# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/6b0b4970-de4f-4150-9107-18369e982676/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 Rb2PtS2 / Immm (71) / materials id 7929](https://mdr.nims.go.jp/datasets/4feaea98-fed1-4aaa-9f2a-5cc9af702936) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 22:36:49]-------------------------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: [3 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: Immm (71)Number of symmetry operations in supercell: 192------------------------------ primitive cell ------------------------------Lattice vectors: a -1.820975725000000 3.604046160000001 4.924142509999999 b 1.820975725000000 -3.604046160000001 4.924142509999999 c 1.820975725000000 3.604046160000001 -4.924142509999999Atomic positions (fractional): *1 S 0.20826746713110 0.50000000000000 0.70826746713110 32.065 2 S 0.79173253286890 0.50000000000000 0.29173253286890 32.065 *3 Rb 0.30838836605905 0.80838836605905 0.50000000000000 85.468 4 Rb 0.69161163394095 0.19161163394095 0.50000000000000 85.468 *5 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084-------------------------------- unit cell ---------------------------------Lattice vectors: a 3.641951450000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.208092320000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.848285019999999Atomic positions (fractional): *1 S 0.50000000000000 0.20826746713110 0.00000000000000 32.065 > 1 2 S 0.50000000000000 0.79173253286890 0.00000000000000 32.065 > 2 3 S 0.00000000000000 0.70826746713110 0.50000000000000 32.065 > 1 4 S 0.00000000000000 0.29173253286890 0.50000000000000 32.065 > 2 *5 Rb 0.00000000000000 0.50000000000000 0.80838836605905 85.468 > 3 6 Rb 0.00000000000000 0.50000000000000 0.19161163394095 85.468 > 4 7 Rb 0.50000000000000 0.00000000000000 0.30838836605905 85.468 > 3 8 Rb 0.50000000000000 0.00000000000000 0.69161163394095 85.468 > 4 *9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 5 10 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 > 5-------------------------------- super cell --------------------------------Lattice vectors: a 10.925854350000003 0.000000000000000 0.000000000000000 b 0.000000000000000 14.416184640000003 0.000000000000000 c 0.000000000000000 0.000000000000000 19.696570039999997Atomic positions (fractional): *1 S 0.16666666666667 0.10413373356555 0.00000000000000 32.065 > 1 2 S 0.50000000000000 0.10413373356555 0.00000000000000 32.065 > 1 3 S 0.83333333333333 0.10413373356555 0.00000000000000 32.065 > 1 4 S 0.16666666666667 0.60413373356555 0.00000000000000 32.065 > 1 5 S 0.50000000000000 0.60413373356555 0.00000000000000 32.065 > 1 6 S 0.83333333333333 0.60413373356555 0.00000000000000 32.065 > 1 7 S 0.16666666666667 0.10413373356555 0.50000000000000 32.065 > 1 8 S 0.50000000000000 0.10413373356555 0.50000000000000 32.065 > 1 9 S 0.83333333333333 0.10413373356555 0.50000000000000 32.065 > 1 10 S 0.16666666666667 0.60413373356555 0.50000000000000 32.065 > 1 11 S 0.50000000000000 0.60413373356555 0.50000000000000 32.065 > 1 12 S 0.83333333333333 0.60413373356555 0.50000000000000 32.065 > 1 13 S 0.16666666666667 0.39586626643445 0.00000000000000 32.065 > 2 14 S 0.50000000000000 0.39586626643445 0.00000000000000 32.065 > 2 15 S 0.83333333333333 0.39586626643445 0.00000000000000 32.065 > 2 16 S 0.16666666666667 0.89586626643445 0.00000000000000 32.065 > 2 17 S 0.50000000000000 0.89586626643445 0.00000000000000 32.065 > 2 18 S 0.83333333333333 0.89586626643445 0.00000000000000 32.065 > 2 19 S 0.16666666666667 0.39586626643445 0.50000000000000 32.065 > 2 20 S 0.50000000000000 0.39586626643445 0.50000000000000 32.065 > 2 21 S 0.83333333333333 0.39586626643445 0.50000000000000 32.065 > 2 22 S 0.16666666666667 0.89586626643445 0.50000000000000 32.065 > 2 23 S 0.50000000000000 0.89586626643445 0.50000000000000 32.065 > 2 24 S 0.83333333333333 0.89586626643445 0.50000000000000 32.065 > 2 25 S 0.00000000000000 0.35413373356555 0.25000000000000 32.065 > 1 26 S 0.33333333333333 0.35413373356555 0.25000000000000 32.065 > 1 27 S 0.66666666666667 0.35413373356555 0.25000000000000 32.065 > 1 28 S 0.00000000000000 0.85413373356555 0.25000000000000 32.065 > 1 29 S 0.33333333333333 0.85413373356555 0.25000000000000 32.065 > 1 30 S 0.66666666666667 0.85413373356555 0.25000000000000 32.065 > 1 31 S 0.00000000000000 0.35413373356555 0.75000000000000 32.065 > 1 32 S 0.33333333333333 0.35413373356555 0.75000000000000 32.065 > 1 33 S 0.66666666666667 0.35413373356555 0.75000000000000 32.065 > 1 34 S 0.00000000000000 0.85413373356555 0.75000000000000 32.065 > 1 35 S 0.33333333333333 0.85413373356555 0.75000000000000 32.065 > 1 36 S 0.66666666666667 0.85413373356555 0.75000000000000 32.065 > 1 37 S 0.00000000000000 0.14586626643445 0.25000000000000 32.065 > 2 38 S 0.33333333333333 0.14586626643445 0.25000000000000 32.065 > 2 39 S 0.66666666666667 0.14586626643445 0.25000000000000 32.065 > 2 40 S 0.00000000000000 0.64586626643445 0.25000000000000 32.065 > 2 41 S 0.33333333333333 0.64586626643445 0.25000000000000 32.065 > 2 42 S 0.66666666666667 0.64586626643445 0.25000000000000 32.065 > 2 43 S 0.00000000000000 0.14586626643445 0.75000000000000 32.065 > 2 44 S 0.33333333333333 0.14586626643445 0.75000000000000 32.065 > 2 45 S 0.66666666666667 0.14586626643445 0.75000000000000 32.065 > 2 46 S 0.00000000000000 0.64586626643445 0.75000000000000 32.065 > 2 47 S 0.33333333333333 0.64586626643445 0.75000000000000 32.065 > 2 48 S 0.66666666666667 0.64586626643445 0.75000000000000 32.065 > 2 *49 Rb 0.00000000000000 0.25000000000000 0.40419418302953 85.468 > 3 50 Rb 0.33333333333333 0.25000000000000 0.40419418302953 85.468 > 3 51 Rb 0.66666666666667 0.25000000000000 0.40419418302953 85.468 > 3 52 Rb 0.00000000000000 0.75000000000000 0.40419418302953 85.468 > 3 53 Rb 0.33333333333333 0.75000000000000 0.40419418302953 85.468 > 3 54 Rb 0.66666666666667 0.75000000000000 0.40419418302953 85.468 > 3 55 Rb 0.00000000000000 0.25000000000000 0.90419418302953 85.468 > 3 56 Rb 0.33333333333333 0.25000000000000 0.90419418302953 85.468 > 3 57 Rb 0.66666666666667 0.25000000000000 0.90419418302953 85.468 > 3 58 Rb 0.00000000000000 0.75000000000000 0.90419418302953 85.468 > 3 59 Rb 0.33333333333333 0.75000000000000 0.90419418302953 85.468 > 3 60 Rb 0.66666666666667 0.75000000000000 0.90419418302953 85.468 > 3 61 Rb 0.00000000000000 0.25000000000000 0.09580581697047 85.468 > 4 62 Rb 0.33333333333333 0.25000000000000 0.09580581697047 85.468 > 4 63 Rb 0.66666666666667 0.25000000000000 0.09580581697047 85.468 > 4 64 Rb 0.00000000000000 0.75000000000000 0.09580581697047 85.468 > 4 65 Rb 0.33333333333333 0.75000000000000 0.09580581697047 85.468 > 4 66 Rb 0.66666666666667 0.75000000000000 0.09580581697047 85.468 > 4 67 Rb 0.00000000000000 0.25000000000000 0.59580581697047 85.468 > 4 68 Rb 0.33333333333333 0.25000000000000 0.59580581697047 85.468 > 4 69 Rb 0.66666666666667 0.25000000000000 0.59580581697047 85.468 > 4 70 Rb 0.00000000000000 0.75000000000000 0.59580581697047 85.468 > 4 71 Rb 0.33333333333333 0.75000000000000 0.59580581697047 85.468 > 4 72 Rb 0.66666666666667 0.75000000000000 0.59580581697047 85.468 > 4 73 Rb 0.16666666666667 0.00000000000000 0.15419418302953 85.468 > 3 74 Rb 0.50000000000000 0.00000000000000 0.15419418302953 85.468 > 3 75 Rb 0.83333333333333 0.00000000000000 0.15419418302953 85.468 > 3 76 Rb 0.16666666666667 0.50000000000000 0.15419418302953 85.468 > 3 77 Rb 0.50000000000000 0.50000000000000 0.15419418302953 85.468 > 3 78 Rb 0.83333333333333 0.50000000000000 0.15419418302953 85.468 > 3 79 Rb 0.16666666666667 0.00000000000000 0.65419418302953 85.468 > 3 80 Rb 0.50000000000000 0.00000000000000 0.65419418302953 85.468 > 3 81 Rb 0.83333333333333 0.00000000000000 0.65419418302953 85.468 > 3 82 Rb 0.16666666666667 0.50000000000000 0.65419418302953 85.468 > 3 83 Rb 0.50000000000000 0.50000000000000 0.65419418302953 85.468 > 3 84 Rb 0.83333333333333 0.50000000000000 0.65419418302953 85.468 > 3 85 Rb 0.16666666666667 0.00000000000000 0.34580581697047 85.468 > 4 86 Rb 0.50000000000000 0.00000000000000 0.34580581697047 85.468 > 4 87 Rb 0.83333333333333 0.00000000000000 0.34580581697047 85.468 > 4 88 Rb 0.16666666666667 0.50000000000000 0.34580581697047 85.468 > 4 89 Rb 0.50000000000000 0.50000000000000 0.34580581697047 85.468 > 4 90 Rb 0.83333333333333 0.50000000000000 0.34580581697047 85.468 > 4 91 Rb 0.16666666666667 0.00000000000000 0.84580581697047 85.468 > 4 92 Rb 0.50000000000000 0.00000000000000 0.84580581697047 85.468 > 4 93 Rb 0.83333333333333 0.00000000000000 0.84580581697047 85.468 > 4 94 Rb 0.16666666666667 0.50000000000000 0.84580581697047 85.468 > 4 95 Rb 0.50000000000000 0.50000000000000 0.84580581697047 85.468 > 4 96 Rb 0.83333333333333 0.50000000000000 0.84580581697047 85.468 > 4 *97 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 5 98 Pt 0.33333333333333 0.00000000000000 0.00000000000000 195.084 > 5 99 Pt 0.66666666666667 0.00000000000000 0.00000000000000 195.084 > 5 100 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 5 101 Pt 0.33333333333333 0.50000000000000 0.00000000000000 195.084 > 5 102 Pt 0.66666666666667 0.50000000000000 0.00000000000000 195.084 > 5 103 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 5 104 Pt 0.33333333333333 0.00000000000000 0.50000000000000 195.084 > 5 105 Pt 0.66666666666667 0.00000000000000 0.50000000000000 195.084 > 5 106 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 5 107 Pt 0.33333333333333 0.50000000000000 0.50000000000000 195.084 > 5 108 Pt 0.66666666666667 0.50000000000000 0.50000000000000 195.084 > 5 109 Pt 0.16666666666667 0.25000000000000 0.25000000000000 195.084 > 5 110 Pt 0.50000000000000 0.25000000000000 0.25000000000000 195.084 > 5 111 Pt 0.83333333333333 0.25000000000000 0.25000000000000 195.084 > 5 112 Pt 0.16666666666667 0.75000000000000 0.25000000000000 195.084 > 5 113 Pt 0.50000000000000 0.75000000000000 0.25000000000000 195.084 > 5 114 Pt 0.83333333333333 0.75000000000000 0.25000000000000 195.084 > 5 115 Pt 0.16666666666667 0.25000000000000 0.75000000000000 195.084 > 5 116 Pt 0.50000000000000 0.25000000000000 0.75000000000000 195.084 > 5 117 Pt 0.83333333333333 0.25000000000000 0.75000000000000 195.084 > 5 118 Pt 0.16666666666667 0.75000000000000 0.75000000000000 195.084 > 5 119 Pt 0.50000000000000 0.75000000000000 0.75000000000000 195.084 > 5 120 Pt 0.83333333333333 0.75000000000000 0.75000000000000 195.084 > 5----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.1758669 0.0000000 0.0000000 0.0000000 4.8475464 0.0000000 0.0000000 0.0000000 3.8371896-------------------------- Born effective charges -------------------------- 1 S -1.4938597 0.0000000 0.0000000 0.0000000 -1.1872165 0.0000000 0.0000000 0.0000000 -0.8022934 2 S -1.4938597 0.0000000 0.0000000 0.0000000 -1.1872165 0.0000000 0.0000000 0.0000000 -0.8022934 3 Rb 0.8631884 0.0000000 0.0000000 0.0000000 1.2858717 0.0000000 0.0000000 0.0000000 1.4559050 4 Rb 0.8631884 0.0000000 0.0000000 0.0000000 1.2858717 0.0000000 0.0000000 0.0000000 1.4559050 5 Pt 1.2613425 0.0000000 0.0000000 0.0000000 -0.1973103 0.0000000 0.0000000 0.0000000 -1.3072233----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 360/360Permutation basis: 3426/3426Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 446Number of blocks in projector: 450Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 94Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 94Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 94Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 66Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 49Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 49Use standard eigh solver.Tree of FC basis block matrices:- (446, 437), data: False|-- (49, 49), data: True|-- (49, 49), data: True|-- (66, 66), data: True|-- (94, 91), data: True|-- (94, 91), data: True|-- (94, 91), data: True-----Solver_atoms: 1 -- 120 / 120Time (Solver_compr_matrix_reshape): 0.005Solver_block: 80 / 80 - Time: 0.322Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.354--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 360/360Permutation basis: 3426/3426Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 446Number of blocks in projector: 450Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 94Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 94Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 94Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 66Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 49Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 49Use standard eigh solver.Tree of FC basis block matrices:- (446, 437), data: False|-- (49, 49), data: True|-- (49, 49), data: True|-- (66, 66), data: True|-- (94, 91), data: True|-- (94, 91), data: True|-- (94, 91), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-07 22:36:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 22:36:54]-------------------------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): [3 2 2]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: Immm (71)------------------------------ primitive cell ------------------------------Lattice vectors: a -1.820975725000000 3.604046160000001 4.924142509999999 b 1.820975725000000 -3.604046160000001 4.924142509999999 c 1.820975725000000 3.604046160000001 -4.924142509999999Atomic positions (fractional): 1 S 0.20826746713110 0.50000000000000 0.70826746713110 32.065 2 S 0.79173253286890 0.50000000000000 0.29173253286890 32.065 3 Rb 0.30838836605905 0.80838836605905 0.50000000000000 85.468 4 Rb 0.69161163394095 0.19161163394095 0.50000000000000 85.468 5 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084-------------------------------- supercell ---------------------------------Lattice vectors: a 10.925854350000003 0.000000000000000 0.000000000000000 b 0.000000000000000 14.416184640000003 0.000000000000000 c 0.000000000000000 0.000000000000000 19.696570039999997Atomic positions (fractional): 1 S 0.16666666666667 0.10413373356555 0.00000000000000 32.065 > 1 2 S 0.50000000000000 0.10413373356555 0.00000000000000 32.065 > 1 3 S 0.83333333333333 0.10413373356555 0.00000000000000 32.065 > 1 4 S 0.16666666666667 0.60413373356555 0.00000000000000 32.065 > 1 5 S 0.50000000000000 0.60413373356555 0.00000000000000 32.065 > 1 6 S 0.83333333333333 0.60413373356555 0.00000000000000 32.065 > 1 7 S 0.16666666666667 0.10413373356555 0.50000000000000 32.065 > 1 8 S 0.50000000000000 0.10413373356555 0.50000000000000 32.065 > 1 9 S 0.83333333333333 0.10413373356555 0.50000000000000 32.065 > 1 10 S 0.16666666666667 0.60413373356555 0.50000000000000 32.065 > 1 11 S 0.50000000000000 0.60413373356555 0.50000000000000 32.065 > 1 12 S 0.83333333333333 0.60413373356555 0.50000000000000 32.065 > 1 13 S 0.16666666666667 0.39586626643445 0.00000000000000 32.065 > 13 14 S 0.50000000000000 0.39586626643445 0.00000000000000 32.065 > 13 15 S 0.83333333333333 0.39586626643445 0.00000000000000 32.065 > 13 16 S 0.16666666666667 0.89586626643445 0.00000000000000 32.065 > 13 17 S 0.50000000000000 0.89586626643445 0.00000000000000 32.065 > 13 18 S 0.83333333333333 0.89586626643445 0.00000000000000 32.065 > 13 19 S 0.16666666666667 0.39586626643445 0.50000000000000 32.065 > 13 20 S 0.50000000000000 0.39586626643445 0.50000000000000 32.065 > 13 21 S 0.83333333333333 0.39586626643445 0.50000000000000 32.065 > 13 22 S 0.16666666666667 0.89586626643445 0.50000000000000 32.065 > 13 23 S 0.50000000000000 0.89586626643445 0.50000000000000 32.065 > 13 24 S 0.83333333333333 0.89586626643445 0.50000000000000 32.065 > 13 25 S 0.00000000000000 0.35413373356555 0.25000000000000 32.065 > 1 26 S 0.33333333333333 0.35413373356555 0.25000000000000 32.065 > 1 27 S 0.66666666666667 0.35413373356555 0.25000000000000 32.065 > 1 28 S 0.00000000000000 0.85413373356555 0.25000000000000 32.065 > 1 29 S 0.33333333333333 0.85413373356555 0.25000000000000 32.065 > 1 30 S 0.66666666666667 0.85413373356555 0.25000000000000 32.065 > 1 31 S 0.00000000000000 0.35413373356555 0.75000000000000 32.065 > 1 32 S 0.33333333333333 0.35413373356555 0.75000000000000 32.065 > 1 33 S 0.66666666666667 0.35413373356555 0.75000000000000 32.065 > 1 34 S 0.00000000000000 0.85413373356555 0.75000000000000 32.065 > 1 35 S 0.33333333333333 0.85413373356555 0.75000000000000 32.065 > 1 36 S 0.66666666666667 0.85413373356555 0.75000000000000 32.065 > 1 37 S 0.00000000000000 0.14586626643445 0.25000000000000 32.065 > 13 38 S 0.33333333333333 0.14586626643445 0.25000000000000 32.065 > 13 39 S 0.66666666666667 0.14586626643445 0.25000000000000 32.065 > 13 40 S 0.00000000000000 0.64586626643445 0.25000000000000 32.065 > 13 41 S 0.33333333333333 0.64586626643445 0.25000000000000 32.065 > 13 42 S 0.66666666666667 0.64586626643445 0.25000000000000 32.065 > 13 43 S 0.00000000000000 0.14586626643445 0.75000000000000 32.065 > 13 44 S 0.33333333333333 0.14586626643445 0.75000000000000 32.065 > 13 45 S 0.66666666666667 0.14586626643445 0.75000000000000 32.065 > 13 46 S 0.00000000000000 0.64586626643445 0.75000000000000 32.065 > 13 47 S 0.33333333333333 0.64586626643445 0.75000000000000 32.065 > 13 48 S 0.66666666666667 0.64586626643445 0.75000000000000 32.065 > 13 49 Rb 0.00000000000000 0.25000000000000 0.40419418302953 85.468 > 49 50 Rb 0.33333333333333 0.25000000000000 0.40419418302953 85.468 > 49 51 Rb 0.66666666666667 0.25000000000000 0.40419418302953 85.468 > 49 52 Rb 0.00000000000000 0.75000000000000 0.40419418302953 85.468 > 49 53 Rb 0.33333333333333 0.75000000000000 0.40419418302953 85.468 > 49 54 Rb 0.66666666666667 0.75000000000000 0.40419418302953 85.468 > 49 55 Rb 0.00000000000000 0.25000000000000 0.90419418302953 85.468 > 49 56 Rb 0.33333333333333 0.25000000000000 0.90419418302953 85.468 > 49 57 Rb 0.66666666666667 0.25000000000000 0.90419418302953 85.468 > 49 58 Rb 0.00000000000000 0.75000000000000 0.90419418302953 85.468 > 49 59 Rb 0.33333333333333 0.75000000000000 0.90419418302953 85.468 > 49 60 Rb 0.66666666666667 0.75000000000000 0.90419418302953 85.468 > 49 61 Rb 0.00000000000000 0.25000000000000 0.09580581697047 85.468 > 61 62 Rb 0.33333333333333 0.25000000000000 0.09580581697047 85.468 > 61 63 Rb 0.66666666666667 0.25000000000000 0.09580581697047 85.468 > 61 64 Rb 0.00000000000000 0.75000000000000 0.09580581697047 85.468 > 61 65 Rb 0.33333333333333 0.75000000000000 0.09580581697047 85.468 > 61 66 Rb 0.66666666666667 0.75000000000000 0.09580581697047 85.468 > 61 67 Rb 0.00000000000000 0.25000000000000 0.59580581697047 85.468 > 61 68 Rb 0.33333333333333 0.25000000000000 0.59580581697047 85.468 > 61 69 Rb 0.66666666666667 0.25000000000000 0.59580581697047 85.468 > 61 70 Rb 0.00000000000000 0.75000000000000 0.59580581697047 85.468 > 61 71 Rb 0.33333333333333 0.75000000000000 0.59580581697047 85.468 > 61 72 Rb 0.66666666666667 0.75000000000000 0.59580581697047 85.468 > 61 73 Rb 0.16666666666667 0.00000000000000 0.15419418302953 85.468 > 49 74 Rb 0.50000000000000 0.00000000000000 0.15419418302953 85.468 > 49 75 Rb 0.83333333333333 0.00000000000000 0.15419418302953 85.468 > 49 76 Rb 0.16666666666667 0.50000000000000 0.15419418302953 85.468 > 49 77 Rb 0.50000000000000 0.50000000000000 0.15419418302953 85.468 > 49 78 Rb 0.83333333333333 0.50000000000000 0.15419418302953 85.468 > 49 79 Rb 0.16666666666667 0.00000000000000 0.65419418302953 85.468 > 49 80 Rb 0.50000000000000 0.00000000000000 0.65419418302953 85.468 > 49 81 Rb 0.83333333333333 0.00000000000000 0.65419418302953 85.468 > 49 82 Rb 0.16666666666667 0.50000000000000 0.65419418302953 85.468 > 49 83 Rb 0.50000000000000 0.50000000000000 0.65419418302953 85.468 > 49 84 Rb 0.83333333333333 0.50000000000000 0.65419418302953 85.468 > 49 85 Rb 0.16666666666667 0.00000000000000 0.34580581697047 85.468 > 61 86 Rb 0.50000000000000 0.00000000000000 0.34580581697047 85.468 > 61 87 Rb 0.83333333333333 0.00000000000000 0.34580581697047 85.468 > 61 88 Rb 0.16666666666667 0.50000000000000 0.34580581697047 85.468 > 61 89 Rb 0.50000000000000 0.50000000000000 0.34580581697047 85.468 > 61 90 Rb 0.83333333333333 0.50000000000000 0.34580581697047 85.468 > 61 91 Rb 0.16666666666667 0.00000000000000 0.84580581697047 85.468 > 61 92 Rb 0.50000000000000 0.00000000000000 0.84580581697047 85.468 > 61 93 Rb 0.83333333333333 0.00000000000000 0.84580581697047 85.468 > 61 94 Rb 0.16666666666667 0.50000000000000 0.84580581697047 85.468 > 61 95 Rb 0.50000000000000 0.50000000000000 0.84580581697047 85.468 > 61 96 Rb 0.83333333333333 0.50000000000000 0.84580581697047 85.468 > 61 97 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 97 98 Pt 0.33333333333333 0.00000000000000 0.00000000000000 195.084 > 97 99 Pt 0.66666666666667 0.00000000000000 0.00000000000000 195.084 > 97 100 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 97 101 Pt 0.33333333333333 0.50000000000000 0.00000000000000 195.084 > 97 102 Pt 0.66666666666667 0.50000000000000 0.00000000000000 195.084 > 97 103 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 97 104 Pt 0.33333333333333 0.00000000000000 0.50000000000000 195.084 > 97 105 Pt 0.66666666666667 0.00000000000000 0.50000000000000 195.084 > 97 106 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 97 107 Pt 0.33333333333333 0.50000000000000 0.50000000000000 195.084 > 97 108 Pt 0.66666666666667 0.50000000000000 0.50000000000000 195.084 > 97 109 Pt 0.16666666666667 0.25000000000000 0.25000000000000 195.084 > 97 110 Pt 0.50000000000000 0.25000000000000 0.25000000000000 195.084 > 97 111 Pt 0.83333333333333 0.25000000000000 0.25000000000000 195.084 > 97 112 Pt 0.16666666666667 0.75000000000000 0.25000000000000 195.084 > 97 113 Pt 0.50000000000000 0.75000000000000 0.25000000000000 195.084 > 97 114 Pt 0.83333333333333 0.75000000000000 0.25000000000000 195.084 > 97 115 Pt 0.16666666666667 0.25000000000000 0.75000000000000 195.084 > 97 116 Pt 0.50000000000000 0.25000000000000 0.75000000000000 195.084 > 97 117 Pt 0.83333333333333 0.25000000000000 0.75000000000000 195.084 > 97 118 Pt 0.16666666666667 0.75000000000000 0.75000000000000 195.084 > 97 119 Pt 0.50000000000000 0.75000000000000 0.75000000000000 195.084 > 97 120 Pt 0.83333333333333 0.75000000000000 0.75000000000000 195.084 > 97----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.1758669 0.0000000 0.0000000 0.0000000 4.8475464 0.0000000 0.0000000 0.0000000 3.8371896-------------------------- Born effective charges -------------------------- 1 S -1.4938597 0.0000000 0.0000000 0.0000000 -1.1872165 0.0000000 0.0000000 0.0000000 -0.8022934 2 S -1.4938597 0.0000000 0.0000000 0.0000000 -1.1872165 0.0000000 0.0000000 0.0000000 -0.8022934 3 Rb 0.8631884 0.0000000 0.0000000 0.0000000 1.2858717 0.0000000 0.0000000 0.0000000 1.4559050 4 Rb 0.8631884 0.0000000 0.0000000 0.0000000 1.2858717 0.0000000 0.0000000 0.0000000 1.4559050 5 Pt 1.2613425 0.0000000 0.0000000 0.0000000 -0.1973103 0.0000000 0.0000000 0.0000000 -1.3072233----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 49, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 97, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) 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 2026-01-07 22:37:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 22:37:02]-------------------------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): [3 2 2]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: Immm (71)------------------------------ primitive cell ------------------------------Lattice vectors: a -1.820975725000000 3.604046160000001 4.924142509999999 b 1.820975725000000 -3.604046160000001 4.924142509999999 c 1.820975725000000 3.604046160000001 -4.924142509999999Atomic positions (fractional): 1 S 0.20826746713110 0.50000000000000 0.70826746713110 32.065 2 S 0.79173253286890 0.50000000000000 0.29173253286890 32.065 3 Rb 0.30838836605905 0.80838836605905 0.50000000000000 85.468 4 Rb 0.69161163394095 0.19161163394095 0.50000000000000 85.468 5 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084-------------------------------- supercell ---------------------------------Lattice vectors: a 10.925854350000003 0.000000000000000 0.000000000000000 b 0.000000000000000 14.416184640000003 0.000000000000000 c 0.000000000000000 0.000000000000000 19.696570039999997Atomic positions (fractional): 1 S 0.16666666666667 0.10413373356555 0.00000000000000 32.065 > 1 2 S 0.50000000000000 0.10413373356555 0.00000000000000 32.065 > 1 3 S 0.83333333333333 0.10413373356555 0.00000000000000 32.065 > 1 4 S 0.16666666666667 0.60413373356555 0.00000000000000 32.065 > 1 5 S 0.50000000000000 0.60413373356555 0.00000000000000 32.065 > 1 6 S 0.83333333333333 0.60413373356555 0.00000000000000 32.065 > 1 7 S 0.16666666666667 0.10413373356555 0.50000000000000 32.065 > 1 8 S 0.50000000000000 0.10413373356555 0.50000000000000 32.065 > 1 9 S 0.83333333333333 0.10413373356555 0.50000000000000 32.065 > 1 10 S 0.16666666666667 0.60413373356555 0.50000000000000 32.065 > 1 11 S 0.50000000000000 0.60413373356555 0.50000000000000 32.065 > 1 12 S 0.83333333333333 0.60413373356555 0.50000000000000 32.065 > 1 13 S 0.16666666666667 0.39586626643445 0.00000000000000 32.065 > 13 14 S 0.50000000000000 0.39586626643445 0.00000000000000 32.065 > 13 15 S 0.83333333333333 0.39586626643445 0.00000000000000 32.065 > 13 16 S 0.16666666666667 0.89586626643445 0.00000000000000 32.065 > 13 17 S 0.50000000000000 0.89586626643445 0.00000000000000 32.065 > 13 18 S 0.83333333333333 0.89586626643445 0.00000000000000 32.065 > 13 19 S 0.16666666666667 0.39586626643445 0.50000000000000 32.065 > 13 20 S 0.50000000000000 0.39586626643445 0.50000000000000 32.065 > 13 21 S 0.83333333333333 0.39586626643445 0.50000000000000 32.065 > 13 22 S 0.16666666666667 0.89586626643445 0.50000000000000 32.065 > 13 23 S 0.50000000000000 0.89586626643445 0.50000000000000 32.065 > 13 24 S 0.83333333333333 0.89586626643445 0.50000000000000 32.065 > 13 25 S 0.00000000000000 0.35413373356555 0.25000000000000 32.065 > 1 26 S 0.33333333333333 0.35413373356555 0.25000000000000 32.065 > 1 27 S 0.66666666666667 0.35413373356555 0.25000000000000 32.065 > 1 28 S 0.00000000000000 0.85413373356555 0.25000000000000 32.065 > 1 29 S 0.33333333333333 0.85413373356555 0.25000000000000 32.065 > 1 30 S 0.66666666666667 0.85413373356555 0.25000000000000 32.065 > 1 31 S 0.00000000000000 0.35413373356555 0.75000000000000 32.065 > 1 32 S 0.33333333333333 0.35413373356555 0.75000000000000 32.065 > 1 33 S 0.66666666666667 0.35413373356555 0.75000000000000 32.065 > 1 34 S 0.00000000000000 0.85413373356555 0.75000000000000 32.065 > 1 35 S 0.33333333333333 0.85413373356555 0.75000000000000 32.065 > 1 36 S 0.66666666666667 0.85413373356555 0.75000000000000 32.065 > 1 37 S 0.00000000000000 0.14586626643445 0.25000000000000 32.065 > 13 38 S 0.33333333333333 0.14586626643445 0.25000000000000 32.065 > 13 39 S 0.66666666666667 0.14586626643445 0.25000000000000 32.065 > 13 40 S 0.00000000000000 0.64586626643445 0.25000000000000 32.065 > 13 41 S 0.33333333333333 0.64586626643445 0.25000000000000 32.065 > 13 42 S 0.66666666666667 0.64586626643445 0.25000000000000 32.065 > 13 43 S 0.00000000000000 0.14586626643445 0.75000000000000 32.065 > 13 44 S 0.33333333333333 0.14586626643445 0.75000000000000 32.065 > 13 45 S 0.66666666666667 0.14586626643445 0.75000000000000 32.065 > 13 46 S 0.00000000000000 0.64586626643445 0.75000000000000 32.065 > 13 47 S 0.33333333333333 0.64586626643445 0.75000000000000 32.065 > 13 48 S 0.66666666666667 0.64586626643445 0.75000000000000 32.065 > 13 49 Rb 0.00000000000000 0.25000000000000 0.40419418302953 85.468 > 49 50 Rb 0.33333333333333 0.25000000000000 0.40419418302953 85.468 > 49 51 Rb 0.66666666666667 0.25000000000000 0.40419418302953 85.468 > 49 52 Rb 0.00000000000000 0.75000000000000 0.40419418302953 85.468 > 49 53 Rb 0.33333333333333 0.75000000000000 0.40419418302953 85.468 > 49 54 Rb 0.66666666666667 0.75000000000000 0.40419418302953 85.468 > 49 55 Rb 0.00000000000000 0.25000000000000 0.90419418302953 85.468 > 49 56 Rb 0.33333333333333 0.25000000000000 0.90419418302953 85.468 > 49 57 Rb 0.66666666666667 0.25000000000000 0.90419418302953 85.468 > 49 58 Rb 0.00000000000000 0.75000000000000 0.90419418302953 85.468 > 49 59 Rb 0.33333333333333 0.75000000000000 0.90419418302953 85.468 > 49 60 Rb 0.66666666666667 0.75000000000000 0.90419418302953 85.468 > 49 61 Rb 0.00000000000000 0.25000000000000 0.09580581697047 85.468 > 61 62 Rb 0.33333333333333 0.25000000000000 0.09580581697047 85.468 > 61 63 Rb 0.66666666666667 0.25000000000000 0.09580581697047 85.468 > 61 64 Rb 0.00000000000000 0.75000000000000 0.09580581697047 85.468 > 61 65 Rb 0.33333333333333 0.75000000000000 0.09580581697047 85.468 > 61 66 Rb 0.66666666666667 0.75000000000000 0.09580581697047 85.468 > 61 67 Rb 0.00000000000000 0.25000000000000 0.59580581697047 85.468 > 61 68 Rb 0.33333333333333 0.25000000000000 0.59580581697047 85.468 > 61 69 Rb 0.66666666666667 0.25000000000000 0.59580581697047 85.468 > 61 70 Rb 0.00000000000000 0.75000000000000 0.59580581697047 85.468 > 61 71 Rb 0.33333333333333 0.75000000000000 0.59580581697047 85.468 > 61 72 Rb 0.66666666666667 0.75000000000000 0.59580581697047 85.468 > 61 73 Rb 0.16666666666667 0.00000000000000 0.15419418302953 85.468 > 49 74 Rb 0.50000000000000 0.00000000000000 0.15419418302953 85.468 > 49 75 Rb 0.83333333333333 0.00000000000000 0.15419418302953 85.468 > 49 76 Rb 0.16666666666667 0.50000000000000 0.15419418302953 85.468 > 49 77 Rb 0.50000000000000 0.50000000000000 0.15419418302953 85.468 > 49 78 Rb 0.83333333333333 0.50000000000000 0.15419418302953 85.468 > 49 79 Rb 0.16666666666667 0.00000000000000 0.65419418302953 85.468 > 49 80 Rb 0.50000000000000 0.00000000000000 0.65419418302953 85.468 > 49 81 Rb 0.83333333333333 0.00000000000000 0.65419418302953 85.468 > 49 82 Rb 0.16666666666667 0.50000000000000 0.65419418302953 85.468 > 49 83 Rb 0.50000000000000 0.50000000000000 0.65419418302953 85.468 > 49 84 Rb 0.83333333333333 0.50000000000000 0.65419418302953 85.468 > 49 85 Rb 0.16666666666667 0.00000000000000 0.34580581697047 85.468 > 61 86 Rb 0.50000000000000 0.00000000000000 0.34580581697047 85.468 > 61 87 Rb 0.83333333333333 0.00000000000000 0.34580581697047 85.468 > 61 88 Rb 0.16666666666667 0.50000000000000 0.34580581697047 85.468 > 61 89 Rb 0.50000000000000 0.50000000000000 0.34580581697047 85.468 > 61 90 Rb 0.83333333333333 0.50000000000000 0.34580581697047 85.468 > 61 91 Rb 0.16666666666667 0.00000000000000 0.84580581697047 85.468 > 61 92 Rb 0.50000000000000 0.00000000000000 0.84580581697047 85.468 > 61 93 Rb 0.83333333333333 0.00000000000000 0.84580581697047 85.468 > 61 94 Rb 0.16666666666667 0.50000000000000 0.84580581697047 85.468 > 61 95 Rb 0.50000000000000 0.50000000000000 0.84580581697047 85.468 > 61 96 Rb 0.83333333333333 0.50000000000000 0.84580581697047 85.468 > 61 97 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 97 98 Pt 0.33333333333333 0.00000000000000 0.00000000000000 195.084 > 97 99 Pt 0.66666666666667 0.00000000000000 0.00000000000000 195.084 > 97 100 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 97 101 Pt 0.33333333333333 0.50000000000000 0.00000000000000 195.084 > 97 102 Pt 0.66666666666667 0.50000000000000 0.00000000000000 195.084 > 97 103 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 97 104 Pt 0.33333333333333 0.00000000000000 0.50000000000000 195.084 > 97 105 Pt 0.66666666666667 0.00000000000000 0.50000000000000 195.084 > 97 106 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 97 107 Pt 0.33333333333333 0.50000000000000 0.50000000000000 195.084 > 97 108 Pt 0.66666666666667 0.50000000000000 0.50000000000000 195.084 > 97 109 Pt 0.16666666666667 0.25000000000000 0.25000000000000 195.084 > 97 110 Pt 0.50000000000000 0.25000000000000 0.25000000000000 195.084 > 97 111 Pt 0.83333333333333 0.25000000000000 0.25000000000000 195.084 > 97 112 Pt 0.16666666666667 0.75000000000000 0.25000000000000 195.084 > 97 113 Pt 0.50000000000000 0.75000000000000 0.25000000000000 195.084 > 97 114 Pt 0.83333333333333 0.75000000000000 0.25000000000000 195.084 > 97 115 Pt 0.16666666666667 0.25000000000000 0.75000000000000 195.084 > 97 116 Pt 0.50000000000000 0.25000000000000 0.75000000000000 195.084 > 97 117 Pt 0.83333333333333 0.25000000000000 0.75000000000000 195.084 > 97 118 Pt 0.16666666666667 0.75000000000000 0.75000000000000 195.084 > 97 119 Pt 0.50000000000000 0.75000000000000 0.75000000000000 195.084 > 97 120 Pt 0.83333333333333 0.75000000000000 0.75000000000000 195.084 > 97----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 6.1758669 0.0000000 0.0000000 0.0000000 4.8475464 0.0000000 0.0000000 0.0000000 3.8371896-------------------------- Born effective charges -------------------------- 1 S -1.4938597 0.0000000 0.0000000 0.0000000 -1.1872165 0.0000000 0.0000000 0.0000000 -0.8022934 2 S -1.4938597 0.0000000 0.0000000 0.0000000 -1.1872165 0.0000000 0.0000000 0.0000000 -0.8022934 3 Rb 0.8631884 0.0000000 0.0000000 0.0000000 1.2858717 0.0000000 0.0000000 0.0000000 1.4559050 4 Rb 0.8631884 0.0000000 0.0000000 0.0000000 1.2858717 0.0000000 0.0000000 0.0000000 1.4559050 5 Pt 1.2613425 0.0000000 0.0000000 0.0000000 -0.1973103 0.0000000 0.0000000 0.0000000 -1.3072233----------------------------------------------------------------------------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 (xx) 0.00000000 (xx) --------------------------- 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 ... Generalized regular grid: [ 1 7 140 ]Grid generation matrix: [ 0 14 14 ] [ 7 0 7 ] [ 5 5 0 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.82, Number of G-points: 295, Lambda: 0.19Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/180) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 180Calculating 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 1.795 ( 0.000 0.000 0.000) 0.000 2.036 ( 0.000 0.000 0.000) 0.000 2.189 ( 0.000 0.000 0.000) 0.000 2.198 ( 0.000 0.000 0.000) 0.000 2.837 ( 0.000 0.000 0.000) 0.000 2.923 ( 0.000 0.000 0.000) 0.000 3.835 ( 0.000 0.000 0.000) 0.000 5.692 ( 0.000 0.000 0.000) 0.000 9.086 ( 0.000 0.000 0.000) 0.000 9.240 ( 0.000 0.000 0.000) 0.000 9.294 ( 0.000 0.000 0.000) 0.000 10.510 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/180) =======================q-point: (-0.14 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 297Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.552 ( 11.114 -11.169 -0.000) 15.757 0.727 ( 18.839 -8.076 -0.000) 20.497 1.803 ( 29.529 -4.753 -0.000) 29.909 2.054 ( 9.123 2.066 -0.000) 9.354 2.126 ( 4.855 0.026 -0.000) 4.855 2.145 ( -5.150 -8.877 0.000) 10.263 2.701 ( 15.412 1.001 -0.000) 15.444 2.788 ( -2.285 0.347 0.000) 2.311 2.989 ( 6.099 1.504 -0.000) 6.282 4.090 ( 12.233 -0.830 -0.000) 12.261 5.419 ( -12.892 0.794 0.000) 12.916 8.950 ( -4.437 -1.227 0.000) 4.603 9.348 ( 2.404 4.886 -0.000) 5.446 9.621 ( -1.607 0.041 0.000) 1.608 10.556 ( 1.413 0.259 -0.000) 1.436======================= Grid point 2 (3/180) =======================q-point: (-0.29 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 297Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.271 ( 13.948 -9.130 -0.000) 16.670 1.695 ( 15.705 0.192 -0.000) 15.706 2.011 ( 11.596 -4.031 -0.000) 12.276 2.014 ( -1.998 4.756 -0.000) 5.159 2.543 ( 9.127 1.607 -0.000) 9.267 2.693 ( -0.548 -1.067 0.000) 1.200 2.777 ( 0.686 -1.881 0.000) 2.002 2.869 ( 9.944 -2.837 -0.000) 10.341 4.089 ( 35.199 -0.005 -0.000) 35.199 4.669 ( 8.974 -0.170 -0.000) 8.975 4.748 ( -13.234 1.982 0.000) 13.382 8.774 ( -6.754 -1.474 0.000) 6.913 9.227 ( -0.076 6.465 -0.000) 6.466 9.580 ( -1.512 -0.309 0.000) 1.543 10.510 ( -3.983 0.744 0.000) 4.052======================= Grid point 3 (4/180) =======================q-point: (-0.43 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 297Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.818 ( 2.517 1.627 -0.000) 2.997 1.878 ( 0.354 -2.733 0.000) 2.756 1.887 ( 3.304 -2.051 -0.000) 3.889 2.544 ( 1.299 1.084 -0.000) 1.692 2.603 ( 0.891 0.464 -0.000) 1.004 2.920 ( 4.576 -1.759 -0.000) 4.902 3.000 ( 11.734 -2.182 -0.000) 11.935 3.272 ( 5.801 0.674 -0.000) 5.840 4.013 ( -12.358 2.217 0.000) 12.555 5.108 ( 6.029 0.410 -0.000) 6.043 5.121 ( 14.598 0.180 -0.000) 14.599 8.513 ( -5.774 -0.935 0.000) 5.849 9.182 ( 2.278 3.092 -0.000) 3.840 9.539 ( -0.613 -0.424 0.000) 0.746 10.263 ( -5.430 0.884 0.000) 5.502======================= Grid point 7 (5/180) =======================q-point: ( 0.14 0.06 0.01)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.522 ( 4.978 10.795 9.843) 15.433 0.741 ( 6.134 10.222 19.682) 23.011 1.162 ( 32.650 14.641 7.436) 36.547 1.864 ( 7.839 -0.658 -0.483) 7.882 2.069 ( 0.867 1.320 -0.507) 1.658 2.221 ( -4.639 1.493 -6.606) 8.209 2.321 ( 14.915 -3.574 -3.232) 15.674 2.909 ( -6.845 4.973 -3.884) 9.310 3.127 ( -7.643 -5.762 13.707) 16.718 3.889 ( 5.877 1.722 -1.638) 6.339 5.685 ( -10.534 -3.779 4.708) 12.141 9.036 ( -4.372 0.964 -0.174) 4.480 9.287 ( 2.807 -1.738 0.000) 3.302 9.543 ( 5.887 -0.144 -6.037) 8.433 10.514 ( 1.401 -0.337 -0.496) 1.524======================= Grid point 8 (6/180) =======================q-point: (-0.01 0.21 0.01)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.929 ( 11.921 0.000 17.791) 21.416 1.222 ( 29.967 -0.000 2.012) 30.035 1.875 ( -5.211 0.000 -1.316) 5.374 2.179 ( -0.883 0.000 2.810) 2.945 2.324 ( 14.850 -0.000 -0.070) 14.850 2.368 ( 20.739 -0.000 0.017) 20.739 2.602 ( -1.170 -0.000 -6.970) 7.068 2.914 ( -2.088 0.000 5.896) 6.255 3.434 ( 30.981 -0.000 -0.206) 30.982 4.340 ( 15.930 -0.000 -1.799) 16.031 5.150 ( -17.163 0.000 1.326) 17.214 8.846 ( -4.877 0.000 -0.103) 4.878 9.471 ( 1.985 -0.000 0.026) 1.985 9.519 ( -3.008 0.000 -1.658) 3.435 10.560 ( -0.421 -0.000 -0.704) 0.821======================= Grid point 9 (7/180) =======================q-point: (-0.15 0.35 0.01)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.552 ( 15.623 -2.593 8.423) 17.937 1.704 ( -0.880 -3.724 0.363) 3.844 2.024 ( -3.101 2.593 -0.706) 4.104 2.484 ( 11.177 3.782 -3.648) 12.351 2.569 ( 14.576 0.178 -2.201) 14.742 2.732 ( 2.648 -0.556 1.183) 2.953 2.799 ( 2.298 -0.724 1.678) 2.936 3.012 ( 9.219 -3.671 -0.119) 9.924 4.434 ( -16.184 2.139 0.884) 16.349 4.715 ( 27.379 0.218 0.261) 27.381 4.935 ( 11.714 -0.298 -0.688) 11.738 8.604 ( -7.775 -0.840 -0.069) 7.820 9.363 ( 0.801 5.791 -0.360) 5.857 9.521 ( -1.527 -1.827 -0.256) 2.395 10.433 ( -5.253 1.012 -0.098) 5.351======================= Grid point 10 (8/180) =======================q-point: (-0.29 0.49 0.01)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.799 ( 0.485 -3.480 -1.271) 3.736 1.849 ( -1.413 1.268 0.920) 2.109 2.015 ( 3.588 0.484 4.913) 6.103 2.528 ( -0.392 2.442 -7.138) 7.554 2.608 ( -0.058 -0.888 0.684) 1.122 2.964 ( 1.922 -0.751 0.183) 2.072 3.112 ( 2.464 -0.869 0.357) 2.637 3.291 ( -2.261 -0.684 -1.562) 2.832 3.976 ( -1.026 3.338 2.980) 4.591 5.165 ( -0.532 0.017 -0.081) 0.539 5.279 ( 0.150 0.856 -0.014) 0.869 8.425 ( -0.050 -1.604 0.128) 1.610 9.298 ( -0.328 5.646 -0.045) 5.656 9.505 ( -0.238 -1.572 -0.079) 1.592 10.244 ( 0.164 2.446 -0.030) 2.452======================= Grid point 11 (9/180) =======================q-point: ( 0.56 -0.36 0.01)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.766 ( -2.376 -0.128 1.536) 2.832 1.878 ( -4.473 2.841 1.316) 5.460 1.886 ( -2.446 0.003 0.953) 2.625 2.420 ( -4.208 1.541 -4.727) 6.514 2.546 ( -13.560 0.761 -0.531) 13.592 2.788 ( -4.541 0.705 -1.033) 4.710 2.873 ( -3.379 1.400 0.087) 3.658 3.081 ( -9.315 -2.885 0.110) 9.752 4.332 ( 17.957 0.480 1.846) 18.058 4.715 ( -26.506 0.451 -0.078) 26.510 4.918 ( -11.729 -1.014 0.158) 11.773 8.653 ( 7.758 -1.014 0.057) 7.824 9.131 ( -1.702 2.510 0.073) 3.034 9.548 ( 0.889 -0.599 -0.026) 1.072 10.387 ( 6.292 0.542 -0.002) 6.315======================= Grid point 12 (10/180) =======================q-point: ( 0.42 -0.22 0.01)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.297 ( -15.861 6.486 1.766) 17.226 1.405 ( -7.438 8.085 7.175) 13.121 1.933 ( -0.218 -4.146 -0.693) 4.209 2.013 ( -1.075 2.158 -0.759) 2.528 2.287 ( -10.773 -1.976 -2.044) 11.142 2.589 ( -13.309 2.410 -1.863) 13.653 2.694 ( 0.413 -0.444 -2.044) 2.132 2.965 ( 4.315 0.607 2.723) 5.138 3.372 ( -37.442 1.591 0.310) 37.477 4.381 ( -14.870 -0.575 0.062) 14.881 5.079 ( 17.506 -0.952 0.667) 17.544 8.911 ( 4.859 0.706 -0.186) 4.913 9.151 ( 2.002 -2.550 -0.018) 3.242 9.580 ( -0.429 -0.930 -0.419) 1.106 10.547 ( 0.900 -0.414 -0.158) 1.004======================= Grid point 13 (11/180) =======================q-point: ( 0.28 -0.08 0.01)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.770 ( -1.701 13.379 6.819) 15.113 1.010 ( -5.406 15.854 11.477) 20.305 1.483 ( -21.574 15.543 5.509) 27.155 1.847 ( -7.358 -1.045 -0.222) 7.436 2.047 ( -1.691 -2.272 -1.236) 3.091 2.211 ( -15.806 -7.111 -0.217) 17.333 2.253 ( 4.236 0.831 -10.355) 11.218 2.934 ( 7.594 -3.951 4.303) 9.581 3.081 ( 2.242 2.650 1.898) 3.956 3.925 ( -5.844 1.635 0.251) 6.073 5.622 ( 7.659 -2.539 1.860) 8.281 9.054 ( 3.583 0.769 -0.169) 3.668 9.256 ( 0.278 -1.354 0.015) 1.383 9.526 ( -4.220 -1.457 -2.877) 5.311 10.506 ( -1.787 -0.451 -0.415) 1.889======================= Grid point 14 (12/180) =======================q-point: ( 0.27 0.13 0.01)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 491Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.996 ( 8.134 6.306 6.775) 12.322 1.393 ( 3.426 7.975 15.190) 17.495 1.896 ( 3.150 -0.730 -0.778) 3.326 2.036 ( 5.556 -1.835 0.921) 5.924 2.067 ( 8.348 -2.361 -3.584) 9.387 2.151 ( 15.146 7.302 0.320) 16.818 2.615 ( 22.341 -6.671 -3.966) 23.651 2.783 ( -0.137 6.406 -0.247) 6.412 3.128 ( -2.736 -3.381 4.785) 6.466 4.078 ( 11.570 3.193 -1.813) 12.139 5.432 ( -13.760 -2.462 0.473) 13.987 8.971 ( -4.208 1.313 -0.205) 4.413 9.249 ( -0.598 -3.820 -0.225) 3.873 9.544 ( 2.793 -0.066 -1.891) 3.373 10.532 ( 1.498 0.055 -0.485) 1.576======================= Grid point 15 (13/180) =======================q-point: ( 0.13 0.27 0.01)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 491Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.538 ( 10.484 2.560 15.038) 18.509 1.698 ( 7.001 0.328 0.247) 7.013 1.901 ( 13.712 -0.194 -1.708) 13.820 2.194 ( 5.037 -3.296 3.318) 6.873 2.407 ( -1.644 0.172 -6.091) 6.311 2.603 ( 10.553 1.488 1.571) 10.773 2.732 ( 10.785 2.684 -0.996) 11.158 2.938 ( -2.290 0.083 1.911) 2.984 4.102 ( 34.569 -0.195 0.474) 34.573 4.628 ( 15.132 0.603 -1.812) 15.252 4.804 ( -17.555 -1.163 0.383) 17.598 8.744 ( -6.519 1.016 -0.166) 6.600 9.347 ( -0.298 -6.440 -0.694) 6.485 9.540 ( -1.043 2.211 -0.558) 2.508 10.512 ( -2.993 -0.365 -0.463) 3.050======================= Grid point 16 (14/180) =======================q-point: (-0.01 0.41 0.01)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 284Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.665 ( 0.249 0.000 0.761) 0.801 1.967 ( -3.192 0.000 -0.771) 3.284 2.026 ( 11.831 0.000 10.798) 16.018 2.360 ( 1.203 -0.000 -8.810) 8.892 2.676 ( -6.215 0.000 0.581) 6.242 2.903 ( 3.968 -0.000 0.911) 4.071 3.069 ( 17.618 -0.000 0.755) 17.634 3.084 ( 3.815 -0.000 -0.209) 3.820 4.208 ( -9.930 0.000 0.219) 9.932 5.102 ( 6.663 -0.000 -0.587) 6.689 5.150 ( 15.244 -0.000 0.197) 15.246 8.453 ( -5.825 0.000 -0.097) 5.826 9.436 ( 0.718 -0.000 -0.563) 0.912 9.469 ( -0.463 0.000 -0.002) 0.463 10.349 ( -3.994 0.000 0.014) 3.994======================= Grid point 17 (15/180) =======================q-point: (-0.16 -0.44 0.01)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 491Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.717 ( 0.144 -2.316 -1.574) 2.804 1.915 ( 1.802 2.116 1.693) 3.254 2.151 ( -6.128 0.508 5.248) 8.085 2.292 ( -2.518 -0.298 -8.638) 9.002 2.686 ( 5.736 -0.032 0.170) 5.739 2.930 ( -3.376 -0.382 -1.566) 3.741 3.033 ( -11.965 2.169 -1.474) 12.249 3.135 ( -8.403 -2.744 1.083) 8.906 4.171 ( 9.682 1.990 1.796) 10.046 5.091 ( -7.125 -0.175 0.536) 7.147 5.148 ( -14.900 0.586 -0.184) 14.913 8.461 ( 5.731 -0.942 0.099) 5.809 9.374 ( -1.930 4.449 0.291) 4.858 9.487 ( 0.983 -1.217 0.113) 1.569 10.335 ( 4.197 1.515 -0.090) 4.463======================= Grid point 18 (16/180) =======================q-point: (-0.30 -0.30 0.01)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 491Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.702 ( -9.470 0.437 -0.765) 9.511 1.800 ( -5.818 -0.237 -4.940) 7.635 1.850 ( -7.208 0.550 2.948) 7.807 2.196 ( -9.653 2.784 -4.324) 10.937 2.330 ( -1.142 1.158 -0.090) 1.629 2.675 ( -6.685 -1.582 -1.462) 7.023 2.778 ( -10.441 -3.258 -0.052) 10.938 2.947 ( 2.231 0.227 0.789) 2.377 4.110 ( -34.388 0.231 -0.617) 34.395 4.618 ( -13.413 -1.816 1.401) 13.607 4.768 ( 16.515 1.784 0.892) 16.635 8.768 ( 6.592 -1.590 0.068) 6.781 9.210 ( 0.074 5.865 0.405) 5.879 9.557 ( 0.809 -0.730 0.347) 1.143 10.497 ( 3.385 0.313 0.262) 3.410======================= Grid point 19 (17/180) =======================q-point: (-0.44 -0.16 0.01)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 491Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.181 ( -2.462 0.692 -3.551) 4.376 1.642 ( 0.460 -0.353 2.707) 2.768 1.837 ( -4.773 2.773 0.438) 5.538 2.000 ( -6.864 -0.346 -2.985) 7.493 2.024 ( -1.907 1.273 0.106) 2.295 2.289 ( -15.522 -3.711 -0.882) 15.984 2.465 ( -21.848 1.764 -0.589) 21.927 2.853 ( -7.571 -2.612 2.128) 8.287 3.126 ( 2.702 3.815 -2.374) 5.243 4.109 ( -10.807 -2.618 1.436) 11.212 5.391 ( 13.104 0.919 0.504) 13.146 8.990 ( 3.888 -0.640 -0.060) 3.941 9.194 ( 2.484 1.298 0.103) 2.804 9.524 ( -3.206 -0.438 0.257) 3.246 10.529 ( -1.548 -0.212 0.070) 1.564======================= Grid point 20 (18/180) =======================q-point: ( 0.41 -0.01 0.01)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 263Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.147 ( -0.000 6.453 5.345) 8.379 1.242 ( -0.000 10.685 2.641) 11.007 1.748 ( 0.000 -0.580 -0.104) 0.589 1.828 ( 0.000 -6.826 -1.905) 7.087 1.831 ( 0.000 6.841 10.337) 12.396 1.962 ( -0.000 -0.040 -5.283) 5.283 2.173 ( -0.000 0.490 -2.355) 2.405 2.889 ( 0.000 -4.731 -2.350) 5.282 3.158 ( 0.000 0.094 1.027) 1.031 3.927 ( -0.000 1.276 0.925) 1.576 5.667 ( 0.000 -1.724 0.281) 1.747 9.099 ( -0.000 0.213 -0.039) 0.216 9.255 ( 0.000 -0.475 0.029) 0.476 9.416 ( -0.000 0.099 -1.381) 1.384 10.473 ( 0.000 -0.271 -0.075) 0.281======================= Grid point 21 (19/180) =======================q-point: ( 0.41 0.19 0.02)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.362 ( 15.970 -0.770 1.496) 16.058 1.661 ( 2.945 -2.420 -2.052) 4.329 1.868 ( 0.082 1.882 -0.615) 1.982 2.042 ( 1.639 -3.168 2.458) 4.332 2.194 ( 9.571 -0.173 1.451) 9.682 2.576 ( 14.324 1.732 0.753) 14.448 2.645 ( 1.190 0.879 0.347) 1.520 3.008 ( -2.933 0.264 -1.185) 3.174 3.401 ( 34.850 -1.272 1.023) 34.888 4.365 ( 14.692 1.961 -0.924) 14.851 5.090 ( -17.284 -0.851 -0.514) 17.313 8.906 ( -4.781 0.812 0.065) 4.849 9.147 ( -2.080 -2.071 -0.155) 2.940 9.564 ( 0.940 0.233 -0.164) 0.982 10.539 ( -0.784 0.223 -0.130) 0.825======================= Grid point 22 (20/180) =======================q-point: ( 0.26 0.34 0.02)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.763 ( 0.704 2.261 -0.616) 2.447 1.881 ( 1.681 -1.599 1.381) 2.700 1.989 ( 6.756 -1.668 -0.799) 7.005 2.304 ( -1.349 0.557 3.840) 4.108 2.572 ( 21.734 -2.918 1.792) 22.002 2.791 ( 1.372 0.577 -1.210) 1.918 2.851 ( 3.284 0.403 2.928) 4.418 3.040 ( 8.730 2.769 -1.454) 9.273 4.395 ( -16.531 -1.954 -1.382) 16.703 4.722 ( 26.595 -0.503 0.280) 26.601 4.909 ( 12.074 0.837 -0.795) 12.129 8.625 ( -7.696 1.603 -0.088) 7.862 9.225 ( 1.649 -5.874 -0.332) 6.110 9.535 ( -1.270 0.950 -0.204) 1.599 10.406 ( -5.583 -1.191 -0.040) 5.708======================= Grid point 23 (21/180) =======================q-point: ( 0.12 -0.52 0.02)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.708 ( -0.737 2.775 0.674) 2.949 1.903 ( 0.867 -1.783 -0.595) 2.070 2.170 ( -2.996 -0.536 -8.864) 9.372 2.377 ( 1.696 -1.080 10.063) 10.262 2.598 ( -0.336 1.070 -0.230) 1.145 2.954 ( -0.682 0.506 -0.012) 0.849 3.118 ( -0.489 0.011 -0.380) 0.619 3.257 ( 0.346 0.360 0.441) 0.666 4.079 ( 0.481 -2.126 -1.229) 2.503 5.165 ( 0.286 -0.034 0.012) 0.288 5.295 ( -0.091 -0.684 0.007) 0.690 8.400 ( 0.045 0.949 -0.024) 0.951 9.399 ( 0.187 -4.097 0.038) 4.101 9.476 ( 0.089 1.090 0.024) 1.094 10.288 ( -0.065 -1.789 0.040) 1.791======================= Grid point 24 (22/180) =======================q-point: (-0.02 -0.38 0.02)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.676 ( 1.349 -0.000 -0.892) 1.617 1.762 ( -13.834 -0.000 -12.702) 18.781 2.030 ( 2.360 -0.000 1.394) 2.741 2.365 ( 1.317 0.000 7.233) 7.352 2.611 ( -27.048 0.000 -2.169) 27.135 2.761 ( -1.699 -0.000 -2.143) 2.735 2.801 ( -3.199 0.000 0.571) 3.250 2.976 ( -6.390 0.000 -0.219) 6.394 4.468 ( 15.603 -0.000 -0.045) 15.603 4.726 ( -26.971 0.000 -0.464) 26.975 4.910 ( -12.595 0.000 1.246) 12.656 8.593 ( 7.674 -0.000 0.160) 7.676 9.427 ( 0.068 0.000 0.955) 0.957 9.481 ( 0.675 -0.000 -0.011) 0.675 10.440 ( 4.684 -0.000 0.161) 4.686======================= Grid point 25 (23/180) =======================q-point: (-0.16 -0.24 0.02)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.276 ( -24.639 -0.011 -4.470) 25.041 1.372 ( -6.984 -3.764 -17.606) 19.311 1.853 ( 2.816 -1.465 2.639) 4.128 2.180 ( -0.099 5.450 -2.201) 5.878 2.324 ( -11.530 1.639 2.304) 11.872 2.387 ( -16.272 -4.786 -0.145) 16.962 2.566 ( 1.014 -4.314 1.180) 4.586 2.993 ( 0.832 0.166 -2.029) 2.199 3.421 ( -31.601 1.405 -0.923) 31.646 4.308 ( -16.350 -1.686 2.677) 16.653 5.158 ( 17.587 1.424 -0.577) 17.654 8.855 ( 4.934 -1.130 0.181) 5.065 9.355 ( 0.136 6.526 0.727) 6.568 9.550 ( -0.156 -2.428 1.267) 2.743 10.543 ( 0.286 -0.036 0.749) 0.803======================= Grid point 26 (24/180) =======================q-point: (-0.31 -0.09 0.02)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.940 ( 0.612 -9.999 -9.488) 13.797 1.243 ( -14.896 -10.132 -9.920) 20.565 1.661 ( -10.772 -11.627 -10.951) 19.265 1.838 ( -7.950 0.259 0.723) 7.987 2.003 ( -1.650 6.497 2.464) 7.142 2.090 ( 1.551 -3.026 5.462) 6.434 2.207 ( -14.060 6.290 0.282) 15.405 2.885 ( 5.214 -1.939 5.239) 7.642 3.193 ( 3.000 5.443 -5.710) 8.440 3.915 ( -4.859 -3.903 1.464) 6.402 5.650 ( 8.140 3.919 -0.512) 9.048 9.050 ( 3.660 -0.826 0.207) 3.758 9.256 ( 0.392 1.337 -0.019) 1.394 9.464 ( -5.083 -0.540 2.759) 5.808 10.499 ( -1.482 0.399 0.162) 1.543======================= Grid point 27 (25/180) =======================q-point: (-0.45 0.05 0.02)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.111 ( -2.031 -7.058 -4.437) 8.581 1.466 ( 14.533 -11.280 -4.485) 18.936 1.740 ( 0.271 4.093 -4.201) 5.872 1.863 ( 8.534 -0.293 -1.478) 8.666 1.961 ( 4.847 -3.780 2.523) 6.644 2.053 ( 13.313 5.785 2.527) 14.734 2.156 ( -0.048 -1.521 1.946) 2.470 2.870 ( -1.708 2.774 1.307) 3.510 3.138 ( -1.982 -0.052 -1.108) 2.272 3.971 ( 4.786 -1.326 -0.588) 5.001 5.595 ( -7.162 1.497 -0.275) 7.322 9.062 ( -3.224 -0.306 0.115) 3.240 9.237 ( -1.622 0.529 -0.022) 1.706 9.463 ( 3.860 0.514 1.196) 4.074 10.493 ( 1.880 0.174 0.137) 1.893======================= Grid point 28 (26/180) =======================q-point: (-0.46 0.26 0.03)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 491Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.534 ( 9.516 -8.133 -6.615) 14.159 1.694 ( 15.571 -0.493 0.353) 15.582 1.922 ( -0.995 4.039 -0.405) 4.180 2.097 ( 10.380 -4.024 0.341) 11.138 2.458 ( 5.402 2.754 4.585) 7.602 2.677 ( 2.985 -2.129 1.494) 3.959 2.846 ( 3.879 -1.148 -0.641) 4.095 2.913 ( 5.265 -0.206 -1.457) 5.466 4.097 ( 35.010 -0.525 -0.118) 35.014 4.673 ( 12.434 -0.107 0.151) 12.436 4.715 ( -17.199 1.792 -0.970) 17.319 8.798 ( -6.653 -0.857 0.091) 6.708 9.126 ( -0.406 3.067 0.057) 3.094 9.574 ( -0.870 0.383 0.224) 0.977 10.496 ( -4.223 0.463 0.078) 4.249======================= Grid point 29 (27/180) =======================q-point: (-0.60 0.40 0.03)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 491Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.794 ( 1.055 1.072 -0.780) 1.694 1.886 ( -0.536 0.706 0.848) 1.227 1.981 ( 3.736 -2.475 -4.021) 6.021 2.459 ( 1.793 -0.874 7.100) 7.375 2.645 ( -1.191 -0.102 -2.665) 2.921 2.948 ( 3.756 -1.238 0.473) 3.983 3.013 ( 12.296 -1.486 2.225) 12.583 3.228 ( 5.514 2.620 0.278) 6.111 4.035 ( -11.249 -0.777 -3.057) 11.683 5.098 ( 6.512 0.421 0.026) 6.525 5.123 ( 14.389 -0.415 0.027) 14.395 8.514 ( -5.706 1.002 -0.168) 5.796 9.176 ( 2.475 -2.606 -0.017) 3.594 9.534 ( -0.471 0.781 0.063) 0.914 10.265 ( -5.415 -1.057 0.022) 5.517======================= Grid point 30 (28/180) =======================q-point: ( 0.26 -0.46 0.03)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 491Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.781 ( -1.198 4.710 0.576) 4.894 1.865 ( -6.837 -0.207 -3.336) 7.610 1.913 ( 0.229 -0.722 -2.629) 2.736 2.491 ( -2.073 -2.017 7.099) 7.665 2.660 ( 2.662 -0.635 -2.014) 3.398 2.894 ( -6.146 0.922 -0.701) 6.254 2.961 ( -11.896 0.400 0.198) 11.904 3.244 ( -6.150 2.295 1.031) 6.645 4.101 ( 11.122 -3.366 -1.992) 11.790 5.111 ( -5.979 -0.145 0.306) 5.988 5.129 ( -14.886 -0.594 -0.063) 14.898 8.487 ( 5.797 1.507 -0.080) 5.991 9.277 ( -2.019 -5.888 0.170) 6.227 9.520 ( 1.122 1.233 0.173) 1.676 10.295 ( 4.867 -2.045 -0.017) 5.279======================= Grid point 31 (29/180) =======================q-point: ( 0.11 -0.31 0.03)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 491Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.249 ( -14.596 4.670 -11.818) 19.353 1.695 ( -8.306 0.433 -0.087) 8.317 1.937 ( -16.427 0.652 1.695) 16.527 2.127 ( -1.600 -2.886 -2.904) 4.395 2.550 ( -2.117 -1.243 5.641) 6.152 2.582 ( -6.840 1.845 1.196) 7.185 2.750 ( -10.882 2.970 0.537) 11.293 2.875 ( 0.419 0.633 -4.104) 4.173 4.095 ( -34.620 -0.260 -0.203) 34.622 4.658 ( -13.990 0.173 1.044) 14.030 4.789 ( 16.963 -1.104 -0.902) 17.023 8.747 ( 6.550 0.998 0.106) 6.627 9.359 ( 0.352 -6.739 0.407) 6.761 9.551 ( 1.445 2.293 0.459) 2.749 10.520 ( 3.341 -0.481 0.328) 3.391======================= Grid point 32 (30/180) =======================q-point: (-0.03 -0.17 0.03)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 284Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.703 ( -21.689 0.000 -5.548) 22.388 0.741 ( -7.147 -0.000 -23.583) 24.642 1.779 ( -36.228 0.000 -2.072) 36.287 1.980 ( 4.417 -0.000 3.376) 5.559 2.080 ( -12.431 0.000 -0.183) 12.432 2.187 ( 0.396 -0.000 -4.953) 4.969 2.578 ( -6.346 0.000 6.207) 8.877 2.876 ( -6.949 0.000 0.710) 6.986 3.070 ( -1.365 -0.000 -7.246) 7.373 4.056 ( -12.462 0.000 2.400) 12.691 5.461 ( 14.502 -0.000 -2.673) 14.747 8.936 ( 4.421 -0.000 0.091) 4.422 9.409 ( -4.326 0.000 -0.032) 4.326 9.571 ( 1.754 0.000 3.709) 4.102 10.547 ( -1.430 0.000 0.900) 1.690======================= Grid point 33 (31/180) =======================q-point: (-0.17 -0.03 0.03)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 270Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.506 ( 0.000 -17.779 -6.902) 19.072 0.524 ( 0.000 -12.838 -12.775) 18.111 0.862 ( 0.000 -18.696 -22.141) 28.978 1.782 ( 0.000 0.407 0.779) 0.879 2.070 ( -0.000 -0.868 -1.730) 1.936 2.135 ( -0.000 3.934 1.416) 4.181 2.280 ( 0.000 -2.899 13.000) 13.319 2.977 ( 0.000 -7.791 5.011) 9.264 3.275 ( -0.000 15.374 -11.770) 19.362 3.840 ( 0.000 -1.701 0.948) 1.948 5.820 ( -0.000 10.238 -6.634) 12.199 9.087 ( 0.000 -0.246 0.089) 0.261 9.287 ( -0.000 0.710 -0.062) 0.713 9.401 ( 0.000 -6.573 6.828) 9.477 10.501 ( -0.000 0.717 0.110) 0.725======================= Grid point 34 (32/180) =======================q-point: (-0.31 0.11 0.03)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 491Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.876 ( 10.226 -9.731 -4.847) 14.925 1.083 ( 4.637 -12.692 -13.203) 18.892 1.907 ( 11.937 -2.144 0.358) 12.133 2.013 ( 6.121 2.184 -1.097) 6.591 2.112 ( 7.438 1.064 0.864) 7.564 2.217 ( 6.957 -6.266 5.416) 10.816 2.664 ( 28.659 4.293 0.933) 28.994 2.789 ( -5.977 -2.268 -0.218) 6.396 3.030 ( -2.388 0.155 -4.065) 4.717 4.102 ( 11.942 -1.451 0.638) 12.047 5.412 ( -13.413 1.749 -1.135) 13.574 8.975 ( -4.223 -1.337 0.194) 4.434 9.253 ( -0.414 4.020 0.099) 4.042 9.583 ( 1.563 1.183 1.658) 2.567 10.543 ( 1.588 0.229 0.510) 1.684======================= Grid point 35 (33/180) =======================q-point: (-0.32 0.32 0.04)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.552 ( 14.275 -5.639 -0.000) 15.348 1.790 ( 0.267 -4.520 0.000) 4.528 1.963 ( -3.003 3.972 -0.000) 4.980 2.419 ( 20.384 2.855 -0.000) 20.583 2.613 ( -0.323 1.104 -0.000) 1.150 2.769 ( 2.702 -1.569 -0.000) 3.125 2.772 ( 6.814 -1.549 -0.000) 6.988 3.089 ( 10.136 -2.978 -0.000) 10.565 4.369 ( -17.348 2.851 0.000) 17.580 4.709 ( 27.226 0.126 -0.000) 27.227 4.944 ( 11.245 0.119 -0.000) 11.245 8.627 ( -7.884 -1.407 0.000) 8.009 9.241 ( 1.498 6.327 -0.000) 6.501 9.549 ( -1.568 -0.748 0.000) 1.737 10.409 ( -6.033 1.338 0.000) 6.180======================= Grid point 36 (34/180) =======================q-point: (-0.46 0.46 0.04)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.811 ( -1.244 0.618 0.000) 1.389 1.885 ( 0.488 -2.036 0.000) 2.093 1.958 ( 1.687 0.205 -0.000) 1.699 2.553 ( 0.340 1.783 -0.000) 1.815 2.612 ( -0.356 -0.344 0.000) 0.495 2.978 ( 1.032 -0.535 -0.000) 1.163 3.135 ( 1.365 -0.971 -0.000) 1.675 3.323 ( -1.319 -0.214 0.000) 1.336 3.877 ( -0.553 1.833 -0.000) 1.915 5.166 ( -0.240 0.007 0.000) 0.240 5.266 ( 0.061 0.383 -0.000) 0.388 8.452 ( -0.005 -0.961 0.000) 0.961 9.207 ( -0.157 2.794 -0.000) 2.798 9.532 ( -0.126 -0.797 0.000) 0.807 10.205 ( 0.093 1.187 -0.000) 1.191======================= Grid point 37 (35/180) =======================q-point: ( 0.39 -0.39 0.04)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.669 ( -10.128 5.696 0.000) 11.620 1.859 ( -2.373 2.176 0.000) 3.220 1.887 ( 1.309 -3.338 0.000) 3.586 2.407 ( -15.362 1.721 0.000) 15.458 2.583 ( -1.528 -1.838 0.000) 2.390 2.799 ( -4.139 1.375 0.000) 4.362 2.809 ( -6.210 2.202 0.000) 6.589 3.118 ( -9.704 -0.211 0.000) 9.706 4.322 ( 18.314 -1.640 -0.000) 18.387 4.709 ( -26.790 0.172 0.000) 26.791 4.936 ( -11.323 -0.726 0.000) 11.346 8.653 ( 7.866 0.912 -0.000) 7.919 9.139 ( -1.640 -3.277 0.000) 3.664 9.556 ( 1.030 -0.020 -0.000) 1.030 10.388 ( 6.526 -0.619 -0.000) 6.556======================= Grid point 38 (36/180) =======================q-point: ( 0.25 -0.25 0.04)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.017 ( -11.800 12.165 0.000) 16.947 1.250 ( -22.438 3.440 0.000) 22.701 1.972 ( 1.949 2.703 -0.000) 3.332 2.037 ( 0.238 -4.741 0.000) 4.747 2.325 ( -11.976 -0.663 0.000) 11.994 2.539 ( -16.564 5.262 0.000) 17.380 2.730 ( 2.356 -0.349 -0.000) 2.381 2.879 ( 3.918 3.626 -0.000) 5.339 3.367 ( -36.987 -1.695 0.000) 37.025 4.382 ( -15.161 0.550 0.000) 15.171 5.097 ( 17.291 -1.492 -0.000) 17.356 8.889 ( 5.030 1.530 -0.000) 5.257 9.239 ( 0.942 -5.918 0.000) 5.993 9.602 ( 0.646 -0.345 -0.000) 0.732 10.558 ( 0.863 -0.429 -0.000) 0.964======================= Grid point 39 (37/180) =======================q-point: ( 0.11 -0.11 0.04)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.381 ( -6.127 14.472 -0.000) 15.716 0.493 ( -5.721 18.429 -0.000) 19.296 1.093 ( -37.452 15.144 0.000) 40.398 1.868 ( -7.580 -0.654 0.000) 7.608 2.066 ( -2.373 -0.185 0.000) 2.380 2.276 ( -4.179 3.124 0.000) 5.218 2.489 ( 7.299 -2.996 -0.000) 7.890 2.823 ( 1.275 -0.314 -0.000) 1.313 2.982 ( 2.327 5.028 -0.000) 5.540 3.904 ( -6.485 0.637 0.000) 6.516 5.616 ( 6.953 -0.678 -0.000) 6.986 9.038 ( 4.418 0.995 -0.000) 4.529 9.287 ( -2.890 -1.739 0.000) 3.373 9.624 ( -2.554 -3.787 0.000) 4.567 10.522 ( -1.646 -0.449 0.000) 1.706======================= Grid point 40 (38/180) =======================q-point: (-0.04 0.04 0.04)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.190 ( 10.655 -0.000 -0.000) 10.655 0.249 ( 15.680 -0.000 -0.000) 15.680 0.924 ( 45.808 -0.000 -0.000) 45.808 1.875 ( 7.749 -0.000 -0.000) 7.749 2.067 ( 2.817 -0.000 -0.000) 2.817 2.149 ( -4.831 0.000 0.000) 4.831 2.520 ( 7.943 -0.000 -0.000) 7.943 2.825 ( -1.228 0.000 0.000) 1.228 2.930 ( 0.980 -0.000 -0.000) 0.980 3.898 ( 6.336 -0.000 -0.000) 6.336 5.623 ( -6.915 0.000 0.000) 6.915 9.025 ( -4.504 0.000 0.000) 4.504 9.310 ( 5.273 -0.000 -0.000) 5.273 9.684 ( -2.787 0.000 0.000) 2.787 10.527 ( 1.538 -0.000 -0.000) 1.538======================= Grid point 41 (39/180) =======================q-point: (-0.18 0.18 0.04)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.807 ( 14.637 -8.287 -0.000) 16.820 1.208 ( 28.811 -0.945 -0.000) 28.826 1.917 ( -4.883 -2.557 0.000) 5.512 2.117 ( 0.061 3.090 -0.000) 3.090 2.329 ( 12.485 -0.147 -0.000) 12.486 2.425 ( 20.915 -5.410 -0.000) 21.604 2.737 ( -2.808 0.319 0.000) 2.826 2.813 ( -0.508 -2.487 0.000) 2.539 3.413 ( 32.522 2.220 -0.000) 32.598 4.367 ( 15.456 -0.733 -0.000) 15.473 5.123 ( -16.897 1.033 0.000) 16.928 8.860 ( -4.951 -1.182 0.000) 5.090 9.370 ( 0.031 6.837 -0.000) 6.837 9.587 ( -1.608 -2.090 0.000) 2.636 10.565 ( -0.697 0.249 0.000) 0.740======================= Grid point 42 (40/180) =======================q-point: (-0.19 0.39 0.04)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 491Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.695 ( 1.039 -3.481 -0.236) 3.641 1.847 ( 12.625 -0.994 6.642) 14.300 1.952 ( -3.865 2.024 0.104) 4.365 2.521 ( 1.846 0.901 -7.110) 7.401 2.669 ( -4.431 0.226 0.468) 4.461 2.883 ( 4.683 -0.360 1.458) 4.918 2.983 ( 13.548 2.940 0.582) 13.876 3.174 ( 7.720 -4.568 -0.586) 8.989 4.164 ( -10.678 2.616 1.336) 11.075 5.112 ( 6.050 -0.018 -0.348) 6.060 5.141 ( 15.280 0.494 0.100) 15.288 8.463 ( -5.879 -0.820 -0.017) 5.935 9.387 ( 1.406 4.694 -0.243) 4.906 9.494 ( -1.239 -1.347 -0.155) 1.837 10.333 ( -4.260 1.563 -0.012) 4.538======================= Grid point 43 (41/180) =======================q-point: (-0.33 -0.47 0.04)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 491Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.779 ( -1.765 -0.799 -0.039) 1.938 1.865 ( 2.100 -0.607 0.074) 2.187 2.022 ( -2.548 1.520 3.986) 4.969 2.473 ( -3.065 0.290 -7.372) 7.989 2.656 ( 2.644 1.025 1.871) 3.398 2.966 ( -1.997 0.488 -1.207) 2.384 3.038 ( -11.426 1.039 -1.869) 11.624 3.169 ( -7.840 -3.043 0.459) 8.423 4.071 ( 10.531 2.591 2.856) 11.215 5.090 ( -7.061 -0.433 0.170) 7.076 5.136 ( -14.544 0.800 -0.080) 14.566 8.485 ( 5.704 -1.632 0.123) 5.934 9.265 ( -2.519 5.585 0.093) 6.127 9.511 ( 0.787 -1.368 0.015) 1.579 10.299 ( 4.812 2.071 -0.065) 5.239======================= Grid point 44 (42/180) =======================q-point: ( 0.53 -0.33 0.04)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 491Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.679 ( -5.859 5.568 3.184) 8.688 1.718 ( -14.557 2.378 -0.194) 14.752 1.847 ( -0.863 -3.008 1.557) 3.495 2.186 ( -10.087 4.577 -1.410) 11.166 2.409 ( -5.437 -2.056 -4.423) 7.304 2.709 ( -3.454 1.111 -2.085) 4.184 2.849 ( -8.327 -1.430 -0.754) 8.483 2.905 ( -0.381 -0.362 2.673) 2.724 4.110 ( -34.373 0.700 -0.187) 34.381 4.643 ( -11.723 -2.557 0.543) 12.011 4.714 ( 16.114 1.188 0.999) 16.189 8.797 ( 6.614 -1.005 -0.065) 6.690 9.118 ( 0.419 2.319 0.114) 2.360 9.565 ( 0.612 -0.520 -0.013) 0.803 10.491 ( 3.976 -0.068 0.042) 3.976======================= Grid point 45 (43/180) =======================q-point: ( 0.39 -0.19 0.04)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 491Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.086 ( -5.223 10.736 -0.064) 11.939 1.333 ( -0.343 11.724 10.883) 16.000 1.885 ( -5.950 -2.917 -2.637) 7.132 1.992 ( -3.054 -0.267 1.625) 3.469 2.087 ( -8.034 -1.241 -1.774) 8.321 2.325 ( -11.438 3.090 -2.509) 12.110 2.561 ( -26.306 -4.156 -3.771) 26.898 2.814 ( -3.871 -0.556 4.192) 5.733 3.073 ( 4.446 4.262 -0.182) 6.162 4.115 ( -11.624 -0.477 0.678) 11.653 5.383 ( 13.177 -0.993 0.574) 13.227 8.995 ( 3.877 0.488 -0.203) 3.913 9.196 ( 2.362 -1.580 0.013) 2.842 9.552 ( -2.454 -1.663 -0.785) 3.067 10.537 ( -1.616 -0.371 -0.227) 1.673======================= Grid point 46 (44/180) =======================q-point: ( 0.24 -0.04 0.04)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 263Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.773 ( -0.000 12.942 10.194) 16.475 0.871 ( -0.000 18.142 3.564) 18.489 1.290 ( -0.000 21.643 11.689) 24.598 1.770 ( 0.000 -0.820 -0.475) 0.947 2.022 ( 0.000 -7.307 -1.442) 7.448 2.051 ( 0.000 -1.613 0.554) 1.705 2.307 ( -0.000 -0.522 -12.529) 12.540 3.022 ( 0.000 -9.814 8.156) 12.761 3.109 ( -0.000 4.688 -2.110) 5.141 3.871 ( -0.000 1.397 1.119) 1.790 5.700 ( 0.000 -3.414 2.420) 4.185 9.094 ( -0.000 0.378 -0.065) 0.384 9.269 ( 0.000 -0.965 0.048) 0.966 9.460 ( -0.000 0.588 -3.486) 3.535 10.486 ( 0.000 -0.673 -0.283) 0.730======================= Grid point 47 (45/180) =======================q-point: ( 0.10 0.10 0.04)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 491Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.729 ( 15.769 4.441 8.925) 18.656 0.857 ( 8.610 9.437 16.528) 20.889 1.825 ( 27.149 4.391 2.049) 27.578 2.049 ( 6.817 2.165 -2.777) 7.672 2.072 ( 4.077 2.084 -1.023) 4.692 2.166 ( 1.626 -1.340 0.706) 2.222 2.634 ( 9.911 4.676 -2.496) 11.239 2.828 ( 5.316 -4.210 -1.353) 6.915 3.054 ( 0.598 -1.435 6.633) 6.812 4.071 ( 12.288 1.375 -1.865) 12.504 5.446 ( -14.012 -1.429 2.122) 14.244 8.949 ( -4.429 1.186 -0.134) 4.587 9.346 ( 2.300 -4.908 -0.202) 5.423 9.589 ( -0.008 0.702 -2.768) 2.856 10.546 ( 1.482 -0.103 -0.780) 1.678======================= Grid point 48 (46/180) =======================q-point: (-0.04 0.24 0.04)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 284Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.201 ( 15.606 0.000 12.795) 20.181 1.687 ( 3.994 -0.000 0.187) 3.998 1.935 ( 21.939 -0.000 -1.356) 21.981 2.158 ( 0.755 0.000 3.020) 3.113 2.555 ( -0.670 -0.000 -7.508) 7.538 2.569 ( 10.039 -0.000 0.141) 10.040 2.716 ( 11.905 -0.000 -0.509) 11.916 2.869 ( -1.320 0.000 4.515) 4.704 4.098 ( 34.294 -0.000 0.167) 34.294 4.656 ( 15.619 -0.000 -1.227) 15.667 4.800 ( -18.101 0.000 0.953) 18.126 8.737 ( -6.436 0.000 -0.108) 6.437 9.467 ( -2.006 0.000 -0.962) 2.225 9.489 ( 0.029 -0.000 0.013) 0.032 10.525 ( -3.095 0.000 -0.377) 3.118======================= Grid point 49 (47/180) =======================q-point: (-0.05 0.45 0.05)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.680 ( 0.954 -0.000 -0.683) 1.174 1.923 ( -0.922 0.000 0.660) 1.134 2.175 ( 3.233 0.000 8.944) 9.510 2.388 ( -2.148 -0.000 -10.018) 10.246 2.586 ( 0.653 -0.000 0.076) 0.658 2.948 ( 0.700 -0.000 0.051) 0.702 3.119 ( -0.267 0.000 0.133) 0.298 3.252 ( 0.400 -0.000 -0.053) 0.403 4.102 ( -0.532 0.000 1.060) 1.186 5.165 ( -0.313 0.000 0.006) 0.313 5.303 ( 0.104 -0.000 -0.006) 0.105 8.391 ( -0.057 0.000 0.001) 0.057 9.442 ( -0.291 0.000 -0.054) 0.296 9.465 ( 0.000 -0.000 -0.004) 0.004 10.307 ( 0.061 -0.000 -0.049) 0.078======================= Grid point 50 (48/180) =======================q-point: (-0.19 -0.41 0.05)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.719 ( 0.139 -1.835 -0.812) 2.011 1.928 ( -4.132 2.673 -1.978) 5.304 2.005 ( -4.143 -0.040 -0.082) 4.144 2.294 ( 1.334 -0.451 -2.570) 2.930 2.628 ( -23.188 2.480 -2.064) 23.411 2.780 ( -0.036 -0.525 1.063) 1.186 2.834 ( -5.615 -1.177 -2.989) 6.469 2.991 ( -6.877 -1.863 1.199) 7.225 4.434 ( 16.033 1.755 1.453) 16.194 4.731 ( -26.671 0.382 -0.380) 26.677 4.892 ( -12.906 -0.741 1.153) 12.979 8.599 ( 7.675 -0.960 0.144) 7.736 9.341 ( -1.117 5.325 0.525) 5.466 9.509 ( 1.243 -1.617 0.207) 2.049 10.428 ( 4.721 0.898 0.094) 4.806======================= Grid point 51 (49/180) =======================q-point: (-0.34 -0.26 0.05)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.363 ( -17.873 -0.370 -3.434) 18.204 1.688 ( -3.736 0.539 -5.733) 6.864 1.830 ( 1.292 -1.878 2.188) 3.160 2.117 ( -2.174 4.263 -3.536) 5.950 2.230 ( -8.913 2.997 1.061) 9.463 2.509 ( -14.417 -4.548 -1.451) 15.187 2.621 ( -0.512 -1.801 -0.093) 1.875 3.002 ( 0.026 -0.253 1.060) 1.090 3.427 ( -31.476 1.298 -1.998) 31.566 4.309 ( -15.862 -3.317 2.056) 16.334 5.119 ( 17.313 1.851 0.812) 17.431 8.881 ( 4.931 -1.562 0.053) 5.173 9.223 ( 1.098 5.215 0.422) 5.347 9.557 ( -0.976 -0.679 0.645) 1.353 10.534 ( 0.517 -0.262 0.393) 0.700======================= Grid point 52 (50/180) =======================q-point: (-0.48 -0.12 0.05)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.208 ( 3.303 1.794 -4.808) 6.102 1.533 ( -16.468 -6.229 -3.075) 17.873 1.734 ( -0.184 5.317 5.410) 7.588 1.881 ( -7.502 3.463 0.146) 8.264 1.921 ( -12.694 -5.666 1.560) 13.989 2.027 ( 0.486 -0.004 0.502) 0.698 2.197 ( -4.498 2.081 -6.224) 7.956 2.818 ( 0.057 -1.896 3.095) 3.630 3.180 ( 2.125 3.859 -2.610) 5.121 3.956 ( -4.749 -2.911 2.037) 5.931 5.592 ( 7.109 1.151 0.586) 7.226 9.061 ( 3.230 -0.423 -0.005) 3.258 9.237 ( 1.687 0.544 0.006) 1.773 9.448 ( -4.016 -1.019 0.296) 4.154 10.493 ( -1.745 0.136 -0.078) 1.752======================= Grid point 54 (51/180) =======================q-point: ( 0.24 0.16 0.05)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.291 ( 21.053 1.509 3.905) 21.465 1.470 ( 5.320 5.831 13.671) 15.786 1.885 ( -1.160 1.447 -3.129) 3.638 2.074 ( 0.911 -4.774 1.363) 5.048 2.278 ( 10.410 -2.845 -3.140) 11.239 2.490 ( 15.011 5.038 0.124) 15.834 2.638 ( -1.868 2.379 -1.560) 3.404 2.997 ( -1.827 0.585 1.652) 2.532 3.391 ( 34.852 -1.212 1.401) 34.901 4.348 ( 15.300 2.119 -1.663) 15.535 5.123 ( -17.366 -1.945 0.438) 17.480 8.883 ( -4.949 1.489 -0.174) 5.171 9.231 ( -1.047 -5.553 -0.365) 5.663 9.574 ( 0.396 0.262 -0.986) 1.094 10.544 ( -0.586 -0.003 -0.512) 0.778======================= Grid point 55 (52/180) =======================q-point: ( 0.09 0.31 0.05)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.701 ( -0.190 2.411 1.440) 2.814 1.778 ( 12.054 1.426 10.409) 15.990 2.007 ( -1.620 -2.050 -0.797) 2.732 2.356 ( -0.865 -0.917 -6.632) 6.751 2.583 ( 24.932 -2.318 2.057) 25.124 2.773 ( 1.413 0.931 2.484) 3.005 2.806 ( 3.091 0.464 -0.683) 3.200 3.007 ( 7.908 2.778 -0.428) 8.393 4.448 ( -15.795 -1.882 0.154) 15.907 4.723 ( 26.956 -0.301 0.419) 26.961 4.916 ( 12.222 0.486 -1.131) 12.284 8.602 ( -7.720 0.902 -0.126) 7.773 9.353 ( 0.927 -5.583 -0.566) 5.688 9.515 ( -1.377 1.738 -0.312) 2.239 10.430 ( -5.018 -0.956 -0.128) 5.110======================= Grid point 56 (53/180) =======================q-point: ( 0.09 -0.49 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 491Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.696 ( -0.238 3.019 -0.475) 3.065 1.937 ( 1.451 -2.511 0.383) 2.926 2.037 ( -9.588 0.840 -10.112) 13.960 2.352 ( -1.115 -0.826 8.664) 8.774 2.682 ( 5.941 0.467 -0.569) 5.986 2.906 ( -4.418 0.264 -0.944) 4.525 3.003 ( -13.403 -2.969 -1.336) 13.792 3.157 ( -7.525 3.707 1.021) 8.451 4.185 ( 10.001 -2.136 -0.404) 10.234 5.103 ( -6.524 0.063 0.551) 6.547 5.144 ( -15.108 -0.536 -0.172) 15.118 8.462 ( 5.806 0.904 0.059) 5.876 9.380 ( -1.631 -4.582 0.353) 4.877 9.490 ( 1.110 1.284 0.183) 1.707 10.333 ( 4.246 -1.531 -0.030) 4.514======================= Grid point 57 (54/180) =======================q-point: (-0.06 -0.34 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 284Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.512 ( -11.222 -0.000 -16.166) 19.680 1.692 ( -3.593 0.000 -0.311) 3.606 1.907 ( -17.897 0.000 1.268) 17.942 2.232 ( -3.612 -0.000 -3.998) 5.388 2.399 ( 1.721 0.000 6.718) 6.935 2.588 ( -11.523 0.000 -1.102) 11.575 2.703 ( -11.137 0.000 0.623) 11.155 2.937 ( 2.717 -0.000 -2.086) 3.425 4.104 ( -34.383 0.000 -0.435) 34.385 4.622 ( -16.377 0.000 2.050) 16.504 4.816 ( 18.295 -0.000 -0.397) 18.300 8.734 ( 6.431 -0.000 0.184) 6.433 9.442 ( 1.456 0.000 1.409) 2.026 9.490 ( -0.008 -0.000 -0.034) 0.035 10.516 ( 2.708 -0.000 0.528) 2.759======================= Grid point 58 (55/180) =======================q-point: (-0.20 -0.20 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 491Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.889 ( -13.346 -3.964 -8.157) 16.136 1.269 ( -4.486 -4.326 -20.342) 21.275 1.872 ( -13.670 -2.269 -1.449) 13.933 1.972 ( -11.196 -6.292 2.770) 13.139 2.072 ( -11.636 0.417 0.416) 11.651 2.191 ( -1.553 7.305 -2.585) 7.903 2.621 ( -5.671 -8.411 -0.865) 10.181 2.742 ( -12.128 4.577 5.937) 14.258 3.193 ( 4.138 2.692 -5.963) 7.741 4.016 ( -12.702 -2.632 3.496) 13.435 5.480 ( 15.043 2.129 -0.790) 15.213 8.945 ( 4.415 -1.120 0.185) 4.559 9.339 ( -1.969 4.885 0.471) 5.288 9.528 ( -2.438 -1.882 2.852) 4.198 10.531 ( -1.257 -0.061 0.640) 1.412======================= Grid point 59 (56/180) =======================q-point: (-0.34 -0.06 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 270Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.969 ( 0.000 -15.373 -5.816) 16.436 0.998 ( 0.000 -9.001 -11.381) 14.510 1.585 ( 0.000 -13.967 -14.899) 20.422 1.756 ( 0.000 0.257 0.877) 0.914 1.980 ( -0.000 7.263 2.599) 7.714 2.050 ( -0.000 6.831 0.672) 6.864 2.132 ( 0.000 -3.959 4.286) 5.834 2.941 ( 0.000 -0.982 7.291) 7.357 3.226 ( -0.000 7.275 -5.782) 9.293 3.873 ( 0.000 -3.739 1.186) 3.923 5.733 ( -0.000 5.109 -0.449) 5.128 9.092 ( 0.000 -0.422 0.104) 0.435 9.270 ( -0.000 0.992 -0.071) 0.995 9.391 ( 0.000 -2.606 2.919) 3.913 10.484 ( -0.000 0.791 -0.049) 0.793======================= Grid point 60 (57/180) =======================q-point: (-0.49 0.09 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 491Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.116 ( 4.300 -5.239 -2.636) 7.273 1.564 ( -0.345 -8.117 -9.983) 12.871 1.841 ( 5.455 3.375 1.202) 6.526 2.015 ( 0.049 0.157 0.220) 0.275 2.026 ( 8.665 1.886 2.963) 9.350 2.285 ( 13.327 -4.574 0.892) 14.118 2.493 ( 24.589 4.789 2.696) 25.196 2.869 ( 6.357 -1.754 -0.884) 6.653 3.084 ( -3.395 0.249 -1.461) 3.705 4.124 ( 10.777 -1.044 0.035) 10.827 5.394 ( -13.157 1.140 -0.286) 13.209 8.991 ( -3.900 -0.536 0.160) 3.940 9.196 ( -2.406 1.454 0.035) 2.811 9.535 ( 2.941 0.663 0.800) 3.120 10.532 ( 1.633 0.070 0.213) 1.648======================= Grid point 61 (58/180) =======================q-point: ( 0.37 0.23 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 491Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.691 ( 11.062 -0.568 0.523) 11.089 1.773 ( 9.528 -2.876 -2.192) 10.191 1.869 ( 0.364 2.143 -0.800) 2.316 2.143 ( 11.898 -2.645 2.628) 12.468 2.318 ( 2.345 0.359 2.596) 3.517 2.693 ( 4.947 0.134 0.205) 4.953 2.830 ( 9.315 1.568 0.644) 9.468 2.945 ( -0.820 -0.026 -0.986) 1.283 4.105 ( 34.589 -0.261 0.253) 34.591 4.656 ( 12.735 1.777 -0.646) 12.875 4.733 ( -16.999 -1.401 -0.622) 17.068 8.796 ( -6.514 0.935 0.026) 6.581 9.121 ( -0.447 -2.536 -0.156) 2.580 9.565 ( -0.633 0.247 -0.095) 0.686 10.492 ( -4.035 -0.090 -0.084) 4.037======================= Grid point 62 (59/180) =======================q-point: ( 0.23 0.37 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 491Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.775 ( 0.523 3.030 0.259) 3.086 1.873 ( -1.184 -1.638 -0.534) 2.091 2.129 ( 5.431 -1.694 -5.388) 7.836 2.296 ( 1.567 0.128 8.507) 8.651 2.686 ( -4.471 -0.039 -0.930) 4.567 2.937 ( 3.542 0.250 1.424) 3.826 2.995 ( 13.792 -1.635 2.052) 14.040 3.188 ( 5.880 2.480 -1.297) 6.513 4.125 ( -9.942 -2.342 -1.865) 10.383 5.095 ( 6.709 0.202 -0.343) 6.721 5.134 ( 14.630 -0.735 0.121) 14.649 8.487 ( -5.683 1.667 -0.097) 5.923 9.268 ( 2.353 -5.668 -0.191) 6.140 9.512 ( -0.890 1.300 -0.100) 1.579 10.297 ( -4.839 -2.037 0.082) 5.251======================= Grid point 63 (60/180) =======================q-point: ( 0.22 -0.42 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.625 ( -12.798 4.614 -6.703) 15.166 1.788 ( -0.621 4.087 0.166) 4.137 1.960 ( 2.447 -3.480 0.230) 4.260 2.411 ( -13.621 -2.843 1.528) 13.998 2.565 ( -8.555 -0.444 3.531) 9.266 2.747 ( -3.755 0.933 -0.873) 3.966 2.819 ( -2.539 1.217 -1.329) 3.113 3.082 ( -9.962 2.846 0.619) 10.379 4.384 ( 16.966 -2.629 -1.209) 17.211 4.711 ( -27.122 -0.187 -0.171) 27.123 4.939 ( -11.334 0.013 0.496) 11.345 8.627 ( 7.829 1.443 0.007) 7.960 9.238 ( -1.510 -6.257 0.231) 6.440 9.546 ( 1.517 0.778 0.249) 1.723 10.408 ( 5.967 -1.312 0.048) 6.110======================= Grid point 64 (61/180) =======================q-point: ( 0.08 -0.28 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.992 ( -11.701 5.986 -15.923) 20.646 1.229 ( -27.236 1.033 -2.113) 27.337 1.899 ( 4.176 2.161 1.711) 5.003 2.136 ( 0.049 -3.793 -1.771) 4.187 2.335 ( -12.696 0.211 -0.430) 12.705 2.413 ( -19.953 4.384 1.348) 20.474 2.632 ( 2.603 2.644 5.337) 6.500 2.916 ( 1.701 0.411 -5.372) 5.650 3.412 ( -32.650 -1.966 -0.044) 32.709 4.351 ( -15.673 1.011 1.534) 15.780 5.137 ( 17.190 -1.194 -1.183) 17.272 8.859 ( 4.944 1.158 0.125) 5.080 9.366 ( 0.029 -6.780 0.371) 6.791 9.575 ( 1.031 2.228 1.071) 2.678 10.558 ( 0.527 -0.151 0.614) 0.823======================= Grid point 65 (62/180) =======================q-point: (-0.06 -0.14 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.401 ( -8.946 -0.000 -11.952) 14.929 0.635 ( -5.322 -0.000 -25.496) 26.046 0.997 ( -40.194 0.000 -8.250) 41.032 1.872 ( -8.115 0.000 0.467) 8.129 2.017 ( -0.302 0.000 3.558) 3.571 2.217 ( 2.391 -0.000 -5.313) 5.826 2.353 ( -13.348 0.000 6.232) 14.731 2.843 ( 1.752 0.000 4.641) 4.960 3.202 ( 14.556 -0.000 -15.506) 21.268 3.868 ( -6.489 0.000 2.840) 7.083 5.738 ( 15.331 -0.000 -6.588) 16.687 9.024 ( 4.503 -0.000 0.083) 4.504 9.311 ( -5.269 0.000 -0.033) 5.269 9.539 ( -7.437 0.000 9.076) 11.734 10.518 ( -1.149 0.000 0.463) 1.239======================= Grid point 67 (63/180) =======================q-point: (-0.35 0.15 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.143 ( 12.807 -8.508 -10.553) 18.649 1.279 ( 18.736 -4.294 -3.388) 19.518 1.945 ( -1.519 -2.108 2.455) 3.575 2.049 ( 0.096 4.578 -1.044) 4.696 2.322 ( 11.791 1.408 0.774) 11.900 2.513 ( 15.955 -4.947 2.046) 16.829 2.682 ( -3.287 -1.779 2.851) 4.701 2.938 ( -2.893 -1.723 -3.834) 5.103 3.372 ( 36.658 1.493 -0.524) 36.692 4.374 ( 15.148 -1.008 0.833) 15.204 5.107 ( -17.330 1.678 -0.876) 17.434 8.887 ( -5.001 -1.506 0.166) 5.226 9.237 ( -0.977 5.820 0.189) 5.905 9.594 ( -0.311 0.160 0.798) 0.871 10.554 ( -0.757 0.293 0.400) 0.905======================= Grid point 68 (64/180) =======================q-point: (-0.49 0.29 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.721 ( 8.989 -4.458 -4.642) 11.056 1.843 ( 2.298 -1.324 1.031) 2.846 1.903 ( -0.671 1.875 -1.192) 2.321 2.389 ( 9.850 -0.717 2.106) 10.099 2.551 ( 9.401 0.776 2.801) 9.840 2.768 ( 4.335 -1.121 0.009) 4.478 2.845 ( 2.935 -1.409 -0.858) 3.367 3.112 ( 9.693 0.032 0.553) 9.709 4.342 ( -17.776 1.442 -1.588) 17.905 4.710 ( 26.758 -0.103 -0.044) 26.758 4.934 ( 11.309 0.547 0.197) 11.324 8.654 ( -7.784 -0.928 -0.044) 7.839 9.138 ( 1.629 3.192 0.085) 3.585 9.554 ( -1.014 -0.044 0.157) 1.027 10.388 ( -6.498 0.608 0.014) 6.526======================= Grid point 69 (65/180) =======================q-point: ( 0.36 -0.56 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.815 ( 1.053 -0.557 -0.416) 1.262 1.874 ( -0.516 1.956 0.957) 2.237 2.006 ( -1.359 -0.345 -4.620) 4.828 2.484 ( -0.137 -1.460 6.363) 6.530 2.622 ( 0.194 0.384 -0.852) 0.954 2.977 ( -0.732 0.370 0.143) 0.833 3.131 ( -1.454 0.741 0.291) 1.658 3.297 ( 1.406 0.009 1.984) 2.431 3.925 ( 0.383 -1.484 -3.779) 4.078 5.165 ( 0.194 -0.020 0.123) 0.231 5.266 ( -0.049 -0.384 0.017) 0.387 8.454 ( 0.004 0.992 -0.212) 1.015 9.206 ( 0.127 -2.796 0.044) 2.800 9.531 ( 0.101 0.785 0.113) 0.799 10.205 ( -0.075 -1.175 -0.003) 1.177======================= Grid point 70 (66/180) =======================q-point: ( 0.36 -0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 297Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.462 ( -10.543 9.689 0.000) 14.319 1.699 ( -16.480 0.767 0.000) 16.498 1.914 ( 1.364 -4.989 0.000) 5.172 2.103 ( -9.345 4.918 0.000) 10.560 2.501 ( -7.780 -2.446 0.000) 8.156 2.722 ( -1.671 1.731 0.000) 2.406 2.812 ( 1.858 1.591 -0.000) 2.447 2.903 ( -10.656 0.256 0.000) 10.659 4.095 ( -35.072 0.644 0.000) 35.078 4.674 ( -11.377 -0.059 0.000) 11.377 4.704 ( 16.341 -1.983 -0.000) 16.461 8.800 ( 6.726 0.855 -0.000) 6.780 9.126 ( 0.384 -3.163 0.000) 3.186 9.576 ( 0.938 -0.496 -0.000) 1.061 10.497 ( 4.265 -0.531 -0.000) 4.298======================= Grid point 71 (67/180) =======================q-point: ( 0.21 -0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 297Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.816 ( -8.477 14.631 -0.000) 16.909 0.940 ( -8.346 12.583 -0.000) 15.100 1.911 ( -15.795 4.687 0.000) 16.476 2.000 ( -5.564 -3.309 0.000) 6.473 2.120 ( -6.823 -0.591 0.000) 6.848 2.289 ( -1.913 5.280 -0.000) 5.616 2.671 ( -29.242 -2.423 0.000) 29.342 2.774 ( 2.025 -1.082 -0.000) 2.296 2.990 ( 4.230 2.385 -0.000) 4.856 4.108 ( -12.252 0.709 0.000) 12.272 5.398 ( 13.085 -1.205 -0.000) 13.140 8.978 ( 4.226 1.362 -0.000) 4.440 9.254 ( 0.351 -4.092 0.000) 4.107 9.601 ( -0.890 -1.753 0.000) 1.966 10.549 ( -1.550 -0.413 0.000) 1.604======================= Grid point 72 (68/180) =======================q-point: ( 0.07 -0.07 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 159Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.320 ( -0.000 16.314 -0.000) 16.314 0.429 ( -0.000 21.236 -0.000) 21.236 0.616 ( -0.000 30.006 -0.000) 30.006 1.790 ( 0.000 -0.520 0.000) 0.520 2.040 ( -0.000 0.314 -0.000) 0.314 2.150 ( 0.000 -3.909 0.000) 3.909 2.723 ( 0.000 -9.805 0.000) 9.805 2.836 ( 0.000 -0.295 0.000) 0.295 3.059 ( -0.000 6.272 -0.000) 6.272 3.840 ( -0.000 0.493 -0.000) 0.493 5.685 ( 0.000 -0.646 0.000) 0.646 9.088 ( -0.000 0.238 -0.000) 0.238 9.286 ( 0.000 -0.705 0.000) 0.705 9.522 ( 0.000 -0.598 0.000) 0.598 10.504 ( 0.000 -0.554 0.000) 0.554======================= Grid point 73 (69/180) =======================q-point: (-0.07 0.07 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.427 ( 13.496 -0.000 -0.000) 13.496 0.644 ( 24.644 -0.000 -0.000) 24.644 1.758 ( 37.876 -0.000 -0.000) 37.876 2.026 ( -7.184 0.000 0.000) 7.184 2.076 ( 12.127 -0.000 -0.000) 12.127 2.124 ( 2.467 -0.000 -0.000) 2.467 2.713 ( 8.881 -0.000 -0.000) 8.881 2.791 ( -2.229 0.000 0.000) 2.229 3.010 ( 10.571 -0.000 -0.000) 10.571 4.081 ( 12.174 -0.000 -0.000) 12.174 5.427 ( -12.797 0.000 0.000) 12.797 8.937 ( -4.414 0.000 0.000) 4.414 9.409 ( 4.327 -0.000 -0.000) 4.327 9.614 ( -4.018 0.000 0.000) 4.018 10.558 ( 1.324 -0.000 -0.000) 1.324======================= Grid point 74 (70/180) =======================q-point: (-0.21 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 297Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.119 ( 16.955 -5.770 -0.000) 17.910 1.694 ( 8.653 -0.522 -0.000) 8.668 1.958 ( 20.246 -1.157 -0.000) 20.279 2.093 ( -2.333 2.996 -0.000) 3.797 2.561 ( 10.467 0.221 -0.000) 10.469 2.683 ( -2.402 -0.050 0.000) 2.403 2.737 ( 6.391 -2.100 -0.000) 6.727 2.812 ( 5.914 -2.256 -0.000) 6.329 4.093 ( 34.603 0.294 -0.000) 34.604 4.668 ( 13.300 0.025 -0.000) 13.300 4.778 ( -16.480 1.044 0.000) 16.513 8.748 ( -6.567 -0.997 0.000) 6.642 9.363 ( -0.355 6.839 -0.000) 6.848 9.556 ( -1.631 -2.306 0.000) 2.824 10.524 ( -3.496 0.532 0.000) 3.537======================= Grid point 75 (71/180) =======================q-point: (-0.36 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 297Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.795 ( 0.616 -5.119 0.000) 5.156 1.808 ( 11.089 -1.947 -0.000) 11.259 1.900 ( -3.353 2.625 0.000) 4.258 2.599 ( 1.367 3.854 -0.000) 4.089 2.606 ( -0.102 -0.158 0.000) 0.188 2.887 ( 4.688 -1.585 -0.000) 4.948 2.964 ( 12.279 -1.041 -0.000) 12.323 3.255 ( 6.546 -2.424 -0.000) 6.981 4.076 ( -11.760 3.838 0.000) 12.370 5.114 ( 5.831 0.178 -0.000) 5.834 5.129 ( 14.969 0.574 -0.000) 14.980 8.486 ( -5.839 -1.447 0.000) 6.016 9.279 ( 1.968 5.929 -0.000) 6.247 9.521 ( -1.163 -1.232 0.000) 1.694 10.295 ( -4.868 2.059 0.000) 5.285======================= Grid point 76 (72/180) =======================q-point: ( 0.50 -0.50 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 297Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.785 ( -1.346 -1.140 0.000) 1.764 1.895 ( 0.385 -0.716 0.000) 0.813 1.939 ( -3.274 2.613 -0.000) 4.189 2.562 ( 0.090 2.532 -0.000) 2.534 2.588 ( -1.874 -1.085 0.000) 2.165 2.953 ( -3.459 1.517 -0.000) 3.777 3.039 ( -11.194 1.604 0.000) 11.309 3.233 ( -6.563 -3.031 0.000) 7.229 3.998 ( 12.126 0.766 -0.000) 12.150 5.099 ( -6.524 -0.529 -0.000) 6.546 5.123 ( -14.438 0.446 -0.000) 14.445 8.512 ( 5.757 -0.982 0.000) 5.840 9.176 ( -2.509 2.555 0.000) 3.581 9.535 ( 0.445 -0.830 0.000) 0.941 10.265 ( 5.418 1.085 -0.000) 5.526======================= Grid point 77 (73/180) =======================q-point: ( 0.49 -0.29 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.393 ( -13.920 3.107 -1.538) 14.345 1.573 ( -4.404 8.405 4.854) 10.659 1.847 ( 0.341 -4.009 1.117) 4.176 2.087 ( -2.672 5.069 -1.503) 5.924 2.250 ( -10.046 -1.607 -2.529) 10.483 2.600 ( -13.568 -1.489 -1.351) 13.716 2.676 ( -1.344 -1.048 -2.671) 3.168 2.965 ( 1.422 -0.346 2.812) 3.170 3.420 ( -32.681 2.710 -0.767) 32.802 4.345 ( -15.278 -2.962 0.861) 15.586 5.075 ( 17.438 0.540 0.788) 17.464 8.909 ( 4.820 -0.917 -0.142) 4.908 9.144 ( 2.093 1.873 0.128) 2.811 9.563 ( -0.948 -0.722 -0.034) 1.193 10.538 ( 0.802 -0.479 0.053) 0.935======================= Grid point 78 (74/180) =======================q-point: ( 0.35 -0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.040 ( -0.602 13.737 2.289) 13.939 1.332 ( -4.152 15.875 7.436) 18.016 1.683 ( -10.295 2.006 0.733) 10.514 1.834 ( -8.210 0.216 1.307) 8.316 2.006 ( -6.321 -1.874 -1.777) 6.828 2.065 ( -10.565 -6.593 0.961) 12.490 2.271 ( -0.545 2.112 -7.656) 7.961 2.834 ( 1.971 -5.039 4.599) 7.102 3.154 ( 3.288 3.962 -2.201) 5.599 3.942 ( -5.831 -0.301 1.815) 6.115 5.584 ( 7.095 -1.189 0.638) 7.222 9.065 ( 3.097 0.226 -0.124) 3.108 9.236 ( 1.609 -0.527 0.025) 1.693 9.490 ( -3.426 -2.023 -1.244) 4.168 10.498 ( -1.935 -0.297 -0.246) 1.973======================= Grid point 81 (75/180) =======================q-point: (-0.08 0.28 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.526 ( 16.964 -0.000 9.284) 19.339 1.664 ( -1.551 0.000 0.354) 1.591 2.051 ( -3.391 0.000 -0.722) 3.467 2.526 ( -1.012 -0.000 -7.782) 7.848 2.574 ( 29.211 -0.000 1.358) 29.242 2.726 ( 2.252 -0.000 1.092) 2.503 2.792 ( 2.006 0.000 1.863) 2.738 2.968 ( 7.962 -0.000 0.368) 7.971 4.457 ( -15.919 0.000 0.759) 15.937 4.718 ( 27.457 -0.000 0.293) 27.458 4.931 ( 11.983 -0.000 -0.753) 12.007 8.595 ( -7.710 0.000 -0.095) 7.710 9.444 ( -0.399 -0.000 -0.660) 0.771 9.481 ( -0.660 0.000 -0.000) 0.660 10.443 ( -4.941 0.000 -0.122) 4.942======================= Grid point 82 (76/180) =======================q-point: (-0.22 0.42 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.731 ( 2.396 -2.752 -1.358) 3.894 1.883 ( -2.758 1.597 1.258) 3.427 2.022 ( 4.659 0.209 5.244) 7.018 2.563 ( -4.025 0.703 -6.487) 7.666 2.595 ( 3.195 -0.198 -0.851) 3.313 2.950 ( 2.525 -0.605 0.403) 2.628 3.107 ( 0.904 0.336 0.586) 1.129 3.270 ( -0.610 -1.277 -0.723) 1.589 4.040 ( -1.409 2.673 2.148) 3.707 5.165 ( -0.748 -0.018 -0.020) 0.749 5.296 ( 0.237 0.681 -0.011) 0.721 8.400 ( -0.118 -0.882 0.038) 0.890 9.401 ( -0.483 4.120 -0.061) 4.148 9.477 ( -0.238 -1.125 -0.040) 1.150 10.289 ( 0.169 1.815 -0.065) 1.824======================= Grid point 83 (77/180) =======================q-point: (-0.36 -0.44 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.750 ( -1.151 -0.992 0.655) 1.655 1.894 ( -0.408 1.157 -0.342) 1.274 1.938 ( -5.094 2.398 2.738) 6.261 2.430 ( -1.757 -0.399 -6.290) 6.543 2.589 ( -15.984 3.129 0.508) 16.295 2.793 ( -4.643 -0.259 -1.569) 4.908 2.897 ( -3.902 0.780 -1.292) 4.184 3.010 ( -9.056 -3.777 1.321) 9.900 4.357 ( 17.473 1.915 1.908) 17.681 4.726 ( -26.520 0.606 -0.164) 26.527 4.895 ( -12.529 -1.235 0.489) 12.599 8.624 ( 7.745 -1.646 0.076) 7.919 9.220 ( -1.746 5.726 0.191) 5.990 9.532 ( 1.186 -1.034 0.076) 1.575 10.405 ( 5.409 1.153 0.015) 5.530======================= Grid point 84 (78/180) =======================q-point: (-0.37 -0.23 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 491Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.140 ( -4.383 -4.096 -7.082) 9.282 1.628 ( -3.780 -0.428 -7.032) 7.995 1.861 ( 0.713 -0.608 3.101) 3.239 2.002 ( -8.905 0.111 1.131) 8.977 2.065 ( -8.864 0.938 -1.270) 9.004 2.215 ( -13.411 -1.053 -5.117) 14.393 2.528 ( -17.292 4.216 3.355) 18.112 2.780 ( -6.209 -4.875 0.368) 7.903 3.211 ( 2.929 4.329 -3.325) 6.195 4.030 ( -11.913 -4.929 2.817) 13.197 5.425 ( 13.551 2.267 1.056) 13.780 8.968 ( 4.179 -1.379 0.061) 4.401 9.244 ( 0.852 3.552 0.294) 3.665 9.513 ( -3.591 -0.836 1.124) 3.855 10.525 ( -1.223 -0.219 0.248) 1.267======================= Grid point 85 (79/180) =======================q-point: (-0.51 -0.09 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 270Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.251 ( -0.000 3.300 -4.632) 5.688 1.301 ( 0.000 -5.871 -3.011) 6.598 1.746 ( 0.000 -0.239 0.093) 0.256 1.785 ( -0.000 4.202 2.308) 4.794 1.809 ( 0.000 -3.930 6.275) 7.404 2.041 ( -0.000 2.600 -3.827) 4.627 2.169 ( -0.000 -0.457 -4.344) 4.368 2.819 ( 0.000 -1.611 3.534) 3.884 3.202 ( -0.000 3.997 -2.754) 4.854 3.912 ( 0.000 -2.849 2.338) 3.685 5.663 ( -0.000 1.299 0.641) 1.449 9.098 ( 0.000 -0.295 0.043) 0.298 9.255 ( -0.000 0.530 -0.027) 0.531 9.399 ( 0.000 -1.737 0.247) 1.755 10.474 ( -0.000 0.386 -0.162) 0.418======================= Grid point 87 (80/180) =======================q-point: ( 0.20 0.20 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 491Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.607 ( 8.773 4.123 11.867) 15.323 1.697 ( 12.876 -0.355 0.481) 12.890 1.910 ( 5.329 0.887 -2.869) 6.117 2.126 ( 8.217 -2.955 3.006) 9.236 2.390 ( 0.506 -1.832 -5.583) 5.898 2.642 ( 7.266 2.200 1.707) 7.781 2.792 ( 9.757 2.964 -1.221) 10.271 2.941 ( -1.111 0.199 1.420) 1.814 4.099 ( 34.850 -0.058 0.470) 34.853 4.645 ( 12.474 1.093 -1.205) 12.580 4.772 ( -16.023 -1.963 0.413) 16.148 8.770 ( -6.617 1.506 -0.119) 6.787 9.218 ( -0.104 -6.142 -0.391) 6.156 9.566 ( -1.077 0.548 -0.510) 1.312 10.503 ( -3.635 -0.500 -0.301) 3.682======================= Grid point 89 (81/180) =======================q-point: (-0.09 -0.51 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 284Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.693 ( 0.380 -0.000 -2.028) 2.064 1.939 ( 2.439 0.000 2.010) 3.160 2.154 ( -6.933 0.000 5.034) 8.568 2.288 ( -2.719 -0.000 -8.336) 8.768 2.686 ( 6.130 -0.000 -0.293) 6.137 2.925 ( -3.272 0.000 -1.512) 3.604 3.076 ( -4.003 0.000 0.584) 4.045 3.086 ( -16.613 0.000 -0.855) 16.635 4.193 ( 9.580 -0.000 1.751) 9.739 5.089 ( -7.326 0.000 0.605) 7.351 5.154 ( -15.012 0.000 -0.208) 15.013 8.451 ( 5.734 -0.000 0.100) 5.735 9.425 ( -1.184 0.000 0.442) 1.264 9.469 ( 0.471 -0.000 -0.008) 0.471 10.350 ( 3.931 -0.000 -0.087) 3.932======================= Grid point 90 (82/180) =======================q-point: (-0.23 -0.37 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 491Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.703 ( -4.964 -0.286 -0.360) 4.985 1.792 ( -6.112 -0.226 -8.076) 10.131 1.871 ( -13.816 1.190 1.105) 13.911 2.255 ( -5.834 3.128 -3.238) 7.369 2.342 ( 0.009 -0.319 -0.041) 0.322 2.635 ( -10.329 -2.161 -1.510) 10.660 2.721 ( -9.976 -2.056 -0.237) 10.188 2.952 ( 2.940 0.205 0.492) 2.988 4.114 ( -34.285 0.171 -0.724) 34.293 4.588 ( -16.177 -1.050 1.935) 16.326 4.798 ( 17.906 1.117 1.068) 17.972 8.741 ( 6.503 -1.071 0.160) 6.593 9.333 ( 0.154 6.038 0.701) 6.080 9.530 ( 0.698 -2.052 0.368) 2.199 10.503 ( 2.651 0.245 0.401) 2.692======================= Grid point 91 (83/180) =======================q-point: (-0.24 -0.16 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.747 ( -2.735 -8.032 -11.800) 14.534 1.072 ( -21.245 -7.274 -11.459) 25.211 1.435 ( -11.968 -9.069 -18.441) 23.781 1.846 ( -8.145 0.450 1.299) 8.260 2.001 ( 1.433 -5.152 5.278) 7.514 2.156 ( -2.692 8.288 0.215) 8.717 2.314 ( -11.954 3.817 -0.998) 12.588 2.800 ( 4.901 -5.939 5.712) 9.587 3.322 ( 7.417 6.536 -5.985) 11.557 3.833 ( -5.519 -3.923 3.863) 7.795 5.741 ( 11.155 4.751 -0.339) 12.129 9.032 ( 4.308 -0.890 0.220) 4.404 9.287 ( -2.538 1.726 0.008) 3.070 9.438 ( -6.813 -2.032 3.852) 8.086 10.508 ( -0.780 0.430 0.082) 0.894======================= Grid point 93 (84/180) =======================q-point: (-0.52 0.12 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.330 ( 17.390 -2.185 -1.625) 17.602 1.585 ( 3.224 -5.196 -8.643) 10.587 1.897 ( 1.209 0.609 2.414) 2.767 2.012 ( 0.653 0.818 -0.659) 1.236 2.221 ( 9.700 2.542 3.505) 10.623 2.568 ( 13.693 -2.435 0.087) 13.908 2.658 ( 0.650 0.145 1.395) 1.546 3.008 ( -4.009 -0.345 -1.178) 4.193 3.383 ( 36.774 -0.379 -0.733) 36.783 4.378 ( 14.547 -0.613 0.357) 14.564 5.091 ( -17.313 0.991 -0.372) 17.345 8.907 ( -4.796 -0.730 0.139) 4.853 9.150 ( -2.046 2.332 0.087) 3.103 9.571 ( 0.745 0.392 0.444) 0.952 10.543 ( -0.818 0.111 0.193) 0.848======================= Grid point 94 (85/180) =======================q-point: ( 0.34 0.26 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.792 ( 1.995 0.648 -0.980) 2.315 1.876 ( -0.067 0.538 0.695) 0.882 1.944 ( 7.967 -2.369 -2.495) 8.678 2.313 ( -1.400 0.267 4.172) 4.409 2.523 ( 21.583 -1.686 1.226) 21.683 2.800 ( 2.392 0.220 -1.774) 2.987 2.850 ( 1.808 -0.398 2.140) 2.829 3.087 ( 9.298 1.673 -0.469) 9.458 4.367 ( -17.034 -0.702 -1.182) 17.090 4.713 ( 26.563 -0.295 0.114) 26.565 4.922 ( 11.497 0.524 -0.275) 11.512 8.654 ( -7.638 0.996 -0.042) 7.702 9.133 ( 1.647 -2.712 -0.125) 3.176 9.548 ( -0.927 0.423 -0.048) 1.020 10.387 ( -6.350 -0.557 -0.005) 6.374======================= Grid point 95 (86/180) =======================q-point: ( 0.19 -0.59 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.779 ( -0.162 3.962 0.573) 4.007 1.863 ( 0.480 -1.992 -0.355) 2.079 2.155 ( -2.151 -0.924 -8.581) 8.895 2.348 ( 0.877 -1.699 9.805) 9.989 2.622 ( 0.034 1.154 -0.448) 1.239 2.965 ( -0.561 0.543 0.069) 0.784 3.121 ( -1.356 0.274 -0.365) 1.431 3.263 ( 1.246 0.216 0.901) 1.553 4.029 ( 0.335 -2.554 -1.635) 3.051 5.163 ( 0.204 -0.073 0.050) 0.222 5.279 ( -0.058 -0.859 0.009) 0.861 8.428 ( 0.019 1.699 -0.079) 1.701 9.297 ( 0.126 -5.638 0.028) 5.639 9.504 ( 0.090 1.533 0.049) 1.536 10.244 ( -0.063 -2.408 0.019) 2.409======================= Grid point 97 (87/180) =======================q-point: (-0.09 -0.31 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.280 ( -26.554 0.000 -3.543) 26.790 1.332 ( -7.091 -0.000 -20.069) 21.285 1.837 ( 3.314 -0.000 2.328) 4.050 2.256 ( 2.633 -0.000 -4.493) 5.207 2.324 ( -17.018 0.000 0.494) 17.025 2.341 ( -12.438 0.000 2.522) 12.691 2.510 ( -1.945 0.000 1.432) 2.415 2.996 ( 1.240 -0.000 -2.084) 2.425 3.436 ( -30.290 0.000 -0.602) 30.296 4.290 ( -16.840 0.000 3.066) 17.117 5.173 ( 17.737 -0.000 -0.643) 17.749 8.843 ( 4.891 -0.000 0.178) 4.895 9.472 ( -1.972 0.000 -0.054) 1.972 9.476 ( 1.685 0.000 2.305) 2.856 10.543 ( 0.154 0.000 0.838) 0.852======================= Grid point 98 (88/180) =======================q-point: (-0.10 -0.10 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.272 ( -0.000 -0.000 -13.181) 13.181 0.324 ( -0.000 -0.000 -15.744) 15.744 0.669 ( -0.000 -0.000 -32.232) 32.232 1.786 ( 0.000 0.000 0.890) 0.890 2.007 ( 0.000 0.000 2.567) 2.567 2.174 ( 0.000 0.000 1.386) 1.386 2.246 ( -0.000 -0.000 -4.397) 4.397 2.867 ( 0.000 0.000 5.168) 5.168 3.522 ( -0.000 -0.000 -1.113) 1.113 3.805 ( 0.000 0.000 2.986) 2.986 6.050 ( 0.000 0.000 2.594) 2.594 9.085 ( 0.000 0.000 0.096) 0.096 9.240 ( -0.000 -0.000 -0.048) 0.048 9.294 ( -0.000 -0.000 -0.067) 0.067 10.510 ( -0.000 -0.000 -0.054) 0.054======================= Grid point 100 (89/180) =======================q-point: (-0.39 0.19 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 491Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.375 ( 12.249 -7.573 -9.451) 17.225 1.694 ( 14.926 0.311 0.058) 14.930 1.964 ( 4.311 -1.021 2.453) 5.064 2.065 ( 6.360 2.069 -2.857) 7.273 2.512 ( 4.683 2.467 4.552) 6.981 2.628 ( 3.672 -2.591 1.618) 4.776 2.810 ( 7.023 -2.574 -0.147) 7.481 2.895 ( 2.894 -1.267 -2.605) 4.095 4.091 ( 35.119 0.001 -0.238) 35.120 4.664 ( 10.589 -0.447 0.597) 10.615 4.757 ( -14.628 2.001 -0.834) 14.788 8.773 ( -6.705 -1.476 0.098) 6.866 9.224 ( -0.090 6.376 0.230) 6.381 9.576 ( -1.377 -0.380 0.403) 1.484 10.508 ( -3.878 0.672 0.210) 3.942======================= Grid point 101 (90/180) =======================q-point: (-0.53 0.33 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 491Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.826 ( 0.713 2.009 -0.599) 2.214 1.866 ( 0.531 -2.817 0.867) 2.995 1.936 ( 4.703 -1.942 -4.629) 6.878 2.457 ( 1.790 0.958 6.619) 6.923 2.649 ( -1.106 0.412 -2.518) 2.782 2.920 ( 5.607 -1.538 -0.001) 5.814 2.982 ( 11.666 -1.484 1.410) 11.844 3.261 ( 5.148 0.504 0.924) 5.254 4.046 ( -11.456 1.842 -2.724) 11.919 5.106 ( 6.192 0.335 0.202) 6.204 5.121 ( 14.438 0.202 -0.023) 14.440 8.515 ( -5.720 -0.964 -0.163) 5.803 9.181 ( 2.287 3.041 0.085) 3.806 9.538 ( -0.607 -0.455 0.142) 0.771 10.263 ( -5.425 0.895 -0.019) 5.498======================= Grid point 106 (91/180) =======================q-point: (-0.11 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.719 ( 16.226 -0.000 -0.000) 16.226 1.201 ( 31.293 -0.000 -0.000) 31.293 1.889 ( -6.104 0.000 0.000) 6.104 2.150 ( -0.037 0.000 0.000) 0.037 2.326 ( 12.812 -0.000 -0.000) 12.812 2.364 ( 23.742 -0.000 -0.000) 23.742 2.740 ( -2.817 0.000 0.000) 2.817 2.789 ( 0.415 -0.000 -0.000) 0.415 3.437 ( 30.663 -0.000 -0.000) 30.663 4.359 ( 15.610 -0.000 -0.000) 15.610 5.134 ( -16.737 0.000 0.000) 16.737 8.847 ( -4.871 0.000 0.000) 4.871 9.471 ( 1.990 -0.000 -0.000) 1.990 9.537 ( -3.648 0.000 0.000) 3.648 10.567 ( -0.623 0.000 0.000) 0.623======================= Grid point 107 (92/180) =======================q-point: (-0.25 0.25 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.460 ( 17.396 -3.378 -0.000) 17.720 1.701 ( -1.156 -3.816 0.000) 3.988 2.032 ( -3.767 2.616 0.000) 4.586 2.501 ( 25.721 4.659 -0.000) 26.140 2.627 ( -1.778 0.377 0.000) 1.817 2.740 ( 0.665 -1.265 0.000) 1.429 2.749 ( 7.179 -0.778 -0.000) 7.221 3.014 ( 9.623 -4.032 -0.000) 10.434 4.424 ( -16.437 2.280 0.000) 16.594 4.713 ( 27.551 0.184 -0.000) 27.551 4.942 ( 11.530 -0.231 -0.000) 11.533 8.604 ( -7.800 -0.812 0.000) 7.842 9.366 ( 0.761 5.866 -0.000) 5.915 9.524 ( -1.595 -1.854 0.000) 2.446 10.434 ( -5.343 1.036 0.000) 5.442======================= Grid point 108 (93/180) =======================q-point: (-0.39 0.39 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.820 ( 1.963 -3.960 0.000) 4.420 1.833 ( -3.180 1.563 0.000) 3.544 1.964 ( 4.249 0.328 -0.000) 4.262 2.600 ( -0.962 -0.822 0.000) 1.265 2.607 ( 0.401 3.109 -0.000) 3.135 2.961 ( 2.861 -1.028 -0.000) 3.040 3.109 ( 2.359 -1.247 -0.000) 2.668 3.311 ( -2.165 -1.148 0.000) 2.451 3.939 ( -1.424 3.965 -0.000) 4.213 5.166 ( -0.658 -0.017 0.000) 0.658 5.280 ( 0.185 0.854 -0.000) 0.874 8.424 ( -0.062 -1.545 0.000) 1.546 9.298 ( -0.404 5.651 -0.000) 5.666 9.506 ( -0.295 -1.596 0.000) 1.623 10.245 ( 0.203 2.470 -0.000) 2.478======================= Grid point 109 (94/180) =======================q-point: ( 0.46 -0.46 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.746 ( -3.436 1.143 0.000) 3.621 1.859 ( -3.655 1.235 0.000) 3.858 1.884 ( -2.430 0.781 0.000) 2.552 2.474 ( -12.540 4.469 0.000) 13.313 2.544 ( -2.784 -1.966 0.000) 3.408 2.821 ( -5.119 0.709 0.000) 5.168 2.856 ( -5.834 2.454 0.000) 6.329 3.081 ( -9.188 -3.380 0.000) 9.790 4.310 ( 18.586 0.394 -0.000) 18.590 4.716 ( -26.494 0.507 0.000) 26.499 4.916 ( -11.841 -1.204 0.000) 11.902 8.652 ( 7.835 -1.018 -0.000) 7.900 9.130 ( -1.731 2.435 -0.000) 2.988 9.549 ( 0.874 -0.668 -0.000) 1.100 10.387 ( 6.271 0.537 -0.000) 6.294======================= Grid point 110 (95/180) =======================q-point: ( 0.32 -0.32 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.268 ( -9.047 12.797 -0.000) 15.672 1.336 ( -15.544 4.702 0.000) 16.240 1.936 ( 0.695 -5.282 0.000) 5.327 2.025 ( -1.460 2.911 -0.000) 3.257 2.304 ( -11.240 -1.407 0.000) 11.328 2.614 ( -14.258 2.039 0.000) 14.403 2.724 ( 1.020 -0.229 -0.000) 1.045 2.927 ( 4.879 0.808 -0.000) 4.945 3.369 ( -37.495 2.015 0.000) 37.549 4.379 ( -15.097 -1.051 0.000) 15.133 5.071 ( 17.621 -0.909 -0.000) 17.645 8.913 ( 4.894 0.708 -0.000) 4.945 9.151 ( 1.981 -2.634 0.000) 3.295 9.585 ( -0.268 -1.145 0.000) 1.176 10.548 ( 0.948 -0.542 -0.000) 1.092======================= Grid point 111 (96/180) =======================q-point: ( 0.18 -0.18 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.690 ( -4.281 16.289 -0.000) 16.842 0.876 ( -0.967 19.452 -0.000) 19.476 1.430 ( -25.294 16.770 0.000) 30.348 1.849 ( -7.056 -1.290 0.000) 7.172 2.057 ( -1.457 -0.771 0.000) 1.648 2.212 ( -16.834 -7.468 0.000) 18.415 2.418 ( 9.682 -3.598 -0.000) 10.329 2.805 ( 1.124 -1.615 0.000) 1.967 3.091 ( 5.418 5.215 -0.000) 7.520 3.919 ( -6.670 0.690 0.000) 6.706 5.598 ( 7.021 -1.103 -0.000) 7.107 9.056 ( 3.536 0.748 -0.000) 3.614 9.255 ( 0.247 -1.363 0.000) 1.385 9.560 ( -3.482 -2.885 0.000) 4.522 10.511 ( -1.865 -0.587 0.000) 1.955======================= Grid point 114 (97/180) =======================q-point: (-0.11 0.31 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 284Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.659 ( 1.113 -0.000 0.008) 1.113 1.837 ( 13.712 -0.000 7.019) 15.404 1.974 ( -4.133 0.000 -0.024) 4.134 2.529 ( 1.656 -0.000 -6.805) 7.004 2.670 ( -4.785 0.000 -0.374) 4.800 2.878 ( 4.089 -0.000 1.661) 4.413 3.057 ( 18.442 -0.000 0.412) 18.446 3.085 ( 3.750 -0.000 0.023) 3.750 4.192 ( -10.499 0.000 1.085) 10.555 5.112 ( 6.134 -0.000 -0.354) 6.144 5.146 ( 15.433 -0.000 0.116) 15.433 8.455 ( -5.896 0.000 -0.058) 5.897 9.446 ( 0.326 -0.000 -0.408) 0.522 9.469 ( -0.458 0.000 -0.006) 0.458 10.350 ( -4.014 0.000 -0.029) 4.014======================= Grid point 115 (98/180) =======================q-point: (-0.26 -0.54 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 491Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.758 ( -0.475 -1.071 -2.279) 2.563 1.873 ( 2.325 1.015 2.270) 3.404 2.039 ( -2.316 0.273 4.244) 4.842 2.470 ( -3.907 -0.424 -6.947) 7.982 2.678 ( 3.717 0.900 0.547) 3.864 2.968 ( -1.339 -0.118 -2.019) 2.425 3.054 ( -7.861 0.578 -0.356) 7.890 3.119 ( -12.189 -1.778 0.262) 12.321 4.123 ( 9.814 2.233 2.477) 10.365 5.082 ( -7.625 -0.313 0.323) 7.639 5.151 ( -14.738 0.625 -0.118) 14.752 8.459 ( 5.683 -0.921 0.081) 5.758 9.369 ( -2.182 4.357 0.143) 4.875 9.485 ( 0.901 -1.183 0.040) 1.487 10.337 ( 4.131 1.520 -0.085) 4.403======================= Grid point 116 (99/180) =======================q-point: (-0.40 -0.40 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 491Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.719 ( -4.809 -0.000 -0.776) 4.871 1.797 ( -10.854 3.178 1.884) 11.465 1.826 ( -4.091 1.525 1.025) 4.484 2.271 ( -8.979 3.903 -2.173) 10.029 2.381 ( -4.668 -0.715 -3.632) 5.957 2.717 ( -4.899 -0.650 -3.167) 5.870 2.790 ( -11.137 -3.626 -0.738) 11.735 2.909 ( 2.748 0.521 2.862) 4.002 4.122 ( -33.913 0.492 -0.498) 33.921 4.592 ( -13.665 -2.346 0.968) 13.898 4.743 ( 16.581 1.484 1.294) 16.697 8.768 ( 6.639 -1.698 0.016) 6.853 9.203 ( 0.018 5.660 0.252) 5.665 9.552 ( 0.667 -0.864 0.139) 1.100 10.492 ( 3.212 0.177 0.147) 3.220======================= Grid point 117 (100/180) =======================q-point: ( 0.46 -0.26 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 491Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.260 ( -0.196 5.227 -4.305) 6.774 1.524 ( -0.039 8.075 7.231) 10.840 1.833 ( -3.281 -2.296 -0.305) 4.016 2.017 ( -4.957 3.286 0.341) 5.957 2.061 ( -8.173 -1.224 -1.603) 8.419 2.302 ( -19.611 -4.130 -0.250) 20.043 2.536 ( -16.149 0.716 -5.808) 17.176 2.789 ( -6.700 -1.499 4.142) 8.018 3.171 ( 2.650 5.117 -1.847) 6.051 4.074 ( -11.789 -3.749 1.677) 12.484 5.377 ( 13.066 0.410 0.722) 13.093 8.992 ( 3.848 -0.755 -0.146) 3.924 9.192 ( 2.564 1.176 0.096) 2.822 9.523 ( -3.178 -1.279 -0.098) 3.427 10.529 ( -1.419 -0.421 -0.017) 1.480======================= Grid point 118 (101/180) =======================q-point: ( 0.31 -0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 270Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.042 ( -0.000 14.072 4.643) 14.819 1.198 ( -0.000 14.088 1.522) 14.170 1.641 ( -0.000 11.822 6.846) 13.661 1.750 ( 0.000 -1.182 -0.071) 1.184 1.859 ( 0.000 -8.429 -1.048) 8.493 2.026 ( 0.000 -0.630 -0.527) 0.821 2.282 ( -0.000 -0.747 -8.067) 8.102 2.857 ( 0.000 -6.939 5.422) 8.806 3.188 ( -0.000 3.621 -3.384) 4.957 3.886 ( 0.000 -0.279 2.546) 2.562 5.655 ( 0.000 -1.319 0.702) 1.494 9.100 ( -0.000 0.144 -0.022) 0.145 9.254 ( 0.000 -0.427 0.019) 0.427 9.448 ( 0.000 -1.606 -1.498) 2.196 10.476 ( 0.000 -0.262 -0.233) 0.351======================= Grid point 120 (102/180) =======================q-point: ( 0.16 0.24 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.764 ( 1.929 3.783 2.340) 4.849 1.804 ( 7.834 0.769 4.823) 9.232 1.964 ( 0.556 -1.837 1.107) 2.215 2.333 ( 0.140 -1.220 -4.961) 5.111 2.538 ( 21.779 -1.932 0.936) 21.884 2.790 ( 2.664 0.678 2.853) 3.962 2.820 ( 1.515 0.880 -1.051) 2.043 3.065 ( 9.278 2.613 -1.026) 9.693 4.404 ( -16.391 -2.211 0.454) 16.546 4.716 ( 26.845 -0.340 0.288) 26.849 4.925 ( 11.618 0.370 -0.799) 11.652 8.627 ( -7.729 1.526 -0.045) 7.878 9.232 ( 1.558 -6.079 -0.357) 6.285 9.540 ( -1.395 0.854 -0.310) 1.665 10.407 ( -5.795 -1.252 -0.060) 5.929======================= Grid point 122 (103/180) =======================q-point: (-0.12 -0.48 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.700 ( 0.439 -0.000 -1.413) 1.480 1.965 ( -10.171 0.000 -4.609) 11.166 1.996 ( 2.209 0.000 1.802) 2.851 2.289 ( 1.274 -0.000 -1.811) 2.215 2.656 ( -24.882 0.000 -2.136) 24.973 2.774 ( 0.862 0.000 1.292) 1.553 2.818 ( -6.631 0.000 -2.780) 7.190 2.973 ( -5.486 0.000 0.548) 5.513 4.454 ( 15.898 -0.000 1.462) 15.965 4.735 ( -26.695 0.000 -0.411) 26.698 4.884 ( -13.379 0.000 1.282) 13.440 8.589 ( 7.626 -0.000 0.168) 7.628 9.408 ( -0.320 0.000 0.815) 0.876 9.482 ( 0.698 -0.000 -0.024) 0.698 10.437 ( 4.357 -0.000 0.121) 4.359======================= Grid point 123 (104/180) =======================q-point: (-0.26 -0.34 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.359 ( -20.972 0.027 -4.105) 21.370 1.690 ( -3.746 -0.216 -11.552) 12.146 1.797 ( 1.395 -1.345 2.740) 3.356 2.208 ( -4.000 4.536 -0.489) 6.068 2.289 ( -7.561 2.666 -0.072) 8.018 2.416 ( -11.980 -4.340 -2.185) 12.928 2.571 ( -1.214 -2.942 -1.632) 3.577 3.000 ( -1.966 0.083 1.105) 2.257 3.450 ( -28.696 0.907 -1.844) 28.770 4.249 ( -17.420 -2.439 2.943) 17.835 5.153 ( 17.526 1.382 1.076) 17.613 8.852 ( 4.938 -1.168 0.154) 5.077 9.339 ( 0.154 6.030 0.825) 6.088 9.529 ( -1.077 -2.402 0.791) 2.749 10.530 ( 0.233 -0.178 0.553) 0.626======================= Grid point 124 (105/180) =======================q-point: (-0.41 -0.19 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.139 ( 1.783 -7.865 -9.790) 12.684 1.411 ( -18.953 -6.092 -7.170) 21.160 1.784 ( -3.796 0.505 0.898) 3.933 1.821 ( -8.598 -3.078 0.731) 9.162 1.983 ( 2.427 -2.677 2.429) 4.354 2.021 ( -8.508 6.895 0.731) 10.975 2.247 ( -6.935 3.767 -6.895) 10.480 2.787 ( 1.885 -1.986 4.066) 4.902 3.281 ( 2.942 5.972 -3.259) 7.412 3.863 ( -4.930 -6.048 3.531) 8.565 5.638 ( 7.748 3.243 1.581) 8.547 9.047 ( 3.664 -0.917 0.109) 3.779 9.256 ( 0.607 1.324 -0.001) 1.456 9.422 ( -5.246 -1.605 1.381) 5.657 10.499 ( -1.119 0.452 -0.093) 1.211======================= Grid point 126 (106/180) =======================q-point: (-0.56 0.16 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 491Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.679 ( 8.901 -1.419 -2.498) 9.353 1.706 ( 12.655 -2.836 -5.339) 14.025 1.910 ( 0.368 1.342 1.932) 2.381 2.102 ( 11.815 -0.859 -1.060) 11.894 2.346 ( 2.327 2.209 4.848) 5.813 2.680 ( 5.086 -1.402 -1.000) 5.370 2.834 ( 8.573 -1.055 0.959) 8.690 2.944 ( 0.018 -0.092 -0.992) 0.996 4.100 ( 34.834 -0.197 -0.214) 34.835 4.667 ( 12.953 -0.807 0.429) 12.985 4.734 ( -17.366 1.576 -0.589) 17.447 8.797 ( -6.529 -0.878 0.071) 6.589 9.124 ( -0.443 2.823 0.121) 2.860 9.569 ( -0.731 0.096 0.242) 0.776 10.494 ( -4.129 0.291 0.107) 4.140======================= Grid point 127 (107/180) =======================q-point: ( 0.30 0.30 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 491Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.814 ( 0.707 0.835 -1.096) 1.549 1.865 ( -0.775 0.545 1.044) 1.410 2.090 ( 5.782 -1.931 -5.716) 8.356 2.297 ( 0.443 0.055 7.587) 7.601 2.686 ( -3.048 0.003 -1.195) 3.273 2.937 ( 3.848 -0.329 0.588) 3.907 2.969 ( 14.332 -0.961 1.661) 14.460 3.228 ( 4.460 1.471 -0.323) 4.707 4.091 ( -10.191 -0.890 -1.788) 10.385 5.099 ( 6.453 0.160 -0.069) 6.456 5.122 ( 14.316 -0.342 0.040) 14.321 8.518 ( -5.625 1.029 -0.106) 5.719 9.177 ( 2.397 -2.741 -0.061) 3.642 9.533 ( -0.529 0.666 0.001) 0.850 10.265 ( -5.412 -0.994 0.033) 5.502======================= Grid point 128 (108/180) =======================q-point: ( 0.16 -0.56 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 491Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.773 ( -0.271 4.310 0.179) 4.323 1.882 ( 0.638 -2.784 0.262) 2.868 2.053 ( -7.672 0.684 -9.095) 11.918 2.329 ( -0.780 -1.376 8.100) 8.253 2.688 ( 4.660 0.105 -0.748) 4.721 2.912 ( -5.824 0.420 -1.047) 5.932 2.965 ( -13.052 -0.932 -0.802) 13.110 3.217 ( -5.624 2.199 1.490) 6.220 4.135 ( 10.169 -2.617 -0.882) 10.538 5.103 ( -6.304 -0.020 0.426) 6.318 5.131 ( -14.754 -0.655 -0.109) 14.769 8.488 ( 5.719 1.619 -0.028) 5.944 9.272 ( -2.161 -5.785 0.239) 6.180 9.516 ( 1.017 1.249 0.197) 1.623 10.296 ( 4.860 -2.027 -0.052) 5.266======================= Grid point 130 (109/180) =======================q-point: (-0.13 -0.27 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 284Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.850 ( -15.929 0.000 -8.366) 17.993 1.226 ( -4.536 -0.000 -22.465) 22.918 1.842 ( -30.594 0.000 -4.088) 30.866 1.903 ( 2.777 0.000 4.149) 4.992 2.076 ( -13.081 0.000 0.641) 13.096 2.305 ( 2.302 -0.000 -6.440) 6.839 2.495 ( -5.051 0.000 1.956) 5.416 2.792 ( -14.139 0.000 6.002) 15.360 3.222 ( 5.293 -0.000 -6.302) 8.230 3.988 ( -13.329 0.000 4.218) 13.980 5.503 ( 15.893 -0.000 -0.910) 15.919 8.933 ( 4.441 -0.000 0.156) 4.443 9.410 ( -4.327 0.000 -0.059) 4.327 9.489 ( -1.123 0.000 3.941) 4.098 10.530 ( -1.127 0.000 0.680) 1.316======================= Grid point 131 (110/180) =======================q-point: (-0.27 -0.13 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 263Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.677 ( 0.000 -12.871 -9.257) 15.855 0.783 ( 0.000 -11.809 -12.824) 17.433 1.362 ( -0.000 -7.482 -24.497) 25.614 1.759 ( 0.000 0.088 1.439) 1.441 2.019 ( 0.000 -6.522 5.602) 8.597 2.094 ( -0.000 4.021 2.499) 4.734 2.222 ( -0.000 9.985 -3.693) 10.646 2.851 ( 0.000 -7.282 6.432) 9.716 3.410 ( -0.000 9.940 -3.315) 10.478 3.790 ( 0.000 -4.611 3.871) 6.021 5.868 ( -0.000 7.892 1.194) 7.981 9.085 ( 0.000 -0.266 0.139) 0.300 9.288 ( -0.000 0.721 -0.091) 0.726 9.311 ( 0.000 -5.096 2.515) 5.683 10.502 ( -0.000 0.907 -0.178) 0.925======================= Grid point 140 (111/180) =======================q-point: (-0.29 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 297Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.700 ( 1.208 -3.847 0.000) 4.032 1.775 ( 13.795 -1.219 -0.000) 13.849 1.951 ( -4.321 2.102 0.000) 4.805 2.600 ( -0.868 -0.323 0.000) 0.926 2.668 ( -0.655 2.457 -0.000) 2.543 2.861 ( 4.467 -0.963 -0.000) 4.570 2.978 ( 13.537 2.756 -0.000) 13.815 3.180 ( 7.915 -4.933 -0.000) 9.326 4.147 ( -11.074 2.909 0.000) 11.449 5.116 ( 5.872 -0.012 -0.000) 5.872 5.140 ( 15.347 0.479 -0.000) 15.355 8.463 ( -5.909 -0.775 0.000) 5.960 9.389 ( 1.325 4.734 -0.000) 4.916 9.495 ( -1.296 -1.370 0.000) 1.886 10.333 ( -4.260 1.580 0.000) 4.543======================= Grid point 141 (112/180) =======================q-point: ( 0.57 -0.57 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 297Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.778 ( -2.387 0.339 0.000) 2.411 1.867 ( 2.586 -1.722 -0.000) 3.106 1.980 ( -2.132 1.392 0.000) 2.546 2.564 ( -2.452 -1.198 0.000) 2.729 2.623 ( 0.980 3.129 -0.000) 3.279 2.979 ( -1.537 1.053 0.000) 1.863 3.059 ( -8.927 0.267 0.000) 8.931 3.166 ( -9.944 -3.227 0.000) 10.454 4.037 ( 11.053 2.839 -0.000) 11.412 5.088 ( -7.201 -0.534 0.000) 7.221 5.137 ( -14.514 0.825 0.000) 14.537 8.483 ( 5.723 -1.601 -0.000) 5.943 9.264 ( -2.584 5.556 -0.000) 6.128 9.511 ( 0.747 -1.402 0.000) 1.588 10.299 ( 4.800 2.089 -0.000) 5.235======================= Grid point 142 (113/180) =======================q-point: ( 0.43 -0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 297Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.639 ( -6.656 7.690 -0.000) 10.170 1.728 ( -14.900 2.138 0.000) 15.053 1.826 ( -0.121 -3.589 0.000) 3.591 2.200 ( -9.481 4.823 0.000) 10.637 2.454 ( -7.038 -2.132 0.000) 7.354 2.757 ( -3.519 1.701 0.000) 3.909 2.838 ( 2.231 1.048 -0.000) 2.465 2.875 ( -9.897 -2.989 0.000) 10.338 4.112 ( -34.289 0.893 0.000) 34.300 4.637 ( -10.740 -2.832 0.000) 11.107 4.703 ( 15.257 1.053 -0.000) 15.293 8.798 ( 6.679 -1.037 -0.000) 6.759 9.117 ( 0.400 2.241 -0.000) 2.276 9.565 ( 0.617 -0.624 -0.000) 0.878 10.491 ( 3.956 -0.128 -0.000) 3.958======================= Grid point 143 (114/180) =======================q-point: ( 0.29 -0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 297Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.114 ( -6.479 15.193 -0.000) 16.517 1.187 ( 0.187 11.230 -0.000) 11.232 1.925 ( -2.785 -4.147 0.000) 4.995 1.964 ( -7.586 1.266 0.000) 7.691 2.102 ( -7.780 -1.181 0.000) 7.869 2.356 ( -11.168 0.759 0.000) 11.194 2.620 ( -30.835 -1.394 0.000) 30.867 2.746 ( 0.994 -1.702 0.000) 1.971 3.078 ( 5.432 5.697 -0.000) 7.872 4.107 ( -12.178 -1.135 0.000) 12.230 5.377 ( 13.173 -0.860 -0.000) 13.201 8.997 ( 3.858 0.478 -0.000) 3.888 9.196 ( 2.351 -1.627 -0.000) 2.859 9.561 ( -2.196 -2.084 0.000) 3.027 10.540 ( -1.579 -0.519 0.000) 1.662======================= Grid point 144 (115/180) =======================q-point: ( 0.14 -0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.648 ( -0.000 16.865 -0.000) 16.865 0.833 ( -0.000 19.361 -0.000) 19.361 1.167 ( -0.000 24.979 -0.000) 24.979 1.775 ( 0.000 -1.013 0.000) 1.013 2.037 ( 0.000 -7.337 0.000) 7.337 2.043 ( 0.000 -0.189 0.000) 0.189 2.534 ( 0.000 -8.785 0.000) 8.785 2.817 ( 0.000 -1.830 0.000) 1.830 3.161 ( -0.000 4.183 -0.000) 4.183 3.853 ( -0.000 0.643 -0.000) 0.643 5.668 ( 0.000 -1.081 0.000) 1.081 9.095 ( -0.000 0.361 -0.000) 0.361 9.269 ( 0.000 -0.953 0.000) 0.953 9.503 ( 0.000 -1.388 0.000) 1.388 10.491 ( 0.000 -0.722 0.000) 0.722======================= Grid point 146 (116/180) =======================q-point: (-0.14 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.059 ( 18.297 -0.000 -0.000) 18.297 1.685 ( 4.087 -0.000 -0.000) 4.087 1.952 ( 25.684 -0.000 -0.000) 25.684 2.124 ( -2.477 0.000 0.000) 2.477 2.561 ( 10.729 -0.000 -0.000) 10.729 2.684 ( -2.801 0.000 0.000) 2.801 2.711 ( 9.899 -0.000 -0.000) 9.899 2.790 ( 2.965 -0.000 -0.000) 2.965 4.096 ( 34.219 -0.000 -0.000) 34.219 4.669 ( 15.342 -0.000 -0.000) 15.342 4.788 ( -18.018 0.000 0.000) 18.018 8.738 ( -6.437 0.000 0.000) 6.437 9.478 ( -2.232 0.000 0.000) 2.232 9.489 ( 0.036 -0.000 -0.000) 0.036 10.529 ( -3.270 0.000 0.000) 3.270======================= Grid point 147 (117/180) =======================q-point: (-0.15 0.35 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.703 ( 3.039 -0.000 -1.350) 3.325 1.900 ( -2.952 0.000 1.313) 3.231 2.024 ( 4.860 0.000 5.450) 7.303 2.565 ( -5.698 0.000 -3.881) 6.895 2.597 ( 4.789 -0.000 -3.707) 6.056 2.944 ( 2.701 -0.000 0.444) 2.737 3.114 ( -0.785 0.000 0.277) 0.832 3.254 ( 1.043 -0.000 -0.085) 1.047 4.068 ( -1.532 0.000 1.824) 2.382 5.165 ( -0.820 0.000 0.011) 0.820 5.303 ( 0.273 -0.000 -0.009) 0.273 8.391 ( -0.148 0.000 0.001) 0.148 9.444 ( -0.762 0.000 -0.088) 0.767 9.465 ( 0.001 -0.000 -0.007) 0.007 10.308 ( 0.158 -0.000 -0.080) 0.177======================= Grid point 148 (118/180) =======================q-point: (-0.29 -0.51 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.734 ( -1.297 -0.514 -0.595) 1.517 1.927 ( 0.483 1.969 0.521) 2.093 1.967 ( -3.179 0.515 2.655) 4.174 2.417 ( -1.830 -0.690 -6.523) 6.810 2.652 ( -17.445 2.994 -0.115) 17.700 2.774 ( -4.055 -1.599 -0.711) 4.416 2.892 ( -6.153 -1.269 -2.444) 6.742 2.961 ( -6.802 -0.777 1.627) 7.037 4.397 ( 16.960 1.792 1.851) 17.155 4.737 ( -26.690 0.429 -0.211) 26.695 4.872 ( -13.511 -0.966 0.725) 13.565 8.596 ( 7.658 -0.992 0.098) 7.722 9.333 ( -1.291 5.136 0.295) 5.304 9.507 ( 1.167 -1.528 0.085) 1.925 10.427 ( 4.471 0.860 0.043) 4.553======================= Grid point 149 (119/180) =======================q-point: (-0.44 -0.36 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.427 ( -15.020 0.775 -2.624) 15.267 1.721 ( -1.869 5.658 0.488) 5.979 1.784 ( -0.315 -1.814 2.424) 3.044 2.197 ( -2.426 4.806 -2.726) 6.034 2.232 ( -9.888 0.716 -1.032) 9.967 2.539 ( -12.757 -4.144 -1.120) 13.460 2.657 ( -2.384 -0.890 -3.589) 4.399 2.959 ( -1.461 -0.204 2.920) 3.271 3.465 ( -28.541 1.688 -1.530) 28.632 4.271 ( -16.659 -4.153 1.482) 17.233 5.096 ( 17.236 1.419 1.186) 17.335 8.881 ( 4.955 -1.700 -0.029) 5.239 9.216 ( 1.115 4.954 0.280) 5.086 9.548 ( -1.246 -0.964 0.247) 1.595 10.528 ( 0.532 -0.431 0.201) 0.713======================= Grid point 150 (120/180) =======================q-point: ( 0.42 -0.22 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.297 ( 2.087 10.894 -3.931) 11.769 1.587 ( 5.270 -0.179 4.442) 6.895 1.619 ( -18.963 3.647 -2.046) 19.419 1.838 ( -10.596 0.202 3.555) 11.178 1.914 ( -11.718 -5.079 -0.543) 12.783 1.995 ( 0.244 -2.816 1.982) 3.452 2.356 ( -3.303 5.506 -7.602) 9.951 2.752 ( -0.307 -3.016 3.404) 4.558 3.238 ( 2.858 4.659 -2.824) 6.152 3.900 ( -5.766 -4.085 2.935) 7.652 5.576 ( 7.011 0.403 0.784) 7.067 9.062 ( 3.114 -0.524 -0.062) 3.158 9.237 ( 1.776 0.560 0.019) 1.863 9.448 ( -3.884 -2.170 -0.229) 4.455 10.495 ( -1.605 0.092 -0.138) 1.614======================= Grid point 155 (121/180) =======================q-point: (-0.16 -0.44 0.16)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 284Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.699 ( -2.787 0.000 -0.321) 2.805 1.791 ( -7.200 -0.000 -9.562) 11.969 1.885 ( -16.095 0.000 0.821) 16.116 2.311 ( -4.248 -0.000 -3.607) 5.573 2.315 ( 0.820 -0.000 0.627) 1.033 2.609 ( -12.024 0.000 -0.942) 12.060 2.701 ( -9.715 0.000 -0.774) 9.745 2.954 ( 3.166 -0.000 0.371) 3.188 4.116 ( -34.246 0.000 -0.719) 34.254 4.578 ( -17.388 0.000 2.139) 17.519 4.809 ( 18.513 -0.000 1.116) 18.546 8.730 ( 6.421 -0.000 0.196) 6.424 9.415 ( 0.859 0.000 1.228) 1.499 9.491 ( 0.019 -0.000 -0.050) 0.053 10.505 ( 2.338 -0.000 0.454) 2.382======================= Grid point 156 (122/180) =======================q-point: (-0.30 -0.30 0.16)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 491Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.059 ( -8.708 -3.256 -8.244) 12.426 1.618 ( -6.067 -0.654 -13.349) 14.677 1.833 ( 1.866 -1.753 3.971) 4.725 1.971 ( -18.162 -3.218 -0.823) 18.463 2.053 ( -12.967 -0.175 1.031) 13.009 2.295 ( -2.832 7.403 -7.485) 10.901 2.609 ( -5.593 2.018 5.336) 7.989 2.662 ( -14.418 -5.769 -1.560) 15.608 3.285 ( 4.739 2.901 -3.259) 6.441 3.936 ( -13.716 -3.944 4.164) 14.867 5.470 ( 14.464 1.919 1.696) 14.689 8.942 ( 4.409 -1.124 0.145) 4.553 9.327 ( -1.488 4.604 0.637) 4.881 9.482 ( -3.731 -2.396 1.554) 4.698 10.521 ( -0.792 -0.104 0.300) 0.853======================= Grid point 157 (123/180) =======================q-point: (-0.44 -0.16 0.16)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 263Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.095 ( 0.000 -12.554 -6.266) 14.030 1.227 ( -0.000 -6.547 -11.029) 12.825 1.735 ( 0.000 -0.581 1.226) 1.357 1.761 ( -0.000 -0.130 -1.318) 1.324 1.921 ( -0.000 7.322 3.008) 7.916 2.017 ( 0.000 -4.486 4.125) 6.094 2.191 ( -0.000 3.698 -11.175) 11.771 2.807 ( 0.000 -0.746 5.433) 5.483 3.310 ( -0.000 6.624 -3.050) 7.292 3.821 ( 0.000 -6.025 3.890) 7.172 5.716 ( -0.000 3.902 1.938) 4.357 9.090 ( 0.000 -0.472 0.103) 0.483 9.272 ( -0.000 1.020 -0.064) 1.022 9.349 ( 0.000 -3.230 1.223) 3.454 10.487 ( -0.000 0.919 -0.262) 0.956======================= Grid point 163 (124/180) =======================q-point: (-0.16 -0.24 0.16)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.664 ( -4.008 -0.000 -13.222) 13.816 0.986 ( -28.144 0.000 -10.188) 29.932 1.343 ( -9.722 -0.000 -23.402) 25.341 1.854 ( -8.880 0.000 1.296) 8.974 1.935 ( 0.561 0.000 4.566) 4.600 2.268 ( -12.315 0.000 2.926) 12.658 2.346 ( 1.748 -0.000 -7.197) 7.406 2.717 ( 1.240 0.000 7.049) 7.157 3.400 ( 11.115 -0.000 -5.453) 12.381 3.786 ( -6.970 0.000 5.132) 8.656 5.799 ( 13.952 -0.000 0.466) 13.960 9.022 ( 4.504 -0.000 0.137) 4.507 9.312 ( -5.265 0.000 -0.054) 5.265 9.407 ( -7.188 0.000 4.096) 8.273 10.513 ( -0.363 0.000 0.033) 0.365======================= Grid point 166 (125/180) =======================q-point: (-0.59 0.19 0.16)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.803 ( 3.701 0.574 -0.796) 3.829 1.842 ( 2.472 -3.686 -2.267) 4.984 1.937 ( 4.083 1.115 -2.204) 4.772 2.317 ( -0.365 0.307 3.893) 3.923 2.512 ( 21.048 0.527 0.472) 21.059 2.799 ( 3.098 -0.276 -2.473) 3.974 2.838 ( 1.036 -0.845 1.431) 1.958 3.099 ( 9.460 -0.584 0.642) 9.499 4.370 ( -16.988 1.046 -0.843) 17.041 4.711 ( 26.668 0.080 -0.092) 26.668 4.928 ( 11.336 0.072 0.299) 11.341 8.655 ( -7.648 -0.964 -0.021) 7.708 9.136 ( 1.619 2.973 0.132) 3.388 9.550 ( -0.975 -0.212 0.161) 1.011 10.387 ( -6.428 0.583 0.014) 6.454======================= Grid point 167 (126/180) =======================q-point: ( 0.26 -0.66 0.16)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.827 ( 0.699 -0.388 -0.778) 1.116 1.852 ( -0.520 1.696 1.103) 2.089 2.138 ( -0.762 -0.651 -8.051) 8.113 2.320 ( 0.222 -0.907 9.117) 9.165 2.639 ( 0.059 0.456 -0.553) 0.719 2.973 ( -0.227 0.221 0.151) 0.350 3.127 ( -0.775 0.210 0.135) 0.814 3.265 ( 0.741 -0.006 0.907) 1.171 3.991 ( 0.120 -1.092 -1.987) 2.271 5.162 ( 0.074 -0.042 0.076) 0.114 5.266 ( -0.019 -0.385 0.010) 0.386 8.458 ( 0.001 1.043 -0.131) 1.051 9.206 ( 0.049 -2.801 0.027) 2.801 9.529 ( 0.038 0.764 0.070) 0.769 10.205 ( -0.029 -1.155 -0.002) 1.155======================= Grid point 175 (127/180) =======================q-point: ( 0.39 -0.39 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.416 ( -12.336 3.054 0.000) 12.709 1.512 ( -5.990 11.533 -0.000) 12.996 1.835 ( 0.676 -4.799 0.000) 4.847 2.102 ( -3.007 5.042 -0.000) 5.870 2.274 ( -10.603 -1.507 0.000) 10.709 2.615 ( -13.651 -1.936 0.000) 13.787 2.720 ( -0.762 -0.200 0.000) 0.788 2.924 ( 0.765 -0.588 -0.000) 0.965 3.429 ( -31.778 3.292 0.000) 31.948 4.336 ( -15.623 -3.329 0.000) 15.974 5.066 ( 17.543 0.363 -0.000) 17.546 8.910 ( 4.846 -0.966 -0.000) 4.941 9.143 ( 2.094 1.801 -0.000) 2.762 9.564 ( -0.917 -0.908 0.000) 1.291 10.537 ( 0.818 -0.576 -0.000) 1.000======================= Grid point 176 (128/180) =======================q-point: ( 0.25 -0.25 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.018 ( -3.206 16.760 -0.000) 17.064 1.243 ( 1.091 17.022 -0.000) 17.057 1.682 ( -15.646 6.661 0.000) 17.005 1.818 ( -6.133 -1.831 0.000) 6.400 2.031 ( -0.924 -2.048 0.000) 2.247 2.045 ( -16.183 -8.144 0.000) 18.116 2.376 ( 0.863 0.293 -0.000) 0.912 2.760 ( 0.440 -2.828 0.000) 2.862 3.184 ( 4.595 4.389 -0.000) 6.355 3.919 ( -6.621 -1.064 0.000) 6.706 5.577 ( 7.028 -0.897 -0.000) 7.085 9.066 ( 3.021 0.200 -0.000) 3.028 9.236 ( 1.614 -0.529 -0.000) 1.698 9.505 ( -3.173 -2.710 0.000) 4.173 10.501 ( -1.932 -0.401 0.000) 1.973======================= Grid point 179 (129/180) =======================q-point: (-0.18 0.18 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.426 ( 18.633 -0.000 -0.000) 18.633 1.660 ( -1.529 0.000 0.000) 1.529 2.059 ( -4.002 0.000 0.000) 4.002 2.560 ( 30.165 -0.000 -0.000) 30.165 2.630 ( -2.225 0.000 0.000) 2.225 2.725 ( -1.784 0.000 0.000) 1.784 2.741 ( 7.196 -0.000 -0.000) 7.196 2.965 ( 8.523 -0.000 -0.000) 8.523 4.448 ( -16.125 0.000 0.000) 16.125 4.715 ( 27.661 -0.000 -0.000) 27.661 4.939 ( 11.754 -0.000 -0.000) 11.754 8.596 ( -7.722 0.000 0.000) 7.722 9.451 ( -0.530 0.000 0.000) 0.530 9.481 ( -0.654 0.000 0.000) 0.654 10.445 ( -5.038 0.000 0.000) 5.038======================= Grid point 180 (130/180) =======================q-point: (-0.32 0.32 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.749 ( 3.709 -2.794 -0.000) 4.644 1.866 ( -4.099 1.536 0.000) 4.378 1.968 ( 5.305 0.027 -0.000) 5.305 2.583 ( -1.289 -0.713 0.000) 1.474 2.656 ( -0.069 1.592 -0.000) 1.593 2.943 ( 4.118 -0.688 -0.000) 4.175 3.100 ( 0.801 0.435 -0.000) 0.912 3.279 ( -0.540 -1.852 0.000) 1.929 4.014 ( -1.882 3.071 -0.000) 3.601 5.165 ( -0.925 -0.051 0.000) 0.926 5.296 ( 0.293 0.679 -0.000) 0.739 8.399 ( -0.146 -0.840 0.000) 0.852 9.401 ( -0.593 4.133 -0.000) 4.175 9.477 ( -0.298 -1.146 0.000) 1.184 10.290 ( 0.208 1.831 -0.000) 1.843======================= Grid point 181 (131/180) =======================q-point: ( 0.54 -0.54 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.742 ( -1.259 -0.460 0.000) 1.340 1.902 ( -0.010 1.182 -0.000) 1.182 1.904 ( -4.996 2.140 0.000) 5.435 2.510 ( -3.164 -1.379 0.000) 3.452 2.566 ( -12.184 4.516 0.000) 12.994 2.824 ( -5.654 -0.555 0.000) 5.681 2.903 ( -5.695 2.113 0.000) 6.074 2.996 ( -9.037 -4.644 0.000) 10.160 4.335 ( 18.091 1.935 -0.000) 18.194 4.728 ( -26.519 0.639 0.000) 26.526 4.890 ( -12.723 -1.392 0.000) 12.799 8.623 ( 7.782 -1.658 -0.000) 7.957 9.218 ( -1.788 5.675 -0.000) 5.950 9.531 ( 1.157 -1.069 -0.000) 1.575 10.405 ( 5.341 1.140 -0.000) 5.461======================= Grid point 182 (132/180) =======================q-point: (-0.47 -0.33 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 491Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.271 ( -0.803 -2.775 -5.361) 6.090 1.693 ( -1.215 8.564 -0.233) 8.653 1.785 ( -0.380 -2.342 3.268) 4.039 2.013 ( -11.146 -2.516 -1.430) 11.515 2.087 ( -11.226 -0.794 -0.782) 11.282 2.270 ( -17.118 4.082 0.887) 17.620 2.550 ( -10.069 0.615 -5.691) 11.582 2.755 ( -6.865 -2.152 2.289) 7.550 3.265 ( 2.612 4.185 -1.981) 5.317 3.973 ( -13.009 -6.000 2.389) 14.524 5.397 ( 13.109 1.422 1.408) 13.261 8.968 ( 4.151 -1.510 -0.035) 4.418 9.239 ( 1.065 3.335 0.208) 3.507 9.498 ( -3.870 -1.364 0.389) 4.122 10.521 ( -0.957 -0.297 0.082) 1.006======================= Grid point 183 (133/180) =======================q-point: ( 0.39 -0.19 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 263Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.320 ( -0.000 13.228 -1.849) 13.356 1.356 ( -0.000 -0.863 -2.221) 2.383 1.716 ( 0.000 -2.559 2.379) 3.494 1.740 ( 0.000 -1.054 1.638) 1.948 1.745 ( -0.000 1.038 0.217) 1.060 2.005 ( 0.000 -2.836 3.644) 4.618 2.331 ( -0.000 5.535 -8.036) 9.758 2.749 ( 0.000 -3.611 3.494) 5.025 3.267 ( -0.000 4.557 -3.445) 5.713 3.845 ( 0.000 -4.062 3.670) 5.475 5.646 ( 0.000 0.428 0.833) 0.936 9.098 ( 0.000 -0.359 0.028) 0.360 9.256 ( -0.000 0.572 -0.016) 0.572 9.402 ( 0.000 -2.953 -0.355) 2.975 10.478 ( -0.000 0.435 -0.198) 0.478======================= Grid point 187 (134/180) =======================q-point: (-0.19 -0.61 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 284Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.746 ( 0.372 -0.000 -3.094) 3.117 1.886 ( 2.333 0.000 3.065) 3.852 2.040 ( -2.479 0.000 4.382) 5.034 2.464 ( -4.069 -0.000 -6.821) 7.942 2.687 ( 4.010 -0.000 0.149) 4.012 2.966 ( -1.347 -0.000 -2.351) 2.710 3.060 ( -4.366 0.000 0.929) 4.463 3.101 ( -15.820 0.000 -0.574) 15.830 4.147 ( 9.536 -0.000 2.304) 9.811 5.079 ( -7.870 0.000 0.383) 7.879 5.157 ( -14.827 0.000 -0.133) 14.827 8.449 ( 5.658 -0.000 0.064) 5.658 9.418 ( -1.546 0.000 0.213) 1.561 9.470 ( 0.479 -0.000 -0.010) 0.479 10.352 ( 3.846 -0.000 -0.089) 3.847======================= Grid point 188 (135/180) =======================q-point: (-0.33 -0.47 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 491Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.709 ( -2.212 -0.518 -0.249) 2.286 1.845 ( -13.311 2.242 0.415) 13.505 1.868 ( -4.349 1.519 0.093) 4.608 2.335 ( -6.612 2.442 -3.183) 7.734 2.377 ( -3.266 -0.008 -2.600) 4.175 2.666 ( -10.212 -3.562 -1.533) 10.923 2.749 ( -7.821 -0.599 -2.684) 8.290 2.919 ( 2.791 0.401 2.659) 3.876 4.129 ( -33.860 0.222 -0.649) 33.867 4.555 ( -16.928 -1.367 1.262) 17.030 4.768 ( 18.146 0.974 1.519) 18.235 8.738 ( 6.509 -1.143 0.095) 6.610 9.321 ( -0.005 5.725 0.419) 5.741 9.525 ( 0.521 -1.916 0.150) 1.991 10.496 ( 2.424 0.162 0.225) 2.439======================= Grid point 189 (136/180) =======================q-point: (-0.34 -0.26 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.983 ( -1.451 -6.168 -11.096) 12.778 1.260 ( -26.139 -8.139 -8.024) 28.528 1.770 ( -2.394 -0.602 -9.551) 9.865 1.815 ( -5.699 0.739 -0.214) 5.751 1.896 ( -0.400 -4.703 4.770) 6.711 2.159 ( -10.464 5.768 0.345) 11.953 2.361 ( -4.093 7.592 -4.765) 9.853 2.713 ( 3.410 -5.743 2.227) 7.040 3.400 ( 5.011 5.494 -2.231) 7.763 3.739 ( -5.854 -5.838 5.199) 9.766 5.707 ( 9.200 3.248 3.229) 10.277 9.028 ( 4.274 -0.850 0.162) 4.360 9.287 ( -2.071 1.692 0.033) 2.674 9.384 ( -5.902 -2.118 1.646) 6.483 10.509 ( -0.348 0.479 -0.129) 0.605======================= Grid point 195 (137/180) =======================q-point: (-0.19 -0.41 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.361 ( -22.355 0.000 -4.256) 22.756 1.686 ( -3.605 -0.000 -13.621) 14.090 1.782 ( 1.189 0.000 3.018) 3.244 2.261 ( -8.998 0.000 2.973) 9.476 2.337 ( -15.731 0.000 -0.390) 15.736 2.351 ( 4.507 -0.000 -4.564) 6.414 2.532 ( -4.278 0.000 -3.166) 5.322 3.002 ( -2.341 0.000 1.260) 2.658 3.460 ( -27.631 0.000 -1.603) 27.678 4.223 ( -18.151 0.000 3.299) 18.449 5.168 ( 17.666 -0.000 1.178) 17.705 8.840 ( 4.910 -0.000 0.192) 4.914 9.432 ( 0.595 0.000 1.895) 1.986 9.474 ( -1.958 0.000 -0.069) 1.960 10.528 ( 0.121 0.000 0.604) 0.616======================= Grid point 196 (138/180) =======================q-point: (-0.20 -0.20 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.530 ( -0.000 -0.000 -12.092) 12.092 0.635 ( -0.000 -0.000 -14.752) 14.752 1.291 ( -0.000 -0.000 -28.470) 28.470 1.760 ( 0.000 0.000 1.639) 1.639 1.938 ( 0.000 0.000 4.255) 4.255 2.135 ( 0.000 0.000 2.432) 2.432 2.365 ( -0.000 -0.000 -7.033) 7.033 2.735 ( 0.000 0.000 7.159) 7.159 3.544 ( -0.000 -0.000 -0.859) 0.859 3.718 ( 0.000 0.000 5.453) 5.453 5.972 ( 0.000 0.000 5.046) 5.046 9.082 ( 0.000 0.000 0.151) 0.151 9.242 ( -0.000 -0.000 -0.069) 0.069 9.296 ( -0.000 -0.000 -0.096) 0.096 10.512 ( -0.000 -0.000 -0.142) 0.142======================= Grid point 199 (139/180) =======================q-point: (-0.63 0.23 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 491Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.833 ( 0.365 1.129 0.403) 1.253 1.851 ( -0.423 -2.090 0.012) 2.132 2.065 ( 6.512 -0.668 -7.188) 9.722 2.305 ( 0.295 0.838 7.350) 7.403 2.687 ( -3.042 0.136 -1.055) 3.223 2.925 ( 5.854 -0.766 -0.528) 5.927 2.958 ( 12.781 -0.139 0.607) 12.797 3.241 ( 4.408 -0.234 0.916) 4.508 4.094 ( -10.274 1.245 -1.431) 10.447 5.102 ( 6.354 0.129 0.207) 6.359 5.121 ( 14.312 0.261 -0.034) 14.314 8.518 ( -5.630 -1.015 -0.099) 5.722 9.179 ( 2.325 2.907 0.103) 3.724 9.535 ( -0.581 -0.542 0.126) 0.804 10.264 ( -5.415 0.932 -0.031) 5.495======================= Grid point 212 (140/180) =======================q-point: (-0.21 0.21 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.659 ( 1.551 -0.000 -0.000) 1.551 1.763 ( 14.766 -0.000 -0.000) 14.766 1.973 ( -4.594 0.000 0.000) 4.594 2.597 ( -1.181 0.000 0.000) 1.181 2.690 ( -1.544 0.000 0.000) 1.544 2.851 ( 4.376 -0.000 -0.000) 4.376 3.053 ( 18.757 -0.000 -0.000) 18.757 3.085 ( 3.711 -0.000 -0.000) 3.711 4.178 ( -10.809 0.000 0.000) 10.809 5.115 ( 5.934 -0.000 -0.000) 5.934 5.145 ( 15.504 -0.000 -0.000) 15.504 8.455 ( -5.923 0.000 0.000) 5.923 9.450 ( 0.173 -0.000 -0.000) 0.173 9.469 ( -0.457 0.000 0.000) 0.457 10.350 ( -4.014 0.000 0.000) 4.014======================= Grid point 213 (141/180) =======================q-point: (-0.36 -0.64 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 297Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.793 ( -3.269 0.948 0.000) 3.403 1.838 ( 5.130 -1.015 -0.000) 5.230 1.994 ( -1.831 0.157 0.000) 1.837 2.544 ( -2.516 -0.733 0.000) 2.620 2.671 ( 1.473 1.491 -0.000) 2.096 2.995 ( 0.137 0.542 -0.000) 0.559 3.052 ( -5.741 -0.655 0.000) 5.778 3.120 ( -14.597 -1.365 0.000) 14.660 4.093 ( 9.988 2.443 -0.000) 10.283 5.079 ( -7.820 -0.376 0.000) 7.829 5.152 ( -14.678 0.640 0.000) 14.692 8.458 ( 5.668 -0.901 -0.000) 5.739 9.368 ( -2.280 4.328 -0.000) 4.892 9.485 ( 0.873 -1.176 0.000) 1.464 10.338 ( 4.100 1.526 -0.000) 4.375======================= Grid point 215 (142/180) =======================q-point: ( 0.50 -0.50 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 297Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.727 ( -0.382 0.089 -0.000) 0.392 1.780 ( -14.390 3.018 0.000) 14.703 1.807 ( -4.349 2.692 -0.000) 5.115 2.291 ( -8.410 4.275 0.000) 9.434 2.422 ( -6.494 -1.089 -0.000) 6.585 2.787 ( -5.207 1.288 0.000) 5.364 2.789 ( -11.251 -5.230 -0.000) 12.407 2.856 ( 4.091 0.628 0.000) 4.139 4.127 ( -33.716 0.635 0.000) 33.722 4.582 ( -13.586 -2.530 0.000) 13.820 4.727 ( 16.504 1.309 -0.000) 16.556 8.768 ( 6.674 -1.749 0.000) 6.899 9.200 ( -0.010 5.588 -0.000) 5.588 9.551 ( 0.629 -0.914 0.000) 1.110 10.491 ( 3.151 0.127 -0.000) 3.153======================= Grid point 216 (143/180) =======================q-point: ( 0.36 -0.36 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 297Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.338 ( 4.253 3.278 -0.000) 5.370 1.411 ( -4.205 14.542 -0.000) 15.137 1.839 ( -0.825 -4.446 0.000) 4.522 2.013 ( -7.660 4.702 0.000) 8.988 2.073 ( -8.806 -1.790 0.000) 8.986 2.304 ( -21.189 -5.034 0.000) 21.778 2.636 ( -20.039 2.115 0.000) 20.150 2.711 ( -0.325 -1.606 0.000) 1.638 3.192 ( 3.002 5.470 -0.000) 6.240 4.054 ( -12.469 -4.187 0.000) 13.154 5.369 ( 13.058 0.135 -0.000) 13.059 8.994 ( 3.824 -0.804 -0.000) 3.908 9.191 ( 2.598 1.131 -0.000) 2.833 9.524 ( -3.115 -1.598 0.000) 3.501 10.529 ( -1.356 -0.506 0.000) 1.448======================= Grid point 217 (144/180) =======================q-point: ( 0.21 -0.21 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 159Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.988 ( -0.000 17.342 -0.000) 17.342 1.183 ( -0.000 15.323 -0.000) 15.323 1.571 ( -0.000 14.600 -0.000) 14.600 1.750 ( 0.000 -1.406 0.000) 1.406 1.870 ( 0.000 -8.958 0.000) 8.958 2.025 ( 0.000 -1.875 0.000) 1.875 2.402 ( 0.000 -3.572 0.000) 3.572 2.764 ( 0.000 -3.290 0.000) 3.290 3.234 ( -0.000 3.507 -0.000) 3.507 3.854 ( 0.000 -0.993 0.000) 0.993 5.646 ( 0.000 -0.918 0.000) 0.918 9.100 ( -0.000 0.117 -0.000) 0.117 9.254 ( 0.000 -0.408 0.000) 0.408 9.465 ( 0.000 -2.426 0.000) 2.426 10.479 ( 0.000 -0.323 0.000) 0.323======================= Grid point 221 (145/180) =======================q-point: (-0.22 -0.58 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.729 ( -1.285 -0.000 -1.318) 1.841 1.960 ( -4.813 0.000 2.263) 5.318 1.961 ( 3.333 -0.000 1.503) 3.656 2.409 ( -1.912 -0.000 -6.735) 7.001 2.693 ( -23.419 0.000 -1.306) 23.455 2.746 ( 1.016 0.000 1.277) 1.631 2.875 ( -6.989 0.000 -2.496) 7.421 2.958 ( -5.562 0.000 0.755) 5.613 4.417 ( 16.830 -0.000 1.809) 16.927 4.742 ( -26.782 0.000 -0.224) 26.783 4.862 ( -14.038 0.000 0.812) 14.061 8.586 ( 7.583 -0.000 0.107) 7.584 9.395 ( -0.618 0.000 0.434) 0.755 9.482 ( 0.719 -0.000 -0.021) 0.719 10.436 ( 4.082 -0.000 0.057) 4.082======================= Grid point 222 (146/180) =======================q-point: (-0.36 -0.44 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.438 ( -17.756 0.496 -3.398) 18.085 1.732 ( -0.129 -1.182 2.600) 2.859 1.830 ( -0.360 2.960 -2.307) 3.770 2.225 ( -9.972 0.710 -1.210) 10.070 2.308 ( -6.552 3.623 -1.041) 7.559 2.460 ( -6.124 -3.173 -1.661) 7.095 2.639 ( -2.913 -0.836 -4.878) 5.743 2.956 ( -3.723 -0.114 3.009) 4.789 3.488 ( -26.237 0.651 -1.616) 26.295 4.197 ( -18.517 -3.000 1.974) 18.862 5.123 ( 17.166 1.100 1.567) 17.273 8.849 ( 4.955 -1.258 0.081) 5.113 9.324 ( 0.098 5.569 0.521) 5.594 9.518 ( -1.494 -2.262 0.307) 2.729 10.521 ( 0.295 -0.253 0.279) 0.479======================= Grid point 223 (147/180) =======================q-point: (-0.51 -0.29 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.322 ( 2.145 -7.403 -7.695) 10.891 1.547 ( -18.693 -2.739 -6.180) 19.878 1.726 ( -2.226 5.601 3.687) 7.065 1.786 ( -6.418 -1.953 2.600) 7.195 1.915 ( -2.203 -4.924 3.331) 6.340 1.976 ( -10.274 8.075 2.688) 13.342 2.450 ( -1.444 3.828 -10.026) 10.829 2.719 ( -0.074 -0.625 2.921) 2.988 3.338 ( 3.154 5.172 -2.412) 6.520 3.783 ( -6.103 -7.328 3.827) 10.276 5.599 ( 7.191 1.709 1.838) 7.616 9.046 ( 3.595 -1.014 0.017) 3.735 9.256 ( 0.836 1.316 0.013) 1.560 9.405 ( -5.121 -2.160 0.391) 5.571 10.501 ( -0.863 0.477 -0.122) 0.994======================= Grid point 229 (148/180) =======================q-point: (-0.23 -0.37 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 284Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.026 ( -10.704 0.000 -8.636) 13.753 1.609 ( -7.942 -0.000 -14.734) 16.738 1.812 ( 1.425 0.000 4.773) 4.981 1.932 ( -19.515 0.000 -4.122) 19.945 2.053 ( -13.218 0.000 1.545) 13.308 2.439 ( 4.024 -0.000 -6.409) 7.568 2.507 ( -3.829 -0.000 -3.290) 5.048 2.663 ( -19.781 0.000 6.208) 20.733 3.316 ( 5.848 -0.000 -3.136) 6.636 3.893 ( -14.739 0.000 4.788) 15.497 5.491 ( 15.010 -0.000 2.011) 15.144 8.930 ( 4.469 -0.000 0.167) 4.472 9.411 ( -4.335 0.000 -0.069) 4.335 9.422 ( -2.017 0.000 2.546) 3.249 10.520 ( -0.580 0.000 0.301) 0.653======================= Grid point 230 (149/180) =======================q-point: (-0.37 -0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 270Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.862 ( 0.000 -9.734 -8.614) 12.999 1.037 ( 0.000 -10.209 -11.967) 15.730 1.725 ( 0.000 -0.354 1.872) 1.905 1.780 ( -0.000 1.100 -14.508) 14.550 1.904 ( 0.000 -5.741 5.420) 7.895 2.039 ( -0.000 4.183 2.803) 5.035 2.332 ( -0.000 10.205 -7.437) 12.628 2.749 ( 0.000 -5.760 3.115) 6.548 3.446 ( -0.000 6.698 -0.749) 6.740 3.693 ( 0.000 -6.338 5.342) 8.289 5.803 ( -0.000 4.273 4.501) 6.206 9.082 ( 0.000 -0.289 0.135) 0.318 9.280 ( 0.000 -3.258 0.775) 3.349 9.290 ( -0.000 0.731 -0.078) 0.735 10.506 ( -0.000 0.873 -0.268) 0.913======================= Grid point 246 (150/180) =======================q-point: (-0.25 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.720 ( 4.507 -0.000 -0.000) 4.507 1.884 ( -4.398 0.000 0.000) 4.398 1.967 ( 5.555 -0.000 -0.000) 5.555 2.576 ( -1.363 0.000 0.000) 1.363 2.671 ( -0.271 0.000 0.000) 0.271 2.936 ( 4.573 -0.000 -0.000) 4.573 3.110 ( -1.085 0.000 0.000) 1.085 3.255 ( 1.287 -0.000 -0.000) 1.287 4.046 ( -2.017 0.000 0.000) 2.017 5.165 ( -1.014 0.000 0.000) 1.014 5.303 ( 0.337 -0.000 -0.000) 0.337 8.391 ( -0.183 0.000 0.000) 0.183 9.445 ( -0.941 0.000 0.000) 0.941 9.465 ( 0.001 -0.000 -0.000) 0.001 10.309 ( 0.194 -0.000 -0.000) 0.194======================= Grid point 247 (151/180) =======================q-point: (-0.39 -0.61 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.740 ( -2.044 0.249 0.000) 2.060 1.929 ( 2.948 1.317 -0.000) 3.229 1.929 ( -4.024 0.506 0.000) 4.056 2.491 ( -3.002 -0.586 0.000) 3.058 2.647 ( -13.131 3.647 0.000) 13.628 2.789 ( -6.283 -3.015 0.000) 6.969 2.923 ( -8.544 -2.230 0.000) 8.831 2.936 ( -5.631 1.215 0.000) 5.761 4.375 ( 17.527 1.838 -0.000) 17.623 4.739 ( -26.742 0.443 0.000) 26.745 4.865 ( -13.754 -1.056 0.000) 13.795 8.595 ( 7.656 -1.000 -0.000) 7.721 9.330 ( -1.361 5.071 -0.000) 5.251 9.506 ( 1.145 -1.498 0.000) 1.886 10.426 ( 4.373 0.846 -0.000) 4.454======================= Grid point 249 (152/180) =======================q-point: ( 0.46 -0.46 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.457 ( -13.850 1.315 0.000) 13.912 1.712 ( -1.597 7.788 -0.000) 7.950 1.754 ( -0.676 -2.584 0.000) 2.671 2.218 ( -2.520 6.192 -0.000) 6.685 2.249 ( -10.674 -0.917 0.000) 10.714 2.549 ( -12.518 -4.156 0.000) 13.190 2.716 ( -2.232 -0.218 0.000) 2.242 2.915 ( -2.092 -0.310 0.000) 2.115 3.482 ( -27.435 1.925 0.000) 27.502 4.255 ( -17.064 -4.442 0.000) 17.633 5.082 ( 17.209 1.158 -0.000) 17.248 8.881 ( 4.973 -1.772 -0.000) 5.279 9.213 ( 1.117 4.860 -0.000) 4.987 9.546 ( -1.310 -1.065 0.000) 1.689 10.526 ( 0.549 -0.489 -0.000) 0.735======================= Grid point 250 (153/180) =======================q-point: ( 0.32 -0.32 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.351 ( -1.870 16.605 -0.000) 16.710 1.504 ( 9.420 5.752 -0.000) 11.037 1.683 ( -23.256 -2.185 0.000) 23.358 1.778 ( -4.723 -2.130 0.000) 5.182 1.923 ( -11.850 -4.081 0.000) 12.533 1.971 ( -1.783 -4.088 0.000) 4.460 2.448 ( -2.945 6.247 -0.000) 6.907 2.704 ( -0.360 -2.458 0.000) 2.484 3.273 ( 3.664 4.649 -0.000) 5.919 3.864 ( -6.632 -4.649 0.000) 8.099 5.567 ( 6.967 0.022 -0.000) 6.967 9.062 ( 3.041 -0.562 -0.000) 3.093 9.236 ( 1.818 0.566 -0.000) 1.904 9.452 ( -3.780 -2.614 0.000) 4.596 10.497 ( -1.544 0.056 0.000) 1.545======================= Grid point 255 (154/180) =======================q-point: (-0.26 -0.54 0.26)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 284Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.704 ( -1.879 0.000 -0.203) 1.890 1.873 ( -15.664 0.000 0.386) 15.669 1.880 ( -2.807 0.000 -0.649) 2.881 2.366 ( -3.335 -0.000 -3.819) 5.070 2.371 ( -3.966 0.000 -2.142) 4.508 2.625 ( -12.061 0.000 -0.579) 12.075 2.745 ( -7.339 0.000 -3.564) 8.159 2.924 ( 2.735 0.000 2.598) 3.772 4.131 ( -33.909 0.000 -0.675) 33.916 4.541 ( -18.279 0.000 1.372) 18.330 4.778 ( 18.748 -0.000 1.593) 18.816 8.726 ( 6.411 -0.000 0.127) 6.412 9.395 ( 0.442 0.000 0.668) 0.801 9.492 ( 0.042 -0.000 -0.039) 0.057 10.498 ( 2.099 -0.000 0.254) 2.114======================= Grid point 256 (155/180) =======================q-point: (-0.40 -0.40 0.26)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 491Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.209 ( -5.072 -2.505 -6.096) 8.317 1.734 ( -0.051 -1.670 3.348) 3.742 1.828 ( -3.428 2.501 -5.622) 7.043 1.972 ( -14.540 -0.347 -0.003) 14.544 2.036 ( -15.329 -2.250 1.043) 15.529 2.413 ( -8.934 8.136 -0.816) 12.111 2.565 ( -8.334 0.836 -3.664) 9.142 2.692 ( -5.801 -4.369 -0.654) 7.292 3.332 ( 4.070 2.466 -1.477) 4.982 3.859 ( -15.124 -4.850 3.046) 16.173 5.425 ( 13.373 1.231 2.182) 13.605 8.939 ( 4.413 -1.199 0.069) 4.573 9.316 ( -1.099 4.193 0.434) 4.357 9.462 ( -4.159 -2.390 0.542) 4.827 10.517 ( -0.423 -0.106 0.100) 0.447======================= Grid point 257 (156/180) =======================q-point: (-0.54 -0.26 0.26)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 270Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.209 ( 0.000 -10.671 -4.520) 11.589 1.438 ( -0.000 -5.465 -9.407) 10.879 1.707 ( 0.000 -1.280 1.349) 1.860 1.730 ( -0.000 8.998 2.892) 9.451 1.867 ( -0.000 7.434 2.037) 7.708 1.907 ( 0.000 -6.449 5.730) 8.627 2.440 ( -0.000 4.624 -10.895) 11.836 2.720 ( 0.000 0.242 3.515) 3.523 3.368 ( -0.000 5.359 -2.898) 6.093 3.727 ( 0.000 -7.428 4.782) 8.834 5.670 ( -0.000 1.913 2.084) 2.828 9.088 ( 0.000 -0.509 0.063) 0.513 9.273 ( -0.000 1.038 -0.036) 1.038 9.336 ( 0.000 -3.538 0.231) 3.545 10.492 ( -0.000 0.957 -0.213) 0.981======================= Grid point 263 (157/180) =======================q-point: (-0.26 -0.34 0.26)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.923 ( -1.301 -0.000 -12.038) 12.108 1.163 ( -31.239 0.000 -7.854) 32.211 1.769 ( -1.217 -0.000 -13.629) 13.684 1.830 ( -8.075 0.000 -1.637) 8.239 1.831 ( 0.541 0.000 5.602) 5.628 2.220 ( -13.570 0.000 2.012) 13.718 2.500 ( 2.137 -0.000 -7.679) 7.971 2.595 ( 1.394 0.000 3.653) 3.910 3.467 ( 7.629 -0.000 -1.662) 7.808 3.668 ( -7.859 0.000 6.188) 10.002 5.743 ( 10.179 -0.000 4.286) 11.045 9.019 ( 4.516 -0.000 0.141) 4.518 9.313 ( -5.271 0.000 -0.054) 5.271 9.353 ( -4.388 0.000 1.608) 4.673 10.514 ( 0.016 -0.000 -0.127) 0.128======================= Grid point 282 (158/180) =======================q-point: ( 0.43 -0.43 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 297Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.332 ( 1.115 -2.632 0.000) 2.859 1.680 ( -1.425 11.953 -0.000) 12.038 1.756 ( 0.217 -3.450 0.000) 3.457 2.033 ( -10.455 -2.114 0.000) 10.667 2.095 ( -11.794 -1.240 0.000) 11.859 2.246 ( -21.862 3.706 0.000) 22.174 2.668 ( -12.288 0.637 0.000) 12.305 2.686 ( -1.028 -0.855 0.000) 1.337 3.286 ( 2.575 3.979 -0.000) 4.739 3.947 ( -13.749 -6.337 0.000) 15.139 5.381 ( 12.905 0.946 -0.000) 12.940 8.969 ( 4.140 -1.579 -0.000) 4.430 9.236 ( 1.145 3.256 -0.000) 3.451 9.495 ( -3.915 -1.544 0.000) 4.208 10.521 ( -0.852 -0.322 0.000) 0.911======================= Grid point 283 (159/180) =======================q-point: ( 0.29 -0.29 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.334 ( -0.000 17.497 -0.000) 17.497 1.381 ( -0.000 1.647 -0.000) 1.647 1.700 ( 0.000 -1.546 0.000) 1.546 1.720 ( 0.000 -1.573 0.000) 1.573 1.744 ( 0.000 -0.578 0.000) 0.578 1.959 ( 0.000 -4.857 0.000) 4.857 2.428 ( -0.000 5.890 -0.000) 5.890 2.700 ( 0.000 -2.743 0.000) 2.743 3.311 ( -0.000 4.446 -0.000) 4.446 3.799 ( 0.000 -4.747 0.000) 4.747 5.636 ( 0.000 -0.002 0.000) 0.002 9.097 ( 0.000 -0.383 0.000) 0.383 9.256 ( -0.000 0.587 -0.000) 0.587 9.407 ( 0.000 -3.426 0.000) 3.426 10.480 ( -0.000 0.427 -0.000) 0.427======================= Grid point 287 (160/180) =======================q-point: (-0.29 -0.71 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.804 ( -3.599 0.000 0.000) 3.599 1.828 ( 6.259 -0.000 -0.000) 6.259 1.994 ( -1.852 0.000 0.000) 1.852 2.537 ( -2.446 0.000 0.000) 2.446 2.684 ( 1.663 -0.000 -0.000) 1.663 3.000 ( 0.770 -0.000 -0.000) 0.770 3.045 ( -5.526 0.000 0.000) 5.526 3.107 ( -15.523 0.000 0.000) 15.523 4.120 ( 9.583 -0.000 -0.000) 9.583 5.075 ( -8.080 0.000 0.000) 8.080 5.159 ( -14.758 0.000 0.000) 14.758 8.449 ( 5.628 -0.000 -0.000) 5.628 9.416 ( -1.682 0.000 0.000) 1.682 9.470 ( 0.483 -0.000 -0.000) 0.483 10.353 ( 3.806 -0.000 -0.000) 3.806======================= Grid point 289 (161/180) =======================q-point: (-0.43 -0.57 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 297Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.712 ( -0.923 -0.640 0.000) 1.123 1.840 ( -15.097 2.654 0.000) 15.328 1.862 ( -2.398 1.864 0.000) 3.038 2.363 ( -5.793 2.818 0.000) 6.442 2.410 ( -5.928 -0.180 0.000) 5.931 2.684 ( -11.404 -4.695 0.000) 12.333 2.807 ( -6.523 0.691 0.000) 6.559 2.866 ( 3.967 0.314 -0.000) 3.979 4.136 ( -33.658 0.267 0.000) 33.659 4.541 ( -17.185 -1.477 0.000) 17.248 4.750 ( 18.258 0.881 -0.000) 18.279 8.737 ( 6.516 -1.178 -0.000) 6.621 9.317 ( -0.072 5.615 -0.000) 5.615 9.524 ( 0.472 -1.868 0.000) 1.927 10.494 ( 2.345 0.133 -0.000) 2.349======================= Grid point 291 (162/180) =======================q-point: (-0.44 -0.36 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 490Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.183 ( -1.284 -4.924 -8.079) 9.548 1.403 ( -25.338 -8.457 -5.800) 27.335 1.732 ( -1.884 -1.394 4.200) 4.810 1.816 ( -6.471 -3.763 2.835) 8.004 1.917 ( 1.712 7.659 -2.465) 8.226 2.118 ( -12.149 5.334 3.040) 13.612 2.526 ( 0.085 4.320 -9.497) 10.434 2.700 ( 1.839 -1.991 0.032) 2.710 3.431 ( 3.915 4.004 -1.204) 5.728 3.634 ( -6.974 -6.860 4.653) 10.833 5.635 ( 7.629 1.641 3.229) 8.446 9.026 ( 4.252 -0.872 0.077) 4.341 9.286 ( -1.583 1.643 0.038) 2.281 9.364 ( -5.370 -2.021 0.531) 5.762 10.512 ( -0.110 0.477 -0.124) 0.505======================= Grid point 297 (163/180) =======================q-point: (-0.29 -0.51 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.444 ( -18.951 0.000 -3.670) 19.303 1.720 ( -0.557 0.000 2.908) 2.961 1.858 ( 0.468 -0.000 -3.746) 3.775 2.235 ( -10.564 0.000 -0.166) 10.565 2.342 ( -16.409 0.000 -0.093) 16.409 2.430 ( 6.059 -0.000 -2.904) 6.719 2.630 ( -3.339 -0.000 -5.826) 6.715 2.955 ( -4.741 0.000 3.118) 5.675 3.494 ( -25.470 0.000 -1.510) 25.514 4.165 ( -19.421 0.000 2.184) 19.543 5.135 ( 17.174 -0.000 1.718) 17.260 8.836 ( 4.925 -0.000 0.125) 4.927 9.403 ( 0.025 0.000 0.989) 0.989 9.475 ( -1.950 0.000 -0.050) 1.951 10.519 ( 0.212 0.000 0.301) 0.368======================= Grid point 298 (164/180) =======================q-point: (-0.30 -0.30 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.757 ( -0.000 -0.000 -9.969) 9.969 0.918 ( -0.000 -0.000 -13.017) 13.017 1.721 ( 0.000 0.000 2.091) 2.091 1.793 ( -0.000 -0.000 -19.743) 19.743 1.836 ( 0.000 0.000 5.698) 5.698 2.081 ( 0.000 0.000 2.705) 2.705 2.521 ( -0.000 -0.000 -8.007) 8.007 2.611 ( 0.000 0.000 3.947) 3.947 3.553 ( 0.000 0.000 0.006) 0.006 3.591 ( 0.000 0.000 6.750) 6.750 5.852 ( 0.000 0.000 6.356) 6.356 9.079 ( 0.000 0.000 0.145) 0.145 9.243 ( -0.000 -0.000 -0.058) 0.058 9.298 ( -0.000 -0.000 -0.082) 0.082 10.516 ( -0.000 -0.000 -0.209) 0.209======================= Grid point 322 (165/180) =======================q-point: (-0.32 -0.68 0.32)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.745 ( -2.486 0.000 0.000) 2.486 1.932 ( -3.598 0.000 0.000) 3.598 1.944 ( 4.350 -0.000 -0.000) 4.350 2.485 ( -2.856 0.000 0.000) 2.856 2.706 ( -22.911 0.000 0.000) 22.911 2.730 ( 2.199 -0.000 -0.000) 2.199 2.904 ( -7.932 0.000 0.000) 7.932 2.949 ( -5.604 0.000 0.000) 5.604 4.396 ( 17.374 -0.000 -0.000) 17.374 4.744 ( -26.866 0.000 0.000) 26.866 4.853 ( -14.296 0.000 0.000) 14.296 8.585 ( 7.566 -0.000 -0.000) 7.566 9.391 ( -0.728 0.000 0.000) 0.728 9.482 ( 0.727 -0.000 -0.000) 0.727 10.435 ( 3.973 -0.000 -0.000) 3.973======================= Grid point 324 (166/180) =======================q-point: (-0.46 -0.54 0.32)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.478 ( -16.704 0.893 0.000) 16.728 1.700 ( -0.486 -1.633 0.000) 1.704 1.846 ( 0.799 4.261 -0.000) 4.336 2.240 ( -11.250 -0.004 0.000) 11.250 2.319 ( -7.459 3.226 0.000) 8.127 2.476 ( -4.469 -2.421 0.000) 5.083 2.712 ( -3.006 -0.148 0.000) 3.009 2.910 ( -4.102 -0.213 0.000) 4.108 3.506 ( -25.362 0.600 0.000) 25.370 4.175 ( -19.006 -3.204 0.000) 19.274 5.104 ( 16.976 0.927 -0.000) 17.001 8.849 ( 4.964 -1.307 -0.000) 5.133 9.319 ( 0.069 5.398 -0.000) 5.398 9.515 ( -1.598 -2.202 0.000) 2.721 10.519 ( 0.334 -0.276 -0.000) 0.433======================= Grid point 326 (167/180) =======================q-point: ( 0.39 -0.39 0.32)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.414 ( 1.671 -8.578 0.000) 8.739 1.644 ( -22.437 -6.735 0.000) 23.426 1.660 ( -0.331 12.535 -0.000) 12.539 1.742 ( -2.236 0.243 0.000) 2.249 1.874 ( -4.863 -5.274 0.000) 7.174 1.948 ( -9.184 6.700 0.000) 11.368 2.577 ( -0.659 6.005 -0.000) 6.041 2.671 ( -0.582 -0.868 0.000) 1.045 3.367 ( 3.895 4.721 -0.000) 6.120 3.737 ( -7.290 -7.878 0.000) 10.733 5.578 ( 6.962 0.946 -0.000) 7.026 9.046 ( 3.551 -1.058 -0.000) 3.705 9.256 ( 0.934 1.313 -0.000) 1.611 9.402 ( -5.044 -2.362 0.000) 5.569 10.503 ( -0.772 0.478 0.000) 0.908======================= Grid point 332 (168/180) =======================q-point: (-0.33 -0.47 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 284Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.184 ( -6.864 -0.000 -6.461) 9.427 1.716 ( -0.050 0.000 4.266) 4.266 1.830 ( -12.917 0.000 -7.732) 15.054 1.981 ( -8.963 0.000 -0.437) 8.974 2.019 ( -13.637 0.000 1.718) 13.745 2.551 ( 5.742 -0.000 -4.238) 7.136 2.557 ( -23.097 0.000 3.751) 23.400 2.611 ( -3.225 -0.000 -5.592) 6.455 3.357 ( 4.950 -0.000 -1.160) 5.084 3.807 ( -16.369 0.000 3.387) 16.716 5.439 ( 13.548 -0.000 2.528) 13.781 8.927 ( 4.496 -0.000 0.109) 4.497 9.385 ( -1.976 0.000 1.147) 2.284 9.412 ( -4.347 0.000 -0.047) 4.347 10.517 ( -0.179 0.000 0.098) 0.204======================= Grid point 333 (169/180) =======================q-point: (-0.47 -0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 263Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.010 ( 0.000 -8.151 -5.576) 9.876 1.257 ( 0.000 -9.198 -9.221) 13.024 1.687 ( 0.000 -0.715 1.662) 1.809 1.775 ( 0.000 -5.624 5.872) 8.130 1.946 ( -0.000 9.344 -2.317) 9.626 1.989 ( -0.000 4.364 1.899) 4.759 2.527 ( -0.000 4.799 -10.182) 11.256 2.721 ( 0.000 -1.193 0.441) 1.272 3.457 ( -0.000 2.641 -0.741) 2.743 3.584 ( 0.000 -5.610 5.184) 7.638 5.712 ( 0.000 1.915 3.859) 4.308 9.080 ( 0.000 -0.305 0.081) 0.315 9.272 ( 0.000 -2.609 0.173) 2.615 9.292 ( -0.000 0.736 -0.042) 0.737 10.511 ( -0.000 0.813 -0.193) 0.836======================= Grid point 358 (170/180) =======================q-point: (-0.36 -0.64 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.706 ( -1.470 0.000 0.000) 1.470 1.869 ( -15.661 0.000 0.000) 15.661 1.879 ( -1.386 0.000 0.000) 1.386 2.394 ( -3.751 0.000 0.000) 3.751 2.409 ( -5.617 0.000 0.000) 5.617 2.631 ( -12.229 0.000 0.000) 12.229 2.814 ( -7.032 0.000 0.000) 7.032 2.869 ( 3.973 -0.000 -0.000) 3.973 4.139 ( -33.730 0.000 0.000) 33.730 4.526 ( -18.639 0.000 0.000) 18.639 4.759 ( 18.892 -0.000 -0.000) 18.892 8.725 ( 6.407 -0.000 -0.000) 6.407 9.388 ( 0.297 -0.000 -0.000) 0.297 9.492 ( 0.051 -0.000 -0.000) 0.051 10.495 ( 2.017 -0.000 -0.000) 2.017======================= Grid point 360 (171/180) =======================q-point: ( 0.50 0.50 -0.64)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 297Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.279 ( -3.405 -2.093 -0.000) 3.997 1.689 ( -0.629 -2.307 -0.000) 2.391 1.885 ( 2.789 7.214 -0.000) 7.735 1.997 ( -12.536 -1.131 0.000) 12.587 2.001 ( -22.757 -5.063 -0.000) 23.313 2.399 ( -15.461 8.494 -0.000) 17.641 2.652 ( -6.389 -2.379 -0.000) 6.817 2.678 ( -0.883 -0.111 0.000) 0.890 3.347 ( 3.656 2.112 -0.000) 4.222 3.826 ( -15.919 -5.148 -0.000) 16.731 5.400 ( 12.880 0.862 -0.000) 12.909 8.939 ( 4.415 -1.244 -0.000) 4.587 9.311 ( -0.959 4.021 -0.000) 4.134 9.457 ( -4.244 -2.346 -0.000) 4.849 10.517 ( -0.288 -0.106 -0.000) 0.307======================= Grid point 362 (172/180) =======================q-point: ( 0.36 -0.36 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 159Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.259 ( 0.000 -10.090 0.000) 10.090 1.570 ( 0.000 -9.865 0.000) 9.865 1.673 ( -0.000 16.221 -0.000) 16.221 1.690 ( 0.000 -1.388 0.000) 1.388 1.836 ( 0.000 -7.076 0.000) 7.076 1.846 ( -0.000 7.390 -0.000) 7.390 2.576 ( -0.000 7.618 -0.000) 7.618 2.665 ( 0.000 -0.787 0.000) 0.787 3.409 ( -0.000 5.155 -0.000) 5.155 3.665 ( 0.000 -8.452 0.000) 8.452 5.647 ( -0.000 0.991 -0.000) 0.991 9.088 ( 0.000 -0.522 0.000) 0.522 9.273 ( -0.000 1.043 -0.000) 1.043 9.334 ( 0.000 -3.683 0.000) 3.683 10.495 ( -0.000 0.958 -0.000) 0.958======================= Grid point 368 (173/180) =======================q-point: (-0.36 -0.44 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.140 ( 0.641 -0.000 -8.853) 8.877 1.302 ( -30.698 0.000 -5.450) 31.179 1.715 ( -0.113 0.000 5.480) 5.481 1.776 ( -9.243 0.000 1.771) 9.411 2.000 ( 2.609 -0.000 -4.875) 5.529 2.172 ( -12.770 0.000 2.873) 13.089 2.611 ( 0.374 -0.000 -4.390) 4.406 2.641 ( 3.198 -0.000 -5.614) 6.461 3.482 ( 5.896 -0.000 -0.120) 5.898 3.551 ( -9.165 0.000 4.839) 10.364 5.653 ( 7.899 -0.000 3.928) 8.821 9.016 ( 4.532 -0.000 0.089) 4.533 9.314 ( -5.285 0.000 -0.033) 5.285 9.332 ( -2.854 0.000 0.570) 2.911 10.517 ( 0.205 -0.000 -0.117) 0.236======================= Grid point 394 (174/180) =======================q-point: ( 0.46 0.54 -0.61)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.276 ( -1.941 -4.375 0.000) 4.786 1.470 ( -24.166 -8.860 0.000) 25.739 1.675 ( -0.687 -2.383 0.000) 2.481 1.784 ( -8.355 -3.101 0.000) 8.912 1.937 ( 2.174 10.026 -0.000) 10.259 2.079 ( -11.362 5.138 0.000) 12.470 2.668 ( -0.259 0.377 -0.000) 0.457 2.671 ( 2.575 3.229 -0.000) 4.130 3.449 ( 4.823 3.148 -0.000) 5.760 3.578 ( -8.856 -7.228 0.000) 11.431 5.599 ( 7.074 0.958 -0.000) 7.138 9.025 ( 4.243 -0.893 -0.000) 4.336 9.285 ( -1.379 1.619 -0.000) 2.127 9.359 ( -5.238 -2.003 0.000) 5.608 10.513 ( -0.030 0.473 -0.000) 0.473======================= Grid point 402 (175/180) =======================q-point: (-0.39 -0.61 0.39)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.488 ( -17.945 0.000 0.000) 17.945 1.684 ( -0.946 0.000 0.000) 0.946 1.887 ( 2.170 -0.000 -0.000) 2.170 2.242 ( -11.418 0.000 0.000) 11.418 2.343 ( -16.906 0.000 0.000) 16.906 2.460 ( 6.693 -0.000 -0.000) 6.693 2.710 ( -3.203 0.000 0.000) 3.203 2.907 ( -5.184 0.000 0.000) 5.184 3.511 ( -24.760 0.000 0.000) 24.760 4.142 ( -19.971 0.000 0.000) 19.971 5.114 ( 16.909 -0.000 -0.000) 16.909 8.835 ( 4.931 -0.000 -0.000) 4.931 9.393 ( -0.136 0.000 0.000) 0.136 9.475 ( -1.948 0.000 0.000) 1.948 10.516 ( 0.262 -0.000 -0.000) 0.262======================= Grid point 404 (176/180) =======================q-point: (-0.40 -0.40 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.924 ( -0.000 -0.000 -6.114) 6.114 1.154 ( -0.000 -0.000 -9.710) 9.710 1.680 ( 0.000 0.000 1.781) 1.781 1.713 ( 0.000 0.000 5.957) 5.957 2.033 ( 0.000 0.000 1.824) 1.824 2.045 ( -0.000 -0.000 -5.227) 5.227 2.615 ( -0.000 -0.000 -3.900) 3.900 2.672 ( -0.000 -0.000 -6.259) 6.259 3.460 ( 0.000 0.000 5.586) 5.586 3.546 ( 0.000 0.000 0.562) 0.562 5.733 ( 0.000 0.000 4.797) 4.797 9.077 ( 0.000 0.000 0.086) 0.086 9.244 ( -0.000 -0.000 -0.030) 0.030 9.299 ( -0.000 -0.000 -0.043) 0.043 10.520 ( -0.000 -0.000 -0.163) 0.163======================= Grid point 437 (177/180) =======================q-point: (-0.43 -0.57 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.258 ( -5.167 0.000 0.000) 5.167 1.665 ( -0.970 0.000 0.000) 0.970 1.946 ( -25.008 0.000 0.000) 25.008 1.947 ( 0.736 -0.000 -0.000) 0.736 1.998 ( -9.633 0.000 0.000) 9.633 2.518 ( -26.259 0.000 0.000) 26.259 2.596 ( 6.581 -0.000 -0.000) 6.581 2.677 ( -0.599 0.000 0.000) 0.599 3.368 ( 4.322 -0.000 -0.000) 4.322 3.770 ( -17.193 0.000 0.000) 17.193 5.410 ( 12.904 -0.000 -0.000) 12.904 8.926 ( 4.507 -0.000 -0.000) 4.507 9.373 ( -1.885 0.000 0.000) 1.885 9.413 ( -4.353 0.000 0.000) 4.353 10.516 ( -0.038 0.000 0.000) 0.038======================= Grid point 439 (178/180) =======================q-point: ( 0.43 0.57 -0.57)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.070 ( 0.000 -7.703 0.000) 7.703 1.368 ( 0.000 -8.984 0.000) 8.984 1.668 ( 0.000 -0.821 0.000) 0.821 1.697 ( 0.000 -5.689 0.000) 5.689 1.960 ( -0.000 11.357 -0.000) 11.357 1.969 ( -0.000 4.439 -0.000) 4.439 2.665 ( -0.000 0.626 -0.000) 0.626 2.699 ( -0.000 4.408 -0.000) 4.408 3.490 ( 0.000 -8.212 0.000) 8.212 3.500 ( -0.000 3.627 -0.000) 3.627 5.669 ( -0.000 1.038 -0.000) 1.038 9.079 ( 0.000 -0.311 0.000) 0.311 9.270 ( 0.000 -2.494 0.000) 2.494 9.292 ( -0.000 0.738 -0.000) 0.738 10.513 ( -0.000 0.791 -0.000) 0.791======================= Grid point 473 (179/180) =======================q-point: (-0.46 -0.54 0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.243 ( 1.816 -0.000 -0.000) 1.816 1.362 ( -30.824 0.000 0.000) 30.824 1.646 ( -0.896 0.000 0.000) 0.896 1.755 ( -9.116 0.000 0.000) 9.116 2.044 ( 3.527 -0.000 -0.000) 3.527 2.132 ( -12.355 0.000 0.000) 12.355 2.674 ( 0.073 -0.000 -0.000) 0.073 2.703 ( 3.978 -0.000 -0.000) 3.978 3.481 ( 5.312 -0.000 -0.000) 5.312 3.497 ( -10.022 0.000 0.000) 10.022 5.609 ( 7.152 -0.000 -0.000) 7.152 9.015 ( 4.541 -0.000 -0.000) 4.541 9.314 ( -5.292 0.000 0.000) 5.292 9.327 ( -2.404 0.000 0.000) 2.404 10.518 ( 0.269 -0.000 -0.000) 0.269======================= Grid point 508 (180/180) =======================q-point: ( 0.50 0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.989 ( -0.000 0.000 0.000) 0.000 1.269 ( 0.000 -0.000 0.000) 0.000 1.636 ( 0.000 0.000 0.000) 0.000 1.660 ( -0.000 0.000 0.000) 0.000 2.013 ( 0.000 0.000 0.000) 0.000 2.081 ( -0.000 0.000 0.000) 0.000 2.676 ( -0.000 0.000 0.000) 0.000 2.743 ( 0.000 0.000 0.000) 0.000 3.396 ( -0.000 0.000 0.000) 0.000 3.538 ( -0.000 0.000 0.000) 0.000 5.681 ( -0.000 0.000 0.000) 0.000 9.076 ( -0.000 0.000 0.000) 0.000 9.244 ( 0.000 0.000 0.000) 0.000 9.300 ( 0.000 0.000 0.000) 0.000 10.522 ( -0.000 0.000 0.000) 0.000=================== End of collection of collisions ===================----------- Thermal conductivity (W/m-k) with tetrahedron method -----------# T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/14700 10.0 166.113 272.937 239.200 0.000 0.000 -0.000 3/14700 20.0 91.730 48.931 55.807 0.000 0.000 -0.000 3/14700 30.0 54.561 21.021 25.200 0.000 0.000 -0.000 3/14700 40.0 39.658 12.907 15.614 0.000 0.000 -0.000 3/14700 50.0 31.873 9.281 11.220 0.000 0.000 -0.000 3/14700 60.0 27.026 7.261 8.754 0.000 0.000 -0.000 3/14700 70.0 23.620 5.979 7.186 0.000 0.000 -0.000 3/14700 80.0 21.032 5.093 6.104 0.000 0.000 -0.000 3/14700 90.0 18.969 4.443 5.311 0.000 0.000 -0.000 3/14700 100.0 17.275 3.945 4.705 0.000 0.000 -0.000 3/14700 110.0 15.855 3.551 4.226 0.000 0.000 -0.000 3/14700 120.0 14.646 3.231 3.838 0.000 0.000 -0.000 3/14700 130.0 13.605 2.966 3.516 0.000 0.000 -0.000 3/14700 140.0 12.699 2.743 3.245 0.000 0.000 -0.000 3/14700 150.0 11.904 2.552 3.014 0.000 0.000 -0.000 3/14700 160.0 11.201 2.386 2.815 0.000 0.000 -0.000 3/14700 170.0 10.575 2.242 2.640 0.000 0.000 -0.000 3/14700 180.0 10.015 2.114 2.486 0.000 0.000 -0.000 3/14700 190.0 9.510 2.000 2.350 0.000 0.000 -0.000 3/14700 200.0 9.053 1.899 2.228 0.000 0.000 -0.000 3/14700 210.0 8.637 1.807 2.118 0.000 0.000 -0.000 3/14700 220.0 8.258 1.724 2.019 0.000 0.000 -0.000 3/14700 230.0 7.910 1.648 1.928 0.000 0.000 -0.000 3/14700 240.0 7.590 1.579 1.846 0.000 0.000 -0.000 3/14700 250.0 7.295 1.516 1.770 0.000 0.000 -0.000 3/14700 260.0 7.022 1.457 1.700 0.000 0.000 -0.000 3/14700 270.0 6.768 1.403 1.636 0.000 0.000 -0.000 3/14700 280.0 6.532 1.353 1.577 0.000 0.000 -0.000 3/14700 290.0 6.312 1.306 1.521 0.000 0.000 -0.000 3/14700 300.0 6.106 1.263 1.470 0.000 0.000 -0.000 3/14700 310.0 5.913 1.222 1.422 0.000 0.000 -0.000 3/14700 320.0 5.732 1.184 1.377 0.000 0.000 -0.000 3/14700 330.0 5.562 1.148 1.334 0.000 0.000 -0.000 3/14700 340.0 5.401 1.115 1.295 0.000 0.000 -0.000 3/14700 350.0 5.249 1.083 1.257 0.000 0.000 -0.000 3/14700 360.0 5.106 1.053 1.222 0.000 0.000 -0.000 3/14700 370.0 4.970 1.025 1.188 0.000 0.000 -0.000 3/14700 380.0 4.841 0.998 1.157 0.000 0.000 -0.000 3/14700 390.0 4.719 0.972 1.127 0.000 0.000 -0.000 3/14700 400.0 4.603 0.948 1.099 0.000 0.000 -0.000 3/14700 410.0 4.492 0.925 1.072 0.000 0.000 -0.000 3/14700 420.0 4.387 0.903 1.046 0.000 0.000 -0.000 3/14700 430.0 4.286 0.882 1.021 0.000 0.000 -0.000 3/14700 440.0 4.190 0.862 0.998 0.000 0.000 -0.000 3/14700 450.0 4.098 0.843 0.976 0.000 0.000 -0.000 3/14700 460.0 4.010 0.825 0.954 0.000 0.000 -0.000 3/14700 470.0 3.925 0.808 0.934 0.000 0.000 -0.000 3/14700 480.0 3.845 0.791 0.914 0.000 0.000 -0.000 3/14700 490.0 3.767 0.775 0.896 0.000 0.000 -0.000 3/14700 500.0 3.693 0.760 0.878 0.000 0.000 -0.000 3/14700 510.0 3.621 0.745 0.860 0.000 0.000 -0.000 3/14700 520.0 3.552 0.730 0.844 0.000 0.000 -0.000 3/14700 530.0 3.486 0.717 0.828 0.000 0.000 -0.000 3/14700 540.0 3.422 0.704 0.812 0.000 0.000 -0.000 3/14700 550.0 3.360 0.691 0.798 0.000 0.000 -0.000 3/14700 560.0 3.301 0.679 0.783 0.000 0.000 -0.000 3/14700 570.0 3.243 0.667 0.769 0.000 0.000 -0.000 3/14700 580.0 3.188 0.655 0.756 0.000 0.000 -0.000 3/14700 590.0 3.134 0.644 0.743 0.000 0.000 -0.000 3/14700 600.0 3.083 0.634 0.731 0.000 0.000 -0.000 3/14700 610.0 3.032 0.623 0.719 0.000 0.000 -0.000 3/14700 620.0 2.984 0.613 0.707 0.000 0.000 -0.000 3/14700 630.0 2.937 0.604 0.696 0.000 0.000 -0.000 3/14700 640.0 2.891 0.594 0.685 0.000 0.000 -0.000 3/14700 650.0 2.847 0.585 0.675 0.000 0.000 -0.000 3/14700 660.0 2.804 0.576 0.664 0.000 0.000 -0.000 3/14700 670.0 2.763 0.568 0.654 0.000 0.000 -0.000 3/14700 680.0 2.723 0.560 0.645 0.000 0.000 -0.000 3/14700 690.0 2.683 0.552 0.635 0.000 0.000 -0.000 3/14700 700.0 2.645 0.544 0.626 0.000 0.000 -0.000 3/14700 710.0 2.608 0.536 0.617 0.000 0.000 -0.000 3/14700 720.0 2.572 0.529 0.609 0.000 0.000 -0.000 3/14700 730.0 2.537 0.522 0.601 0.000 0.000 -0.000 3/14700 740.0 2.503 0.515 0.592 0.000 0.000 -0.000 3/14700 750.0 2.470 0.508 0.585 0.000 0.000 -0.000 3/14700 760.0 2.438 0.501 0.577 0.000 0.000 -0.000 3/14700 770.0 2.406 0.495 0.569 0.000 0.000 -0.000 3/14700 780.0 2.376 0.488 0.562 0.000 0.000 -0.000 3/14700 790.0 2.346 0.482 0.555 0.000 0.000 -0.000 3/14700 800.0 2.317 0.476 0.548 0.000 0.000 -0.000 3/14700 810.0 2.288 0.470 0.541 0.000 0.000 -0.000 3/14700 820.0 2.261 0.465 0.535 0.000 0.000 -0.000 3/14700 830.0 2.234 0.459 0.528 0.000 0.000 -0.000 3/14700 840.0 2.207 0.454 0.522 0.000 0.000 -0.000 3/14700 850.0 2.181 0.448 0.516 0.000 0.000 -0.000 3/14700 860.0 2.156 0.443 0.510 0.000 0.000 -0.000 3/14700 870.0 2.131 0.438 0.504 0.000 0.000 -0.000 3/14700 880.0 2.107 0.433 0.498 0.000 0.000 -0.000 3/14700 890.0 2.084 0.428 0.493 0.000 0.000 -0.000 3/14700 900.0 2.061 0.424 0.487 0.000 0.000 -0.000 3/14700 910.0 2.038 0.419 0.482 0.000 0.000 -0.000 3/14700 920.0 2.016 0.414 0.476 0.000 0.000 -0.000 3/14700 930.0 1.995 0.410 0.471 0.000 0.000 -0.000 3/14700 940.0 1.974 0.406 0.466 0.000 0.000 -0.000 3/14700 950.0 1.953 0.401 0.461 0.000 0.000 -0.000 3/14700 960.0 1.933 0.397 0.457 0.000 0.000 -0.000 3/14700 970.0 1.913 0.393 0.452 0.000 0.000 -0.000 3/14700 980.0 1.893 0.389 0.447 0.000 0.000 -0.000 3/14700 990.0 1.874 0.385 0.443 0.000 0.000 -0.000 3/14700 1000.0 1.856 0.381 0.438 0.000 0.000 -0.000 3/14700Thermal conductivity related properties were written into "kappa-m17140.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 22:38:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|