----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:20:49]------------------------- 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 7.552535712181349 0.000000000000000 0.000000000000000 b -3.776267856090675 6.540687789738246 0.000000000000000 c 0.000000000000000 0.000000000000000 6.471155610000000 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 2 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 *3 Br 0.16169624071154 0.32339248142307 0.75000000000000 79.904 4 Br 0.83830375928846 0.16169624071154 0.25000000000000 79.904 5 Br 0.16169624071154 0.83830375928846 0.75000000000000 79.904 6 Br 0.83830375928846 0.67660751857693 0.25000000000000 79.904 7 Br 0.32339248142307 0.16169624071154 0.25000000000000 79.904 8 Br 0.67660751857693 0.83830375928846 0.75000000000000 79.904 *9 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 10 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.552535712181349 0.000000000000000 0.000000000000000 b -3.776267856090675 6.540687789738246 0.000000000000000 c 0.000000000000000 0.000000000000000 6.471155610000000 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 1 2 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 2 *3 Br 0.16169624071154 0.32339248142307 0.75000000000000 79.904 > 3 4 Br 0.83830375928846 0.16169624071154 0.25000000000000 79.904 > 4 5 Br 0.16169624071154 0.83830375928846 0.75000000000000 79.904 > 5 6 Br 0.83830375928846 0.67660751857693 0.25000000000000 79.904 > 6 7 Br 0.32339248142307 0.16169624071154 0.25000000000000 79.904 > 7 8 Br 0.67660751857693 0.83830375928846 0.75000000000000 79.904 > 8 *9 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 > 9 10 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.105071424362698 0.000000000000000 0.000000000000000 b -7.552535712181350 13.081375579476491 0.000000000000000 c 0.000000000000000 0.000000000000000 19.413466830000001 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.16666666666667 24.305 > 1 2 Mg 0.50000000000000 0.00000000000000 0.16666666666667 24.305 > 1 3 Mg 0.00000000000000 0.50000000000000 0.16666666666667 24.305 > 1 4 Mg 0.50000000000000 0.50000000000000 0.16666666666667 24.305 > 1 5 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 1 6 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 7 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 8 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 1 9 Mg 0.00000000000000 0.00000000000000 0.83333333333333 24.305 > 1 10 Mg 0.50000000000000 0.00000000000000 0.83333333333333 24.305 > 1 11 Mg 0.00000000000000 0.50000000000000 0.83333333333333 24.305 > 1 12 Mg 0.50000000000000 0.50000000000000 0.83333333333333 24.305 > 1 13 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 2 14 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 2 15 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 2 16 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 2 17 Mg 0.00000000000000 0.00000000000000 0.33333333333333 24.305 > 2 18 Mg 0.50000000000000 0.00000000000000 0.33333333333333 24.305 > 2 19 Mg 0.00000000000000 0.50000000000000 0.33333333333333 24.305 > 2 20 Mg 0.50000000000000 0.50000000000000 0.33333333333333 24.305 > 2 21 Mg 0.00000000000000 0.00000000000000 0.66666666666667 24.305 > 2 22 Mg 0.50000000000000 0.00000000000000 0.66666666666667 24.305 > 2 23 Mg 0.00000000000000 0.50000000000000 0.66666666666667 24.305 > 2 24 Mg 0.50000000000000 0.50000000000000 0.66666666666667 24.305 > 2 *25 Br 0.08084812035577 0.16169624071154 0.25000000000000 79.904 > 3 26 Br 0.58084812035577 0.16169624071154 0.25000000000000 79.904 > 3 27 Br 0.08084812035577 0.66169624071154 0.25000000000000 79.904 > 3 28 Br 0.58084812035577 0.66169624071154 0.25000000000000 79.904 > 3 29 Br 0.08084812035577 0.16169624071154 0.58333333333333 79.904 > 3 30 Br 0.58084812035577 0.16169624071154 0.58333333333333 79.904 > 3 31 Br 0.08084812035577 0.66169624071154 0.58333333333333 79.904 > 3 32 Br 0.58084812035577 0.66169624071154 0.58333333333333 79.904 > 3 33 Br 0.08084812035577 0.16169624071154 0.91666666666667 79.904 > 3 34 Br 0.58084812035577 0.16169624071154 0.91666666666667 79.904 > 3 35 Br 0.08084812035577 0.66169624071154 0.91666666666667 79.904 > 3 36 Br 0.58084812035577 0.66169624071154 0.91666666666667 79.904 > 3 37 Br 0.41915187964423 0.08084812035577 0.08333333333333 79.904 > 4 38 Br 0.91915187964423 0.08084812035577 0.08333333333333 79.904 > 4 39 Br 0.41915187964423 0.58084812035577 0.08333333333333 79.904 > 4 40 Br 0.91915187964423 0.58084812035577 0.08333333333333 79.904 > 4 41 Br 0.41915187964423 0.08084812035577 0.41666666666667 79.904 > 4 42 Br 0.91915187964423 0.08084812035577 0.41666666666667 79.904 > 4 43 Br 0.41915187964423 0.58084812035577 0.41666666666667 79.904 > 4 44 Br 0.91915187964423 0.58084812035577 0.41666666666667 79.904 > 4 45 Br 0.41915187964423 0.08084812035577 0.75000000000000 79.904 > 4 46 Br 0.91915187964423 0.08084812035577 0.75000000000000 79.904 > 4 47 Br 0.41915187964423 0.58084812035577 0.75000000000000 79.904 > 4 48 Br 0.91915187964423 0.58084812035577 0.75000000000000 79.904 > 4 49 Br 0.08084812035577 0.41915187964423 0.25000000000000 79.904 > 5 50 Br 0.58084812035577 0.41915187964423 0.25000000000000 79.904 > 5 51 Br 0.08084812035577 0.91915187964423 0.25000000000000 79.904 > 5 52 Br 0.58084812035577 0.91915187964423 0.25000000000000 79.904 > 5 53 Br 0.08084812035577 0.41915187964423 0.58333333333333 79.904 > 5 54 Br 0.58084812035577 0.41915187964423 0.58333333333333 79.904 > 5 55 Br 0.08084812035577 0.91915187964423 0.58333333333333 79.904 > 5 56 Br 0.58084812035577 0.91915187964423 0.58333333333333 79.904 > 5 57 Br 0.08084812035577 0.41915187964423 0.91666666666667 79.904 > 5 58 Br 0.58084812035577 0.41915187964423 0.91666666666667 79.904 > 5 59 Br 0.08084812035577 0.91915187964423 0.91666666666667 79.904 > 5 60 Br 0.58084812035577 0.91915187964423 0.91666666666667 79.904 > 5 61 Br 0.41915187964423 0.33830375928846 0.08333333333333 79.904 > 6 62 Br 0.91915187964423 0.33830375928846 0.08333333333333 79.904 > 6 63 Br 0.41915187964423 0.83830375928846 0.08333333333333 79.904 > 6 64 Br 0.91915187964423 0.83830375928846 0.08333333333333 79.904 > 6 65 Br 0.41915187964423 0.33830375928846 0.41666666666667 79.904 > 6 66 Br 0.91915187964423 0.33830375928846 0.41666666666667 79.904 > 6 67 Br 0.41915187964423 0.83830375928846 0.41666666666667 79.904 > 6 68 Br 0.91915187964423 0.83830375928846 0.41666666666667 79.904 > 6 69 Br 0.41915187964423 0.33830375928846 0.75000000000000 79.904 > 6 70 Br 0.91915187964423 0.33830375928846 0.75000000000000 79.904 > 6 71 Br 0.41915187964423 0.83830375928846 0.75000000000000 79.904 > 6 72 Br 0.91915187964423 0.83830375928846 0.75000000000000 79.904 > 6 73 Br 0.16169624071154 0.08084812035577 0.08333333333333 79.904 > 7 74 Br 0.66169624071154 0.08084812035577 0.08333333333333 79.904 > 7 75 Br 0.16169624071154 0.58084812035577 0.08333333333333 79.904 > 7 76 Br 0.66169624071154 0.58084812035577 0.08333333333333 79.904 > 7 77 Br 0.16169624071154 0.08084812035577 0.41666666666667 79.904 > 7 78 Br 0.66169624071154 0.08084812035577 0.41666666666667 79.904 > 7 79 Br 0.16169624071154 0.58084812035577 0.41666666666667 79.904 > 7 80 Br 0.66169624071154 0.58084812035577 0.41666666666667 79.904 > 7 81 Br 0.16169624071154 0.08084812035577 0.75000000000000 79.904 > 7 82 Br 0.66169624071154 0.08084812035577 0.75000000000000 79.904 > 7 83 Br 0.16169624071154 0.58084812035577 0.75000000000000 79.904 > 7 84 Br 0.66169624071154 0.58084812035577 0.75000000000000 79.904 > 7 85 Br 0.33830375928846 0.41915187964423 0.25000000000000 79.904 > 8 86 Br 0.83830375928846 0.41915187964423 0.25000000000000 79.904 > 8 87 Br 0.33830375928846 0.91915187964423 0.25000000000000 79.904 > 8 88 Br 0.83830375928846 0.91915187964423 0.25000000000000 79.904 > 8 89 Br 0.33830375928846 0.41915187964423 0.58333333333333 79.904 > 8 90 Br 0.83830375928846 0.41915187964423 0.58333333333333 79.904 > 8 91 Br 0.33830375928846 0.91915187964423 0.58333333333333 79.904 > 8 92 Br 0.83830375928846 0.91915187964423 0.58333333333333 79.904 > 8 93 Br 0.33830375928846 0.41915187964423 0.91666666666667 79.904 > 8 94 Br 0.83830375928846 0.41915187964423 0.91666666666667 79.904 > 8 95 Br 0.33830375928846 0.91915187964423 0.91666666666667 79.904 > 8 96 Br 0.83830375928846 0.91915187964423 0.91666666666667 79.904 > 8 *97 Cs 0.33333333333333 0.16666666666667 0.25000000000000 132.905 > 9 98 Cs 0.83333333333333 0.16666666666667 0.25000000000000 132.905 > 9 99 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 > 9 100 Cs 0.83333333333333 0.66666666666667 0.25000000000000 132.905 > 9 101 Cs 0.33333333333333 0.16666666666667 0.58333333333333 132.905 > 9 102 Cs 0.83333333333333 0.16666666666667 0.58333333333333 132.905 > 9 103 Cs 0.33333333333333 0.66666666666667 0.58333333333333 132.905 > 9 104 Cs 0.83333333333333 0.66666666666667 0.58333333333333 132.905 > 9 105 Cs 0.33333333333333 0.16666666666667 0.91666666666667 132.905 > 9 106 Cs 0.83333333333333 0.16666666666667 0.91666666666667 132.905 > 9 107 Cs 0.33333333333333 0.66666666666667 0.91666666666667 132.905 > 9 108 Cs 0.83333333333333 0.66666666666667 0.91666666666667 132.905 > 9 109 Cs 0.16666666666667 0.33333333333333 0.08333333333333 132.905 > 10 110 Cs 0.66666666666667 0.33333333333333 0.08333333333333 132.905 > 10 111 Cs 0.16666666666667 0.83333333333333 0.08333333333333 132.905 > 10 112 Cs 0.66666666666667 0.83333333333333 0.08333333333333 132.905 > 10 113 Cs 0.16666666666667 0.33333333333333 0.41666666666667 132.905 > 10 114 Cs 0.66666666666667 0.33333333333333 0.41666666666667 132.905 > 10 115 Cs 0.16666666666667 0.83333333333333 0.41666666666667 132.905 > 10 116 Cs 0.66666666666667 0.83333333333333 0.41666666666667 132.905 > 10 117 Cs 0.16666666666667 0.33333333333333 0.75000000000000 132.905 > 10 118 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 > 10 119 Cs 0.16666666666667 0.83333333333333 0.75000000000000 132.905 > 10 120 Cs 0.66666666666667 0.83333333333333 0.75000000000000 132.905 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2210237 0.0000000 0.0000000 0.0000000 3.2210237 0.0000000 0.0000000 0.0000000 3.2694316 -------------------------- Born effective charges -------------------------- 1 Mg 1.8112555 0.0000000 0.0000000 0.0000000 1.8112555 0.0000000 0.0000000 0.0000000 2.4302518 2 Mg 1.8112555 0.0000000 0.0000000 0.0000000 1.8112555 0.0000000 0.0000000 0.0000000 2.4302518 3 Br -0.8625629 0.0000000 0.0000000 0.0000000 -1.3212378 0.0000000 0.0000000 0.0000000 -1.2456983 4 Br -1.2065691 0.1986121 0.0000000 0.1986121 -0.9772316 0.0000000 0.0000000 0.0000000 -1.2456983 5 Br -1.2065691 0.1986121 0.0000000 0.1986121 -0.9772316 0.0000000 0.0000000 0.0000000 -1.2456983 6 Br -0.8625629 0.0000000 0.0000000 0.0000000 -1.3212378 0.0000000 0.0000000 0.0000000 -1.2456983 7 Br -1.2065691 -0.1986121 0.0000000 -0.1986121 -0.9772316 0.0000000 0.0000000 0.0000000 -1.2456983 8 Br -1.2065691 -0.1986121 0.0000000 -0.1986121 -0.9772316 0.0000000 0.0000000 0.0000000 -1.2456983 9 Cs 1.4644455 0.0000000 0.0000000 0.0000000 1.4644455 0.0000000 0.0000000 0.0000000 1.3068431 10 Cs 1.4644455 0.0000000 0.0000000 0.0000000 1.4644455 0.0000000 0.0000000 0.0000000 1.3068431 ---------------------------------------------------------------------------- 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: 190 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): 0.030 Solver_block: 80 / 80 - Time: 0.261 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.341 --------------------------------- 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: 190 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 08:20:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:20:56]------------------------- 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 7.552535712181349 0.000000000000000 0.000000000000000 b -3.776267856090675 6.540687789738246 0.000000000000000 c 0.000000000000000 0.000000000000000 6.471155610000000 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 2 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 3 Br 0.16169624071154 0.32339248142307 0.75000000000000 79.904 4 Br 0.83830375928846 0.16169624071154 0.25000000000000 79.904 5 Br 0.16169624071154 0.83830375928846 0.75000000000000 79.904 6 Br 0.83830375928846 0.67660751857693 0.25000000000000 79.904 7 Br 0.32339248142307 0.16169624071154 0.25000000000000 79.904 8 Br 0.67660751857693 0.83830375928846 0.75000000000000 79.904 9 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 10 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.105071424362698 0.000000000000000 0.000000000000000 b -7.552535712181350 13.081375579476491 0.000000000000000 c 0.000000000000000 0.000000000000000 19.413466830000001 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.16666666666667 24.305 > 1 2 Mg 0.50000000000000 0.00000000000000 0.16666666666667 24.305 > 1 3 Mg 0.00000000000000 0.50000000000000 0.16666666666667 24.305 > 1 4 Mg 0.50000000000000 0.50000000000000 0.16666666666667 24.305 > 1 5 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 1 6 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 7 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 8 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 1 9 Mg 0.00000000000000 0.00000000000000 0.83333333333333 24.305 > 1 10 Mg 0.50000000000000 0.00000000000000 0.83333333333333 24.305 > 1 11 Mg 0.00000000000000 0.50000000000000 0.83333333333333 24.305 > 1 12 Mg 0.50000000000000 0.50000000000000 0.83333333333333 24.305 > 1 13 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 13 14 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 13 15 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 13 16 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 13 17 Mg 0.00000000000000 0.00000000000000 0.33333333333333 24.305 > 13 18 Mg 0.50000000000000 0.00000000000000 0.33333333333333 24.305 > 13 19 Mg 0.00000000000000 0.50000000000000 0.33333333333333 24.305 > 13 20 Mg 0.50000000000000 0.50000000000000 0.33333333333333 24.305 > 13 21 Mg 0.00000000000000 0.00000000000000 0.66666666666667 24.305 > 13 22 Mg 0.50000000000000 0.00000000000000 0.66666666666667 24.305 > 13 23 Mg 0.00000000000000 0.50000000000000 0.66666666666667 24.305 > 13 24 Mg 0.50000000000000 0.50000000000000 0.66666666666667 24.305 > 13 25 Br 0.08084812035577 0.16169624071154 0.25000000000000 79.904 > 25 26 Br 0.58084812035577 0.16169624071154 0.25000000000000 79.904 > 25 27 Br 0.08084812035577 0.66169624071154 0.25000000000000 79.904 > 25 28 Br 0.58084812035577 0.66169624071154 0.25000000000000 79.904 > 25 29 Br 0.08084812035577 0.16169624071154 0.58333333333333 79.904 > 25 30 Br 0.58084812035577 0.16169624071154 0.58333333333333 79.904 > 25 31 Br 0.08084812035577 0.66169624071154 0.58333333333333 79.904 > 25 32 Br 0.58084812035577 0.66169624071154 0.58333333333333 79.904 > 25 33 Br 0.08084812035577 0.16169624071154 0.91666666666667 79.904 > 25 34 Br 0.58084812035577 0.16169624071154 0.91666666666667 79.904 > 25 35 Br 0.08084812035577 0.66169624071154 0.91666666666667 79.904 > 25 36 Br 0.58084812035577 0.66169624071154 0.91666666666667 79.904 > 25 37 Br 0.41915187964423 0.08084812035577 0.08333333333333 79.904 > 37 38 Br 0.91915187964423 0.08084812035577 0.08333333333333 79.904 > 37 39 Br 0.41915187964423 0.58084812035577 0.08333333333333 79.904 > 37 40 Br 0.91915187964423 0.58084812035577 0.08333333333333 79.904 > 37 41 Br 0.41915187964423 0.08084812035577 0.41666666666667 79.904 > 37 42 Br 0.91915187964423 0.08084812035577 0.41666666666667 79.904 > 37 43 Br 0.41915187964423 0.58084812035577 0.41666666666667 79.904 > 37 44 Br 0.91915187964423 0.58084812035577 0.41666666666667 79.904 > 37 45 Br 0.41915187964423 0.08084812035577 0.75000000000000 79.904 > 37 46 Br 0.91915187964423 0.08084812035577 0.75000000000000 79.904 > 37 47 Br 0.41915187964423 0.58084812035577 0.75000000000000 79.904 > 37 48 Br 0.91915187964423 0.58084812035577 0.75000000000000 79.904 > 37 49 Br 0.08084812035577 0.41915187964423 0.25000000000000 79.904 > 49 50 Br 0.58084812035577 0.41915187964423 0.25000000000000 79.904 > 49 51 Br 0.08084812035577 0.91915187964423 0.25000000000000 79.904 > 49 52 Br 0.58084812035577 0.91915187964423 0.25000000000000 79.904 > 49 53 Br 0.08084812035577 0.41915187964423 0.58333333333333 79.904 > 49 54 Br 0.58084812035577 0.41915187964423 0.58333333333333 79.904 > 49 55 Br 0.08084812035577 0.91915187964423 0.58333333333333 79.904 > 49 56 Br 0.58084812035577 0.91915187964423 0.58333333333333 79.904 > 49 57 Br 0.08084812035577 0.41915187964423 0.91666666666667 79.904 > 49 58 Br 0.58084812035577 0.41915187964423 0.91666666666667 79.904 > 49 59 Br 0.08084812035577 0.91915187964423 0.91666666666667 79.904 > 49 60 Br 0.58084812035577 0.91915187964423 0.91666666666667 79.904 > 49 61 Br 0.41915187964423 0.33830375928846 0.08333333333333 79.904 > 61 62 Br 0.91915187964423 0.33830375928846 0.08333333333333 79.904 > 61 63 Br 0.41915187964423 0.83830375928846 0.08333333333333 79.904 > 61 64 Br 0.91915187964423 0.83830375928846 0.08333333333333 79.904 > 61 65 Br 0.41915187964423 0.33830375928846 0.41666666666667 79.904 > 61 66 Br 0.91915187964423 0.33830375928846 0.41666666666667 79.904 > 61 67 Br 0.41915187964423 0.83830375928846 0.41666666666667 79.904 > 61 68 Br 0.91915187964423 0.83830375928846 0.41666666666667 79.904 > 61 69 Br 0.41915187964423 0.33830375928846 0.75000000000000 79.904 > 61 70 Br 0.91915187964423 0.33830375928846 0.75000000000000 79.904 > 61 71 Br 0.41915187964423 0.83830375928846 0.75000000000000 79.904 > 61 72 Br 0.91915187964423 0.83830375928846 0.75000000000000 79.904 > 61 73 Br 0.16169624071154 0.08084812035577 0.08333333333333 79.904 > 73 74 Br 0.66169624071154 0.08084812035577 0.08333333333333 79.904 > 73 75 Br 0.16169624071154 0.58084812035577 0.08333333333333 79.904 > 73 76 Br 0.66169624071154 0.58084812035577 0.08333333333333 79.904 > 73 77 Br 0.16169624071154 0.08084812035577 0.41666666666667 79.904 > 73 78 Br 0.66169624071154 0.08084812035577 0.41666666666667 79.904 > 73 79 Br 0.16169624071154 0.58084812035577 0.41666666666667 79.904 > 73 80 Br 0.66169624071154 0.58084812035577 0.41666666666667 79.904 > 73 81 Br 0.16169624071154 0.08084812035577 0.75000000000000 79.904 > 73 82 Br 0.66169624071154 0.08084812035577 0.75000000000000 79.904 > 73 83 Br 0.16169624071154 0.58084812035577 0.75000000000000 79.904 > 73 84 Br 0.66169624071154 0.58084812035577 0.75000000000000 79.904 > 73 85 Br 0.33830375928846 0.41915187964423 0.25000000000000 79.904 > 85 86 Br 0.83830375928846 0.41915187964423 0.25000000000000 79.904 > 85 87 Br 0.33830375928846 0.91915187964423 0.25000000000000 79.904 > 85 88 Br 0.83830375928846 0.91915187964423 0.25000000000000 79.904 > 85 89 Br 0.33830375928846 0.41915187964423 0.58333333333333 79.904 > 85 90 Br 0.83830375928846 0.41915187964423 0.58333333333333 79.904 > 85 91 Br 0.33830375928846 0.91915187964423 0.58333333333333 79.904 > 85 92 Br 0.83830375928846 0.91915187964423 0.58333333333333 79.904 > 85 93 Br 0.33830375928846 0.41915187964423 0.91666666666667 79.904 > 85 94 Br 0.83830375928846 0.41915187964423 0.91666666666667 79.904 > 85 95 Br 0.33830375928846 0.91915187964423 0.91666666666667 79.904 > 85 96 Br 0.83830375928846 0.91915187964423 0.91666666666667 79.904 > 85 97 Cs 0.33333333333333 0.16666666666667 0.25000000000000 132.905 > 97 98 Cs 0.83333333333333 0.16666666666667 0.25000000000000 132.905 > 97 99 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 > 97 100 Cs 0.83333333333333 0.66666666666667 0.25000000000000 132.905 > 97 101 Cs 0.33333333333333 0.16666666666667 0.58333333333333 132.905 > 97 102 Cs 0.83333333333333 0.16666666666667 0.58333333333333 132.905 > 97 103 Cs 0.33333333333333 0.66666666666667 0.58333333333333 132.905 > 97 104 Cs 0.83333333333333 0.66666666666667 0.58333333333333 132.905 > 97 105 Cs 0.33333333333333 0.16666666666667 0.91666666666667 132.905 > 97 106 Cs 0.83333333333333 0.16666666666667 0.91666666666667 132.905 > 97 107 Cs 0.33333333333333 0.66666666666667 0.91666666666667 132.905 > 97 108 Cs 0.83333333333333 0.66666666666667 0.91666666666667 132.905 > 97 109 Cs 0.16666666666667 0.33333333333333 0.08333333333333 132.905 > 109 110 Cs 0.66666666666667 0.33333333333333 0.08333333333333 132.905 > 109 111 Cs 0.16666666666667 0.83333333333333 0.08333333333333 132.905 > 109 112 Cs 0.66666666666667 0.83333333333333 0.08333333333333 132.905 > 109 113 Cs 0.16666666666667 0.33333333333333 0.41666666666667 132.905 > 109 114 Cs 0.66666666666667 0.33333333333333 0.41666666666667 132.905 > 109 115 Cs 0.16666666666667 0.83333333333333 0.41666666666667 132.905 > 109 116 Cs 0.66666666666667 0.83333333333333 0.41666666666667 132.905 > 109 117 Cs 0.16666666666667 0.33333333333333 0.75000000000000 132.905 > 109 118 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 > 109 119 Cs 0.16666666666667 0.83333333333333 0.75000000000000 132.905 > 109 120 Cs 0.66666666666667 0.83333333333333 0.75000000000000 132.905 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2210237 0.0000000 0.0000000 0.0000000 3.2210237 0.0000000 0.0000000 0.0000000 3.2694316 -------------------------- Born effective charges -------------------------- 1 Mg 1.8112555 0.0000000 0.0000000 0.0000000 1.8112555 0.0000000 0.0000000 0.0000000 2.4302518 2 Mg 1.8112555 0.0000000 0.0000000 0.0000000 1.8112555 0.0000000 0.0000000 0.0000000 2.4302518 3 Br -0.8625629 0.0000000 0.0000000 0.0000000 -1.3212378 0.0000000 0.0000000 0.0000000 -1.2456983 4 Br -1.2065691 0.1986121 0.0000000 0.1986121 -0.9772316 0.0000000 0.0000000 0.0000000 -1.2456983 5 Br -1.2065691 0.1986121 0.0000000 0.1986121 -0.9772316 0.0000000 0.0000000 0.0000000 -1.2456983 6 Br -0.8625629 0.0000000 0.0000000 0.0000000 -1.3212378 0.0000000 0.0000000 0.0000000 -1.2456983 7 Br -1.2065691 -0.1986121 0.0000000 -0.1986121 -0.9772316 0.0000000 0.0000000 0.0000000 -1.2456983 8 Br -1.2065691 -0.1986121 0.0000000 -0.1986121 -0.9772316 0.0000000 0.0000000 0.0000000 -1.2456983 9 Cs 1.4644455 0.0000000 0.0000000 0.0000000 1.4644455 0.0000000 0.0000000 0.0000000 1.3068431 10 Cs 1.4644455 0.0000000 0.0000000 0.0000000 1.4644455 0.0000000 0.0000000 0.0000000 1.3068431 ---------------------------------------------------------------------------- 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 (xyx) -0.00000001 (xyx) -0.00000001 (xxy) 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 08:21:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:21:04]------------------------- 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 7.552535712181349 0.000000000000000 0.000000000000000 b -3.776267856090675 6.540687789738246 0.000000000000000 c 0.000000000000000 0.000000000000000 6.471155610000000 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 2 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 3 Br 0.16169624071154 0.32339248142307 0.75000000000000 79.904 4 Br 0.83830375928846 0.16169624071154 0.25000000000000 79.904 5 Br 0.16169624071154 0.83830375928846 0.75000000000000 79.904 6 Br 0.83830375928846 0.67660751857693 0.25000000000000 79.904 7 Br 0.32339248142307 0.16169624071154 0.25000000000000 79.904 8 Br 0.67660751857693 0.83830375928846 0.75000000000000 79.904 9 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 10 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.105071424362698 0.000000000000000 0.000000000000000 b -7.552535712181350 13.081375579476491 0.000000000000000 c 0.000000000000000 0.000000000000000 19.413466830000001 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.16666666666667 24.305 > 1 2 Mg 0.50000000000000 0.00000000000000 0.16666666666667 24.305 > 1 3 Mg 0.00000000000000 0.50000000000000 0.16666666666667 24.305 > 1 4 Mg 0.50000000000000 0.50000000000000 0.16666666666667 24.305 > 1 5 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 1 6 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 7 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 8 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 1 9 Mg 0.00000000000000 0.00000000000000 0.83333333333333 24.305 > 1 10 Mg 0.50000000000000 0.00000000000000 0.83333333333333 24.305 > 1 11 Mg 0.00000000000000 0.50000000000000 0.83333333333333 24.305 > 1 12 Mg 0.50000000000000 0.50000000000000 0.83333333333333 24.305 > 1 13 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 13 14 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 13 15 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 13 16 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 13 17 Mg 0.00000000000000 0.00000000000000 0.33333333333333 24.305 > 13 18 Mg 0.50000000000000 0.00000000000000 0.33333333333333 24.305 > 13 19 Mg 0.00000000000000 0.50000000000000 0.33333333333333 24.305 > 13 20 Mg 0.50000000000000 0.50000000000000 0.33333333333333 24.305 > 13 21 Mg 0.00000000000000 0.00000000000000 0.66666666666667 24.305 > 13 22 Mg 0.50000000000000 0.00000000000000 0.66666666666667 24.305 > 13 23 Mg 0.00000000000000 0.50000000000000 0.66666666666667 24.305 > 13 24 Mg 0.50000000000000 0.50000000000000 0.66666666666667 24.305 > 13 25 Br 0.08084812035577 0.16169624071154 0.25000000000000 79.904 > 25 26 Br 0.58084812035577 0.16169624071154 0.25000000000000 79.904 > 25 27 Br 0.08084812035577 0.66169624071154 0.25000000000000 79.904 > 25 28 Br 0.58084812035577 0.66169624071154 0.25000000000000 79.904 > 25 29 Br 0.08084812035577 0.16169624071154 0.58333333333333 79.904 > 25 30 Br 0.58084812035577 0.16169624071154 0.58333333333333 79.904 > 25 31 Br 0.08084812035577 0.66169624071154 0.58333333333333 79.904 > 25 32 Br 0.58084812035577 0.66169624071154 0.58333333333333 79.904 > 25 33 Br 0.08084812035577 0.16169624071154 0.91666666666667 79.904 > 25 34 Br 0.58084812035577 0.16169624071154 0.91666666666667 79.904 > 25 35 Br 0.08084812035577 0.66169624071154 0.91666666666667 79.904 > 25 36 Br 0.58084812035577 0.66169624071154 0.91666666666667 79.904 > 25 37 Br 0.41915187964423 0.08084812035577 0.08333333333333 79.904 > 37 38 Br 0.91915187964423 0.08084812035577 0.08333333333333 79.904 > 37 39 Br 0.41915187964423 0.58084812035577 0.08333333333333 79.904 > 37 40 Br 0.91915187964423 0.58084812035577 0.08333333333333 79.904 > 37 41 Br 0.41915187964423 0.08084812035577 0.41666666666667 79.904 > 37 42 Br 0.91915187964423 0.08084812035577 0.41666666666667 79.904 > 37 43 Br 0.41915187964423 0.58084812035577 0.41666666666667 79.904 > 37 44 Br 0.91915187964423 0.58084812035577 0.41666666666667 79.904 > 37 45 Br 0.41915187964423 0.08084812035577 0.75000000000000 79.904 > 37 46 Br 0.91915187964423 0.08084812035577 0.75000000000000 79.904 > 37 47 Br 0.41915187964423 0.58084812035577 0.75000000000000 79.904 > 37 48 Br 0.91915187964423 0.58084812035577 0.75000000000000 79.904 > 37 49 Br 0.08084812035577 0.41915187964423 0.25000000000000 79.904 > 49 50 Br 0.58084812035577 0.41915187964423 0.25000000000000 79.904 > 49 51 Br 0.08084812035577 0.91915187964423 0.25000000000000 79.904 > 49 52 Br 0.58084812035577 0.91915187964423 0.25000000000000 79.904 > 49 53 Br 0.08084812035577 0.41915187964423 0.58333333333333 79.904 > 49 54 Br 0.58084812035577 0.41915187964423 0.58333333333333 79.904 > 49 55 Br 0.08084812035577 0.91915187964423 0.58333333333333 79.904 > 49 56 Br 0.58084812035577 0.91915187964423 0.58333333333333 79.904 > 49 57 Br 0.08084812035577 0.41915187964423 0.91666666666667 79.904 > 49 58 Br 0.58084812035577 0.41915187964423 0.91666666666667 79.904 > 49 59 Br 0.08084812035577 0.91915187964423 0.91666666666667 79.904 > 49 60 Br 0.58084812035577 0.91915187964423 0.91666666666667 79.904 > 49 61 Br 0.41915187964423 0.33830375928846 0.08333333333333 79.904 > 61 62 Br 0.91915187964423 0.33830375928846 0.08333333333333 79.904 > 61 63 Br 0.41915187964423 0.83830375928846 0.08333333333333 79.904 > 61 64 Br 0.91915187964423 0.83830375928846 0.08333333333333 79.904 > 61 65 Br 0.41915187964423 0.33830375928846 0.41666666666667 79.904 > 61 66 Br 0.91915187964423 0.33830375928846 0.41666666666667 79.904 > 61 67 Br 0.41915187964423 0.83830375928846 0.41666666666667 79.904 > 61 68 Br 0.91915187964423 0.83830375928846 0.41666666666667 79.904 > 61 69 Br 0.41915187964423 0.33830375928846 0.75000000000000 79.904 > 61 70 Br 0.91915187964423 0.33830375928846 0.75000000000000 79.904 > 61 71 Br 0.41915187964423 0.83830375928846 0.75000000000000 79.904 > 61 72 Br 0.91915187964423 0.83830375928846 0.75000000000000 79.904 > 61 73 Br 0.16169624071154 0.08084812035577 0.08333333333333 79.904 > 73 74 Br 0.66169624071154 0.08084812035577 0.08333333333333 79.904 > 73 75 Br 0.16169624071154 0.58084812035577 0.08333333333333 79.904 > 73 76 Br 0.66169624071154 0.58084812035577 0.08333333333333 79.904 > 73 77 Br 0.16169624071154 0.08084812035577 0.41666666666667 79.904 > 73 78 Br 0.66169624071154 0.08084812035577 0.41666666666667 79.904 > 73 79 Br 0.16169624071154 0.58084812035577 0.41666666666667 79.904 > 73 80 Br 0.66169624071154 0.58084812035577 0.41666666666667 79.904 > 73 81 Br 0.16169624071154 0.08084812035577 0.75000000000000 79.904 > 73 82 Br 0.66169624071154 0.08084812035577 0.75000000000000 79.904 > 73 83 Br 0.16169624071154 0.58084812035577 0.75000000000000 79.904 > 73 84 Br 0.66169624071154 0.58084812035577 0.75000000000000 79.904 > 73 85 Br 0.33830375928846 0.41915187964423 0.25000000000000 79.904 > 85 86 Br 0.83830375928846 0.41915187964423 0.25000000000000 79.904 > 85 87 Br 0.33830375928846 0.91915187964423 0.25000000000000 79.904 > 85 88 Br 0.83830375928846 0.91915187964423 0.25000000000000 79.904 > 85 89 Br 0.33830375928846 0.41915187964423 0.58333333333333 79.904 > 85 90 Br 0.83830375928846 0.41915187964423 0.58333333333333 79.904 > 85 91 Br 0.33830375928846 0.91915187964423 0.58333333333333 79.904 > 85 92 Br 0.83830375928846 0.91915187964423 0.58333333333333 79.904 > 85 93 Br 0.33830375928846 0.41915187964423 0.91666666666667 79.904 > 85 94 Br 0.83830375928846 0.41915187964423 0.91666666666667 79.904 > 85 95 Br 0.33830375928846 0.91915187964423 0.91666666666667 79.904 > 85 96 Br 0.83830375928846 0.91915187964423 0.91666666666667 79.904 > 85 97 Cs 0.33333333333333 0.16666666666667 0.25000000000000 132.905 > 97 98 Cs 0.83333333333333 0.16666666666667 0.25000000000000 132.905 > 97 99 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 > 97 100 Cs 0.83333333333333 0.66666666666667 0.25000000000000 132.905 > 97 101 Cs 0.33333333333333 0.16666666666667 0.58333333333333 132.905 > 97 102 Cs 0.83333333333333 0.16666666666667 0.58333333333333 132.905 > 97 103 Cs 0.33333333333333 0.66666666666667 0.58333333333333 132.905 > 97 104 Cs 0.83333333333333 0.66666666666667 0.58333333333333 132.905 > 97 105 Cs 0.33333333333333 0.16666666666667 0.91666666666667 132.905 > 97 106 Cs 0.83333333333333 0.16666666666667 0.91666666666667 132.905 > 97 107 Cs 0.33333333333333 0.66666666666667 0.91666666666667 132.905 > 97 108 Cs 0.83333333333333 0.66666666666667 0.91666666666667 132.905 > 97 109 Cs 0.16666666666667 0.33333333333333 0.08333333333333 132.905 > 109 110 Cs 0.66666666666667 0.33333333333333 0.08333333333333 132.905 > 109 111 Cs 0.16666666666667 0.83333333333333 0.08333333333333 132.905 > 109 112 Cs 0.66666666666667 0.83333333333333 0.08333333333333 132.905 > 109 113 Cs 0.16666666666667 0.33333333333333 0.41666666666667 132.905 > 109 114 Cs 0.66666666666667 0.33333333333333 0.41666666666667 132.905 > 109 115 Cs 0.16666666666667 0.83333333333333 0.41666666666667 132.905 > 109 116 Cs 0.66666666666667 0.83333333333333 0.41666666666667 132.905 > 109 117 Cs 0.16666666666667 0.33333333333333 0.75000000000000 132.905 > 109 118 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 > 109 119 Cs 0.16666666666667 0.83333333333333 0.75000000000000 132.905 > 109 120 Cs 0.66666666666667 0.83333333333333 0.75000000000000 132.905 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2210237 0.0000000 0.0000000 0.0000000 3.2210237 0.0000000 0.0000000 0.0000000 3.2694316 -------------------------- Born effective charges -------------------------- 1 Mg 1.8112555 0.0000000 0.0000000 0.0000000 1.8112555 0.0000000 0.0000000 0.0000000 2.4302518 2 Mg 1.8112555 0.0000000 0.0000000 0.0000000 1.8112555 0.0000000 0.0000000 0.0000000 2.4302518 3 Br -0.8625629 0.0000000 0.0000000 0.0000000 -1.3212378 0.0000000 0.0000000 0.0000000 -1.2456983 4 Br -1.2065691 0.1986121 0.0000000 0.1986121 -0.9772316 0.0000000 0.0000000 0.0000000 -1.2456983 5 Br -1.2065691 0.1986121 0.0000000 0.1986121 -0.9772316 0.0000000 0.0000000 0.0000000 -1.2456983 6 Br -0.8625629 0.0000000 0.0000000 0.0000000 -1.3212378 0.0000000 0.0000000 0.0000000 -1.2456983 7 Br -1.2065691 -0.1986121 0.0000000 -0.1986121 -0.9772316 0.0000000 0.0000000 0.0000000 -1.2456983 8 Br -1.2065691 -0.1986121 0.0000000 -0.1986121 -0.9772316 0.0000000 0.0000000 0.0000000 -1.2456983 9 Cs 1.4644455 0.0000000 0.0000000 0.0000000 1.4644455 0.0000000 0.0000000 0.0000000 1.3068431 10 Cs 1.4644455 0.0000000 0.0000000 0.0000000 1.4644455 0.0000000 0.0000000 0.0000000 1.3068431 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xyx) -0.00000001 (xyx) -0.00000001 (xxy) 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: 0.61, 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 0.771 ( 0.000 0.000 0.000) 0.000 0.785 ( 0.000 0.000 0.000) 0.000 1.069 ( 0.000 0.000 0.000) 0.000 1.245 ( 0.000 0.000 0.000) 0.000 1.245 ( 0.000 0.000 0.000) 0.000 1.521 ( 0.000 0.000 0.000) 0.000 1.521 ( 0.000 0.000 0.000) 0.000 1.874 ( 0.000 0.000 0.000) 0.000 2.242 ( 0.000 0.000 0.000) 0.000 2.242 ( 0.000 0.000 0.000) 0.000 2.362 ( 0.000 0.000 0.000) 0.000 2.362 ( 0.000 0.000 0.000) 0.000 2.592 ( 0.000 0.000 0.000) 0.000 2.592 ( 0.000 0.000 0.000) 0.000 2.992 ( 0.000 0.000 0.000) 0.000 2.992 ( 0.000 0.000 0.000) 0.000 3.357 ( 0.000 0.000 0.000) 0.000 3.357 ( 0.000 0.000 0.000) 0.000 3.769 ( 0.000 0.000 0.000) 0.000 3.986 ( 0.000 0.000 0.000) 0.000 4.577 ( 0.000 0.000 0.000) 0.000 5.634 ( 0.000 0.000 0.000) 0.000 5.634 ( 0.000 0.000 0.000) 0.000 6.216 ( 0.000 0.000 0.000) 0.000 7.886 ( 0.000 0.000 0.000) 0.000 7.886 ( 0.000 0.000 0.000) 0.000 9.859 ( 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.095 ( 4.278 2.470 0.000) 4.940 0.277 ( 12.220 7.055 0.000) 14.110 0.504 ( 22.136 12.780 0.000) 25.561 0.766 ( -0.550 -0.318 0.000) 0.635 0.773 ( -1.032 -0.596 0.000) 1.192 1.091 ( 1.672 0.965 0.000) 1.931 1.247 ( 0.476 0.275 0.000) 0.549 1.262 ( 1.432 0.827 0.000) 1.654 1.535 ( 1.057 0.610 0.000) 1.220 1.897 ( 2.084 1.203 0.000) 2.406 2.028 ( -1.752 -1.012 0.000) 2.024 2.240 ( -0.170 -0.098 0.000) 0.196 2.247 ( 0.443 0.256 0.000) 0.512 2.362 ( 0.013 0.007 0.000) 0.015 2.385 ( 1.976 1.141 0.000) 2.281 2.594 ( 0.130 0.075 0.000) 0.150 2.597 ( 0.452 0.261 0.000) 0.522 2.982 ( -0.938 -0.542 0.000) 1.083 3.034 ( 0.224 0.129 0.000) 0.259 3.350 ( -0.596 -0.344 0.000) 0.689 3.394 ( 3.315 1.914 0.000) 3.827 3.767 ( -0.176 -0.102 0.000) 0.203 3.976 ( -0.860 -0.496 0.000) 0.993 4.564 ( -1.117 -0.645 0.000) 1.290 5.633 ( -0.069 -0.040 0.000) 0.080 5.635 ( 0.046 0.026 0.000) 0.053 6.215 ( -0.057 -0.033 0.000) 0.066 7.883 ( -0.314 -0.181 0.000) 0.363 8.764 ( -1.341 -0.774 0.000) 1.548 9.810 ( -4.205 -2.428 0.000) 4.855 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.187 ( 3.978 2.297 0.000) 4.593 0.532 ( 10.764 6.215 0.000) 12.430 0.735 ( -1.947 -1.124 0.000) 2.248 0.756 ( -0.582 -0.336 0.000) 0.672 0.962 ( 19.009 10.975 0.000) 21.950 1.110 ( -0.657 -0.379 0.000) 0.759 1.286 ( 3.318 1.916 0.000) 3.831 1.300 ( 1.832 1.058 0.000) 2.116 1.553 ( 0.278 0.160 0.000) 0.321 1.962 ( 3.596 2.076 0.000) 4.152 1.969 ( -3.676 -2.122 0.000) 4.245 2.235 ( -0.236 -0.136 0.000) 0.273 2.260 ( 0.624 0.360 0.000) 0.720 2.362 ( -0.015 -0.009 0.000) 0.017 2.439 ( 2.662 1.537 0.000) 3.074 2.597 ( 0.180 0.104 0.000) 0.208 2.610 ( 0.613 0.354 0.000) 0.708 2.954 ( -1.521 -0.878 0.000) 1.756 3.041 ( 0.352 0.203 0.000) 0.407 3.332 ( -0.882 -0.509 0.000) 1.018 3.494 ( 5.375 3.103 0.000) 6.206 3.762 ( -0.241 -0.139 0.000) 0.278 3.948 ( -1.689 -0.975 0.000) 1.950 4.532 ( -1.680 -0.970 0.000) 1.940 5.631 ( -0.098 -0.056 0.000) 0.113 5.636 ( 0.064 0.037 0.000) 0.074 6.214 ( -0.081 -0.047 0.000) 0.094 7.874 ( -0.421 -0.243 0.000) 0.486 8.723 ( -2.282 -1.317 0.000) 2.635 9.693 ( -5.758 -3.324 0.000) 6.649 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.264 ( 2.767 1.598 0.000) 3.195 0.691 ( -1.771 -1.023 0.000) 2.045 0.745 ( -0.386 -0.223 0.000) 0.446 0.745 ( 8.345 4.818 0.000) 9.636 1.061 ( -3.426 -1.978 0.000) 3.956 1.297 ( 6.272 3.621 0.000) 7.243 1.370 ( 9.193 5.308 0.000) 10.615 1.380 ( 4.655 2.688 0.000) 5.376 1.538 ( -1.682 -0.971 0.000) 1.942 1.862 ( -6.102 -3.523 0.000) 7.046 2.040 ( 2.980 1.721 0.000) 3.441 2.231 ( -0.165 -0.095 0.000) 0.190 2.272 ( 0.438 0.253 0.000) 0.506 2.361 ( -0.053 -0.031 0.000) 0.061 2.493 ( 1.983 1.145 0.000) 2.290 2.601 ( 0.125 0.072 0.000) 0.144 2.622 ( 0.415 0.240 0.000) 0.479 2.921 ( -1.261 -0.728 0.000) 1.456 3.048 ( 0.188 0.109 0.000) 0.217 3.315 ( -0.654 -0.378 0.000) 0.756 3.613 ( 4.930 2.847 0.000) 5.693 3.757 ( -0.164 -0.095 0.000) 0.190 3.904 ( -2.164 -1.250 0.000) 2.499 4.498 ( -1.262 -0.729 0.000) 1.457 5.629 ( -0.069 -0.040 0.000) 0.080 5.637 ( 0.045 0.026 0.000) 0.052 6.212 ( -0.057 -0.033 0.000) 0.066 7.866 ( -0.281 -0.163 0.000) 0.325 8.672 ( -1.967 -1.136 0.000) 2.271 9.582 ( -3.872 -2.236 0.000) 4.471 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.297 ( 0.000 0.000 0.000) 0.000 0.669 ( 0.000 0.000 0.000) 0.000 0.740 ( 0.000 0.000 0.000) 0.000 0.866 ( 0.000 0.000 0.000) 0.000 0.995 ( -0.000 -0.000 0.000) 0.000 1.330 ( 0.000 0.000 0.000) 0.000 1.464 ( 0.000 0.000 0.000) 0.000 1.488 ( -0.000 -0.000 0.000) 0.000 1.558 ( 0.000 0.000 0.000) 0.000 1.745 ( -0.000 -0.000 0.000) 0.000 2.076 ( 0.000 0.000 0.000) 0.000 2.229 ( 0.000 0.000 0.000) 0.000 2.277 ( 0.000 0.000 0.000) 0.000 2.360 ( 0.000 0.000 0.000) 0.000 2.517 ( 0.000 0.000 0.000) 0.000 2.602 ( 0.000 0.000 0.000) 0.000 2.626 ( 0.000 0.000 0.000) 0.000 2.906 ( 0.000 0.000 0.000) 0.000 3.050 ( 0.000 0.000 0.000) 0.000 3.307 ( 0.000 0.000 0.000) 0.000 3.678 ( 0.000 0.000 0.000) 0.000 3.755 ( 0.000 0.000 0.000) 0.000 3.872 ( 0.000 0.000 0.000) 0.000 4.483 ( 0.000 0.000 0.000) 0.000 5.629 ( 0.000 0.000 0.000) 0.000 5.638 ( 0.000 0.000 0.000) 0.000 6.211 ( 0.000 0.000 0.000) 0.000 7.863 ( 0.000 0.000 0.000) 0.000 8.649 ( 0.000 0.000 0.000) 0.000 9.537 ( 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.163 ( 2.384 4.129 0.000) 4.768 0.480 ( 7.046 12.204 0.000) 14.092 0.750 ( -0.943 -1.633 0.000) 1.886 0.756 ( -0.435 -0.753 0.000) 0.869 0.839 ( 11.233 19.456 0.000) 22.465 1.116 ( 0.605 1.047 0.000) 1.209 1.259 ( 0.503 0.871 0.000) 1.006 1.294 ( 1.682 2.913 0.000) 3.364 1.563 ( 0.982 1.700 0.000) 1.963 1.912 ( -0.145 -0.251 0.000) 0.290 2.006 ( -0.322 -0.558 0.000) 0.644 2.238 ( -0.072 -0.125 0.000) 0.144 2.255 ( 0.290 0.503 0.000) 0.581 2.364 ( 0.060 0.104 0.000) 0.120 2.422 ( 1.427 2.472 0.000) 2.854 2.597 ( 0.135 0.234 0.000) 0.270 2.606 ( 0.323 0.560 0.000) 0.647 2.964 ( -0.712 -1.233 0.000) 1.423 3.038 ( 0.132 0.228 0.000) 0.264 3.366 ( 0.334 0.578 0.000) 0.668 3.433 ( 2.021 3.501 0.000) 4.043 3.763 ( -0.138 -0.239 0.000) 0.276 3.957 ( -0.865 -1.498 0.000) 1.730 4.542 ( -0.942 -1.631 0.000) 1.883 5.632 ( -0.044 -0.077 0.000) 0.089 5.635 ( 0.025 0.044 0.000) 0.051 6.214 ( -0.046 -0.080 0.000) 0.092 7.888 ( 0.460 0.796 0.000) 0.919 8.728 ( -1.684 -2.917 0.000) 3.369 9.725 ( -3.421 -5.924 0.000) 6.841 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.241 ( 2.559 3.061 0.000) 3.990 0.706 ( 6.442 10.880 0.000) 12.644 0.712 ( -1.743 -1.199 0.000) 2.116 0.742 ( -0.157 -1.083 0.000) 1.094 1.105 ( -2.490 0.464 0.000) 2.533 1.197 ( 12.506 11.726 0.000) 17.144 1.294 ( 2.700 0.413 0.000) 2.732 1.365 ( 2.507 4.276 0.000) 4.957 1.576 ( -1.716 1.479 0.000) 2.265 1.867 ( -1.443 -6.230 0.000) 6.395 2.028 ( 1.225 2.667 0.000) 2.935 2.235 ( -0.230 0.165 0.000) 0.283 2.265 ( 0.489 0.134 0.000) 0.507 2.367 ( -0.087 0.549 0.000) 0.556 2.469 ( 1.814 1.227 0.000) 2.190 2.601 ( 0.084 0.332 0.000) 0.342 2.617 ( 0.431 0.315 0.000) 0.533 2.939 ( -1.173 -0.502 0.000) 1.276 3.040 ( 0.163 -0.492 0.000) 0.518 3.361 ( -2.470 3.030 0.000) 3.909 3.530 ( 6.136 1.049 0.000) 6.225 3.759 ( -0.157 -0.187 0.000) 0.244 3.920 ( -1.590 -1.939 0.000) 2.508 4.508 ( -1.170 -1.458 0.000) 1.870 5.631 ( -0.077 -0.014 0.000) 0.078 5.636 ( 0.054 -0.013 0.000) 0.056 6.212 ( -0.054 -0.066 0.000) 0.086 7.911 ( -0.739 4.339 0.000) 4.402 8.659 ( -1.457 -5.347 0.000) 5.542 9.607 ( -3.639 -5.196 0.000) 6.344 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.295 ( 1.028 1.532 0.000) 1.845 0.679 ( -1.132 -0.227 0.000) 1.155 0.732 ( 0.292 -1.046 0.000) 1.086 0.891 ( 3.657 9.589 0.000) 10.263 1.035 ( -5.388 -0.619 0.000) 5.423 1.335 ( 1.012 0.887 0.000) 1.346 1.435 ( 4.366 3.078 0.000) 5.342 1.481 ( 7.684 4.112 0.000) 8.715 1.537 ( -3.282 0.615 0.000) 3.339 1.760 ( -3.511 -5.776 0.000) 6.759 2.070 ( 1.055 1.035 0.000) 1.478 2.234 ( -0.299 0.419 0.000) 0.515 2.272 ( 0.401 -0.289 0.000) 0.494 2.371 ( -0.471 1.161 0.000) 1.253 2.498 ( 1.392 -0.798 0.000) 1.604 2.605 ( -0.087 0.347 0.000) 0.358 2.624 ( 0.254 -0.014 0.000) 0.254 2.921 ( -1.061 0.855 0.000) 1.362 3.036 ( 0.538 -1.382 0.000) 1.483 3.352 ( -2.619 3.977 0.000) 4.762 3.626 ( 4.713 -1.465 0.000) 4.936 3.755 ( -0.057 -0.086 0.000) 0.103 3.876 ( -1.182 -1.513 0.000) 1.920 4.482 ( -0.415 -0.793 0.000) 0.895 5.630 ( -0.069 0.059 0.000) 0.091 5.637 ( 0.060 -0.071 0.000) 0.093 6.211 ( -0.019 -0.034 0.000) 0.039 7.938 ( -3.360 7.705 0.000) 8.406 8.596 ( 1.608 -6.914 0.000) 7.099 9.527 ( -0.838 -3.142 0.000) 3.252 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.294 ( 1.293 2.239 0.000) 2.586 0.692 ( -0.464 -0.803 0.000) 0.927 0.720 ( -0.603 -1.045 0.000) 1.207 0.906 ( 5.179 8.970 0.000) 10.358 1.113 ( 0.158 0.274 0.000) 0.317 1.293 ( 0.398 0.690 0.000) 0.796 1.410 ( 4.955 8.582 0.000) 9.910 1.443 ( 2.130 3.689 0.000) 4.260 1.581 ( -0.761 -1.319 0.000) 1.522 1.750 ( -3.084 -5.342 0.000) 6.168 2.066 ( 0.779 1.349 0.000) 1.558 2.241 ( 0.199 0.345 0.000) 0.399 2.264 ( -0.083 -0.143 0.000) 0.165 2.385 ( 0.789 1.367 0.000) 1.578 2.477 ( -0.252 -0.436 0.000) 0.503 2.609 ( 0.206 0.357 0.000) 0.412 2.621 ( 0.056 0.097 0.000) 0.112 2.939 ( 0.319 0.552 0.000) 0.637 3.021 ( -0.822 -1.424 0.000) 1.644 3.422 ( 1.526 2.644 0.000) 3.053 3.549 ( 0.663 1.148 0.000) 1.325 3.756 ( -0.073 -0.126 0.000) 0.145 3.879 ( -1.230 -2.131 0.000) 2.461 4.482 ( -0.632 -1.095 0.000) 1.264 5.631 ( 0.022 0.038 0.000) 0.043 5.636 ( -0.032 -0.056 0.000) 0.065 6.211 ( -0.027 -0.047 0.000) 0.054 8.031 ( 4.355 7.543 0.000) 8.709 8.527 ( -4.593 -7.956 0.000) 9.187 9.516 ( -2.172 -3.762 0.000) 4.345 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.317 ( -0.355 0.614 0.000) 0.709 0.684 ( -0.421 0.730 0.000) 0.843 0.709 ( 0.727 -1.259 0.000) 1.454 1.004 ( -0.299 0.518 0.000) 0.598 1.113 ( -5.388 9.332 0.000) 10.776 1.301 ( 2.997 -5.191 0.000) 5.994 1.480 ( -1.268 2.195 0.000) 2.535 1.526 ( 0.256 -0.443 0.000) 0.512 1.536 ( -0.120 0.208 0.000) 0.240 1.690 ( 0.693 -1.200 0.000) 1.386 2.079 ( -0.055 0.095 0.000) 0.109 2.245 ( -0.399 0.691 0.000) 0.798 2.262 ( 0.371 -0.643 0.000) 0.743 2.406 ( -1.280 2.217 0.000) 2.560 2.465 ( 1.313 -2.274 0.000) 2.626 2.613 ( -0.235 0.407 0.000) 0.470 2.621 ( 0.153 -0.265 0.000) 0.305 2.950 ( -1.083 1.875 0.000) 2.165 3.001 ( 1.159 -2.008 0.000) 2.319 3.448 ( -3.103 5.374 0.000) 6.205 3.565 ( 2.560 -4.435 0.000) 5.121 3.754 ( 0.019 -0.033 0.000) 0.038 3.854 ( 0.351 -0.608 0.000) 0.702 4.471 ( 0.200 -0.346 0.000) 0.399 5.632 ( -0.072 0.124 0.000) 0.143 5.635 ( 0.074 -0.129 0.000) 0.149 6.211 ( 0.008 -0.014 0.000) 0.016 8.135 ( -6.537 11.322 0.000) 13.073 8.419 ( 6.086 -10.540 0.000) 12.171 9.479 ( 0.858 -1.487 0.000) 1.717 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.137 ( 0.000 0.000 8.620) 8.620 0.137 ( 0.000 0.000 8.620) 8.620 0.568 ( 0.000 0.000 24.389) 24.389 0.781 ( 0.000 0.000 1.005) 1.005 1.116 ( -0.000 -0.000 4.753) 4.753 1.232 ( 0.000 -0.000 -1.392) 1.392 1.232 ( 0.000 0.000 -1.392) 1.392 1.342 ( -0.000 0.000 8.659) 8.659 1.516 ( 0.000 -0.000 -0.378) 0.378 1.516 ( -0.000 -0.000 -0.378) 0.378 1.853 ( -0.000 0.000 -2.214) 2.214 2.182 ( -0.000 0.000 -13.156) 13.156 2.182 ( 0.000 -0.000 -13.156) 13.156 2.275 ( 0.000 -0.000 3.436) 3.436 2.275 ( 0.000 0.000 3.436) 3.436 2.739 ( 0.000 0.000 9.792) 9.792 2.739 ( 0.000 0.000 9.792) 9.792 3.007 ( 0.000 0.000 1.386) 1.386 3.007 ( 0.000 0.000 1.386) 1.386 3.302 ( -0.000 -0.000 -5.495) 5.495 3.302 ( 0.000 0.000 -5.495) 5.495 3.629 ( 0.000 0.000 -11.474) 11.474 4.081 ( -0.000 0.000 6.790) 6.790 4.566 ( 0.000 0.000 -1.186) 1.186 5.725 ( 0.000 -0.000 9.267) 9.267 5.725 ( -0.000 0.000 9.267) 9.267 7.804 ( 0.000 -0.000 -8.467) 8.467 7.804 ( 0.000 -0.000 -8.467) 8.467 8.081 ( -0.000 0.000 6.935) 6.935 9.787 ( 0.000 0.000 -7.371) 7.371 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.306 ( 10.788 6.229 3.526) 12.946 0.458 ( 12.738 7.354 5.661) 15.761 0.607 ( 7.850 4.532 17.316) 19.545 0.775 ( -0.540 -0.312 0.902) 1.096 1.050 ( -9.604 -5.545 20.541) 23.344 1.135 ( 1.161 0.670 4.255) 4.461 1.238 ( 0.856 0.494 -1.016) 1.418 1.252 ( 1.654 0.955 -0.980) 2.147 1.531 ( 1.080 0.624 -0.347) 1.295 1.770 ( 6.745 3.894 -12.163) 14.443 1.875 ( 2.050 1.184 -2.272) 3.281 2.184 ( 0.156 0.090 -12.838) 12.839 2.202 ( 1.645 0.950 -13.006) 13.144 2.275 ( 0.002 0.001 3.357) 3.357 2.315 ( 2.374 1.371 3.992) 4.842 2.737 ( -0.100 -0.058 9.655) 9.655 2.747 ( 0.705 0.407 9.837) 9.870 2.996 ( -0.911 -0.526 1.413) 1.761 3.033 ( 1.504 0.868 0.799) 1.912 3.296 ( -0.527 -0.305 -5.415) 5.449 3.331 ( 2.795 1.614 -5.871) 6.699 3.627 ( -0.176 -0.101 -11.445) 11.447 4.070 ( -0.918 -0.530 6.698) 6.781 4.553 ( -1.131 -0.653 -1.200) 1.774 5.724 ( -0.129 -0.074 9.200) 9.201 5.729 ( 0.330 0.191 9.571) 9.578 6.994 ( -28.409 -16.402 42.709) 53.853 7.799 ( -0.354 -0.204 -8.512) 8.522 8.475 ( 7.655 4.420 -20.357) 22.193 9.736 ( -4.324 -2.497 -7.506) 9.015 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.543 ( 10.242 5.913 1.435) 11.913 0.557 ( 2.219 1.281 14.155) 14.385 0.758 ( -0.993 -0.573 0.783) 1.388 0.910 ( -0.802 -0.463 19.884) 19.906 0.970 ( 14.739 8.509 2.415) 17.189 1.135 ( -1.408 -0.813 2.325) 2.837 1.290 ( 3.855 2.226 0.550) 4.486 1.295 ( 1.997 1.153 -0.425) 2.345 1.550 ( 0.339 0.196 -0.236) 0.457 1.825 ( -0.428 -0.247 -9.917) 9.929 1.940 ( 3.568 2.060 -2.369) 4.752 2.189 ( 0.248 0.143 -12.079) 12.083 2.248 ( 2.351 1.358 -12.614) 12.902 2.275 ( -0.015 -0.009 3.234) 3.234 2.352 ( 0.954 0.551 5.968) 6.069 2.735 ( -0.139 -0.080 9.318) 9.320 2.767 ( 1.043 0.602 9.906) 9.978 2.969 ( -1.476 -0.852 1.491) 2.264 3.056 ( 0.637 0.368 1.438) 1.615 3.281 ( -0.790 -0.456 -5.231) 5.310 3.420 ( 4.895 2.826 -6.958) 8.965 3.622 ( -0.275 -0.159 -11.341) 11.345 4.042 ( -1.609 -0.929 6.556) 6.814 4.520 ( -1.712 -0.988 -1.241) 2.334 5.720 ( -0.183 -0.105 9.036) 9.039 5.738 ( 0.481 0.278 10.303) 10.318 6.624 ( -8.880 -5.127 34.577) 36.065 7.790 ( -0.480 -0.277 -8.622) 8.640 8.533 ( -0.233 -0.134 -17.594) 17.596 9.616 ( -5.972 -3.448 -7.896) 10.483 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.612 ( 2.808 1.621 9.812) 10.334 0.728 ( -1.816 -1.048 2.074) 2.949 0.746 ( 7.874 4.546 0.304) 9.097 0.860 ( -1.645 -0.949 22.997) 23.075 1.080 ( -3.357 -1.938 1.810) 4.278 1.296 ( 9.277 5.356 -0.364) 10.718 1.344 ( 5.138 2.966 -1.722) 6.178 1.388 ( 4.589 2.649 0.743) 5.350 1.537 ( -1.588 -0.917 -0.031) 1.834 1.774 ( -4.051 -2.339 -7.087) 8.492 2.017 ( 2.973 1.716 -2.318) 4.142 2.194 ( 0.262 0.151 -11.760) 11.764 2.274 ( -0.124 -0.072 3.546) 3.549 2.296 ( 1.800 1.039 -12.400) 12.573 2.362 ( 0.146 0.084 7.064) 7.066 2.732 ( -0.080 -0.046 8.977) 8.977 2.789 ( 0.855 0.493 9.990) 10.039 2.937 ( -1.225 -0.707 1.593) 2.131 3.064 ( 0.135 0.078 1.572) 1.579 3.264 ( -0.595 -0.344 -5.063) 5.109 3.528 ( 4.333 2.501 -8.239) 9.639 3.614 ( -0.434 -0.250 -11.052) 11.064 4.005 ( -1.567 -0.905 6.710) 6.950 4.485 ( -1.298 -0.749 -1.305) 1.987 5.717 ( -0.130 -0.075 8.871) 8.873 5.748 ( 0.352 0.203 11.040) 11.048 6.505 ( -2.899 -1.674 27.442) 27.645 7.780 ( -0.325 -0.187 -8.737) 8.745 8.510 ( -1.317 -0.760 -16.044) 16.116 9.500 ( -4.060 -2.344 -8.378) 9.600 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.670 ( 0.000 0.000 0.037) 0.037 0.683 ( 0.000 0.000 11.179) 11.179 0.842 ( 0.000 0.000 23.210) 23.210 0.854 ( 0.000 0.000 -0.786) 0.786 1.021 ( 0.000 0.000 2.507) 2.507 1.337 ( 0.000 0.000 0.691) 0.691 1.479 ( 0.000 0.000 -0.906) 0.906 1.480 ( -0.000 -0.000 1.555) 1.555 1.502 ( 0.000 0.000 -4.444) 4.444 1.691 ( -0.000 -0.000 -5.012) 5.012 2.052 ( 0.000 0.000 -2.163) 2.163 2.198 ( -0.000 -0.000 -12.198) 12.198 2.272 ( 0.000 0.000 4.147) 4.147 2.318 ( 0.000 0.000 -12.782) 12.782 2.363 ( 0.000 0.000 7.767) 7.767 2.731 ( 0.000 0.000 8.835) 8.835 2.799 ( 0.000 0.000 10.054) 10.054 2.923 ( 0.000 0.000 1.644) 1.644 3.065 ( 0.000 0.000 1.488) 1.488 3.257 ( 0.000 0.000 -4.999) 4.999 3.593 ( -0.000 -0.000 -8.138) 8.138 3.597 ( 0.000 0.000 -11.779) 11.779 3.985 ( 0.000 0.000 7.023) 7.023 4.469 ( 0.000 0.000 -1.341) 1.341 5.715 ( 0.000 0.000 8.802) 8.802 5.752 ( 0.000 0.000 11.348) 11.348 6.475 ( 0.000 0.000 25.305) 25.305 7.777 ( 0.000 0.000 -8.786) 8.786 8.493 ( 0.000 0.000 -15.575) 15.575 9.453 ( 0.000 0.000 -8.607) 8.607 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.494 ( 6.692 11.591 1.785) 13.503 0.543 ( 1.331 2.305 14.662) 14.902 0.764 ( -0.479 -0.830 0.756) 1.220 0.845 ( 9.579 16.591 3.802) 19.531 0.945 ( -2.182 -3.780 19.686) 20.164 1.150 ( 0.170 0.295 3.188) 3.206 1.249 ( 0.561 0.971 -1.048) 1.535 1.297 ( 2.114 3.661 0.369) 4.244 1.559 ( 0.995 1.723 -0.301) 2.012 1.805 ( -0.221 -0.384 -9.702) 9.712 1.926 ( 2.031 3.518 -3.326) 5.250 2.188 ( 0.201 0.348 -12.415) 12.421 2.232 ( 1.154 1.999 -11.877) 12.099 2.277 ( 0.126 0.219 2.393) 2.406 2.344 ( 0.680 1.179 5.596) 5.760 2.736 ( -0.036 -0.062 9.421) 9.421 2.760 ( 0.520 0.900 9.885) 9.939 2.979 ( -0.688 -1.191 1.476) 2.017 3.051 ( 0.412 0.714 1.254) 1.501 3.303 ( 0.313 0.542 -5.959) 5.992 3.374 ( 1.885 3.264 -5.913) 7.012 3.623 ( -0.167 -0.289 -11.389) 11.394 4.051 ( -0.853 -1.478 6.581) 6.799 4.530 ( -0.956 -1.656 -1.226) 2.272 5.722 ( -0.059 -0.103 9.126) 9.127 5.735 ( 0.225 0.390 10.049) 10.059 6.684 ( -7.005 -12.133 37.265) 39.812 7.803 ( 0.376 0.651 -8.672) 8.704 8.525 ( 0.030 0.051 -18.177) 18.177 9.650 ( -3.508 -6.076 -7.730) 10.439 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.591 ( 1.995 2.289 11.472) 11.867 0.711 ( 6.138 10.654 0.722) 12.317 0.744 ( -1.028 -0.882 0.797) 1.572 0.872 ( -1.726 -2.363 22.994) 23.179 1.122 ( -2.266 0.703 1.585) 2.853 1.182 ( 11.209 9.867 -0.965) 14.965 1.288 ( 2.941 0.603 -0.468) 3.038 1.377 ( 2.408 4.716 1.237) 5.438 1.572 ( -1.667 1.467 -0.233) 2.233 1.774 ( -0.745 -4.382 -7.516) 8.732 1.994 ( 2.280 2.953 -2.820) 4.677 2.196 ( 0.153 0.696 -11.925) 11.947 2.269 ( 1.275 0.754 -4.060) 4.321 2.284 ( 0.297 0.778 -4.951) 5.020 2.356 ( 0.303 -0.235 6.704) 6.715 2.736 ( -0.115 0.206 9.113) 9.116 2.778 ( 0.764 0.418 9.909) 9.947 2.955 ( -1.136 -0.466 1.559) 1.985 3.057 ( 0.181 -0.473 1.559) 1.639 3.304 ( -1.861 2.690 -5.617) 6.500 3.459 ( 5.131 1.339 -6.938) 8.733 3.616 ( -0.277 -0.477 -11.290) 11.304 4.017 ( -1.315 -1.600 6.592) 6.909 4.495 ( -1.199 -1.482 -1.276) 2.294 5.720 ( -0.171 0.113 9.079) 9.081 5.743 ( 0.377 0.125 10.675) 10.683 6.530 ( -3.249 -4.168 29.015) 29.493 7.823 ( -0.745 3.938 -9.015) 9.865 8.493 ( -0.744 -4.207 -16.171) 16.726 9.528 ( -3.836 -5.274 -8.109) 10.406 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.650 ( 2.350 2.235 6.083) 6.894 0.709 ( -2.235 -0.900 3.663) 4.384 0.835 ( -0.256 -1.552 24.621) 24.672 0.887 ( 2.710 9.560 -0.217) 9.939 1.053 ( -4.543 -0.861 1.952) 5.019 1.332 ( 1.955 -0.309 -0.485) 2.038 1.423 ( 6.609 3.878 -1.809) 7.873 1.467 ( 3.622 4.283 -0.025) 5.609 1.535 ( -3.419 0.414 -0.002) 3.443 1.698 ( -2.481 -4.631 -5.450) 7.570 2.046 ( 1.209 1.144 -2.238) 2.789 2.206 ( -0.190 1.070 -12.082) 12.131 2.278 ( -0.336 0.540 4.069) 4.118 2.305 ( 1.166 -0.301 -12.511) 12.569 2.354 ( 0.351 -0.960 7.084) 7.157 2.736 ( -0.238 0.481 8.930) 8.947 2.790 ( 0.648 -0.492 9.852) 9.886 2.939 ( -1.031 0.925 1.702) 2.195 3.051 ( 0.476 -1.380 1.500) 2.093 3.299 ( -2.351 3.752 -5.233) 6.855 3.545 ( 4.243 -0.749 -7.919) 9.015 3.602 ( -0.611 -0.865 -11.329) 11.378 3.985 ( -0.646 -1.008 6.926) 7.029 4.469 ( -0.436 -0.796 -1.325) 1.607 5.719 ( -0.225 0.319 9.067) 9.076 5.748 ( 0.310 -0.212 11.099) 11.105 6.473 ( -0.685 -1.485 25.083) 25.136 7.846 ( -3.123 7.070 -9.336) 12.120 8.445 ( 1.606 -6.160 -15.146) 16.430 9.444 ( -0.987 -3.094 -8.443) 9.046 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.641 ( 1.643 2.845 7.004) 7.737 0.725 ( -0.644 -1.116 0.467) 1.371 0.828 ( -1.179 -2.043 26.973) 27.076 0.913 ( 5.531 9.579 0.591) 11.077 1.122 ( -0.463 -0.803 1.213) 1.526 1.267 ( 0.431 0.746 -2.370) 2.522 1.396 ( 4.589 7.949 -0.978) 9.231 1.460 ( 2.158 3.737 1.626) 4.611 1.579 ( -0.737 -1.277 -0.077) 1.476 1.685 ( -2.427 -4.203 -5.733) 7.511 2.041 ( 1.035 1.793 -2.378) 3.153 2.216 ( 0.749 1.298 -12.052) 12.145 2.285 ( 0.555 0.961 2.718) 2.936 2.290 ( -0.190 -0.329 -11.010) 11.017 2.344 ( -0.532 -0.921 6.524) 6.610 2.743 ( 0.285 0.494 9.028) 9.046 2.779 ( -0.163 -0.282 9.715) 9.720 2.956 ( 0.359 0.622 1.670) 1.817 3.037 ( -0.813 -1.408 1.581) 2.268 3.362 ( 1.548 2.682 -5.908) 6.670 3.481 ( 0.650 1.126 -6.746) 6.870 3.603 ( -0.462 -0.800 -11.459) 11.496 3.986 ( -0.830 -1.438 6.840) 7.039 4.469 ( -0.642 -1.112 -1.310) 1.834 5.724 ( 0.157 0.272 9.423) 9.428 5.743 ( -0.061 -0.105 10.760) 10.761 6.472 ( -1.128 -1.953 24.873) 24.975 7.932 ( 3.967 6.872 -10.066) 12.817 8.380 ( -4.041 -7.000 -14.547) 16.642 9.436 ( -2.214 -3.834 -8.281) 9.391 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.686 ( -0.470 0.813 0.155) 0.952 0.700 ( -0.219 0.379 3.571) 3.597 0.805 ( 0.714 -1.237 30.536) 30.570 1.035 ( -0.392 0.679 2.993) 3.094 1.091 ( -5.141 8.904 -1.848) 10.447 1.277 ( 3.326 -5.761 -2.256) 7.024 1.480 ( -1.487 2.575 -0.454) 3.008 1.526 ( -0.086 0.149 -0.844) 0.861 1.531 ( -0.125 0.217 1.513) 1.534 1.638 ( 0.687 -1.190 -4.918) 5.107 2.059 ( -0.124 0.215 -2.036) 2.051 2.235 ( -1.037 1.796 -12.198) 12.373 2.280 ( 0.774 -1.341 -9.825) 9.946 2.299 ( -0.481 0.834 2.149) 2.355 2.330 ( 0.767 -1.329 6.035) 6.227 2.750 ( -0.492 0.852 9.090) 9.143 2.774 ( 0.576 -0.998 9.473) 9.543 2.968 ( -1.076 1.863 1.775) 2.789 3.017 ( 1.109 -1.921 1.614) 2.743 3.389 ( -2.866 4.965 -5.809) 8.161 3.496 ( 2.265 -3.923 -6.739) 8.120 3.592 ( 0.104 -0.180 -11.770) 11.771 3.971 ( 0.252 -0.436 7.052) 7.070 4.457 ( 0.198 -0.343 -1.324) 1.382 5.728 ( -0.311 0.539 9.720) 9.740 5.741 ( 0.288 -0.499 10.642) 10.658 6.453 ( 0.320 -0.554 23.468) 23.477 8.026 ( -5.966 10.334 -10.964) 16.204 8.285 ( 5.514 -9.551 -13.484) 17.419 9.397 ( 0.837 -1.450 -8.368) 8.534 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.343 ( 0.000 -0.000 12.565) 12.565 0.343 ( 0.000 0.000 12.565) 12.565 0.808 ( 0.000 0.000 1.658) 1.658 0.857 ( -0.000 0.000 6.250) 6.250 1.186 ( 0.000 0.000 -3.605) 3.605 1.186 ( 0.000 0.000 -3.605) 3.605 1.239 ( 0.000 -0.000 7.605) 7.605 1.511 ( -0.000 0.000 -0.043) 0.043 1.511 ( -0.000 -0.000 -0.043) 0.043 1.666 ( -0.000 -0.000 23.789) 23.789 1.789 ( 0.000 0.000 -4.316) 4.316 1.924 ( 0.000 -0.000 -12.972) 12.972 1.924 ( 0.000 0.000 -12.972) 12.972 2.373 ( 0.000 0.000 6.604) 6.604 2.373 ( 0.000 0.000 6.604) 6.604 2.905 ( -0.000 0.000 7.056) 7.056 2.905 ( 0.000 0.000 7.056) 7.056 3.039 ( 0.000 0.000 1.774) 1.774 3.039 ( 0.000 0.000 1.774) 1.774 3.155 ( -0.000 0.000 -9.278) 9.278 3.155 ( 0.000 0.000 -9.278) 9.278 3.368 ( 0.000 -0.000 -15.327) 15.327 4.206 ( 0.000 0.000 6.055) 6.055 4.532 ( 0.000 -0.000 -2.320) 2.320 5.981 ( 0.000 -0.000 16.766) 16.766 5.981 ( 0.000 0.000 16.766) 16.766 7.567 ( 0.000 0.000 -15.712) 15.712 7.567 ( 0.000 0.000 -15.712) 15.712 8.275 ( -0.000 0.000 12.939) 12.939 9.582 ( -0.000 0.000 -13.558) 13.558 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.432 ( 7.041 4.065 9.537) 12.532 0.540 ( 12.438 7.181 6.099) 15.603 0.798 ( -0.856 -0.494 1.318) 1.647 0.840 ( 0.197 0.114 5.892) 5.896 1.189 ( -0.083 -0.048 -2.469) 2.471 1.216 ( 2.517 1.453 -2.641) 3.927 1.258 ( 1.844 1.065 6.302) 6.652 1.474 ( -2.009 -1.160 14.828) 15.009 1.527 ( 1.243 0.718 0.163) 1.445 1.690 ( 1.089 0.629 9.431) 9.515 1.807 ( 1.663 0.960 -4.943) 5.303 1.932 ( 0.786 0.454 -12.275) 12.309 1.943 ( 1.708 0.986 -13.055) 13.203 2.373 ( 0.042 0.024 6.636) 6.636 2.417 ( 3.185 1.839 6.591) 7.547 2.902 ( -0.267 -0.154 7.013) 7.019 2.915 ( 0.766 0.442 7.161) 7.216 3.029 ( -0.894 -0.516 1.695) 1.984 3.059 ( 1.467 0.847 1.494) 2.259 3.151 ( -0.339 -0.196 -9.092) 9.101 3.179 ( 2.154 1.243 -9.521) 9.841 3.367 ( -0.074 -0.043 -15.215) 15.216 4.195 ( -1.043 -0.602 5.999) 6.118 4.518 ( -1.149 -0.663 -2.322) 2.674 5.977 ( -0.269 -0.155 16.672) 16.675 5.991 ( 0.924 0.533 17.157) 17.190 7.460 ( -8.449 -4.878 4.019) 10.552 7.562 ( -0.443 -0.256 -15.767) 15.775 8.227 ( -3.355 -1.937 -0.198) 3.880 9.527 ( -4.717 -2.723 -13.906) 14.934 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.609 ( 8.291 4.787 5.863) 11.226 0.674 ( 0.321 0.185 2.610) 2.636 0.774 ( -1.205 -0.695 0.710) 1.561 1.001 ( 13.142 7.587 2.979) 15.464 1.171 ( -1.590 -0.918 0.345) 1.869 1.280 ( 2.884 1.665 -0.751) 3.414 1.320 ( 3.561 2.056 2.962) 5.068 1.447 ( -0.486 -0.280 24.954) 24.960 1.550 ( 0.536 0.309 0.483) 0.785 1.695 ( -0.699 -0.404 0.073) 0.811 1.861 ( 3.043 1.757 -6.618) 7.493 1.957 ( 1.360 0.785 -10.035) 10.157 1.992 ( 2.543 1.468 -13.118) 13.443 2.375 ( 0.106 0.061 6.717) 6.719 2.483 ( 2.526 1.458 7.501) 8.048 2.895 ( -0.405 -0.234 6.880) 6.896 2.935 ( 1.025 0.592 7.237) 7.334 3.003 ( -1.370 -0.791 1.664) 2.296 3.089 ( 0.989 0.571 1.582) 1.951 3.141 ( -0.573 -0.331 -8.770) 8.795 3.246 ( 3.584 2.069 -10.776) 11.543 3.366 ( 0.093 0.054 -14.701) 14.702 4.164 ( -1.662 -0.960 5.918) 6.222 4.485 ( -1.748 -1.009 -2.331) 3.083 5.970 ( -0.384 -0.222 16.443) 16.449 6.017 ( 1.288 0.744 18.065) 18.127 7.264 ( -8.115 -4.685 25.992) 27.630 7.550 ( -0.613 -0.354 -15.905) 15.921 8.157 ( -2.818 -1.627 -16.915) 17.225 9.395 ( -6.615 -3.819 -14.789) 16.645 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.670 ( -0.055 -0.032 1.050) 1.052 0.748 ( -1.039 -0.600 0.449) 1.281 0.777 ( 6.467 3.734 3.442) 8.223 1.121 ( -2.711 -1.565 2.036) 3.734 1.284 ( 11.242 6.491 -0.059) 12.982 1.332 ( 1.682 0.971 0.497) 2.005 1.402 ( 3.617 2.088 0.601) 4.220 1.444 ( 0.025 0.014 28.975) 28.975 1.544 ( -1.123 -0.648 0.744) 1.495 1.654 ( -3.116 -1.799 -2.778) 4.546 1.928 ( 2.626 1.516 -9.078) 9.571 1.986 ( 1.055 0.609 -6.449) 6.563 2.045 ( 1.959 1.131 -12.948) 13.144 2.378 ( 0.128 0.074 6.819) 6.820 2.524 ( 1.157 0.668 8.917) 9.017 2.886 ( -0.338 -0.195 6.588) 6.600 2.957 ( 0.865 0.499 7.166) 7.235 2.975 ( -1.041 -0.601 1.963) 2.301 3.100 ( 0.097 0.056 1.766) 1.770 3.129 ( -0.482 -0.278 -8.614) 8.632 3.315 ( 2.055 1.186 -13.712) 13.916 3.377 ( 1.032 0.596 -12.713) 12.768 4.128 ( -1.372 -0.792 5.976) 6.182 4.449 ( -1.337 -0.772 -2.346) 2.808 5.962 ( -0.274 -0.158 16.211) 16.214 6.043 ( 0.895 0.517 18.914) 18.942 7.126 ( -4.221 -2.437 33.308) 33.662 7.538 ( -0.423 -0.244 -16.052) 16.059 8.105 ( -1.812 -1.046 -23.956) 24.047 9.264 ( -4.591 -2.651 -15.763) 16.631 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.671 ( 0.000 0.000 0.211) 0.211 0.735 ( 0.000 0.000 0.560) 0.560 0.861 ( 0.000 0.000 2.115) 2.115 1.079 ( 0.000 0.000 3.060) 3.060 1.351 ( 0.000 0.000 0.529) 0.529 1.444 ( -0.000 -0.000 29.758) 29.758 1.444 ( 0.000 0.000 -0.537) 0.537 1.456 ( 0.000 0.000 -1.359) 1.359 1.518 ( -0.000 -0.000 1.913) 1.913 1.587 ( -0.000 -0.000 -3.199) 3.199 1.960 ( 0.000 0.000 -11.491) 11.491 1.998 ( 0.000 0.000 -3.463) 3.463 2.068 ( 0.000 0.000 -12.809) 12.809 2.379 ( 0.000 0.000 6.874) 6.874 2.536 ( 0.000 0.000 9.569) 9.569 2.882 ( 0.000 0.000 6.337) 6.337 2.963 ( 0.000 0.000 2.268) 2.268 2.968 ( 0.000 0.000 7.153) 7.153 3.099 ( 0.000 0.000 1.722) 1.722 3.123 ( 0.000 0.000 -8.601) 8.601 3.333 ( 0.000 0.000 -15.355) 15.355 3.396 ( 0.000 0.000 -11.513) 11.513 4.111 ( 0.000 0.000 6.075) 6.075 4.433 ( 0.000 0.000 -2.355) 2.355 5.959 ( 0.000 0.000 16.114) 16.114 6.053 ( 0.000 0.000 19.243) 19.243 7.080 ( 0.000 0.000 34.638) 34.638 7.533 ( 0.000 0.000 -16.115) 16.115 8.084 ( 0.000 0.000 -25.624) 25.624 9.211 ( 0.000 0.000 -16.200) 16.200 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.570 ( 5.342 9.253 6.561) 12.538 0.665 ( 1.354 2.344 3.004) 4.044 0.781 ( -0.675 -1.169 0.862) 1.601 0.922 ( 6.068 10.509 4.099) 12.809 1.213 ( 0.867 1.501 -2.627) 3.147 1.213 ( -0.242 -0.419 2.142) 2.197 1.321 ( 2.704 4.683 2.822) 6.100 1.446 ( -0.609 -1.055 22.414) 22.447 1.559 ( 1.102 1.908 0.466) 2.252 1.688 ( -0.596 -1.032 2.436) 2.712 1.843 ( 1.521 2.635 -6.330) 7.023 1.950 ( 0.773 1.339 -10.791) 10.902 1.977 ( 1.366 2.366 -13.048) 13.331 2.376 ( 0.120 0.208 6.726) 6.730 2.465 ( 1.526 2.643 7.107) 7.735 2.898 ( -0.179 -0.309 6.943) 6.952 2.928 ( 0.529 0.916 7.228) 7.305 3.014 ( -0.617 -1.069 1.849) 2.224 3.078 ( 0.528 0.914 0.900) 1.387 3.155 ( 0.266 0.461 -8.661) 8.677 3.216 ( 1.538 2.664 -10.057) 10.517 3.366 ( -0.045 -0.078 -14.939) 14.939 4.173 ( -0.913 -1.582 5.931) 6.205 4.495 ( -0.973 -1.685 -2.327) 3.034 5.974 ( -0.119 -0.207 16.557) 16.559 6.008 ( 0.644 1.115 17.764) 17.810 7.310 ( -5.299 -9.178 21.615) 24.074 7.562 ( 0.173 0.300 -15.991) 15.995 8.171 ( -2.008 -3.477 -13.173) 13.771 9.433 ( -3.819 -6.616 -14.500) 16.389 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.671 ( -0.128 -0.143 1.602) 1.614 0.751 ( 4.917 9.047 3.917) 11.016 0.756 ( -0.717 -0.815 0.495) 1.194 1.146 ( 3.183 4.136 0.802) 5.280 1.192 ( 3.159 4.142 1.975) 5.571 1.277 ( 4.290 0.863 -0.551) 4.410 1.408 ( 1.488 5.089 2.952) 6.068 1.439 ( 0.470 -0.179 25.820) 25.825 1.575 ( -1.518 1.611 1.028) 2.440 1.656 ( -0.591 -3.413 -1.207) 3.668 1.902 ( 2.436 2.321 -8.557) 9.194 1.979 ( 0.910 1.330 -8.037) 8.197 2.024 ( 1.749 1.537 -12.887) 13.095 2.381 ( 0.072 0.653 6.902) 6.934 2.504 ( 1.259 0.388 8.247) 8.352 2.892 ( -0.307 0.018 6.734) 6.741 2.946 ( 0.685 0.340 7.208) 7.248 2.992 ( -1.041 -0.290 1.967) 2.244 3.087 ( 0.312 -0.625 0.539) 0.882 3.163 ( -1.057 2.378 -7.946) 8.361 3.278 ( 3.218 1.277 -11.646) 12.150 3.366 ( 0.284 -0.222 -14.026) 14.031 4.139 ( -1.230 -1.528 5.930) 6.246 4.460 ( -1.231 -1.509 -2.338) 3.043 5.970 ( -0.343 0.328 16.464) 16.471 6.030 ( 0.933 0.443 18.519) 18.547 7.154 ( -4.122 -5.984 31.229) 32.063 7.574 ( -0.702 2.963 -16.418) 16.698 8.103 ( -1.648 -4.117 -21.566) 22.018 9.300 ( -4.346 -5.650 -15.374) 16.946 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.674 ( 0.079 0.513 0.397) 0.653 0.734 ( -0.426 -0.897 0.383) 1.064 0.897 ( 1.293 8.398 2.039) 8.738 1.104 ( -3.260 -0.332 2.916) 4.386 1.314 ( 4.078 -2.047 -0.797) 4.632 1.402 ( 5.327 5.098 0.286) 7.379 1.436 ( 0.293 -0.064 24.557) 24.559 1.474 ( 0.255 3.293 4.054) 5.229 1.551 ( -1.978 1.253 2.115) 3.155 1.597 ( -2.412 -3.492 -2.284) 4.820 1.956 ( 1.378 1.505 -10.941) 11.130 1.997 ( 0.152 0.457 -4.778) 4.802 2.056 ( 1.146 -0.248 -12.738) 12.792 2.389 ( -0.331 1.108 7.047) 7.141 2.517 ( 1.086 -1.433 9.106) 9.282 2.889 ( -0.389 0.528 6.505) 6.538 2.951 ( 0.319 -0.879 6.034) 6.106 2.984 ( -0.552 1.218 3.258) 3.522 3.081 ( 0.383 -1.364 0.549) 1.519 3.165 ( -1.880 3.356 -7.612) 8.529 3.326 ( 1.287 0.245 -14.736) 14.794 3.373 ( 1.358 -1.320 -11.639) 11.792 4.111 ( -0.482 -0.891 6.053) 6.137 4.433 ( -0.460 -0.801 -2.349) 2.524 5.969 ( -0.540 0.869 16.445) 16.477 6.044 ( 0.714 -0.438 18.974) 18.992 7.069 ( -0.824 -3.058 33.717) 33.865 7.590 ( -2.521 5.602 -16.675) 17.770 8.049 ( 0.845 -4.856 -24.510) 25.001 9.206 ( -1.310 -3.129 -16.050) 16.404 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.676 ( 0.397 0.687 0.595) 0.992 0.733 ( -0.740 -1.282 0.189) 1.493 0.935 ( 5.297 9.175 2.251) 10.831 1.167 ( -0.911 -1.579 3.341) 3.806 1.222 ( 0.469 0.812 -1.731) 1.969 1.384 ( 4.155 7.197 -0.210) 8.313 1.434 ( -0.011 -0.019 27.142) 27.142 1.494 ( 1.696 2.937 1.494) 3.706 1.581 ( -2.074 -3.593 -0.602) 4.192 1.593 ( -0.069 -0.119 1.987) 1.992 1.949 ( 1.525 2.642 -10.479) 10.914 2.001 ( 0.453 0.784 -6.144) 6.210 2.041 ( 0.023 0.039 -12.694) 12.694 2.401 ( 0.755 1.308 7.312) 7.467 2.495 ( -0.670 -1.161 8.591) 8.695 2.897 ( 0.271 0.470 6.602) 6.624 2.942 ( -0.405 -0.701 6.726) 6.774 2.998 ( 0.518 0.897 2.489) 2.696 3.069 ( -0.670 -1.160 0.984) 1.662 3.215 ( 1.461 2.531 -8.441) 8.933 3.299 ( 0.659 1.141 -12.369) 12.439 3.355 ( -0.570 -0.987 -13.320) 13.368 4.111 ( -0.715 -1.238 6.031) 6.198 4.433 ( -0.653 -1.130 -2.344) 2.683 5.982 ( 0.458 0.793 16.872) 16.897 6.032 ( -0.134 -0.232 18.609) 18.610 7.060 ( -2.036 -3.527 33.074) 33.324 7.656 ( 3.045 5.274 -17.973) 18.977 8.004 ( -3.334 -5.774 -22.936) 23.886 9.201 ( -2.372 -4.108 -15.901) 16.593 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.689 ( -0.518 0.897 0.121) 1.043 0.715 ( 0.558 -0.967 0.180) 1.131 1.068 ( -4.501 7.796 0.150) 9.003 1.106 ( -0.694 1.203 4.006) 4.240 1.239 ( 3.437 -5.954 -0.905) 6.934 1.434 ( 0.022 -0.039 25.980) 25.980 1.473 ( -1.288 2.230 0.157) 2.580 1.511 ( -0.221 0.382 0.275) 0.520 1.538 ( 0.759 -1.314 -0.445) 1.581 1.589 ( -0.787 1.363 4.066) 4.360 1.988 ( -0.951 1.647 -12.708) 12.850 2.002 ( -0.157 0.271 -3.931) 3.944 2.035 ( 0.965 -1.672 -12.521) 12.669 2.420 ( -1.139 1.973 7.600) 7.934 2.477 ( 1.368 -2.369 8.519) 8.947 2.904 ( -0.559 0.968 6.597) 6.691 2.931 ( 0.618 -1.070 6.464) 6.581 3.012 ( -0.916 1.586 2.576) 3.161 3.053 ( 0.871 -1.508 1.532) 2.319 3.241 ( -2.347 4.066 -8.882) 10.047 3.327 ( 1.713 -2.967 -10.166) 10.728 3.329 ( 0.124 -0.215 -15.476) 15.478 4.098 ( 0.230 -0.399 6.113) 6.130 4.422 ( 0.196 -0.340 -2.346) 2.379 5.993 ( -0.820 1.420 17.266) 17.344 6.027 ( 0.706 -1.222 18.425) 18.479 7.025 ( 0.721 -1.249 33.362) 33.394 7.729 ( -4.556 7.891 -19.091) 21.154 7.927 ( 4.180 -7.241 -22.704) 24.195 9.159 ( 0.821 -1.423 -16.123) 16.206 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.608 ( 0.000 -0.000 14.425) 14.425 0.608 ( 0.000 0.000 14.425) 14.425 0.843 ( 0.000 0.000 1.879) 1.879 0.899 ( 0.000 0.000 -0.246) 0.246 1.079 ( 0.000 -0.000 -7.869) 7.869 1.079 ( 0.000 -0.000 -7.869) 7.869 1.396 ( -0.000 -0.000 8.342) 8.342 1.521 ( 0.000 -0.000 1.294) 1.294 1.521 ( 0.000 -0.000 1.294) 1.294 1.687 ( 0.000 -0.000 -6.190) 6.190 1.703 ( 0.000 -0.000 -9.363) 9.363 1.703 ( 0.000 -0.000 -9.363) 9.363 2.163 ( 0.000 -0.000 25.871) 25.871 2.527 ( -0.000 -0.000 9.271) 9.271 2.527 ( 0.000 0.000 9.271) 9.271 2.936 ( -0.000 -0.000 -9.552) 9.552 2.936 ( 0.000 -0.000 -9.552) 9.552 3.028 ( 0.000 0.000 2.195) 2.195 3.028 ( 0.000 0.000 2.195) 2.195 3.037 ( 0.000 -0.000 -18.932) 18.932 3.067 ( 0.000 0.000 0.911) 0.911 3.067 ( 0.000 0.000 0.911) 0.911 4.314 ( -0.000 -0.000 5.078) 5.078 4.477 ( 0.000 0.000 -3.340) 3.340 6.354 ( 0.000 0.000 21.413) 21.413 6.354 ( 0.000 0.000 21.413) 21.413 7.211 ( 0.000 -0.000 -20.707) 20.707 7.211 ( 0.000 -0.000 -20.707) 20.707 8.569 ( 0.000 0.000 17.134) 17.134 9.277 ( 0.000 -0.000 -17.573) 17.573 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.657 ( 4.091 2.362 13.034) 13.863 0.700 ( 5.192 2.998 9.350) 11.107 0.821 ( -1.662 -0.960 0.987) 2.158 0.903 ( 2.427 1.401 2.123) 3.515 1.095 ( 1.333 0.769 -7.258) 7.420 1.136 ( 4.625 2.670 -5.953) 7.997 1.395 ( -0.065 -0.037 7.109) 7.109 1.539 ( 1.380 0.797 0.747) 1.760 1.546 ( 1.718 0.992 2.004) 2.820 1.670 ( -0.102 -0.059 -8.378) 8.379 1.718 ( 1.343 0.775 -9.689) 9.812 1.748 ( 2.912 1.681 -6.954) 7.724 2.131 ( -2.290 -1.322 26.255) 26.387 2.528 ( 0.052 0.030 9.251) 9.251 2.569 ( 3.213 1.855 9.186) 9.907 2.935 ( -0.108 -0.062 -9.648) 9.649 2.949 ( 0.993 0.573 -11.285) 11.343 3.020 ( -0.719 -0.415 2.543) 2.675 3.026 ( 0.253 0.146 -4.504) 4.513 3.055 ( 1.227 0.708 -10.290) 10.387 3.061 ( -0.535 -0.309 0.749) 0.971 3.086 ( 1.508 0.871 0.526) 1.819 4.301 ( -1.088 -0.628 5.065) 5.218 4.464 ( -1.136 -0.656 -3.324) 3.573 6.350 ( -0.417 -0.241 21.336) 21.341 6.373 ( 1.615 0.932 21.886) 21.965 7.205 ( -0.515 -0.297 -20.730) 20.739 7.246 ( 3.008 1.737 -19.902) 20.203 8.453 ( -9.799 -5.657 18.407) 21.607 9.212 ( -5.596 -3.231 -18.325) 19.431 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.723 ( -1.494 -0.862 2.592) 3.114 0.770 ( 5.661 3.268 10.286) 12.187 0.781 ( -1.829 -1.056 -0.128) 2.116 1.077 ( 11.063 6.387 4.879) 13.674 1.126 ( 1.156 0.667 -5.118) 5.289 1.251 ( 5.059 2.921 -2.440) 6.331 1.397 ( 0.313 0.181 4.417) 4.432 1.563 ( -0.476 -0.275 -0.539) 0.770 1.567 ( 0.814 0.470 -0.278) 0.980 1.705 ( 3.069 1.772 -5.751) 6.755 1.758 ( 2.173 1.254 -10.598) 10.891 1.822 ( 3.527 2.037 -5.632) 6.950 2.084 ( -1.708 -0.986 27.288) 27.359 2.530 ( 0.107 0.062 9.184) 9.184 2.644 ( 3.242 1.872 9.243) 9.973 2.932 ( -0.176 -0.102 -10.004) 10.006 2.969 ( 0.678 0.391 -15.525) 15.545 3.000 ( -0.971 -0.561 3.392) 3.573 3.042 ( 0.943 0.544 -1.947) 2.231 3.044 ( -0.993 -0.574 0.486) 1.246 3.092 ( 2.146 1.239 -8.205) 8.571 3.121 ( 1.433 0.827 -0.244) 1.672 4.269 ( -1.667 -0.963 5.051) 5.405 4.431 ( -1.728 -0.997 -3.280) 3.839 6.338 ( -0.595 -0.344 21.148) 21.159 6.418 ( 2.220 1.282 22.997) 23.140 7.191 ( -0.722 -0.417 -20.792) 20.809 7.333 ( 4.696 2.711 -17.871) 18.676 8.186 ( -13.300 -7.679 19.685) 24.967 9.055 ( -7.891 -4.556 -20.118) 22.086 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.692 ( -0.916 -0.529 1.474) 1.815 0.746 ( -1.177 -0.680 -0.652) 1.507 0.888 ( 4.615 2.664 7.773) 9.424 1.134 ( -0.509 -0.294 -1.473) 1.586 1.308 ( 8.551 4.937 2.152) 10.106 1.342 ( 3.546 2.047 0.446) 4.119 1.413 ( 1.150 0.664 0.896) 1.602 1.537 ( -1.461 -0.843 -2.835) 3.299 1.560 ( -1.743 -1.007 -0.524) 2.080 1.776 ( 2.737 1.580 -3.262) 4.542 1.806 ( 1.896 1.095 -11.394) 11.603 1.892 ( 2.506 1.447 -4.713) 5.530 2.058 ( -0.663 -0.383 28.252) 28.263 2.532 ( 0.114 0.066 9.079) 9.079 2.703 ( 1.936 1.117 9.721) 9.975 2.926 ( -0.354 -0.204 -9.622) 9.631 2.979 ( 0.263 0.152 -18.104) 18.106 2.985 ( -0.207 -0.119 3.156) 3.165 3.020 ( -1.147 -0.662 0.591) 1.451 3.059 ( 0.536 0.309 0.704) 0.938 3.134 ( 0.973 0.562 -1.857) 2.171 3.153 ( 1.716 0.991 -7.122) 7.393 4.235 ( -1.296 -0.748 5.079) 5.294 4.395 ( -1.323 -0.764 -3.232) 3.574 6.326 ( -0.424 -0.245 20.961) 20.967 6.462 ( 1.521 0.878 24.091) 24.155 7.176 ( -0.506 -0.292 -20.864) 20.872 7.449 ( 5.695 3.288 -17.684) 18.867 7.906 ( -11.327 -6.540 21.290) 24.986 8.898 ( -5.547 -3.202 -21.928) 22.844 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.683 ( 0.000 0.000 1.084) 1.084 0.733 ( 0.000 0.000 -0.722) 0.722 0.947 ( 0.000 0.000 6.503) 6.503 1.121 ( 0.000 0.000 0.619) 0.619 1.365 ( 0.000 0.000 1.270) 1.270 1.432 ( 0.000 0.000 -0.879) 0.879 1.472 ( 0.000 0.000 -4.367) 4.367 1.489 ( -0.000 -0.000 4.933) 4.933 1.516 ( 0.000 0.000 -3.201) 3.201 1.808 ( 0.000 0.000 -2.679) 2.679 1.829 ( 0.000 0.000 -11.595) 11.595 1.921 ( 0.000 0.000 -4.386) 4.386 2.052 ( 0.000 0.000 28.582) 28.582 2.534 ( 0.000 0.000 9.017) 9.017 2.725 ( 0.000 0.000 10.030) 10.030 2.921 ( 0.000 0.000 -8.514) 8.514 2.982 ( 0.000 0.000 -18.921) 18.921 2.988 ( -0.000 -0.000 1.212) 1.212 3.001 ( 0.000 0.000 1.537) 1.537 3.065 ( 0.000 0.000 1.634) 1.634 3.142 ( 0.000 0.000 0.256) 0.256 3.176 ( 0.000 0.000 -9.605) 9.605 4.219 ( 0.000 0.000 5.110) 5.110 4.379 ( 0.000 0.000 -3.210) 3.210 6.321 ( 0.000 0.000 20.884) 20.884 6.479 ( 0.000 0.000 24.546) 24.546 7.171 ( 0.000 0.000 -20.896) 20.896 7.546 ( 0.000 0.000 -29.059) 29.059 7.744 ( -0.000 -0.000 33.133) 33.133 8.834 ( 0.000 0.000 -22.699) 22.699 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.729 ( -0.490 -0.848 3.437) 3.574 0.744 ( 3.559 6.165 10.793) 12.929 0.792 ( -1.061 -1.838 0.227) 2.135 1.006 ( 5.389 9.333 4.911) 11.843 1.131 ( 1.632 2.826 -6.116) 6.932 1.206 ( 2.228 3.859 -2.589) 5.153 1.407 ( 0.898 1.555 5.185) 5.488 1.544 ( -0.093 -0.162 -0.521) 0.554 1.586 ( 1.230 2.130 2.349) 3.401 1.672 ( 0.400 0.693 -9.242) 9.277 1.751 ( 1.423 2.465 -9.521) 9.937 1.801 ( 2.027 3.511 -5.953) 7.202 2.095 ( -1.150 -1.991 26.996) 27.094 2.531 ( 0.159 0.276 9.237) 9.243 2.622 ( 1.786 3.094 9.121) 9.796 2.940 ( 0.252 0.436 -10.147) 10.159 2.961 ( 0.414 0.717 -13.878) 13.903 3.007 ( -0.500 -0.867 3.010) 3.172 3.032 ( 0.264 0.457 -2.907) 2.955 3.051 ( -0.332 -0.575 -0.084) 0.669 3.081 ( 1.013 1.754 -8.395) 8.635 3.110 ( 0.804 1.393 0.430) 1.665 4.279 ( -0.928 -1.608 5.052) 5.383 4.441 ( -0.962 -1.666 -3.294) 3.815 6.344 ( -0.178 -0.308 21.262) 21.265 6.403 ( 1.122 1.944 22.612) 22.723 7.201 ( -0.035 -0.060 -20.894) 20.894 7.301 ( 2.160 3.742 -18.345) 18.847 8.263 ( -7.524 -13.032 19.485) 24.619 9.101 ( -4.514 -7.819 -19.581) 21.562 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.701 ( -0.927 -1.069 1.747) 2.248 0.756 ( -1.135 -1.422 -0.530) 1.895 0.872 ( 3.620 6.987 8.228) 11.385 1.147 ( 1.019 2.457 -2.172) 3.434 1.231 ( 5.523 7.111 2.288) 9.290 1.274 ( 4.633 0.304 0.457) 4.666 1.447 ( -0.501 4.341 2.001) 4.807 1.534 ( 0.573 -2.037 -1.049) 2.362 1.598 ( -2.186 2.090 -0.660) 3.096 1.715 ( 4.114 -0.050 -7.572) 8.617 1.800 ( 1.301 2.253 -8.902) 9.275 1.868 ( 2.249 2.457 -5.078) 6.073 2.065 ( -0.730 -0.805 27.976) 27.997 2.538 ( 0.015 0.829 9.176) 9.213 2.673 ( 1.921 0.691 9.217) 9.441 2.947 ( -0.623 1.609 -10.272) 10.416 2.975 ( 0.515 0.265 -16.730) 16.740 2.992 ( -0.526 -0.163 3.597) 3.639 3.031 ( -0.616 -0.548 0.336) 0.890 3.049 ( 0.550 0.065 -0.735) 0.920 3.119 ( 1.485 1.319 -7.048) 7.323 3.133 ( 1.049 0.364 -1.018) 1.506 4.245 ( -1.186 -1.478 5.068) 5.411 4.406 ( -1.217 -1.493 -3.249) 3.778 6.339 ( -0.532 0.568 21.223) 21.237 6.440 ( 1.577 0.776 23.530) 23.595 7.203 ( -0.838 1.884 -21.198) 21.298 7.385 ( 4.427 2.412 -16.699) 17.443 7.998 ( -9.484 -11.102 20.155) 24.888 8.943 ( -5.240 -6.573 -21.323) 22.920 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.686 ( -0.309 0.006 1.022) 1.067 0.731 ( -0.366 -0.911 -0.647) 1.176 0.978 ( 0.568 6.394 6.073) 8.836 1.144 ( -2.045 1.232 0.596) 2.461 1.317 ( 3.937 -2.077 1.098) 4.585 1.407 ( 4.708 2.656 -1.474) 5.603 1.455 ( -0.403 2.336 0.635) 2.454 1.520 ( -1.684 -1.504 0.973) 2.459 1.572 ( -3.268 3.745 -2.293) 5.473 1.783 ( 3.358 -0.093 -5.387) 6.348 1.823 ( 0.078 -0.233 -9.565) 9.568 1.912 ( 1.119 0.513 -4.305) 4.478 2.054 ( -0.234 0.015 28.220) 28.221 2.545 ( -0.469 1.322 9.053) 9.161 2.696 ( 1.663 -1.824 9.253) 9.577 2.949 ( -1.364 2.346 -7.858) 8.313 2.982 ( 0.123 0.231 -18.327) 18.329 2.991 ( 0.028 0.773 1.487) 1.676 3.013 ( -1.052 -0.000 0.861) 1.360 3.057 ( 0.565 -0.462 0.837) 1.110 3.136 ( 0.369 -0.218 -0.114) 0.444 3.160 ( 1.466 -0.384 -8.465) 8.599 4.219 ( -0.435 -0.825 5.117) 5.201 4.379 ( -0.455 -0.794 -3.216) 3.344 6.337 ( -0.879 1.458 21.221) 21.289 6.464 ( 1.197 -0.752 24.118) 24.160 7.207 ( -1.893 3.581 -21.277) 21.659 7.489 ( 5.715 0.343 -22.233) 22.958 7.772 ( -6.089 -6.683 26.559) 28.055 8.831 ( -1.741 -3.455 -22.570) 22.900 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.690 ( -0.039 -0.068 0.961) 0.964 0.729 ( -0.746 -1.292 -0.577) 1.599 1.013 ( 4.105 7.110 5.689) 9.988 1.196 ( 0.903 1.564 -1.631) 2.434 1.240 ( -0.574 -0.994 3.918) 4.083 1.376 ( 2.989 5.178 -1.584) 6.185 1.483 ( -1.010 -1.749 0.039) 2.020 1.518 ( 0.797 1.381 1.486) 2.179 1.644 ( 1.257 2.176 1.606) 2.983 1.728 ( 1.137 1.970 -10.447) 10.692 1.822 ( -0.141 -0.243 -8.333) 8.338 1.903 ( 0.632 1.094 -4.378) 4.556 2.057 ( -0.057 -0.098 27.985) 27.986 2.561 ( 0.857 1.485 9.115) 9.275 2.666 ( -0.684 -1.184 8.888) 8.993 2.981 ( 0.229 0.397 -18.201) 18.207 2.982 ( 0.893 1.546 -7.010) 7.233 2.997 ( 0.438 0.758 1.229) 1.509 3.023 ( -0.238 -0.412 1.173) 1.266 3.046 ( -0.142 -0.246 -0.987) 1.028 3.134 ( -0.061 -0.106 -0.063) 0.138 3.138 ( 0.274 0.474 -7.335) 7.355 4.219 ( -0.659 -1.142 5.124) 5.291 4.379 ( -0.647 -1.120 -3.223) 3.473 6.359 ( 0.780 1.351 21.679) 21.735 6.443 ( -0.237 -0.410 23.581) 23.585 7.260 ( 2.078 3.599 -22.485) 22.866 7.423 ( 0.927 1.606 -18.330) 18.424 7.793 ( -5.498 -9.522 23.722) 26.146 8.829 ( -2.733 -4.733 -22.441) 23.097 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.693 ( -0.336 0.582 0.400) 0.782 0.713 ( 0.501 -0.868 -0.340) 1.058 1.107 ( -3.464 6.000 3.715) 7.861 1.173 ( -1.049 1.817 2.445) 3.222 1.254 ( 2.669 -4.622 2.281) 5.805 1.404 ( 0.664 -1.151 -5.173) 5.341 1.497 ( -0.484 0.838 2.605) 2.779 1.512 ( -0.457 0.791 0.716) 1.161 1.664 ( -2.626 4.549 1.443) 5.447 1.776 ( 0.659 -1.141 -6.546) 6.678 1.797 ( 0.831 -1.439 -11.300) 11.421 1.913 ( 0.120 -0.207 -3.712) 3.720 2.057 ( -0.081 0.141 27.432) 27.432 2.582 ( -1.323 2.292 8.977) 9.359 2.647 ( 1.616 -2.799 8.834) 9.407 2.985 ( -0.131 0.226 -19.066) 19.067 2.996 ( -0.997 1.726 -0.615) 2.086 3.012 ( -0.744 1.288 -4.423) 4.667 3.016 ( -0.027 0.047 2.220) 2.221 3.043 ( 0.550 -0.952 -1.916) 2.209 3.131 ( 0.067 -0.117 -0.990) 0.999 3.142 ( 0.626 -1.085 -6.072) 6.200 4.207 ( 0.211 -0.366 5.162) 5.180 4.368 ( 0.195 -0.338 -3.213) 3.237 6.377 ( -1.373 2.379 22.072) 22.243 6.434 ( 1.193 -2.067 23.362) 23.484 7.304 ( -3.420 5.924 -22.971) 23.968 7.443 ( 2.780 -4.815 -26.504) 27.080 7.685 ( 1.171 -2.029 32.545) 32.629 8.781 ( 0.871 -1.508 -22.892) 22.958 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.877 ( -0.000 -0.000 -12.743) 12.743 0.877 ( -0.000 0.000 -12.743) 12.743 0.877 ( -0.000 0.000 12.743) 12.743 0.877 ( 0.000 -0.000 12.743) 12.743 0.878 ( 0.000 0.000 -1.641) 1.641 0.878 ( -0.000 0.000 1.641) 1.641 1.553 ( 0.000 -0.000 -7.656) 7.656 1.553 ( 0.000 0.000 7.656) 7.656 1.572 ( 0.000 -0.000 -4.355) 4.355 1.572 ( 0.000 0.000 -4.355) 4.355 1.572 ( -0.000 0.000 4.355) 4.355 1.572 ( 0.000 -0.000 4.355) 4.355 2.635 ( 0.000 0.000 -22.742) 22.742 2.635 ( 0.000 -0.000 22.742) 22.742 2.725 ( -0.000 0.000 -10.984) 10.984 2.725 ( 0.000 -0.000 -10.984) 10.984 2.725 ( -0.000 0.000 10.984) 10.984 2.725 ( 0.000 0.000 10.984) 10.984 3.068 ( -0.000 0.000 -1.007) 1.007 3.068 ( 0.000 0.000 -1.007) 1.007 3.068 ( -0.000 -0.000 1.007) 1.007 3.068 ( -0.000 -0.000 1.007) 1.007 4.404 ( 0.000 -0.000 -4.226) 4.226 4.404 ( 0.000 0.000 4.226) 4.226 6.786 ( -0.000 0.000 -22.732) 22.732 6.786 ( 0.000 0.000 -22.732) 22.732 6.786 ( 0.000 0.000 22.732) 22.732 6.786 ( 0.000 -0.000 22.732) 22.732 8.921 ( -0.000 -0.000 -18.803) 18.803 8.921 ( 0.000 0.000 18.803) 18.803 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.822 ( -2.534 -1.463 -1.917) 3.498 0.822 ( -2.534 -1.463 1.917) 3.498 0.906 ( 2.480 1.432 -11.993) 12.330 0.906 ( 2.480 1.432 11.993) 12.330 0.992 ( 7.435 4.292 -7.821) 11.613 0.992 ( 7.435 4.292 7.821) 11.613 1.520 ( -1.562 -0.902 -6.015) 6.280 1.520 ( -1.562 -0.902 6.015) 6.280 1.583 ( 0.914 0.527 -4.324) 4.451 1.583 ( 0.914 0.527 4.324) 4.451 1.629 ( 3.639 2.101 -5.234) 6.713 1.629 ( 3.639 2.101 5.234) 6.713 2.607 ( -1.690 -0.976 -22.423) 22.507 2.607 ( -1.690 -0.976 22.423) 22.507 2.725 ( -0.029 -0.017 -10.914) 10.915 2.725 ( -0.029 -0.017 10.914) 10.915 2.769 ( 3.084 1.781 -11.479) 12.019 2.769 ( 3.084 1.781 11.479) 12.019 3.061 ( -0.596 -0.344 -1.024) 1.233 3.061 ( -0.596 -0.344 1.024) 1.233 3.082 ( 1.155 0.667 -1.237) 1.819 3.082 ( 1.155 0.667 1.237) 1.819 4.391 ( -1.106 -0.639 -4.211) 4.401 4.391 ( -1.106 -0.639 4.211) 4.401 6.780 ( -0.510 -0.294 -22.700) 22.708 6.780 ( -0.510 -0.294 22.700) 22.708 6.816 ( 2.545 1.469 -23.368) 23.552 6.816 ( 2.545 1.469 23.368) 23.552 8.835 ( -7.343 -4.240 -20.223) 21.928 8.835 ( -7.343 -4.240 20.223) 21.928 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.765 ( -2.380 -1.374 -1.553) 3.156 0.765 ( -2.380 -1.374 1.553) 3.156 0.975 ( 3.487 2.013 -10.067) 10.842 0.975 ( 3.487 2.013 10.067) 10.842 1.178 ( 8.626 4.980 -4.977) 11.134 1.178 ( 8.626 4.980 4.977) 11.134 1.486 ( -1.513 -0.874 -5.088) 5.380 1.486 ( -1.513 -0.874 5.088) 5.380 1.605 ( 0.960 0.554 -4.849) 4.974 1.605 ( 0.960 0.554 4.849) 4.974 1.719 ( 4.273 2.467 -4.602) 6.747 1.719 ( 4.273 2.467 4.602) 6.747 2.577 ( -0.921 -0.532 -23.322) 23.346 2.577 ( -0.921 -0.532 23.322) 23.346 2.724 ( -0.036 -0.021 -10.733) 10.733 2.724 ( -0.036 -0.021 10.733) 10.733 2.841 ( 3.213 1.855 -11.003) 11.612 2.841 ( 3.213 1.855 11.003) 11.612 3.043 ( -0.942 -0.544 -0.999) 1.477 3.043 ( -0.942 -0.544 0.999) 1.477 3.111 ( 1.268 0.732 -1.491) 2.090 3.111 ( 1.268 0.732 1.491) 2.090 4.359 ( -1.682 -0.971 -4.175) 4.604 4.359 ( -1.682 -0.971 4.175) 4.604 6.766 ( -0.723 -0.418 -22.630) 22.645 6.766 ( -0.723 -0.418 22.630) 22.645 6.887 ( 3.569 2.060 -24.966) 25.304 6.887 ( 3.569 2.060 24.966) 25.304 8.630 ( -10.281 -5.936 -23.456) 26.289 8.630 ( -10.281 -5.936 23.456) 26.289 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.724 ( -1.270 -0.733 -1.579) 2.155 0.724 ( -1.270 -0.733 1.579) 2.155 1.046 ( 2.568 1.483 -7.393) 7.965 1.046 ( 2.568 1.483 7.393) 7.965 1.340 ( 5.489 3.169 -0.836) 6.393 1.340 ( 5.489 3.169 0.836) 6.393 1.455 ( -1.179 -0.680 -3.766) 4.004 1.455 ( -1.179 -0.680 3.766) 4.004 1.622 ( 0.477 0.275 -7.013) 7.035 1.622 ( 0.477 0.275 7.013) 7.035 1.802 ( 2.937 1.695 -4.087) 5.311 1.802 ( 2.937 1.695 4.087) 5.311 2.565 ( -0.281 -0.162 -23.949) 23.951 2.565 ( -0.281 -0.162 23.949) 23.951 2.723 ( -0.025 -0.014 -10.509) 10.510 2.723 ( -0.025 -0.014 10.509) 10.510 2.902 ( 2.112 1.219 -10.740) 11.014 2.902 ( 2.112 1.219 10.740) 11.014 3.023 ( -0.750 -0.433 -0.736) 1.137 3.023 ( -0.750 -0.433 0.736) 1.137 3.133 ( 0.683 0.395 -1.224) 1.457 3.133 ( 0.683 0.395 1.224) 1.457 4.324 ( -1.288 -0.744 -4.140) 4.399 4.324 ( -1.288 -0.744 4.140) 4.399 6.752 ( -0.513 -0.296 -22.565) 22.572 6.752 ( -0.513 -0.296 22.565) 22.572 6.959 ( 2.608 1.506 -26.942) 27.110 6.959 ( 2.608 1.506 26.942) 27.110 8.425 ( -7.320 -4.226 -26.780) 28.083 8.425 ( -7.320 -4.226 26.780) 28.083 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.710 ( 0.000 0.000 -1.482) 1.482 0.710 ( 0.000 0.000 1.482) 1.482 1.076 ( 0.000 0.000 -5.471) 5.471 1.076 ( 0.000 0.000 5.471) 5.471 1.403 ( 0.000 0.000 -2.717) 2.717 1.403 ( 0.000 0.000 2.717) 2.717 1.441 ( 0.000 0.000 -2.436) 2.436 1.441 ( 0.000 0.000 2.436) 2.436 1.627 ( 0.000 0.000 -9.088) 9.088 1.627 ( 0.000 0.000 9.088) 9.088 1.837 ( 0.000 0.000 -3.904) 3.904 1.837 ( 0.000 0.000 3.904) 3.904 2.562 ( 0.000 0.000 -24.124) 24.124 2.562 ( 0.000 0.000 24.124) 24.124 2.723 ( 0.000 0.000 -10.394) 10.394 2.723 ( 0.000 0.000 10.394) 10.394 2.926 ( 0.000 0.000 -10.671) 10.671 2.926 ( 0.000 0.000 10.671) 10.671 3.014 ( 0.000 0.000 -0.345) 0.345 3.014 ( 0.000 0.000 0.345) 0.345 3.140 ( 0.000 0.000 -0.812) 0.812 3.140 ( 0.000 0.000 0.812) 0.812 4.309 ( 0.000 0.000 -4.128) 4.128 4.309 ( 0.000 0.000 4.128) 4.128 6.746 ( 0.000 0.000 -22.540) 22.540 6.746 ( 0.000 0.000 22.540) 22.540 6.990 ( 0.000 0.000 -28.013) 28.013 6.990 ( 0.000 0.000 28.013) 28.013 8.340 ( 0.000 0.000 -28.345) 28.345 8.340 ( 0.000 0.000 28.345) 28.345 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.779 ( -1.479 -2.562 -1.546) 3.338 0.779 ( -1.479 -2.562 1.546) 3.338 0.960 ( 2.265 3.923 -10.486) 11.423 0.960 ( 2.265 3.923 10.486) 11.423 1.122 ( 4.802 8.318 -5.686) 11.161 1.122 ( 4.802 8.318 5.686) 11.161 1.507 ( -0.219 -0.379 -5.197) 5.215 1.507 ( -0.219 -0.379 5.197) 5.215 1.586 ( 0.025 0.043 -2.300) 2.301 1.586 ( 0.025 0.043 2.300) 2.301 1.697 ( 2.484 4.302 -4.234) 6.527 1.697 ( 2.484 4.302 4.234) 6.527 2.583 ( -0.666 -1.153 -23.063) 23.101 2.583 ( -0.666 -1.153 23.063) 23.101 2.726 ( 0.056 0.098 -10.458) 10.458 2.726 ( 0.056 0.098 10.458) 10.458 2.820 ( 1.830 3.170 -10.694) 11.303 2.820 ( 1.830 3.170 10.694) 11.303 3.050 ( -0.456 -0.791 -0.998) 1.352 3.050 ( -0.456 -0.791 0.998) 1.352 3.102 ( 0.723 1.252 -1.434) 2.037 3.102 ( 0.723 1.252 1.434) 2.037 4.368 ( -0.938 -1.624 -4.187) 4.587 4.368 ( -0.938 -1.624 4.187) 4.587 6.774 ( -0.192 -0.332 -22.513) 22.517 6.774 ( -0.192 -0.332 22.513) 22.517 6.863 ( 1.819 3.151 -24.152) 24.425 6.863 ( 1.819 3.151 24.152) 24.425 8.690 ( -5.853 -10.138 -22.502) 25.365 8.690 ( -5.853 -10.138 22.502) 25.365 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.735 ( -1.285 -1.540 -1.566) 2.544 0.735 ( -1.285 -1.540 1.566) 2.544 1.040 ( 2.080 4.504 -8.147) 9.539 1.040 ( 2.080 4.504 8.147) 9.539 1.273 ( 5.335 4.006 -1.174) 6.774 1.273 ( 5.335 4.006 1.174) 6.774 1.500 ( -1.962 2.572 -3.755) 4.956 1.500 ( -1.962 2.572 3.755) 4.956 1.594 ( 1.876 -1.360 -4.689) 5.230 1.594 ( 1.876 -1.360 4.689) 5.230 1.775 ( 2.540 2.762 -4.011) 5.493 1.775 ( 2.540 2.762 4.011) 5.493 2.568 ( -0.336 -0.374 -23.768) 23.773 2.568 ( -0.336 -0.374 23.768) 23.773 2.728 ( -0.104 0.378 -9.810) 9.818 2.728 ( -0.104 0.378 9.810) 9.818 2.879 ( 2.061 1.851 -9.829) 10.212 2.879 ( 2.061 1.851 9.829) 10.212 3.034 ( -0.692 -0.336 -0.855) 1.150 3.034 ( -0.692 -0.336 0.855) 1.150 3.123 ( 0.735 0.487 -1.383) 1.640 3.123 ( 0.735 0.487 1.383) 1.640 4.334 ( -1.185 -1.465 -4.156) 4.563 4.334 ( -1.185 -1.465 4.156) 4.563 6.769 ( -0.675 0.787 -22.249) 22.273 6.769 ( -0.675 0.787 22.249) 22.273 6.925 ( 2.612 1.669 -25.269) 25.459 6.925 ( 2.612 1.669 25.269) 25.459 8.486 ( -6.872 -8.368 -25.630) 27.823 8.486 ( -6.872 -8.368 25.630) 27.823 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.711 ( -0.408 -0.570 -1.326) 1.500 0.711 ( -0.408 -0.570 1.326) 1.500 1.100 ( -0.207 3.935 -5.263) 6.575 1.100 ( -0.207 3.935 5.263) 6.575 1.355 ( 2.949 -1.262 -2.732) 4.214 1.355 ( 2.949 -1.262 2.732) 4.214 1.494 ( -2.287 3.717 -3.467) 5.574 1.494 ( -2.287 3.717 3.467) 5.574 1.616 ( 1.264 -0.388 -8.182) 8.288 1.616 ( 1.264 -0.388 8.182) 8.288 1.824 ( 1.400 0.275 -4.179) 4.416 1.824 ( 1.400 0.275 4.179) 4.416 2.563 ( -0.091 -0.013 -24.083) 24.083 2.563 ( -0.091 -0.013 24.083) 24.083 2.729 ( -0.280 0.554 -9.190) 9.211 2.729 ( -0.280 0.554 9.190) 9.211 2.916 ( 1.090 0.138 -9.256) 9.321 2.916 ( 1.090 0.138 9.256) 9.321 3.024 ( -0.582 0.509 -0.565) 0.958 3.024 ( -0.582 0.509 0.565) 0.958 3.134 ( 0.452 -0.252 -0.913) 1.049 3.134 ( 0.452 -0.252 0.913) 1.049 4.308 ( -0.437 -0.793 -4.140) 4.238 4.308 ( -0.437 -0.793 4.140) 4.238 6.767 ( -1.115 1.845 -22.018) 22.124 6.767 ( -1.115 1.845 22.018) 22.124 6.970 ( 1.788 -0.460 -26.314) 26.379 6.970 ( 1.788 -0.460 26.314) 26.379 8.341 ( -2.496 -4.175 -28.040) 28.459 8.341 ( -2.496 -4.175 28.040) 28.459 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.712 ( -0.493 -0.854 -1.157) 1.520 0.712 ( -0.493 -0.854 1.157) 1.520 1.130 ( 2.474 4.285 -5.404) 7.326 1.130 ( 2.474 4.285 5.404) 7.326 1.315 ( 0.359 0.622 -3.892) 3.957 1.315 ( 0.359 0.622 3.892) 3.957 1.561 ( -0.144 -0.250 -5.066) 5.074 1.561 ( -0.144 -0.250 5.066) 5.074 1.578 ( 1.736 3.007 -3.169) 4.700 1.578 ( 1.736 3.007 3.169) 4.700 1.810 ( 0.493 0.854 -4.378) 4.488 1.810 ( 0.493 0.854 4.378) 4.488 2.564 ( -0.037 -0.064 -24.042) 24.042 2.564 ( -0.037 -0.064 24.042) 24.042 2.736 ( 0.220 0.381 -7.117) 7.130 2.736 ( 0.220 0.381 7.117) 7.130 2.905 ( 0.476 0.825 -6.975) 7.040 2.905 ( 0.476 0.825 6.975) 7.040 3.033 ( 0.135 0.234 -0.647) 0.702 3.033 ( 0.135 0.234 0.647) 0.702 3.128 ( -0.011 -0.020 -1.001) 1.001 3.128 ( -0.011 -0.020 1.001) 1.001 4.308 ( -0.640 -1.109 -4.152) 4.345 4.308 ( -0.640 -1.109 4.152) 4.345 6.793 ( 0.848 1.468 -19.876) 19.948 6.793 ( 0.848 1.468 19.876) 19.948 6.945 ( 0.235 0.408 -22.554) 22.559 6.945 ( 0.235 0.408 22.554) 22.559 8.342 ( -3.437 -5.952 -27.736) 28.575 8.342 ( -3.437 -5.952 27.736) 28.575 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.703 ( 0.113 -0.195 -0.604) 0.645 0.703 ( 0.113 -0.195 0.604) 0.645 1.178 ( -1.961 3.396 -2.323) 4.558 1.178 ( -1.961 3.396 2.323) 4.558 1.315 ( 1.298 -2.248 -3.938) 4.716 1.315 ( 1.298 -2.248 3.938) 4.716 1.548 ( -0.738 1.278 -1.699) 2.250 1.548 ( -0.738 1.278 1.699) 2.250 1.623 ( -0.560 0.969 -4.421) 4.561 1.623 ( -0.560 0.969 4.421) 4.561 1.815 ( 0.425 -0.736 -5.265) 5.333 1.815 ( 0.425 -0.736 5.265) 5.333 2.564 ( -0.022 0.038 -24.114) 24.114 2.564 ( -0.022 0.038 24.114) 24.114 2.740 ( -0.232 0.403 -4.495) 4.519 2.740 ( -0.232 0.403 4.495) 4.519 2.912 ( 0.155 -0.268 -4.414) 4.425 2.912 ( 0.155 -0.268 4.414) 4.425 3.037 ( -0.335 0.581 -0.401) 0.781 3.037 ( -0.335 0.581 0.401) 0.781 3.126 ( 0.221 -0.382 -0.481) 0.653 3.126 ( 0.221 -0.382 0.481) 0.653 4.297 ( 0.198 -0.344 -4.157) 4.175 4.297 ( 0.198 -0.344 4.157) 4.175 6.810 ( -1.167 2.022 -15.585) 15.759 6.810 ( -1.167 2.022 15.585) 15.759 6.947 ( 0.807 -1.398 -17.588) 17.662 6.947 ( 0.807 -1.398 17.588) 17.662 8.282 ( 0.989 -1.714 -28.626) 28.694 8.282 ( 0.989 -1.714 28.626) 28.694 =================== 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 5.900 5.900 6.485 -0.000 -0.000 0.000 3/15360 20.0 2.699 2.699 5.066 -0.000 -0.000 0.000 3/15360 30.0 1.757 1.757 5.677 -0.000 -0.000 0.000 3/15360 40.0 1.310 1.310 5.852 -0.000 -0.000 0.000 3/15360 50.0 1.049 1.049 5.627 -0.000 -0.000 0.000 3/15360 60.0 0.877 0.877 5.253 0.000 -0.000 0.000 3/15360 70.0 0.755 0.755 4.859 0.000 -0.000 0.000 3/15360 80.0 0.664 0.664 4.491 0.000 -0.000 0.000 3/15360 90.0 0.594 0.594 4.162 0.000 -0.000 0.000 3/15360 100.0 0.538 0.538 3.870 0.000 -0.000 0.000 3/15360 110.0 0.491 0.491 3.613 0.000 -0.000 0.000 3/15360 120.0 0.453 0.453 3.385 0.000 -0.000 0.000 3/15360 130.0 0.420 0.420 3.182 0.000 -0.000 0.000 3/15360 140.0 0.391 0.391 3.000 0.000 -0.000 0.000 3/15360 150.0 0.366 0.366 2.837 0.000 -0.000 0.000 3/15360 160.0 0.345 0.345 2.689 0.000 -0.000 0.000 3/15360 170.0 0.325 0.325 2.556 0.000 -0.000 0.000 3/15360 180.0 0.308 0.308 2.434 0.000 -0.000 0.000 3/15360 190.0 0.292 0.292 2.323 0.000 -0.000 0.000 3/15360 200.0 0.278 0.278 2.221 0.000 -0.000 0.000 3/15360 210.0 0.266 0.266 2.128 0.000 -0.000 0.000 3/15360 220.0 0.254 0.254 2.041 0.000 -0.000 0.000 3/15360 230.0 0.243 0.243 1.962 0.000 -0.000 0.000 3/15360 240.0 0.233 0.233 1.888 0.000 -0.000 0.000 3/15360 250.0 0.224 0.224 1.819 0.000 -0.000 0.000 3/15360 260.0 0.216 0.216 1.755 0.000 -0.000 0.000 3/15360 270.0 0.208 0.208 1.695 0.000 -0.000 0.000 3/15360 280.0 0.201 0.201 1.639 0.000 -0.000 0.000 3/15360 290.0 0.194 0.194 1.587 0.000 -0.000 0.000 3/15360 300.0 0.188 0.188 1.537 0.000 -0.000 0.000 3/15360 310.0 0.182 0.182 1.491 0.000 -0.000 0.000 3/15360 320.0 0.176 0.176 1.447 0.000 -0.000 0.000 3/15360 330.0 0.171 0.171 1.406 0.000 -0.000 0.000 3/15360 340.0 0.166 0.166 1.367 0.000 -0.000 0.000 3/15360 350.0 0.162 0.162 1.330 0.000 -0.000 0.000 3/15360 360.0 0.157 0.157 1.295 0.000 -0.000 0.000 3/15360 370.0 0.153 0.153 1.261 0.000 -0.000 0.000 3/15360 380.0 0.149 0.149 1.230 0.000 -0.000 0.000 3/15360 390.0 0.145 0.145 1.200 0.000 -0.000 0.000 3/15360 400.0 0.142 0.142 1.171 0.000 -0.000 0.000 3/15360 410.0 0.138 0.138 1.144 0.000 -0.000 0.000 3/15360 420.0 0.135 0.135 1.118 0.000 -0.000 0.000 3/15360 430.0 0.132 0.132 1.093 0.000 -0.000 0.000 3/15360 440.0 0.129 0.129 1.069 0.000 -0.000 0.000 3/15360 450.0 0.126 0.126 1.046 0.000 -0.000 0.000 3/15360 460.0 0.123 0.123 1.024 0.000 -0.000 0.000 3/15360 470.0 0.121 0.121 1.003 0.000 -0.000 0.000 3/15360 480.0 0.118 0.118 0.983 0.000 -0.000 0.000 3/15360 490.0 0.116 0.116 0.963 0.000 -0.000 0.000 3/15360 500.0 0.114 0.114 0.945 0.000 -0.000 0.000 3/15360 510.0 0.111 0.111 0.927 0.000 -0.000 0.000 3/15360 520.0 0.109 0.109 0.909 0.000 -0.000 0.000 3/15360 530.0 0.107 0.107 0.893 0.000 -0.000 0.000 3/15360 540.0 0.105 0.105 0.876 0.000 -0.000 0.000 3/15360 550.0 0.103 0.103 0.861 0.000 -0.000 0.000 3/15360 560.0 0.102 0.102 0.846 0.000 -0.000 0.000 3/15360 570.0 0.100 0.100 0.832 0.000 -0.000 0.000 3/15360 580.0 0.098 0.098 0.818 0.000 -0.000 0.000 3/15360 590.0 0.096 0.096 0.804 0.000 -0.000 0.000 3/15360 600.0 0.095 0.095 0.791 0.000 -0.000 0.000 3/15360 610.0 0.093 0.093 0.778 0.000 -0.000 0.000 3/15360 620.0 0.092 0.092 0.766 0.000 -0.000 0.000 3/15360 630.0 0.090 0.090 0.754 0.000 -0.000 0.000 3/15360 640.0 0.089 0.089 0.743 0.000 -0.000 0.000 3/15360 650.0 0.088 0.088 0.731 0.000 -0.000 0.000 3/15360 660.0 0.086 0.086 0.721 0.000 -0.000 0.000 3/15360 670.0 0.085 0.085 0.710 0.000 -0.000 0.000 3/15360 680.0 0.084 0.084 0.700 0.000 -0.000 0.000 3/15360 690.0 0.083 0.083 0.690 0.000 -0.000 0.000 3/15360 700.0 0.081 0.081 0.680 0.000 -0.000 0.000 3/15360 710.0 0.080 0.080 0.671 0.000 -0.000 0.000 3/15360 720.0 0.079 0.079 0.662 0.000 -0.000 0.000 3/15360 730.0 0.078 0.078 0.653 0.000 -0.000 0.000 3/15360 740.0 0.077 0.077 0.644 0.000 -0.000 0.000 3/15360 750.0 0.076 0.076 0.636 0.000 -0.000 0.000 3/15360 760.0 0.075 0.075 0.627 0.000 -0.000 0.000 3/15360 770.0 0.074 0.074 0.619 0.000 -0.000 0.000 3/15360 780.0 0.073 0.073 0.612 0.000 -0.000 0.000 3/15360 790.0 0.072 0.072 0.604 0.000 -0.000 0.000 3/15360 800.0 0.071 0.071 0.596 0.000 -0.000 0.000 3/15360 810.0 0.070 0.070 0.589 0.000 -0.000 0.000 3/15360 820.0 0.070 0.070 0.582 0.000 -0.000 0.000 3/15360 830.0 0.069 0.069 0.575 0.000 -0.000 0.000 3/15360 840.0 0.068 0.068 0.569 0.000 -0.000 0.000 3/15360 850.0 0.067 0.067 0.562 0.000 -0.000 0.000 3/15360 860.0 0.066 0.066 0.555 0.000 -0.000 0.000 3/15360 870.0 0.066 0.066 0.549 0.000 -0.000 0.000 3/15360 880.0 0.065 0.065 0.543 0.000 -0.000 0.000 3/15360 890.0 0.064 0.064 0.537 0.000 -0.000 0.000 3/15360 900.0 0.063 0.063 0.531 0.000 -0.000 0.000 3/15360 910.0 0.063 0.063 0.525 0.000 -0.000 0.000 3/15360 920.0 0.062 0.062 0.520 0.000 -0.000 0.000 3/15360 930.0 0.061 0.061 0.514 0.000 -0.000 0.000 3/15360 940.0 0.061 0.061 0.509 0.000 -0.000 0.000 3/15360 950.0 0.060 0.060 0.503 0.000 -0.000 0.000 3/15360 960.0 0.059 0.059 0.498 0.000 -0.000 0.000 3/15360 970.0 0.059 0.059 0.493 0.000 -0.000 0.000 3/15360 980.0 0.058 0.058 0.488 0.000 -0.000 0.000 3/15360 990.0 0.058 0.058 0.483 0.000 -0.000 0.000 3/15360 1000.0 0.057 0.057 0.479 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 08:21:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|