# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/5f4f9f67-7496-446a-a7c3-689b5936bf85/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 BaNaP / P-62m (189) / materials id 9732](https://mdr.nims.go.jp/datasets/e6256eff-69cb-4ac1-bc42-f24bee00b0a6) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 23:29:19]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-62m (189)Number of symmetry operations in supercell: 192------------------------------ primitive cell ------------------------------Lattice vectors: a 7.882231631209633 0.000000000000000 0.000000000000000 b -3.941115815604816 6.826212831140796 0.000000000000000 c 0.000000000000000 0.000000000000000 4.649570500000000Atomic positions (fractional): *1 Na 0.00000000000000 0.24252171012636 0.00000000000000 22.990 2 Na 0.24252171012636 0.00000000000000 0.00000000000000 22.990 3 Na 0.75747828987364 0.75747828987364 0.00000000000000 22.990 *4 P 0.66666666666667 0.33333333333333 0.00000000000000 30.974 *5 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 6 P 0.33333333333333 0.66666666666667 0.00000000000000 30.974 *7 Ba 0.41204761046878 0.41204761046878 0.50000000000000 137.327 8 Ba 0.00000000000000 0.58795238953122 0.50000000000000 137.327 9 Ba 0.58795238953122 0.00000000000000 0.50000000000000 137.327-------------------------------- unit cell ---------------------------------Lattice vectors: a 7.882231631209633 0.000000000000000 0.000000000000000 b -3.941115815604816 6.826212831140796 0.000000000000000 c 0.000000000000000 0.000000000000000 4.649570500000000Atomic positions (fractional): *1 Na 0.00000000000000 0.24252171012636 0.00000000000000 22.990 > 1 2 Na 0.24252171012636 0.00000000000000 0.00000000000000 22.990 > 2 3 Na 0.75747828987364 0.75747828987364 0.00000000000000 22.990 > 3 *4 P 0.66666666666667 0.33333333333333 0.00000000000000 30.974 > 4 *5 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 5 6 P 0.33333333333333 0.66666666666667 0.00000000000000 30.974 > 6 *7 Ba 0.41204761046878 0.41204761046878 0.50000000000000 137.327 > 7 8 Ba 0.00000000000000 0.58795238953122 0.50000000000000 137.327 > 8 9 Ba 0.58795238953122 0.00000000000000 0.50000000000000 137.327 > 9-------------------------------- super cell --------------------------------Lattice vectors: a 15.764463262419266 0.000000000000000 0.000000000000000 b -7.882231631209632 13.652425662281592 0.000000000000000 c 0.000000000000000 0.000000000000000 18.598282000000001Atomic positions (fractional): *1 Na 0.00000000000000 0.12126085506318 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.12126085506318 0.00000000000000 22.990 > 1 3 Na 0.00000000000000 0.62126085506318 0.00000000000000 22.990 > 1 4 Na 0.50000000000000 0.62126085506318 0.00000000000000 22.990 > 1 5 Na 0.00000000000000 0.12126085506318 0.25000000000000 22.990 > 1 6 Na 0.50000000000000 0.12126085506318 0.25000000000000 22.990 > 1 7 Na 0.00000000000000 0.62126085506318 0.25000000000000 22.990 > 1 8 Na 0.50000000000000 0.62126085506318 0.25000000000000 22.990 > 1 9 Na 0.00000000000000 0.12126085506318 0.50000000000000 22.990 > 1 10 Na 0.50000000000000 0.12126085506318 0.50000000000000 22.990 > 1 11 Na 0.00000000000000 0.62126085506318 0.50000000000000 22.990 > 1 12 Na 0.50000000000000 0.62126085506318 0.50000000000000 22.990 > 1 13 Na 0.00000000000000 0.12126085506318 0.75000000000000 22.990 > 1 14 Na 0.50000000000000 0.12126085506318 0.75000000000000 22.990 > 1 15 Na 0.00000000000000 0.62126085506318 0.75000000000000 22.990 > 1 16 Na 0.50000000000000 0.62126085506318 0.75000000000000 22.990 > 1 17 Na 0.12126085506318 0.00000000000000 0.00000000000000 22.990 > 2 18 Na 0.62126085506318 0.00000000000000 0.00000000000000 22.990 > 2 19 Na 0.12126085506318 0.50000000000000 0.00000000000000 22.990 > 2 20 Na 0.62126085506318 0.50000000000000 0.00000000000000 22.990 > 2 21 Na 0.12126085506318 0.00000000000000 0.25000000000000 22.990 > 2 22 Na 0.62126085506318 0.00000000000000 0.25000000000000 22.990 > 2 23 Na 0.12126085506318 0.50000000000000 0.25000000000000 22.990 > 2 24 Na 0.62126085506318 0.50000000000000 0.25000000000000 22.990 > 2 25 Na 0.12126085506318 0.00000000000000 0.50000000000000 22.990 > 2 26 Na 0.62126085506318 0.00000000000000 0.50000000000000 22.990 > 2 27 Na 0.12126085506318 0.50000000000000 0.50000000000000 22.990 > 2 28 Na 0.62126085506318 0.50000000000000 0.50000000000000 22.990 > 2 29 Na 0.12126085506318 0.00000000000000 0.75000000000000 22.990 > 2 30 Na 0.62126085506318 0.00000000000000 0.75000000000000 22.990 > 2 31 Na 0.12126085506318 0.50000000000000 0.75000000000000 22.990 > 2 32 Na 0.62126085506318 0.50000000000000 0.75000000000000 22.990 > 2 33 Na 0.37873914493682 0.37873914493682 0.00000000000000 22.990 > 3 34 Na 0.87873914493682 0.37873914493682 0.00000000000000 22.990 > 3 35 Na 0.37873914493682 0.87873914493682 0.00000000000000 22.990 > 3 36 Na 0.87873914493682 0.87873914493682 0.00000000000000 22.990 > 3 37 Na 0.37873914493682 0.37873914493682 0.25000000000000 22.990 > 3 38 Na 0.87873914493682 0.37873914493682 0.25000000000000 22.990 > 3 39 Na 0.37873914493682 0.87873914493682 0.25000000000000 22.990 > 3 40 Na 0.87873914493682 0.87873914493682 0.25000000000000 22.990 > 3 41 Na 0.37873914493682 0.37873914493682 0.50000000000000 22.990 > 3 42 Na 0.87873914493682 0.37873914493682 0.50000000000000 22.990 > 3 43 Na 0.37873914493682 0.87873914493682 0.50000000000000 22.990 > 3 44 Na 0.87873914493682 0.87873914493682 0.50000000000000 22.990 > 3 45 Na 0.37873914493682 0.37873914493682 0.75000000000000 22.990 > 3 46 Na 0.87873914493682 0.37873914493682 0.75000000000000 22.990 > 3 47 Na 0.37873914493682 0.87873914493682 0.75000000000000 22.990 > 3 48 Na 0.87873914493682 0.87873914493682 0.75000000000000 22.990 > 3 *49 P 0.33333333333333 0.16666666666667 0.00000000000000 30.974 > 4 50 P 0.83333333333333 0.16666666666667 0.00000000000000 30.974 > 4 51 P 0.33333333333333 0.66666666666667 0.00000000000000 30.974 > 4 52 P 0.83333333333333 0.66666666666667 0.00000000000000 30.974 > 4 53 P 0.33333333333333 0.16666666666667 0.25000000000000 30.974 > 4 54 P 0.83333333333333 0.16666666666667 0.25000000000000 30.974 > 4 55 P 0.33333333333333 0.66666666666667 0.25000000000000 30.974 > 4 56 P 0.83333333333333 0.66666666666667 0.25000000000000 30.974 > 4 57 P 0.33333333333333 0.16666666666667 0.50000000000000 30.974 > 4 58 P 0.83333333333333 0.16666666666667 0.50000000000000 30.974 > 4 59 P 0.33333333333333 0.66666666666667 0.50000000000000 30.974 > 4 60 P 0.83333333333333 0.66666666666667 0.50000000000000 30.974 > 4 61 P 0.33333333333333 0.16666666666667 0.75000000000000 30.974 > 4 62 P 0.83333333333333 0.16666666666667 0.75000000000000 30.974 > 4 63 P 0.33333333333333 0.66666666666667 0.75000000000000 30.974 > 4 64 P 0.83333333333333 0.66666666666667 0.75000000000000 30.974 > 4 *65 P 0.00000000000000 0.00000000000000 0.12500000000000 30.974 > 5 66 P 0.50000000000000 0.00000000000000 0.12500000000000 30.974 > 5 67 P 0.00000000000000 0.50000000000000 0.12500000000000 30.974 > 5 68 P 0.50000000000000 0.50000000000000 0.12500000000000 30.974 > 5 69 P 0.00000000000000 0.00000000000000 0.37500000000000 30.974 > 5 70 P 0.50000000000000 0.00000000000000 0.37500000000000 30.974 > 5 71 P 0.00000000000000 0.50000000000000 0.37500000000000 30.974 > 5 72 P 0.50000000000000 0.50000000000000 0.37500000000000 30.974 > 5 73 P 0.00000000000000 0.00000000000000 0.62500000000000 30.974 > 5 74 P 0.50000000000000 0.00000000000000 0.62500000000000 30.974 > 5 75 P 0.00000000000000 0.50000000000000 0.62500000000000 30.974 > 5 76 P 0.50000000000000 0.50000000000000 0.62500000000000 30.974 > 5 77 P 0.00000000000000 0.00000000000000 0.87500000000000 30.974 > 5 78 P 0.50000000000000 0.00000000000000 0.87500000000000 30.974 > 5 79 P 0.00000000000000 0.50000000000000 0.87500000000000 30.974 > 5 80 P 0.50000000000000 0.50000000000000 0.87500000000000 30.974 > 5 81 P 0.16666666666667 0.33333333333333 0.00000000000000 30.974 > 6 82 P 0.66666666666667 0.33333333333333 0.00000000000000 30.974 > 6 83 P 0.16666666666667 0.83333333333333 0.00000000000000 30.974 > 6 84 P 0.66666666666667 0.83333333333333 0.00000000000000 30.974 > 6 85 P 0.16666666666667 0.33333333333333 0.25000000000000 30.974 > 6 86 P 0.66666666666667 0.33333333333333 0.25000000000000 30.974 > 6 87 P 0.16666666666667 0.83333333333333 0.25000000000000 30.974 > 6 88 P 0.66666666666667 0.83333333333333 0.25000000000000 30.974 > 6 89 P 0.16666666666667 0.33333333333333 0.50000000000000 30.974 > 6 90 P 0.66666666666667 0.33333333333333 0.50000000000000 30.974 > 6 91 P 0.16666666666667 0.83333333333333 0.50000000000000 30.974 > 6 92 P 0.66666666666667 0.83333333333333 0.50000000000000 30.974 > 6 93 P 0.16666666666667 0.33333333333333 0.75000000000000 30.974 > 6 94 P 0.66666666666667 0.33333333333333 0.75000000000000 30.974 > 6 95 P 0.16666666666667 0.83333333333333 0.75000000000000 30.974 > 6 96 P 0.66666666666667 0.83333333333333 0.75000000000000 30.974 > 6 *97 Ba 0.20602380523439 0.20602380523439 0.12500000000000 137.327 > 7 98 Ba 0.70602380523439 0.20602380523439 0.12500000000000 137.327 > 7 99 Ba 0.20602380523439 0.70602380523439 0.12500000000000 137.327 > 7 100 Ba 0.70602380523439 0.70602380523439 0.12500000000000 137.327 > 7 101 Ba 0.20602380523439 0.20602380523439 0.37500000000000 137.327 > 7 102 Ba 0.70602380523439 0.20602380523439 0.37500000000000 137.327 > 7 103 Ba 0.20602380523439 0.70602380523439 0.37500000000000 137.327 > 7 104 Ba 0.70602380523439 0.70602380523439 0.37500000000000 137.327 > 7 105 Ba 0.20602380523439 0.20602380523439 0.62500000000000 137.327 > 7 106 Ba 0.70602380523439 0.20602380523439 0.62500000000000 137.327 > 7 107 Ba 0.20602380523439 0.70602380523439 0.62500000000000 137.327 > 7 108 Ba 0.70602380523439 0.70602380523439 0.62500000000000 137.327 > 7 109 Ba 0.20602380523439 0.20602380523439 0.87500000000000 137.327 > 7 110 Ba 0.70602380523439 0.20602380523439 0.87500000000000 137.327 > 7 111 Ba 0.20602380523439 0.70602380523439 0.87500000000000 137.327 > 7 112 Ba 0.70602380523439 0.70602380523439 0.87500000000000 137.327 > 7 113 Ba 0.00000000000000 0.29397619476561 0.12500000000000 137.327 > 8 114 Ba 0.50000000000000 0.29397619476561 0.12500000000000 137.327 > 8 115 Ba 0.00000000000000 0.79397619476561 0.12500000000000 137.327 > 8 116 Ba 0.50000000000000 0.79397619476561 0.12500000000000 137.327 > 8 117 Ba 0.00000000000000 0.29397619476561 0.37500000000000 137.327 > 8 118 Ba 0.50000000000000 0.29397619476561 0.37500000000000 137.327 > 8 119 Ba 0.00000000000000 0.79397619476561 0.37500000000000 137.327 > 8 120 Ba 0.50000000000000 0.79397619476561 0.37500000000000 137.327 > 8 121 Ba 0.00000000000000 0.29397619476561 0.62500000000000 137.327 > 8 122 Ba 0.50000000000000 0.29397619476561 0.62500000000000 137.327 > 8 123 Ba 0.00000000000000 0.79397619476561 0.62500000000000 137.327 > 8 124 Ba 0.50000000000000 0.79397619476561 0.62500000000000 137.327 > 8 125 Ba 0.00000000000000 0.29397619476561 0.87500000000000 137.327 > 8 126 Ba 0.50000000000000 0.29397619476561 0.87500000000000 137.327 > 8 127 Ba 0.00000000000000 0.79397619476561 0.87500000000000 137.327 > 8 128 Ba 0.50000000000000 0.79397619476561 0.87500000000000 137.327 > 8 129 Ba 0.29397619476561 0.00000000000000 0.12500000000000 137.327 > 9 130 Ba 0.79397619476561 0.00000000000000 0.12500000000000 137.327 > 9 131 Ba 0.29397619476561 0.50000000000000 0.12500000000000 137.327 > 9 132 Ba 0.79397619476561 0.50000000000000 0.12500000000000 137.327 > 9 133 Ba 0.29397619476561 0.00000000000000 0.37500000000000 137.327 > 9 134 Ba 0.79397619476561 0.00000000000000 0.37500000000000 137.327 > 9 135 Ba 0.29397619476561 0.50000000000000 0.37500000000000 137.327 > 9 136 Ba 0.79397619476561 0.50000000000000 0.37500000000000 137.327 > 9 137 Ba 0.29397619476561 0.00000000000000 0.62500000000000 137.327 > 9 138 Ba 0.79397619476561 0.00000000000000 0.62500000000000 137.327 > 9 139 Ba 0.29397619476561 0.50000000000000 0.62500000000000 137.327 > 9 140 Ba 0.79397619476561 0.50000000000000 0.62500000000000 137.327 > 9 141 Ba 0.29397619476561 0.00000000000000 0.87500000000000 137.327 > 9 142 Ba 0.79397619476561 0.00000000000000 0.87500000000000 137.327 > 9 143 Ba 0.29397619476561 0.50000000000000 0.87500000000000 137.327 > 9 144 Ba 0.79397619476561 0.50000000000000 0.87500000000000 137.327 > 9----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 9.2610392 0.0000000 0.0000000 0.0000000 9.2610392 0.0000000 0.0000000 0.0000000 11.8842824-------------------------- Born effective charges -------------------------- 1 Na 1.0610002 -0.0606033 0.0000000 -0.0606033 1.1309789 0.0000000 0.0000000 0.0000000 1.0308175 2 Na 1.1659682 0.0000000 0.0000000 0.0000000 1.0260109 0.0000000 0.0000000 0.0000000 1.0308175 3 Na 1.0610002 0.0606033 0.0000000 0.0606033 1.1309789 0.0000000 0.0000000 0.0000000 1.0308175 4 P -3.2820814 -0.1805739 0.0000000 0.1805739 -3.2820814 0.0000000 0.0000000 0.0000000 -4.8711272 5 P -3.6399123 -0.0000000 0.0000000 0.0000000 -3.6399123 0.0000000 0.0000000 0.0000000 -2.7371986 6 P -3.2820814 0.1805739 0.0000000 -0.1805739 -3.2820814 0.0000000 0.0000000 0.0000000 -4.8711272 7 Ba 2.4873172 -0.3151439 0.0000000 -0.3151439 2.1234204 0.0000000 0.0000000 0.0000000 3.1290001 8 Ba 2.4873172 0.3151439 0.0000000 0.3151439 2.1234204 0.0000000 0.0000000 0.0000000 3.1290001 9 Ba 1.9414720 0.0000000 0.0000000 0.0000000 2.6692656 0.0000000 0.0000000 0.0000000 3.1290001----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 432/432Permutation basis: 6426/6426Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 582Number of blocks in projector: 334Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 318Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 157Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 107Use standard eigh solver.Tree of FC basis block matrices:- (582, 571), data: False|-- (107, 103), data: True|-- (157, 157), data: True|-- (318, 311), data: True-----Solver_atoms: 1 -- 144 / 144Time (Solver_compr_matrix_reshape): 0.023Solver_block: 100 / 160 - Time: 0.563Solver_block: 160 / 160 - Time: 0.394Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.010--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432Permutation basis: 6426/6426Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 582Number of blocks in projector: 334Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 318Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 157Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 107Use standard eigh solver.Tree of FC basis block matrices:- (582, 571), data: False|-- (107, 103), data: True|-- (157, 157), data: True|-- (318, 311), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-07 23:29:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 23:29:32]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 4]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-62m (189)------------------------------ primitive cell ------------------------------Lattice vectors: a 7.882231631209633 0.000000000000000 0.000000000000000 b -3.941115815604816 6.826212831140796 0.000000000000000 c 0.000000000000000 0.000000000000000 4.649570500000000Atomic positions (fractional): 1 Na 0.00000000000000 0.24252171012636 0.00000000000000 22.990 2 Na 0.24252171012636 0.00000000000000 0.00000000000000 22.990 3 Na 0.75747828987364 0.75747828987364 0.00000000000000 22.990 4 P 0.66666666666667 0.33333333333333 0.00000000000000 30.974 5 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 6 P 0.33333333333333 0.66666666666667 0.00000000000000 30.974 7 Ba 0.41204761046878 0.41204761046878 0.50000000000000 137.327 8 Ba 0.00000000000000 0.58795238953122 0.50000000000000 137.327 9 Ba 0.58795238953122 0.00000000000000 0.50000000000000 137.327-------------------------------- supercell ---------------------------------Lattice vectors: a 15.764463262419266 0.000000000000000 0.000000000000000 b -7.882231631209632 13.652425662281592 0.000000000000000 c 0.000000000000000 0.000000000000000 18.598282000000001Atomic positions (fractional): 1 Na 0.00000000000000 0.12126085506318 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.12126085506318 0.00000000000000 22.990 > 1 3 Na 0.00000000000000 0.62126085506318 0.00000000000000 22.990 > 1 4 Na 0.50000000000000 0.62126085506318 0.00000000000000 22.990 > 1 5 Na 0.00000000000000 0.12126085506318 0.25000000000000 22.990 > 1 6 Na 0.50000000000000 0.12126085506318 0.25000000000000 22.990 > 1 7 Na 0.00000000000000 0.62126085506318 0.25000000000000 22.990 > 1 8 Na 0.50000000000000 0.62126085506318 0.25000000000000 22.990 > 1 9 Na 0.00000000000000 0.12126085506318 0.50000000000000 22.990 > 1 10 Na 0.50000000000000 0.12126085506318 0.50000000000000 22.990 > 1 11 Na 0.00000000000000 0.62126085506318 0.50000000000000 22.990 > 1 12 Na 0.50000000000000 0.62126085506318 0.50000000000000 22.990 > 1 13 Na 0.00000000000000 0.12126085506318 0.75000000000000 22.990 > 1 14 Na 0.50000000000000 0.12126085506318 0.75000000000000 22.990 > 1 15 Na 0.00000000000000 0.62126085506318 0.75000000000000 22.990 > 1 16 Na 0.50000000000000 0.62126085506318 0.75000000000000 22.990 > 1 17 Na 0.12126085506318 0.00000000000000 0.00000000000000 22.990 > 17 18 Na 0.62126085506318 0.00000000000000 0.00000000000000 22.990 > 17 19 Na 0.12126085506318 0.50000000000000 0.00000000000000 22.990 > 17 20 Na 0.62126085506318 0.50000000000000 0.00000000000000 22.990 > 17 21 Na 0.12126085506318 0.00000000000000 0.25000000000000 22.990 > 17 22 Na 0.62126085506318 0.00000000000000 0.25000000000000 22.990 > 17 23 Na 0.12126085506318 0.50000000000000 0.25000000000000 22.990 > 17 24 Na 0.62126085506318 0.50000000000000 0.25000000000000 22.990 > 17 25 Na 0.12126085506318 0.00000000000000 0.50000000000000 22.990 > 17 26 Na 0.62126085506318 0.00000000000000 0.50000000000000 22.990 > 17 27 Na 0.12126085506318 0.50000000000000 0.50000000000000 22.990 > 17 28 Na 0.62126085506318 0.50000000000000 0.50000000000000 22.990 > 17 29 Na 0.12126085506318 0.00000000000000 0.75000000000000 22.990 > 17 30 Na 0.62126085506318 0.00000000000000 0.75000000000000 22.990 > 17 31 Na 0.12126085506318 0.50000000000000 0.75000000000000 22.990 > 17 32 Na 0.62126085506318 0.50000000000000 0.75000000000000 22.990 > 17 33 Na 0.37873914493682 0.37873914493682 0.00000000000000 22.990 > 33 34 Na 0.87873914493682 0.37873914493682 0.00000000000000 22.990 > 33 35 Na 0.37873914493682 0.87873914493682 0.00000000000000 22.990 > 33 36 Na 0.87873914493682 0.87873914493682 0.00000000000000 22.990 > 33 37 Na 0.37873914493682 0.37873914493682 0.25000000000000 22.990 > 33 38 Na 0.87873914493682 0.37873914493682 0.25000000000000 22.990 > 33 39 Na 0.37873914493682 0.87873914493682 0.25000000000000 22.990 > 33 40 Na 0.87873914493682 0.87873914493682 0.25000000000000 22.990 > 33 41 Na 0.37873914493682 0.37873914493682 0.50000000000000 22.990 > 33 42 Na 0.87873914493682 0.37873914493682 0.50000000000000 22.990 > 33 43 Na 0.37873914493682 0.87873914493682 0.50000000000000 22.990 > 33 44 Na 0.87873914493682 0.87873914493682 0.50000000000000 22.990 > 33 45 Na 0.37873914493682 0.37873914493682 0.75000000000000 22.990 > 33 46 Na 0.87873914493682 0.37873914493682 0.75000000000000 22.990 > 33 47 Na 0.37873914493682 0.87873914493682 0.75000000000000 22.990 > 33 48 Na 0.87873914493682 0.87873914493682 0.75000000000000 22.990 > 33 49 P 0.33333333333333 0.16666666666667 0.00000000000000 30.974 > 49 50 P 0.83333333333333 0.16666666666667 0.00000000000000 30.974 > 49 51 P 0.33333333333333 0.66666666666667 0.00000000000000 30.974 > 49 52 P 0.83333333333333 0.66666666666667 0.00000000000000 30.974 > 49 53 P 0.33333333333333 0.16666666666667 0.25000000000000 30.974 > 49 54 P 0.83333333333333 0.16666666666667 0.25000000000000 30.974 > 49 55 P 0.33333333333333 0.66666666666667 0.25000000000000 30.974 > 49 56 P 0.83333333333333 0.66666666666667 0.25000000000000 30.974 > 49 57 P 0.33333333333333 0.16666666666667 0.50000000000000 30.974 > 49 58 P 0.83333333333333 0.16666666666667 0.50000000000000 30.974 > 49 59 P 0.33333333333333 0.66666666666667 0.50000000000000 30.974 > 49 60 P 0.83333333333333 0.66666666666667 0.50000000000000 30.974 > 49 61 P 0.33333333333333 0.16666666666667 0.75000000000000 30.974 > 49 62 P 0.83333333333333 0.16666666666667 0.75000000000000 30.974 > 49 63 P 0.33333333333333 0.66666666666667 0.75000000000000 30.974 > 49 64 P 0.83333333333333 0.66666666666667 0.75000000000000 30.974 > 49 65 P 0.00000000000000 0.00000000000000 0.12500000000000 30.974 > 65 66 P 0.50000000000000 0.00000000000000 0.12500000000000 30.974 > 65 67 P 0.00000000000000 0.50000000000000 0.12500000000000 30.974 > 65 68 P 0.50000000000000 0.50000000000000 0.12500000000000 30.974 > 65 69 P 0.00000000000000 0.00000000000000 0.37500000000000 30.974 > 65 70 P 0.50000000000000 0.00000000000000 0.37500000000000 30.974 > 65 71 P 0.00000000000000 0.50000000000000 0.37500000000000 30.974 > 65 72 P 0.50000000000000 0.50000000000000 0.37500000000000 30.974 > 65 73 P 0.00000000000000 0.00000000000000 0.62500000000000 30.974 > 65 74 P 0.50000000000000 0.00000000000000 0.62500000000000 30.974 > 65 75 P 0.00000000000000 0.50000000000000 0.62500000000000 30.974 > 65 76 P 0.50000000000000 0.50000000000000 0.62500000000000 30.974 > 65 77 P 0.00000000000000 0.00000000000000 0.87500000000000 30.974 > 65 78 P 0.50000000000000 0.00000000000000 0.87500000000000 30.974 > 65 79 P 0.00000000000000 0.50000000000000 0.87500000000000 30.974 > 65 80 P 0.50000000000000 0.50000000000000 0.87500000000000 30.974 > 65 81 P 0.16666666666667 0.33333333333333 0.00000000000000 30.974 > 81 82 P 0.66666666666667 0.33333333333333 0.00000000000000 30.974 > 81 83 P 0.16666666666667 0.83333333333333 0.00000000000000 30.974 > 81 84 P 0.66666666666667 0.83333333333333 0.00000000000000 30.974 > 81 85 P 0.16666666666667 0.33333333333333 0.25000000000000 30.974 > 81 86 P 0.66666666666667 0.33333333333333 0.25000000000000 30.974 > 81 87 P 0.16666666666667 0.83333333333333 0.25000000000000 30.974 > 81 88 P 0.66666666666667 0.83333333333333 0.25000000000000 30.974 > 81 89 P 0.16666666666667 0.33333333333333 0.50000000000000 30.974 > 81 90 P 0.66666666666667 0.33333333333333 0.50000000000000 30.974 > 81 91 P 0.16666666666667 0.83333333333333 0.50000000000000 30.974 > 81 92 P 0.66666666666667 0.83333333333333 0.50000000000000 30.974 > 81 93 P 0.16666666666667 0.33333333333333 0.75000000000000 30.974 > 81 94 P 0.66666666666667 0.33333333333333 0.75000000000000 30.974 > 81 95 P 0.16666666666667 0.83333333333333 0.75000000000000 30.974 > 81 96 P 0.66666666666667 0.83333333333333 0.75000000000000 30.974 > 81 97 Ba 0.20602380523439 0.20602380523439 0.12500000000000 137.327 > 97 98 Ba 0.70602380523439 0.20602380523439 0.12500000000000 137.327 > 97 99 Ba 0.20602380523439 0.70602380523439 0.12500000000000 137.327 > 97 100 Ba 0.70602380523439 0.70602380523439 0.12500000000000 137.327 > 97 101 Ba 0.20602380523439 0.20602380523439 0.37500000000000 137.327 > 97 102 Ba 0.70602380523439 0.20602380523439 0.37500000000000 137.327 > 97 103 Ba 0.20602380523439 0.70602380523439 0.37500000000000 137.327 > 97 104 Ba 0.70602380523439 0.70602380523439 0.37500000000000 137.327 > 97 105 Ba 0.20602380523439 0.20602380523439 0.62500000000000 137.327 > 97 106 Ba 0.70602380523439 0.20602380523439 0.62500000000000 137.327 > 97 107 Ba 0.20602380523439 0.70602380523439 0.62500000000000 137.327 > 97 108 Ba 0.70602380523439 0.70602380523439 0.62500000000000 137.327 > 97 109 Ba 0.20602380523439 0.20602380523439 0.87500000000000 137.327 > 97 110 Ba 0.70602380523439 0.20602380523439 0.87500000000000 137.327 > 97 111 Ba 0.20602380523439 0.70602380523439 0.87500000000000 137.327 > 97 112 Ba 0.70602380523439 0.70602380523439 0.87500000000000 137.327 > 97 113 Ba 0.00000000000000 0.29397619476561 0.12500000000000 137.327 > 113 114 Ba 0.50000000000000 0.29397619476561 0.12500000000000 137.327 > 113 115 Ba 0.00000000000000 0.79397619476561 0.12500000000000 137.327 > 113 116 Ba 0.50000000000000 0.79397619476561 0.12500000000000 137.327 > 113 117 Ba 0.00000000000000 0.29397619476561 0.37500000000000 137.327 > 113 118 Ba 0.50000000000000 0.29397619476561 0.37500000000000 137.327 > 113 119 Ba 0.00000000000000 0.79397619476561 0.37500000000000 137.327 > 113 120 Ba 0.50000000000000 0.79397619476561 0.37500000000000 137.327 > 113 121 Ba 0.00000000000000 0.29397619476561 0.62500000000000 137.327 > 113 122 Ba 0.50000000000000 0.29397619476561 0.62500000000000 137.327 > 113 123 Ba 0.00000000000000 0.79397619476561 0.62500000000000 137.327 > 113 124 Ba 0.50000000000000 0.79397619476561 0.62500000000000 137.327 > 113 125 Ba 0.00000000000000 0.29397619476561 0.87500000000000 137.327 > 113 126 Ba 0.50000000000000 0.29397619476561 0.87500000000000 137.327 > 113 127 Ba 0.00000000000000 0.79397619476561 0.87500000000000 137.327 > 113 128 Ba 0.50000000000000 0.79397619476561 0.87500000000000 137.327 > 113 129 Ba 0.29397619476561 0.00000000000000 0.12500000000000 137.327 > 129 130 Ba 0.79397619476561 0.00000000000000 0.12500000000000 137.327 > 129 131 Ba 0.29397619476561 0.50000000000000 0.12500000000000 137.327 > 129 132 Ba 0.79397619476561 0.50000000000000 0.12500000000000 137.327 > 129 133 Ba 0.29397619476561 0.00000000000000 0.37500000000000 137.327 > 129 134 Ba 0.79397619476561 0.00000000000000 0.37500000000000 137.327 > 129 135 Ba 0.29397619476561 0.50000000000000 0.37500000000000 137.327 > 129 136 Ba 0.79397619476561 0.50000000000000 0.37500000000000 137.327 > 129 137 Ba 0.29397619476561 0.00000000000000 0.62500000000000 137.327 > 129 138 Ba 0.79397619476561 0.00000000000000 0.62500000000000 137.327 > 129 139 Ba 0.29397619476561 0.50000000000000 0.62500000000000 137.327 > 129 140 Ba 0.79397619476561 0.50000000000000 0.62500000000000 137.327 > 129 141 Ba 0.29397619476561 0.00000000000000 0.87500000000000 137.327 > 129 142 Ba 0.79397619476561 0.00000000000000 0.87500000000000 137.327 > 129 143 Ba 0.29397619476561 0.50000000000000 0.87500000000000 137.327 > 129 144 Ba 0.79397619476561 0.50000000000000 0.87500000000000 137.327 > 129----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 9.2610392 0.0000000 0.0000000 0.0000000 9.2610392 0.0000000 0.0000000 0.0000000 11.8842824-------------------------- Born effective charges -------------------------- 1 Na 1.0610002 -0.0606033 0.0000000 -0.0606033 1.1309789 0.0000000 0.0000000 0.0000000 1.0308175 2 Na 1.1659682 0.0000000 0.0000000 0.0000000 1.0260109 0.0000000 0.0000000 0.0000000 1.0308175 3 Na 1.0610002 0.0606033 0.0000000 0.0606033 1.1309789 0.0000000 0.0000000 0.0000000 1.0308175 4 P -3.2820814 -0.1805739 0.0000000 0.1805739 -3.2820814 0.0000000 0.0000000 0.0000000 -4.8711272 5 P -3.6399123 -0.0000000 0.0000000 0.0000000 -3.6399123 0.0000000 0.0000000 0.0000000 -2.7371986 6 P -3.2820814 0.1805739 0.0000000 -0.1805739 -3.2820814 0.0000000 0.0000000 0.0000000 -4.8711272 7 Ba 2.4873172 -0.3151439 0.0000000 -0.3151439 2.1234204 0.0000000 0.0000000 0.0000000 3.1290001 8 Ba 2.4873172 0.3151439 0.0000000 0.3151439 2.1234204 0.0000000 0.0000000 0.0000000 3.1290001 9 Ba 1.9414720 0.0000000 0.0000000 0.0000000 2.6692656 0.0000000 0.0000000 0.0000000 3.1290001----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 49, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 65, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 97, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000010 (yyy) 0.00000010 (yyy) 0.00000010 (yyy)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000005 (xy) -0.00000005 (xy) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 23:29:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 23:29:43]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 2 4]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-62m (189)------------------------------ primitive cell ------------------------------Lattice vectors: a 7.882231631209633 0.000000000000000 0.000000000000000 b -3.941115815604816 6.826212831140796 0.000000000000000 c 0.000000000000000 0.000000000000000 4.649570500000000Atomic positions (fractional): 1 Na 0.00000000000000 0.24252171012636 0.00000000000000 22.990 2 Na 0.24252171012636 0.00000000000000 0.00000000000000 22.990 3 Na 0.75747828987364 0.75747828987364 0.00000000000000 22.990 4 P 0.66666666666667 0.33333333333333 0.00000000000000 30.974 5 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 6 P 0.33333333333333 0.66666666666667 0.00000000000000 30.974 7 Ba 0.41204761046878 0.41204761046878 0.50000000000000 137.327 8 Ba 0.00000000000000 0.58795238953122 0.50000000000000 137.327 9 Ba 0.58795238953122 0.00000000000000 0.50000000000000 137.327-------------------------------- supercell ---------------------------------Lattice vectors: a 15.764463262419266 0.000000000000000 0.000000000000000 b -7.882231631209632 13.652425662281592 0.000000000000000 c 0.000000000000000 0.000000000000000 18.598282000000001Atomic positions (fractional): 1 Na 0.00000000000000 0.12126085506318 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.12126085506318 0.00000000000000 22.990 > 1 3 Na 0.00000000000000 0.62126085506318 0.00000000000000 22.990 > 1 4 Na 0.50000000000000 0.62126085506318 0.00000000000000 22.990 > 1 5 Na 0.00000000000000 0.12126085506318 0.25000000000000 22.990 > 1 6 Na 0.50000000000000 0.12126085506318 0.25000000000000 22.990 > 1 7 Na 0.00000000000000 0.62126085506318 0.25000000000000 22.990 > 1 8 Na 0.50000000000000 0.62126085506318 0.25000000000000 22.990 > 1 9 Na 0.00000000000000 0.12126085506318 0.50000000000000 22.990 > 1 10 Na 0.50000000000000 0.12126085506318 0.50000000000000 22.990 > 1 11 Na 0.00000000000000 0.62126085506318 0.50000000000000 22.990 > 1 12 Na 0.50000000000000 0.62126085506318 0.50000000000000 22.990 > 1 13 Na 0.00000000000000 0.12126085506318 0.75000000000000 22.990 > 1 14 Na 0.50000000000000 0.12126085506318 0.75000000000000 22.990 > 1 15 Na 0.00000000000000 0.62126085506318 0.75000000000000 22.990 > 1 16 Na 0.50000000000000 0.62126085506318 0.75000000000000 22.990 > 1 17 Na 0.12126085506318 0.00000000000000 0.00000000000000 22.990 > 17 18 Na 0.62126085506318 0.00000000000000 0.00000000000000 22.990 > 17 19 Na 0.12126085506318 0.50000000000000 0.00000000000000 22.990 > 17 20 Na 0.62126085506318 0.50000000000000 0.00000000000000 22.990 > 17 21 Na 0.12126085506318 0.00000000000000 0.25000000000000 22.990 > 17 22 Na 0.62126085506318 0.00000000000000 0.25000000000000 22.990 > 17 23 Na 0.12126085506318 0.50000000000000 0.25000000000000 22.990 > 17 24 Na 0.62126085506318 0.50000000000000 0.25000000000000 22.990 > 17 25 Na 0.12126085506318 0.00000000000000 0.50000000000000 22.990 > 17 26 Na 0.62126085506318 0.00000000000000 0.50000000000000 22.990 > 17 27 Na 0.12126085506318 0.50000000000000 0.50000000000000 22.990 > 17 28 Na 0.62126085506318 0.50000000000000 0.50000000000000 22.990 > 17 29 Na 0.12126085506318 0.00000000000000 0.75000000000000 22.990 > 17 30 Na 0.62126085506318 0.00000000000000 0.75000000000000 22.990 > 17 31 Na 0.12126085506318 0.50000000000000 0.75000000000000 22.990 > 17 32 Na 0.62126085506318 0.50000000000000 0.75000000000000 22.990 > 17 33 Na 0.37873914493682 0.37873914493682 0.00000000000000 22.990 > 33 34 Na 0.87873914493682 0.37873914493682 0.00000000000000 22.990 > 33 35 Na 0.37873914493682 0.87873914493682 0.00000000000000 22.990 > 33 36 Na 0.87873914493682 0.87873914493682 0.00000000000000 22.990 > 33 37 Na 0.37873914493682 0.37873914493682 0.25000000000000 22.990 > 33 38 Na 0.87873914493682 0.37873914493682 0.25000000000000 22.990 > 33 39 Na 0.37873914493682 0.87873914493682 0.25000000000000 22.990 > 33 40 Na 0.87873914493682 0.87873914493682 0.25000000000000 22.990 > 33 41 Na 0.37873914493682 0.37873914493682 0.50000000000000 22.990 > 33 42 Na 0.87873914493682 0.37873914493682 0.50000000000000 22.990 > 33 43 Na 0.37873914493682 0.87873914493682 0.50000000000000 22.990 > 33 44 Na 0.87873914493682 0.87873914493682 0.50000000000000 22.990 > 33 45 Na 0.37873914493682 0.37873914493682 0.75000000000000 22.990 > 33 46 Na 0.87873914493682 0.37873914493682 0.75000000000000 22.990 > 33 47 Na 0.37873914493682 0.87873914493682 0.75000000000000 22.990 > 33 48 Na 0.87873914493682 0.87873914493682 0.75000000000000 22.990 > 33 49 P 0.33333333333333 0.16666666666667 0.00000000000000 30.974 > 49 50 P 0.83333333333333 0.16666666666667 0.00000000000000 30.974 > 49 51 P 0.33333333333333 0.66666666666667 0.00000000000000 30.974 > 49 52 P 0.83333333333333 0.66666666666667 0.00000000000000 30.974 > 49 53 P 0.33333333333333 0.16666666666667 0.25000000000000 30.974 > 49 54 P 0.83333333333333 0.16666666666667 0.25000000000000 30.974 > 49 55 P 0.33333333333333 0.66666666666667 0.25000000000000 30.974 > 49 56 P 0.83333333333333 0.66666666666667 0.25000000000000 30.974 > 49 57 P 0.33333333333333 0.16666666666667 0.50000000000000 30.974 > 49 58 P 0.83333333333333 0.16666666666667 0.50000000000000 30.974 > 49 59 P 0.33333333333333 0.66666666666667 0.50000000000000 30.974 > 49 60 P 0.83333333333333 0.66666666666667 0.50000000000000 30.974 > 49 61 P 0.33333333333333 0.16666666666667 0.75000000000000 30.974 > 49 62 P 0.83333333333333 0.16666666666667 0.75000000000000 30.974 > 49 63 P 0.33333333333333 0.66666666666667 0.75000000000000 30.974 > 49 64 P 0.83333333333333 0.66666666666667 0.75000000000000 30.974 > 49 65 P 0.00000000000000 0.00000000000000 0.12500000000000 30.974 > 65 66 P 0.50000000000000 0.00000000000000 0.12500000000000 30.974 > 65 67 P 0.00000000000000 0.50000000000000 0.12500000000000 30.974 > 65 68 P 0.50000000000000 0.50000000000000 0.12500000000000 30.974 > 65 69 P 0.00000000000000 0.00000000000000 0.37500000000000 30.974 > 65 70 P 0.50000000000000 0.00000000000000 0.37500000000000 30.974 > 65 71 P 0.00000000000000 0.50000000000000 0.37500000000000 30.974 > 65 72 P 0.50000000000000 0.50000000000000 0.37500000000000 30.974 > 65 73 P 0.00000000000000 0.00000000000000 0.62500000000000 30.974 > 65 74 P 0.50000000000000 0.00000000000000 0.62500000000000 30.974 > 65 75 P 0.00000000000000 0.50000000000000 0.62500000000000 30.974 > 65 76 P 0.50000000000000 0.50000000000000 0.62500000000000 30.974 > 65 77 P 0.00000000000000 0.00000000000000 0.87500000000000 30.974 > 65 78 P 0.50000000000000 0.00000000000000 0.87500000000000 30.974 > 65 79 P 0.00000000000000 0.50000000000000 0.87500000000000 30.974 > 65 80 P 0.50000000000000 0.50000000000000 0.87500000000000 30.974 > 65 81 P 0.16666666666667 0.33333333333333 0.00000000000000 30.974 > 81 82 P 0.66666666666667 0.33333333333333 0.00000000000000 30.974 > 81 83 P 0.16666666666667 0.83333333333333 0.00000000000000 30.974 > 81 84 P 0.66666666666667 0.83333333333333 0.00000000000000 30.974 > 81 85 P 0.16666666666667 0.33333333333333 0.25000000000000 30.974 > 81 86 P 0.66666666666667 0.33333333333333 0.25000000000000 30.974 > 81 87 P 0.16666666666667 0.83333333333333 0.25000000000000 30.974 > 81 88 P 0.66666666666667 0.83333333333333 0.25000000000000 30.974 > 81 89 P 0.16666666666667 0.33333333333333 0.50000000000000 30.974 > 81 90 P 0.66666666666667 0.33333333333333 0.50000000000000 30.974 > 81 91 P 0.16666666666667 0.83333333333333 0.50000000000000 30.974 > 81 92 P 0.66666666666667 0.83333333333333 0.50000000000000 30.974 > 81 93 P 0.16666666666667 0.33333333333333 0.75000000000000 30.974 > 81 94 P 0.66666666666667 0.33333333333333 0.75000000000000 30.974 > 81 95 P 0.16666666666667 0.83333333333333 0.75000000000000 30.974 > 81 96 P 0.66666666666667 0.83333333333333 0.75000000000000 30.974 > 81 97 Ba 0.20602380523439 0.20602380523439 0.12500000000000 137.327 > 97 98 Ba 0.70602380523439 0.20602380523439 0.12500000000000 137.327 > 97 99 Ba 0.20602380523439 0.70602380523439 0.12500000000000 137.327 > 97 100 Ba 0.70602380523439 0.70602380523439 0.12500000000000 137.327 > 97 101 Ba 0.20602380523439 0.20602380523439 0.37500000000000 137.327 > 97 102 Ba 0.70602380523439 0.20602380523439 0.37500000000000 137.327 > 97 103 Ba 0.20602380523439 0.70602380523439 0.37500000000000 137.327 > 97 104 Ba 0.70602380523439 0.70602380523439 0.37500000000000 137.327 > 97 105 Ba 0.20602380523439 0.20602380523439 0.62500000000000 137.327 > 97 106 Ba 0.70602380523439 0.20602380523439 0.62500000000000 137.327 > 97 107 Ba 0.20602380523439 0.70602380523439 0.62500000000000 137.327 > 97 108 Ba 0.70602380523439 0.70602380523439 0.62500000000000 137.327 > 97 109 Ba 0.20602380523439 0.20602380523439 0.87500000000000 137.327 > 97 110 Ba 0.70602380523439 0.20602380523439 0.87500000000000 137.327 > 97 111 Ba 0.20602380523439 0.70602380523439 0.87500000000000 137.327 > 97 112 Ba 0.70602380523439 0.70602380523439 0.87500000000000 137.327 > 97 113 Ba 0.00000000000000 0.29397619476561 0.12500000000000 137.327 > 113 114 Ba 0.50000000000000 0.29397619476561 0.12500000000000 137.327 > 113 115 Ba 0.00000000000000 0.79397619476561 0.12500000000000 137.327 > 113 116 Ba 0.50000000000000 0.79397619476561 0.12500000000000 137.327 > 113 117 Ba 0.00000000000000 0.29397619476561 0.37500000000000 137.327 > 113 118 Ba 0.50000000000000 0.29397619476561 0.37500000000000 137.327 > 113 119 Ba 0.00000000000000 0.79397619476561 0.37500000000000 137.327 > 113 120 Ba 0.50000000000000 0.79397619476561 0.37500000000000 137.327 > 113 121 Ba 0.00000000000000 0.29397619476561 0.62500000000000 137.327 > 113 122 Ba 0.50000000000000 0.29397619476561 0.62500000000000 137.327 > 113 123 Ba 0.00000000000000 0.79397619476561 0.62500000000000 137.327 > 113 124 Ba 0.50000000000000 0.79397619476561 0.62500000000000 137.327 > 113 125 Ba 0.00000000000000 0.29397619476561 0.87500000000000 137.327 > 113 126 Ba 0.50000000000000 0.29397619476561 0.87500000000000 137.327 > 113 127 Ba 0.00000000000000 0.79397619476561 0.87500000000000 137.327 > 113 128 Ba 0.50000000000000 0.79397619476561 0.87500000000000 137.327 > 113 129 Ba 0.29397619476561 0.00000000000000 0.12500000000000 137.327 > 129 130 Ba 0.79397619476561 0.00000000000000 0.12500000000000 137.327 > 129 131 Ba 0.29397619476561 0.50000000000000 0.12500000000000 137.327 > 129 132 Ba 0.79397619476561 0.50000000000000 0.12500000000000 137.327 > 129 133 Ba 0.29397619476561 0.00000000000000 0.37500000000000 137.327 > 129 134 Ba 0.79397619476561 0.00000000000000 0.37500000000000 137.327 > 129 135 Ba 0.29397619476561 0.50000000000000 0.37500000000000 137.327 > 129 136 Ba 0.79397619476561 0.50000000000000 0.37500000000000 137.327 > 129 137 Ba 0.29397619476561 0.00000000000000 0.62500000000000 137.327 > 129 138 Ba 0.79397619476561 0.00000000000000 0.62500000000000 137.327 > 129 139 Ba 0.29397619476561 0.50000000000000 0.62500000000000 137.327 > 129 140 Ba 0.79397619476561 0.50000000000000 0.62500000000000 137.327 > 129 141 Ba 0.29397619476561 0.00000000000000 0.87500000000000 137.327 > 129 142 Ba 0.79397619476561 0.00000000000000 0.87500000000000 137.327 > 129 143 Ba 0.29397619476561 0.50000000000000 0.87500000000000 137.327 > 129 144 Ba 0.79397619476561 0.50000000000000 0.87500000000000 137.327 > 129----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 9.2610392 0.0000000 0.0000000 0.0000000 9.2610392 0.0000000 0.0000000 0.0000000 11.8842824-------------------------- Born effective charges -------------------------- 1 Na 1.0610002 -0.0606033 0.0000000 -0.0606033 1.1309789 0.0000000 0.0000000 0.0000000 1.0308175 2 Na 1.1659682 0.0000000 0.0000000 0.0000000 1.0260109 0.0000000 0.0000000 0.0000000 1.0308175 3 Na 1.0610002 0.0606033 0.0000000 0.0606033 1.1309789 0.0000000 0.0000000 0.0000000 1.0308175 4 P -3.2820814 -0.1805739 0.0000000 0.1805739 -3.2820814 0.0000000 0.0000000 0.0000000 -4.8711272 5 P -3.6399123 -0.0000000 0.0000000 0.0000000 -3.6399123 0.0000000 0.0000000 0.0000000 -2.7371986 6 P -3.2820814 0.1805739 0.0000000 -0.1805739 -3.2820814 0.0000000 0.0000000 0.0000000 -4.8711272 7 Ba 2.4873172 -0.3151439 0.0000000 -0.3151439 2.1234204 0.0000000 0.0000000 0.0000000 3.1290001 8 Ba 2.4873172 0.3151439 0.0000000 0.3151439 2.1234204 0.0000000 0.0000000 0.0000000 3.1290001 9 Ba 1.9414720 0.0000000 0.0000000 0.0000000 2.6692656 0.0000000 0.0000000 0.0000000 3.1290001----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000010 (yyy) 0.00000010 (yyy) 0.00000010 (yyy)Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- 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 ... [ 7 7 11 ]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: 0.66, Number of G-points: 271, Lambda: 0.22Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/48) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48Calculating 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 1.994 ( -0.000 0.000 0.000) 0.000 1.994 ( 0.000 0.000 0.000) 0.000 2.244 ( 0.000 0.000 0.000) 0.000 2.428 ( 0.000 0.000 0.000) 0.000 2.428 ( 0.000 0.000 0.000) 0.000 2.896 ( 0.000 0.000 0.000) 0.000 3.844 ( 0.000 -0.000 0.000) 0.000 3.879 ( 0.000 0.000 0.000) 0.000 3.879 ( 0.000 0.000 0.000) 0.000 4.084 ( 0.000 -0.000 0.000) 0.000 4.657 ( -0.000 0.000 0.000) 0.000 4.799 ( 0.000 0.000 0.000) 0.000 4.799 ( 0.000 0.000 0.000) 0.000 4.854 ( -0.000 0.000 0.000) 0.000 4.854 ( 0.000 0.000 0.000) 0.000 4.986 ( -0.000 0.000 0.000) 0.000 4.986 ( 0.000 0.000 0.000) 0.000 5.032 ( 0.000 0.000 0.000) 0.000 5.422 ( -0.000 0.000 0.000) 0.000 5.422 ( -0.000 0.000 0.000) 0.000 5.839 ( 0.000 -0.000 0.000) 0.000 5.859 ( -0.000 0.000 0.000) 0.000 6.208 ( -0.000 0.000 0.000) 0.000 6.208 ( -0.000 0.000 0.000) 0.000======================= Grid point 1 (2/48) =======================q-point: ( 0.14 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.463 ( 19.022 10.982 0.000) 21.964 0.568 ( 22.566 13.028 0.000) 26.057 0.824 ( 33.212 19.175 0.000) 38.350 1.977 ( -1.561 -0.901 0.000) 1.802 1.987 ( -0.438 -0.253 0.000) 0.506 2.133 ( -7.446 -4.299 0.000) 8.598 2.351 ( -5.938 -3.428 0.000) 6.857 2.532 ( 4.970 2.869 0.000) 5.738 2.928 ( 2.388 1.379 0.000) 2.757 3.858 ( -1.520 -0.878 0.000) 1.755 3.901 ( 3.254 1.879 0.000) 3.757 3.952 ( -4.515 -2.607 0.000) 5.214 4.067 ( 0.005 0.003 0.000) 0.006 4.489 ( -11.062 -6.387 0.000) 12.774 4.722 ( -8.153 -4.707 0.000) 9.414 4.782 ( -1.396 -0.806 0.000) 1.612 4.826 ( 2.035 1.175 0.000) 2.350 5.013 ( -0.530 -0.306 0.000) 0.612 5.028 ( -0.424 -0.245 0.000) 0.490 5.101 ( 6.403 3.697 0.000) 7.393 5.190 ( -2.006 -1.158 0.000) 2.317 5.380 ( -2.316 -1.337 0.000) 2.675 5.797 ( -3.458 -1.997 0.000) 3.993 5.849 ( -0.726 -0.419 0.000) 0.838 6.292 ( 5.200 3.002 0.000) 6.004 6.346 ( 10.374 5.990 0.000) 11.979 7.149 ( -0.304 -0.176 0.000) 0.351======================= Grid point 2 (3/48) =======================q-point: ( 0.29 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.912 ( 17.844 10.302 0.000) 20.604 1.072 ( 18.903 10.913 0.000) 21.827 1.574 ( 27.554 15.909 0.000) 31.817 1.907 ( -4.534 -2.618 0.000) 5.235 1.932 ( -7.909 -4.566 0.000) 9.132 1.977 ( -0.345 -0.199 0.000) 0.398 2.160 ( -9.437 -5.448 0.000) 10.897 2.624 ( 1.579 0.912 0.000) 1.824 2.997 ( 3.116 1.799 0.000) 3.598 3.797 ( -6.552 -3.783 0.000) 7.565 3.830 ( -1.577 -0.910 0.000) 1.821 3.894 ( -2.871 -1.657 0.000) 3.315 4.183 ( 8.387 4.842 0.000) 9.684 4.212 ( -10.708 -6.182 0.000) 12.365 4.507 ( -8.835 -5.101 0.000) 10.202 4.733 ( -2.634 -1.521 0.000) 3.042 4.883 ( 2.396 1.383 0.000) 2.766 4.935 ( -3.335 -1.925 0.000) 3.851 5.009 ( -1.130 -0.653 0.000) 1.305 5.173 ( -1.102 -0.636 0.000) 1.272 5.257 ( 5.827 3.364 0.000) 6.728 5.373 ( 1.977 1.141 0.000) 2.283 5.689 ( -5.000 -2.887 0.000) 5.774 5.828 ( -0.953 -0.550 0.000) 1.101 6.402 ( 3.351 1.935 0.000) 3.870 6.627 ( 11.680 6.744 0.000) 13.487 7.124 ( -1.998 -1.153 0.000) 2.307======================= Grid point 3 (4/48) =======================q-point: ( 0.43 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.293 ( 11.867 6.852 0.000) 13.703 1.471 ( 13.999 8.082 0.000) 16.165 1.730 ( -4.485 -2.589 0.000) 5.179 1.747 ( -8.873 -5.123 0.000) 10.246 1.901 ( -7.924 -4.575 0.000) 9.150 1.971 ( -0.117 -0.068 0.000) 0.135 2.213 ( 18.887 10.904 0.000) 21.809 2.560 ( -7.662 -4.424 0.000) 8.847 3.063 ( 1.814 1.047 0.000) 2.094 3.646 ( -4.205 -2.428 0.000) 4.855 3.824 ( 0.419 0.242 0.000) 0.484 3.832 ( -1.565 -0.904 0.000) 1.807 4.014 ( -4.887 -2.821 0.000) 5.643 4.341 ( -4.026 -2.325 0.000) 4.649 4.378 ( 6.108 3.527 0.000) 7.053 4.658 ( -3.073 -1.774 0.000) 3.548 4.899 ( -0.032 -0.019 0.000) 0.037 4.933 ( 1.521 0.878 0.000) 1.756 4.978 ( -1.213 -0.700 0.000) 1.400 5.124 ( -2.010 -1.161 0.000) 2.321 5.380 ( 3.835 2.214 0.000) 4.428 5.427 ( 1.465 0.846 0.000) 1.692 5.580 ( -3.420 -1.974 0.000) 3.949 5.809 ( -0.445 -0.257 0.000) 0.514 6.451 ( 0.885 0.511 0.000) 1.021 6.877 ( 8.669 5.005 0.000) 10.010 7.042 ( -4.995 -2.884 0.000) 5.768======================= Grid point 8 (5/48) =======================q-point: ( 0.14 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.763 ( 9.700 16.800 0.000) 19.399 0.946 ( 11.580 20.058 0.000) 23.160 1.405 ( 17.783 30.801 0.000) 35.566 1.953 ( -1.199 -2.077 0.000) 2.398 1.960 ( -1.048 -1.815 0.000) 2.096 1.985 ( -5.115 -8.859 0.000) 10.230 2.199 ( -5.892 -10.205 0.000) 11.784 2.639 ( 3.384 5.862 0.000) 6.768 2.966 ( 0.992 1.718 0.000) 1.984 3.820 ( -1.287 -2.228 0.000) 2.573 3.867 ( -3.211 -5.562 0.000) 6.422 3.910 ( -1.278 -2.214 0.000) 2.556 4.133 ( 4.217 7.305 0.000) 8.435 4.226 ( -7.733 -13.394 0.000) 15.466 4.743 ( -1.363 -2.360 0.000) 2.725 4.751 ( -1.254 -2.173 0.000) 2.509 4.819 ( -4.621 -8.005 0.000) 9.243 4.867 ( 1.378 2.386 0.000) 2.755 5.016 ( -0.542 -0.939 0.000) 1.084 5.179 ( 0.147 0.255 0.000) 0.294 5.225 ( 2.195 3.802 0.000) 4.390 5.372 ( 0.953 1.651 0.000) 1.907 5.707 ( -3.461 -5.995 0.000) 6.922 5.834 ( -0.564 -0.976 0.000) 1.127 6.446 ( 4.344 7.524 0.000) 8.688 6.495 ( 5.527 9.574 0.000) 11.055 7.135 ( -0.808 -1.400 0.000) 1.617======================= Grid point 9 (6/48) =======================q-point: ( 0.29 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.128 ( 13.609 10.754 0.000) 17.345 1.344 ( 11.960 13.863 0.000) 18.309 1.734 ( -3.937 -7.984 0.000) 8.902 1.855 ( -6.830 -2.186 0.000) 7.171 1.940 ( 1.334 -3.532 0.000) 3.776 1.949 ( -7.083 -10.514 0.000) 12.677 2.077 ( 15.535 20.829 0.000) 25.984 2.709 ( -4.752 6.030 0.000) 7.678 2.995 ( 3.243 -2.732 0.000) 4.240 3.721 ( -6.200 -2.746 0.000) 6.781 3.795 ( 0.923 -3.029 0.000) 3.166 3.846 ( -1.878 -2.554 0.000) 3.170 3.995 ( -3.518 -10.259 0.000) 10.846 4.321 ( 6.244 7.738 0.000) 9.943 4.552 ( -13.128 5.513 0.000) 14.239 4.690 ( -2.660 -2.682 0.000) 3.778 4.813 ( 6.144 -6.757 0.000) 9.133 4.915 ( 1.519 1.518 0.000) 2.147 4.989 ( -1.018 -1.132 0.000) 1.522 5.126 ( -2.218 -4.199 0.000) 4.749 5.331 ( 4.635 3.393 0.000) 5.744 5.433 ( 1.248 3.668 0.000) 3.875 5.577 ( -3.064 -6.584 0.000) 7.262 5.813 ( -0.542 -0.708 0.000) 0.891 6.532 ( -2.832 8.821 0.000) 9.264 6.738 ( 11.076 3.758 0.000) 11.696 7.078 ( -2.950 -3.395 0.000) 4.497======================= Grid point 10 (7/48) =======================q-point: ( 0.43 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.385 ( -0.982 1.701 0.000) 1.964 1.604 ( 3.965 -6.867 0.000) 7.930 1.652 ( -1.535 2.658 0.000) 3.069 1.657 ( -1.613 2.794 0.000) 3.226 1.774 ( 3.576 -6.194 0.000) 7.152 1.933 ( 2.072 -3.589 0.000) 4.144 2.482 ( -4.822 8.351 0.000) 9.643 2.575 ( -5.116 8.861 0.000) 10.231 3.020 ( 3.024 -5.237 0.000) 6.047 3.636 ( -0.856 1.482 0.000) 1.711 3.792 ( 1.874 -3.246 0.000) 3.749 3.813 ( 0.473 -0.820 0.000) 0.946 3.903 ( 2.900 -5.023 0.000) 5.800 4.449 ( -1.596 2.764 0.000) 3.192 4.455 ( -5.971 10.343 0.000) 11.943 4.627 ( 0.584 -1.011 0.000) 1.168 4.849 ( 2.467 -4.274 0.000) 4.935 4.945 ( -0.067 0.116 0.000) 0.134 4.966 ( 0.146 -0.253 0.000) 0.292 5.066 ( 2.120 -3.671 0.000) 4.239 5.438 ( -1.450 2.511 0.000) 2.899 5.444 ( 1.425 -2.467 0.000) 2.849 5.492 ( 1.076 -1.864 0.000) 2.152 5.804 ( 0.118 -0.204 0.000) 0.236 6.549 ( -4.465 7.733 0.000) 8.930 6.924 ( 2.550 -4.416 0.000) 5.099 6.971 ( -0.082 0.143 0.000) 0.165======================= Grid point 17 (8/48) =======================q-point: ( 0.29 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.370 ( 6.879 11.915 0.000) 13.759 1.558 ( -3.746 -6.489 0.000) 7.492 1.617 ( 6.760 11.709 0.000) 13.521 1.689 ( -6.785 -11.752 0.000) 13.570 1.816 ( -2.445 -4.234 0.000) 4.889 1.829 ( -2.478 -4.292 0.000) 4.956 2.534 ( 11.030 19.105 0.000) 22.061 2.812 ( 0.292 0.506 0.000) 0.584 2.872 ( -4.130 -7.154 0.000) 8.261 3.684 ( -0.672 -1.165 0.000) 1.345 3.724 ( -1.322 -2.290 0.000) 2.644 3.803 ( -0.691 -1.197 0.000) 1.382 3.848 ( -2.062 -3.572 0.000) 4.125 4.479 ( 3.824 6.624 0.000) 7.649 4.617 ( -2.420 -4.192 0.000) 4.840 4.658 ( 1.094 1.895 0.000) 2.189 4.729 ( 0.416 0.721 0.000) 0.833 4.943 ( 0.598 1.035 0.000) 1.195 4.966 ( -0.590 -1.022 0.000) 1.180 5.019 ( -2.787 -4.828 0.000) 5.575 5.368 ( -0.175 -0.303 0.000) 0.350 5.488 ( -0.460 -0.797 0.000) 0.920 5.490 ( 0.723 1.252 0.000) 1.445 5.802 ( -0.187 -0.324 0.000) 0.374 6.698 ( 2.987 5.173 0.000) 5.973 6.796 ( 1.339 2.320 0.000) 2.679 6.990 ( -2.426 -4.202 0.000) 4.852======================= Grid point 55 (9/48) =======================q-point: ( 0.00 0.00 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.523 ( 0.000 -0.000 26.069) 26.069 0.523 ( 0.000 -0.000 26.069) 26.069 0.870 ( 0.000 -0.000 43.164) 43.164 2.002 ( 0.000 0.000 0.759) 0.759 2.002 ( -0.000 0.000 0.759) 0.759 2.247 ( 0.000 -0.000 0.336) 0.336 2.418 ( 0.000 -0.000 -1.054) 1.054 2.418 ( 0.000 0.000 -1.054) 1.054 2.898 ( 0.000 0.000 0.249) 0.249 3.851 ( 0.000 0.000 -2.635) 2.635 3.851 ( 0.000 -0.000 -2.635) 2.635 4.182 ( 0.000 -0.000 11.385) 11.385 4.624 ( 0.000 0.000 -3.303) 3.303 4.813 ( -0.000 0.000 1.378) 1.378 4.813 ( 0.000 0.000 1.378) 1.378 4.884 ( 0.000 0.000 2.545) 2.545 4.884 ( 0.000 0.000 2.545) 2.545 5.010 ( 0.000 0.000 2.400) 2.400 5.010 ( 0.000 0.000 2.400) 2.400 5.043 ( 0.000 0.000 0.929) 0.929 5.412 ( 0.000 0.000 -0.910) 0.910 5.412 ( 0.000 -0.000 -0.910) 0.910 5.423 ( 0.000 0.000 8.388) 8.388 5.812 ( 0.000 0.000 -2.610) 2.610 6.146 ( 0.000 0.000 -6.343) 6.343 6.146 ( -0.000 -0.000 -6.343) 6.343 7.276 ( 0.000 0.000 3.116) 3.116======================= Grid point 56 (10/48) =======================q-point: ( 0.14 0.00 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.685 ( 13.731 7.928 15.545) 22.205 0.687 ( 12.400 7.159 17.977) 22.983 1.216 ( 22.135 12.780 30.195) 39.560 1.985 ( -1.539 -0.889 0.748) 1.929 1.995 ( -0.459 -0.265 0.838) 0.992 2.123 ( -7.230 -4.174 0.091) 8.349 2.348 ( -5.418 -3.128 -0.335) 6.265 2.516 ( 4.956 2.861 -1.605) 5.944 2.923 ( 1.862 1.075 -0.480) 2.203 3.835 ( -1.146 -0.662 -2.104) 2.486 3.856 ( -0.277 -0.160 -2.908) 2.925 4.113 ( -4.540 -2.621 11.989) 13.085 4.433 ( -12.605 -7.278 2.378) 14.748 4.564 ( -10.011 -5.780 19.881) 22.997 4.747 ( -7.932 -4.580 2.472) 9.487 4.808 ( -1.321 -0.763 2.164) 2.648 4.831 ( 0.973 0.562 0.339) 1.173 5.031 ( -0.607 -0.351 0.646) 0.954 5.046 ( 0.086 0.050 3.189) 3.191 5.121 ( 5.960 3.441 1.765) 7.104 5.234 ( -2.969 -1.714 4.536) 5.685 5.371 ( -2.278 -1.315 -0.692) 2.720 5.747 ( 2.044 1.180 -3.905) 4.563 5.791 ( 2.510 1.449 -3.305) 4.395 6.230 ( 5.191 2.997 -6.317) 8.708 6.287 ( 10.568 6.101 -5.928) 13.566 7.173 ( -4.596 -2.654 2.693) 5.951======================= Grid point 57 (11/48) =======================q-point: ( 0.29 0.00 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.022 ( 14.810 8.551 10.451) 20.042 1.091 ( 17.258 9.964 3.668) 20.263 1.767 ( 20.060 11.582 16.247) 28.293 1.912 ( -3.834 -2.214 1.011) 4.542 1.936 ( -5.930 -3.424 0.584) 6.872 1.996 ( -0.548 -0.316 1.908) 2.010 2.173 ( -8.721 -5.035 1.234) 10.146 2.603 ( 1.545 0.892 -2.134) 2.781 2.977 ( 2.383 1.376 -2.023) 3.415 3.782 ( -4.383 -2.530 -0.309) 5.070 3.819 ( -0.759 -0.438 -0.802) 1.188 4.036 ( -2.265 -1.308 12.376) 12.649 4.170 ( -9.197 -5.310 -1.560) 10.734 4.426 ( -2.523 -1.457 15.509) 15.780 4.541 ( -7.133 -4.118 4.309) 9.295 4.765 ( -2.322 -1.341 2.847) 3.911 4.852 ( 0.490 0.283 -2.097) 2.172 4.991 ( -2.354 -1.359 5.061) 5.745 5.011 ( -1.064 -0.614 0.567) 1.352 5.196 ( -1.254 -0.724 2.097) 2.549 5.277 ( 5.374 3.102 1.814) 6.464 5.360 ( 1.590 0.918 -0.938) 2.062 5.658 ( -4.714 -2.722 -2.806) 6.124 5.861 ( 0.887 0.512 2.388) 2.598 6.340 ( 3.486 2.012 -6.147) 7.347 6.574 ( 11.921 6.882 -5.361) 14.772 7.091 ( -2.975 -1.717 -2.444) 4.216======================= Grid point 58 (12/48) =======================q-point: ( 0.43 0.00 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.346 ( 9.893 5.712 5.091) 12.506 1.467 ( 13.387 7.729 0.303) 15.461 1.739 ( -7.107 -4.103 0.652) 8.232 1.775 ( -5.581 -3.222 3.291) 7.236 1.953 ( -7.241 -4.180 4.195) 9.354 1.988 ( -0.012 -0.007 1.666) 1.666 2.273 ( 15.935 9.200 5.627) 19.241 2.553 ( -6.332 -3.656 -0.825) 7.358 3.026 ( 1.300 0.751 -3.666) 3.962 3.688 ( -2.392 -1.381 4.417) 5.210 3.822 ( 0.567 0.327 0.092) 0.661 3.976 ( -1.831 -1.057 12.583) 12.759 4.005 ( -4.071 -2.351 -0.005) 4.701 4.321 ( -3.951 -2.281 0.729) 4.620 4.535 ( 3.726 2.151 11.048) 11.856 4.693 ( -3.293 -1.901 3.410) 5.108 4.867 ( 1.100 0.635 -2.101) 2.455 4.951 ( -1.449 -0.837 1.378) 2.167 4.991 ( -0.434 -0.250 1.713) 1.785 5.149 ( -1.633 -0.943 2.561) 3.180 5.385 ( 3.076 1.776 0.454) 3.581 5.405 ( 1.256 0.725 -1.888) 2.380 5.562 ( -2.703 -1.561 -1.584) 3.500 5.865 ( -0.098 -0.056 4.656) 4.658 6.393 ( 0.991 0.572 -5.784) 5.896 6.829 ( 8.863 5.117 -4.795) 11.302 6.998 ( -5.182 -2.992 -4.175) 7.296======================= Grid point 63 (13/48) =======================q-point: ( 0.14 0.14 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.904 ( 7.664 13.275 12.985) 20.089 0.986 ( 10.307 17.853 5.814) 21.419 1.631 ( 13.342 23.108 19.411) 32.997 1.958 ( -1.293 -2.240 0.529) 2.640 1.959 ( -2.550 -4.417 0.140) 5.102 2.001 ( -2.698 -4.673 1.924) 5.729 2.210 ( -5.386 -9.330 0.973) 10.817 2.615 ( 3.073 5.322 -2.380) 6.590 2.952 ( 0.706 1.223 -1.419) 2.002 3.808 ( -0.886 -1.534 -1.049) 2.059 3.827 ( -1.909 -3.306 -1.909) 4.269 4.052 ( -1.287 -2.230 12.250) 12.517 4.214 ( -7.428 -12.865 -1.224) 14.906 4.405 ( -1.534 -2.656 18.996) 19.242 4.749 ( -2.019 -3.497 1.556) 4.327 4.788 ( -0.624 -1.082 2.559) 2.848 4.793 ( -2.607 -4.515 -1.303) 5.374 4.944 ( -0.413 -0.716 7.155) 7.202 5.016 ( -0.665 -1.152 0.242) 1.352 5.204 ( 0.226 0.391 2.210) 2.256 5.252 ( 1.646 2.851 2.687) 4.250 5.354 ( 0.804 1.393 -1.570) 2.248 5.672 ( -3.482 -6.031 -3.075) 7.613 5.852 ( 1.011 1.751 1.023) 2.266 6.385 ( 4.536 7.857 -6.073) 10.918 6.440 ( 5.616 9.728 -5.470) 12.494 7.110 ( -1.711 -2.964 -1.453) 3.718======================= Grid point 64 (14/48) =======================q-point: ( 0.29 0.14 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 270Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.208 ( 11.532 9.586 7.716) 16.864 1.355 ( 11.012 13.468 1.673) 17.477 1.761 ( -3.877 -7.971 2.446) 9.195 1.859 ( -6.993 -3.012 0.630) 7.640 1.956 ( 1.064 -3.592 1.779) 4.147 1.990 ( -5.971 -10.059 3.400) 12.182 2.165 ( 13.291 19.069 8.353) 24.699 2.681 ( -3.906 5.401 -2.868) 7.256 2.969 ( 2.401 -2.768 -2.608) 4.498 3.734 ( -3.829 -1.605 2.198) 4.698 3.793 ( 1.037 -2.161 0.246) 2.410 3.987 ( -3.645 -8.352 1.425) 9.224 4.004 ( -2.008 -3.003 11.720) 12.264 4.412 ( -0.335 2.524 5.969) 6.490 4.595 ( -7.994 4.480 5.053) 10.465 4.714 ( -1.940 -3.510 2.390) 4.669 4.817 ( 3.862 -2.694 0.619) 4.750 4.961 ( 0.341 0.242 4.731) 4.749 4.989 ( -0.524 -1.245 0.445) 1.423 5.148 ( -2.284 -4.244 1.924) 5.190 5.338 ( 4.274 1.993 0.630) 4.758 5.415 ( 1.111 3.718 -1.701) 4.237 5.544 ( -2.556 -6.634 -2.929) 7.689 5.863 ( 0.002 -0.231 4.116) 4.123 6.480 ( -2.820 9.510 -5.272) 11.233 6.687 ( 11.302 3.944 -5.044) 12.990 7.036 ( -3.164 -3.780 -3.856) 6.258======================= Grid point 65 (15/48) =======================q-point: ( 0.43 0.14 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.423 ( -1.034 1.790 3.613) 4.163 1.629 ( 2.483 -4.301 2.320) 5.481 1.634 ( -1.604 2.779 -0.363) 3.229 1.697 ( -0.343 0.593 4.001) 4.059 1.837 ( 3.182 -5.511 5.038) 8.116 1.953 ( 1.958 -3.391 1.937) 4.368 2.507 ( -4.236 7.336 2.192) 8.750 2.567 ( -4.496 7.788 -0.982) 9.046 2.981 ( 2.880 -4.989 -3.719) 6.857 3.686 ( -0.677 1.172 5.019) 5.199 3.795 ( 1.492 -2.585 0.897) 3.116 3.905 ( 2.754 -4.770 0.131) 5.509 3.964 ( 0.204 -0.353 14.000) 14.006 4.397 ( -3.990 6.912 -0.833) 8.024 4.608 ( -2.476 4.289 9.759) 10.944 4.643 ( 1.296 -2.245 1.590) 3.041 4.857 ( 1.065 -1.844 0.843) 2.291 4.944 ( -0.246 0.426 0.245) 0.549 4.984 ( 0.056 -0.097 2.060) 2.063 5.093 ( 2.228 -3.859 2.733) 5.227 5.419 ( 1.986 -3.439 -2.272) 4.575 5.435 ( -1.285 2.226 -0.374) 2.598 5.469 ( 1.089 -1.887 -2.090) 3.019 5.861 ( 0.164 -0.284 4.823) 4.834 6.502 ( -4.843 8.389 -4.853) 10.834 6.884 ( 2.327 -4.031 -3.995) 6.134 6.918 ( 0.199 -0.345 -5.133) 5.148======================= Grid point 72 (16/48) =======================q-point: ( 0.29 0.29 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.425 ( 6.086 10.540 5.355) 13.297 1.553 ( -0.170 -0.294 0.245) 0.418 1.671 ( 3.586 6.211 4.579) 8.509 1.718 ( -5.907 -10.232 2.775) 12.136 1.839 ( -2.716 -4.704 2.480) 5.971 1.859 ( -2.379 -4.120 2.884) 5.564 2.551 ( 9.351 16.197 1.433) 18.758 2.768 ( 0.198 0.342 -4.197) 4.215 2.855 ( -3.810 -6.599 -1.725) 7.812 3.718 ( -0.126 -0.218 3.832) 3.840 3.747 ( -0.812 -1.407 2.338) 2.847 3.850 ( -1.989 -3.445 0.233) 3.985 3.960 ( -0.837 -1.451 14.679) 14.774 4.492 ( 2.298 3.981 0.766) 4.660 4.602 ( -2.055 -3.559 -0.331) 4.123 4.713 ( 1.817 3.148 5.277) 6.408 4.793 ( 0.174 0.302 5.031) 5.043 4.965 ( -0.204 -0.353 0.109) 0.422 4.979 ( 0.360 0.624 3.890) 3.956 5.038 ( -2.964 -5.133 1.931) 6.234 5.328 ( -1.252 -2.169 -3.747) 4.507 5.473 ( 0.044 0.077 -1.317) 1.320 5.474 ( 0.805 1.394 -1.602) 2.271 5.857 ( -0.138 -0.239 4.736) 4.744 6.661 ( 3.255 5.638 -3.802) 7.539 6.753 ( 1.856 3.214 -4.356) 5.723 6.935 ( -2.986 -5.171 -5.185) 7.908======================= Grid point 110 (17/48) =======================q-point: ( 0.00 0.00 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.007 ( 0.000 0.000 23.127) 23.127 1.007 ( 0.000 0.000 23.127) 23.127 1.666 ( 0.000 0.000 37.759) 37.759 2.020 ( 0.000 -0.000 0.987) 0.987 2.020 ( 0.000 0.000 0.987) 0.987 2.259 ( 0.000 -0.000 0.864) 0.864 2.385 ( 0.000 0.000 -2.224) 2.224 2.385 ( 0.000 0.000 -2.224) 2.224 2.906 ( 0.000 0.000 0.519) 0.519 3.793 ( -0.000 0.000 -2.855) 2.855 3.793 ( -0.000 -0.000 -2.855) 2.855 4.425 ( 0.000 0.000 11.772) 11.772 4.536 ( 0.000 0.000 -5.389) 5.389 4.834 ( 0.000 0.000 -0.006) 0.006 4.834 ( 0.000 0.000 -0.006) 0.006 4.943 ( 0.000 0.000 3.388) 3.388 4.943 ( 0.000 0.000 3.388) 3.388 5.059 ( 0.000 0.000 0.436) 0.436 5.070 ( 0.000 -0.000 3.404) 3.404 5.070 ( 0.000 0.000 3.404) 3.404 5.398 ( 0.000 0.000 -0.115) 0.115 5.398 ( 0.000 0.000 -0.115) 0.115 5.652 ( 0.000 0.000 14.335) 14.335 5.745 ( 0.000 0.000 -4.179) 4.179 5.966 ( 0.000 0.000 -11.634) 11.634 5.966 ( 0.000 -0.000 -11.634) 11.634 7.338 ( 0.000 -0.000 2.446) 2.446======================= Grid point 111 (18/48) =======================q-point: ( 0.14 0.00 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.047 ( 4.481 2.587 20.008) 20.666 1.083 ( 6.036 3.485 20.425) 21.582 1.827 ( 11.161 6.444 29.746) 32.418 2.004 ( -1.353 -0.781 1.207) 1.974 2.017 ( -0.393 -0.227 1.435) 1.505 2.141 ( -6.437 -3.716 1.934) 7.681 2.336 ( -3.946 -2.278 -1.038) 4.674 2.470 ( 4.115 2.376 -3.074) 5.659 2.911 ( 0.395 0.228 -0.699) 0.835 3.790 ( -0.114 -0.066 -2.062) 2.066 3.806 ( 0.736 0.425 -1.868) 2.052 4.356 ( -6.011 -3.471 8.656) 11.095 4.391 ( -8.102 -4.678 -0.460) 9.367 4.802 ( -5.244 -3.028 2.413) 6.518 4.824 ( -4.022 -2.322 1.551) 4.896 4.842 ( -1.758 -1.015 1.663) 2.624 4.867 ( -3.376 -1.949 6.940) 7.960 5.044 ( -0.914 -0.528 0.687) 1.259 5.134 ( 3.570 2.061 4.515) 6.114 5.157 ( 3.829 2.211 2.155) 4.919 5.336 ( -2.815 -1.625 4.125) 5.252 5.371 ( -1.424 -0.822 1.155) 2.010 5.693 ( -3.530 -2.038 -3.711) 5.513 5.765 ( 6.428 3.711 3.901) 8.385 6.053 ( 5.427 3.133 -11.412) 13.019 6.123 ( 11.329 6.541 -10.321) 16.663 7.232 ( -7.306 -4.218 2.453) 8.786======================= Grid point 112 (19/48) =======================q-point: ( 0.29 0.00 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.239 ( 10.569 6.102 10.885) 16.353 1.277 ( 9.330 5.387 14.472) 18.042 1.915 ( -5.834 -3.368 1.368) 6.874 1.957 ( -4.101 -2.368 1.585) 4.993 2.025 ( 0.758 0.438 3.161) 3.280 2.156 ( 9.933 5.735 16.555) 20.140 2.207 ( -5.808 -3.354 2.956) 7.329 2.541 ( 1.369 0.790 -4.214) 4.501 2.922 ( 0.445 0.257 -3.438) 3.476 3.797 ( 0.920 0.531 0.725) 1.286 3.816 ( 0.206 0.119 2.177) 2.189 4.124 ( -8.914 -5.146 -2.430) 10.575 4.309 ( -1.417 -0.818 13.216) 13.317 4.572 ( -10.163 -5.868 3.395) 12.217 4.736 ( -3.509 -2.026 10.007) 10.796 4.816 ( -1.380 -0.797 0.557) 1.688 4.825 ( -0.328 -0.189 1.096) 1.160 5.021 ( -0.877 -0.506 1.202) 1.572 5.147 ( -2.573 -1.485 8.851) 9.336 5.232 ( 1.184 0.684 1.260) 1.859 5.322 ( 1.954 1.128 3.119) 3.849 5.365 ( 0.898 0.518 1.813) 2.088 5.587 ( -4.131 -2.385 -4.303) 6.424 5.899 ( 3.816 2.203 1.686) 4.718 6.171 ( 3.854 2.225 -10.831) 11.709 6.426 ( 12.555 7.248 -9.346) 17.248 7.054 ( -6.826 -3.941 -1.494) 8.023======================= Grid point 113 (20/48) =======================q-point: ( 0.43 0.00 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.459 ( 5.085 2.936 5.387) 7.968 1.523 ( 10.953 6.323 6.287) 14.124 1.767 ( -7.242 -4.181 2.393) 8.698 1.865 ( -1.444 -0.833 5.624) 5.866 2.032 ( -0.294 -0.170 2.800) 2.821 2.040 ( -5.410 -3.124 4.517) 7.709 2.394 ( 7.520 4.342 5.409) 10.231 2.525 ( -2.697 -1.557 -1.861) 3.628 2.929 ( 0.089 0.051 -5.979) 5.979 3.814 ( -0.148 -0.085 7.824) 7.826 3.834 ( 1.212 0.700 1.231) 1.864 3.987 ( -2.189 -1.264 -0.149) 2.533 4.287 ( -0.199 -0.115 14.950) 14.952 4.369 ( -5.882 -3.396 5.003) 8.436 4.707 ( 1.477 0.853 5.803) 6.048 4.769 ( -2.523 -1.457 3.039) 4.210 4.842 ( 1.435 0.829 -0.044) 1.658 4.988 ( -2.425 -1.400 2.297) 3.622 5.063 ( -2.291 -1.323 5.508) 6.110 5.232 ( -0.287 -0.166 6.266) 6.275 5.372 ( 0.892 0.515 -1.036) 1.460 5.394 ( 1.279 0.738 0.449) 1.543 5.523 ( -1.213 -0.700 -2.369) 2.752 5.950 ( 0.823 0.475 3.352) 3.484 6.233 ( 1.297 0.749 -10.272) 10.380 6.698 ( 9.655 5.574 -8.221) 13.852 6.895 ( -6.829 -3.943 -5.942) 9.874======================= Grid point 118 (21/48) =======================q-point: ( 0.14 0.14 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.182 ( 5.804 10.053 13.285) 17.642 1.207 ( 4.699 8.139 16.691) 19.155 1.958 ( -3.146 -5.449 3.285) 7.098 1.974 ( -1.350 -2.338 1.137) 2.929 1.998 ( 1.414 2.449 6.267) 6.876 2.115 ( 4.522 7.832 15.650) 18.075 2.232 ( -4.077 -7.062 1.092) 8.227 2.548 ( 2.343 4.058 -4.343) 6.389 2.913 ( -0.154 -0.267 -2.468) 2.487 3.788 ( 0.040 0.070 -0.751) 0.756 3.816 ( 0.258 0.446 1.221) 1.325 4.179 ( -6.626 -11.477 -2.281) 13.447 4.310 ( -1.022 -1.771 12.473) 12.640 4.673 ( -4.639 -8.035 7.460) 11.905 4.786 ( -1.009 -1.748 1.420) 2.468 4.801 ( -2.326 -4.028 3.440) 5.785 4.830 ( -0.167 -0.290 1.329) 1.371 5.032 ( -0.440 -0.762 1.527) 1.762 5.130 ( 0.257 0.445 10.329) 10.342 5.237 ( 0.500 0.865 0.196) 1.018 5.323 ( 0.126 0.218 4.153) 4.160 5.337 ( 0.102 0.177 0.843) 0.867 5.597 ( -3.666 -6.349 -4.531) 8.619 5.870 ( 2.759 4.779 1.526) 5.725 6.216 ( 5.072 8.784 -10.915) 14.901 6.292 ( 5.887 10.197 -9.248) 14.972 7.099 ( -4.190 -7.257 -0.105) 8.380======================= Grid point 119 (22/48) =======================q-point: ( 0.29 0.14 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 270Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.397 ( 6.428 7.510 10.179) 14.189 1.432 ( 8.583 9.767 7.042) 14.787 1.819 ( -2.576 -5.684 3.303) 7.060 1.884 ( -5.710 -3.580 2.003) 7.030 2.003 ( 1.053 -2.592 2.847) 3.991 2.066 ( -4.540 -8.061 4.175) 10.150 2.354 ( 6.707 10.862 9.622) 15.986 2.601 ( -2.070 4.082 -5.057) 6.821 2.898 ( 0.551 -2.918 -4.518) 5.406 3.802 ( 1.348 0.110 1.947) 2.371 3.825 ( 0.006 0.610 6.038) 6.068 3.975 ( -3.237 -7.739 -0.801) 8.426 4.299 ( -0.219 0.605 14.170) 14.184 4.500 ( -7.675 -1.524 4.588) 9.071 4.708 ( -2.086 -2.158 5.335) 6.121 4.773 ( -0.020 -1.041 2.840) 3.025 4.840 ( 0.650 1.505 1.431) 2.176 5.009 ( -1.272 -0.847 2.279) 2.744 5.114 ( -3.434 -0.913 8.737) 9.432 5.197 ( 0.281 -3.998 3.808) 5.528 5.350 ( 3.354 -2.157 0.289) 3.998 5.381 ( 0.873 3.013 -1.209) 3.362 5.476 ( -1.534 -5.690 -3.614) 6.914 5.937 ( 1.297 1.127 2.798) 3.283 6.332 ( -2.765 11.124 -9.488) 14.880 6.549 ( 11.895 4.423 -8.735) 15.407 6.950 ( -4.909 -5.805 -4.552) 8.861======================= Grid point 120 (23/48) =======================q-point: ( 0.43 0.14 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.506 ( -1.145 1.984 4.445) 5.001 1.671 ( -2.106 3.647 4.372) 6.070 1.688 ( 0.769 -1.333 3.748) 4.051 1.805 ( 1.266 -2.192 6.709) 7.170 1.943 ( 2.691 -4.661 5.617) 7.779 2.004 ( 1.675 -2.902 3.117) 4.576 2.532 ( -3.147 5.450 -2.605) 6.811 2.549 ( -2.886 4.999 1.566) 5.982 2.885 ( 2.375 -4.114 -5.865) 7.548 3.816 ( -0.181 0.313 7.004) 7.013 3.827 ( 0.574 -0.995 2.422) 2.681 3.915 ( 2.464 -4.267 1.808) 5.248 4.302 ( -0.496 0.859 18.745) 18.772 4.408 ( -3.559 6.164 1.957) 7.382 4.687 ( 2.039 -3.532 2.967) 5.043 4.765 ( -1.378 2.386 4.835) 5.565 4.874 ( -0.779 1.349 0.568) 1.658 4.970 ( -0.124 0.214 2.346) 2.359 5.056 ( -0.355 0.615 5.436) 5.482 5.184 ( 2.173 -3.765 6.952) 8.200 5.368 ( 3.573 -6.188 -2.731) 7.649 5.422 ( 0.909 -1.574 -2.279) 2.915 5.423 ( -0.805 1.394 -0.890) 1.839 5.952 ( 0.138 -0.238 3.693) 3.704 6.365 ( -5.675 9.830 -8.907) 14.428 6.776 ( 1.971 -3.414 -6.825) 7.881 6.786 ( 0.683 -1.183 -7.908) 8.025======================= Grid point 127 (24/48) =======================q-point: ( 0.29 0.29 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.559 ( 3.829 6.632 7.748) 10.894 1.579 ( 1.453 2.517 2.549) 3.866 1.776 ( 2.485 4.304 5.900) 7.715 1.788 ( -3.405 -5.898 4.343) 8.077 1.916 ( -3.301 -5.717 5.177) 8.390 1.928 ( -2.092 -3.623 3.897) 5.717 2.568 ( 4.922 8.526 -0.414) 9.854 2.670 ( 0.942 1.632 -5.103) 5.440 2.803 ( -3.077 -5.330 -3.646) 7.153 3.811 ( 0.442 0.765 3.966) 4.064 3.831 ( -0.238 -0.412 7.475) 7.490 3.855 ( -1.696 -2.937 0.225) 3.399 4.313 ( 0.126 0.218 19.516) 19.518 4.513 ( 1.453 2.517 2.030) 3.545 4.626 ( -2.372 -4.109 2.784) 5.501 4.813 ( 2.034 3.522 3.657) 5.470 4.878 ( 0.685 1.187 2.692) 3.021 4.983 ( -0.884 -1.531 1.936) 2.622 5.099 ( -1.631 -2.824 4.635) 5.668 5.106 ( -0.770 -1.334 8.989) 9.120 5.238 ( -2.716 -4.705 -5.000) 7.383 5.433 ( 0.832 1.441 -2.326) 2.859 5.442 ( 0.204 0.354 -1.865) 1.910 5.948 ( 0.079 0.136 3.778) 3.781 6.549 ( 3.927 6.802 -7.498) 10.858 6.629 ( 2.807 4.862 -8.111) 9.865 6.809 ( -4.356 -7.544 -7.248) 11.332======================= Grid point 165 (25/48) =======================q-point: ( 0.00 0.00 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.416 ( 0.000 -0.000 18.377) 18.377 1.416 ( 0.000 0.000 18.377) 18.377 2.036 ( -0.000 0.000 0.610) 0.610 2.036 ( 0.000 0.000 0.610) 0.610 2.268 ( 0.000 0.000 4.614) 4.614 2.334 ( 0.000 -0.000 -2.801) 2.801 2.334 ( 0.000 0.000 -2.801) 2.801 2.346 ( 0.000 -0.000 26.865) 26.865 2.918 ( 0.000 0.000 0.675) 0.675 3.754 ( -0.000 0.000 -0.853) 0.853 3.754 ( 0.000 -0.000 -0.853) 0.853 4.424 ( 0.000 -0.000 -5.720) 5.720 4.616 ( 0.000 0.000 8.077) 8.077 4.795 ( 0.000 -0.000 -3.991) 3.991 4.795 ( 0.000 0.000 -3.991) 3.991 5.000 ( 0.000 0.000 1.523) 1.523 5.000 ( 0.000 0.000 1.523) 1.523 5.054 ( 0.000 0.000 -0.925) 0.925 5.132 ( 0.000 0.000 2.873) 2.873 5.132 ( 0.000 -0.000 2.873) 2.873 5.414 ( -0.000 -0.000 1.608) 1.608 5.414 ( 0.000 -0.000 1.608) 1.608 5.645 ( 0.000 0.000 -6.325) 6.325 5.717 ( 0.000 -0.000 -12.682) 12.682 5.717 ( 0.000 0.000 -12.682) 12.682 5.947 ( 0.000 -0.000 15.017) 15.017 7.346 ( 0.000 0.000 -2.034) 2.034======================= Grid point 166 (26/48) =======================q-point: ( 0.14 0.00 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.423 ( 1.048 0.605 17.795) 17.836 1.454 ( 3.084 1.780 17.036) 17.404 2.023 ( -1.312 -0.758 1.025) 1.829 2.036 ( -0.167 -0.096 1.019) 1.037 2.147 ( -6.199 -3.579 2.475) 7.574 2.307 ( -2.157 -1.246 -1.748) 3.043 2.373 ( 2.476 1.430 8.057) 8.550 2.427 ( 3.487 2.013 11.083) 11.792 2.899 ( -1.496 -0.864 -0.458) 1.787 3.766 ( 1.059 0.611 -0.227) 1.243 3.801 ( 3.752 2.166 1.727) 4.664 4.299 ( -8.883 -5.129 -4.368) 11.149 4.561 ( -2.849 -1.645 7.979) 8.630 4.796 ( -0.622 -0.359 -2.179) 2.295 4.802 ( -0.989 -0.571 -3.622) 3.798 4.872 ( -7.737 -4.467 1.220) 9.016 4.972 ( -0.666 -0.384 2.675) 2.783 5.060 ( 0.249 0.144 1.218) 1.251 5.174 ( 2.013 1.162 1.419) 2.723 5.229 ( 5.857 3.382 3.067) 7.426 5.384 ( -1.109 -0.640 1.986) 2.362 5.409 ( 0.097 0.056 2.271) 2.274 5.593 ( -3.900 -2.251 -6.058) 7.548 5.800 ( 5.129 2.961 -12.559) 13.885 5.872 ( 8.334 4.812 -7.520) 12.213 5.976 ( 4.384 2.531 7.131) 8.745 7.243 ( -7.803 -4.505 -1.681) 9.166======================= Grid point 167 (27/48) =======================q-point: ( 0.29 0.00 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.488 ( 4.269 2.464 13.851) 14.702 1.553 ( 4.597 2.654 13.051) 14.089 1.944 ( -4.977 -2.874 1.700) 5.994 1.994 ( -2.379 -1.374 2.133) 3.478 2.077 ( 0.208 0.120 2.416) 2.428 2.235 ( -3.723 -2.150 1.323) 4.498 2.440 ( 2.370 1.368 -3.553) 4.485 2.469 ( 0.299 0.173 10.279) 10.285 2.852 ( -2.217 -1.280 -3.459) 4.304 3.809 ( 2.471 1.427 1.188) 3.091 3.923 ( 5.506 3.179 7.919) 10.155 4.077 ( -7.821 -4.515 -2.225) 9.301 4.521 ( -0.719 -0.415 8.489) 8.529 4.610 ( -9.116 -5.263 0.217) 10.529 4.788 ( 0.052 0.030 -0.938) 0.940 4.829 ( 0.162 0.093 -0.972) 0.990 4.931 ( -3.082 -1.779 7.527) 8.326 5.061 ( -0.265 -0.153 3.005) 3.021 5.205 ( -0.311 -0.180 -0.079) 0.368 5.339 ( 2.474 1.428 7.055) 7.611 5.371 ( -0.075 -0.043 0.538) 0.545 5.420 ( 0.443 0.256 3.224) 3.264 5.497 ( -2.794 -1.613 -4.399) 5.455 5.906 ( 3.421 1.975 -8.075) 8.990 5.975 ( 2.823 1.630 -1.721) 3.686 6.231 ( 12.789 7.384 -9.555) 17.589 7.016 ( -10.125 -5.846 -2.830) 12.029======================= Grid point 168 (28/48) =======================q-point: ( 0.43 0.00 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.571 ( 1.128 0.652 6.456) 6.586 1.676 ( 6.308 3.642 8.277) 11.025 1.832 ( -5.329 -3.077 4.154) 7.424 1.981 ( 2.330 1.345 5.744) 6.343 2.087 ( 0.304 0.176 2.817) 2.838 2.130 ( -4.592 -2.651 4.502) 6.956 2.429 ( -1.220 -0.704 -2.072) 2.506 2.510 ( 1.579 0.911 0.456) 1.879 2.805 ( -1.290 -0.745 -6.348) 6.520 3.872 ( 2.154 1.244 2.544) 3.558 3.908 ( -3.034 -1.752 0.784) 3.590 4.072 ( 2.784 1.608 9.418) 9.952 4.424 ( -3.430 -1.980 4.514) 6.006 4.555 ( 1.025 0.592 6.499) 6.606 4.787 ( -0.189 -0.109 0.537) 0.580 4.820 ( -1.481 -0.855 3.329) 3.743 4.866 ( -0.807 -0.466 4.959) 5.046 5.032 ( -1.919 -1.108 2.051) 3.019 5.170 ( -0.896 -0.517 4.847) 4.957 5.359 ( -0.730 -0.421 1.176) 1.447 5.385 ( 1.623 0.937 5.814) 6.108 5.420 ( -0.612 -0.354 3.514) 3.585 5.471 ( -0.073 -0.042 -2.960) 2.961 5.966 ( 1.404 0.810 -5.191) 5.438 6.026 ( 1.187 0.685 -6.734) 6.872 6.523 ( 11.117 6.418 -9.257) 15.826 6.775 ( -9.819 -5.669 -6.239) 12.941======================= Grid point 173 (29/48) =======================q-point: ( 0.14 0.14 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.467 ( 2.256 3.907 15.031) 15.693 1.522 ( 2.642 4.577 14.916) 15.825 1.988 ( -3.081 -5.337 1.410) 6.322 2.001 ( -1.100 -1.906 1.551) 2.693 2.067 ( -0.932 -1.614 2.543) 3.153 2.245 ( -2.404 -4.165 0.161) 4.811 2.427 ( 2.000 3.464 2.426) 4.678 2.481 ( 1.166 2.019 7.254) 7.619 2.863 ( -1.465 -2.538 -2.424) 3.803 3.788 ( 0.997 1.726 0.894) 2.185 3.888 ( 3.269 5.663 6.199) 9.010 4.129 ( -5.562 -9.634 -2.656) 11.437 4.504 ( -1.716 -2.973 7.282) 8.051 4.712 ( -2.638 -4.570 -1.102) 5.390 4.814 ( 0.155 0.269 -2.651) 2.669 4.864 ( -0.706 -1.222 4.380) 4.602 4.877 ( -1.669 -2.891 3.466) 4.812 5.076 ( 0.469 0.812 2.796) 2.949 5.223 ( 0.146 0.252 -0.632) 0.696 5.291 ( 1.739 3.012 5.697) 6.675 5.383 ( -0.292 -0.506 2.994) 3.051 5.384 ( -0.378 -0.654 1.461) 1.645 5.503 ( -3.154 -5.463 -4.615) 7.816 5.926 ( 1.205 2.087 2.386) 3.391 5.977 ( 5.710 9.889 -12.880) 17.214 6.112 ( 5.602 9.703 -6.681) 13.045 7.081 ( -5.772 -9.998 -2.230) 11.758======================= Grid point 174 (30/48) =======================q-point: ( 0.29 0.14 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 270Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.570 ( 2.215 4.753 9.149) 10.545 1.632 ( 3.905 4.903 10.723) 12.421 1.886 ( -1.311 -2.505 3.573) 4.557 1.937 ( -2.462 -3.422 3.359) 5.390 2.060 ( 1.126 -1.825 2.816) 3.539 2.145 ( -2.849 -5.535 3.596) 7.189 2.485 ( -1.763 2.089 -3.082) 4.120 2.508 ( 1.530 3.456 2.170) 4.358 2.801 ( -1.391 -3.519 -5.065) 6.322 3.842 ( 2.514 1.964 2.526) 4.069 3.943 ( -4.351 -4.502 0.578) 6.288 4.011 ( 3.689 0.944 9.107) 9.871 4.462 ( -0.484 -0.340 3.547) 3.596 4.625 ( -4.888 2.962 5.919) 8.228 4.791 ( -0.640 -2.162 1.583) 2.755 4.828 ( -1.563 0.777 1.918) 2.594 4.880 ( 1.088 -0.737 5.542) 5.695 5.064 ( -2.687 -0.430 2.815) 3.915 5.196 ( -1.779 -0.279 1.903) 2.620 5.327 ( 3.419 -7.259 0.084) 8.024 5.353 ( 0.360 -2.561 5.406) 5.993 5.381 ( -0.317 1.128 1.444) 1.860 5.429 ( -0.029 -2.477 -0.044) 2.478 5.966 ( 1.041 1.618 0.085) 1.925 6.127 ( -2.205 12.306 -10.686) 16.447 6.364 ( 12.261 5.060 -9.615) 16.382 6.859 ( -7.491 -8.670 -4.918) 12.469======================= Grid point 175 (31/48) =======================q-point: ( 0.43 0.14 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.598 ( -1.277 2.213 5.192) 5.787 1.775 ( 0.320 -0.555 5.020) 5.061 1.788 ( -2.208 3.825 6.834) 8.137 1.942 ( 2.074 -3.592 6.771) 7.940 2.050 ( 2.005 -3.473 5.233) 6.593 2.068 ( 1.317 -2.281 3.312) 4.232 2.470 ( -1.847 3.198 -3.442) 5.048 2.552 ( -1.601 2.773 -1.547) 3.556 2.763 ( 1.746 -3.025 -6.381) 7.274 3.871 ( 0.843 -1.460 -0.024) 1.686 3.890 ( -0.336 0.582 4.010) 4.065 4.043 ( 1.949 -3.375 9.257) 10.044 4.476 ( -3.238 5.609 4.964) 8.160 4.598 ( -1.740 3.014 8.010) 8.733 4.771 ( 1.547 -2.680 5.320) 6.154 4.807 ( -1.166 2.019 0.328) 2.354 4.894 ( -0.980 1.698 3.805) 4.281 5.014 ( 0.288 -0.499 1.997) 2.078 5.179 ( -0.693 1.200 5.883) 6.044 5.317 ( 5.562 -9.634 -2.449) 11.391 5.333 ( 1.188 -2.058 5.780) 6.249 5.405 ( 0.195 -0.338 0.319) 0.503 5.409 ( 0.497 -0.861 2.189) 2.404 5.986 ( -0.182 0.315 -0.486) 0.607 6.170 ( -6.362 11.019 -10.220) 16.320 6.622 ( 1.005 -1.741 -8.766) 8.994 6.631 ( 1.940 -3.360 -7.587) 8.521======================= Grid point 182 (32/48) =======================q-point: ( 0.29 0.29 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.653 ( 1.332 2.308 4.906) 5.583 1.708 ( 0.695 1.204 7.184) 7.318 1.889 ( -0.440 -0.762 5.800) 5.866 1.892 ( 2.419 4.190 5.814) 7.564 2.005 ( -1.656 -2.869 3.851) 5.080 2.026 ( -3.202 -5.546 5.702) 8.575 2.510 ( 0.258 0.447 -4.815) 4.842 2.595 ( 2.442 4.230 -3.121) 5.796 2.714 ( -2.465 -4.269 -5.272) 7.217 3.854 ( -1.305 -2.261 -0.108) 2.613 3.902 ( 1.800 3.118 5.018) 6.176 3.993 ( -1.587 -2.749 8.592) 9.160 4.545 ( 3.836 6.644 4.402) 8.846 4.683 ( 0.757 1.311 11.898) 11.994 4.703 ( -2.575 -4.460 4.571) 6.885 4.859 ( 0.796 1.378 2.421) 2.897 4.898 ( 0.767 1.329 -0.214) 1.549 5.019 ( -1.957 -3.390 1.557) 4.213 5.158 ( -3.005 -5.205 -1.614) 6.223 5.216 ( 1.108 1.919 6.231) 6.614 5.296 ( -1.831 -3.172 8.816) 9.547 5.400 ( 0.217 0.375 -0.230) 0.490 5.404 ( -0.088 -0.152 -1.371) 1.382 5.988 ( 0.293 0.508 0.263) 0.643 6.377 ( 4.800 8.314 -9.742) 13.677 6.454 ( 3.293 5.704 -9.282) 11.381 6.661 ( -5.872 -10.171 -7.765) 14.079======================= Grid point 220 (33/48) =======================q-point: ( 0.00 0.00 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.712 ( 0.000 0.000 11.499) 11.499 1.712 ( 0.000 -0.000 11.499) 11.499 2.042 ( 0.000 0.000 -0.002) 0.002 2.042 ( 0.000 0.000 -0.002) 0.002 2.288 ( 0.000 0.000 -1.629) 1.629 2.288 ( 0.000 -0.000 -1.629) 1.629 2.298 ( 0.000 0.000 1.045) 1.045 2.840 ( 0.000 0.000 20.479) 20.479 2.930 ( 0.000 0.000 0.540) 0.540 3.763 ( 0.000 0.000 1.613) 1.613 3.763 ( 0.000 0.000 1.613) 1.613 4.325 ( 0.000 -0.000 -4.216) 4.216 4.693 ( 0.000 -0.000 -5.820) 5.820 4.693 ( 0.000 0.000 -5.820) 5.820 4.769 ( 0.000 0.000 8.457) 8.457 4.962 ( 0.000 0.000 -5.591) 5.591 4.962 ( 0.000 0.000 -5.591) 5.591 5.027 ( 0.000 0.000 -1.643) 1.643 5.185 ( -0.000 0.000 2.496) 2.496 5.185 ( 0.000 0.000 2.496) 2.496 5.448 ( 0.000 0.000 1.475) 1.475 5.448 ( 0.000 0.000 1.475) 1.475 5.482 ( 0.000 0.000 -10.626) 10.626 5.529 ( 0.000 0.000 -5.546) 5.546 5.529 ( 0.000 0.000 -5.546) 5.546 6.218 ( 0.000 0.000 12.293) 12.293 7.259 ( 0.000 -0.000 -6.404) 6.404======================= Grid point 221 (34/48) =======================q-point: ( 0.14 0.00 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.719 ( 0.763 0.440 11.943) 11.976 1.732 ( 1.562 0.902 11.009) 11.156 2.040 ( -0.428 -0.247 0.692) 0.850 2.051 ( 0.421 0.243 0.597) 0.770 2.185 ( -5.813 -3.356 1.798) 6.949 2.271 ( -1.133 -0.654 -1.626) 2.087 2.322 ( 0.537 0.310 -3.078) 3.140 2.775 ( -4.926 -2.844 13.986) 15.098 2.894 ( -2.907 -1.678 -0.031) 3.357 3.784 ( 1.770 1.022 1.939) 2.818 3.872 ( 8.168 4.716 5.041) 10.694 4.220 ( -7.319 -4.226 -3.374) 9.100 4.666 ( -0.957 -0.552 0.695) 1.305 4.704 ( 0.111 0.064 -5.567) 5.568 4.757 ( -2.785 -1.608 0.086) 3.216 4.869 ( -5.069 -2.926 -0.555) 5.879 4.974 ( 2.328 1.344 -1.630) 3.144 5.084 ( 3.618 2.089 0.634) 4.225 5.205 ( 0.770 0.445 1.546) 1.784 5.257 ( 5.003 2.888 0.049) 5.777 5.423 ( -0.991 -0.572 1.566) 1.939 5.447 ( -0.154 -0.089 0.299) 0.348 5.481 ( -1.353 -0.781 -4.037) 4.329 5.580 ( 3.777 2.181 -8.641) 9.679 5.666 ( 10.244 5.914 -9.884) 15.415 6.195 ( -1.620 -0.935 11.296) 11.450 7.166 ( -7.262 -4.193 -5.744) 10.164======================= Grid point 222 (35/48) =======================q-point: ( 0.29 0.00 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.753 ( 1.239 0.715 12.509) 12.590 1.763 ( 0.614 0.354 8.017) 8.048 1.984 ( -3.521 -2.033 2.398) 4.720 2.038 ( -0.499 -0.288 2.279) 2.351 2.119 ( 0.580 0.335 1.812) 1.932 2.245 ( -0.996 -0.575 -0.390) 1.214 2.338 ( 0.982 0.567 -4.931) 5.060 2.629 ( -6.568 -3.792 4.724) 8.935 2.797 ( -4.787 -2.764 -1.938) 5.857 3.846 ( 3.212 1.855 2.435) 4.437 4.033 ( -6.506 -3.756 -0.814) 7.556 4.107 ( 9.427 5.443 8.422) 13.763 4.583 ( -6.989 -4.035 -2.111) 8.342 4.657 ( -0.749 -0.433 4.889) 4.965 4.747 ( 1.303 0.752 -3.287) 3.615 4.809 ( -0.584 -0.337 0.049) 0.676 5.027 ( 1.480 0.855 2.316) 2.878 5.147 ( -0.105 -0.061 5.477) 5.478 5.214 ( 0.631 0.364 0.919) 1.173 5.328 ( -0.648 -0.374 -3.918) 3.989 5.413 ( 0.305 0.176 -1.008) 1.068 5.451 ( 2.131 1.230 0.601) 2.533 5.495 ( 2.183 1.261 4.870) 5.484 5.680 ( 3.909 2.257 -11.246) 12.118 5.918 ( 8.524 4.921 -8.827) 13.221 6.176 ( 1.817 1.049 5.176) 5.585 6.936 ( -11.162 -6.445 -5.155) 13.882======================= Grid point 223 (36/48) =======================q-point: ( 0.43 0.00 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.698 ( -2.530 -1.460 5.734) 6.435 1.834 ( 3.765 2.174 7.885) 9.004 1.922 ( -3.001 -1.733 4.849) 5.960 2.073 ( 2.963 1.711 3.332) 4.776 2.143 ( 1.277 0.737 2.894) 3.248 2.205 ( -2.762 -1.595 2.753) 4.213 2.373 ( 1.697 0.980 -2.907) 3.506 2.494 ( -3.759 -2.170 -2.295) 4.911 2.693 ( -2.947 -1.701 -4.836) 5.913 3.889 ( -1.373 -0.793 -0.574) 1.687 3.950 ( 1.326 0.766 3.679) 3.985 4.263 ( 1.288 0.744 8.874) 8.998 4.500 ( 2.399 1.385 1.927) 3.375 4.621 ( -2.957 -1.707 3.414) 4.828 4.773 ( 0.573 0.331 -1.762) 1.882 4.803 ( -0.113 -0.065 -2.511) 2.515 5.047 ( 0.629 0.363 5.875) 5.920 5.086 ( -2.881 -1.663 7.269) 7.994 5.243 ( 0.979 0.565 2.680) 2.909 5.321 ( 0.244 0.141 -3.095) 3.108 5.398 ( -0.771 -0.445 -4.031) 4.129 5.495 ( 0.879 0.507 2.928) 3.098 5.554 ( 1.510 0.872 9.083) 9.249 5.753 ( 1.786 1.031 -11.690) 11.870 6.003 ( 0.375 0.216 0.215) 0.483 6.355 ( 10.969 6.333 -7.386) 14.662 6.653 ( -11.788 -6.806 -6.102) 14.917======================= Grid point 228 (37/48) =======================q-point: ( 0.14 0.14 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.737 ( 0.704 1.219 11.686) 11.771 1.771 ( 1.498 2.595 10.082) 10.518 2.021 ( -2.277 -3.944 2.162) 5.041 2.033 ( -0.475 -0.822 1.765) 2.004 2.112 ( -0.839 -1.453 2.103) 2.690 2.234 ( -1.237 -2.143 -1.227) 2.762 2.341 ( 0.823 1.426 -4.895) 5.165 2.676 ( -3.520 -6.097 6.697) 9.717 2.826 ( -2.723 -4.717 -1.241) 5.586 3.823 ( 1.616 2.799 2.524) 4.101 4.039 ( 5.744 9.949 8.164) 14.094 4.082 ( -4.479 -7.758 -1.968) 9.172 4.597 ( -4.189 -7.255 1.812) 8.571 4.684 ( 0.309 0.535 -0.833) 1.038 4.732 ( 0.866 1.500 -5.074) 5.362 4.924 ( 0.585 1.014 2.537) 2.794 4.930 ( -0.324 -0.562 1.798) 1.912 5.132 ( 1.259 2.181 2.741) 3.722 5.220 ( -0.176 -0.305 0.018) 0.353 5.330 ( 1.080 1.870 -1.768) 2.791 5.389 ( -0.913 -1.581 -0.082) 1.827 5.439 ( 0.036 0.063 2.632) 2.633 5.459 ( 0.153 0.265 0.330) 0.450 5.742 ( 5.636 9.761 -10.394) 15.332 5.812 ( 4.594 7.956 -10.575) 14.008 6.169 ( -0.501 -0.867 8.344) 8.404 7.006 ( -6.065 -10.506 -5.179) 13.190======================= Grid point 229 (38/48) =======================q-point: ( 0.29 0.14 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 270Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.744 ( -2.152 -0.141 7.411) 7.718 1.820 ( 0.987 3.412 8.526) 9.237 1.962 ( -0.925 0.133 4.239) 4.341 2.014 ( 1.449 -2.007 4.463) 5.104 2.112 ( 1.195 -1.070 2.541) 3.005 2.193 ( -0.527 -3.218 1.022) 3.417 2.379 ( 0.861 2.620 -5.404) 6.067 2.547 ( -4.227 -3.496 -0.236) 5.491 2.713 ( -3.329 -5.072 -3.685) 7.099 3.887 ( 1.061 0.817 1.232) 1.820 3.950 ( -1.604 -2.022 1.814) 3.154 4.215 ( 3.490 1.996 10.016) 10.793 4.493 ( 0.182 -0.004 -0.161) 0.243 4.697 ( -1.928 2.777 2.309) 4.094 4.766 ( 1.053 0.871 -3.362) 3.629 4.846 ( -5.744 2.284 0.838) 6.238 5.006 ( 4.878 -2.324 4.177) 6.830 5.120 ( -1.956 -2.580 3.230) 4.573 5.237 ( 1.088 1.722 2.039) 2.882 5.294 ( 1.112 -5.024 -0.807) 5.209 5.362 ( -3.112 0.232 -0.499) 3.160 5.470 ( 2.342 -0.258 3.270) 4.030 5.502 ( 2.950 -0.152 5.823) 6.530 5.868 ( -2.742 10.896 -9.888) 14.967 5.990 ( 4.425 3.718 -4.628) 7.404 6.222 ( 7.488 2.936 -2.854) 8.534 6.754 ( -9.033 -10.529 -5.772) 15.026======================= Grid point 230 (39/48) =======================q-point: ( 0.43 0.14 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.705 ( -1.290 2.234 5.269) 5.866 1.877 ( 0.383 -0.664 5.031) 5.089 1.923 ( -2.036 3.527 6.917) 8.027 2.058 ( 1.788 -3.096 4.986) 6.136 2.129 ( 1.110 -1.922 2.728) 3.516 2.144 ( 1.399 -2.422 4.177) 5.027 2.408 ( -0.624 1.081 -2.664) 2.942 2.485 ( -0.822 1.424 -5.227) 5.480 2.643 ( 1.578 -2.732 -5.637) 6.460 3.863 ( 0.742 -1.285 -0.539) 1.579 3.978 ( -1.027 1.779 4.722) 5.149 4.212 ( 2.449 -4.241 7.602) 9.043 4.597 ( -2.897 5.017 6.915) 9.021 4.633 ( -2.284 3.955 -1.621) 4.846 4.788 ( 0.547 -0.947 -2.103) 2.370 4.790 ( -0.767 1.329 -2.040) 2.553 5.054 ( 0.264 -0.457 2.105) 2.170 5.071 ( 1.440 -2.495 8.849) 9.306 5.253 ( 0.175 -0.303 2.725) 2.747 5.289 ( 1.815 -3.143 0.919) 3.744 5.325 ( -0.007 0.013 -3.098) 3.098 5.489 ( 0.518 -0.897 4.641) 4.755 5.528 ( 1.654 -2.865 8.256) 8.894 5.899 ( -4.372 7.573 -8.868) 12.454 6.036 ( -2.655 4.598 -1.849) 5.622 6.444 ( 1.162 -2.012 -9.351) 9.635 6.496 ( 2.313 -4.006 -5.784) 7.407======================= Grid point 237 (40/48) =======================q-point: ( 0.29 0.29 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.758 ( 0.797 1.380 5.286) 5.521 1.836 ( -1.200 -2.079 5.793) 6.270 2.003 ( 1.120 1.940 5.504) 5.942 2.006 ( 1.879 3.255 5.963) 7.049 2.081 ( -0.818 -1.416 4.088) 4.403 2.123 ( -2.175 -3.767 3.867) 5.820 2.415 ( 0.165 0.286 -4.640) 4.652 2.514 ( 0.654 1.132 -5.379) 5.535 2.604 ( -2.648 -4.587 -5.665) 7.755 3.848 ( -1.039 -1.800 -0.419) 2.121 4.007 ( 2.755 4.772 5.494) 7.780 4.152 ( -3.139 -5.436 7.371) 9.682 4.622 ( 5.447 9.435 2.593) 11.199 4.751 ( 1.070 1.853 -0.824) 2.293 4.763 ( -0.763 -1.322 -0.042) 1.527 4.891 ( -2.442 -4.229 -1.438) 5.091 4.894 ( -1.160 -2.009 1.251) 2.636 5.054 ( -1.272 -2.202 1.976) 3.221 5.265 ( 1.071 1.855 9.299) 9.542 5.280 ( 1.166 2.019 0.480) 2.380 5.342 ( -1.626 -2.817 1.153) 3.451 5.463 ( 0.285 0.494 5.888) 5.915 5.486 ( -0.798 -1.382 6.672) 6.860 5.961 ( 0.428 0.742 -3.276) 3.386 6.188 ( 5.794 10.036 -8.982) 14.662 6.287 ( 2.744 4.752 -6.975) 8.875 6.510 ( -7.213 -12.494 -7.517) 16.267======================= Grid point 275 (41/48) =======================q-point: ( 0.00 0.00 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.858 ( 0.000 -0.000 3.537) 3.537 1.858 ( 0.000 0.000 3.537) 3.537 2.039 ( 0.000 0.000 -0.205) 0.205 2.039 ( 0.000 0.000 -0.205) 0.205 2.275 ( 0.000 -0.000 0.017) 0.017 2.275 ( 0.000 0.000 0.017) 0.017 2.312 ( 0.000 -0.000 0.404) 0.404 2.937 ( 0.000 0.000 0.190) 0.190 3.118 ( 0.000 0.000 7.389) 7.389 3.800 ( 0.000 0.000 1.543) 1.543 3.800 ( -0.000 0.000 1.543) 1.543 4.267 ( 0.000 0.000 -1.513) 1.513 4.596 ( 0.000 0.000 -3.192) 3.192 4.596 ( 0.000 -0.000 -3.192) 3.192 4.843 ( 0.000 0.000 -4.250) 4.250 4.843 ( 0.000 -0.000 -4.250) 4.250 4.971 ( 0.000 -0.000 12.344) 12.344 5.000 ( 0.000 0.000 -0.824) 0.824 5.221 ( 0.000 0.000 1.011) 1.011 5.221 ( 0.000 -0.000 1.011) 1.011 5.236 ( 0.000 0.000 -13.889) 13.889 5.464 ( 0.000 0.000 0.267) 0.267 5.464 ( 0.000 0.000 0.267) 0.267 5.485 ( -0.000 0.000 -0.306) 0.306 5.485 ( 0.000 0.000 -0.306) 0.306 6.406 ( 0.000 0.000 5.925) 5.925 7.136 ( 0.000 0.000 -4.579) 4.579======================= Grid point 276 (42/48) =======================q-point: ( 0.14 0.00 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.869 ( 0.617 0.356 3.533) 3.604 1.879 ( 1.857 1.072 3.826) 4.386 2.048 ( 0.718 0.415 0.140) 0.841 2.059 ( 1.522 0.879 0.208) 1.770 2.214 ( -5.392 -3.113 0.848) 6.283 2.249 ( -1.827 -1.055 -0.565) 2.184 2.287 ( -0.855 -0.494 -0.465) 1.091 2.896 ( -3.458 -1.996 0.073) 3.993 2.952 ( -11.044 -6.376 4.348) 13.473 3.825 ( 1.989 1.148 1.585) 2.791 3.961 ( 10.664 6.157 2.916) 12.654 4.174 ( -6.399 -3.694 -1.230) 7.490 4.614 ( 1.335 0.771 -2.749) 3.152 4.621 ( 2.050 1.184 -2.428) 3.391 4.737 ( -6.636 -3.831 -2.123) 7.951 4.888 ( 2.023 1.168 -0.780) 2.463 5.012 ( 1.780 1.028 8.641) 8.882 5.083 ( 6.104 3.524 -0.289) 7.054 5.226 ( 0.547 0.316 -0.454) 0.778 5.233 ( 1.920 1.109 -3.467) 4.116 5.325 ( 4.809 2.776 -6.953) 8.898 5.439 ( -1.783 -1.029 0.242) 2.073 5.486 ( 1.282 0.740 0.032) 1.481 5.488 ( 1.431 0.826 -0.377) 1.695 5.547 ( 5.140 2.968 -2.388) 6.398 6.373 ( -2.630 -1.518 5.673) 6.435 7.055 ( -6.471 -3.736 -4.182) 8.563======================= Grid point 277 (43/48) =======================q-point: ( 0.29 0.00 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.861 ( -2.260 -1.305 2.235) 3.436 1.933 ( 1.803 1.041 4.607) 5.056 2.049 ( -2.536 -1.464 4.395) 5.281 2.075 ( 0.921 0.532 1.159) 1.573 2.134 ( 1.603 0.926 -0.962) 2.086 2.219 ( -0.054 -0.031 -1.871) 1.872 2.274 ( -0.078 -0.045 -1.117) 1.121 2.673 ( -11.099 -6.408 0.579) 12.829 2.775 ( -6.216 -3.589 -0.457) 7.192 3.887 ( 2.494 1.440 1.256) 3.142 4.022 ( -4.846 -2.798 -0.066) 5.597 4.231 ( 10.829 6.252 3.281) 12.928 4.559 ( -6.522 -3.765 0.175) 7.533 4.674 ( 2.565 1.481 -2.052) 3.603 4.684 ( 2.590 1.496 -2.063) 3.634 4.866 ( -3.966 -2.290 3.740) 5.913 5.055 ( 1.906 1.101 1.108) 2.464 5.219 ( 3.993 2.305 -0.157) 4.614 5.242 ( 0.894 0.516 2.111) 2.350 5.280 ( 0.837 0.483 0.595) 1.135 5.384 ( -2.102 -1.214 -0.570) 2.494 5.438 ( 4.155 2.399 -3.331) 5.841 5.508 ( 1.414 0.816 -4.433) 4.724 5.599 ( 5.834 3.369 5.545) 8.726 5.735 ( 10.600 6.120 -8.242) 14.756 6.295 ( -3.277 -1.892 4.555) 5.922 6.839 ( -10.996 -6.348 -3.623) 13.204======================= Grid point 278 (44/48) =======================q-point: ( 0.43 0.00 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.772 ( -3.008 -1.737 1.834) 3.928 1.955 ( 0.443 0.256 3.155) 3.196 2.024 ( -0.293 -0.169 5.106) 5.117 2.110 ( 1.234 0.712 0.784) 1.626 2.194 ( 2.683 1.549 2.174) 3.785 2.230 ( 0.015 0.009 -0.331) 0.332 2.316 ( 3.763 2.173 -2.702) 5.117 2.446 ( -7.177 -4.144 -1.703) 8.460 2.625 ( -4.940 -2.852 -1.862) 6.000 3.879 ( -1.684 -0.972 -0.291) 1.967 4.012 ( 2.085 1.204 1.980) 3.117 4.394 ( -1.700 -0.982 3.963) 4.423 4.499 ( 6.346 3.664 -0.587) 7.351 4.708 ( -3.068 -1.771 3.229) 4.794 4.735 ( 0.049 0.028 -1.201) 1.203 4.751 ( -0.730 -0.421 -2.130) 2.291 5.088 ( 0.695 0.401 0.934) 1.232 5.261 ( 0.517 0.298 4.237) 4.279 5.266 ( -0.273 -0.158 -1.477) 1.511 5.282 ( 0.340 0.196 1.118) 1.185 5.350 ( -0.499 -0.288 3.008) 3.063 5.520 ( 2.228 1.286 -3.843) 4.624 5.538 ( 0.588 0.340 -5.871) 5.911 5.703 ( 2.249 1.299 4.409) 5.117 6.008 ( 8.725 5.037 0.016) 10.074 6.257 ( 1.701 0.982 -2.276) 3.006 6.554 ( -11.216 -6.476 -3.254) 13.354======================= Grid point 283 (45/48) =======================q-point: ( 0.14 0.14 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.887 ( -0.134 -0.232 3.413) 3.423 1.904 ( 1.103 1.911 3.392) 4.047 2.066 ( 0.654 1.133 1.271) 1.824 2.079 ( 0.033 0.058 3.217) 3.217 2.139 ( -1.066 -1.846 0.041) 2.132 2.207 ( -1.539 -2.666 -1.155) 3.289 2.269 ( -0.304 -0.526 -1.925) 2.019 2.747 ( -6.656 -11.529 1.335) 13.379 2.813 ( -3.362 -5.824 -0.245) 6.729 3.869 ( 1.645 2.850 1.566) 3.644 4.058 ( -3.534 -6.120 -0.505) 7.085 4.159 ( 6.482 11.226 3.293) 13.375 4.599 ( -4.174 -7.229 -0.002) 8.347 4.647 ( 1.173 2.031 -2.809) 3.659 4.667 ( 1.450 2.512 -1.448) 3.242 4.947 ( 1.378 2.387 0.172) 2.762 5.005 ( -0.859 -1.488 4.949) 5.239 5.179 ( 1.929 3.340 1.915) 4.306 5.212 ( -0.108 -0.187 -0.958) 0.982 5.283 ( 0.916 1.587 -2.307) 2.947 5.391 ( 1.631 2.824 0.386) 3.284 5.455 ( 1.853 3.210 -1.550) 4.018 5.488 ( 0.862 1.494 2.304) 2.878 5.591 ( 4.253 7.366 -4.820) 9.777 5.636 ( 3.449 5.973 -5.203) 8.640 6.316 ( -2.034 -3.522 5.065) 6.495 6.907 ( -5.821 -10.082 -3.735) 12.227======================= Grid point 284 (46/48) =======================q-point: ( 0.29 0.14 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 270Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.832 ( -3.927 -1.142 1.916) 4.516 1.945 ( 1.120 0.419 3.204) 3.420 2.057 ( -2.094 1.805 5.046) 5.753 2.100 ( 1.598 1.510 3.289) 3.956 2.155 ( 1.746 0.279 1.539) 2.344 2.184 ( 2.238 -2.350 -1.432) 3.547 2.284 ( 1.968 1.673 -3.754) 4.557 2.517 ( -6.784 -7.618 -1.773) 10.354 2.665 ( -4.951 -6.733 -1.178) 8.440 3.890 ( -1.444 -2.179 -0.183) 2.620 4.002 ( 1.458 2.506 2.114) 3.588 4.365 ( 3.294 2.112 4.334) 5.839 4.476 ( 0.026 0.293 -0.652) 0.716 4.697 ( 2.262 0.982 -2.329) 3.392 4.718 ( 1.202 1.388 -0.565) 1.921 4.868 ( -9.320 1.255 1.301) 9.493 5.046 ( 4.954 -2.383 0.811) 5.557 5.160 ( 1.609 -5.976 0.669) 6.225 5.263 ( 1.204 1.355 0.401) 1.856 5.281 ( -0.210 -0.985 -0.678) 1.214 5.427 ( -3.124 5.871 7.051) 9.693 5.512 ( 1.302 3.448 0.846) 3.781 5.568 ( 2.696 2.613 -2.122) 4.313 5.712 ( 0.007 7.807 -2.641) 8.242 5.863 ( 12.674 6.296 -6.254) 15.472 6.248 ( -1.214 -2.288 2.723) 3.759 6.652 ( -9.366 -11.220 -3.689) 15.074======================= Grid point 285 (47/48) =======================q-point: ( 0.43 0.14 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.781 ( -1.438 2.490 2.037) 3.524 1.953 ( 0.509 -0.881 2.264) 2.482 2.050 ( -1.405 2.433 5.031) 5.762 2.129 ( -0.427 0.739 1.779) 1.973 2.170 ( 1.839 -3.186 1.567) 3.998 2.213 ( 0.727 -1.259 3.054) 3.383 2.363 ( -0.450 0.780 -6.125) 6.191 2.372 ( 0.739 -1.280 -0.949) 1.756 2.555 ( 1.936 -3.353 -2.808) 4.783 3.854 ( 0.671 -1.162 -0.247) 1.364 4.055 ( -1.589 2.752 2.425) 3.997 4.327 ( 2.484 -4.302 3.589) 6.128 4.598 ( -2.043 3.538 -1.127) 4.238 4.711 ( -1.859 3.219 3.529) 5.125 4.737 ( 0.649 -1.123 -2.183) 2.539 4.743 ( -0.777 1.345 -1.826) 2.398 5.088 ( 0.217 -0.376 1.092) 1.175 5.137 ( 5.710 -9.890 0.179) 11.421 5.267 ( -0.232 0.401 -2.061) 2.113 5.283 ( 0.069 -0.119 0.642) 0.656 5.427 ( -3.953 6.847 10.504) 13.147 5.547 ( -0.473 0.820 1.366) 1.662 5.606 ( -1.481 2.565 -4.603) 5.473 5.755 ( -2.565 4.443 -2.069) 5.532 6.061 ( -0.255 0.441 3.513) 3.550 6.269 ( 0.851 -1.474 -7.543) 7.732 6.417 ( 2.710 -4.694 -2.068) 5.801======================= Grid point 292 (48/48) =======================q-point: ( 0.29 0.29 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.836 ( 0.888 1.538 2.163) 2.798 1.921 ( -1.576 -2.730 2.461) 3.999 2.093 ( 0.661 1.145 3.269) 3.526 2.111 ( 0.037 0.063 3.570) 3.570 2.167 ( 0.319 0.553 0.620) 0.890 2.172 ( 0.633 1.096 4.960) 5.119 2.339 ( 1.184 2.051 -2.563) 3.489 2.394 ( -1.160 -2.009 -5.967) 6.402 2.513 ( -3.995 -6.920 -2.946) 8.516 3.841 ( -0.899 -1.556 -0.225) 1.811 4.098 ( 3.224 5.584 3.019) 7.119 4.265 ( -3.747 -6.491 3.527) 8.283 4.626 ( 4.946 8.567 -0.871) 9.931 4.719 ( 0.567 0.981 -2.386) 2.641 4.733 ( -0.003 -0.005 -1.286) 1.286 4.871 ( -2.003 -3.469 0.272) 4.015 4.939 ( -2.262 -3.918 1.809) 4.872 5.086 ( -0.664 -1.151 1.021) 1.676 5.275 ( 0.100 0.174 -1.311) 1.326 5.279 ( 0.110 0.190 -0.165) 0.274 5.533 ( 1.906 3.302 7.198) 8.145 5.562 ( 0.483 0.837 3.074) 3.223 5.602 ( 0.492 0.853 7.891) 7.952 5.837 ( 1.489 2.578 -9.105) 9.579 6.054 ( 6.811 11.797 -3.971) 14.188 6.215 ( -0.144 -0.249 -0.597) 0.663 6.386 ( -7.759 -13.440 -4.248) 16.090=================== 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 3/14553 10.0 832.080 832.080 781.184 0.000 -0.000 -0.000 3/14553 20.0 173.972 173.972 180.494 0.000 -0.000 -0.000 3/14553 30.0 71.587 71.587 81.286 0.000 -0.000 -0.000 3/14553 40.0 34.678 34.678 42.363 0.000 -0.000 -0.000 3/14553 50.0 19.947 19.947 25.647 0.000 -0.000 -0.000 3/14553 60.0 13.222 13.222 17.593 0.000 -0.000 -0.000 3/14553 70.0 9.684 9.684 13.192 0.000 -0.000 -0.000 3/14553 80.0 7.593 7.593 10.518 0.000 -0.000 -0.000 3/14553 90.0 6.241 6.241 8.752 0.000 -0.000 -0.000 3/14553 100.0 5.304 5.304 7.508 0.000 -0.000 -0.000 3/14553 110.0 4.620 4.620 6.585 0.000 -0.000 -0.000 3/14553 120.0 4.098 4.098 5.874 0.000 -0.000 -0.000 3/14553 130.0 3.687 3.687 5.309 0.000 -0.000 -0.000 3/14553 140.0 3.355 3.355 4.848 0.000 -0.000 -0.000 3/14553 150.0 3.080 3.080 4.464 0.000 -0.000 -0.000 3/14553 160.0 2.849 2.849 4.140 0.000 -0.000 -0.000 3/14553 170.0 2.652 2.652 3.861 0.000 -0.000 -0.000 3/14553 180.0 2.482 2.482 3.619 0.000 -0.000 -0.000 3/14553 190.0 2.333 2.333 3.407 0.000 -0.000 -0.000 3/14553 200.0 2.201 2.201 3.220 0.000 -0.000 -0.000 3/14553 210.0 2.085 2.085 3.052 0.000 -0.000 -0.000 3/14553 220.0 1.980 1.980 2.902 0.000 -0.000 -0.000 3/14553 230.0 1.886 1.886 2.766 0.000 -0.000 -0.000 3/14553 240.0 1.801 1.801 2.643 0.000 -0.000 -0.000 3/14553 250.0 1.723 1.723 2.530 0.000 -0.000 -0.000 3/14553 260.0 1.652 1.652 2.427 0.000 -0.000 -0.000 3/14553 270.0 1.587 1.587 2.333 0.000 -0.000 -0.000 3/14553 280.0 1.526 1.526 2.245 0.000 -0.000 -0.000 3/14553 290.0 1.471 1.471 2.164 0.000 -0.000 -0.000 3/14553 300.0 1.419 1.419 2.089 0.000 -0.000 -0.000 3/14553 310.0 1.371 1.371 2.019 0.000 -0.000 -0.000 3/14553 320.0 1.326 1.326 1.953 0.000 -0.000 -0.000 3/14553 330.0 1.284 1.284 1.892 0.000 -0.000 -0.000 3/14553 340.0 1.245 1.245 1.835 0.000 -0.000 -0.000 3/14553 350.0 1.208 1.208 1.781 0.000 -0.000 -0.000 3/14553 360.0 1.173 1.173 1.730 0.000 -0.000 -0.000 3/14553 370.0 1.140 1.140 1.682 0.000 -0.000 -0.000 3/14553 380.0 1.109 1.109 1.636 0.000 -0.000 -0.000 3/14553 390.0 1.080 1.080 1.593 0.000 -0.000 -0.000 3/14553 400.0 1.052 1.052 1.552 0.000 -0.000 -0.000 3/14553 410.0 1.026 1.026 1.514 0.000 -0.000 -0.000 3/14553 420.0 1.001 1.001 1.477 0.000 -0.000 -0.000 3/14553 430.0 0.977 0.977 1.442 0.000 -0.000 -0.000 3/14553 440.0 0.954 0.954 1.408 0.000 -0.000 -0.000 3/14553 450.0 0.932 0.932 1.377 0.000 -0.000 -0.000 3/14553 460.0 0.912 0.912 1.346 0.000 -0.000 -0.000 3/14553 470.0 0.892 0.892 1.317 0.000 -0.000 -0.000 3/14553 480.0 0.873 0.873 1.289 0.000 -0.000 -0.000 3/14553 490.0 0.855 0.855 1.262 0.000 -0.000 -0.000 3/14553 500.0 0.837 0.837 1.237 0.000 -0.000 -0.000 3/14553 510.0 0.821 0.821 1.212 0.000 -0.000 -0.000 3/14553 520.0 0.804 0.804 1.189 0.000 -0.000 -0.000 3/14553 530.0 0.789 0.789 1.166 0.000 -0.000 -0.000 3/14553 540.0 0.774 0.774 1.144 0.000 -0.000 -0.000 3/14553 550.0 0.760 0.760 1.123 0.000 -0.000 -0.000 3/14553 560.0 0.746 0.746 1.103 0.000 -0.000 -0.000 3/14553 570.0 0.733 0.733 1.083 0.000 -0.000 -0.000 3/14553 580.0 0.720 0.720 1.064 0.000 -0.000 -0.000 3/14553 590.0 0.708 0.708 1.046 0.000 -0.000 -0.000 3/14553 600.0 0.696 0.696 1.028 0.000 -0.000 -0.000 3/14553 610.0 0.684 0.684 1.011 0.000 -0.000 -0.000 3/14553 620.0 0.673 0.673 0.995 0.000 -0.000 -0.000 3/14553 630.0 0.662 0.662 0.979 0.000 -0.000 -0.000 3/14553 640.0 0.652 0.652 0.964 0.000 -0.000 -0.000 3/14553 650.0 0.642 0.642 0.949 0.000 -0.000 -0.000 3/14553 660.0 0.632 0.632 0.934 0.000 -0.000 -0.000 3/14553 670.0 0.622 0.622 0.920 0.000 -0.000 -0.000 3/14553 680.0 0.613 0.613 0.906 0.000 -0.000 -0.000 3/14553 690.0 0.604 0.604 0.893 0.000 -0.000 -0.000 3/14553 700.0 0.595 0.595 0.880 0.000 -0.000 -0.000 3/14553 710.0 0.587 0.587 0.868 0.000 -0.000 -0.000 3/14553 720.0 0.579 0.579 0.856 0.000 -0.000 -0.000 3/14553 730.0 0.571 0.571 0.844 0.000 -0.000 -0.000 3/14553 740.0 0.563 0.563 0.832 0.000 -0.000 -0.000 3/14553 750.0 0.555 0.555 0.821 0.000 -0.000 -0.000 3/14553 760.0 0.548 0.548 0.810 0.000 -0.000 -0.000 3/14553 770.0 0.541 0.541 0.800 0.000 -0.000 -0.000 3/14553 780.0 0.534 0.534 0.790 0.000 -0.000 -0.000 3/14553 790.0 0.527 0.527 0.779 0.000 -0.000 -0.000 3/14553 800.0 0.520 0.520 0.770 0.000 -0.000 -0.000 3/14553 810.0 0.514 0.514 0.760 0.000 -0.000 -0.000 3/14553 820.0 0.508 0.508 0.751 0.000 -0.000 -0.000 3/14553 830.0 0.501 0.501 0.742 0.000 -0.000 -0.000 3/14553 840.0 0.495 0.495 0.733 0.000 -0.000 -0.000 3/14553 850.0 0.490 0.490 0.724 0.000 -0.000 -0.000 3/14553 860.0 0.484 0.484 0.716 0.000 -0.000 -0.000 3/14553 870.0 0.478 0.478 0.707 0.000 -0.000 -0.000 3/14553 880.0 0.473 0.473 0.699 0.000 -0.000 -0.000 3/14553 890.0 0.467 0.467 0.692 0.000 -0.000 -0.000 3/14553 900.0 0.462 0.462 0.684 0.000 -0.000 -0.000 3/14553 910.0 0.457 0.457 0.676 0.000 -0.000 -0.000 3/14553 920.0 0.452 0.452 0.669 0.000 -0.000 -0.000 3/14553 930.0 0.447 0.447 0.662 0.000 -0.000 -0.000 3/14553 940.0 0.443 0.443 0.655 0.000 -0.000 -0.000 3/14553 950.0 0.438 0.438 0.648 0.000 -0.000 -0.000 3/14553 960.0 0.433 0.433 0.641 0.000 -0.000 -0.000 3/14553 970.0 0.429 0.429 0.634 0.000 -0.000 -0.000 3/14553 980.0 0.424 0.424 0.628 0.000 -0.000 -0.000 3/14553 990.0 0.420 0.420 0.621 0.000 -0.000 -0.000 3/14553 1000.0 0.416 0.416 0.615 0.000 -0.000 -0.000 3/14553Thermal conductivity related properties were written into "kappa-m7711.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 23:30:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|