----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:15:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 3] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.199645617763331 0.000000000000000 0.000000000000000 b -3.599822808881666 6.235076003228353 0.000000000000000 c 0.000000000000000 0.000000000000000 6.147624349999998 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 *3 Cl 0.15739105246350 0.31478210492700 0.25000000000000 35.453 4 Cl 0.68521789507300 0.84260894753650 0.25000000000000 35.453 5 Cl 0.84260894753650 0.68521789507300 0.75000000000000 35.453 6 Cl 0.15739105246350 0.84260894753650 0.25000000000000 35.453 7 Cl 0.84260894753650 0.15739105246350 0.75000000000000 35.453 8 Cl 0.31478210492700 0.15739105246350 0.75000000000000 35.453 *9 Cs 0.66666666666667 0.33333333333333 0.25000000000000 132.905 10 Cs 0.33333333333333 0.66666666666667 0.75000000000000 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.199645617763331 0.000000000000000 0.000000000000000 b -3.599822808881666 6.235076003228353 0.000000000000000 c 0.000000000000000 0.000000000000000 6.147624349999999 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 2 *3 Cl 0.15739105246350 0.31478210492700 0.25000000000000 35.453 > 3 4 Cl 0.68521789507300 0.84260894753650 0.25000000000000 35.453 > 4 5 Cl 0.84260894753650 0.68521789507300 0.75000000000000 35.453 > 5 6 Cl 0.15739105246350 0.84260894753650 0.25000000000000 35.453 > 6 7 Cl 0.84260894753650 0.15739105246350 0.75000000000000 35.453 > 7 8 Cl 0.31478210492700 0.15739105246350 0.75000000000000 35.453 > 8 *9 Cs 0.66666666666667 0.33333333333333 0.25000000000000 132.905 > 9 10 Cs 0.33333333333333 0.66666666666667 0.75000000000000 132.905 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.399291235526661 0.000000000000000 0.000000000000000 b -7.199645617763332 12.470152006456706 0.000000000000000 c 0.000000000000000 0.000000000000000 18.442873049999996 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 4 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 5 Mg 0.00000000000000 0.00000000000000 0.33333333333333 24.305 > 1 6 Mg 0.50000000000000 0.00000000000000 0.33333333333333 24.305 > 1 7 Mg 0.00000000000000 0.50000000000000 0.33333333333333 24.305 > 1 8 Mg 0.50000000000000 0.50000000000000 0.33333333333333 24.305 > 1 9 Mg 0.00000000000000 0.00000000000000 0.66666666666667 24.305 > 1 10 Mg 0.50000000000000 0.00000000000000 0.66666666666667 24.305 > 1 11 Mg 0.00000000000000 0.50000000000000 0.66666666666667 24.305 > 1 12 Mg 0.50000000000000 0.50000000000000 0.66666666666667 24.305 > 1 13 Mg 0.00000000000000 0.00000000000000 0.16666666666667 24.305 > 2 14 Mg 0.50000000000000 0.00000000000000 0.16666666666667 24.305 > 2 15 Mg 0.00000000000000 0.50000000000000 0.16666666666667 24.305 > 2 16 Mg 0.50000000000000 0.50000000000000 0.16666666666667 24.305 > 2 17 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 2 18 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 2 19 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 2 20 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 2 21 Mg 0.00000000000000 0.00000000000000 0.83333333333333 24.305 > 2 22 Mg 0.50000000000000 0.00000000000000 0.83333333333333 24.305 > 2 23 Mg 0.00000000000000 0.50000000000000 0.83333333333333 24.305 > 2 24 Mg 0.50000000000000 0.50000000000000 0.83333333333333 24.305 > 2 *25 Cl 0.07869552623175 0.15739105246350 0.08333333333333 35.453 > 3 26 Cl 0.57869552623175 0.15739105246350 0.08333333333333 35.453 > 3 27 Cl 0.07869552623175 0.65739105246350 0.08333333333333 35.453 > 3 28 Cl 0.57869552623175 0.65739105246350 0.08333333333333 35.453 > 3 29 Cl 0.07869552623175 0.15739105246350 0.41666666666667 35.453 > 3 30 Cl 0.57869552623175 0.15739105246350 0.41666666666667 35.453 > 3 31 Cl 0.07869552623175 0.65739105246350 0.41666666666667 35.453 > 3 32 Cl 0.57869552623175 0.65739105246350 0.41666666666667 35.453 > 3 33 Cl 0.07869552623175 0.15739105246350 0.75000000000000 35.453 > 3 34 Cl 0.57869552623175 0.15739105246350 0.75000000000000 35.453 > 3 35 Cl 0.07869552623175 0.65739105246350 0.75000000000000 35.453 > 3 36 Cl 0.57869552623175 0.65739105246350 0.75000000000000 35.453 > 3 37 Cl 0.34260894753650 0.42130447376825 0.08333333333333 35.453 > 4 38 Cl 0.84260894753650 0.42130447376825 0.08333333333333 35.453 > 4 39 Cl 0.34260894753650 0.92130447376825 0.08333333333333 35.453 > 4 40 Cl 0.84260894753650 0.92130447376825 0.08333333333333 35.453 > 4 41 Cl 0.34260894753650 0.42130447376825 0.41666666666667 35.453 > 4 42 Cl 0.84260894753650 0.42130447376825 0.41666666666667 35.453 > 4 43 Cl 0.34260894753650 0.92130447376825 0.41666666666667 35.453 > 4 44 Cl 0.84260894753650 0.92130447376825 0.41666666666667 35.453 > 4 45 Cl 0.34260894753650 0.42130447376825 0.75000000000000 35.453 > 4 46 Cl 0.84260894753650 0.42130447376825 0.75000000000000 35.453 > 4 47 Cl 0.34260894753650 0.92130447376825 0.75000000000000 35.453 > 4 48 Cl 0.84260894753650 0.92130447376825 0.75000000000000 35.453 > 4 49 Cl 0.42130447376825 0.34260894753650 0.25000000000000 35.453 > 5 50 Cl 0.92130447376825 0.34260894753650 0.25000000000000 35.453 > 5 51 Cl 0.42130447376825 0.84260894753650 0.25000000000000 35.453 > 5 52 Cl 0.92130447376825 0.84260894753650 0.25000000000000 35.453 > 5 53 Cl 0.42130447376825 0.34260894753650 0.58333333333333 35.453 > 5 54 Cl 0.92130447376825 0.34260894753650 0.58333333333333 35.453 > 5 55 Cl 0.42130447376825 0.84260894753650 0.58333333333333 35.453 > 5 56 Cl 0.92130447376825 0.84260894753650 0.58333333333333 35.453 > 5 57 Cl 0.42130447376825 0.34260894753650 0.91666666666667 35.453 > 5 58 Cl 0.92130447376825 0.34260894753650 0.91666666666667 35.453 > 5 59 Cl 0.42130447376825 0.84260894753650 0.91666666666667 35.453 > 5 60 Cl 0.92130447376825 0.84260894753650 0.91666666666667 35.453 > 5 61 Cl 0.07869552623175 0.42130447376825 0.08333333333333 35.453 > 6 62 Cl 0.57869552623175 0.42130447376825 0.08333333333333 35.453 > 6 63 Cl 0.07869552623175 0.92130447376825 0.08333333333333 35.453 > 6 64 Cl 0.57869552623175 0.92130447376825 0.08333333333333 35.453 > 6 65 Cl 0.07869552623175 0.42130447376825 0.41666666666667 35.453 > 6 66 Cl 0.57869552623175 0.42130447376825 0.41666666666667 35.453 > 6 67 Cl 0.07869552623175 0.92130447376825 0.41666666666667 35.453 > 6 68 Cl 0.57869552623175 0.92130447376825 0.41666666666667 35.453 > 6 69 Cl 0.07869552623175 0.42130447376825 0.75000000000000 35.453 > 6 70 Cl 0.57869552623175 0.42130447376825 0.75000000000000 35.453 > 6 71 Cl 0.07869552623175 0.92130447376825 0.75000000000000 35.453 > 6 72 Cl 0.57869552623175 0.92130447376825 0.75000000000000 35.453 > 6 73 Cl 0.42130447376825 0.07869552623175 0.25000000000000 35.453 > 7 74 Cl 0.92130447376825 0.07869552623175 0.25000000000000 35.453 > 7 75 Cl 0.42130447376825 0.57869552623175 0.25000000000000 35.453 > 7 76 Cl 0.92130447376825 0.57869552623175 0.25000000000000 35.453 > 7 77 Cl 0.42130447376825 0.07869552623175 0.58333333333333 35.453 > 7 78 Cl 0.92130447376825 0.07869552623175 0.58333333333333 35.453 > 7 79 Cl 0.42130447376825 0.57869552623175 0.58333333333333 35.453 > 7 80 Cl 0.92130447376825 0.57869552623175 0.58333333333333 35.453 > 7 81 Cl 0.42130447376825 0.07869552623175 0.91666666666667 35.453 > 7 82 Cl 0.92130447376825 0.07869552623175 0.91666666666667 35.453 > 7 83 Cl 0.42130447376825 0.57869552623175 0.91666666666667 35.453 > 7 84 Cl 0.92130447376825 0.57869552623175 0.91666666666667 35.453 > 7 85 Cl 0.15739105246350 0.07869552623175 0.25000000000000 35.453 > 8 86 Cl 0.65739105246350 0.07869552623175 0.25000000000000 35.453 > 8 87 Cl 0.15739105246350 0.57869552623175 0.25000000000000 35.453 > 8 88 Cl 0.65739105246350 0.57869552623175 0.25000000000000 35.453 > 8 89 Cl 0.15739105246350 0.07869552623175 0.58333333333333 35.453 > 8 90 Cl 0.65739105246350 0.07869552623175 0.58333333333333 35.453 > 8 91 Cl 0.15739105246350 0.57869552623175 0.58333333333333 35.453 > 8 92 Cl 0.65739105246350 0.57869552623175 0.58333333333333 35.453 > 8 93 Cl 0.15739105246350 0.07869552623175 0.91666666666667 35.453 > 8 94 Cl 0.65739105246350 0.07869552623175 0.91666666666667 35.453 > 8 95 Cl 0.15739105246350 0.57869552623175 0.91666666666667 35.453 > 8 96 Cl 0.65739105246350 0.57869552623175 0.91666666666667 35.453 > 8 *97 Cs 0.33333333333333 0.16666666666667 0.08333333333333 132.905 > 9 98 Cs 0.83333333333333 0.16666666666667 0.08333333333333 132.905 > 9 99 Cs 0.33333333333333 0.66666666666667 0.08333333333333 132.905 > 9 100 Cs 0.83333333333333 0.66666666666667 0.08333333333333 132.905 > 9 101 Cs 0.33333333333333 0.16666666666667 0.41666666666667 132.905 > 9 102 Cs 0.83333333333333 0.16666666666667 0.41666666666667 132.905 > 9 103 Cs 0.33333333333333 0.66666666666667 0.41666666666667 132.905 > 9 104 Cs 0.83333333333333 0.66666666666667 0.41666666666667 132.905 > 9 105 Cs 0.33333333333333 0.16666666666667 0.75000000000000 132.905 > 9 106 Cs 0.83333333333333 0.16666666666667 0.75000000000000 132.905 > 9 107 Cs 0.33333333333333 0.66666666666667 0.75000000000000 132.905 > 9 108 Cs 0.83333333333333 0.66666666666667 0.75000000000000 132.905 > 9 109 Cs 0.16666666666667 0.33333333333333 0.25000000000000 132.905 > 10 110 Cs 0.66666666666667 0.33333333333333 0.25000000000000 132.905 > 10 111 Cs 0.16666666666667 0.83333333333333 0.25000000000000 132.905 > 10 112 Cs 0.66666666666667 0.83333333333333 0.25000000000000 132.905 > 10 113 Cs 0.16666666666667 0.33333333333333 0.58333333333333 132.905 > 10 114 Cs 0.66666666666667 0.33333333333333 0.58333333333333 132.905 > 10 115 Cs 0.16666666666667 0.83333333333333 0.58333333333333 132.905 > 10 116 Cs 0.66666666666667 0.83333333333333 0.58333333333333 132.905 > 10 117 Cs 0.16666666666667 0.33333333333333 0.91666666666667 132.905 > 10 118 Cs 0.66666666666667 0.33333333333333 0.91666666666667 132.905 > 10 119 Cs 0.16666666666667 0.83333333333333 0.91666666666667 132.905 > 10 120 Cs 0.66666666666667 0.83333333333333 0.91666666666667 132.905 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8226675 0.0000000 0.0000000 -0.0000000 2.8226675 0.0000000 0.0000000 0.0000000 2.8614575 -------------------------- Born effective charges -------------------------- 1 Mg 1.7761930 0.0000000 0.0000000 0.0000000 1.7761930 0.0000000 0.0000000 0.0000000 2.3440364 2 Mg 1.7761930 0.0000000 0.0000000 0.0000000 1.7761930 0.0000000 0.0000000 0.0000000 2.3440364 3 Cl -0.8982808 0.0000000 0.0000000 -0.0000000 -1.2463529 0.0000000 0.0000000 0.0000000 -1.2059511 4 Cl -1.1593348 -0.1507196 0.0000000 -0.1507196 -0.9852988 0.0000000 0.0000000 0.0000000 -1.2059511 5 Cl -0.8982808 0.0000000 0.0000000 -0.0000000 -1.2463529 0.0000000 0.0000000 0.0000000 -1.2059511 6 Cl -1.1593348 0.1507196 0.0000000 0.1507196 -0.9852988 0.0000000 0.0000000 0.0000000 -1.2059511 7 Cl -1.1593348 0.1507196 0.0000000 0.1507196 -0.9852988 0.0000000 0.0000000 0.0000000 -1.2059511 8 Cl -1.1593348 -0.1507196 0.0000000 -0.1507196 -0.9852988 0.0000000 0.0000000 0.0000000 -1.2059511 9 Cs 1.4407575 0.0000000 0.0000000 0.0000000 1.4407575 0.0000000 0.0000000 0.0000000 1.2738168 10 Cs 1.4407575 0.0000000 0.0000000 0.0000000 1.4407575 0.0000000 0.0000000 0.0000000 1.2738168 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 360/360 Permutation basis: 5880/5880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 300 Number of blocks in projector: 202 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 157 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 67 Use standard eigh solver. Tree of FC basis block matrices: - (300, 293), data: False |-- (67, 64), data: True |-- (76, 76), data: True |-- (157, 153), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.011 Solver_block: 80 / 80 - Time: 0.222 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.238 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 360/360 Permutation basis: 5880/5880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 300 Number of blocks in projector: 202 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 157 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 67 Use standard eigh solver. Tree of FC basis block matrices: - (300, 293), data: False |-- (67, 64), data: True |-- (76, 76), data: True |-- (157, 153), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:15:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:15:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 3] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.199645617763331 0.000000000000000 0.000000000000000 b -3.599822808881666 6.235076003228353 0.000000000000000 c 0.000000000000000 0.000000000000000 6.147624349999998 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 3 Cl 0.15739105246350 0.31478210492700 0.25000000000000 35.453 4 Cl 0.68521789507300 0.84260894753650 0.25000000000000 35.453 5 Cl 0.84260894753650 0.68521789507300 0.75000000000000 35.453 6 Cl 0.15739105246350 0.84260894753650 0.25000000000000 35.453 7 Cl 0.84260894753650 0.15739105246350 0.75000000000000 35.453 8 Cl 0.31478210492700 0.15739105246350 0.75000000000000 35.453 9 Cs 0.66666666666667 0.33333333333333 0.25000000000000 132.905 10 Cs 0.33333333333333 0.66666666666667 0.75000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.399291235526661 0.000000000000000 0.000000000000000 b -7.199645617763332 12.470152006456706 0.000000000000000 c 0.000000000000000 0.000000000000000 18.442873049999996 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 4 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 5 Mg 0.00000000000000 0.00000000000000 0.33333333333333 24.305 > 1 6 Mg 0.50000000000000 0.00000000000000 0.33333333333333 24.305 > 1 7 Mg 0.00000000000000 0.50000000000000 0.33333333333333 24.305 > 1 8 Mg 0.50000000000000 0.50000000000000 0.33333333333333 24.305 > 1 9 Mg 0.00000000000000 0.00000000000000 0.66666666666667 24.305 > 1 10 Mg 0.50000000000000 0.00000000000000 0.66666666666667 24.305 > 1 11 Mg 0.00000000000000 0.50000000000000 0.66666666666667 24.305 > 1 12 Mg 0.50000000000000 0.50000000000000 0.66666666666667 24.305 > 1 13 Mg 0.00000000000000 0.00000000000000 0.16666666666667 24.305 > 13 14 Mg 0.50000000000000 0.00000000000000 0.16666666666667 24.305 > 13 15 Mg 0.00000000000000 0.50000000000000 0.16666666666667 24.305 > 13 16 Mg 0.50000000000000 0.50000000000000 0.16666666666667 24.305 > 13 17 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 13 18 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 13 19 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 13 20 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 13 21 Mg 0.00000000000000 0.00000000000000 0.83333333333333 24.305 > 13 22 Mg 0.50000000000000 0.00000000000000 0.83333333333333 24.305 > 13 23 Mg 0.00000000000000 0.50000000000000 0.83333333333333 24.305 > 13 24 Mg 0.50000000000000 0.50000000000000 0.83333333333333 24.305 > 13 25 Cl 0.07869552623175 0.15739105246350 0.08333333333333 35.453 > 25 26 Cl 0.57869552623175 0.15739105246350 0.08333333333333 35.453 > 25 27 Cl 0.07869552623175 0.65739105246350 0.08333333333333 35.453 > 25 28 Cl 0.57869552623175 0.65739105246350 0.08333333333333 35.453 > 25 29 Cl 0.07869552623175 0.15739105246350 0.41666666666667 35.453 > 25 30 Cl 0.57869552623175 0.15739105246350 0.41666666666667 35.453 > 25 31 Cl 0.07869552623175 0.65739105246350 0.41666666666667 35.453 > 25 32 Cl 0.57869552623175 0.65739105246350 0.41666666666667 35.453 > 25 33 Cl 0.07869552623175 0.15739105246350 0.75000000000000 35.453 > 25 34 Cl 0.57869552623175 0.15739105246350 0.75000000000000 35.453 > 25 35 Cl 0.07869552623175 0.65739105246350 0.75000000000000 35.453 > 25 36 Cl 0.57869552623175 0.65739105246350 0.75000000000000 35.453 > 25 37 Cl 0.34260894753650 0.42130447376825 0.08333333333333 35.453 > 37 38 Cl 0.84260894753650 0.42130447376825 0.08333333333333 35.453 > 37 39 Cl 0.34260894753650 0.92130447376825 0.08333333333333 35.453 > 37 40 Cl 0.84260894753650 0.92130447376825 0.08333333333333 35.453 > 37 41 Cl 0.34260894753650 0.42130447376825 0.41666666666667 35.453 > 37 42 Cl 0.84260894753650 0.42130447376825 0.41666666666667 35.453 > 37 43 Cl 0.34260894753650 0.92130447376825 0.41666666666667 35.453 > 37 44 Cl 0.84260894753650 0.92130447376825 0.41666666666667 35.453 > 37 45 Cl 0.34260894753650 0.42130447376825 0.75000000000000 35.453 > 37 46 Cl 0.84260894753650 0.42130447376825 0.75000000000000 35.453 > 37 47 Cl 0.34260894753650 0.92130447376825 0.75000000000000 35.453 > 37 48 Cl 0.84260894753650 0.92130447376825 0.75000000000000 35.453 > 37 49 Cl 0.42130447376825 0.34260894753650 0.25000000000000 35.453 > 49 50 Cl 0.92130447376825 0.34260894753650 0.25000000000000 35.453 > 49 51 Cl 0.42130447376825 0.84260894753650 0.25000000000000 35.453 > 49 52 Cl 0.92130447376825 0.84260894753650 0.25000000000000 35.453 > 49 53 Cl 0.42130447376825 0.34260894753650 0.58333333333333 35.453 > 49 54 Cl 0.92130447376825 0.34260894753650 0.58333333333333 35.453 > 49 55 Cl 0.42130447376825 0.84260894753650 0.58333333333333 35.453 > 49 56 Cl 0.92130447376825 0.84260894753650 0.58333333333333 35.453 > 49 57 Cl 0.42130447376825 0.34260894753650 0.91666666666667 35.453 > 49 58 Cl 0.92130447376825 0.34260894753650 0.91666666666667 35.453 > 49 59 Cl 0.42130447376825 0.84260894753650 0.91666666666667 35.453 > 49 60 Cl 0.92130447376825 0.84260894753650 0.91666666666667 35.453 > 49 61 Cl 0.07869552623175 0.42130447376825 0.08333333333333 35.453 > 61 62 Cl 0.57869552623175 0.42130447376825 0.08333333333333 35.453 > 61 63 Cl 0.07869552623175 0.92130447376825 0.08333333333333 35.453 > 61 64 Cl 0.57869552623175 0.92130447376825 0.08333333333333 35.453 > 61 65 Cl 0.07869552623175 0.42130447376825 0.41666666666667 35.453 > 61 66 Cl 0.57869552623175 0.42130447376825 0.41666666666667 35.453 > 61 67 Cl 0.07869552623175 0.92130447376825 0.41666666666667 35.453 > 61 68 Cl 0.57869552623175 0.92130447376825 0.41666666666667 35.453 > 61 69 Cl 0.07869552623175 0.42130447376825 0.75000000000000 35.453 > 61 70 Cl 0.57869552623175 0.42130447376825 0.75000000000000 35.453 > 61 71 Cl 0.07869552623175 0.92130447376825 0.75000000000000 35.453 > 61 72 Cl 0.57869552623175 0.92130447376825 0.75000000000000 35.453 > 61 73 Cl 0.42130447376825 0.07869552623175 0.25000000000000 35.453 > 73 74 Cl 0.92130447376825 0.07869552623175 0.25000000000000 35.453 > 73 75 Cl 0.42130447376825 0.57869552623175 0.25000000000000 35.453 > 73 76 Cl 0.92130447376825 0.57869552623175 0.25000000000000 35.453 > 73 77 Cl 0.42130447376825 0.07869552623175 0.58333333333333 35.453 > 73 78 Cl 0.92130447376825 0.07869552623175 0.58333333333333 35.453 > 73 79 Cl 0.42130447376825 0.57869552623175 0.58333333333333 35.453 > 73 80 Cl 0.92130447376825 0.57869552623175 0.58333333333333 35.453 > 73 81 Cl 0.42130447376825 0.07869552623175 0.91666666666667 35.453 > 73 82 Cl 0.92130447376825 0.07869552623175 0.91666666666667 35.453 > 73 83 Cl 0.42130447376825 0.57869552623175 0.91666666666667 35.453 > 73 84 Cl 0.92130447376825 0.57869552623175 0.91666666666667 35.453 > 73 85 Cl 0.15739105246350 0.07869552623175 0.25000000000000 35.453 > 85 86 Cl 0.65739105246350 0.07869552623175 0.25000000000000 35.453 > 85 87 Cl 0.15739105246350 0.57869552623175 0.25000000000000 35.453 > 85 88 Cl 0.65739105246350 0.57869552623175 0.25000000000000 35.453 > 85 89 Cl 0.15739105246350 0.07869552623175 0.58333333333333 35.453 > 85 90 Cl 0.65739105246350 0.07869552623175 0.58333333333333 35.453 > 85 91 Cl 0.15739105246350 0.57869552623175 0.58333333333333 35.453 > 85 92 Cl 0.65739105246350 0.57869552623175 0.58333333333333 35.453 > 85 93 Cl 0.15739105246350 0.07869552623175 0.91666666666667 35.453 > 85 94 Cl 0.65739105246350 0.07869552623175 0.91666666666667 35.453 > 85 95 Cl 0.15739105246350 0.57869552623175 0.91666666666667 35.453 > 85 96 Cl 0.65739105246350 0.57869552623175 0.91666666666667 35.453 > 85 97 Cs 0.33333333333333 0.16666666666667 0.08333333333333 132.905 > 97 98 Cs 0.83333333333333 0.16666666666667 0.08333333333333 132.905 > 97 99 Cs 0.33333333333333 0.66666666666667 0.08333333333333 132.905 > 97 100 Cs 0.83333333333333 0.66666666666667 0.08333333333333 132.905 > 97 101 Cs 0.33333333333333 0.16666666666667 0.41666666666667 132.905 > 97 102 Cs 0.83333333333333 0.16666666666667 0.41666666666667 132.905 > 97 103 Cs 0.33333333333333 0.66666666666667 0.41666666666667 132.905 > 97 104 Cs 0.83333333333333 0.66666666666667 0.41666666666667 132.905 > 97 105 Cs 0.33333333333333 0.16666666666667 0.75000000000000 132.905 > 97 106 Cs 0.83333333333333 0.16666666666667 0.75000000000000 132.905 > 97 107 Cs 0.33333333333333 0.66666666666667 0.75000000000000 132.905 > 97 108 Cs 0.83333333333333 0.66666666666667 0.75000000000000 132.905 > 97 109 Cs 0.16666666666667 0.33333333333333 0.25000000000000 132.905 > 109 110 Cs 0.66666666666667 0.33333333333333 0.25000000000000 132.905 > 109 111 Cs 0.16666666666667 0.83333333333333 0.25000000000000 132.905 > 109 112 Cs 0.66666666666667 0.83333333333333 0.25000000000000 132.905 > 109 113 Cs 0.16666666666667 0.33333333333333 0.58333333333333 132.905 > 109 114 Cs 0.66666666666667 0.33333333333333 0.58333333333333 132.905 > 109 115 Cs 0.16666666666667 0.83333333333333 0.58333333333333 132.905 > 109 116 Cs 0.66666666666667 0.83333333333333 0.58333333333333 132.905 > 109 117 Cs 0.16666666666667 0.33333333333333 0.91666666666667 132.905 > 109 118 Cs 0.66666666666667 0.33333333333333 0.91666666666667 132.905 > 109 119 Cs 0.16666666666667 0.83333333333333 0.91666666666667 132.905 > 109 120 Cs 0.66666666666667 0.83333333333333 0.91666666666667 132.905 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8226675 0.0000000 0.0000000 -0.0000000 2.8226675 0.0000000 0.0000000 0.0000000 2.8614575 -------------------------- Born effective charges -------------------------- 1 Mg 1.7761930 0.0000000 0.0000000 0.0000000 1.7761930 0.0000000 0.0000000 0.0000000 2.3440364 2 Mg 1.7761930 0.0000000 0.0000000 0.0000000 1.7761930 0.0000000 0.0000000 0.0000000 2.3440364 3 Cl -0.8982808 0.0000000 0.0000000 -0.0000000 -1.2463529 0.0000000 0.0000000 0.0000000 -1.2059511 4 Cl -1.1593348 -0.1507196 0.0000000 -0.1507196 -0.9852988 0.0000000 0.0000000 0.0000000 -1.2059511 5 Cl -0.8982808 0.0000000 0.0000000 -0.0000000 -1.2463529 0.0000000 0.0000000 0.0000000 -1.2059511 6 Cl -1.1593348 0.1507196 0.0000000 0.1507196 -0.9852988 0.0000000 0.0000000 0.0000000 -1.2059511 7 Cl -1.1593348 0.1507196 0.0000000 0.1507196 -0.9852988 0.0000000 0.0000000 0.0000000 -1.2059511 8 Cl -1.1593348 -0.1507196 0.0000000 -0.1507196 -0.9852988 0.0000000 0.0000000 0.0000000 -1.2059511 9 Cs 1.4407575 0.0000000 0.0000000 0.0000000 1.4407575 0.0000000 0.0000000 0.0000000 1.2738168 10 Cs 1.4407575 0.0000000 0.0000000 0.0000000 1.4407575 0.0000000 0.0000000 0.0000000 1.2738168 ---------------------------------------------------------------------------- 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[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:15:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:15:46]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 3] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.199645617763331 0.000000000000000 0.000000000000000 b -3.599822808881666 6.235076003228353 0.000000000000000 c 0.000000000000000 0.000000000000000 6.147624349999998 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 3 Cl 0.15739105246350 0.31478210492700 0.25000000000000 35.453 4 Cl 0.68521789507300 0.84260894753650 0.25000000000000 35.453 5 Cl 0.84260894753650 0.68521789507300 0.75000000000000 35.453 6 Cl 0.15739105246350 0.84260894753650 0.25000000000000 35.453 7 Cl 0.84260894753650 0.15739105246350 0.75000000000000 35.453 8 Cl 0.31478210492700 0.15739105246350 0.75000000000000 35.453 9 Cs 0.66666666666667 0.33333333333333 0.25000000000000 132.905 10 Cs 0.33333333333333 0.66666666666667 0.75000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.399291235526661 0.000000000000000 0.000000000000000 b -7.199645617763332 12.470152006456706 0.000000000000000 c 0.000000000000000 0.000000000000000 18.442873049999996 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 4 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 5 Mg 0.00000000000000 0.00000000000000 0.33333333333333 24.305 > 1 6 Mg 0.50000000000000 0.00000000000000 0.33333333333333 24.305 > 1 7 Mg 0.00000000000000 0.50000000000000 0.33333333333333 24.305 > 1 8 Mg 0.50000000000000 0.50000000000000 0.33333333333333 24.305 > 1 9 Mg 0.00000000000000 0.00000000000000 0.66666666666667 24.305 > 1 10 Mg 0.50000000000000 0.00000000000000 0.66666666666667 24.305 > 1 11 Mg 0.00000000000000 0.50000000000000 0.66666666666667 24.305 > 1 12 Mg 0.50000000000000 0.50000000000000 0.66666666666667 24.305 > 1 13 Mg 0.00000000000000 0.00000000000000 0.16666666666667 24.305 > 13 14 Mg 0.50000000000000 0.00000000000000 0.16666666666667 24.305 > 13 15 Mg 0.00000000000000 0.50000000000000 0.16666666666667 24.305 > 13 16 Mg 0.50000000000000 0.50000000000000 0.16666666666667 24.305 > 13 17 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 13 18 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 13 19 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 13 20 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 13 21 Mg 0.00000000000000 0.00000000000000 0.83333333333333 24.305 > 13 22 Mg 0.50000000000000 0.00000000000000 0.83333333333333 24.305 > 13 23 Mg 0.00000000000000 0.50000000000000 0.83333333333333 24.305 > 13 24 Mg 0.50000000000000 0.50000000000000 0.83333333333333 24.305 > 13 25 Cl 0.07869552623175 0.15739105246350 0.08333333333333 35.453 > 25 26 Cl 0.57869552623175 0.15739105246350 0.08333333333333 35.453 > 25 27 Cl 0.07869552623175 0.65739105246350 0.08333333333333 35.453 > 25 28 Cl 0.57869552623175 0.65739105246350 0.08333333333333 35.453 > 25 29 Cl 0.07869552623175 0.15739105246350 0.41666666666667 35.453 > 25 30 Cl 0.57869552623175 0.15739105246350 0.41666666666667 35.453 > 25 31 Cl 0.07869552623175 0.65739105246350 0.41666666666667 35.453 > 25 32 Cl 0.57869552623175 0.65739105246350 0.41666666666667 35.453 > 25 33 Cl 0.07869552623175 0.15739105246350 0.75000000000000 35.453 > 25 34 Cl 0.57869552623175 0.15739105246350 0.75000000000000 35.453 > 25 35 Cl 0.07869552623175 0.65739105246350 0.75000000000000 35.453 > 25 36 Cl 0.57869552623175 0.65739105246350 0.75000000000000 35.453 > 25 37 Cl 0.34260894753650 0.42130447376825 0.08333333333333 35.453 > 37 38 Cl 0.84260894753650 0.42130447376825 0.08333333333333 35.453 > 37 39 Cl 0.34260894753650 0.92130447376825 0.08333333333333 35.453 > 37 40 Cl 0.84260894753650 0.92130447376825 0.08333333333333 35.453 > 37 41 Cl 0.34260894753650 0.42130447376825 0.41666666666667 35.453 > 37 42 Cl 0.84260894753650 0.42130447376825 0.41666666666667 35.453 > 37 43 Cl 0.34260894753650 0.92130447376825 0.41666666666667 35.453 > 37 44 Cl 0.84260894753650 0.92130447376825 0.41666666666667 35.453 > 37 45 Cl 0.34260894753650 0.42130447376825 0.75000000000000 35.453 > 37 46 Cl 0.84260894753650 0.42130447376825 0.75000000000000 35.453 > 37 47 Cl 0.34260894753650 0.92130447376825 0.75000000000000 35.453 > 37 48 Cl 0.84260894753650 0.92130447376825 0.75000000000000 35.453 > 37 49 Cl 0.42130447376825 0.34260894753650 0.25000000000000 35.453 > 49 50 Cl 0.92130447376825 0.34260894753650 0.25000000000000 35.453 > 49 51 Cl 0.42130447376825 0.84260894753650 0.25000000000000 35.453 > 49 52 Cl 0.92130447376825 0.84260894753650 0.25000000000000 35.453 > 49 53 Cl 0.42130447376825 0.34260894753650 0.58333333333333 35.453 > 49 54 Cl 0.92130447376825 0.34260894753650 0.58333333333333 35.453 > 49 55 Cl 0.42130447376825 0.84260894753650 0.58333333333333 35.453 > 49 56 Cl 0.92130447376825 0.84260894753650 0.58333333333333 35.453 > 49 57 Cl 0.42130447376825 0.34260894753650 0.91666666666667 35.453 > 49 58 Cl 0.92130447376825 0.34260894753650 0.91666666666667 35.453 > 49 59 Cl 0.42130447376825 0.84260894753650 0.91666666666667 35.453 > 49 60 Cl 0.92130447376825 0.84260894753650 0.91666666666667 35.453 > 49 61 Cl 0.07869552623175 0.42130447376825 0.08333333333333 35.453 > 61 62 Cl 0.57869552623175 0.42130447376825 0.08333333333333 35.453 > 61 63 Cl 0.07869552623175 0.92130447376825 0.08333333333333 35.453 > 61 64 Cl 0.57869552623175 0.92130447376825 0.08333333333333 35.453 > 61 65 Cl 0.07869552623175 0.42130447376825 0.41666666666667 35.453 > 61 66 Cl 0.57869552623175 0.42130447376825 0.41666666666667 35.453 > 61 67 Cl 0.07869552623175 0.92130447376825 0.41666666666667 35.453 > 61 68 Cl 0.57869552623175 0.92130447376825 0.41666666666667 35.453 > 61 69 Cl 0.07869552623175 0.42130447376825 0.75000000000000 35.453 > 61 70 Cl 0.57869552623175 0.42130447376825 0.75000000000000 35.453 > 61 71 Cl 0.07869552623175 0.92130447376825 0.75000000000000 35.453 > 61 72 Cl 0.57869552623175 0.92130447376825 0.75000000000000 35.453 > 61 73 Cl 0.42130447376825 0.07869552623175 0.25000000000000 35.453 > 73 74 Cl 0.92130447376825 0.07869552623175 0.25000000000000 35.453 > 73 75 Cl 0.42130447376825 0.57869552623175 0.25000000000000 35.453 > 73 76 Cl 0.92130447376825 0.57869552623175 0.25000000000000 35.453 > 73 77 Cl 0.42130447376825 0.07869552623175 0.58333333333333 35.453 > 73 78 Cl 0.92130447376825 0.07869552623175 0.58333333333333 35.453 > 73 79 Cl 0.42130447376825 0.57869552623175 0.58333333333333 35.453 > 73 80 Cl 0.92130447376825 0.57869552623175 0.58333333333333 35.453 > 73 81 Cl 0.42130447376825 0.07869552623175 0.91666666666667 35.453 > 73 82 Cl 0.92130447376825 0.07869552623175 0.91666666666667 35.453 > 73 83 Cl 0.42130447376825 0.57869552623175 0.91666666666667 35.453 > 73 84 Cl 0.92130447376825 0.57869552623175 0.91666666666667 35.453 > 73 85 Cl 0.15739105246350 0.07869552623175 0.25000000000000 35.453 > 85 86 Cl 0.65739105246350 0.07869552623175 0.25000000000000 35.453 > 85 87 Cl 0.15739105246350 0.57869552623175 0.25000000000000 35.453 > 85 88 Cl 0.65739105246350 0.57869552623175 0.25000000000000 35.453 > 85 89 Cl 0.15739105246350 0.07869552623175 0.58333333333333 35.453 > 85 90 Cl 0.65739105246350 0.07869552623175 0.58333333333333 35.453 > 85 91 Cl 0.15739105246350 0.57869552623175 0.58333333333333 35.453 > 85 92 Cl 0.65739105246350 0.57869552623175 0.58333333333333 35.453 > 85 93 Cl 0.15739105246350 0.07869552623175 0.91666666666667 35.453 > 85 94 Cl 0.65739105246350 0.07869552623175 0.91666666666667 35.453 > 85 95 Cl 0.15739105246350 0.57869552623175 0.91666666666667 35.453 > 85 96 Cl 0.65739105246350 0.57869552623175 0.91666666666667 35.453 > 85 97 Cs 0.33333333333333 0.16666666666667 0.08333333333333 132.905 > 97 98 Cs 0.83333333333333 0.16666666666667 0.08333333333333 132.905 > 97 99 Cs 0.33333333333333 0.66666666666667 0.08333333333333 132.905 > 97 100 Cs 0.83333333333333 0.66666666666667 0.08333333333333 132.905 > 97 101 Cs 0.33333333333333 0.16666666666667 0.41666666666667 132.905 > 97 102 Cs 0.83333333333333 0.16666666666667 0.41666666666667 132.905 > 97 103 Cs 0.33333333333333 0.66666666666667 0.41666666666667 132.905 > 97 104 Cs 0.83333333333333 0.66666666666667 0.41666666666667 132.905 > 97 105 Cs 0.33333333333333 0.16666666666667 0.75000000000000 132.905 > 97 106 Cs 0.83333333333333 0.16666666666667 0.75000000000000 132.905 > 97 107 Cs 0.33333333333333 0.66666666666667 0.75000000000000 132.905 > 97 108 Cs 0.83333333333333 0.66666666666667 0.75000000000000 132.905 > 97 109 Cs 0.16666666666667 0.33333333333333 0.25000000000000 132.905 > 109 110 Cs 0.66666666666667 0.33333333333333 0.25000000000000 132.905 > 109 111 Cs 0.16666666666667 0.83333333333333 0.25000000000000 132.905 > 109 112 Cs 0.66666666666667 0.83333333333333 0.25000000000000 132.905 > 109 113 Cs 0.16666666666667 0.33333333333333 0.58333333333333 132.905 > 109 114 Cs 0.66666666666667 0.33333333333333 0.58333333333333 132.905 > 109 115 Cs 0.16666666666667 0.83333333333333 0.58333333333333 132.905 > 109 116 Cs 0.66666666666667 0.83333333333333 0.58333333333333 132.905 > 109 117 Cs 0.16666666666667 0.33333333333333 0.91666666666667 132.905 > 109 118 Cs 0.66666666666667 0.33333333333333 0.91666666666667 132.905 > 109 119 Cs 0.16666666666667 0.83333333333333 0.91666666666667 132.905 > 109 120 Cs 0.66666666666667 0.83333333333333 0.91666666666667 132.905 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.8226675 0.0000000 0.0000000 -0.0000000 2.8226675 0.0000000 0.0000000 0.0000000 2.8614575 -------------------------- Born effective charges -------------------------- 1 Mg 1.7761930 0.0000000 0.0000000 0.0000000 1.7761930 0.0000000 0.0000000 0.0000000 2.3440364 2 Mg 1.7761930 0.0000000 0.0000000 0.0000000 1.7761930 0.0000000 0.0000000 0.0000000 2.3440364 3 Cl -0.8982808 0.0000000 0.0000000 -0.0000000 -1.2463529 0.0000000 0.0000000 0.0000000 -1.2059511 4 Cl -1.1593348 -0.1507196 0.0000000 -0.1507196 -0.9852988 0.0000000 0.0000000 0.0000000 -1.2059511 5 Cl -0.8982808 0.0000000 0.0000000 -0.0000000 -1.2463529 0.0000000 0.0000000 0.0000000 -1.2059511 6 Cl -1.1593348 0.1507196 0.0000000 0.1507196 -0.9852988 0.0000000 0.0000000 0.0000000 -1.2059511 7 Cl -1.1593348 0.1507196 0.0000000 0.1507196 -0.9852988 0.0000000 0.0000000 0.0000000 -1.2059511 8 Cl -1.1593348 -0.1507196 0.0000000 -0.1507196 -0.9852988 0.0000000 0.0000000 0.0000000 -1.2059511 9 Cs 1.4407575 0.0000000 0.0000000 0.0000000 1.4407575 0.0000000 0.0000000 0.0000000 1.2738168 10 Cs 1.4407575 0.0000000 0.0000000 0.0000000 1.4407575 0.0000000 0.0000000 0.0000000 1.2738168 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.64, Number of G-points: 277, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/50) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.951 ( 0.000 0.000 0.000) 0.000 1.019 ( 0.000 0.000 0.000) 0.000 1.431 ( 0.000 0.000 0.000) 0.000 1.431 ( 0.000 0.000 0.000) 0.000 1.850 ( 0.000 0.000 0.000) 0.000 1.961 ( 0.000 0.000 0.000) 0.000 1.961 ( 0.000 0.000 0.000) 0.000 3.005 ( 0.000 0.000 0.000) 0.000 3.723 ( 0.000 0.000 0.000) 0.000 3.723 ( 0.000 0.000 0.000) 0.000 3.750 ( 0.000 0.000 0.000) 0.000 3.750 ( 0.000 0.000 0.000) 0.000 3.831 ( 0.000 0.000 0.000) 0.000 3.831 ( 0.000 0.000 0.000) 0.000 4.805 ( 0.000 0.000 0.000) 0.000 4.805 ( 0.000 0.000 0.000) 0.000 5.501 ( 0.000 0.000 0.000) 0.000 5.501 ( 0.000 0.000 0.000) 0.000 6.089 ( 0.000 0.000 0.000) 0.000 6.472 ( 0.000 0.000 0.000) 0.000 6.784 ( 0.000 0.000 0.000) 0.000 6.784 ( 0.000 0.000 0.000) 0.000 7.411 ( 0.000 0.000 0.000) 0.000 7.461 ( 0.000 0.000 0.000) 0.000 9.314 ( 0.000 0.000 0.000) 0.000 9.314 ( 0.000 0.000 0.000) 0.000 11.451 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/50) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.165 ( 7.042 4.066 0.000) 8.132 0.337 ( 14.156 8.173 0.000) 16.346 0.621 ( 26.009 15.016 0.000) 30.033 0.946 ( -0.452 -0.261 0.000) 0.522 1.000 ( -1.565 -0.904 0.000) 1.808 1.424 ( -0.849 -0.490 0.000) 0.980 1.439 ( 0.577 0.333 0.000) 0.666 1.841 ( 0.036 0.021 0.000) 0.042 2.017 ( 3.836 2.215 0.000) 4.430 2.599 ( -2.752 -1.589 0.000) 3.178 3.033 ( 2.336 1.349 0.000) 2.697 3.720 ( -0.248 -0.143 0.000) 0.286 3.727 ( 0.308 0.178 0.000) 0.355 3.757 ( 0.535 0.309 0.000) 0.618 3.792 ( 3.401 1.964 0.000) 3.927 3.834 ( 0.244 0.141 0.000) 0.282 3.838 ( 0.530 0.306 0.000) 0.612 4.796 ( -0.800 -0.462 0.000) 0.924 4.903 ( 0.363 0.210 0.000) 0.419 5.492 ( -0.813 -0.469 0.000) 0.939 5.555 ( 4.460 2.575 0.000) 5.150 6.086 ( -0.238 -0.137 0.000) 0.275 6.463 ( -0.854 -0.493 0.000) 0.987 6.784 ( 0.005 0.003 0.000) 0.006 6.786 ( 0.155 0.089 0.000) 0.178 7.399 ( -0.999 -0.577 0.000) 1.153 7.460 ( -0.078 -0.045 0.000) 0.090 9.316 ( 0.160 0.092 0.000) 0.185 10.501 ( -1.387 -0.801 0.000) 1.602 11.407 ( -3.559 -2.055 0.000) 4.109 ======================= Grid point 2 (3/50) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.323 ( 6.477 3.740 0.000) 7.479 0.647 ( 12.491 7.212 0.000) 14.423 0.924 ( -1.846 -1.066 0.000) 2.131 0.957 ( -1.602 -0.925 0.000) 1.849 1.185 ( 22.092 12.755 0.000) 25.510 1.383 ( -2.760 -1.594 0.000) 3.187 1.457 ( 1.133 0.654 0.000) 1.308 1.868 ( 2.148 1.240 0.000) 2.480 2.106 ( 3.447 1.990 0.000) 3.980 2.503 ( -5.553 -3.206 0.000) 6.412 3.105 ( 3.571 2.062 0.000) 4.123 3.713 ( -0.325 -0.188 0.000) 0.376 3.736 ( 0.462 0.267 0.000) 0.533 3.773 ( 0.747 0.431 0.000) 0.862 3.841 ( 0.321 0.185 0.000) 0.370 3.852 ( 0.689 0.398 0.000) 0.796 3.892 ( 4.791 2.766 0.000) 5.532 4.771 ( -1.191 -0.687 0.000) 1.375 4.913 ( 0.455 0.263 0.000) 0.525 5.467 ( -1.185 -0.684 0.000) 1.368 5.693 ( 6.969 4.023 0.000) 8.047 6.079 ( -0.320 -0.185 0.000) 0.369 6.433 ( -1.649 -0.952 0.000) 1.904 6.784 ( 0.007 0.004 0.000) 0.008 6.790 ( 0.217 0.125 0.000) 0.250 7.369 ( -1.449 -0.837 0.000) 1.674 7.457 ( -0.111 -0.064 0.000) 0.128 9.320 ( 0.230 0.133 0.000) 0.266 10.456 ( -2.367 -1.366 0.000) 2.733 11.304 ( -4.876 -2.815 0.000) 5.630 ======================= Grid point 3 (4/50) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( 4.861 2.806 0.000) 5.613 0.860 ( -3.044 -1.758 0.000) 3.515 0.908 ( 9.872 5.700 0.000) 11.399 0.937 ( -0.427 -0.246 0.000) 0.493 1.295 ( -4.820 -2.783 0.000) 5.565 1.449 ( 0.971 0.561 0.000) 1.122 1.670 ( 16.705 9.645 0.000) 19.289 1.923 ( 2.203 1.272 0.000) 2.543 2.166 ( 1.684 0.972 0.000) 1.944 2.342 ( -8.316 -4.801 0.000) 9.602 3.182 ( 2.732 1.577 0.000) 3.154 3.706 ( -0.217 -0.126 0.000) 0.251 3.746 ( 0.341 0.197 0.000) 0.394 3.788 ( 0.503 0.290 0.000) 0.581 3.847 ( 0.214 0.124 0.000) 0.247 3.866 ( 0.449 0.259 0.000) 0.519 3.992 ( 3.441 1.987 0.000) 3.973 4.746 ( -0.886 -0.512 0.000) 1.023 4.921 ( 0.220 0.127 0.000) 0.255 5.442 ( -0.867 -0.501 0.000) 1.001 5.849 ( 5.805 3.352 0.000) 6.704 6.073 ( -0.214 -0.124 0.000) 0.248 6.390 ( -1.861 -1.075 0.000) 2.149 6.784 ( 0.005 0.003 0.000) 0.006 6.795 ( 0.152 0.088 0.000) 0.176 7.339 ( -1.047 -0.604 0.000) 1.209 7.455 ( -0.078 -0.045 0.000) 0.091 9.325 ( 0.166 0.096 0.000) 0.191 10.402 ( -2.044 -1.180 0.000) 2.360 11.205 ( -3.277 -1.892 0.000) 3.784 ======================= Grid point 4 (5/50) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 0.000 0.000 0.000) 0.000 0.816 ( -0.000 -0.000 0.000) 0.000 0.932 ( 0.000 0.000 0.000) 0.000 1.064 ( 0.000 0.000 0.000) 0.000 1.198 ( -0.000 -0.000 0.000) 0.000 1.457 ( 0.000 0.000 0.000) 0.000 1.933 ( 0.000 0.000 0.000) 0.000 1.951 ( 0.000 0.000 0.000) 0.000 2.180 ( 0.000 0.000 0.000) 0.000 2.185 ( 0.000 0.000 0.000) 0.000 3.216 ( 0.000 0.000 0.000) 0.000 3.704 ( 0.000 0.000 0.000) 0.000 3.750 ( 0.000 0.000 0.000) 0.000 3.794 ( 0.000 0.000 0.000) 0.000 3.850 ( 0.000 0.000 0.000) 0.000 3.872 ( 0.000 0.000 0.000) 0.000 4.035 ( 0.000 0.000 0.000) 0.000 4.735 ( 0.000 0.000 0.000) 0.000 4.923 ( 0.000 0.000 0.000) 0.000 5.431 ( 0.000 0.000 0.000) 0.000 5.924 ( 0.000 0.000 0.000) 0.000 6.070 ( 0.000 0.000 0.000) 0.000 6.364 ( 0.000 0.000 0.000) 0.000 6.784 ( 0.000 0.000 0.000) 0.000 6.796 ( 0.000 0.000 0.000) 0.000 7.326 ( 0.000 0.000 0.000) 0.000 7.454 ( 0.000 0.000 0.000) 0.000 9.327 ( 0.000 0.000 0.000) 0.000 10.376 ( 0.000 0.000 0.000) 0.000 11.165 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/50) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.282 ( 3.867 6.697 0.000) 7.733 0.584 ( 8.153 14.121 0.000) 16.305 0.936 ( -0.427 -0.740 0.000) 0.854 0.966 ( -1.397 -2.420 0.000) 2.794 1.034 ( 13.238 22.928 0.000) 26.475 1.420 ( -0.738 -1.278 0.000) 1.476 1.431 ( 0.084 0.146 0.000) 0.169 1.860 ( 1.204 2.085 0.000) 2.407 2.088 ( 2.332 4.039 0.000) 4.663 2.529 ( -3.049 -5.281 0.000) 6.098 3.083 ( 1.973 3.418 0.000) 3.946 3.716 ( -0.126 -0.217 0.000) 0.251 3.732 ( 0.186 0.322 0.000) 0.372 3.772 ( 0.630 1.091 0.000) 1.260 3.840 ( 0.225 0.389 0.000) 0.450 3.848 ( 0.371 0.643 0.000) 0.743 3.858 ( 2.465 4.269 0.000) 4.929 4.782 ( -0.494 -0.855 0.000) 0.987 4.909 ( 0.178 0.308 0.000) 0.356 5.514 ( 0.359 0.621 0.000) 0.717 5.607 ( 2.558 4.431 0.000) 5.116 6.081 ( -0.184 -0.319 0.000) 0.368 6.443 ( -0.853 -1.478 0.000) 1.706 6.784 ( 0.019 0.032 0.000) 0.037 6.788 ( 0.109 0.189 0.000) 0.219 7.378 ( -0.822 -1.423 0.000) 1.644 7.458 ( -0.063 -0.109 0.000) 0.126 9.336 ( 1.105 1.913 0.000) 2.209 10.460 ( -1.866 -3.231 0.000) 3.731 11.332 ( -2.920 -5.057 0.000) 5.840 ======================= Grid point 11 (7/50) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( 4.297 5.043 0.000) 6.626 0.857 ( 7.488 12.337 0.000) 14.432 0.898 ( -2.970 -1.497 0.000) 3.326 0.928 ( 0.140 -1.809 0.000) 1.815 1.356 ( -4.140 -0.203 0.000) 4.145 1.444 ( 1.770 2.820 0.000) 3.329 1.488 ( 14.783 10.933 0.000) 18.387 1.915 ( 1.652 3.191 0.000) 3.594 2.158 ( 1.541 2.747 0.000) 3.149 2.393 ( -5.149 -7.515 0.000) 9.109 3.158 ( 2.505 2.948 0.000) 3.868 3.712 ( -0.293 0.077 0.000) 0.303 3.739 ( 0.408 0.002 0.000) 0.408 3.796 ( 0.292 1.886 0.000) 1.908 3.848 ( 0.155 0.447 0.000) 0.473 3.861 ( 0.478 0.382 0.000) 0.611 3.946 ( 3.409 2.165 0.000) 4.038 4.765 ( -0.913 0.228 0.000) 0.941 4.912 ( 0.284 -0.448 0.000) 0.531 5.502 ( -3.305 3.368 0.000) 4.719 5.734 ( 7.844 0.533 0.000) 7.863 6.075 ( -0.205 -0.245 0.000) 0.320 6.405 ( -1.470 -1.814 0.000) 2.335 6.785 ( -0.011 0.092 0.000) 0.093 6.792 ( 0.159 0.092 0.000) 0.184 7.347 ( -0.982 -1.227 0.000) 1.571 7.456 ( -0.074 -0.091 0.000) 0.117 9.385 ( -0.547 6.452 0.000) 6.475 10.380 ( -1.406 -6.311 0.000) 6.466 11.226 ( -3.056 -4.497 0.000) 5.438 ======================= Grid point 12 (8/50) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 2.103 2.690 0.000) 3.415 0.835 ( -2.253 -0.561 0.000) 2.322 0.919 ( 0.587 -1.510 0.000) 1.620 1.081 ( 5.053 10.288 0.000) 11.462 1.250 ( -6.921 -1.152 0.000) 7.016 1.467 ( 0.105 1.002 0.000) 1.008 1.834 ( 11.616 5.791 0.000) 12.980 1.967 ( 0.761 2.974 0.000) 3.070 2.186 ( -1.721 -1.243 0.000) 2.123 2.214 ( -4.450 -5.175 0.000) 6.825 3.214 ( 1.027 1.425 0.000) 1.756 3.708 ( -0.297 0.334 0.000) 0.447 3.744 ( 0.376 -0.335 0.000) 0.504 3.814 ( -0.751 2.325 0.000) 2.443 3.853 ( -0.061 0.385 0.000) 0.390 3.870 ( 0.247 0.051 0.000) 0.252 4.005 ( 2.386 -0.906 0.000) 2.552 4.757 ( -1.154 1.636 0.000) 2.002 4.910 ( 0.587 -1.273 0.000) 1.402 5.482 ( -3.074 4.168 0.000) 5.178 5.849 ( 5.869 -3.129 0.000) 6.651 6.070 ( -0.074 -0.110 0.000) 0.133 6.365 ( -0.833 -1.262 0.000) 1.513 6.785 ( -0.058 0.132 0.000) 0.144 6.795 ( 0.109 -0.038 0.000) 0.115 7.325 ( -0.336 -0.651 0.000) 0.732 7.454 ( -0.026 -0.046 0.000) 0.053 9.432 ( -4.302 10.411 0.000) 11.264 10.307 ( 2.219 -8.416 0.000) 8.703 11.154 ( -0.650 -2.773 0.000) 2.848 ======================= Grid point 19 (9/50) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 2.311 4.003 0.000) 4.622 0.865 ( -1.027 -1.780 0.000) 2.055 0.894 ( -0.747 -1.293 0.000) 1.493 1.086 ( 5.378 9.316 0.000) 10.757 1.349 ( -0.383 -0.663 0.000) 0.766 1.453 ( 0.374 0.647 0.000) 0.748 1.741 ( 6.524 11.299 0.000) 13.047 1.977 ( 1.540 2.667 0.000) 3.079 2.203 ( 0.874 1.514 0.000) 1.749 2.220 ( -5.293 -9.169 0.000) 10.587 3.212 ( 1.238 2.144 0.000) 2.475 3.715 ( 0.138 0.238 0.000) 0.275 3.737 ( -0.105 -0.182 0.000) 0.210 3.843 ( 1.439 2.493 0.000) 2.878 3.857 ( 0.224 0.388 0.000) 0.447 3.867 ( 0.103 0.178 0.000) 0.206 3.968 ( 0.007 0.012 0.000) 0.013 4.782 ( 0.800 1.386 0.000) 1.601 4.893 ( -0.797 -1.380 0.000) 1.593 5.568 ( 1.468 2.543 0.000) 2.936 5.739 ( 0.237 0.411 0.000) 0.475 6.071 ( -0.093 -0.162 0.000) 0.187 6.366 ( -1.028 -1.781 0.000) 2.057 6.787 ( 0.073 0.126 0.000) 0.146 6.793 ( 0.003 0.004 0.000) 0.005 7.325 ( -0.516 -0.894 0.000) 1.032 7.454 ( -0.037 -0.065 0.000) 0.075 9.561 ( 5.820 10.081 0.000) 11.641 10.214 ( -5.525 -9.570 0.000) 11.050 11.144 ( -1.861 -3.222 0.000) 3.721 ======================= Grid point 20 (10/50) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( -0.600 1.039 0.000) 1.200 0.842 ( -0.662 1.146 0.000) 1.323 0.881 ( 1.138 -1.972 0.000) 2.277 1.189 ( -0.140 0.242 0.000) 0.279 1.335 ( -4.845 8.391 0.000) 9.689 1.466 ( 1.111 -1.924 0.000) 2.222 1.887 ( -0.063 0.109 0.000) 0.125 2.021 ( -0.689 1.193 0.000) 1.377 2.076 ( 1.821 -3.153 0.000) 3.641 2.218 ( -0.349 0.604 0.000) 0.697 3.235 ( -0.320 0.554 0.000) 0.639 3.718 ( -0.344 0.596 0.000) 0.688 3.734 ( 0.350 -0.607 0.000) 0.701 3.861 ( -0.213 0.369 0.000) 0.426 3.868 ( 0.106 -0.184 0.000) 0.212 3.875 ( -1.944 3.367 0.000) 3.888 3.961 ( 1.745 -3.023 0.000) 3.491 4.804 ( -1.537 2.662 0.000) 3.074 4.872 ( 1.336 -2.314 0.000) 2.672 5.592 ( -3.585 6.209 0.000) 7.169 5.747 ( 3.561 -6.167 0.000) 7.121 6.069 ( 0.024 -0.042 0.000) 0.048 6.346 ( 0.314 -0.544 0.000) 0.629 6.789 ( -0.106 0.184 0.000) 0.212 6.793 ( 0.083 -0.144 0.000) 0.166 7.315 ( 0.161 -0.279 0.000) 0.322 7.453 ( 0.011 -0.019 0.000) 0.022 9.702 ( -8.380 14.514 0.000) 16.759 10.078 ( 7.562 -13.098 0.000) 15.124 11.110 ( 0.741 -1.284 0.000) 1.483 ======================= Grid point 73 (11/50) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.187 ( -0.000 0.000 10.988) 10.988 0.187 ( 0.000 0.000 10.988) 10.988 0.736 ( 0.000 0.000 26.261) 26.261 0.962 ( -0.000 -0.000 1.113) 1.113 1.419 ( 0.000 -0.000 -1.305) 1.305 1.419 ( 0.000 0.000 -1.305) 1.305 1.848 ( -0.000 -0.000 23.371) 23.371 1.913 ( 0.000 -0.000 5.996) 5.996 1.959 ( 0.000 0.000 -0.020) 0.020 1.959 ( 0.000 0.000 -0.020) 0.020 2.973 ( -0.000 0.000 -3.118) 3.118 3.342 ( 0.000 0.000 -22.107) 22.107 3.342 ( 0.000 0.000 -22.107) 22.107 3.770 ( -0.000 -0.000 4.610) 4.610 3.770 ( 0.000 0.000 4.610) 4.610 4.204 ( 0.000 0.000 18.548) 18.548 4.204 ( 0.000 -0.000 18.548) 18.548 4.826 ( 0.000 -0.000 1.930) 1.930 4.826 ( 0.000 -0.000 1.930) 1.930 5.389 ( 0.000 0.000 -10.300) 10.300 5.389 ( 0.000 -0.000 -10.300) 10.300 5.860 ( 0.000 -0.000 -18.015) 18.015 6.625 ( 0.000 -0.000 10.486) 10.486 6.906 ( 0.000 0.000 11.372) 11.372 6.906 ( 0.000 0.000 11.372) 11.372 7.393 ( 0.000 -0.000 -1.752) 1.752 9.223 ( 0.000 0.000 -8.850) 8.850 9.223 ( 0.000 0.000 -8.850) 8.850 9.778 ( 0.000 0.000 5.489) 5.489 11.376 ( 0.000 -0.000 -7.258) 7.258 ======================= Grid point 74 (12/50) ======================= q-point: ( 0.12 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.382 ( 12.171 7.027 5.000) 14.917 0.575 ( 15.584 8.997 5.310) 18.762 0.770 ( 8.082 4.666 18.741) 20.936 0.956 ( -0.560 -0.323 0.939) 1.140 1.413 ( -0.672 -0.388 -1.122) 1.364 1.424 ( 0.066 0.038 1.091) 1.094 1.502 ( -8.812 -5.087 34.718) 36.178 1.879 ( -0.894 -0.516 3.160) 3.324 2.038 ( 4.520 2.609 2.574) 5.819 2.296 ( 7.806 4.507 -12.619) 15.508 3.001 ( 2.297 1.326 -3.194) 4.152 3.349 ( 0.575 0.332 -21.947) 21.957 3.370 ( 2.247 1.297 -22.009) 22.162 3.768 ( -0.149 -0.086 4.663) 4.666 3.802 ( 1.691 0.976 5.568) 5.901 4.206 ( 0.178 0.103 18.438) 18.439 4.225 ( 1.766 1.020 18.568) 18.680 4.817 ( -0.780 -0.450 1.946) 2.144 4.881 ( 3.046 1.759 0.490) 3.551 5.381 ( -0.639 -0.369 -10.111) 10.138 5.428 ( 3.419 1.974 -10.955) 11.645 5.857 ( -0.251 -0.145 -18.024) 18.026 6.611 ( -1.121 -0.647 10.237) 10.318 6.905 ( -0.105 -0.061 11.268) 11.269 6.917 ( 0.929 0.537 12.048) 12.096 7.381 ( -1.020 -0.589 -1.773) 2.128 8.365 ( -31.030 -17.915 45.632) 58.018 9.224 ( 0.105 0.061 -8.913) 8.913 10.158 ( 8.236 4.755 -22.483) 24.412 11.331 ( -3.700 -2.136 -7.418) 8.561 ======================= Grid point 75 (13/50) ======================= q-point: ( 0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 11.786 6.804 2.205) 13.786 0.708 ( 2.842 1.641 11.427) 11.889 0.937 ( -1.020 -0.589 0.641) 1.341 1.190 ( 19.966 11.527 2.536) 23.194 1.366 ( -2.506 -1.447 37.920) 38.030 1.378 ( -2.434 -1.405 -0.523) 2.858 1.455 ( 0.891 0.515 1.199) 1.580 1.886 ( 1.316 0.760 1.561) 2.178 2.139 ( 3.875 2.237 3.446) 5.648 2.347 ( -1.816 -1.049 -10.536) 10.743 3.072 ( 3.553 2.051 -3.320) 5.278 3.366 ( 0.798 0.461 -21.592) 21.612 3.434 ( 2.975 1.718 -21.589) 21.860 3.764 ( -0.214 -0.124 4.815) 4.821 3.830 ( 0.766 0.442 7.515) 7.567 4.211 ( 0.243 0.140 18.152) 18.154 4.279 ( 2.721 1.571 18.497) 18.762 4.794 ( -1.134 -0.655 2.027) 2.413 4.932 ( 1.399 0.808 1.915) 2.505 5.362 ( -0.958 -0.553 -9.682) 9.745 5.539 ( 5.715 3.299 -13.007) 14.585 5.849 ( -0.417 -0.241 -18.068) 18.075 6.578 ( -1.637 -0.945 9.977) 10.154 6.902 ( -0.145 -0.084 11.019) 11.020 6.945 ( 1.307 0.754 13.546) 13.630 7.350 ( -1.525 -0.880 -1.821) 2.533 7.940 ( -9.691 -5.595 38.062) 39.673 9.227 ( 0.153 0.088 -9.064) 9.066 10.227 ( -0.026 -0.015 -20.077) 20.077 11.222 ( -5.132 -2.963 -7.877) 9.857 ======================= Grid point 76 (14/50) ======================= q-point: ( 0.38 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 2.961 1.709 5.638) 6.593 0.908 ( -1.524 -0.880 1.132) 2.093 0.913 ( 9.334 5.389 0.764) 10.805 1.298 ( -4.388 -2.534 0.336) 5.078 1.310 ( -1.291 -0.745 43.630) 43.655 1.459 ( 0.841 0.486 1.181) 1.529 1.639 ( 15.495 8.946 -2.466) 18.061 1.924 ( 1.596 0.921 0.133) 1.847 2.208 ( 2.017 1.164 4.090) 4.707 2.249 ( -6.223 -3.593 -7.069) 10.079 3.150 ( 2.781 1.605 -3.248) 4.567 3.382 ( 0.508 0.293 -21.416) 21.424 3.494 ( 1.978 1.142 -20.936) 21.060 3.759 ( -0.157 -0.090 5.025) 5.028 3.841 ( 0.287 0.166 8.258) 8.265 4.216 ( 0.156 0.090 17.820) 17.821 4.339 ( 2.138 1.234 18.288) 18.454 4.770 ( -0.820 -0.473 2.184) 2.380 4.952 ( 0.409 0.236 2.808) 2.848 5.341 ( -0.723 -0.418 -9.297) 9.334 5.666 ( 4.632 2.674 -15.146) 16.063 5.838 ( -0.520 -0.300 -18.189) 18.199 6.542 ( -1.288 -0.744 10.240) 10.348 6.899 ( -0.101 -0.058 10.772) 10.772 6.972 ( 0.945 0.545 14.972) 15.012 7.317 ( -1.153 -0.666 -1.879) 2.303 7.806 ( -3.023 -1.746 30.746) 30.944 9.230 ( 0.111 0.064 -9.215) 9.216 10.206 ( -1.243 -0.717 -18.319) 18.376 11.117 ( -3.504 -2.023 -8.447) 9.366 ======================= Grid point 77 (15/50) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 0.000 0.000 0.735) 0.735 0.878 ( 0.000 0.000 3.671) 3.671 1.055 ( 0.000 0.000 -0.520) 0.520 1.214 ( 0.000 0.000 1.481) 1.481 1.295 ( 0.000 0.000 46.003) 46.003 1.466 ( 0.000 0.000 0.828) 0.828 1.875 ( 0.000 0.000 -4.954) 4.954 1.945 ( 0.000 0.000 -0.481) 0.481 2.124 ( 0.000 0.000 -4.277) 4.277 2.231 ( 0.000 0.000 4.384) 4.384 3.184 ( 0.000 0.000 -3.069) 3.069 3.388 ( 0.000 0.000 -21.495) 21.495 3.518 ( 0.000 0.000 -20.602) 20.602 3.757 ( 0.000 0.000 5.140) 5.140 3.844 ( 0.000 0.000 8.399) 8.399 4.218 ( 0.000 0.000 17.664) 17.664 4.366 ( 0.000 0.000 18.171) 18.171 4.760 ( 0.000 0.000 2.278) 2.278 4.956 ( 0.000 0.000 2.976) 2.976 5.332 ( 0.000 0.000 -9.152) 9.152 5.725 ( 0.000 0.000 -16.108) 16.108 5.830 ( 0.000 0.000 -18.333) 18.333 6.526 ( 0.000 0.000 10.563) 10.563 6.897 ( 0.000 0.000 10.670) 10.670 6.984 ( 0.000 0.000 15.554) 15.554 7.303 ( 0.000 0.000 -1.914) 1.914 7.773 ( 0.000 0.000 28.600) 28.600 9.232 ( 0.000 0.000 -9.278) 9.278 10.189 ( 0.000 0.000 -17.740) 17.740 11.075 ( 0.000 0.000 -8.720) 8.720 ======================= Grid point 83 (16/50) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( 7.651 13.251 2.644) 15.528 0.690 ( 1.742 3.017 12.470) 12.947 0.943 ( -0.500 -0.866 0.699) 1.220 1.054 ( 11.668 20.209 3.471) 23.592 1.379 ( -1.851 -3.206 30.548) 30.771 1.419 ( -0.477 -0.826 -0.146) 0.965 1.430 ( -0.401 -0.694 7.654) 7.696 1.884 ( 0.757 1.311 2.077) 2.570 2.116 ( 2.569 4.450 3.179) 6.042 2.348 ( -0.305 -0.528 -11.417) 11.433 3.050 ( 1.953 3.383 -3.305) 5.117 3.363 ( 0.575 0.996 -21.687) 21.717 3.413 ( 1.604 2.778 -21.745) 21.980 3.766 ( -0.059 -0.102 4.786) 4.787 3.823 ( 0.477 0.827 7.076) 7.140 4.212 ( 0.259 0.449 18.251) 18.258 4.260 ( 1.325 2.294 18.519) 18.707 4.804 ( -0.460 -0.797 2.012) 2.212 4.920 ( 0.943 1.634 1.471) 2.392 5.389 ( 0.306 0.529 -10.798) 10.815 5.481 ( 2.192 3.797 -11.288) 12.109 5.852 ( -0.227 -0.392 -18.051) 18.057 6.587 ( -0.926 -1.603 9.992) 10.162 6.905 ( 0.026 0.046 11.186) 11.186 6.934 ( 0.598 1.036 13.034) 13.089 7.359 ( -0.854 -1.479 -1.808) 2.487 8.007 ( -7.731 -13.391 40.747) 43.583 9.242 ( 0.991 1.717 -9.133) 9.346 10.215 ( 0.058 0.101 -20.652) 20.652 11.253 ( -3.020 -5.231 -7.679) 9.770 ======================= Grid point 84 (17/50) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 2.301 2.675 7.758) 8.523 0.865 ( 7.027 11.715 1.126) 13.707 0.922 ( -0.896 -0.678 0.649) 1.297 1.320 ( -1.171 -1.517 41.616) 41.660 1.358 ( -3.879 0.294 0.131) 3.893 1.447 ( 1.593 0.001 0.703) 1.741 1.472 ( 13.795 11.864 -0.525) 18.203 1.923 ( 1.009 2.661 0.733) 2.939 2.196 ( 1.864 3.024 3.806) 5.206 2.283 ( -3.291 -5.258 -8.141) 10.235 3.125 ( 2.539 2.985 -3.310) 5.130 3.385 ( 0.406 1.386 -21.421) 21.470 3.469 ( 2.000 1.524 -21.210) 21.358 3.764 ( -0.193 0.240 5.048) 5.058 3.833 ( 0.382 -0.154 7.913) 7.924 4.221 ( 0.015 0.889 17.961) 17.983 4.309 ( 2.064 1.097 18.280) 18.429 4.789 ( -0.851 0.363 2.193) 2.381 4.941 ( 0.569 -0.128 2.602) 2.667 5.387 ( -2.231 2.651 -10.339) 10.904 5.581 ( 5.787 0.997 -13.112) 14.367 5.842 ( -0.368 -0.469 -18.139) 18.148 6.552 ( -1.164 -1.500 10.048) 10.225 6.905 ( -0.255 0.428 11.168) 11.180 6.956 ( 1.050 0.279 14.226) 14.267 7.327 ( -1.066 -1.323 -1.866) 2.523 7.831 ( -3.386 -4.581 32.209) 32.709 9.286 ( -0.545 5.927 -9.581) 11.280 10.180 ( -0.556 -4.947 -18.458) 19.117 11.143 ( -3.296 -4.577 -8.119) 9.886 ======================= Grid point 85 (18/50) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 1.833 1.989 2.435) 3.639 0.889 ( -1.379 -0.855 1.669) 2.327 1.081 ( 4.165 10.433 0.198) 11.236 1.257 ( -6.077 -1.326 1.287) 6.352 1.293 ( -0.427 -0.902 45.844) 45.855 1.469 ( 0.547 0.361 0.149) 0.672 1.790 ( 10.422 5.340 -3.719) 12.287 1.960 ( 0.124 2.379 -0.474) 2.429 2.142 ( -4.777 -6.216 -4.735) 9.158 2.240 ( 0.223 1.664 4.258) 4.578 3.182 ( 1.056 1.480 -3.106) 3.598 3.400 ( -0.392 1.540 -21.417) 21.476 3.505 ( 1.203 -0.180 -20.738) 20.773 3.764 ( -0.351 0.621 5.309) 5.357 3.835 ( 0.456 -0.745 8.031) 8.078 4.228 ( -0.448 1.148 17.706) 17.748 4.344 ( 1.616 -0.864 17.997) 18.090 4.783 ( -1.163 1.842 2.459) 3.286 4.942 ( 0.620 -1.219 2.969) 3.269 5.375 ( -2.498 3.560 -9.771) 10.695 5.671 ( 4.386 -2.072 -14.813) 15.588 5.831 ( -0.304 -0.360 -18.293) 18.299 6.524 ( -0.415 -0.908 10.466) 10.514 6.905 ( -0.406 0.680 11.151) 11.179 6.972 ( 0.855 -0.598 15.018) 15.054 7.303 ( -0.384 -0.709 -1.925) 2.087 7.769 ( -0.587 -1.695 28.209) 28.266 9.329 ( -3.990 9.598 -9.979) 14.409 10.125 ( 2.230 -7.502 -17.230) 18.925 11.067 ( -0.837 -2.700 -8.511) 8.968 ======================= Grid point 92 (19/50) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 1.599 2.769 3.434) 4.692 0.898 ( -0.723 -1.252 0.364) 1.491 1.096 ( 5.649 9.785 1.004) 11.343 1.290 ( -0.701 -1.214 46.474) 46.495 1.351 ( -0.773 -1.339 0.476) 1.618 1.440 ( 0.290 0.502 -1.082) 1.227 1.709 ( 5.874 10.174 -2.654) 12.044 1.974 ( 1.182 2.047 -0.173) 2.370 2.152 ( -4.140 -7.171 -5.254) 9.807 2.247 ( 1.074 1.861 4.371) 4.871 3.180 ( 1.279 2.215 -3.136) 4.046 3.417 ( 0.972 1.683 -21.309) 21.398 3.488 ( 0.159 0.275 -20.912) 20.914 3.773 ( 0.357 0.619 5.551) 5.597 3.824 ( -0.384 -0.665 7.594) 7.633 4.244 ( 0.700 1.212 17.758) 17.813 4.317 ( -0.117 -0.203 17.869) 17.871 4.810 ( 0.921 1.595 2.578) 3.168 4.925 ( -0.747 -1.293 2.967) 3.322 5.444 ( 1.398 2.421 -11.082) 11.429 5.591 ( 0.177 0.307 -12.815) 12.820 5.832 ( -0.282 -0.489 -18.268) 18.277 6.523 ( -0.700 -1.212 10.370) 10.464 6.916 ( 0.338 0.585 11.822) 11.841 6.956 ( -0.116 -0.201 14.283) 14.285 7.302 ( -0.568 -0.984 -1.934) 2.244 7.765 ( -1.186 -2.054 27.855) 27.956 9.447 ( 5.332 9.236 -10.927) 15.269 10.039 ( -4.846 -8.393 -16.490) 19.127 11.059 ( -1.910 -3.308 -8.316) 9.151 ======================= Grid point 93 (20/50) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( -0.624 1.081 0.594) 1.382 0.875 ( 0.289 -0.500 1.017) 1.169 1.216 ( -0.283 0.491 2.472) 2.536 1.277 ( 0.161 -0.280 48.097) 48.098 1.318 ( -4.661 8.073 -0.804) 9.356 1.454 ( 1.469 -2.545 -1.109) 3.141 1.834 ( 0.205 -0.355 -4.714) 4.731 2.003 ( -0.720 1.246 -1.202) 1.875 2.045 ( 1.346 -2.332 -2.215) 3.486 2.266 ( -0.446 0.773 4.667) 4.751 3.204 ( -0.332 0.574 -3.019) 3.091 3.439 ( -1.175 2.034 -21.232) 21.362 3.487 ( 0.850 -1.472 -20.853) 20.922 3.783 ( -0.642 1.112 5.967) 6.103 3.814 ( 0.693 -1.201 7.159) 7.292 4.260 ( -1.059 1.834 17.638) 17.764 4.311 ( 1.157 -2.004 17.677) 17.828 4.834 ( -1.620 2.806 2.849) 4.315 4.904 ( 1.344 -2.327 3.025) 4.046 5.469 ( -3.005 5.204 -11.044) 12.573 5.596 ( 2.776 -4.808 -13.056) 14.188 5.826 ( 0.068 -0.117 -18.341) 18.342 6.510 ( 0.244 -0.423 10.609) 10.621 6.924 ( -0.619 1.071 12.317) 12.379 6.952 ( 0.651 -1.127 14.036) 14.096 7.292 ( 0.174 -0.302 -1.970) 2.001 7.745 ( 0.363 -0.628 26.422) 26.432 9.577 ( -7.661 13.268 -12.044) 19.489 9.918 ( 6.855 -11.873 -15.186) 20.459 11.024 ( 0.718 -1.243 -8.421) 8.543 ======================= Grid point 146 (21/50) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( 0.000 0.000 15.380) 15.380 0.458 ( -0.000 0.000 15.380) 15.380 0.995 ( 0.000 0.000 2.028) 2.028 1.036 ( 0.000 -0.000 6.430) 6.430 1.375 ( 0.000 -0.000 -3.188) 3.188 1.375 ( -0.000 0.000 -3.188) 3.188 1.970 ( 0.000 0.000 1.368) 1.368 1.970 ( 0.000 0.000 1.368) 1.368 2.080 ( -0.000 0.000 9.956) 9.956 2.549 ( 0.000 -0.000 41.410) 41.410 2.879 ( -0.000 -0.000 -6.111) 6.111 2.899 ( 0.000 0.000 -21.139) 21.139 2.899 ( -0.000 0.000 -21.139) 21.139 3.910 ( -0.000 0.000 9.144) 9.144 3.910 ( 0.000 0.000 9.144) 9.144 4.536 ( 0.000 0.000 13.777) 13.777 4.536 ( -0.000 0.000 13.777) 13.777 4.873 ( -0.000 0.000 2.261) 2.261 4.873 ( 0.000 0.000 2.261) 2.261 5.120 ( 0.000 0.000 -15.410) 15.410 5.120 ( 0.000 0.000 -15.410) 15.410 5.427 ( 0.000 -0.000 -24.311) 24.311 6.829 ( 0.000 -0.000 9.302) 9.302 7.215 ( 0.000 -0.000 18.456) 18.456 7.215 ( 0.000 0.000 18.456) 18.456 7.340 ( 0.000 -0.000 -3.419) 3.419 8.963 ( 0.000 0.000 -16.363) 16.363 8.963 ( 0.000 0.000 -16.363) 16.363 9.942 ( 0.000 0.000 10.527) 10.527 11.166 ( 0.000 -0.000 -13.066) 13.066 ======================= Grid point 147 (22/50) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 7.569 4.370 12.018) 14.860 0.682 ( 13.225 7.635 7.560) 17.040 0.982 ( -1.065 -0.615 1.532) 1.965 1.026 ( 1.452 0.838 7.085) 7.281 1.374 ( -0.175 -0.101 -2.835) 2.842 1.396 ( 1.712 0.988 -2.235) 2.983 1.940 ( -1.384 -0.799 2.825) 3.246 2.007 ( 2.709 1.564 3.462) 4.666 2.148 ( 4.502 2.599 8.231) 9.735 2.503 ( -3.373 -1.948 38.838) 39.033 2.880 ( 0.527 0.304 -14.388) 14.401 2.929 ( 2.465 1.423 -21.049) 21.241 2.935 ( 2.500 1.443 -12.781) 13.103 3.909 ( -0.067 -0.039 9.171) 9.172 3.951 ( 2.769 1.599 9.184) 9.724 4.535 ( -0.041 -0.024 13.625) 13.625 4.557 ( 1.737 1.003 13.715) 13.861 4.863 ( -0.786 -0.454 2.139) 2.324 4.913 ( 2.954 1.706 1.875) 3.893 5.117 ( -0.215 -0.124 -15.006) 15.008 5.150 ( 2.552 1.473 -15.507) 15.784 5.424 ( -0.240 -0.138 -24.230) 24.231 6.813 ( -1.278 -0.738 9.321) 9.437 7.212 ( -0.257 -0.149 18.389) 18.392 7.238 ( 1.814 1.047 18.852) 18.968 7.328 ( -1.040 -0.600 -3.413) 3.618 8.857 ( -7.984 -4.609 2.939) 9.676 8.963 ( -0.031 -0.018 -16.456) 16.456 9.875 ( -4.418 -2.551 -1.323) 5.270 11.115 ( -4.172 -2.409 -13.492) 14.326 ======================= Grid point 148 (23/50) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 9.210 5.317 7.457) 12.988 0.827 ( 0.787 0.455 3.401) 3.520 0.952 ( -1.400 -0.808 0.690) 1.757 1.248 ( 15.270 8.816 3.602) 17.997 1.358 ( -1.423 -0.822 -1.692) 2.359 1.441 ( 1.932 1.115 -0.599) 2.310 1.925 ( 0.088 0.051 2.474) 2.476 2.069 ( 2.189 1.264 5.998) 6.509 2.253 ( 4.107 2.371 7.576) 8.938 2.417 ( -3.811 -2.200 36.880) 37.141 2.906 ( 1.564 0.903 -18.297) 18.386 3.002 ( 3.478 2.008 -20.688) 21.075 3.002 ( 3.133 1.809 -8.477) 9.216 3.907 ( -0.068 -0.039 9.246) 9.247 4.009 ( 2.047 1.182 10.050) 10.324 4.533 ( -0.144 -0.083 13.166) 13.167 4.609 ( 2.573 1.486 13.460) 13.784 4.841 ( -0.971 -0.561 2.148) 2.423 4.981 ( 2.504 1.446 2.351) 3.726 5.109 ( -0.460 -0.266 -14.239) 14.249 5.229 ( 4.013 2.317 -16.489) 17.128 5.416 ( -0.408 -0.235 -23.990) 23.995 6.777 ( -1.641 -0.947 9.347) 9.537 7.205 ( -0.364 -0.210 18.223) 18.228 7.285 ( 0.871 0.503 11.877) 11.919 7.302 ( 0.058 0.033 4.557) 4.557 8.662 ( -7.721 -4.458 26.845) 28.287 8.962 ( -0.040 -0.023 -16.682) 16.682 9.782 ( -3.323 -1.919 -18.784) 19.172 10.992 ( -5.894 -3.403 -14.559) 16.072 ======================= Grid point 149 (24/50) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 0.394 0.227 1.843) 1.898 0.921 ( -1.169 -0.675 0.329) 1.390 0.959 ( 7.522 4.343 4.195) 9.646 1.304 ( -3.071 -1.773 0.087) 3.547 1.474 ( 1.134 0.654 0.836) 1.553 1.584 ( 12.021 6.941 -2.070) 14.035 1.936 ( 0.622 0.359 1.406) 1.578 2.092 ( -0.446 -0.258 2.749) 2.797 2.327 ( 2.180 1.259 7.162) 7.591 2.337 ( -2.694 -1.556 43.073) 43.185 2.943 ( 1.411 0.815 -19.710) 19.777 3.067 ( 2.212 1.277 -6.328) 6.824 3.074 ( 2.453 1.416 -20.138) 20.336 3.906 ( -0.019 -0.011 9.338) 9.338 4.043 ( 0.893 0.515 11.078) 11.126 4.529 ( -0.202 -0.117 12.524) 12.526 4.665 ( 2.009 1.160 13.127) 13.331 4.823 ( -0.548 -0.317 2.607) 2.682 5.020 ( 0.921 0.532 3.352) 3.517 5.098 ( -0.448 -0.259 -13.736) 13.746 5.319 ( 3.376 1.949 -18.104) 18.519 5.405 ( -0.612 -0.353 -23.584) 23.595 6.744 ( -1.102 -0.636 9.389) 9.475 7.197 ( -0.257 -0.148 18.050) 18.053 7.260 ( -1.171 -0.676 -2.881) 3.182 7.345 ( 1.744 1.007 20.326) 20.426 8.526 ( -3.914 -2.260 36.057) 36.339 8.961 ( -0.026 -0.015 -16.909) 16.909 9.722 ( -1.885 -1.088 -27.014) 27.102 10.869 ( -4.132 -2.385 -15.720) 16.428 ======================= Grid point 150 (25/50) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 0.000 0.000 0.966) 0.966 0.905 ( 0.000 0.000 0.434) 0.434 1.067 ( 0.000 0.000 2.273) 2.273 1.249 ( 0.000 0.000 1.634) 1.634 1.486 ( 0.000 0.000 1.106) 1.106 1.746 ( 0.000 0.000 -5.789) 5.789 1.945 ( 0.000 0.000 0.891) 0.891 2.069 ( 0.000 0.000 0.206) 0.206 2.306 ( 0.000 0.000 48.900) 48.900 2.352 ( 0.000 0.000 6.945) 6.945 2.961 ( 0.000 0.000 -19.940) 19.940 3.095 ( 0.000 0.000 -5.689) 5.689 3.104 ( 0.000 0.000 -19.861) 19.861 3.906 ( 0.000 0.000 9.382) 9.382 4.053 ( 0.000 0.000 11.488) 11.488 4.526 ( 0.000 0.000 12.188) 12.188 4.690 ( 0.000 0.000 12.990) 12.990 4.816 ( 0.000 0.000 2.946) 2.946 5.030 ( 0.000 0.000 3.708) 3.708 5.092 ( 0.000 0.000 -13.608) 13.608 5.369 ( 0.000 0.000 -17.531) 17.531 5.389 ( 0.000 0.000 -24.700) 24.700 6.731 ( 0.000 0.000 9.421) 9.421 7.194 ( 0.000 0.000 17.977) 17.977 7.246 ( 0.000 0.000 -3.059) 3.059 7.366 ( 0.000 0.000 20.923) 20.923 8.481 ( 0.000 0.000 37.996) 37.996 8.961 ( 0.000 0.000 -17.004) 17.004 9.699 ( 0.000 0.000 -29.051) 29.051 10.819 ( 0.000 0.000 -16.238) 16.238 ======================= Grid point 156 (26/50) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( 5.852 10.135 8.335) 14.368 0.816 ( 1.486 2.574 3.787) 4.814 0.961 ( -0.761 -1.317 0.923) 1.779 1.148 ( 7.394 12.807 5.103) 15.644 1.384 ( 0.420 0.728 -2.380) 2.524 1.412 ( 0.348 0.603 -0.630) 0.940 1.933 ( 0.185 0.321 2.789) 2.814 2.048 ( 1.223 2.119 5.440) 5.965 2.228 ( 2.693 4.664 7.708) 9.403 2.440 ( -2.250 -3.897 37.012) 37.284 2.897 ( 0.841 1.457 -17.511) 17.592 2.978 ( 1.860 3.222 -20.765) 21.095 2.984 ( 1.826 3.162 -9.512) 10.189 3.910 ( 0.052 0.090 9.255) 9.255 3.994 ( 1.237 2.142 9.720) 10.030 4.536 ( 0.062 0.108 13.322) 13.323 4.590 ( 1.224 2.120 13.516) 13.736 4.852 ( -0.344 -0.596 2.300) 2.401 4.961 ( 1.498 2.595 1.721) 3.456 5.121 ( 0.231 0.399 -14.508) 14.516 5.196 ( 1.758 3.044 -15.804) 16.191 5.418 ( -0.228 -0.395 -24.086) 24.090 6.787 ( -0.971 -1.682 9.343) 9.542 7.210 ( -0.026 -0.045 18.247) 18.247 7.272 ( 1.213 2.102 19.548) 19.698 7.306 ( -0.865 -1.498 -3.380) 3.796 8.705 ( -5.156 -8.930 21.775) 24.093 8.975 ( 0.709 1.229 -16.788) 16.848 9.800 ( -2.482 -4.298 -14.584) 15.405 11.027 ( -3.392 -5.874 -14.214) 15.750 ======================= Grid point 157 (27/50) ======================= q-point: ( 0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 0.249 0.340 2.387) 2.423 0.915 ( 3.398 5.352 2.955) 6.994 0.942 ( 1.364 3.724 2.377) 4.623 1.353 ( -2.624 1.346 -0.715) 3.034 1.438 ( 3.721 -1.166 -0.112) 3.902 1.462 ( 9.209 10.182 0.409) 13.734 1.948 ( -0.071 1.928 1.991) 2.772 2.079 ( 0.929 -0.499 4.097) 4.231 2.314 ( 2.149 3.409 7.544) 8.553 2.362 ( -2.436 -2.874 40.324) 40.499 2.935 ( 1.267 1.997 -19.486) 19.629 3.044 ( 2.201 2.002 -18.338) 18.578 3.050 ( 2.201 2.527 -9.035) 9.636 3.913 ( -0.100 0.616 9.414) 9.435 4.026 ( 1.049 0.223 10.633) 10.687 4.538 ( -0.297 0.572 12.776) 12.792 4.633 ( 1.881 0.586 12.954) 13.103 4.843 ( -0.655 0.963 2.817) 3.048 5.002 ( 1.251 0.432 2.418) 2.756 5.126 ( -1.023 1.883 -13.880) 14.044 5.268 ( 3.602 1.342 -16.792) 17.227 5.408 ( -0.395 -0.579 -23.891) 23.902 6.753 ( -1.045 -1.395 9.382) 9.543 7.210 ( -0.434 0.751 18.108) 18.129 7.272 ( -1.207 -1.183 -2.750) 3.228 7.316 ( 1.954 0.612 19.910) 20.015 8.547 ( -3.747 -6.000 33.311) 34.054 9.008 ( -0.459 4.641 -17.348) 17.964 9.715 ( -1.752 -4.851 -24.074) 24.620 10.903 ( -3.897 -5.025 -15.268) 16.539 ======================= Grid point 158 (28/50) ======================= q-point: ( 0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 0.266 0.740 1.121) 1.369 0.905 ( -0.508 -0.842 0.336) 1.039 1.102 ( 2.367 9.270 2.342) 9.850 1.283 ( -4.510 -0.414 1.412) 4.744 1.471 ( 1.621 -0.909 0.261) 1.877 1.693 ( 6.638 3.203 -4.641) 8.710 1.961 ( -0.648 1.832 1.185) 2.276 2.064 ( -0.481 -2.154 0.690) 2.312 2.311 ( -0.984 -0.881 47.708) 47.726 2.363 ( 0.207 2.147 7.395) 7.704 2.970 ( 0.161 1.843 -20.113) 20.198 3.085 ( 1.250 0.046 -16.415) 16.462 3.098 ( 0.906 1.100 -9.390) 9.497 3.917 ( -0.466 1.104 9.550) 9.624 4.037 ( 0.910 -1.148 11.220) 11.315 4.537 ( -0.622 0.995 12.252) 12.308 4.660 ( 1.705 -1.575 12.271) 12.488 4.848 ( -1.165 2.616 3.617) 4.613 5.014 ( 0.811 -1.080 3.144) 3.422 5.125 ( -1.711 2.777 -13.467) 13.857 5.333 ( 3.069 -0.769 -17.410) 17.695 5.393 ( -0.548 -0.691 -24.183) 24.199 6.729 ( -0.293 -0.799 9.438) 9.476 7.210 ( -0.810 1.445 18.230) 18.305 7.246 ( -0.481 -0.649 -3.045) 3.150 7.345 ( 1.520 -1.001 20.682) 20.762 8.464 ( -0.502 -3.268 36.797) 36.946 9.042 ( -3.196 7.725 -17.612) 19.496 9.653 ( 1.258 -5.879 -27.641) 28.287 10.815 ( -1.215 -2.747 -16.074) 16.353 ======================= Grid point 165 (29/50) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 0.565 0.979 1.272) 1.702 0.905 ( -0.682 -1.182 0.237) 1.385 1.132 ( 5.400 9.353 2.766) 11.148 1.376 ( -1.074 -1.860 1.981) 2.922 1.406 ( 0.387 0.670 -1.877) 2.030 1.640 ( 3.813 6.604 -3.463) 8.375 1.984 ( 0.780 1.352 1.659) 2.278 2.051 ( -1.083 -1.876 0.908) 2.349 2.316 ( -0.861 -1.491 46.734) 46.766 2.375 ( 1.343 2.326 7.868) 8.314 2.981 ( 1.399 2.423 -20.216) 20.408 3.069 ( 0.227 0.393 -20.005) 20.010 3.096 ( 1.044 1.809 -6.145) 6.490 3.932 ( 0.681 1.179 9.787) 9.882 4.017 ( -0.538 -0.932 10.887) 10.940 4.554 ( 0.537 0.930 12.321) 12.368 4.629 ( -0.421 -0.730 12.083) 12.112 4.878 ( 1.275 2.208 3.794) 4.571 4.996 ( -0.521 -0.902 3.024) 3.198 5.172 ( 1.259 2.181 -14.148) 14.370 5.284 ( 0.244 0.423 -16.319) 16.326 5.394 ( -0.436 -0.755 -24.307) 24.323 6.727 ( -0.588 -1.019 9.454) 9.527 7.231 ( 0.638 1.105 15.997) 16.048 7.250 ( -0.461 -0.798 -0.674) 1.142 7.317 ( -0.221 -0.383 20.572) 20.577 8.450 ( -1.961 -3.397 36.139) 36.351 9.133 ( 4.164 7.212 -19.371) 21.085 9.593 ( -3.974 -6.882 -25.621) 26.825 10.811 ( -2.102 -3.641 -15.916) 16.462 ======================= Grid point 166 (30/50) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( -0.519 0.899 0.678) 1.239 0.888 ( 0.477 -0.826 0.393) 1.032 1.279 ( -0.753 1.305 3.402) 3.720 1.295 ( -4.226 7.319 -0.179) 8.454 1.430 ( 2.069 -3.584 -0.871) 4.229 1.708 ( 0.474 -0.820 -6.262) 6.333 1.997 ( -0.855 1.481 1.414) 2.219 2.028 ( 0.726 -1.257 1.343) 1.977 2.302 ( 0.085 -0.146 49.057) 49.057 2.399 ( -0.626 1.084 8.071) 8.168 3.013 ( -1.294 2.242 -20.378) 20.542 3.067 ( 0.927 -1.605 -19.914) 20.000 3.115 ( -0.279 0.483 -5.856) 5.882 3.949 ( -1.082 1.873 10.062) 10.292 4.002 ( 1.170 -2.026 10.823) 11.073 4.567 ( -1.011 1.751 12.044) 12.212 4.618 ( 1.262 -2.185 11.850) 12.116 4.909 ( -1.743 3.018 4.029) 5.327 4.980 ( 1.271 -2.201 3.575) 4.387 5.196 ( -2.231 3.864 -14.347) 15.025 5.288 ( 1.871 -3.241 -15.771) 16.209 5.385 ( 0.088 -0.152 -24.914) 24.914 6.716 ( 0.214 -0.371 9.498) 9.508 7.236 ( 0.149 -0.258 -3.331) 3.344 7.251 ( -1.314 2.277 19.181) 19.360 7.310 ( 1.276 -2.211 20.302) 20.462 8.416 ( 0.742 -1.285 36.780) 36.810 9.235 ( -5.859 10.148 -20.750) 23.830 9.495 ( 5.178 -8.969 -25.343) 27.377 10.772 ( 0.707 -1.225 -16.190) 16.252 ======================= Grid point 219 (31/50) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( 0.000 0.000 16.355) 16.355 0.789 ( 0.000 -0.000 16.355) 16.355 1.041 ( 0.000 0.000 2.337) 2.337 1.096 ( 0.000 -0.000 0.583) 0.583 1.278 ( 0.000 0.000 -6.682) 6.682 1.278 ( 0.000 -0.000 -6.682) 6.682 2.031 ( 0.000 0.000 5.086) 5.086 2.031 ( 0.000 0.000 5.086) 5.086 2.301 ( 0.000 0.000 11.348) 11.348 2.498 ( 0.000 0.000 -17.811) 17.811 2.498 ( 0.000 0.000 -17.811) 17.811 2.727 ( 0.000 -0.000 -8.766) 8.766 3.406 ( 0.000 0.000 41.354) 41.354 4.138 ( 0.000 0.000 13.162) 13.162 4.138 ( 0.000 0.000 13.162) 13.162 4.734 ( 0.000 -0.000 -1.527) 1.527 4.734 ( 0.000 -0.000 -1.527) 1.527 4.810 ( -0.000 -0.000 -7.278) 7.278 4.810 ( 0.000 -0.000 -7.278) 7.278 4.873 ( 0.000 -0.000 -30.162) 30.162 4.904 ( 0.000 0.000 0.510) 0.510 4.904 ( 0.000 0.000 0.510) 0.510 7.001 ( 0.000 -0.000 7.642) 7.642 7.255 ( 0.000 0.000 -4.914) 4.914 7.636 ( -0.000 -0.000 22.482) 22.482 7.636 ( 0.000 -0.000 22.482) 22.482 8.573 ( 0.000 0.000 -21.484) 21.484 8.573 ( 0.000 0.000 -21.484) 21.484 10.199 ( 0.000 -0.000 14.532) 14.532 10.862 ( 0.000 -0.000 -16.354) 16.354 ======================= Grid point 220 (32/50) ======================= q-point: ( 0.12 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 4.064 2.346 14.685) 15.416 0.873 ( 4.121 2.379 9.813) 10.906 1.011 ( -2.125 -1.227 1.114) 2.695 1.121 ( 4.235 2.445 3.503) 6.016 1.287 ( 0.644 0.372 -6.096) 6.141 1.330 ( 3.843 2.219 -4.447) 6.282 2.018 ( -0.793 -0.458 5.594) 5.669 2.058 ( 2.057 1.188 4.490) 5.080 2.346 ( 3.228 1.864 10.313) 10.966 2.501 ( 0.550 0.318 -17.443) 17.455 2.528 ( 2.488 1.437 -17.943) 18.171 2.763 ( 2.887 1.667 -8.706) 9.322 3.366 ( -2.854 -1.648 42.089) 42.218 4.137 ( -0.087 -0.050 13.106) 13.106 4.176 ( 2.704 1.561 12.870) 13.244 4.724 ( -0.854 -0.493 -2.694) 2.869 4.742 ( 0.734 0.424 -1.747) 1.941 4.804 ( -0.192 -0.111 -19.279) 19.281 4.810 ( 0.024 0.014 -5.175) 5.175 4.905 ( 0.014 0.008 -0.286) 0.286 4.911 ( 2.783 1.607 -16.992) 17.293 4.950 ( 3.423 1.976 -0.493) 3.983 6.986 ( -1.175 -0.678 7.734) 7.852 7.243 ( -1.058 -0.611 -4.914) 5.064 7.632 ( -0.320 -0.185 22.474) 22.477 7.667 ( 2.502 1.444 22.936) 23.118 8.571 ( -0.182 -0.105 -21.566) 21.567 8.622 ( 4.016 2.319 -20.486) 21.004 10.068 ( -10.503 -6.064 16.033) 20.103 10.797 ( -5.271 -3.043 -17.304) 18.343 ======================= Grid point 221 (33/50) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( -1.099 -0.635 3.064) 3.317 0.957 ( 5.671 3.274 11.072) 12.864 0.959 ( -2.096 -1.210 -0.072) 2.421 1.299 ( 0.228 0.132 -4.369) 4.377 1.325 ( 11.040 6.374 3.730) 13.282 1.424 ( 3.758 2.169 -1.189) 4.499 2.004 ( -0.359 -0.207 5.856) 5.871 2.109 ( 2.038 1.177 4.393) 4.984 2.407 ( 1.422 0.821 2.242) 2.779 2.546 ( 3.433 1.982 -10.304) 11.040 2.604 ( 3.734 2.156 -18.107) 18.613 2.845 ( 3.836 2.215 -8.367) 9.467 3.303 ( -2.180 -1.259 43.376) 43.449 4.135 ( -0.098 -0.056 12.962) 12.962 4.240 ( 2.529 1.460 12.638) 12.971 4.698 ( -1.307 -0.754 -3.919) 4.200 4.767 ( 1.272 0.734 -3.803) 4.076 4.806 ( 0.314 0.181 -26.904) 26.907 4.815 ( 0.470 0.272 -2.632) 2.688 4.901 ( -0.412 -0.238 -1.256) 1.343 4.988 ( 3.611 2.085 -7.450) 8.537 5.034 ( 3.333 1.924 -0.367) 3.866 6.953 ( -1.584 -0.915 7.862) 8.072 7.211 ( -1.556 -0.898 -4.891) 5.211 7.623 ( -0.457 -0.264 22.453) 22.459 7.740 ( 3.525 2.035 24.109) 24.450 8.566 ( -0.257 -0.148 -21.767) 21.769 8.746 ( 6.450 3.724 -17.821) 19.315 9.767 ( -14.346 -8.283 17.509) 24.104 10.642 ( -7.478 -4.317 -19.570) 21.390 ======================= Grid point 222 (34/50) ======================= q-point: ( 0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( -0.586 -0.338 1.675) 1.807 0.920 ( -1.263 -0.729 -0.475) 1.534 1.082 ( 4.736 2.734 7.320) 9.137 1.291 ( -1.008 -0.582 -1.783) 2.129 1.491 ( 1.921 1.109 0.963) 2.418 1.549 ( 7.275 4.200 -1.648) 8.560 2.001 ( 0.020 0.012 5.538) 5.538 2.144 ( 0.965 0.557 6.395) 6.491 2.421 ( 0.201 0.116 -4.888) 4.893 2.629 ( 3.072 1.774 -3.737) 5.153 2.684 ( 2.778 1.604 -18.008) 18.291 2.924 ( 2.647 1.528 -7.956) 8.523 3.269 ( -0.813 -0.469 44.196) 44.206 4.133 ( -0.043 -0.025 12.800) 12.800 4.286 ( 1.373 0.793 12.822) 12.920 4.669 ( -0.979 -0.565 -3.976) 4.133 4.794 ( 0.974 0.562 -15.078) 15.120 4.814 ( 0.361 0.209 -19.353) 19.357 4.832 ( 0.950 0.549 -2.243) 2.497 4.885 ( -0.932 -0.538 -1.226) 1.631 5.064 ( 2.603 1.503 -4.310) 5.254 5.092 ( 1.554 0.897 0.211) 1.807 6.920 ( -1.093 -0.631 7.891) 7.992 7.178 ( -1.158 -0.669 -4.832) 5.013 7.613 ( -0.326 -0.188 22.430) 22.433 7.814 ( 2.521 1.455 25.390) 25.557 8.561 ( -0.182 -0.105 -21.972) 21.973 8.913 ( 7.852 4.533 -16.455) 18.788 9.445 ( -12.816 -7.399 18.590) 23.761 10.486 ( -5.310 -3.066 -21.862) 22.706 ======================= Grid point 223 (35/50) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( 0.000 0.000 1.171) 1.171 0.904 ( 0.000 0.000 -0.456) 0.456 1.148 ( 0.000 0.000 5.130) 5.130 1.269 ( 0.000 0.000 0.078) 0.078 1.513 ( 0.000 0.000 1.659) 1.659 1.636 ( 0.000 0.000 -4.670) 4.670 2.002 ( 0.000 0.000 5.303) 5.303 2.155 ( 0.000 0.000 8.146) 8.146 2.423 ( 0.000 0.000 -6.393) 6.393 2.667 ( 0.000 0.000 -2.403) 2.403 2.718 ( 0.000 0.000 -17.887) 17.887 2.956 ( 0.000 0.000 -7.784) 7.784 3.261 ( 0.000 0.000 44.434) 44.434 4.133 ( 0.000 0.000 12.725) 12.725 4.302 ( 0.000 0.000 12.979) 12.979 4.657 ( 0.000 0.000 -3.834) 3.834 4.806 ( 0.000 0.000 -30.952) 30.952 4.819 ( 0.000 0.000 -4.397) 4.397 4.852 ( -0.000 -0.000 -4.963) 4.963 4.865 ( 0.000 0.000 1.508) 1.508 5.098 ( -0.000 -0.000 -4.836) 4.836 5.106 ( 0.000 0.000 1.628) 1.628 6.907 ( 0.000 0.000 7.881) 7.881 7.163 ( 0.000 0.000 -4.796) 4.796 7.609 ( 0.000 0.000 22.419) 22.419 7.845 ( 0.000 0.000 25.961) 25.961 8.558 ( 0.000 0.000 -22.058) 22.058 9.063 ( 0.000 0.000 -32.381) 32.381 9.236 ( -0.000 -0.000 35.217) 35.217 10.421 ( 0.000 0.000 -22.842) 22.842 ======================= Grid point 229 (36/50) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( -0.352 -0.609 3.942) 4.004 0.927 ( 3.133 5.427 11.051) 12.704 0.977 ( -0.790 -1.368 1.065) 1.905 1.245 ( 5.026 8.705 3.772) 10.737 1.315 ( 1.620 2.807 -4.222) 5.323 1.389 ( 1.828 3.166 -1.721) 4.040 2.016 ( 0.140 0.243 5.958) 5.965 2.088 ( 0.920 1.593 4.141) 4.531 2.407 ( 2.088 3.617 8.401) 9.382 2.510 ( 0.585 1.013 -17.999) 18.037 2.587 ( 2.291 3.967 -16.329) 16.959 2.822 ( 2.194 3.800 -8.487) 9.554 3.318 ( -1.462 -2.533 43.050) 43.149 4.138 ( 0.068 0.117 13.037) 13.038 4.221 ( 1.415 2.451 12.613) 12.927 4.712 ( -0.446 -0.773 -3.054) 3.182 4.752 ( 0.386 0.669 -2.851) 2.954 4.798 ( -0.043 -0.075 -24.054) 24.054 4.821 ( 0.462 0.801 -5.417) 5.495 4.903 ( 0.113 0.196 -1.562) 1.578 4.969 ( 1.875 3.247 -9.801) 10.494 5.008 ( 1.973 3.417 0.319) 3.958 6.962 ( -0.921 -1.595 7.841) 8.054 7.220 ( -0.874 -1.514 -4.903) 5.205 7.630 ( -0.016 -0.027 22.499) 22.499 7.714 ( 1.719 2.978 23.682) 23.930 8.577 ( 0.399 0.691 -21.852) 21.867 8.699 ( 2.958 5.124 -18.484) 19.408 9.855 ( -8.082 -13.999 17.325) 23.695 10.687 ( -4.260 -7.378 -18.893) 20.725 ======================= Grid point 230 (37/50) ======================= q-point: ( 0.25 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( -0.632 -0.711 2.022) 2.235 0.930 ( -1.095 -1.426 -0.295) 1.822 1.068 ( 3.474 7.030 8.120) 11.288 1.319 ( -0.782 2.021 -2.937) 3.650 1.447 ( 3.104 0.096 0.776) 3.200 1.470 ( 6.602 6.515 0.095) 9.276 2.022 ( -0.744 1.874 5.938) 6.271 2.119 ( 1.735 -0.100 5.350) 5.625 2.456 ( -1.132 3.924 -0.121) 4.086 2.565 ( 4.738 0.490 -11.648) 12.584 2.665 ( 2.082 2.964 -14.742) 15.180 2.900 ( 2.491 2.871 -8.076) 8.925 3.278 ( -0.931 -0.985 43.908) 43.929 4.141 ( -0.164 0.754 12.912) 12.935 4.262 ( 1.507 0.512 12.629) 12.729 4.692 ( -1.372 0.153 -3.353) 3.626 4.770 ( 1.441 -0.418 -3.305) 3.630 4.801 ( 0.337 -0.012 -27.383) 27.385 4.840 ( 0.338 1.689 -5.682) 5.938 4.905 ( -0.563 0.728 -1.724) 1.954 5.033 ( 2.329 1.942 -5.294) 6.101 5.069 ( 1.921 1.393 0.764) 2.493 6.929 ( -1.034 -1.337 7.914) 8.092 7.188 ( -1.074 -1.318 -4.862) 5.151 7.631 ( -0.571 1.065 22.576) 22.608 7.775 ( 2.615 1.078 24.647) 24.809 8.595 ( -0.723 3.261 -22.251) 22.500 8.822 ( 6.156 3.564 -15.961) 17.474 9.554 ( -10.431 -12.141 17.909) 24.019 10.531 ( -4.998 -6.193 -21.109) 22.559 ======================= Grid point 231 (38/50) ======================= q-point: ( 0.38 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( -0.171 0.162 1.154) 1.178 0.904 ( -0.441 -0.737 -0.394) 0.945 1.180 ( 0.882 6.568 4.848) 8.211 1.301 ( -2.755 1.455 -0.077) 3.117 1.486 ( 2.196 -1.545 1.366) 3.013 1.601 ( 3.611 0.689 -4.169) 5.558 2.026 ( -1.198 2.222 5.767) 6.295 2.141 ( 1.137 -0.713 7.685) 7.801 2.464 ( -2.103 3.914 -5.091) 6.757 2.646 ( 3.074 0.322 -5.144) 6.001 2.705 ( 0.798 -0.097 -16.332) 16.351 2.953 ( 1.009 1.128 -7.672) 7.820 3.264 ( -0.301 -0.049 44.156) 44.157 4.146 ( -0.588 1.306 12.774) 12.854 4.282 ( 1.234 -1.204 12.827) 12.943 4.674 ( -1.162 0.990 -3.267) 3.606 4.787 ( 1.537 -1.603 -2.675) 3.476 4.806 ( 0.118 0.083 -30.315) 30.315 4.863 ( -0.054 1.946 -5.470) 5.806 4.897 ( -1.458 1.453 -1.740) 2.695 5.080 ( 1.680 0.065 -3.434) 3.823 5.097 ( 0.749 -0.356 1.244) 1.495 6.906 ( -0.319 -0.737 7.920) 7.961 7.163 ( -0.394 -0.687 -4.814) 4.879 7.631 ( -1.109 1.971 22.642) 22.755 7.816 ( 2.080 -1.365 25.260) 25.382 8.611 ( -2.440 5.169 -22.253) 22.976 8.979 ( 8.091 1.328 -21.402) 22.919 9.282 ( -7.810 -7.979 24.645) 27.056 10.420 ( -1.729 -3.188 -22.701) 22.989 ======================= Grid point 238 (39/50) ======================= q-point: ( 0.25 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 0.076 0.131 1.138) 1.148 0.905 ( -0.614 -1.064 -0.338) 1.274 1.212 ( 3.915 6.781 4.816) 9.193 1.366 ( 0.927 1.606 -2.203) 2.880 1.427 ( -0.658 -1.140 2.923) 3.206 1.565 ( 1.506 2.608 -3.786) 4.837 2.062 ( 0.879 1.523 6.438) 6.674 2.115 ( 0.029 0.051 7.032) 7.032 2.538 ( 1.660 2.875 5.150) 6.128 2.585 ( 1.426 2.470 -18.146) 18.369 2.698 ( 0.061 0.106 -13.463) 13.464 2.949 ( 1.032 1.788 -7.585) 7.861 3.267 ( -0.133 -0.230 43.899) 43.900 4.164 ( 0.781 1.352 12.861) 12.955 4.258 ( -0.477 -0.826 12.671) 12.707 4.699 ( 0.237 0.410 -2.436) 2.481 4.757 ( -0.385 -0.667 -2.258) 2.386 4.806 ( 0.169 0.293 -30.405) 30.407 4.877 ( 1.078 1.867 -6.531) 6.878 4.921 ( 0.312 0.540 -3.165) 3.226 5.061 ( 0.541 0.937 -2.535) 2.756 5.085 ( 0.120 0.207 1.830) 1.846 6.904 ( -0.561 -0.972 7.959) 8.038 7.163 ( -0.560 -0.969 -4.832) 4.960 7.662 ( 1.051 1.821 22.961) 23.057 7.779 ( -0.323 -0.559 24.569) 24.577 8.687 ( 2.962 5.130 -23.731) 24.459 8.887 ( 1.726 2.989 -16.948) 17.296 9.313 ( -6.382 -11.053 21.776) 25.241 10.418 ( -2.563 -4.440 -22.560) 23.135 ======================= Grid point 239 (40/50) ======================= q-point: ( 0.38 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( -0.298 0.516 0.584) 0.834 0.891 ( 0.342 -0.592 -0.076) 0.687 1.316 ( -3.067 5.312 1.852) 6.408 1.339 ( -1.563 2.708 2.037) 3.732 1.432 ( 2.237 -3.874 1.364) 4.677 1.585 ( 0.799 -1.384 -5.499) 5.727 2.075 ( -1.335 2.312 6.749) 7.258 2.120 ( 0.802 -1.389 7.838) 8.000 2.557 ( -2.623 4.544 -0.070) 5.247 2.645 ( 0.469 -0.812 -8.273) 8.326 2.678 ( 1.068 -1.850 -17.967) 18.094 2.967 ( -0.187 0.324 -7.235) 7.245 3.265 ( -0.060 0.104 43.650) 43.650 4.183 ( -1.255 2.173 12.778) 13.022 4.243 ( 1.323 -2.292 12.759) 13.030 4.704 ( -0.999 1.731 -2.173) 2.953 4.749 ( 1.108 -1.920 -1.707) 2.798 4.809 ( -0.056 0.097 -31.349) 31.349 4.903 ( -0.967 1.675 -6.779) 7.050 4.923 ( -0.344 0.596 -4.785) 4.834 5.073 ( 0.206 -0.357 -0.553) 0.690 5.083 ( 0.450 -0.780 2.066) 2.254 6.894 ( 0.192 -0.332 7.975) 7.984 7.153 ( 0.167 -0.289 -4.818) 4.830 7.686 ( -1.802 3.121 23.262) 23.539 7.768 ( 1.739 -3.012 24.323) 24.570 8.750 ( -4.486 7.770 -24.131) 25.745 8.933 ( 3.357 -5.815 -28.897) 29.667 9.173 ( 1.272 -2.203 34.630) 34.723 10.371 ( 0.783 -1.357 -23.149) 23.202 ======================= Grid point 292 (41/50) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 0.000 0.000 -1.604) 1.604 1.083 ( 0.000 0.000 1.604) 1.604 1.087 ( 0.000 0.000 -12.291) 12.291 1.087 ( 0.000 0.000 -12.291) 12.291 1.087 ( 0.000 -0.000 12.291) 12.291 1.087 ( 0.000 -0.000 12.291) 12.291 2.196 ( -0.000 0.000 -11.515) 11.515 2.196 ( 0.000 0.000 -11.515) 11.515 2.196 ( 0.000 -0.000 11.515) 11.515 2.196 ( 0.000 0.000 11.515) 11.515 2.528 ( 0.000 -0.000 -10.706) 10.706 2.528 ( 0.000 0.000 10.706) 10.706 4.198 ( 0.000 0.000 -36.237) 36.237 4.198 ( 0.000 0.000 36.237) 36.237 4.437 ( -0.000 -0.000 -15.935) 15.935 4.437 ( 0.000 0.000 -15.935) 15.935 4.437 ( 0.000 -0.000 15.935) 15.935 4.437 ( 0.000 -0.000 15.935) 15.935 4.881 ( 0.000 -0.000 -3.036) 3.036 4.881 ( 0.000 0.000 -3.036) 3.036 4.881 ( -0.000 -0.000 3.036) 3.036 4.881 ( 0.000 0.000 3.036) 3.036 7.142 ( 0.000 0.000 -6.252) 6.252 7.142 ( 0.000 -0.000 6.252) 6.252 8.110 ( 0.000 -0.000 -23.580) 23.580 8.110 ( 0.000 0.000 -23.580) 23.580 8.110 ( 0.000 -0.000 23.580) 23.580 8.110 ( 0.000 0.000 23.580) 23.580 10.521 ( 0.000 -0.000 -16.729) 16.729 10.521 ( -0.000 0.000 16.729) 16.729 ======================= Grid point 294 (42/50) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( -3.017 -1.742 -2.508) 4.292 1.007 ( -3.017 -1.742 2.508) 4.292 1.112 ( 1.964 1.134 -11.314) 11.539 1.112 ( 1.964 1.134 11.314) 11.539 1.217 ( 7.143 4.124 -6.117) 10.268 1.217 ( 7.143 4.124 6.117) 10.268 2.191 ( -0.335 -0.194 -11.777) 11.784 2.191 ( -0.335 -0.194 11.777) 11.784 2.221 ( 2.079 1.201 -11.756) 11.999 2.221 ( 2.079 1.201 11.756) 11.999 2.568 ( 3.226 1.863 -10.379) 11.027 2.568 ( 3.226 1.863 10.379) 11.027 4.169 ( -2.010 -1.160 -36.456) 36.529 4.169 ( -2.010 -1.160 36.456) 36.529 4.434 ( -0.280 -0.162 -15.743) 15.746 4.434 ( -0.280 -0.162 15.743) 15.746 4.467 ( 2.175 1.256 -15.564) 15.765 4.467 ( 2.175 1.256 15.564) 15.765 4.879 ( -0.137 -0.079 -2.963) 2.967 4.879 ( -0.137 -0.079 2.963) 2.967 4.923 ( 3.302 1.906 -2.935) 4.811 4.923 ( 3.302 1.906 2.935) 4.811 7.129 ( -1.077 -0.622 -6.291) 6.413 7.129 ( -1.077 -0.622 6.291) 6.413 8.106 ( -0.289 -0.167 -23.623) 23.626 8.106 ( -0.289 -0.167 23.623) 23.626 8.153 ( 3.525 2.035 -24.305) 24.644 8.153 ( 3.525 2.035 24.305) 24.644 10.429 ( -7.490 -4.324 -18.505) 20.426 10.429 ( -7.490 -4.324 18.505) 20.426 ======================= Grid point 296 (43/50) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( -2.385 -1.377 -1.698) 3.236 0.943 ( -2.385 -1.377 1.698) 3.236 1.167 ( 2.580 1.489 -8.750) 9.243 1.167 ( 2.580 1.489 8.750) 9.243 1.389 ( 6.993 4.037 -2.392) 8.421 1.389 ( 6.993 4.037 2.392) 8.421 2.184 ( -0.284 -0.164 -11.991) 11.996 2.184 ( -0.284 -0.164 11.991) 11.996 2.285 ( 3.197 1.846 -12.682) 13.209 2.285 ( 3.197 1.846 12.682) 13.209 2.660 ( 4.355 2.514 -9.577) 10.817 2.660 ( 4.355 2.514 9.577) 10.817 4.127 ( -1.375 -0.794 -37.309) 37.343 4.127 ( -1.375 -0.794 37.309) 37.343 4.425 ( -0.390 -0.225 -15.265) 15.272 4.425 ( -0.390 -0.225 15.265) 15.272 4.521 ( 2.224 1.284 -14.688) 14.911 4.521 ( 2.224 1.284 14.688) 14.911 4.875 ( -0.234 -0.135 -2.638) 2.652 4.875 ( -0.234 -0.135 2.638) 2.652 5.011 ( 3.828 2.210 -2.583) 5.119 5.011 ( 3.828 2.210 2.583) 5.119 7.097 ( -1.536 -0.887 -6.337) 6.580 7.097 ( -1.536 -0.887 6.337) 6.580 8.098 ( -0.413 -0.238 -23.730) 23.735 8.098 ( -0.413 -0.238 23.730) 23.735 8.258 ( 5.153 2.975 -26.237) 26.903 8.258 ( 5.153 2.975 26.237) 26.903 10.209 ( -10.561 -6.098 -22.623) 25.701 10.209 ( -10.561 -6.098 22.623) 25.701 ======================= Grid point 298 (44/50) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( -1.167 -0.674 -1.336) 1.897 0.901 ( -1.167 -0.674 1.336) 1.897 1.219 ( 1.697 0.980 -5.387) 5.732 1.219 ( 1.697 0.980 5.387) 5.732 1.516 ( 3.730 2.154 -1.482) 4.555 1.516 ( 3.730 2.154 1.482) 4.555 2.179 ( -0.118 -0.068 -11.979) 11.980 2.179 ( -0.118 -0.068 11.979) 11.980 2.355 ( 2.546 1.470 -13.819) 14.128 2.355 ( 2.546 1.470 13.819) 14.128 2.750 ( 2.996 1.730 -8.863) 9.514 2.750 ( 2.996 1.730 8.863) 9.514 4.106 ( -0.478 -0.276 -37.922) 37.926 4.106 ( -0.478 -0.276 37.922) 37.926 4.417 ( -0.274 -0.158 -14.749) 14.752 4.417 ( -0.274 -0.158 14.749) 14.752 4.564 ( 1.386 0.800 -14.282) 14.372 4.564 ( 1.386 0.800 14.282) 14.372 4.870 ( -0.195 -0.113 -1.942) 1.955 4.870 ( -0.195 -0.113 1.942) 1.955 5.084 ( 2.267 1.309 -1.891) 3.230 5.084 ( 2.267 1.309 1.891) 3.230 7.064 ( -1.111 -0.641 -6.319) 6.448 7.064 ( -1.111 -0.641 6.319) 6.448 8.089 ( -0.295 -0.170 -23.840) 23.842 8.089 ( -0.295 -0.170 23.840) 23.842 8.369 ( 3.950 2.281 -28.822) 29.181 8.369 ( 3.950 2.281 28.822) 29.181 9.987 ( -7.651 -4.417 -27.003) 28.412 9.987 ( -7.651 -4.417 27.003) 28.412 ======================= Grid point 300 (45/50) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 0.000 0.000 -1.092) 1.092 0.888 ( 0.000 0.000 1.092) 1.092 1.240 ( 0.000 0.000 -3.161) 3.161 1.240 ( 0.000 0.000 3.161) 3.161 1.559 ( 0.000 0.000 -2.955) 2.955 1.559 ( 0.000 0.000 2.955) 2.955 2.178 ( 0.000 0.000 -11.945) 11.945 2.178 ( 0.000 0.000 11.945) 11.945 2.387 ( 0.000 0.000 -14.270) 14.270 2.387 ( 0.000 0.000 14.270) 14.270 2.786 ( 0.000 0.000 -8.598) 8.598 2.786 ( 0.000 0.000 8.598) 8.598 4.101 ( 0.000 0.000 -38.096) 38.096 4.101 ( 0.000 0.000 38.096) 38.096 4.414 ( 0.000 0.000 -14.517) 14.517 4.414 ( 0.000 0.000 14.517) 14.517 4.581 ( 0.000 0.000 -14.218) 14.218 4.581 ( 0.000 0.000 14.218) 14.218 4.867 ( 0.000 0.000 -1.397) 1.397 4.867 ( 0.000 0.000 1.397) 1.397 5.111 ( 0.000 0.000 -1.413) 1.413 5.111 ( 0.000 0.000 1.413) 1.413 7.051 ( 0.000 0.000 -6.294) 6.294 7.051 ( 0.000 0.000 6.294) 6.294 8.086 ( 0.000 0.000 -23.886) 23.886 8.086 ( 0.000 0.000 23.886) 23.886 8.419 ( 0.000 0.000 -30.309) 30.309 8.419 ( 0.000 0.000 30.309) 30.309 9.892 ( 0.000 0.000 -29.143) 29.143 9.892 ( 0.000 0.000 29.143) 29.143 ======================= Grid point 312 (46/50) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( -1.534 -2.656 -1.787) 3.550 0.958 ( -1.534 -2.656 1.787) 3.550 1.158 ( 1.844 3.194 -9.352) 10.053 1.158 ( 1.844 3.194 9.352) 10.053 1.338 ( 4.013 6.950 -3.284) 8.671 1.338 ( 4.013 6.950 3.284) 8.671 2.197 ( 0.385 0.667 -12.180) 12.204 2.197 ( 0.385 0.667 12.180) 12.204 2.255 ( 1.276 2.210 -12.006) 12.275 2.255 ( 1.276 2.210 12.006) 12.275 2.633 ( 2.481 4.297 -9.779) 10.966 2.633 ( 2.481 4.297 9.779) 10.966 4.136 ( -0.948 -1.641 -37.066) 37.114 4.136 ( -0.948 -1.641 37.066) 37.114 4.430 ( -0.102 -0.177 -14.891) 14.893 4.430 ( -0.102 -0.177 14.891) 14.893 4.504 ( 1.210 2.096 -14.165) 14.371 4.504 ( 1.210 2.096 14.165) 14.371 4.878 ( -0.033 -0.057 -2.794) 2.795 4.878 ( -0.033 -0.057 2.794) 2.795 4.986 ( 2.209 3.827 -2.699) 5.178 4.986 ( 2.209 3.827 2.699) 5.178 7.106 ( -0.874 -1.514 -6.333) 6.570 7.106 ( -0.874 -1.514 6.333) 6.570 8.104 ( -0.034 -0.058 -22.678) 22.679 8.104 ( -0.034 -0.058 22.678) 22.679 8.223 ( 2.692 4.662 -24.384) 24.971 8.223 ( 2.692 4.662 24.384) 24.971 10.273 ( -5.984 -10.364 -21.399) 24.518 10.273 ( -5.984 -10.364 21.399) 24.518 ======================= Grid point 314 (47/50) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( -1.186 -1.410 -1.428) 2.331 0.912 ( -1.186 -1.410 1.428) 2.331 1.224 ( 1.257 3.888 -6.484) 7.664 1.224 ( 1.257 3.888 6.484) 7.664 1.463 ( 4.142 2.774 -0.708) 5.035 1.463 ( 4.142 2.774 0.708) 5.035 2.208 ( -1.054 2.412 -12.399) 12.675 2.208 ( -1.054 2.412 12.399) 12.675 2.313 ( 3.263 1.042 -13.106) 13.546 2.313 ( 3.263 1.042 13.106) 13.546 2.721 ( 2.808 3.145 -9.120) 10.047 2.721 ( 2.808 3.145 9.120) 10.047 4.111 ( -0.560 -0.617 -37.743) 37.753 4.111 ( -0.560 -0.617 37.743) 37.753 4.426 ( -0.394 0.327 -14.036) 14.045 4.426 ( -0.394 0.327 14.036) 14.045 4.544 ( 1.481 0.865 -13.163) 13.274 4.544 ( 1.481 0.865 13.163) 13.274 4.877 ( -0.256 0.321 -2.305) 2.341 4.877 ( -0.256 0.321 2.305) 2.341 5.058 ( 2.323 2.196 -2.163) 3.860 5.058 ( 2.323 2.196 2.163) 3.860 7.074 ( -1.039 -1.301 -6.345) 6.560 7.074 ( -1.039 -1.301 6.345) 6.560 8.104 ( -0.464 0.823 -21.898) 21.918 8.104 ( -0.464 0.823 21.898) 21.918 8.324 ( 3.792 3.236 -25.213) 25.701 8.324 ( 3.792 3.236 25.213) 25.701 10.054 ( -7.129 -8.571 -25.485) 27.816 10.054 ( -7.129 -8.571 25.485) 27.816 ======================= Grid point 316 (48/50) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( -0.387 -0.393 -1.009) 1.150 0.890 ( -0.387 -0.393 1.009) 1.150 1.269 ( -0.749 3.700 -3.204) 4.951 1.269 ( -0.749 3.700 3.204) 4.951 1.529 ( 2.406 -0.919 -2.872) 3.858 1.529 ( 2.406 -0.919 2.872) 3.858 2.210 ( -1.647 2.917 -12.240) 12.690 2.210 ( -1.647 2.917 12.240) 12.690 2.369 ( 2.008 -0.073 -13.950) 14.094 2.369 ( 2.008 -0.073 13.950) 14.094 2.779 ( 1.213 1.055 -8.872) 9.016 2.779 ( 1.213 1.055 8.872) 9.016 4.103 ( -0.158 -0.075 -38.054) 38.055 4.103 ( -0.158 -0.075 38.054) 38.055 4.424 ( -0.528 0.766 -13.400) 13.433 4.424 ( -0.528 0.766 13.400) 13.433 4.568 ( 0.973 -0.364 -12.953) 12.995 4.568 ( 0.973 -0.364 12.953) 12.995 4.876 ( -0.424 0.677 -1.506) 1.704 4.876 ( -0.424 0.677 1.506) 1.704 5.102 ( 1.074 0.383 -1.433) 1.831 5.102 ( 1.074 0.383 1.433) 1.831 7.050 ( -0.357 -0.694 -6.322) 6.370 7.050 ( -0.357 -0.694 6.322) 6.370 8.104 ( -0.876 1.547 -21.585) 21.658 8.104 ( -0.876 1.547 21.585) 21.658 8.400 ( 2.186 0.601 -26.581) 26.678 8.400 ( 2.186 0.601 26.581) 26.678 9.895 ( -2.717 -4.196 -28.754) 29.185 9.895 ( -2.717 -4.196 28.754) 29.185 ======================= Grid point 330 (49/50) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( -0.367 -0.635 -0.926) 1.181 0.891 ( -0.367 -0.635 0.926) 1.181 1.306 ( 2.143 3.712 -3.894) 5.791 1.306 ( 2.143 3.712 3.894) 5.791 1.492 ( 0.134 0.231 -3.396) 3.407 1.492 ( 0.134 0.231 3.396) 3.407 2.257 ( 1.040 1.802 -11.761) 11.944 2.257 ( 1.040 1.802 11.761) 11.944 2.336 ( 0.834 1.445 -12.206) 12.319 2.336 ( 0.834 1.445 12.206) 12.319 2.773 ( 1.044 1.808 -9.139) 9.375 2.773 ( 1.044 1.808 9.139) 9.375 4.104 ( -0.102 -0.177 -38.011) 38.012 4.104 ( -0.102 -0.177 38.011) 38.012 4.436 ( 0.286 0.495 -10.796) 10.811 4.436 ( 0.286 0.495 10.796) 10.811 4.554 ( 0.122 0.211 -10.003) 10.006 4.554 ( 0.122 0.211 10.003) 10.006 4.885 ( 0.245 0.424 -1.586) 1.660 4.885 ( 0.245 0.424 1.586) 1.660 5.092 ( 0.632 1.095 -1.420) 1.901 5.092 ( 0.632 1.095 1.420) 1.901 7.050 ( -0.551 -0.954 -6.350) 6.445 7.050 ( -0.551 -0.954 6.350) 6.445 8.125 ( 0.620 1.075 -16.386) 16.433 8.125 ( 0.620 1.075 16.386) 16.433 8.378 ( 1.146 1.986 -19.407) 19.542 8.378 ( 1.146 1.986 19.407) 19.542 9.899 ( -3.520 -6.097 -28.369) 29.229 9.899 ( -3.520 -6.097 28.369) 29.229 ======================= Grid point 332 (50/50) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 0.044 -0.076 -0.436) 0.445 0.885 ( 0.044 -0.076 0.436) 0.445 1.349 ( -2.010 3.482 -0.910) 4.122 1.349 ( -2.010 3.482 0.910) 4.122 1.489 ( 1.401 -2.426 -3.962) 4.852 1.489 ( 1.401 -2.426 3.962) 4.852 2.273 ( -1.474 2.552 -10.295) 10.709 2.273 ( -1.474 2.552 10.295) 10.709 2.356 ( 0.547 -0.948 -11.011) 11.065 2.356 ( 0.547 -0.948 11.011) 11.065 2.791 ( -0.104 0.180 -9.375) 9.378 2.791 ( -0.104 0.180 9.375) 9.378 4.102 ( -0.013 0.023 -38.081) 38.081 4.102 ( -0.013 0.023 38.081) 38.081 4.442 ( -0.419 0.725 -7.537) 7.583 4.442 ( -0.419 0.725 7.537) 7.583 4.555 ( 0.358 -0.620 -7.268) 7.303 4.555 ( 0.358 -0.620 7.268) 7.303 4.890 ( -0.299 0.518 -0.749) 0.959 4.890 ( -0.299 0.518 0.749) 0.959 5.103 ( 0.069 -0.120 -0.688) 0.702 5.103 ( 0.069 -0.120 0.688) 0.702 7.040 ( 0.174 -0.302 -6.350) 6.360 7.040 ( 0.174 -0.302 6.350) 6.360 8.137 ( -0.723 1.252 -11.385) 11.476 8.137 ( -0.723 1.252 11.385) 11.476 8.399 ( 0.210 -0.364 -13.736) 13.743 8.399 ( 0.210 -0.364 13.736) 13.743 9.834 ( 0.961 -1.664 -29.625) 29.688 9.834 ( 0.961 -1.664 29.625) 29.688 =================== 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 3/15360 10.0 7.856 7.856 3.676 -0.000 -0.000 0.000 3/15360 20.0 3.499 3.499 4.313 -0.000 -0.000 0.000 3/15360 30.0 2.205 2.205 5.284 -0.000 -0.000 0.000 3/15360 40.0 1.613 1.613 6.229 -0.000 -0.000 0.000 3/15360 50.0 1.278 1.278 6.811 -0.000 -0.000 0.000 3/15360 60.0 1.064 1.064 7.036 -0.000 -0.000 0.000 3/15360 70.0 0.915 0.915 7.020 -0.000 -0.000 0.000 3/15360 80.0 0.805 0.805 6.867 -0.000 -0.000 0.000 3/15360 90.0 0.722 0.722 6.643 -0.000 -0.000 0.000 3/15360 100.0 0.655 0.655 6.388 -0.000 -0.000 0.000 3/15360 110.0 0.601 0.601 6.123 -0.000 -0.000 0.000 3/15360 120.0 0.556 0.556 5.861 -0.000 -0.000 0.000 3/15360 130.0 0.517 0.517 5.608 -0.000 -0.000 0.000 3/15360 140.0 0.484 0.484 5.367 -0.000 -0.000 0.000 3/15360 150.0 0.455 0.455 5.139 -0.000 -0.000 0.000 3/15360 160.0 0.429 0.429 4.925 -0.000 -0.000 0.000 3/15360 170.0 0.407 0.407 4.724 -0.000 -0.000 0.000 3/15360 180.0 0.386 0.386 4.535 -0.000 -0.000 0.000 3/15360 190.0 0.368 0.368 4.359 -0.000 -0.000 0.000 3/15360 200.0 0.351 0.351 4.194 -0.000 -0.000 0.000 3/15360 210.0 0.336 0.336 4.039 -0.000 -0.000 0.000 3/15360 220.0 0.322 0.322 3.895 -0.000 -0.000 0.000 3/15360 230.0 0.309 0.309 3.759 -0.000 -0.000 0.000 3/15360 240.0 0.297 0.297 3.631 -0.000 -0.000 0.000 3/15360 250.0 0.286 0.286 3.512 -0.000 -0.000 0.000 3/15360 260.0 0.275 0.275 3.399 -0.000 -0.000 0.000 3/15360 270.0 0.266 0.266 3.293 -0.000 -0.000 0.000 3/15360 280.0 0.257 0.257 3.192 -0.000 -0.000 0.000 3/15360 290.0 0.249 0.249 3.098 -0.000 -0.000 0.000 3/15360 300.0 0.241 0.241 3.008 -0.000 -0.000 0.000 3/15360 310.0 0.233 0.233 2.924 -0.000 -0.000 0.000 3/15360 320.0 0.227 0.227 2.843 -0.000 -0.000 0.000 3/15360 330.0 0.220 0.220 2.767 -0.000 -0.000 0.000 3/15360 340.0 0.214 0.214 2.695 -0.000 -0.000 0.000 3/15360 350.0 0.208 0.208 2.626 -0.000 -0.000 0.000 3/15360 360.0 0.202 0.202 2.560 -0.000 -0.000 0.000 3/15360 370.0 0.197 0.197 2.498 -0.000 -0.000 0.000 3/15360 380.0 0.192 0.192 2.438 -0.000 -0.000 0.000 3/15360 390.0 0.188 0.188 2.381 -0.000 -0.000 0.000 3/15360 400.0 0.183 0.183 2.327 -0.000 -0.000 0.000 3/15360 410.0 0.179 0.179 2.275 -0.000 -0.000 0.000 3/15360 420.0 0.175 0.175 2.225 -0.000 -0.000 0.000 3/15360 430.0 0.171 0.171 2.177 -0.000 -0.000 0.000 3/15360 440.0 0.167 0.167 2.131 -0.000 -0.000 0.000 3/15360 450.0 0.163 0.163 2.088 -0.000 -0.000 0.000 3/15360 460.0 0.160 0.160 2.045 -0.000 -0.000 0.000 3/15360 470.0 0.157 0.157 2.005 -0.000 -0.000 0.000 3/15360 480.0 0.153 0.153 1.966 -0.000 -0.000 0.000 3/15360 490.0 0.150 0.150 1.928 -0.000 -0.000 0.000 3/15360 500.0 0.147 0.147 1.892 -0.000 -0.000 0.000 3/15360 510.0 0.145 0.145 1.857 -0.000 -0.000 0.000 3/15360 520.0 0.142 0.142 1.823 -0.000 -0.000 0.000 3/15360 530.0 0.139 0.139 1.791 -0.000 -0.000 0.000 3/15360 540.0 0.137 0.137 1.760 -0.000 -0.000 0.000 3/15360 550.0 0.134 0.134 1.729 -0.000 -0.000 0.000 3/15360 560.0 0.132 0.132 1.700 -0.000 -0.000 0.000 3/15360 570.0 0.130 0.130 1.672 -0.000 -0.000 0.000 3/15360 580.0 0.128 0.128 1.644 -0.000 -0.000 0.000 3/15360 590.0 0.125 0.125 1.618 -0.000 -0.000 0.000 3/15360 600.0 0.123 0.123 1.592 -0.000 -0.000 0.000 3/15360 610.0 0.121 0.121 1.567 -0.000 -0.000 0.000 3/15360 620.0 0.119 0.119 1.543 -0.000 -0.000 0.000 3/15360 630.0 0.118 0.118 1.520 -0.000 -0.000 0.000 3/15360 640.0 0.116 0.116 1.497 -0.000 -0.000 0.000 3/15360 650.0 0.114 0.114 1.475 -0.000 -0.000 0.000 3/15360 660.0 0.112 0.112 1.454 -0.000 -0.000 0.000 3/15360 670.0 0.111 0.111 1.433 -0.000 -0.000 0.000 3/15360 680.0 0.109 0.109 1.412 -0.000 -0.000 0.000 3/15360 690.0 0.108 0.108 1.393 -0.000 -0.000 0.000 3/15360 700.0 0.106 0.106 1.374 -0.000 -0.000 0.000 3/15360 710.0 0.105 0.105 1.355 -0.000 -0.000 0.000 3/15360 720.0 0.103 0.103 1.337 -0.000 -0.000 0.000 3/15360 730.0 0.102 0.102 1.319 -0.000 -0.000 0.000 3/15360 740.0 0.100 0.100 1.302 -0.000 -0.000 0.000 3/15360 750.0 0.099 0.099 1.285 -0.000 -0.000 0.000 3/15360 760.0 0.098 0.098 1.269 -0.000 -0.000 0.000 3/15360 770.0 0.097 0.097 1.253 -0.000 -0.000 0.000 3/15360 780.0 0.095 0.095 1.237 -0.000 -0.000 0.000 3/15360 790.0 0.094 0.094 1.222 -0.000 -0.000 0.000 3/15360 800.0 0.093 0.093 1.207 -0.000 -0.000 0.000 3/15360 810.0 0.092 0.092 1.193 -0.000 -0.000 0.000 3/15360 820.0 0.091 0.091 1.179 -0.000 -0.000 0.000 3/15360 830.0 0.090 0.090 1.165 -0.000 -0.000 0.000 3/15360 840.0 0.089 0.089 1.152 -0.000 -0.000 0.000 3/15360 850.0 0.088 0.088 1.138 -0.000 -0.000 0.000 3/15360 860.0 0.087 0.087 1.126 -0.000 -0.000 0.000 3/15360 870.0 0.086 0.086 1.113 -0.000 -0.000 0.000 3/15360 880.0 0.085 0.085 1.101 -0.000 -0.000 0.000 3/15360 890.0 0.084 0.084 1.089 -0.000 -0.000 0.000 3/15360 900.0 0.083 0.083 1.077 -0.000 -0.000 0.000 3/15360 910.0 0.082 0.082 1.065 -0.000 -0.000 0.000 3/15360 920.0 0.081 0.081 1.054 -0.000 -0.000 0.000 3/15360 930.0 0.080 0.080 1.043 -0.000 -0.000 0.000 3/15360 940.0 0.079 0.079 1.032 -0.000 -0.000 0.000 3/15360 950.0 0.078 0.078 1.022 -0.000 -0.000 0.000 3/15360 960.0 0.078 0.078 1.011 -0.000 -0.000 0.000 3/15360 970.0 0.077 0.077 1.001 -0.000 -0.000 0.000 3/15360 980.0 0.076 0.076 0.991 -0.000 -0.000 0.000 3/15360 990.0 0.075 0.075 0.981 -0.000 -0.000 0.000 3/15360 1000.0 0.075 0.075 0.972 -0.000 -0.000 0.000 3/15360 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:16:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|