# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/952ce127-dd64-4da5-8562-ce356ddcec49/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 BiTeI / P3m1 (156) / materials id 22965](https://mdr.nims.go.jp/datasets/6149734f-8b0a-47b4-8060-6b1a3900cf8c) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 05:14:48]-------------------------Compiled with OpenMP support (max 32 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: [4 4 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P3m1 (156)Number of symmetry operations in supercell: 288------------------------------ primitive cell ------------------------------Lattice vectors: a 4.340259480564546 0.000000000000000 0.000000000000000 b -2.170129740282273 3.758774969185149 0.000000000000000 c 0.000000000000000 0.000000000000000 6.821883009999998Atomic positions (fractional): *1 Te 0.00000000000000 0.00000000000000 0.67132321734328 127.600 *2 I 0.66666666666667 0.33333333333333 0.22667470907082 126.904 *3 Bi 0.33333333333333 0.66666666666667 0.92130208358589 208.980-------------------------------- unit cell ---------------------------------Lattice vectors: a 4.340259480564546 0.000000000000000 0.000000000000000 b -2.170129740282273 3.758774969185149 0.000000000000000 c 0.000000000000000 0.000000000000000 6.821883009999999Atomic positions (fractional): *1 Te 0.00000000000000 0.00000000000000 0.67132321734328 127.600 > 1 *2 I 0.66666666666667 0.33333333333333 0.22667470907082 126.904 > 2 *3 Bi 0.33333333333333 0.66666666666667 0.92130208358589 208.980 > 3-------------------------------- super cell --------------------------------Lattice vectors: a 17.361037922258184 0.000000000000000 0.000000000000000 b -8.680518961129092 15.035099876740595 0.000000000000000 c 0.000000000000000 0.000000000000000 20.465649029999994Atomic positions (fractional): *1 Te 0.00000000000000 0.00000000000000 0.22377440578109 127.600 > 1 2 Te 0.25000000000000 0.00000000000000 0.22377440578109 127.600 > 1 3 Te 0.50000000000000 0.00000000000000 0.22377440578109 127.600 > 1 4 Te 0.75000000000000 0.00000000000000 0.22377440578109 127.600 > 1 5 Te 0.00000000000000 0.25000000000000 0.22377440578109 127.600 > 1 6 Te 0.25000000000000 0.25000000000000 0.22377440578109 127.600 > 1 7 Te 0.50000000000000 0.25000000000000 0.22377440578109 127.600 > 1 8 Te 0.75000000000000 0.25000000000000 0.22377440578109 127.600 > 1 9 Te 0.00000000000000 0.50000000000000 0.22377440578109 127.600 > 1 10 Te 0.25000000000000 0.50000000000000 0.22377440578109 127.600 > 1 11 Te 0.50000000000000 0.50000000000000 0.22377440578109 127.600 > 1 12 Te 0.75000000000000 0.50000000000000 0.22377440578109 127.600 > 1 13 Te 0.00000000000000 0.75000000000000 0.22377440578109 127.600 > 1 14 Te 0.25000000000000 0.75000000000000 0.22377440578109 127.600 > 1 15 Te 0.50000000000000 0.75000000000000 0.22377440578109 127.600 > 1 16 Te 0.75000000000000 0.75000000000000 0.22377440578109 127.600 > 1 17 Te 0.00000000000000 0.00000000000000 0.55710773911443 127.600 > 1 18 Te 0.25000000000000 0.00000000000000 0.55710773911443 127.600 > 1 19 Te 0.50000000000000 0.00000000000000 0.55710773911443 127.600 > 1 20 Te 0.75000000000000 0.00000000000000 0.55710773911443 127.600 > 1 21 Te 0.00000000000000 0.25000000000000 0.55710773911443 127.600 > 1 22 Te 0.25000000000000 0.25000000000000 0.55710773911443 127.600 > 1 23 Te 0.50000000000000 0.25000000000000 0.55710773911443 127.600 > 1 24 Te 0.75000000000000 0.25000000000000 0.55710773911443 127.600 > 1 25 Te 0.00000000000000 0.50000000000000 0.55710773911443 127.600 > 1 26 Te 0.25000000000000 0.50000000000000 0.55710773911443 127.600 > 1 27 Te 0.50000000000000 0.50000000000000 0.55710773911443 127.600 > 1 28 Te 0.75000000000000 0.50000000000000 0.55710773911443 127.600 > 1 29 Te 0.00000000000000 0.75000000000000 0.55710773911443 127.600 > 1 30 Te 0.25000000000000 0.75000000000000 0.55710773911443 127.600 > 1 31 Te 0.50000000000000 0.75000000000000 0.55710773911443 127.600 > 1 32 Te 0.75000000000000 0.75000000000000 0.55710773911443 127.600 > 1 33 Te 0.00000000000000 0.00000000000000 0.89044107244776 127.600 > 1 34 Te 0.25000000000000 0.00000000000000 0.89044107244776 127.600 > 1 35 Te 0.50000000000000 0.00000000000000 0.89044107244776 127.600 > 1 36 Te 0.75000000000000 0.00000000000000 0.89044107244776 127.600 > 1 37 Te 0.00000000000000 0.25000000000000 0.89044107244776 127.600 > 1 38 Te 0.25000000000000 0.25000000000000 0.89044107244776 127.600 > 1 39 Te 0.50000000000000 0.25000000000000 0.89044107244776 127.600 > 1 40 Te 0.75000000000000 0.25000000000000 0.89044107244776 127.600 > 1 41 Te 0.00000000000000 0.50000000000000 0.89044107244776 127.600 > 1 42 Te 0.25000000000000 0.50000000000000 0.89044107244776 127.600 > 1 43 Te 0.50000000000000 0.50000000000000 0.89044107244776 127.600 > 1 44 Te 0.75000000000000 0.50000000000000 0.89044107244776 127.600 > 1 45 Te 0.00000000000000 0.75000000000000 0.89044107244776 127.600 > 1 46 Te 0.25000000000000 0.75000000000000 0.89044107244776 127.600 > 1 47 Te 0.50000000000000 0.75000000000000 0.89044107244776 127.600 > 1 48 Te 0.75000000000000 0.75000000000000 0.89044107244776 127.600 > 1 *49 I 0.16666666666667 0.08333333333333 0.07555823635694 126.904 > 2 50 I 0.41666666666667 0.08333333333333 0.07555823635694 126.904 > 2 51 I 0.66666666666667 0.08333333333333 0.07555823635694 126.904 > 2 52 I 0.91666666666667 0.08333333333333 0.07555823635694 126.904 > 2 53 I 0.16666666666667 0.33333333333333 0.07555823635694 126.904 > 2 54 I 0.41666666666667 0.33333333333333 0.07555823635694 126.904 > 2 55 I 0.66666666666667 0.33333333333333 0.07555823635694 126.904 > 2 56 I 0.91666666666667 0.33333333333333 0.07555823635694 126.904 > 2 57 I 0.16666666666667 0.58333333333333 0.07555823635694 126.904 > 2 58 I 0.41666666666667 0.58333333333333 0.07555823635694 126.904 > 2 59 I 0.66666666666667 0.58333333333333 0.07555823635694 126.904 > 2 60 I 0.91666666666667 0.58333333333333 0.07555823635694 126.904 > 2 61 I 0.16666666666667 0.83333333333333 0.07555823635694 126.904 > 2 62 I 0.41666666666667 0.83333333333333 0.07555823635694 126.904 > 2 63 I 0.66666666666667 0.83333333333333 0.07555823635694 126.904 > 2 64 I 0.91666666666667 0.83333333333333 0.07555823635694 126.904 > 2 65 I 0.16666666666667 0.08333333333333 0.40889156969027 126.904 > 2 66 I 0.41666666666667 0.08333333333333 0.40889156969027 126.904 > 2 67 I 0.66666666666667 0.08333333333333 0.40889156969027 126.904 > 2 68 I 0.91666666666667 0.08333333333333 0.40889156969027 126.904 > 2 69 I 0.16666666666667 0.33333333333333 0.40889156969027 126.904 > 2 70 I 0.41666666666667 0.33333333333333 0.40889156969027 126.904 > 2 71 I 0.66666666666667 0.33333333333333 0.40889156969027 126.904 > 2 72 I 0.91666666666667 0.33333333333333 0.40889156969027 126.904 > 2 73 I 0.16666666666667 0.58333333333333 0.40889156969027 126.904 > 2 74 I 0.41666666666667 0.58333333333333 0.40889156969027 126.904 > 2 75 I 0.66666666666667 0.58333333333333 0.40889156969027 126.904 > 2 76 I 0.91666666666667 0.58333333333333 0.40889156969027 126.904 > 2 77 I 0.16666666666667 0.83333333333333 0.40889156969027 126.904 > 2 78 I 0.41666666666667 0.83333333333333 0.40889156969027 126.904 > 2 79 I 0.66666666666667 0.83333333333333 0.40889156969027 126.904 > 2 80 I 0.91666666666667 0.83333333333333 0.40889156969027 126.904 > 2 81 I 0.16666666666667 0.08333333333333 0.74222490302361 126.904 > 2 82 I 0.41666666666667 0.08333333333333 0.74222490302361 126.904 > 2 83 I 0.66666666666667 0.08333333333333 0.74222490302361 126.904 > 2 84 I 0.91666666666667 0.08333333333333 0.74222490302361 126.904 > 2 85 I 0.16666666666667 0.33333333333333 0.74222490302361 126.904 > 2 86 I 0.41666666666667 0.33333333333333 0.74222490302361 126.904 > 2 87 I 0.66666666666667 0.33333333333333 0.74222490302361 126.904 > 2 88 I 0.91666666666667 0.33333333333333 0.74222490302361 126.904 > 2 89 I 0.16666666666667 0.58333333333333 0.74222490302361 126.904 > 2 90 I 0.41666666666667 0.58333333333333 0.74222490302361 126.904 > 2 91 I 0.66666666666667 0.58333333333333 0.74222490302361 126.904 > 2 92 I 0.91666666666667 0.58333333333333 0.74222490302361 126.904 > 2 93 I 0.16666666666667 0.83333333333333 0.74222490302361 126.904 > 2 94 I 0.41666666666667 0.83333333333333 0.74222490302361 126.904 > 2 95 I 0.66666666666667 0.83333333333333 0.74222490302361 126.904 > 2 96 I 0.91666666666667 0.83333333333333 0.74222490302361 126.904 > 2 *97 Bi 0.08333333333333 0.16666666666667 0.30710069452863 208.980 > 3 98 Bi 0.33333333333333 0.16666666666667 0.30710069452863 208.980 > 3 99 Bi 0.58333333333333 0.16666666666667 0.30710069452863 208.980 > 3 100 Bi 0.83333333333333 0.16666666666667 0.30710069452863 208.980 > 3 101 Bi 0.08333333333333 0.41666666666667 0.30710069452863 208.980 > 3 102 Bi 0.33333333333333 0.41666666666667 0.30710069452863 208.980 > 3 103 Bi 0.58333333333333 0.41666666666667 0.30710069452863 208.980 > 3 104 Bi 0.83333333333333 0.41666666666667 0.30710069452863 208.980 > 3 105 Bi 0.08333333333333 0.66666666666667 0.30710069452863 208.980 > 3 106 Bi 0.33333333333333 0.66666666666667 0.30710069452863 208.980 > 3 107 Bi 0.58333333333333 0.66666666666667 0.30710069452863 208.980 > 3 108 Bi 0.83333333333333 0.66666666666667 0.30710069452863 208.980 > 3 109 Bi 0.08333333333333 0.91666666666667 0.30710069452863 208.980 > 3 110 Bi 0.33333333333333 0.91666666666667 0.30710069452863 208.980 > 3 111 Bi 0.58333333333333 0.91666666666667 0.30710069452863 208.980 > 3 112 Bi 0.83333333333333 0.91666666666667 0.30710069452863 208.980 > 3 113 Bi 0.08333333333333 0.16666666666667 0.64043402786196 208.980 > 3 114 Bi 0.33333333333333 0.16666666666667 0.64043402786196 208.980 > 3 115 Bi 0.58333333333333 0.16666666666667 0.64043402786196 208.980 > 3 116 Bi 0.83333333333333 0.16666666666667 0.64043402786196 208.980 > 3 117 Bi 0.08333333333333 0.41666666666667 0.64043402786196 208.980 > 3 118 Bi 0.33333333333333 0.41666666666667 0.64043402786196 208.980 > 3 119 Bi 0.58333333333333 0.41666666666667 0.64043402786196 208.980 > 3 120 Bi 0.83333333333333 0.41666666666667 0.64043402786196 208.980 > 3 121 Bi 0.08333333333333 0.66666666666667 0.64043402786196 208.980 > 3 122 Bi 0.33333333333333 0.66666666666667 0.64043402786196 208.980 > 3 123 Bi 0.58333333333333 0.66666666666667 0.64043402786196 208.980 > 3 124 Bi 0.83333333333333 0.66666666666667 0.64043402786196 208.980 > 3 125 Bi 0.08333333333333 0.91666666666667 0.64043402786196 208.980 > 3 126 Bi 0.33333333333333 0.91666666666667 0.64043402786196 208.980 > 3 127 Bi 0.58333333333333 0.91666666666667 0.64043402786196 208.980 > 3 128 Bi 0.83333333333333 0.91666666666667 0.64043402786196 208.980 > 3 129 Bi 0.08333333333333 0.16666666666667 0.97376736119530 208.980 > 3 130 Bi 0.33333333333333 0.16666666666667 0.97376736119530 208.980 > 3 131 Bi 0.58333333333333 0.16666666666667 0.97376736119530 208.980 > 3 132 Bi 0.83333333333333 0.16666666666667 0.97376736119530 208.980 > 3 133 Bi 0.08333333333333 0.41666666666667 0.97376736119530 208.980 > 3 134 Bi 0.33333333333333 0.41666666666667 0.97376736119530 208.980 > 3 135 Bi 0.58333333333333 0.41666666666667 0.97376736119530 208.980 > 3 136 Bi 0.83333333333333 0.41666666666667 0.97376736119530 208.980 > 3 137 Bi 0.08333333333333 0.66666666666667 0.97376736119530 208.980 > 3 138 Bi 0.33333333333333 0.66666666666667 0.97376736119530 208.980 > 3 139 Bi 0.58333333333333 0.66666666666667 0.97376736119530 208.980 > 3 140 Bi 0.83333333333333 0.66666666666667 0.97376736119530 208.980 > 3 141 Bi 0.08333333333333 0.91666666666667 0.97376736119530 208.980 > 3 142 Bi 0.33333333333333 0.91666666666667 0.97376736119530 208.980 > 3 143 Bi 0.58333333333333 0.91666666666667 0.97376736119530 208.980 > 3 144 Bi 0.83333333333333 0.91666666666667 0.97376736119530 208.980 > 3----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 14.0925805 0.0000000 0.0000000 -0.0000000 14.0925805 0.0000000 0.0000000 0.0000000 9.9342623-------------------------- Born effective charges -------------------------- 1 Te -2.6020236 -0.0000000 0.0000000 0.0000000 -2.6020236 0.0000000 0.0000000 0.0000000 0.0215799 2 I -2.8427528 -0.0000000 0.0000000 -0.0000000 -2.8427528 0.0000000 0.0000000 0.0000000 -1.8101435 3 Bi 5.4447764 0.0000000 0.0000000 0.0000000 5.4447764 0.0000000 0.0000000 0.0000000 1.7885637----------------------------------------------------------------------------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: 2574/2574Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 363Number of blocks in projector: 264Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 156Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 135Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 72Use standard eigh solver.Tree of FC basis block matrices:- (363, 357), data: False|-- (72, 69), data: True|-- (135, 135), data: True|-- (156, 153), data: True-----Solver_atoms: 1 -- 144 / 144Time (Solver_compr_matrix_reshape): 0.017Solver_block: 80 / 80 - Time: 0.210Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.229--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432Permutation basis: 2574/2574Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 363Number of blocks in projector: 264Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 156Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 135Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 72Use standard eigh solver.Tree of FC basis block matrices:- (363, 357), data: False|-- (72, 69), data: True|-- (135, 135), data: True|-- (156, 153), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 05:14:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:14:55]-------------------------Compiled with OpenMP support (max 32 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): [4 4 3]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P3m1 (156)------------------------------ primitive cell ------------------------------Lattice vectors: a 4.340259480564546 0.000000000000000 0.000000000000000 b -2.170129740282273 3.758774969185149 0.000000000000000 c 0.000000000000000 0.000000000000000 6.821883009999998Atomic positions (fractional): 1 Te 0.00000000000000 0.00000000000000 0.67132321734328 127.600 2 I 0.66666666666667 0.33333333333333 0.22667470907082 126.904 3 Bi 0.33333333333333 0.66666666666667 0.92130208358589 208.980-------------------------------- supercell ---------------------------------Lattice vectors: a 17.361037922258184 0.000000000000000 0.000000000000000 b -8.680518961129092 15.035099876740595 0.000000000000000 c 0.000000000000000 0.000000000000000 20.465649029999994Atomic positions (fractional): 1 Te 0.00000000000000 0.00000000000000 0.22377440578109 127.600 > 1 2 Te 0.25000000000000 0.00000000000000 0.22377440578109 127.600 > 1 3 Te 0.50000000000000 0.00000000000000 0.22377440578109 127.600 > 1 4 Te 0.75000000000000 0.00000000000000 0.22377440578109 127.600 > 1 5 Te 0.00000000000000 0.25000000000000 0.22377440578109 127.600 > 1 6 Te 0.25000000000000 0.25000000000000 0.22377440578109 127.600 > 1 7 Te 0.50000000000000 0.25000000000000 0.22377440578109 127.600 > 1 8 Te 0.75000000000000 0.25000000000000 0.22377440578109 127.600 > 1 9 Te 0.00000000000000 0.50000000000000 0.22377440578109 127.600 > 1 10 Te 0.25000000000000 0.50000000000000 0.22377440578109 127.600 > 1 11 Te 0.50000000000000 0.50000000000000 0.22377440578109 127.600 > 1 12 Te 0.75000000000000 0.50000000000000 0.22377440578109 127.600 > 1 13 Te 0.00000000000000 0.75000000000000 0.22377440578109 127.600 > 1 14 Te 0.25000000000000 0.75000000000000 0.22377440578109 127.600 > 1 15 Te 0.50000000000000 0.75000000000000 0.22377440578109 127.600 > 1 16 Te 0.75000000000000 0.75000000000000 0.22377440578109 127.600 > 1 17 Te 0.00000000000000 0.00000000000000 0.55710773911443 127.600 > 1 18 Te 0.25000000000000 0.00000000000000 0.55710773911443 127.600 > 1 19 Te 0.50000000000000 0.00000000000000 0.55710773911443 127.600 > 1 20 Te 0.75000000000000 0.00000000000000 0.55710773911443 127.600 > 1 21 Te 0.00000000000000 0.25000000000000 0.55710773911443 127.600 > 1 22 Te 0.25000000000000 0.25000000000000 0.55710773911443 127.600 > 1 23 Te 0.50000000000000 0.25000000000000 0.55710773911443 127.600 > 1 24 Te 0.75000000000000 0.25000000000000 0.55710773911443 127.600 > 1 25 Te 0.00000000000000 0.50000000000000 0.55710773911443 127.600 > 1 26 Te 0.25000000000000 0.50000000000000 0.55710773911443 127.600 > 1 27 Te 0.50000000000000 0.50000000000000 0.55710773911443 127.600 > 1 28 Te 0.75000000000000 0.50000000000000 0.55710773911443 127.600 > 1 29 Te 0.00000000000000 0.75000000000000 0.55710773911443 127.600 > 1 30 Te 0.25000000000000 0.75000000000000 0.55710773911443 127.600 > 1 31 Te 0.50000000000000 0.75000000000000 0.55710773911443 127.600 > 1 32 Te 0.75000000000000 0.75000000000000 0.55710773911443 127.600 > 1 33 Te 0.00000000000000 0.00000000000000 0.89044107244776 127.600 > 1 34 Te 0.25000000000000 0.00000000000000 0.89044107244776 127.600 > 1 35 Te 0.50000000000000 0.00000000000000 0.89044107244776 127.600 > 1 36 Te 0.75000000000000 0.00000000000000 0.89044107244776 127.600 > 1 37 Te 0.00000000000000 0.25000000000000 0.89044107244776 127.600 > 1 38 Te 0.25000000000000 0.25000000000000 0.89044107244776 127.600 > 1 39 Te 0.50000000000000 0.25000000000000 0.89044107244776 127.600 > 1 40 Te 0.75000000000000 0.25000000000000 0.89044107244776 127.600 > 1 41 Te 0.00000000000000 0.50000000000000 0.89044107244776 127.600 > 1 42 Te 0.25000000000000 0.50000000000000 0.89044107244776 127.600 > 1 43 Te 0.50000000000000 0.50000000000000 0.89044107244776 127.600 > 1 44 Te 0.75000000000000 0.50000000000000 0.89044107244776 127.600 > 1 45 Te 0.00000000000000 0.75000000000000 0.89044107244776 127.600 > 1 46 Te 0.25000000000000 0.75000000000000 0.89044107244776 127.600 > 1 47 Te 0.50000000000000 0.75000000000000 0.89044107244776 127.600 > 1 48 Te 0.75000000000000 0.75000000000000 0.89044107244776 127.600 > 1 49 I 0.16666666666667 0.08333333333333 0.07555823635694 126.904 > 49 50 I 0.41666666666667 0.08333333333333 0.07555823635694 126.904 > 49 51 I 0.66666666666667 0.08333333333333 0.07555823635694 126.904 > 49 52 I 0.91666666666667 0.08333333333333 0.07555823635694 126.904 > 49 53 I 0.16666666666667 0.33333333333333 0.07555823635694 126.904 > 49 54 I 0.41666666666667 0.33333333333333 0.07555823635694 126.904 > 49 55 I 0.66666666666667 0.33333333333333 0.07555823635694 126.904 > 49 56 I 0.91666666666667 0.33333333333333 0.07555823635694 126.904 > 49 57 I 0.16666666666667 0.58333333333333 0.07555823635694 126.904 > 49 58 I 0.41666666666667 0.58333333333333 0.07555823635694 126.904 > 49 59 I 0.66666666666667 0.58333333333333 0.07555823635694 126.904 > 49 60 I 0.91666666666667 0.58333333333333 0.07555823635694 126.904 > 49 61 I 0.16666666666667 0.83333333333333 0.07555823635694 126.904 > 49 62 I 0.41666666666667 0.83333333333333 0.07555823635694 126.904 > 49 63 I 0.66666666666667 0.83333333333333 0.07555823635694 126.904 > 49 64 I 0.91666666666667 0.83333333333333 0.07555823635694 126.904 > 49 65 I 0.16666666666667 0.08333333333333 0.40889156969027 126.904 > 49 66 I 0.41666666666667 0.08333333333333 0.40889156969027 126.904 > 49 67 I 0.66666666666667 0.08333333333333 0.40889156969027 126.904 > 49 68 I 0.91666666666667 0.08333333333333 0.40889156969027 126.904 > 49 69 I 0.16666666666667 0.33333333333333 0.40889156969027 126.904 > 49 70 I 0.41666666666667 0.33333333333333 0.40889156969027 126.904 > 49 71 I 0.66666666666667 0.33333333333333 0.40889156969027 126.904 > 49 72 I 0.91666666666667 0.33333333333333 0.40889156969027 126.904 > 49 73 I 0.16666666666667 0.58333333333333 0.40889156969027 126.904 > 49 74 I 0.41666666666667 0.58333333333333 0.40889156969027 126.904 > 49 75 I 0.66666666666667 0.58333333333333 0.40889156969027 126.904 > 49 76 I 0.91666666666667 0.58333333333333 0.40889156969027 126.904 > 49 77 I 0.16666666666667 0.83333333333333 0.40889156969027 126.904 > 49 78 I 0.41666666666667 0.83333333333333 0.40889156969027 126.904 > 49 79 I 0.66666666666667 0.83333333333333 0.40889156969027 126.904 > 49 80 I 0.91666666666667 0.83333333333333 0.40889156969027 126.904 > 49 81 I 0.16666666666667 0.08333333333333 0.74222490302361 126.904 > 49 82 I 0.41666666666667 0.08333333333333 0.74222490302361 126.904 > 49 83 I 0.66666666666667 0.08333333333333 0.74222490302361 126.904 > 49 84 I 0.91666666666667 0.08333333333333 0.74222490302361 126.904 > 49 85 I 0.16666666666667 0.33333333333333 0.74222490302361 126.904 > 49 86 I 0.41666666666667 0.33333333333333 0.74222490302361 126.904 > 49 87 I 0.66666666666667 0.33333333333333 0.74222490302361 126.904 > 49 88 I 0.91666666666667 0.33333333333333 0.74222490302361 126.904 > 49 89 I 0.16666666666667 0.58333333333333 0.74222490302361 126.904 > 49 90 I 0.41666666666667 0.58333333333333 0.74222490302361 126.904 > 49 91 I 0.66666666666667 0.58333333333333 0.74222490302361 126.904 > 49 92 I 0.91666666666667 0.58333333333333 0.74222490302361 126.904 > 49 93 I 0.16666666666667 0.83333333333333 0.74222490302361 126.904 > 49 94 I 0.41666666666667 0.83333333333333 0.74222490302361 126.904 > 49 95 I 0.66666666666667 0.83333333333333 0.74222490302361 126.904 > 49 96 I 0.91666666666667 0.83333333333333 0.74222490302361 126.904 > 49 97 Bi 0.08333333333333 0.16666666666667 0.30710069452863 208.980 > 97 98 Bi 0.33333333333333 0.16666666666667 0.30710069452863 208.980 > 97 99 Bi 0.58333333333333 0.16666666666667 0.30710069452863 208.980 > 97 100 Bi 0.83333333333333 0.16666666666667 0.30710069452863 208.980 > 97 101 Bi 0.08333333333333 0.41666666666667 0.30710069452863 208.980 > 97 102 Bi 0.33333333333333 0.41666666666667 0.30710069452863 208.980 > 97 103 Bi 0.58333333333333 0.41666666666667 0.30710069452863 208.980 > 97 104 Bi 0.83333333333333 0.41666666666667 0.30710069452863 208.980 > 97 105 Bi 0.08333333333333 0.66666666666667 0.30710069452863 208.980 > 97 106 Bi 0.33333333333333 0.66666666666667 0.30710069452863 208.980 > 97 107 Bi 0.58333333333333 0.66666666666667 0.30710069452863 208.980 > 97 108 Bi 0.83333333333333 0.66666666666667 0.30710069452863 208.980 > 97 109 Bi 0.08333333333333 0.91666666666667 0.30710069452863 208.980 > 97 110 Bi 0.33333333333333 0.91666666666667 0.30710069452863 208.980 > 97 111 Bi 0.58333333333333 0.91666666666667 0.30710069452863 208.980 > 97 112 Bi 0.83333333333333 0.91666666666667 0.30710069452863 208.980 > 97 113 Bi 0.08333333333333 0.16666666666667 0.64043402786196 208.980 > 97 114 Bi 0.33333333333333 0.16666666666667 0.64043402786196 208.980 > 97 115 Bi 0.58333333333333 0.16666666666667 0.64043402786196 208.980 > 97 116 Bi 0.83333333333333 0.16666666666667 0.64043402786196 208.980 > 97 117 Bi 0.08333333333333 0.41666666666667 0.64043402786196 208.980 > 97 118 Bi 0.33333333333333 0.41666666666667 0.64043402786196 208.980 > 97 119 Bi 0.58333333333333 0.41666666666667 0.64043402786196 208.980 > 97 120 Bi 0.83333333333333 0.41666666666667 0.64043402786196 208.980 > 97 121 Bi 0.08333333333333 0.66666666666667 0.64043402786196 208.980 > 97 122 Bi 0.33333333333333 0.66666666666667 0.64043402786196 208.980 > 97 123 Bi 0.58333333333333 0.66666666666667 0.64043402786196 208.980 > 97 124 Bi 0.83333333333333 0.66666666666667 0.64043402786196 208.980 > 97 125 Bi 0.08333333333333 0.91666666666667 0.64043402786196 208.980 > 97 126 Bi 0.33333333333333 0.91666666666667 0.64043402786196 208.980 > 97 127 Bi 0.58333333333333 0.91666666666667 0.64043402786196 208.980 > 97 128 Bi 0.83333333333333 0.91666666666667 0.64043402786196 208.980 > 97 129 Bi 0.08333333333333 0.16666666666667 0.97376736119530 208.980 > 97 130 Bi 0.33333333333333 0.16666666666667 0.97376736119530 208.980 > 97 131 Bi 0.58333333333333 0.16666666666667 0.97376736119530 208.980 > 97 132 Bi 0.83333333333333 0.16666666666667 0.97376736119530 208.980 > 97 133 Bi 0.08333333333333 0.41666666666667 0.97376736119530 208.980 > 97 134 Bi 0.33333333333333 0.41666666666667 0.97376736119530 208.980 > 97 135 Bi 0.58333333333333 0.41666666666667 0.97376736119530 208.980 > 97 136 Bi 0.83333333333333 0.41666666666667 0.97376736119530 208.980 > 97 137 Bi 0.08333333333333 0.66666666666667 0.97376736119530 208.980 > 97 138 Bi 0.33333333333333 0.66666666666667 0.97376736119530 208.980 > 97 139 Bi 0.58333333333333 0.66666666666667 0.97376736119530 208.980 > 97 140 Bi 0.83333333333333 0.66666666666667 0.97376736119530 208.980 > 97 141 Bi 0.08333333333333 0.91666666666667 0.97376736119530 208.980 > 97 142 Bi 0.33333333333333 0.91666666666667 0.97376736119530 208.980 > 97 143 Bi 0.58333333333333 0.91666666666667 0.97376736119530 208.980 > 97 144 Bi 0.83333333333333 0.91666666666667 0.97376736119530 208.980 > 97----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 14.0925805 0.0000000 0.0000000 -0.0000000 14.0925805 0.0000000 0.0000000 0.0000000 9.9342623-------------------------- Born effective charges -------------------------- 1 Te -2.6020236 -0.0000000 0.0000000 0.0000000 -2.6020236 0.0000000 0.0000000 0.0000000 0.0215799 2 I -2.8427528 -0.0000000 0.0000000 -0.0000000 -2.8427528 0.0000000 0.0000000 0.0000000 -1.8101435 3 Bi 5.4447764 0.0000000 0.0000000 0.0000000 5.4447764 0.0000000 0.0000000 0.0000000 1.7885637----------------------------------------------------------------------------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[ 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: -0.00000054 (yzy) -0.00000054 (yzy) -0.00000054 (yyz)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 05:15:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:15:05]-------------------------Compiled with OpenMP support (max 32 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): [4 4 3]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P3m1 (156)------------------------------ primitive cell ------------------------------Lattice vectors: a 4.340259480564546 0.000000000000000 0.000000000000000 b -2.170129740282273 3.758774969185149 0.000000000000000 c 0.000000000000000 0.000000000000000 6.821883009999998Atomic positions (fractional): 1 Te 0.00000000000000 0.00000000000000 0.67132321734328 127.600 2 I 0.66666666666667 0.33333333333333 0.22667470907082 126.904 3 Bi 0.33333333333333 0.66666666666667 0.92130208358589 208.980-------------------------------- supercell ---------------------------------Lattice vectors: a 17.361037922258184 0.000000000000000 0.000000000000000 b -8.680518961129092 15.035099876740595 0.000000000000000 c 0.000000000000000 0.000000000000000 20.465649029999994Atomic positions (fractional): 1 Te 0.00000000000000 0.00000000000000 0.22377440578109 127.600 > 1 2 Te 0.25000000000000 0.00000000000000 0.22377440578109 127.600 > 1 3 Te 0.50000000000000 0.00000000000000 0.22377440578109 127.600 > 1 4 Te 0.75000000000000 0.00000000000000 0.22377440578109 127.600 > 1 5 Te 0.00000000000000 0.25000000000000 0.22377440578109 127.600 > 1 6 Te 0.25000000000000 0.25000000000000 0.22377440578109 127.600 > 1 7 Te 0.50000000000000 0.25000000000000 0.22377440578109 127.600 > 1 8 Te 0.75000000000000 0.25000000000000 0.22377440578109 127.600 > 1 9 Te 0.00000000000000 0.50000000000000 0.22377440578109 127.600 > 1 10 Te 0.25000000000000 0.50000000000000 0.22377440578109 127.600 > 1 11 Te 0.50000000000000 0.50000000000000 0.22377440578109 127.600 > 1 12 Te 0.75000000000000 0.50000000000000 0.22377440578109 127.600 > 1 13 Te 0.00000000000000 0.75000000000000 0.22377440578109 127.600 > 1 14 Te 0.25000000000000 0.75000000000000 0.22377440578109 127.600 > 1 15 Te 0.50000000000000 0.75000000000000 0.22377440578109 127.600 > 1 16 Te 0.75000000000000 0.75000000000000 0.22377440578109 127.600 > 1 17 Te 0.00000000000000 0.00000000000000 0.55710773911443 127.600 > 1 18 Te 0.25000000000000 0.00000000000000 0.55710773911443 127.600 > 1 19 Te 0.50000000000000 0.00000000000000 0.55710773911443 127.600 > 1 20 Te 0.75000000000000 0.00000000000000 0.55710773911443 127.600 > 1 21 Te 0.00000000000000 0.25000000000000 0.55710773911443 127.600 > 1 22 Te 0.25000000000000 0.25000000000000 0.55710773911443 127.600 > 1 23 Te 0.50000000000000 0.25000000000000 0.55710773911443 127.600 > 1 24 Te 0.75000000000000 0.25000000000000 0.55710773911443 127.600 > 1 25 Te 0.00000000000000 0.50000000000000 0.55710773911443 127.600 > 1 26 Te 0.25000000000000 0.50000000000000 0.55710773911443 127.600 > 1 27 Te 0.50000000000000 0.50000000000000 0.55710773911443 127.600 > 1 28 Te 0.75000000000000 0.50000000000000 0.55710773911443 127.600 > 1 29 Te 0.00000000000000 0.75000000000000 0.55710773911443 127.600 > 1 30 Te 0.25000000000000 0.75000000000000 0.55710773911443 127.600 > 1 31 Te 0.50000000000000 0.75000000000000 0.55710773911443 127.600 > 1 32 Te 0.75000000000000 0.75000000000000 0.55710773911443 127.600 > 1 33 Te 0.00000000000000 0.00000000000000 0.89044107244776 127.600 > 1 34 Te 0.25000000000000 0.00000000000000 0.89044107244776 127.600 > 1 35 Te 0.50000000000000 0.00000000000000 0.89044107244776 127.600 > 1 36 Te 0.75000000000000 0.00000000000000 0.89044107244776 127.600 > 1 37 Te 0.00000000000000 0.25000000000000 0.89044107244776 127.600 > 1 38 Te 0.25000000000000 0.25000000000000 0.89044107244776 127.600 > 1 39 Te 0.50000000000000 0.25000000000000 0.89044107244776 127.600 > 1 40 Te 0.75000000000000 0.25000000000000 0.89044107244776 127.600 > 1 41 Te 0.00000000000000 0.50000000000000 0.89044107244776 127.600 > 1 42 Te 0.25000000000000 0.50000000000000 0.89044107244776 127.600 > 1 43 Te 0.50000000000000 0.50000000000000 0.89044107244776 127.600 > 1 44 Te 0.75000000000000 0.50000000000000 0.89044107244776 127.600 > 1 45 Te 0.00000000000000 0.75000000000000 0.89044107244776 127.600 > 1 46 Te 0.25000000000000 0.75000000000000 0.89044107244776 127.600 > 1 47 Te 0.50000000000000 0.75000000000000 0.89044107244776 127.600 > 1 48 Te 0.75000000000000 0.75000000000000 0.89044107244776 127.600 > 1 49 I 0.16666666666667 0.08333333333333 0.07555823635694 126.904 > 49 50 I 0.41666666666667 0.08333333333333 0.07555823635694 126.904 > 49 51 I 0.66666666666667 0.08333333333333 0.07555823635694 126.904 > 49 52 I 0.91666666666667 0.08333333333333 0.07555823635694 126.904 > 49 53 I 0.16666666666667 0.33333333333333 0.07555823635694 126.904 > 49 54 I 0.41666666666667 0.33333333333333 0.07555823635694 126.904 > 49 55 I 0.66666666666667 0.33333333333333 0.07555823635694 126.904 > 49 56 I 0.91666666666667 0.33333333333333 0.07555823635694 126.904 > 49 57 I 0.16666666666667 0.58333333333333 0.07555823635694 126.904 > 49 58 I 0.41666666666667 0.58333333333333 0.07555823635694 126.904 > 49 59 I 0.66666666666667 0.58333333333333 0.07555823635694 126.904 > 49 60 I 0.91666666666667 0.58333333333333 0.07555823635694 126.904 > 49 61 I 0.16666666666667 0.83333333333333 0.07555823635694 126.904 > 49 62 I 0.41666666666667 0.83333333333333 0.07555823635694 126.904 > 49 63 I 0.66666666666667 0.83333333333333 0.07555823635694 126.904 > 49 64 I 0.91666666666667 0.83333333333333 0.07555823635694 126.904 > 49 65 I 0.16666666666667 0.08333333333333 0.40889156969027 126.904 > 49 66 I 0.41666666666667 0.08333333333333 0.40889156969027 126.904 > 49 67 I 0.66666666666667 0.08333333333333 0.40889156969027 126.904 > 49 68 I 0.91666666666667 0.08333333333333 0.40889156969027 126.904 > 49 69 I 0.16666666666667 0.33333333333333 0.40889156969027 126.904 > 49 70 I 0.41666666666667 0.33333333333333 0.40889156969027 126.904 > 49 71 I 0.66666666666667 0.33333333333333 0.40889156969027 126.904 > 49 72 I 0.91666666666667 0.33333333333333 0.40889156969027 126.904 > 49 73 I 0.16666666666667 0.58333333333333 0.40889156969027 126.904 > 49 74 I 0.41666666666667 0.58333333333333 0.40889156969027 126.904 > 49 75 I 0.66666666666667 0.58333333333333 0.40889156969027 126.904 > 49 76 I 0.91666666666667 0.58333333333333 0.40889156969027 126.904 > 49 77 I 0.16666666666667 0.83333333333333 0.40889156969027 126.904 > 49 78 I 0.41666666666667 0.83333333333333 0.40889156969027 126.904 > 49 79 I 0.66666666666667 0.83333333333333 0.40889156969027 126.904 > 49 80 I 0.91666666666667 0.83333333333333 0.40889156969027 126.904 > 49 81 I 0.16666666666667 0.08333333333333 0.74222490302361 126.904 > 49 82 I 0.41666666666667 0.08333333333333 0.74222490302361 126.904 > 49 83 I 0.66666666666667 0.08333333333333 0.74222490302361 126.904 > 49 84 I 0.91666666666667 0.08333333333333 0.74222490302361 126.904 > 49 85 I 0.16666666666667 0.33333333333333 0.74222490302361 126.904 > 49 86 I 0.41666666666667 0.33333333333333 0.74222490302361 126.904 > 49 87 I 0.66666666666667 0.33333333333333 0.74222490302361 126.904 > 49 88 I 0.91666666666667 0.33333333333333 0.74222490302361 126.904 > 49 89 I 0.16666666666667 0.58333333333333 0.74222490302361 126.904 > 49 90 I 0.41666666666667 0.58333333333333 0.74222490302361 126.904 > 49 91 I 0.66666666666667 0.58333333333333 0.74222490302361 126.904 > 49 92 I 0.91666666666667 0.58333333333333 0.74222490302361 126.904 > 49 93 I 0.16666666666667 0.83333333333333 0.74222490302361 126.904 > 49 94 I 0.41666666666667 0.83333333333333 0.74222490302361 126.904 > 49 95 I 0.66666666666667 0.83333333333333 0.74222490302361 126.904 > 49 96 I 0.91666666666667 0.83333333333333 0.74222490302361 126.904 > 49 97 Bi 0.08333333333333 0.16666666666667 0.30710069452863 208.980 > 97 98 Bi 0.33333333333333 0.16666666666667 0.30710069452863 208.980 > 97 99 Bi 0.58333333333333 0.16666666666667 0.30710069452863 208.980 > 97 100 Bi 0.83333333333333 0.16666666666667 0.30710069452863 208.980 > 97 101 Bi 0.08333333333333 0.41666666666667 0.30710069452863 208.980 > 97 102 Bi 0.33333333333333 0.41666666666667 0.30710069452863 208.980 > 97 103 Bi 0.58333333333333 0.41666666666667 0.30710069452863 208.980 > 97 104 Bi 0.83333333333333 0.41666666666667 0.30710069452863 208.980 > 97 105 Bi 0.08333333333333 0.66666666666667 0.30710069452863 208.980 > 97 106 Bi 0.33333333333333 0.66666666666667 0.30710069452863 208.980 > 97 107 Bi 0.58333333333333 0.66666666666667 0.30710069452863 208.980 > 97 108 Bi 0.83333333333333 0.66666666666667 0.30710069452863 208.980 > 97 109 Bi 0.08333333333333 0.91666666666667 0.30710069452863 208.980 > 97 110 Bi 0.33333333333333 0.91666666666667 0.30710069452863 208.980 > 97 111 Bi 0.58333333333333 0.91666666666667 0.30710069452863 208.980 > 97 112 Bi 0.83333333333333 0.91666666666667 0.30710069452863 208.980 > 97 113 Bi 0.08333333333333 0.16666666666667 0.64043402786196 208.980 > 97 114 Bi 0.33333333333333 0.16666666666667 0.64043402786196 208.980 > 97 115 Bi 0.58333333333333 0.16666666666667 0.64043402786196 208.980 > 97 116 Bi 0.83333333333333 0.16666666666667 0.64043402786196 208.980 > 97 117 Bi 0.08333333333333 0.41666666666667 0.64043402786196 208.980 > 97 118 Bi 0.33333333333333 0.41666666666667 0.64043402786196 208.980 > 97 119 Bi 0.58333333333333 0.41666666666667 0.64043402786196 208.980 > 97 120 Bi 0.83333333333333 0.41666666666667 0.64043402786196 208.980 > 97 121 Bi 0.08333333333333 0.66666666666667 0.64043402786196 208.980 > 97 122 Bi 0.33333333333333 0.66666666666667 0.64043402786196 208.980 > 97 123 Bi 0.58333333333333 0.66666666666667 0.64043402786196 208.980 > 97 124 Bi 0.83333333333333 0.66666666666667 0.64043402786196 208.980 > 97 125 Bi 0.08333333333333 0.91666666666667 0.64043402786196 208.980 > 97 126 Bi 0.33333333333333 0.91666666666667 0.64043402786196 208.980 > 97 127 Bi 0.58333333333333 0.91666666666667 0.64043402786196 208.980 > 97 128 Bi 0.83333333333333 0.91666666666667 0.64043402786196 208.980 > 97 129 Bi 0.08333333333333 0.16666666666667 0.97376736119530 208.980 > 97 130 Bi 0.33333333333333 0.16666666666667 0.97376736119530 208.980 > 97 131 Bi 0.58333333333333 0.16666666666667 0.97376736119530 208.980 > 97 132 Bi 0.83333333333333 0.16666666666667 0.97376736119530 208.980 > 97 133 Bi 0.08333333333333 0.41666666666667 0.97376736119530 208.980 > 97 134 Bi 0.33333333333333 0.41666666666667 0.97376736119530 208.980 > 97 135 Bi 0.58333333333333 0.41666666666667 0.97376736119530 208.980 > 97 136 Bi 0.83333333333333 0.41666666666667 0.97376736119530 208.980 > 97 137 Bi 0.08333333333333 0.66666666666667 0.97376736119530 208.980 > 97 138 Bi 0.33333333333333 0.66666666666667 0.97376736119530 208.980 > 97 139 Bi 0.58333333333333 0.66666666666667 0.97376736119530 208.980 > 97 140 Bi 0.83333333333333 0.66666666666667 0.97376736119530 208.980 > 97 141 Bi 0.08333333333333 0.91666666666667 0.97376736119530 208.980 > 97 142 Bi 0.33333333333333 0.91666666666667 0.97376736119530 208.980 > 97 143 Bi 0.58333333333333 0.91666666666667 0.97376736119530 208.980 > 97 144 Bi 0.83333333333333 0.91666666666667 0.97376736119530 208.980 > 97----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 14.0925805 0.0000000 0.0000000 -0.0000000 14.0925805 0.0000000 0.0000000 0.0000000 9.9342623-------------------------- Born effective charges -------------------------- 1 Te -2.6020236 -0.0000000 0.0000000 0.0000000 -2.6020236 0.0000000 0.0000000 0.0000000 0.0215799 2 I -2.8427528 -0.0000000 0.0000000 -0.0000000 -2.8427528 0.0000000 0.0000000 0.0000000 -1.8101435 3 Bi 5.4447764 0.0000000 0.0000000 0.0000000 5.4447764 0.0000000 0.0000000 0.0000000 1.7885637----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000054 (yzy) -0.00000054 (yzy) -0.00000054 (yyz)Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 13 13 7 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.86, Number of G-points: 299, Lambda: 0.32Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/126) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 126Calculating 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 1.927 ( 0.000 0.000 0.000) 0.000 1.927 ( 0.000 0.000 -0.000) 0.000 2.911 ( 0.000 0.000 0.000) 0.000 3.306 ( 0.000 0.000 0.000) 0.000 3.306 ( 0.000 0.000 0.000) 0.000 4.465 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/126) =======================q-point: ( 0.08 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.230 ( 10.136 5.852 3.880) 12.330 0.298 ( 12.382 7.149 9.459) 17.143 0.541 ( 21.964 12.681 -7.014) 26.314 1.936 ( 0.737 0.426 0.221) 0.880 2.495 ( -2.233 -1.289 -0.162) 2.584 2.893 ( -1.455 -0.840 0.086) 1.683 3.297 ( -0.795 -0.459 0.261) 0.954 3.938 ( -0.780 -0.450 -0.735) 1.163 4.414 ( -4.202 -2.426 0.640) 4.894======================= Grid point 2 (3/126) =======================q-point: ( 0.15 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.480 ( 10.871 6.277 3.132) 12.938 0.580 ( 11.429 6.598 6.073) 14.527 1.019 ( 18.123 10.463 -4.899) 21.493 1.957 ( 0.946 0.546 0.778) 1.341 2.420 ( -4.016 -2.319 -0.533) 4.668 2.849 ( -2.122 -1.225 0.769) 2.568 3.271 ( -1.279 -0.739 0.585) 1.589 3.902 ( -2.525 -1.458 -0.877) 3.045 4.282 ( -6.310 -3.643 1.292) 7.400======================= Grid point 3 (4/126) =======================q-point: ( 0.23 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.730 ( 9.939 5.738 3.713) 12.063 0.830 ( 9.555 5.516 3.444) 11.558 1.385 ( 12.564 7.254 -1.621) 14.598 1.976 ( 0.665 0.384 1.197) 1.422 2.314 ( -4.558 -2.632 -0.569) 5.294 2.803 ( -1.643 -0.949 1.478) 2.405 3.240 ( -1.314 -0.759 0.819) 1.724 3.797 ( -6.706 -3.872 -0.701) 7.775 4.153 ( -3.895 -2.249 1.785) 4.838======================= Grid point 4 (5/126) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.936 ( 7.304 4.217 5.284) 9.952 1.024 ( 6.756 3.901 2.745) 8.270 1.604 ( 6.001 3.465 2.224) 7.277 1.991 ( 0.590 0.341 0.808) 1.057 2.226 ( -2.542 -1.468 -1.057) 3.120 2.774 ( -0.883 -0.510 1.300) 1.652 3.211 ( -1.118 -0.645 0.774) 1.505 3.604 ( -8.687 -5.015 -0.055) 10.031 4.100 ( -1.038 -0.599 1.615) 2.011======================= Grid point 5 (6/126) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.073 ( 4.300 2.483 5.298) 7.261 1.149 ( 3.805 2.197 2.613) 5.112 1.683 ( 1.283 0.740 3.829) 4.106 2.004 ( 0.449 0.259 0.135) 0.535 2.193 ( -0.633 -0.366 -1.451) 1.625 2.756 ( -0.681 -0.393 0.539) 0.953 3.189 ( -0.685 -0.396 0.415) 0.894 3.426 ( -5.901 -3.407 0.539) 6.835 4.088 ( -0.163 -0.094 1.045) 1.062======================= Grid point 6 (7/126) =======================q-point: ( 0.46 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.140 ( 1.442 0.833 2.240) 2.791 1.207 ( 1.210 0.699 1.198) 1.841 1.693 ( 0.004 0.002 1.740) 1.740 2.010 ( 0.112 0.064 -0.062) 0.143 2.182 ( -0.283 -0.163 -0.595) 0.679 2.743 ( -0.333 -0.192 0.063) 0.390 3.179 ( -0.188 -0.108 0.086) 0.233 3.335 ( -1.810 -1.045 0.371) 2.123 4.087 ( 0.014 0.008 0.340) 0.340======================= Grid point 14 (8/126) =======================q-point: ( 0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.327 ( 5.144 8.910 0.000) 10.288 0.583 ( 7.949 13.768 0.000) 15.897 0.888 ( 10.898 18.876 0.000) 21.796 1.953 ( 0.706 1.222 0.000) 1.411 2.443 ( -2.094 -3.627 0.000) 4.189 2.861 ( -1.274 -2.207 0.000) 2.549 3.280 ( -0.650 -1.126 0.000) 1.300 3.922 ( -0.728 -1.260 0.000) 1.455 4.316 ( -3.899 -6.754 0.000) 7.799======================= Grid point 15 (9/126) =======================q-point: ( 0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.552 ( 10.731 5.418 2.294) 12.238 0.840 ( 5.385 13.358 2.082) 14.552 1.252 ( 11.716 11.469 -1.698) 16.483 1.982 ( 0.599 1.929 0.583) 2.103 2.353 ( -3.421 -3.896 -0.335) 5.196 2.811 ( -1.467 -2.448 0.723) 2.944 3.253 ( -1.074 -1.046 0.384) 1.548 3.872 ( -4.038 -1.610 -0.516) 4.378 4.164 ( -3.767 -7.662 1.003) 8.597======================= Grid point 16 (10/126) =======================q-point: ( 0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.788 ( 10.148 3.375 4.081) 11.447 1.043 ( 3.235 11.117 1.859) 11.726 1.517 ( 8.128 5.373 0.548) 9.758 2.010 ( -0.271 2.832 0.724) 2.936 2.256 ( -3.105 -2.816 -0.633) 4.239 2.767 ( -0.468 -2.455 1.190) 2.768 3.224 ( -1.047 -0.686 0.536) 1.362 3.724 ( -9.311 -3.271 -0.316) 9.874 4.065 ( 0.704 -6.140 1.446) 6.347======================= Grid point 17 (11/126) =======================q-point: ( 0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.970 ( 7.533 1.411 5.827) 9.628 1.179 ( 0.859 8.427 1.675) 8.635 1.649 ( 3.429 1.015 2.944) 4.633 2.027 ( -1.125 2.779 0.392) 3.024 2.202 ( -0.911 -0.751 -1.381) 1.817 2.743 ( 0.375 -2.361 0.873) 2.545 3.204 ( -0.899 0.093 0.379) 0.981 3.519 ( -8.772 -3.404 0.378) 9.417 4.040 ( 2.381 -5.086 1.134) 5.729======================= Grid point 18 (12/126) =======================q-point: ( 0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.083 ( 4.671 -0.390 4.794) 6.705 1.248 ( -1.261 6.153 0.946) 6.352 1.683 ( 0.881 -0.576 2.654) 2.855 2.030 ( -1.149 1.985 -0.125) 2.297 2.192 ( -0.492 0.407 -1.037) 1.218 2.728 ( 0.575 -2.135 0.314) 2.233 3.195 ( -0.820 1.039 0.091) 1.327 3.372 ( -4.400 -2.021 0.625) 4.882 4.036 ( 2.757 -4.916 0.564) 5.665======================= Grid point 19 (13/126) =======================q-point: ( 0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.124 ( 1.352 -2.343 -0.000) 2.705 1.267 ( -2.777 4.809 0.000) 5.553 1.686 ( 0.375 -0.649 0.000) 0.749 2.029 ( -0.938 1.624 -0.000) 1.875 2.189 ( -0.507 0.879 0.000) 1.015 2.722 ( 1.017 -1.761 -0.000) 2.034 3.193 ( -0.866 1.500 -0.000) 1.732 3.323 ( 0.079 -0.137 0.000) 0.159 4.035 ( 2.853 -4.942 -0.000) 5.707======================= Grid point 29 (14/126) =======================q-point: ( 0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.707 ( 5.049 8.745 0.000) 10.098 1.079 ( 5.725 9.915 0.000) 11.449 1.464 ( 5.077 8.794 0.000) 10.155 2.031 ( 1.532 2.654 0.000) 3.064 2.271 ( -2.278 -3.945 0.000) 4.555 2.756 ( -1.544 -2.674 0.000) 3.087 3.230 ( -0.589 -1.020 0.000) 1.178 3.819 ( -2.677 -4.637 0.000) 5.354 3.999 ( -4.039 -6.996 0.000) 8.078======================= Grid point 30 (15/126) =======================q-point: ( 0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.876 ( 5.711 4.555 2.756) 7.808 1.247 ( 2.442 8.811 0.559) 9.161 1.599 ( 3.514 2.600 0.954) 4.474 2.078 ( -0.212 3.412 0.334) 3.435 2.206 ( -1.075 -1.915 -0.724) 2.313 2.710 ( -0.290 -2.890 0.516) 2.950 3.216 ( -0.365 -0.044 0.099) 0.380 3.656 ( -9.440 -3.777 0.073) 10.168 3.920 ( 2.532 -7.383 0.608) 7.829======================= Grid point 31 (16/126) =======================q-point: ( 0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.994 ( 4.685 0.433 4.249) 6.340 1.347 ( -0.795 7.894 0.547) 7.953 1.652 ( 1.759 -0.502 1.764) 2.541 2.083 ( -2.020 2.160 0.081) 2.959 2.201 ( 0.439 0.942 -1.118) 1.526 2.686 ( 0.850 -2.950 0.528) 3.115 3.217 ( -0.179 1.237 -0.038) 1.250 3.460 ( -8.069 -2.507 0.582) 8.469 3.904 ( 4.026 -7.823 0.414) 8.808======================= Grid point 32 (17/126) =======================q-point: ( 0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.052 ( 3.229 -2.675 2.133) 4.704 1.385 ( -3.057 6.746 0.188) 7.409 1.668 ( 0.878 -0.697 0.912) 1.445 2.068 ( -1.453 1.417 -0.176) 2.037 2.217 ( -0.708 2.186 -0.442) 2.340 2.676 ( 1.313 -2.779 0.224) 3.082 3.232 ( -0.583 2.528 -0.159) 2.599 3.338 ( -3.152 -1.310 0.461) 3.445 3.898 ( 4.503 -8.088 0.117) 9.258======================= Grid point 43 (18/126) =======================q-point: ( 0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.950 ( 1.440 2.494 0.000) 2.880 1.402 ( 3.560 6.166 0.000) 7.120 1.628 ( 0.350 0.606 0.000) 0.700 2.120 ( -0.055 -0.096 0.000) 0.111 2.198 ( 1.025 1.775 0.000) 2.050 2.659 ( -1.117 -1.934 0.000) 2.233 3.225 ( 0.524 0.907 0.000) 1.047 3.551 ( -3.829 -6.633 0.000) 7.659 3.796 ( -2.408 -4.170 0.000) 4.816======================= Grid point 44 (19/126) =======================q-point: ( 0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.981 ( 1.666 -1.389 1.307) 2.533 1.485 ( -0.678 4.942 0.137) 4.990 1.644 ( 1.206 0.231 0.488) 1.321 2.100 ( -1.198 -0.276 -0.068) 1.231 2.248 ( 0.747 3.287 -0.388) 3.393 2.632 ( 0.344 -2.192 0.238) 2.231 3.251 ( 0.802 1.952 -0.117) 2.114 3.409 ( -5.781 -2.669 0.338) 6.376 3.743 ( 2.501 -7.145 0.004) 7.570======================= Grid point 45 (20/126) =======================q-point: ( 0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.988 ( 1.730 -2.997 -0.000) 3.460 1.499 ( -2.266 3.925 0.000) 4.532 1.660 ( -0.012 0.021 0.000) 0.024 2.086 ( -0.260 0.450 0.000) 0.520 2.274 ( -1.661 2.877 -0.000) 3.322 2.624 ( 1.214 -2.104 0.000) 2.429 3.287 ( -1.102 1.909 -0.000) 2.204 3.323 ( -0.279 0.484 0.000) 0.559 3.730 ( 4.349 -7.533 -0.000) 8.698======================= Grid point 58 (21/126) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.954 ( -0.530 -0.918 0.000) 1.060 1.539 ( 0.482 0.834 0.000) 0.963 1.663 ( 0.538 0.932 0.000) 1.076 2.090 ( -0.204 -0.353 0.000) 0.408 2.309 ( 1.133 1.962 0.000) 2.266 2.600 ( -0.480 -0.832 0.000) 0.961 3.294 ( 1.242 2.151 0.000) 2.484 3.350 ( -1.638 -2.837 0.000) 3.276 3.638 ( -1.560 -2.703 0.000) 3.121======================= Grid point 181 (22/126) =======================q-point: ( 0.00 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.228 ( 0.000 0.000 9.619) 9.619 0.228 ( 0.000 -0.000 9.619) 9.619 0.366 ( 0.000 0.000 16.145) 16.145 1.947 ( 0.000 0.000 1.811) 1.811 1.947 ( 0.000 0.000 1.811) 1.811 3.092 ( 0.000 0.000 -0.805) 0.805 3.316 ( -0.000 0.000 0.940) 0.940 3.316 ( 0.000 -0.000 0.940) 0.940 4.527 ( 0.000 0.000 0.487) 0.487======================= Grid point 182 (23/126) =======================q-point: ( 0.08 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.323 ( 12.145 7.012 2.790) 14.299 0.486 ( 10.319 5.957 7.214) 13.929 0.551 ( 14.397 8.312 8.840) 18.829 1.956 ( 0.642 0.371 1.614) 1.776 2.300 ( 8.395 4.847 -11.340) 14.918 2.966 ( -4.222 -2.438 3.682) 6.110 3.310 ( -0.713 -0.412 0.962) 1.266 3.657 ( 11.815 6.821 -14.160) 19.663 4.454 ( -5.121 -2.956 1.401) 6.077======================= Grid point 183 (24/126) =======================q-point: ( 0.15 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.575 ( 9.921 5.728 4.210) 12.205 0.704 ( 8.265 4.772 4.680) 10.629 0.960 ( 17.945 10.360 0.355) 20.724 1.976 ( 0.951 0.549 1.010) 1.492 2.355 ( -1.249 -0.721 -4.624) 4.844 2.887 ( -2.778 -1.604 2.142) 3.857 3.286 ( -1.212 -0.700 0.763) 1.594 3.793 ( 1.405 0.811 -7.664) 7.834 4.311 ( -6.489 -3.746 0.978) 7.556======================= Grid point 184 (25/126) =======================q-point: ( 0.23 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.807 ( 9.629 5.559 2.853) 11.479 0.887 ( 7.437 4.294 1.583) 8.732 1.346 ( 14.293 8.252 -1.549) 16.577 1.993 ( 0.415 0.240 0.428) 0.643 2.296 ( -3.221 -1.859 -1.044) 3.863 2.831 ( -1.915 -1.106 1.030) 2.439 3.256 ( -1.331 -0.769 0.570) 1.639 3.750 ( -4.948 -2.857 -3.302) 6.599 4.181 ( -3.929 -2.268 0.596) 4.575======================= Grid point 185 (26/126) =======================q-point: ( 0.31 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.013 ( 7.341 4.238 1.680) 8.641 1.053 ( 6.382 3.685 -0.074) 7.370 1.620 ( 8.544 4.933 -0.798) 9.898 1.996 ( -0.058 -0.033 -0.258) 0.266 2.222 ( -2.702 -1.560 0.641) 3.186 2.792 ( -1.498 -0.865 0.408) 1.777 3.223 ( -1.394 -0.805 0.325) 1.642 3.590 ( -7.555 -4.362 -1.214) 8.808 4.125 ( -1.243 -0.717 0.605) 1.557======================= Grid point 186 (27/126) =======================q-point: ( 0.38 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.137 ( 2.911 1.681 0.619) 3.418 1.175 ( 3.614 2.087 -0.166) 4.176 1.742 ( 1.889 1.091 1.353) 2.567 1.996 ( 0.038 0.022 -0.868) 0.869 2.179 ( -0.911 -0.526 0.296) 1.093 2.759 ( -1.242 -0.717 -0.282) 1.461 3.192 ( -1.159 -0.669 -0.138) 1.345 3.435 ( -5.116 -2.954 0.257) 5.913 4.103 ( -0.780 -0.450 0.302) 0.950======================= Grid point 187 (28/126) =======================q-point: ( 0.46 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.149 ( -1.741 -1.005 -1.356) 2.425 1.215 ( -0.294 -0.170 -0.539) 0.637 1.730 ( -2.200 -1.270 1.623) 3.014 1.998 ( 0.185 0.107 -0.991) 1.014 2.173 ( 0.303 0.175 -0.173) 0.390 2.740 ( -0.347 -0.200 -0.521) 0.657 3.173 ( -0.443 -0.256 -0.606) 0.793 3.352 ( -2.024 -1.169 1.064) 2.568 4.087 ( -0.613 -0.354 -0.354) 0.792======================= Grid point 188 (29/126) =======================q-point: (-0.46 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.066 ( -4.925 -2.844 -4.271) 7.113 1.169 ( -3.219 -1.859 -2.247) 4.343 1.665 ( -2.921 -1.686 -0.773) 3.460 2.001 ( -0.042 -0.025 -0.821) 0.823 2.193 ( 1.393 0.804 0.416) 1.661 2.738 ( 0.057 0.033 -0.509) 0.513 3.170 ( 0.113 0.065 -0.719) 0.730 3.338 ( 1.101 0.636 0.654) 1.430 4.075 ( -0.431 -0.249 -0.743) 0.894======================= Grid point 189 (30/126) =======================q-point: (-0.38 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.935 ( -5.720 -3.302 -7.012) 9.633 1.077 ( -4.443 -2.565 -3.765) 6.364 1.603 ( -2.347 -1.355 -3.336) 4.298 1.991 ( -0.850 -0.491 -0.948) 1.365 2.229 ( 1.375 0.794 1.750) 2.363 2.738 ( 0.006 0.003 -1.050) 1.050 3.177 ( 0.505 0.291 -0.678) 0.894 3.416 ( 5.602 3.234 -0.280) 6.474 4.066 ( -0.269 -0.155 -0.921) 0.971======================= Grid point 190 (31/126) =======================q-point: (-0.31 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.808 ( -5.215 -3.011 -6.535) 8.887 0.956 ( -6.068 -3.503 -3.164) 7.687 1.540 ( -3.609 -2.084 -3.448) 5.409 1.965 ( -1.155 -0.667 -1.450) 1.970 2.260 ( 1.599 0.923 1.916) 2.661 2.744 ( 0.651 0.376 -1.326) 1.524 3.195 ( 1.015 0.586 -0.714) 1.373 3.592 ( 8.635 4.985 -1.090) 10.030 4.067 ( 0.635 0.367 -1.295) 1.488======================= Grid point 191 (32/126) =======================q-point: (-0.23 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.671 ( -6.688 -3.862 -1.849) 7.941 0.776 ( -9.321 -5.382 -0.906) 10.801 1.399 ( -8.842 -5.105 -0.427) 10.219 1.946 ( -0.430 -0.248 -1.573) 1.649 2.316 ( 3.005 1.735 -0.317) 3.484 2.779 ( 2.512 1.450 -0.560) 2.954 3.225 ( 1.501 0.867 -0.604) 1.836 3.773 ( 5.354 3.091 -2.754) 6.768 4.120 ( 4.486 2.590 -1.131) 5.302======================= Grid point 192 (33/126) =======================q-point: (-0.15 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.492 ( -8.097 -4.675 4.008) 10.173 0.516 ( -12.435 -7.179 1.221) 14.410 1.115 ( -14.982 -8.650 3.412) 17.633 1.943 ( 0.091 0.053 -0.519) 0.530 2.372 ( 0.864 0.499 -4.208) 4.325 2.861 ( 4.087 2.360 1.396) 4.922 3.263 ( 1.692 0.977 -0.154) 1.960 3.817 ( -1.530 -0.884 -7.299) 7.510 4.276 ( 7.724 4.460 0.435) 8.930======================= Grid point 193 (34/126) =======================q-point: (-0.08 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.222 ( -10.742 -6.202 5.088) 13.407 0.326 ( -4.816 -2.781 10.390) 11.784 0.708 ( -18.913 -10.919 7.252) 23.011 1.945 ( 0.055 0.032 1.020) 1.022 2.306 ( -8.744 -5.049 -11.113) 15.015 2.962 ( 4.697 2.712 3.513) 6.461 3.299 ( 1.215 0.701 0.491) 1.486 3.672 ( -12.496 -7.214 -13.909) 20.041 4.445 ( 6.012 3.471 1.516) 7.105======================= Grid point 195 (35/126) =======================q-point: ( 0.08 0.08 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.454 ( 7.349 4.614 8.772) 12.339 0.558 ( 14.972 10.761 0.079) 18.439 0.941 ( 3.025 18.932 3.576) 19.503 1.960 ( 1.418 0.239 0.640) 1.575 2.365 ( -0.363 0.546 -5.856) 5.892 2.895 ( -1.471 -4.079 2.321) 4.919 3.284 ( -0.090 -1.799 0.323) 1.830 3.794 ( 1.434 4.385 -9.278) 10.362 4.335 ( -3.300 -8.106 1.082) 8.818======================= Grid point 196 (36/126) =======================q-point: ( 0.15 0.08 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.654 ( 10.039 3.854 5.681) 12.162 0.867 ( 7.459 10.168 0.678) 12.629 1.217 ( 9.751 12.222 -1.337) 15.692 1.993 ( 1.117 1.270 0.420) 1.743 2.325 ( -2.450 -2.177 -2.018) 3.849 2.834 ( -1.088 -3.377 1.165) 3.734 3.259 ( -0.542 -1.661 0.220) 1.761 3.810 ( -2.615 0.409 -4.582) 5.292 4.184 ( -3.174 -8.363 0.627) 8.966======================= Grid point 197 (37/126) =======================q-point: ( 0.23 0.08 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.875 ( 10.268 3.148 3.420) 11.271 1.057 ( 3.312 9.560 -0.502) 10.130 1.498 ( 10.392 5.903 -2.092) 12.134 2.018 ( -0.366 2.277 0.048) 2.306 2.252 ( -2.825 -2.298 0.229) 3.649 2.788 ( -0.449 -2.968 0.625) 3.067 3.233 ( -0.755 -1.173 0.225) 1.413 3.699 ( -8.251 -2.229 -1.841) 8.742 4.087 ( 0.991 -6.670 0.437) 6.757======================= Grid point 198 (38/126) =======================q-point: ( 0.31 0.08 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.059 ( 7.197 1.364 2.183) 7.643 1.186 ( 1.307 7.683 -0.857) 7.840 1.681 ( 5.914 1.127 -0.072) 6.021 2.027 ( -1.551 2.835 -0.349) 3.251 2.193 ( -1.498 -1.153 0.583) 1.978 2.754 ( -0.205 -2.725 0.081) 2.734 3.210 ( -1.028 -0.260 0.133) 1.069 3.519 ( -7.941 -2.713 -0.357) 8.399 4.058 ( 2.262 -5.564 0.480) 6.026======================= Grid point 199 (39/126) =======================q-point: ( 0.38 0.08 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.136 ( 1.435 -1.755 -0.123) 2.270 1.262 ( -0.888 6.095 0.384) 6.171 1.733 ( 0.622 -1.482 1.785) 2.402 2.024 ( -1.569 2.369 -0.405) 2.870 2.176 ( -0.246 0.371 -0.296) 0.535 2.728 ( 0.236 -2.227 -0.487) 2.292 3.193 ( -1.158 0.940 -0.209) 1.506 3.387 ( -4.115 -1.855 0.762) 4.578 4.043 ( 2.203 -5.222 0.114) 5.668======================= Grid point 200 (40/126) =======================q-point: ( 0.46 0.08 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.087 ( -2.880 -4.268 -2.822) 5.871 1.272 ( -4.403 4.999 -0.007) 6.662 1.696 ( -2.274 -1.784 0.902) 3.028 2.026 ( -1.010 2.304 -0.319) 2.536 2.185 ( 0.446 1.094 -0.300) 1.219 2.718 ( 0.957 -1.904 -0.506) 2.190 3.189 ( -1.036 1.832 -0.405) 2.143 3.334 ( -0.541 -0.594 0.919) 1.220 4.031 ( 2.279 -4.919 -0.365) 5.433======================= Grid point 202 (41/126) =======================q-point: (-0.46 0.08 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.968 ( -4.589 -4.909 -5.219) 8.508 1.216 ( -7.239 4.921 -2.093) 9.000 1.634 ( -2.626 -1.264 -1.754) 3.401 2.028 ( -1.703 2.382 -0.351) 2.949 2.213 ( 1.240 0.968 0.833) 1.780 2.718 ( 1.150 -1.869 -0.661) 2.292 3.190 ( -0.859 1.722 -0.280) 1.944 3.365 ( 3.467 2.327 0.067) 4.176 4.022 ( 2.284 -4.677 -0.608) 5.240======================= Grid point 203 (42/126) =======================q-point: (-0.38 0.08 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.842 ( -4.552 -3.534 -5.657) 8.075 1.123 ( -9.052 4.990 -3.300) 10.850 1.575 ( -2.898 -1.514 -3.628) 4.884 2.013 ( -2.586 2.408 -0.815) 3.627 2.240 ( 1.242 0.183 1.944) 2.314 2.722 ( 1.321 -1.301 -0.988) 2.101 3.196 ( -0.133 1.220 -0.359) 1.279 3.506 ( 7.330 5.829 -0.737) 9.394 4.017 ( 2.533 -4.425 -0.912) 5.179======================= Grid point 204 (43/126) =======================q-point: (-0.31 0.08 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.727 ( -5.588 -2.344 -1.721) 6.299 0.990 ( -11.650 4.393 -2.657) 12.732 1.477 ( -5.809 -3.762 -2.890) 7.500 1.990 ( -2.757 2.404 -1.128) 3.828 2.275 ( 2.716 0.437 1.040) 2.941 2.746 ( 2.267 0.146 -0.723) 2.384 3.213 ( 0.842 0.968 -0.523) 1.386 3.710 ( 7.067 6.253 -1.550) 9.563 4.036 ( 4.677 -3.071 -1.185) 5.719======================= Grid point 205 (44/126) =======================q-point: (-0.23 0.08 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.586 ( -8.040 -0.984 4.529) 9.280 0.795 ( -15.147 4.102 -1.405) 15.755 1.273 ( -11.678 -6.139 0.100) 13.194 1.969 ( -1.846 1.781 -0.613) 2.638 2.336 ( 3.176 0.101 -1.680) 3.594 2.809 ( 3.767 1.456 0.451) 4.063 3.245 ( 1.563 0.975 -0.348) 1.874 3.824 ( 1.031 1.339 -4.379) 4.694 4.153 ( 9.237 1.203 -0.070) 9.316======================= Grid point 210 (45/126) =======================q-point: ( 0.15 0.15 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.749 ( 7.674 4.758 3.040) 9.527 1.069 ( 7.505 9.039 -0.734) 11.771 1.425 ( 4.620 7.951 -3.328) 9.779 2.029 ( 2.154 2.103 -0.232) 3.019 2.273 ( -2.298 -2.647 0.212) 3.511 2.760 ( -0.529 -3.461 0.281) 3.512 3.228 ( -0.121 -1.205 -0.207) 1.228 3.793 ( -2.640 -3.007 -2.194) 4.563 3.999 ( -2.538 -8.319 -0.066) 8.698======================= Grid point 211 (46/126) =======================q-point: ( 0.23 0.15 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.932 ( 8.349 1.940 1.971) 8.795 1.248 ( 2.738 8.867 -0.387) 9.289 1.582 ( 6.249 2.525 -2.361) 7.142 2.079 ( 0.247 3.309 -0.197) 3.324 2.208 ( -2.119 -1.722 0.904) 2.876 2.720 ( -0.024 -3.388 0.309) 3.402 3.218 ( -0.190 -0.140 0.106) 0.258 3.649 ( -8.737 -3.066 -0.631) 9.281 3.928 ( 3.186 -8.005 0.137) 8.617======================= Grid point 212 (47/126) =======================q-point: ( 0.31 0.15 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.059 ( 5.066 -1.330 1.569) 5.468 1.355 ( -0.490 8.335 0.256) 8.353 1.680 ( 3.663 -0.772 0.718) 3.812 2.090 ( -2.439 2.450 0.524) 3.496 2.184 ( 0.075 0.804 -0.363) 0.885 2.691 ( 0.518 -3.186 -0.155) 3.232 3.219 ( -0.287 1.219 0.231) 1.273 3.471 ( -7.500 -2.189 0.347) 7.820 3.914 ( 4.044 -8.050 0.484) 9.022======================= Grid point 213 (48/126) =======================q-point: ( 0.38 0.15 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.077 ( -0.066 -3.512 0.236) 3.520 1.402 ( -3.038 6.929 1.199) 7.660 1.700 ( 0.076 -1.350 1.994) 2.409 2.071 ( -1.503 1.625 0.451) 2.259 2.203 ( -0.303 2.529 -0.817) 2.674 2.674 ( 1.029 -2.851 -0.497) 3.072 3.233 ( -0.636 2.865 0.253) 2.945 3.354 ( -3.417 -1.500 0.886) 3.835 3.904 ( 4.117 -7.934 0.397) 8.948======================= Grid point 214 (49/126) =======================q-point: (-0.54 0.15 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.004 ( -3.545 -3.178 -1.793) 5.087 1.391 ( -5.581 6.107 0.523) 8.289 1.665 ( -2.169 -1.152 0.636) 2.537 2.075 ( -0.406 2.099 0.434) 2.182 2.219 ( -0.606 2.106 -0.263) 2.207 2.668 ( 1.519 -2.652 -0.454) 3.090 3.239 ( -2.159 2.423 0.574) 3.296 3.337 ( 2.104 1.604 0.320) 2.665 3.899 ( 4.202 -7.542 0.130) 8.635======================= Grid point 215 (50/126) =======================q-point: (-0.46 0.15 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.909 ( -4.676 -0.350 -3.036) 5.586 1.332 ( -7.866 5.658 -0.854) 9.727 1.613 ( -2.557 -0.807 -1.818) 3.240 2.084 ( -1.689 2.700 0.056) 3.185 2.225 ( 0.117 -0.089 0.988) 0.999 2.675 ( 1.936 -1.855 -0.400) 2.711 3.221 ( -1.396 0.935 0.357) 1.718 3.451 ( 5.889 6.015 -0.254) 8.421 3.897 ( 4.026 -6.964 -0.218) 8.046======================= Grid point 216 (51/126) =======================q-point: (-0.38 0.15 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.833 ( -5.644 2.688 -1.284) 6.381 1.227 ( -9.713 4.074 -1.161) 10.597 1.547 ( -4.543 -0.626 -3.651) 5.861 2.068 ( -2.968 2.253 -0.512) 3.761 2.232 ( 1.801 -0.990 1.505) 2.548 2.703 ( 2.487 -0.186 -0.183) 2.501 3.214 ( -0.149 0.506 -0.021) 0.528 3.647 ( 7.804 6.625 -0.688) 10.260 3.906 ( 4.510 -5.136 -0.656) 6.866======================= Grid point 224 (52/126) =======================q-point: ( 0.23 0.23 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.955 ( 5.425 0.679 0.417) 5.483 1.408 ( 4.327 6.353 0.440) 7.699 1.615 ( 2.764 1.236 -1.168) 3.245 2.123 ( 0.837 0.127 0.214) 0.873 2.203 ( -0.869 1.839 0.509) 2.096 2.660 ( -0.712 -2.364 0.052) 2.469 3.228 ( 0.514 1.081 0.353) 1.248 3.552 ( -3.093 -6.548 0.154) 7.244 3.799 ( -1.767 -3.996 0.224) 4.375======================= Grid point 225 (53/126) =======================q-point: ( 0.31 0.23 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.022 ( 2.586 -1.787 2.358) 3.929 1.501 ( -0.356 5.240 1.218) 5.392 1.670 ( 2.266 0.298 1.811) 2.916 2.103 ( -1.379 -0.653 0.410) 1.580 2.238 ( 0.313 3.748 -0.523) 3.797 2.633 ( 0.321 -2.311 -0.172) 2.340 3.256 ( 0.752 2.188 0.560) 2.380 3.423 ( -5.376 -2.624 0.853) 6.042 3.754 ( 2.552 -6.873 0.947) 7.393======================= Grid point 226 (54/126) =======================q-point: ( 0.38 0.23 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.015 ( -0.693 -2.049 2.479) 3.290 1.519 ( -2.530 4.061 1.724) 5.086 1.686 ( -0.841 -0.000 2.292) 2.441 2.087 ( -0.001 0.215 0.078) 0.228 2.268 ( -1.210 3.074 -0.575) 3.353 2.621 ( 0.867 -1.987 -0.213) 2.179 3.300 ( -0.104 2.630 1.158) 2.875 3.330 ( -1.688 0.006 0.665) 1.815 3.742 ( 4.090 -7.164 1.042) 8.314======================= Grid point 228 (55/126) =======================q-point: (-0.54 0.23 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.977 ( -2.287 0.675 1.053) 2.607 1.496 ( -4.693 3.399 1.097) 5.897 1.650 ( -2.466 -0.132 0.933) 2.640 2.104 ( 1.091 0.714 0.300) 1.338 2.252 ( -2.644 0.584 -0.088) 2.709 2.626 ( 1.601 -1.009 -0.148) 1.898 3.260 ( -2.367 0.003 0.747) 2.482 3.412 ( 4.739 4.276 0.587) 6.410 3.752 ( 4.436 -5.410 0.733) 7.034======================= Grid point 239 (56/126) =======================q-point: ( 0.31 0.31 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.000 ( 0.376 -0.253 4.175) 4.200 1.561 ( 0.656 1.065 1.986) 2.347 1.692 ( 0.890 1.141 2.593) 2.970 2.088 ( -0.334 -0.527 -0.197) 0.654 2.301 ( 0.840 1.780 -0.741) 2.102 2.601 ( -0.295 -0.697 0.095) 0.763 3.304 ( 1.127 2.352 0.869) 2.749 3.365 ( -1.278 -2.768 1.288) 3.310 3.655 ( -1.476 -2.541 1.438) 3.271======================= Grid point 362 (57/126) =======================q-point: ( 0.00 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.386 ( 0.000 0.000 5.259) 5.259 0.386 ( 0.000 -0.000 5.259) 5.259 0.652 ( 0.000 0.000 10.749) 10.749 1.992 ( 0.000 0.000 2.244) 2.244 1.992 ( -0.000 0.000 2.244) 2.244 3.074 ( 0.000 0.000 -0.733) 0.733 3.342 ( 0.000 0.000 1.354) 1.354 3.342 ( -0.000 0.000 1.354) 1.354 4.538 ( 0.000 0.000 0.496) 0.496======================= Grid point 363 (58/126) =======================q-point: ( 0.08 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.450 ( 8.518 4.918 8.721) 13.145 0.583 ( 8.851 5.110 2.196) 10.453 0.741 ( 8.010 4.625 6.998) 11.598 1.994 ( -0.069 -0.040 1.760) 1.762 2.145 ( 8.228 4.751 -3.704) 10.198 3.012 ( -3.790 -2.188 1.044) 4.499 3.332 ( -1.070 -0.618 1.017) 1.600 3.478 ( 8.673 5.007 -4.031) 10.795 4.472 ( -5.161 -2.980 0.474) 5.978======================= Grid point 364 (59/126) =======================q-point: ( 0.15 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.647 ( 7.603 4.390 3.670) 9.516 0.765 ( 6.420 3.707 1.359) 7.537 1.014 ( 13.637 7.873 2.963) 16.023 1.994 ( 0.014 0.008 0.450) 0.451 2.266 ( 2.173 1.254 -3.327) 4.167 2.920 ( -3.833 -2.213 0.964) 4.529 3.298 ( -1.677 -0.968 0.251) 1.953 3.650 ( 4.889 2.823 -5.150) 7.641 4.320 ( -7.087 -4.092 -0.116) 8.184======================= Grid point 365 (60/126) =======================q-point: ( 0.23 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.822 ( 7.401 4.273 -1.571) 8.690 0.899 ( 5.366 3.098 -0.124) 6.197 1.328 ( 12.260 7.079 -0.497) 14.166 1.992 ( -0.276 -0.159 -0.702) 0.771 2.278 ( -0.638 -0.368 -0.478) 0.878 2.841 ( -2.683 -1.549 -0.019) 3.098 3.258 ( -1.628 -0.940 -0.380) 1.918 3.682 ( -2.466 -1.424 -2.758) 3.964 4.177 ( -4.200 -2.425 -0.890) 4.930======================= Grid point 366 (61/126) =======================q-point: ( 0.31 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.990 ( 6.345 3.663 -4.110) 8.401 1.029 ( 5.530 3.193 -1.951) 6.677 1.579 ( 8.811 5.087 -2.816) 10.556 1.981 ( -0.539 -0.311 -1.184) 1.338 2.248 ( -1.773 -1.024 1.668) 2.641 2.790 ( -1.920 -1.108 -0.638) 2.307 3.221 ( -1.606 -0.927 -0.616) 1.954 3.563 ( -6.277 -3.624 -1.160) 7.340 4.122 ( -1.113 -0.642 -0.905) 1.572======================= Grid point 367 (62/126) =======================q-point: ( 0.38 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.098 ( 2.393 1.382 -4.218) 5.042 1.144 ( 3.767 2.175 -2.587) 5.061 1.732 ( 3.825 2.208 -2.189) 4.929 1.972 ( -0.164 -0.095 -1.261) 1.276 2.204 ( -1.680 -0.970 1.832) 2.669 2.744 ( -1.780 -1.028 -1.020) 2.295 3.183 ( -1.457 -0.841 -0.659) 1.807 3.436 ( -3.956 -2.284 -0.066) 4.568 4.099 ( -1.004 -0.579 -0.678) 1.343======================= Grid point 368 (63/126) =======================q-point: ( 0.46 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.096 ( -2.480 -1.432 -3.349) 4.407 1.185 ( -0.549 -0.317 -2.130) 2.222 1.752 ( -1.901 -1.098 0.271) 2.212 1.974 ( 0.286 0.165 -1.217) 1.261 2.180 ( -0.205 -0.118 0.780) 0.815 2.717 ( -0.394 -0.227 -1.515) 1.582 3.158 ( -0.632 -0.365 -0.745) 1.043 3.374 ( -1.572 -0.908 0.933) 2.041 4.076 ( -0.874 -0.505 -0.632) 1.191======================= Grid point 369 (64/126) =======================q-point: (-0.46 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.990 ( -6.234 -3.599 -2.458) 7.606 1.124 ( -4.210 -2.431 -1.788) 5.180 1.666 ( -4.688 -2.707 0.939) 5.494 1.979 ( 0.031 0.018 -1.171) 1.171 2.200 ( 1.984 1.145 0.280) 2.308 2.718 ( 0.138 0.079 -1.351) 1.361 3.153 ( 0.209 0.121 -0.711) 0.751 3.359 ( 0.526 0.304 1.150) 1.300 4.061 ( -0.369 -0.213 -0.458) 0.626======================= Grid point 370 (65/126) =======================q-point: (-0.38 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.822 ( -7.194 -4.153 -2.750) 8.750 1.014 ( -4.555 -2.630 -1.701) 5.527 1.560 ( -3.917 -2.261 -0.478) 4.548 1.968 ( -1.002 -0.579 -1.129) 1.616 2.259 ( 2.392 1.381 0.968) 2.927 2.717 ( -0.091 -0.052 -0.845) 0.851 3.164 ( 0.614 0.354 -0.492) 0.863 3.416 ( 4.565 2.636 0.262) 5.278 4.054 ( -0.278 -0.160 -0.149) 0.354======================= Grid point 371 (66/126) =======================q-point: (-0.31 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.692 ( -3.287 -1.898 -3.469) 5.142 0.916 ( -4.009 -2.315 -0.354) 4.643 1.480 ( -3.312 -1.912 -1.864) 4.254 1.938 ( -1.296 -0.749 -0.964) 1.780 2.295 ( 0.710 0.410 1.215) 1.466 2.727 ( 1.243 0.717 -0.082) 1.437 3.183 ( 1.054 0.609 -0.337) 1.263 3.567 ( 7.470 4.313 -1.160) 8.703 4.052 ( 0.414 0.239 -0.117) 0.492======================= Grid point 372 (67/126) =======================q-point: (-0.23 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.650 ( -1.149 -0.663 -0.068) 1.329 0.802 ( -6.158 -3.555 2.860) 7.664 1.369 ( -6.817 -3.936 -2.117) 8.152 1.921 ( 0.050 0.029 -0.534) 0.537 2.305 ( 0.210 0.121 -0.702) 0.743 2.784 ( 3.589 2.072 0.952) 4.252 3.216 ( 1.772 1.023 -0.159) 2.053 3.705 ( 2.674 1.544 -3.160) 4.418 4.109 ( 5.288 3.053 0.055) 6.106======================= Grid point 373 (68/126) =======================q-point: (-0.15 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.608 ( -2.477 -1.430 6.221) 6.847 0.614 ( -9.472 -5.468 6.475) 12.710 1.140 ( -12.469 -7.199 -1.162) 14.445 1.940 ( 1.388 0.801 0.388) 1.649 2.286 ( -2.506 -1.447 -3.355) 4.431 2.891 ( 5.156 2.977 1.442) 6.126 3.265 ( 2.284 1.319 0.347) 2.660 3.673 ( -4.875 -2.815 -5.469) 7.849 4.287 ( 8.551 4.937 0.531) 9.888======================= Grid point 374 (69/126) =======================q-point: (-0.08 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.398 ( -6.962 -4.019 8.700) 11.845 0.542 ( -3.471 -2.004 9.012) 9.863 0.811 ( -13.655 -7.884 2.397) 15.949 1.974 ( 1.221 0.705 1.595) 2.129 2.157 ( -8.554 -4.939 -3.468) 10.468 3.007 ( 4.359 2.517 1.088) 5.150 3.316 ( 1.793 1.035 1.022) 2.309 3.496 ( -9.314 -5.378 -4.145) 11.526 4.466 ( 5.848 3.376 0.645) 6.783======================= Grid point 376 (70/126) =======================q-point: ( 0.08 0.08 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.581 ( 5.583 6.710 5.546) 10.342 0.660 ( 9.945 5.224 6.356) 12.907 0.990 ( 2.063 14.658 0.537) 14.813 1.976 ( 1.490 -1.166 0.803) 2.055 2.256 ( 1.446 4.080 -3.910) 5.833 2.934 ( -1.908 -5.043 1.287) 5.543 3.292 ( -0.129 -2.620 0.466) 2.664 3.629 ( 3.088 7.284 -5.629) 9.710 4.350 ( -3.732 -8.473 0.392) 9.266======================= Grid point 377 (71/126) =======================q-point: ( 0.15 0.08 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.728 ( 6.710 3.197 1.080) 7.511 0.891 ( 5.315 8.579 1.700) 10.234 1.200 ( 8.591 8.601 -0.517) 12.167 1.996 ( 0.854 0.605 -0.169) 1.060 2.284 ( -0.311 0.345 -1.590) 1.657 2.851 ( -1.778 -4.218 0.476) 4.602 3.260 ( -0.527 -2.252 -0.188) 2.321 3.716 ( -0.111 2.854 -3.806) 4.759 4.187 ( -3.758 -8.574 -0.310) 9.367======================= Grid point 378 (72/126) =======================q-point: ( 0.23 0.08 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.892 ( 8.036 2.696 -2.522) 8.843 1.035 ( 1.765 9.162 -1.025) 9.386 1.447 ( 10.812 4.451 -2.404) 11.937 2.011 ( -0.886 2.207 -0.735) 2.489 2.264 ( -1.362 -1.059 0.889) 1.941 2.790 ( -0.834 -3.274 -0.403) 3.403 3.231 ( -0.698 -1.282 -0.431) 1.522 3.660 ( -6.903 -0.892 -1.646) 7.153 4.082 ( 1.004 -6.630 -0.824) 6.756======================= Grid point 379 (73/126) =======================q-point: ( 0.31 0.08 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.040 ( 5.445 1.331 -4.080) 6.933 1.158 ( 1.662 8.799 -1.630) 9.102 1.649 ( 7.712 2.029 -2.710) 8.423 2.013 ( -1.955 3.295 -0.943) 3.946 2.222 ( -1.690 -1.506 1.895) 2.952 2.746 ( -0.713 -2.906 -0.735) 3.081 3.208 ( -1.258 0.028 -0.309) 1.296 3.508 ( -6.999 -1.965 -0.601) 7.294 4.057 ( 2.265 -5.365 -0.585) 5.853======================= Grid point 380 (74/126) =======================q-point: ( 0.38 0.08 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.093 ( 0.281 -1.035 -3.321) 3.490 1.253 ( -1.106 7.480 -1.494) 7.707 1.746 ( 2.006 -0.283 -0.601) 2.113 2.013 ( -2.045 3.648 -0.692) 4.239 2.185 ( -0.860 -0.795 1.045) 1.570 2.709 ( -0.188 -2.282 -1.139) 2.557 3.188 ( -1.753 1.424 -0.280) 2.276 3.400 ( -3.164 -1.511 0.357) 3.525 4.040 ( 1.732 -4.929 -0.404) 5.240======================= Grid point 381 (75/126) =======================q-point: ( 0.46 0.08 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.035 ( -4.091 -3.055 -1.622) 5.357 1.256 ( -6.268 5.929 -1.492) 8.756 1.719 ( -3.401 -1.700 1.189) 3.984 2.017 ( -1.684 3.538 -0.505) 3.950 2.182 ( 0.877 0.476 0.060) 1.000 2.698 ( 1.041 -1.586 -1.283) 2.290 3.180 ( -1.430 2.574 -0.382) 2.969 3.356 ( -0.540 -0.843 1.074) 1.468 4.023 ( 1.867 -4.487 -0.352) 4.873======================= Grid point 383 (76/126) =======================q-point: (-0.46 0.08 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.902 ( -6.721 -3.249 -0.599) 7.489 1.170 ( -9.274 5.597 -1.912) 11.000 1.619 ( -5.067 -1.912 0.425) 5.432 2.017 ( -2.396 3.204 -0.621) 4.048 2.224 ( 2.602 1.089 0.259) 2.833 2.702 ( 0.950 -1.443 -0.791) 1.900 3.185 ( -1.203 2.634 -0.229) 2.905 3.374 ( 2.719 1.593 0.712) 3.231 4.014 ( 2.094 -4.314 -0.164) 4.798======================= Grid point 384 (77/126) =======================q-point: (-0.38 0.08 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.761 ( -5.976 -0.474 -1.506) 6.181 1.064 ( -9.215 6.159 -1.682) 11.211 1.517 ( -4.013 -2.210 -1.481) 4.815 1.997 ( -3.294 2.963 -0.665) 4.480 2.274 ( 1.900 0.018 1.121) 2.206 2.707 ( 1.162 -0.683 -0.362) 1.396 3.190 ( -0.575 1.705 -0.154) 1.806 3.494 ( 6.401 5.382 -0.376) 8.371 4.007 ( 2.203 -4.355 -0.059) 4.881======================= Grid point 385 (78/126) =======================q-point: (-0.31 0.08 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.695 ( -3.127 2.379 -1.614) 4.248 0.963 ( -9.616 5.676 0.557) 11.180 1.416 ( -4.325 -4.318 -2.512) 6.607 1.969 ( -3.045 3.096 -0.624) 4.387 2.294 ( 0.920 -0.465 0.616) 1.201 2.741 ( 2.832 0.749 0.274) 2.942 3.204 ( 0.673 1.143 -0.247) 1.349 3.671 ( 5.233 5.636 -1.832) 7.906 4.021 ( 4.774 -2.714 -0.107) 5.493======================= Grid point 386 (79/126) =======================q-point: (-0.23 0.08 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.664 ( -3.666 1.923 1.957) 4.579 0.822 ( -12.188 4.430 3.973) 13.563 1.253 ( -8.390 -6.317 -1.975) 10.687 1.960 ( -1.315 2.762 -0.166) 3.064 2.298 ( -0.113 -0.712 -1.684) 1.832 2.824 ( 4.892 1.818 0.958) 5.306 3.240 ( 1.965 1.178 -0.096) 2.293 3.728 ( -2.301 0.438 -4.074) 4.700 4.155 ( 9.932 1.767 0.218) 10.091======================= Grid point 391 (80/126) =======================q-point: ( 0.15 0.15 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.777 ( 6.968 1.671 -1.212) 7.267 1.072 ( 7.326 8.210 1.395) 11.091 1.349 ( 3.800 6.236 -3.433) 8.069 2.023 ( 2.511 1.846 -0.297) 3.130 2.279 ( -1.409 -0.759 0.336) 1.635 2.763 ( -0.653 -3.954 0.009) 4.008 3.223 ( 0.099 -1.168 -0.295) 1.209 3.744 ( -1.320 -0.919 -2.116) 2.658 3.996 ( -2.609 -8.784 -0.195) 9.165======================= Grid point 392 (81/126) =======================q-point: ( 0.23 0.15 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.932 ( 7.941 1.403 -2.360) 8.402 1.239 ( 1.755 10.046 -0.233) 10.200 1.518 ( 8.812 2.880 -3.283) 9.835 2.074 ( 0.089 3.526 -0.260) 3.537 2.235 ( -1.935 -1.625 1.442) 2.910 2.719 ( -0.247 -3.359 -0.395) 3.391 3.219 ( 0.027 0.247 0.006) 0.249 3.635 ( -8.162 -1.943 -0.607) 8.412 3.925 ( 3.607 -7.850 -0.398) 8.648======================= Grid point 393 (82/126) =======================q-point: ( 0.31 0.15 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.055 ( 4.109 0.484 -1.756) 4.494 1.356 ( -0.125 9.741 -0.321) 9.747 1.677 ( 6.022 1.085 -1.017) 6.203 2.096 ( -2.097 3.895 -0.136) 4.426 2.192 ( -0.982 -0.915 1.028) 1.691 2.682 ( -0.123 -3.103 -0.507) 3.147 3.227 ( -0.372 1.782 0.478) 1.882 3.474 ( -7.008 -1.532 -0.054) 7.174 3.920 ( 4.070 -7.473 0.054) 8.510======================= Grid point 394 (83/126) =======================q-point: ( 0.38 0.15 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.075 ( -1.770 -0.406 -0.114) 1.820 1.420 ( -3.438 8.146 0.193) 8.844 1.739 ( 0.296 -0.199 1.364) 1.410 2.084 ( -1.925 2.033 0.667) 2.878 2.188 ( -0.385 1.937 -0.489) 2.034 2.658 ( 0.823 -2.461 -0.786) 2.712 3.242 ( -1.131 3.836 0.653) 4.052 3.370 ( -2.983 -1.443 0.547) 3.359 3.912 ( 3.528 -7.181 0.278) 8.006======================= Grid point 395 (84/126) =======================q-point: (-0.54 0.15 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.999 ( -5.828 -0.215 1.420) 6.003 1.397 ( -7.700 7.260 -0.099) 10.583 1.690 ( -4.412 -1.119 1.625) 4.833 2.084 ( -0.806 2.289 0.362) 2.453 2.209 ( 0.278 2.155 -0.649) 2.268 2.659 ( 1.622 -2.000 -0.412) 2.608 3.253 ( -2.672 3.674 0.657) 4.590 3.349 ( 1.707 1.068 0.783) 2.161 3.903 ( 3.565 -6.878 0.233) 7.751======================= Grid point 396 (85/126) =======================q-point: (-0.46 0.15 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.888 ( -6.961 1.957 1.056) 7.308 1.314 ( -9.743 7.562 -0.693) 12.353 1.585 ( -5.522 -1.470 -0.608) 5.747 2.086 ( -2.370 3.013 0.130) 3.836 2.237 ( 1.572 -0.078 0.175) 1.583 2.671 ( 1.700 -1.252 0.015) 2.111 3.231 ( -2.068 1.249 0.519) 2.472 3.451 ( 5.096 6.178 0.289) 8.014 3.896 ( 3.465 -6.683 0.108) 7.528======================= Grid point 397 (86/126) =======================q-point: (-0.38 0.15 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.812 ( -5.502 4.850 -1.075) 7.413 1.211 ( -10.187 6.489 0.011) 12.078 1.470 ( -5.656 -1.683 -3.158) 6.693 2.062 ( -3.457 2.584 -0.074) 4.316 2.260 ( 1.848 -1.243 1.034) 2.455 2.700 ( 2.347 0.233 -0.098) 2.360 3.215 ( -0.736 0.617 0.056) 0.962 3.633 ( 6.577 6.799 -0.542) 9.475 3.897 ( 4.161 -5.009 -0.162) 6.514======================= Grid point 405 (87/126) =======================q-point: ( 0.23 0.23 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.965 ( 6.867 2.214 0.413) 7.227 1.419 ( 4.768 7.085 0.681) 8.567 1.583 ( 5.525 3.849 -1.742) 6.955 2.128 ( 1.415 0.823 0.301) 1.664 2.215 ( -1.832 0.466 0.477) 1.950 2.661 ( -0.875 -2.233 0.086) 2.400 3.239 ( 0.710 1.548 0.603) 1.806 3.558 ( -2.734 -5.747 0.380) 6.376 3.803 ( -0.996 -3.460 0.111) 3.602======================= Grid point 406 (88/126) =======================q-point: ( 0.31 0.23 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.073 ( 2.654 1.396 2.286) 3.771 1.528 ( 0.080 6.565 1.264) 6.686 1.708 ( 3.928 2.163 1.454) 4.713 2.114 ( -1.324 -1.466 0.492) 2.036 2.227 ( -0.214 3.470 -0.504) 3.513 2.628 ( -0.185 -2.004 -0.110) 2.016 3.274 ( 0.939 2.569 1.067) 2.936 3.440 ( -5.315 -1.864 0.710) 5.677 3.776 ( 2.748 -6.087 0.884) 6.736======================= Grid point 407 (89/126) =======================q-point: ( 0.38 0.23 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.083 ( -2.602 1.147 3.687) 4.656 1.561 ( -3.173 5.057 1.944) 6.279 1.743 ( -1.685 0.650 2.753) 3.292 2.090 ( 0.218 -0.477 0.247) 0.580 2.251 ( -1.029 2.894 -0.971) 3.222 2.617 ( 0.854 -1.420 -0.162) 1.665 3.328 ( 1.412 2.470 1.278) 3.119 3.348 ( -3.519 0.958 0.980) 3.776 3.766 ( 3.415 -6.393 1.120) 7.334======================= Grid point 409 (90/126) =======================q-point: (-0.54 0.23 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.025 ( -5.302 2.393 3.247) 6.662 1.523 ( -6.199 4.096 1.320) 7.546 1.676 ( -5.474 0.089 1.371) 5.644 2.110 ( 1.473 0.646 0.268) 1.630 2.244 ( -1.812 0.592 -0.633) 2.009 2.628 ( 1.687 -0.831 0.241) 1.896 3.280 ( -2.765 -0.212 1.037) 2.960 3.430 ( 4.045 4.759 1.006) 6.327 3.769 ( 3.498 -4.912 0.716) 6.072======================= Grid point 420 (91/126) =======================q-point: ( 0.31 0.31 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.106 ( 1.346 1.392 5.211) 5.559 1.613 ( 1.067 1.835 2.665) 3.407 1.758 ( 1.526 1.957 3.270) 4.105 2.084 ( -0.529 -0.953 -0.079) 1.093 2.280 ( 0.555 1.290 -1.204) 1.850 2.603 ( -0.320 -0.541 0.008) 0.629 3.323 ( 0.912 1.944 0.835) 2.304 3.398 ( -0.862 -1.870 1.739) 2.696 3.690 ( -1.107 -2.084 1.666) 2.889======================= Grid point 543 (92/126) =======================q-point: ( 0.00 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.453 ( 0.000 0.000 1.415) 1.415 0.453 ( 0.000 0.000 1.415) 1.415 0.804 ( 0.000 0.000 3.654) 3.654 2.029 ( 0.000 0.000 1.005) 1.005 2.029 ( 0.000 0.000 1.005) 1.005 3.064 ( 0.000 0.000 -0.202) 0.202 3.365 ( 0.000 -0.000 0.662) 0.662 3.365 ( 0.000 0.000 0.662) 0.662 4.545 ( 0.000 0.000 0.176) 0.176======================= Grid point 544 (93/126) =======================q-point: ( 0.08 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.592 ( 8.116 4.686 -1.090) 9.435 0.626 ( 10.817 6.245 6.813) 14.228 0.816 ( 2.759 1.593 0.524) 3.229 2.018 ( -1.041 -0.601 0.284) 1.235 2.112 ( 5.642 3.258 -0.147) 6.517 3.023 ( -3.158 -1.823 0.156) 3.650 3.345 ( -1.712 -0.988 0.126) 1.981 3.441 ( 5.755 3.323 -0.304) 6.652 4.477 ( -5.476 -3.162 0.037) 6.323======================= Grid point 545 (94/126) =======================q-point: ( 0.15 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.730 ( 0.658 0.380 3.125) 3.216 0.772 ( 6.452 3.725 -0.641) 7.478 1.044 ( 12.893 7.444 0.478) 14.895 1.989 ( -1.245 -0.719 -0.948) 1.722 2.226 ( 3.415 1.972 -0.520) 3.978 2.930 ( -4.353 -2.513 0.037) 5.026 3.294 ( -2.394 -1.382 -0.599) 2.828 3.586 ( 5.396 3.116 -1.133) 6.333 4.311 ( -7.878 -4.549 -0.611) 9.118======================= Grid point 546 (95/126) =======================q-point: ( 0.23 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.756 ( 2.324 1.342 -4.105) 4.904 0.892 ( 4.057 2.342 -0.598) 4.722 1.317 ( 9.872 5.700 -0.321) 11.404 1.964 ( -0.785 -0.453 -1.773) 1.991 2.278 ( 1.191 0.688 0.369) 1.424 2.834 ( -3.486 -2.012 -0.648) 4.077 3.241 ( -1.960 -1.132 -1.088) 2.512 3.645 ( -1.172 -0.677 -0.665) 1.508 4.149 ( -4.760 -2.748 -1.524) 5.703======================= Grid point 547 (96/126) =======================q-point: ( 0.31 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.853 ( 5.422 3.130 -8.139) 10.269 0.983 ( 3.929 2.268 -2.287) 5.081 1.515 ( 7.158 4.133 -2.934) 8.771 1.952 ( -0.265 -0.153 -1.394) 1.427 2.284 ( -0.787 -0.455 1.552) 1.799 2.768 ( -2.212 -1.277 -1.282) 2.858 3.201 ( -1.508 -0.871 -1.059) 2.038 3.546 ( -5.741 -3.314 -0.345) 6.638 4.093 ( -0.795 -0.459 -1.624) 1.866======================= Grid point 548 (97/126) =======================q-point: ( 0.38 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.975 ( 4.091 2.362 -6.923) 8.381 1.077 ( 3.728 2.152 -3.481) 5.536 1.663 ( 5.187 2.995 -3.988) 7.196 1.950 ( 0.114 0.066 -0.595) 0.609 2.243 ( -2.342 -1.352 1.628) 3.157 2.722 ( -1.823 -1.052 -0.993) 2.327 3.168 ( -1.269 -0.732 -0.673) 1.612 3.433 ( -3.347 -1.932 -0.286) 3.875 4.079 ( -0.642 -0.371 -1.071) 1.302======================= Grid point 549 (98/126) =======================q-point: ( 0.46 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.024 ( -0.026 -0.015 -3.172) 3.172 1.136 ( 0.785 0.453 -2.231) 2.408 1.739 ( 0.848 0.490 -1.442) 1.743 1.955 ( 0.223 0.129 -0.420) 0.493 2.197 ( -1.049 -0.606 0.693) 1.396 2.689 ( -0.723 -0.417 -0.839) 1.183 3.145 ( -0.568 -0.328 -0.370) 0.754 3.386 ( -0.911 -0.526 0.173) 1.066 4.063 ( -0.572 -0.330 -0.481) 0.818======================= Grid point 550 (99/126) =======================q-point: (-0.46 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.976 ( -3.983 -2.300 1.092) 4.727 1.107 ( -3.047 -1.759 0.332) 3.534 1.700 ( -3.843 -2.219 2.026) 4.878 1.958 ( -0.032 -0.019 -0.698) 0.699 2.204 ( 1.698 0.981 0.009) 1.961 2.691 ( 0.666 0.384 -0.951) 1.223 3.143 ( 0.377 0.218 -0.205) 0.481 3.380 ( 0.483 0.279 0.738) 0.925 4.057 ( 0.038 0.022 0.074) 0.086======================= Grid point 551 (100/126) =======================q-point: (-0.38 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.844 ( -6.737 -3.890 4.538) 9.006 1.017 ( -3.964 -2.289 1.845) 4.935 1.586 ( -5.122 -2.957 2.819) 6.552 1.950 ( -0.687 -0.396 -0.513) 0.944 2.265 ( 2.785 1.608 -0.412) 3.242 2.709 ( 0.852 0.492 0.138) 0.994 3.159 ( 0.884 0.510 0.114) 1.027 3.424 ( 3.610 2.084 0.462) 4.194 4.060 ( 0.083 0.048 0.668) 0.675======================= Grid point 552 (101/126) =======================q-point: (-0.31 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.703 ( -4.020 -2.321 4.719) 6.619 0.937 ( -2.833 -1.636 1.950) 3.808 1.471 ( -4.894 -2.826 0.989) 5.738 1.931 ( -0.664 -0.383 0.386) 0.858 2.305 ( 0.328 0.189 -0.327) 0.500 2.741 ( 2.091 1.207 1.195) 2.694 3.184 ( 1.230 0.710 0.476) 1.498 3.548 ( 6.225 3.594 -0.523) 7.207 4.063 ( 0.491 0.283 1.102) 1.239======================= Grid point 553 (102/126) =======================q-point: (-0.23 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.677 ( 1.380 0.797 2.807) 3.228 0.863 ( -3.977 -2.296 2.351) 5.159 1.328 ( -7.864 -4.540 -1.442) 9.195 1.929 ( 0.620 0.358 1.258) 1.447 2.290 ( -1.349 -0.779 -0.704) 1.710 2.812 ( 3.914 2.260 1.449) 4.747 3.221 ( 1.998 1.154 0.683) 2.406 3.654 ( 1.236 0.714 -1.512) 2.080 4.121 ( 5.294 3.056 1.042) 6.201======================= Grid point 554 (103/126) =======================q-point: (-0.15 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.723 ( 1.620 0.935 3.884) 4.311 0.729 ( -7.456 -4.305 3.781) 9.404 1.083 ( -12.677 -7.319 -3.333) 15.012 1.961 ( 1.896 1.094 1.422) 2.610 2.237 ( -3.467 -2.002 -1.437) 4.254 2.919 ( 4.832 2.790 1.070) 5.681 3.278 ( 2.674 1.544 0.807) 3.191 3.596 ( -5.333 -3.079 -2.036) 6.486 4.298 ( 8.496 4.905 0.555) 9.826======================= Grid point 555 (104/126) =======================q-point: (-0.08 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 322Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.537 ( -7.554 -4.361 4.400) 9.770 0.677 ( -10.305 -5.950 2.980) 12.267 0.818 ( -3.859 -2.228 -0.847) 4.535 2.006 ( 1.647 0.951 1.263) 2.283 2.120 ( -5.845 -3.375 -0.767) 6.793 3.021 ( 3.397 1.961 0.360) 3.939 3.337 ( 2.071 1.196 0.852) 2.539 3.449 ( -6.030 -3.481 -1.026) 7.038 4.475 ( 5.731 3.309 0.242) 6.622======================= Grid point 557 (105/126) =======================q-point: ( 0.08 0.08 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.704 ( 3.958 3.849 4.475) 7.106 0.752 ( 3.672 5.261 2.592) 6.920 0.962 ( 4.932 12.242 -2.401) 13.415 1.990 ( 0.262 -1.568 0.442) 1.650 2.205 ( 2.005 4.401 -1.095) 4.959 2.953 ( -2.335 -4.740 0.515) 5.309 3.300 ( -0.991 -2.914 0.232) 3.087 3.557 ( 3.365 6.688 -1.553) 7.646 4.354 ( -4.412 -8.413 0.043) 9.500======================= Grid point 558 (106/126) =======================q-point: ( 0.15 0.08 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.727 ( 1.449 -0.540 -0.811) 1.746 0.917 ( 1.997 9.474 0.480) 9.694 1.188 ( 9.481 5.957 -0.294) 11.201 1.985 ( -0.357 0.731 -0.834) 1.165 2.265 ( 1.296 1.570 -0.278) 2.055 2.856 ( -2.782 -4.451 -0.018) 5.249 3.252 ( -1.183 -2.279 -0.534) 2.623 3.663 ( 1.233 3.749 -1.147) 4.110 4.175 ( -4.888 -8.415 -0.698) 9.756======================= Grid point 559 (107/126) =======================q-point: ( 0.23 0.08 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.787 ( 4.763 1.956 -6.206) 8.064 1.020 ( -0.363 9.375 -0.666) 9.405 1.403 ( 9.359 2.905 -1.727) 9.951 1.989 ( -1.408 2.929 -1.208) 3.467 2.285 ( 0.099 -0.207 0.931) 0.959 2.776 ( -1.539 -3.463 -0.866) 3.887 3.217 ( -0.934 -0.803 -0.759) 1.447 3.637 ( -6.176 -0.237 -0.450) 6.197 4.057 ( 0.590 -6.165 -1.401) 6.350======================= Grid point 560 (108/126) =======================q-point: ( 0.31 0.08 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.915 ( 5.522 3.412 -6.924) 9.490 1.114 ( -0.019 9.659 -2.496) 9.976 1.580 ( 7.460 2.697 -3.502) 8.671 1.994 ( -2.016 4.013 -0.677) 4.542 2.261 ( -1.511 -1.841 1.621) 2.881 2.727 ( -0.828 -2.527 -1.005) 2.843 3.199 ( -1.379 0.879 -0.490) 1.707 3.497 ( -6.622 -1.734 -0.418) 6.858 4.037 ( 2.394 -4.745 -1.167) 5.441======================= Grid point 561 (109/126) =======================q-point: ( 0.38 0.08 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.015 ( 1.917 2.188 -3.848) 4.823 1.201 ( -1.594 8.985 -3.000) 9.606 1.710 ( 3.898 1.934 -2.621) 5.080 2.001 ( -2.101 4.442 -0.229) 4.919 2.209 ( -1.606 -1.790 1.018) 2.612 2.689 ( -0.685 -1.952 -0.547) 2.140 3.183 ( -2.163 2.241 -0.153) 3.118 3.401 ( -2.346 -1.348 -0.233) 2.716 4.028 ( 1.816 -4.381 -0.649) 4.786======================= Grid point 562 (110/126) =======================q-point: ( 0.46 0.08 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.022 ( -2.513 0.361 0.069) 2.539 1.221 ( -5.693 7.094 -1.280) 9.185 1.739 ( -1.803 -0.351 0.518) 1.908 2.008 ( -2.361 4.384 -0.265) 4.986 2.186 ( 0.578 -0.371 0.205) 0.717 2.674 ( 0.776 -1.004 -0.780) 1.489 3.174 ( -1.785 3.139 -0.130) 3.613 3.373 ( 0.019 -0.765 0.446) 0.885 4.018 ( 1.978 -4.001 -0.125) 4.465======================= Grid point 564 (111/126) =======================q-point: (-0.46 0.08 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.937 ( -6.479 -1.113 3.333) 7.371 1.155 ( -8.566 5.936 0.828) 10.455 1.652 ( -5.532 -2.489 2.548) 6.579 2.005 ( -2.837 3.922 -0.479) 4.864 2.223 ( 3.000 0.816 -0.361) 3.130 2.688 ( 1.408 -0.542 -0.407) 1.562 3.182 ( -1.252 3.196 -0.041) 3.433 3.391 ( 2.277 1.180 0.733) 2.667 4.016 ( 2.344 -3.965 0.397) 4.624======================= Grid point 565 (112/126) =======================q-point: (-0.38 0.08 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.790 ( -7.691 -1.157 4.182) 8.830 1.066 ( -8.150 6.365 1.662) 10.474 1.521 ( -5.258 -3.702 1.770) 6.669 1.988 ( -3.264 3.601 -0.097) 4.861 2.282 ( 2.388 0.068 -0.347) 2.414 2.709 ( 1.756 -0.390 0.565) 1.885 3.191 ( -0.620 1.916 0.227) 2.027 3.491 ( 5.323 4.979 0.115) 7.290 4.015 ( 2.366 -4.355 0.833) 5.026======================= Grid point 566 (113/126) =======================q-point: (-0.31 0.08 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.689 ( -2.664 0.804 2.112) 3.494 0.996 ( -7.621 6.331 1.763) 10.063 1.385 ( -5.219 -5.541 -0.274) 7.617 1.969 ( -2.669 3.234 0.580) 4.233 2.298 ( -0.146 -0.677 -0.241) 0.733 2.756 ( 3.704 0.349 0.996) 3.851 3.205 ( 0.768 0.959 0.342) 1.275 3.642 ( 3.683 5.243 -0.871) 6.466 4.031 ( 4.897 -2.933 0.950) 5.786======================= Grid point 567 (114/126) =======================q-point: (-0.23 0.08 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.698 ( 1.240 1.192 1.695) 2.415 0.900 ( -9.798 4.156 2.434) 10.918 1.205 ( -8.636 -6.075 -1.971) 10.741 1.966 ( -0.652 2.290 0.779) 2.505 2.271 ( -1.950 -0.866 -0.857) 2.300 2.846 ( 5.386 1.097 0.936) 5.576 3.242 ( 2.425 0.779 0.326) 2.568 3.668 ( -3.785 0.380 -1.593) 4.124 4.162 ( 10.018 1.183 0.470) 10.098======================= Grid point 572 (115/126) =======================q-point: ( 0.15 0.15 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.727 ( 3.696 1.205 -2.139) 4.437 1.108 ( 5.248 7.957 1.261) 9.615 1.295 ( 3.459 5.318 -1.483) 6.515 2.018 ( 2.042 2.240 -0.102) 3.032 2.285 ( -0.283 0.268 0.161) 0.422 2.763 ( -1.746 -4.154 0.042) 4.507 3.217 ( -0.152 -0.885 -0.166) 0.914 3.713 ( -0.183 0.186 -0.776) 0.818 3.992 ( -3.729 -8.247 -0.119) 9.052======================= Grid point 573 (116/126) =======================q-point: ( 0.23 0.15 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.851 ( 6.240 4.572 -4.201) 8.803 1.237 ( -0.427 10.954 -0.164) 10.964 1.458 ( 9.027 3.083 -2.294) 9.811 2.069 ( -0.376 4.249 -0.266) 4.274 2.262 ( -1.161 -2.034 0.968) 2.535 2.708 ( -0.554 -2.830 -0.533) 2.932 3.218 ( 0.159 0.900 -0.093) 0.919 3.626 ( -8.087 -1.192 -0.206) 8.177 3.913 ( 3.352 -7.160 -0.698) 7.936======================= Grid point 574 (117/126) =======================q-point: ( 0.31 0.15 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.000 ( 4.060 4.846 -3.081) 7.033 1.339 ( -1.207 11.410 -1.249) 11.542 1.640 ( 7.029 3.339 -2.322) 8.121 2.090 ( -2.059 4.438 -0.201) 4.896 2.215 ( -1.278 -2.059 1.029) 2.633 2.675 ( -0.399 -2.430 -0.160) 2.468 3.237 ( -0.270 2.627 0.360) 2.665 3.469 ( -7.081 -1.042 -0.343) 7.166 3.915 ( 4.092 -6.728 -0.528) 7.893======================= Grid point 575 (118/126) =======================q-point: ( 0.38 0.15 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.073 ( -0.784 3.416 -0.352) 3.523 1.408 ( -4.154 10.379 -1.031) 11.226 1.749 ( 1.631 1.863 -0.417) 2.510 2.092 ( -1.784 2.800 0.071) 3.320 2.186 ( -0.931 0.580 0.276) 1.131 2.648 ( 0.256 -1.948 -0.134) 1.970 3.257 ( -1.869 4.749 0.575) 5.136 3.374 ( -2.243 -1.280 -0.131) 2.586 3.913 ( 3.422 -6.449 -0.129) 7.302======================= Grid point 576 (119/126) =======================q-point: (-0.54 0.15 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.046 ( -5.175 1.869 2.278) 5.955 1.393 ( -8.394 8.882 0.125) 12.221 1.726 ( -4.526 -0.938 1.592) 4.888 2.090 ( -1.436 2.587 0.215) 2.966 2.195 ( 0.562 1.617 -0.559) 1.801 2.651 ( 1.680 -1.111 -0.327) 2.040 3.262 ( -3.120 4.432 0.092) 5.421 3.365 ( 1.802 0.927 0.659) 2.131 3.908 ( 3.436 -6.371 0.300) 7.245======================= Grid point 577 (120/126) =======================q-point: (-0.46 0.15 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.936 ( -8.391 0.937 2.961) 8.948 1.313 ( -9.968 8.447 0.780) 13.089 1.595 ( -7.065 -3.126 1.569) 7.883 2.088 ( -2.698 3.652 0.082) 4.541 2.232 ( 2.485 -0.086 -0.587) 2.555 2.673 ( 1.703 -0.815 0.091) 1.890 3.239 ( -2.497 1.548 0.155) 2.942 3.460 ( 4.547 6.042 0.497) 7.578 3.903 ( 3.415 -6.697 0.535) 7.536======================= Grid point 578 (121/126) =======================q-point: (-0.38 0.15 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.798 ( -7.667 1.785 0.527) 7.890 1.226 ( -9.320 7.498 0.923) 11.997 1.432 ( -6.564 -4.295 -0.176) 7.846 2.063 ( -3.781 2.798 0.198) 4.708 2.272 ( 2.204 -0.862 0.052) 2.368 2.700 ( 2.393 -0.216 0.180) 2.410 3.216 ( -1.097 0.540 0.084) 1.226 3.626 ( 5.387 6.711 -0.141) 8.607 3.900 ( 4.212 -5.574 0.468) 7.002======================= Grid point 586 (122/126) =======================q-point: ( 0.23 0.23 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.968 ( 5.872 6.386 -0.038) 8.675 1.434 ( 4.391 7.458 0.519) 8.670 1.553 ( 5.849 6.672 -0.883) 8.916 2.135 ( 1.066 1.215 0.230) 1.632 2.220 ( -1.417 -0.995 0.015) 1.731 2.663 ( -0.914 -1.696 0.099) 1.929 3.250 ( 1.065 2.010 0.306) 2.295 3.565 ( -2.764 -5.063 0.223) 5.773 3.804 ( -1.083 -2.851 -0.001) 3.049======================= Grid point 587 (123/126) =======================q-point: ( 0.31 0.23 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.106 ( 2.399 5.133 0.602) 5.698 1.548 ( -0.115 8.250 0.471) 8.264 1.721 ( 4.885 4.621 -0.231) 6.728 2.118 ( -1.150 -1.569 -0.088) 1.947 2.222 ( -0.401 2.416 0.093) 2.451 2.630 ( -0.588 -1.875 0.223) 1.977 3.294 ( 1.246 2.635 0.669) 2.991 3.450 ( -5.655 -0.972 0.223) 5.742 3.786 ( 2.875 -5.268 0.076) 6.002======================= Grid point 588 (124/126) =======================q-point: ( 0.38 0.23 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.147 ( -2.675 3.452 1.885) 4.756 1.591 ( -3.960 6.611 0.789) 7.746 1.786 ( -1.681 1.719 1.075) 2.634 2.096 ( 0.387 -0.964 0.194) 1.056 2.234 ( -1.077 2.443 -0.480) 2.713 2.615 ( 0.830 -1.181 -0.035) 1.444 3.344 ( 0.835 0.023 0.289) 0.884 3.368 ( -3.120 3.981 0.709) 5.107 3.783 ( 3.067 -5.669 0.431) 6.460======================= Grid point 590 (125/126) =======================q-point: (-0.54 0.23 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.089 ( -6.682 1.913 2.253) 7.307 1.546 ( -7.339 4.829 0.673) 8.811 1.704 ( -7.327 -0.755 1.218) 7.466 2.115 ( 1.759 0.472 0.178) 1.830 2.230 ( -1.430 0.909 -0.602) 1.799 2.632 ( 1.901 -0.603 0.086) 1.996 3.297 ( -2.900 -0.106 0.395) 2.929 3.447 ( 3.560 4.860 0.532) 6.048 3.781 ( 2.917 -4.821 0.462) 5.653======================= Grid point 601 (126/126) =======================q-point: ( 0.31 0.31 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 592Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.190 ( 1.645 2.515 2.300) 3.784 1.658 ( 1.461 2.558 1.303) 3.221 1.811 ( 2.001 3.065 1.446) 3.936 2.084 ( -0.588 -1.115 0.019) 1.260 2.258 ( 0.386 0.835 -0.622) 1.110 2.602 ( -0.500 -0.779 -0.045) 0.926 3.335 ( 0.619 1.173 0.252) 1.350 3.428 ( -0.534 -0.959 0.845) 1.385 3.716 ( -0.797 -1.526 0.695) 1.857=================== 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 3/10647 10.0 99.661 99.661 42.528 -0.000 0.000 -0.000 3/10647 20.0 46.339 46.339 15.005 -0.000 0.000 -0.000 3/10647 30.0 26.478 26.478 8.080 -0.000 0.000 -0.000 3/10647 40.0 18.237 18.237 5.471 -0.000 0.000 -0.000 3/10647 50.0 13.983 13.983 4.164 -0.000 0.000 -0.000 3/10647 60.0 11.414 11.414 3.384 -0.000 0.000 -0.000 3/10647 70.0 9.687 9.687 2.863 -0.000 0.000 -0.000 3/10647 80.0 8.438 8.438 2.488 -0.000 0.000 -0.000 3/10647 90.0 7.488 7.488 2.204 -0.000 0.000 -0.000 3/10647 100.0 6.737 6.737 1.980 -0.000 0.000 -0.000 3/10647 110.0 6.128 6.128 1.798 -0.000 0.000 -0.000 3/10647 120.0 5.622 5.622 1.648 -0.000 0.000 -0.000 3/10647 130.0 5.195 5.195 1.521 -0.000 0.000 -0.000 3/10647 140.0 4.829 4.829 1.413 -0.000 0.000 -0.000 3/10647 150.0 4.512 4.512 1.319 -0.000 0.000 -0.000 3/10647 160.0 4.235 4.235 1.237 -0.000 0.000 -0.000 3/10647 170.0 3.990 3.990 1.165 -0.000 0.000 -0.000 3/10647 180.0 3.772 3.772 1.101 -0.000 0.000 -0.000 3/10647 190.0 3.576 3.576 1.044 -0.000 0.000 -0.000 3/10647 200.0 3.401 3.401 0.992 -0.000 0.000 -0.000 3/10647 210.0 3.241 3.241 0.945 -0.000 0.000 -0.000 3/10647 220.0 3.096 3.096 0.903 -0.000 0.000 -0.000 3/10647 230.0 2.964 2.964 0.864 -0.000 0.000 -0.000 3/10647 240.0 2.842 2.842 0.828 -0.000 0.000 -0.000 3/10647 250.0 2.730 2.730 0.795 -0.000 0.000 -0.000 3/10647 260.0 2.627 2.627 0.765 -0.000 0.000 -0.000 3/10647 270.0 2.531 2.531 0.737 -0.000 0.000 -0.000 3/10647 280.0 2.442 2.442 0.711 -0.000 0.000 -0.000 3/10647 290.0 2.359 2.359 0.686 -0.000 0.000 -0.000 3/10647 300.0 2.281 2.281 0.664 -0.000 0.000 -0.000 3/10647 310.0 2.209 2.209 0.643 -0.000 0.000 -0.000 3/10647 320.0 2.140 2.140 0.623 -0.000 0.000 -0.000 3/10647 330.0 2.076 2.076 0.604 -0.000 0.000 -0.000 3/10647 340.0 2.016 2.016 0.586 -0.000 0.000 -0.000 3/10647 350.0 1.959 1.959 0.570 -0.000 0.000 -0.000 3/10647 360.0 1.905 1.905 0.554 -0.000 0.000 -0.000 3/10647 370.0 1.855 1.855 0.539 -0.000 0.000 -0.000 3/10647 380.0 1.806 1.806 0.525 -0.000 0.000 -0.000 3/10647 390.0 1.760 1.760 0.512 -0.000 0.000 -0.000 3/10647 400.0 1.717 1.717 0.499 -0.000 0.000 -0.000 3/10647 410.0 1.675 1.675 0.487 -0.000 0.000 -0.000 3/10647 420.0 1.636 1.636 0.475 -0.000 0.000 -0.000 3/10647 430.0 1.598 1.598 0.464 -0.000 0.000 -0.000 3/10647 440.0 1.562 1.562 0.454 -0.000 0.000 -0.000 3/10647 450.0 1.528 1.528 0.444 -0.000 0.000 -0.000 3/10647 460.0 1.495 1.495 0.434 -0.000 0.000 -0.000 3/10647 470.0 1.464 1.464 0.425 -0.000 0.000 -0.000 3/10647 480.0 1.433 1.433 0.416 -0.000 0.000 -0.000 3/10647 490.0 1.404 1.404 0.408 -0.000 0.000 -0.000 3/10647 500.0 1.377 1.377 0.400 -0.000 0.000 -0.000 3/10647 510.0 1.350 1.350 0.392 -0.000 0.000 -0.000 3/10647 520.0 1.324 1.324 0.385 -0.000 0.000 -0.000 3/10647 530.0 1.299 1.299 0.377 -0.000 0.000 -0.000 3/10647 540.0 1.275 1.275 0.370 -0.000 0.000 -0.000 3/10647 550.0 1.252 1.252 0.364 -0.000 0.000 -0.000 3/10647 560.0 1.230 1.230 0.357 -0.000 0.000 -0.000 3/10647 570.0 1.209 1.209 0.351 -0.000 0.000 -0.000 3/10647 580.0 1.188 1.188 0.345 -0.000 0.000 -0.000 3/10647 590.0 1.168 1.168 0.339 -0.000 0.000 -0.000 3/10647 600.0 1.149 1.149 0.334 -0.000 0.000 -0.000 3/10647 610.0 1.130 1.130 0.328 -0.000 0.000 -0.000 3/10647 620.0 1.112 1.112 0.323 -0.000 0.000 -0.000 3/10647 630.0 1.095 1.095 0.318 -0.000 0.000 -0.000 3/10647 640.0 1.078 1.078 0.313 -0.000 0.000 -0.000 3/10647 650.0 1.061 1.061 0.308 -0.000 0.000 -0.000 3/10647 660.0 1.045 1.045 0.303 -0.000 0.000 -0.000 3/10647 670.0 1.030 1.030 0.299 -0.000 0.000 -0.000 3/10647 680.0 1.015 1.015 0.295 -0.000 0.000 -0.000 3/10647 690.0 1.000 1.000 0.290 -0.000 0.000 -0.000 3/10647 700.0 0.986 0.986 0.286 -0.000 0.000 -0.000 3/10647 710.0 0.972 0.972 0.282 -0.000 0.000 -0.000 3/10647 720.0 0.959 0.959 0.278 -0.000 0.000 -0.000 3/10647 730.0 0.946 0.946 0.274 -0.000 0.000 -0.000 3/10647 740.0 0.933 0.933 0.271 -0.000 0.000 -0.000 3/10647 750.0 0.921 0.921 0.267 -0.000 0.000 -0.000 3/10647 760.0 0.909 0.909 0.264 -0.000 0.000 -0.000 3/10647 770.0 0.897 0.897 0.260 -0.000 0.000 -0.000 3/10647 780.0 0.885 0.885 0.257 -0.000 0.000 -0.000 3/10647 790.0 0.874 0.874 0.254 -0.000 0.000 -0.000 3/10647 800.0 0.863 0.863 0.251 -0.000 0.000 -0.000 3/10647 810.0 0.853 0.853 0.247 -0.000 0.000 -0.000 3/10647 820.0 0.842 0.842 0.244 -0.000 0.000 -0.000 3/10647 830.0 0.832 0.832 0.242 -0.000 0.000 -0.000 3/10647 840.0 0.822 0.822 0.239 -0.000 0.000 -0.000 3/10647 850.0 0.813 0.813 0.236 -0.000 0.000 -0.000 3/10647 860.0 0.803 0.803 0.233 -0.000 0.000 -0.000 3/10647 870.0 0.794 0.794 0.230 -0.000 0.000 -0.000 3/10647 880.0 0.785 0.785 0.228 -0.000 0.000 -0.000 3/10647 890.0 0.777 0.777 0.225 -0.000 0.000 -0.000 3/10647 900.0 0.768 0.768 0.223 -0.000 0.000 -0.000 3/10647 910.0 0.760 0.760 0.220 -0.000 0.000 -0.000 3/10647 920.0 0.751 0.751 0.218 -0.000 0.000 -0.000 3/10647 930.0 0.743 0.743 0.216 -0.000 0.000 -0.000 3/10647 940.0 0.735 0.735 0.213 -0.000 0.000 -0.000 3/10647 950.0 0.728 0.728 0.211 -0.000 0.000 -0.000 3/10647 960.0 0.720 0.720 0.209 -0.000 0.000 -0.000 3/10647 970.0 0.713 0.713 0.207 -0.000 0.000 -0.000 3/10647 980.0 0.706 0.706 0.205 -0.000 0.000 -0.000 3/10647 990.0 0.698 0.698 0.203 -0.000 0.000 -0.000 3/10647 1000.0 0.691 0.691 0.201 -0.000 0.000 -0.000 3/10647Thermal conductivity related properties were written into "kappa-m13137.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 05:15:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|