----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:20:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 576 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.277951490000000 2.277951490000000 5.626076940000000 b 2.277951490000000 -2.277951490000000 5.626076940000000 c 2.277951490000000 2.277951490000000 -5.626076940000000 Atomic positions (fractional): *1 Br 0.34471524791499 0.34471524791499 0.00000000000000 79.904 2 Br 0.65528475208501 0.65528475208501 0.00000000000000 79.904 *3 Hg 0.11516498311037 0.11516498311037 0.00000000000000 200.590 4 Hg 0.88483501688963 0.88483501688963 0.00000000000000 200.590 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.555902980000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.555902980000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.252153880000000 Atomic positions (fractional): *1 Br 0.00000000000000 0.00000000000000 0.34471524791499 79.904 > 1 2 Br 0.50000000000000 0.50000000000000 0.15528475208501 79.904 > 2 3 Br 0.50000000000000 0.50000000000000 0.84471524791499 79.904 > 1 4 Br 0.00000000000000 0.00000000000000 0.65528475208501 79.904 > 2 *5 Hg 0.00000000000000 0.00000000000000 0.11516498311037 200.590 > 3 6 Hg 0.50000000000000 0.50000000000000 0.38483501688963 200.590 > 4 7 Hg 0.50000000000000 0.50000000000000 0.61516498311037 200.590 > 3 8 Hg 0.00000000000000 0.00000000000000 0.88483501688963 200.590 > 4 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.667708940000002 0.000000000000000 0.000000000000000 b 0.000000000000000 13.667708940000002 0.000000000000000 c 0.000000000000000 0.000000000000000 22.504307760000000 Atomic positions (fractional): *1 Br 0.00000000000000 0.00000000000000 0.17235762395749 79.904 > 1 2 Br 0.33333333333333 0.00000000000000 0.17235762395749 79.904 > 1 3 Br 0.66666666666667 0.00000000000000 0.17235762395749 79.904 > 1 4 Br 0.00000000000000 0.33333333333333 0.17235762395749 79.904 > 1 5 Br 0.33333333333333 0.33333333333333 0.17235762395749 79.904 > 1 6 Br 0.66666666666667 0.33333333333333 0.17235762395749 79.904 > 1 7 Br 0.00000000000000 0.66666666666667 0.17235762395749 79.904 > 1 8 Br 0.33333333333333 0.66666666666667 0.17235762395749 79.904 > 1 9 Br 0.66666666666667 0.66666666666667 0.17235762395749 79.904 > 1 10 Br 0.00000000000000 0.00000000000000 0.67235762395749 79.904 > 1 11 Br 0.33333333333333 0.00000000000000 0.67235762395749 79.904 > 1 12 Br 0.66666666666667 0.00000000000000 0.67235762395749 79.904 > 1 13 Br 0.00000000000000 0.33333333333333 0.67235762395749 79.904 > 1 14 Br 0.33333333333333 0.33333333333333 0.67235762395749 79.904 > 1 15 Br 0.66666666666667 0.33333333333333 0.67235762395749 79.904 > 1 16 Br 0.00000000000000 0.66666666666667 0.67235762395749 79.904 > 1 17 Br 0.33333333333333 0.66666666666667 0.67235762395749 79.904 > 1 18 Br 0.66666666666667 0.66666666666667 0.67235762395749 79.904 > 1 19 Br 0.16666666666667 0.16666666666667 0.07764237604251 79.904 > 2 20 Br 0.50000000000000 0.16666666666667 0.07764237604251 79.904 > 2 21 Br 0.83333333333333 0.16666666666667 0.07764237604251 79.904 > 2 22 Br 0.16666666666667 0.50000000000000 0.07764237604251 79.904 > 2 23 Br 0.50000000000000 0.50000000000000 0.07764237604251 79.904 > 2 24 Br 0.83333333333333 0.50000000000000 0.07764237604251 79.904 > 2 25 Br 0.16666666666667 0.83333333333333 0.07764237604251 79.904 > 2 26 Br 0.50000000000000 0.83333333333333 0.07764237604251 79.904 > 2 27 Br 0.83333333333333 0.83333333333333 0.07764237604251 79.904 > 2 28 Br 0.16666666666667 0.16666666666667 0.57764237604251 79.904 > 2 29 Br 0.50000000000000 0.16666666666667 0.57764237604251 79.904 > 2 30 Br 0.83333333333333 0.16666666666667 0.57764237604251 79.904 > 2 31 Br 0.16666666666667 0.50000000000000 0.57764237604251 79.904 > 2 32 Br 0.50000000000000 0.50000000000000 0.57764237604251 79.904 > 2 33 Br 0.83333333333333 0.50000000000000 0.57764237604251 79.904 > 2 34 Br 0.16666666666667 0.83333333333333 0.57764237604251 79.904 > 2 35 Br 0.50000000000000 0.83333333333333 0.57764237604251 79.904 > 2 36 Br 0.83333333333333 0.83333333333333 0.57764237604251 79.904 > 2 37 Br 0.16666666666667 0.16666666666667 0.42235762395749 79.904 > 1 38 Br 0.50000000000000 0.16666666666667 0.42235762395749 79.904 > 1 39 Br 0.83333333333333 0.16666666666667 0.42235762395749 79.904 > 1 40 Br 0.16666666666667 0.50000000000000 0.42235762395749 79.904 > 1 41 Br 0.50000000000000 0.50000000000000 0.42235762395749 79.904 > 1 42 Br 0.83333333333333 0.50000000000000 0.42235762395749 79.904 > 1 43 Br 0.16666666666667 0.83333333333333 0.42235762395749 79.904 > 1 44 Br 0.50000000000000 0.83333333333333 0.42235762395749 79.904 > 1 45 Br 0.83333333333333 0.83333333333333 0.42235762395749 79.904 > 1 46 Br 0.16666666666667 0.16666666666667 0.92235762395749 79.904 > 1 47 Br 0.50000000000000 0.16666666666667 0.92235762395749 79.904 > 1 48 Br 0.83333333333333 0.16666666666667 0.92235762395749 79.904 > 1 49 Br 0.16666666666667 0.50000000000000 0.92235762395749 79.904 > 1 50 Br 0.50000000000000 0.50000000000000 0.92235762395749 79.904 > 1 51 Br 0.83333333333333 0.50000000000000 0.92235762395749 79.904 > 1 52 Br 0.16666666666667 0.83333333333333 0.92235762395749 79.904 > 1 53 Br 0.50000000000000 0.83333333333333 0.92235762395749 79.904 > 1 54 Br 0.83333333333333 0.83333333333333 0.92235762395749 79.904 > 1 55 Br 0.00000000000000 0.00000000000000 0.32764237604251 79.904 > 2 56 Br 0.33333333333333 0.00000000000000 0.32764237604251 79.904 > 2 57 Br 0.66666666666667 0.00000000000000 0.32764237604251 79.904 > 2 58 Br 0.00000000000000 0.33333333333333 0.32764237604251 79.904 > 2 59 Br 0.33333333333333 0.33333333333333 0.32764237604251 79.904 > 2 60 Br 0.66666666666667 0.33333333333333 0.32764237604251 79.904 > 2 61 Br 0.00000000000000 0.66666666666667 0.32764237604251 79.904 > 2 62 Br 0.33333333333333 0.66666666666667 0.32764237604251 79.904 > 2 63 Br 0.66666666666667 0.66666666666667 0.32764237604251 79.904 > 2 64 Br 0.00000000000000 0.00000000000000 0.82764237604251 79.904 > 2 65 Br 0.33333333333333 0.00000000000000 0.82764237604251 79.904 > 2 66 Br 0.66666666666667 0.00000000000000 0.82764237604251 79.904 > 2 67 Br 0.00000000000000 0.33333333333333 0.82764237604251 79.904 > 2 68 Br 0.33333333333333 0.33333333333333 0.82764237604251 79.904 > 2 69 Br 0.66666666666667 0.33333333333333 0.82764237604251 79.904 > 2 70 Br 0.00000000000000 0.66666666666667 0.82764237604251 79.904 > 2 71 Br 0.33333333333333 0.66666666666667 0.82764237604251 79.904 > 2 72 Br 0.66666666666667 0.66666666666667 0.82764237604251 79.904 > 2 *73 Hg 0.00000000000000 0.00000000000000 0.05758249155518 200.590 > 3 74 Hg 0.33333333333333 0.00000000000000 0.05758249155518 200.590 > 3 75 Hg 0.66666666666667 0.00000000000000 0.05758249155518 200.590 > 3 76 Hg 0.00000000000000 0.33333333333333 0.05758249155518 200.590 > 3 77 Hg 0.33333333333333 0.33333333333333 0.05758249155518 200.590 > 3 78 Hg 0.66666666666667 0.33333333333333 0.05758249155518 200.590 > 3 79 Hg 0.00000000000000 0.66666666666667 0.05758249155518 200.590 > 3 80 Hg 0.33333333333333 0.66666666666667 0.05758249155518 200.590 > 3 81 Hg 0.66666666666667 0.66666666666667 0.05758249155518 200.590 > 3 82 Hg 0.00000000000000 0.00000000000000 0.55758249155518 200.590 > 3 83 Hg 0.33333333333333 0.00000000000000 0.55758249155518 200.590 > 3 84 Hg 0.66666666666667 0.00000000000000 0.55758249155518 200.590 > 3 85 Hg 0.00000000000000 0.33333333333333 0.55758249155518 200.590 > 3 86 Hg 0.33333333333333 0.33333333333333 0.55758249155518 200.590 > 3 87 Hg 0.66666666666667 0.33333333333333 0.55758249155518 200.590 > 3 88 Hg 0.00000000000000 0.66666666666667 0.55758249155518 200.590 > 3 89 Hg 0.33333333333333 0.66666666666667 0.55758249155518 200.590 > 3 90 Hg 0.66666666666667 0.66666666666667 0.55758249155518 200.590 > 3 91 Hg 0.16666666666667 0.16666666666667 0.19241750844482 200.590 > 4 92 Hg 0.50000000000000 0.16666666666667 0.19241750844482 200.590 > 4 93 Hg 0.83333333333333 0.16666666666667 0.19241750844482 200.590 > 4 94 Hg 0.16666666666667 0.50000000000000 0.19241750844482 200.590 > 4 95 Hg 0.50000000000000 0.50000000000000 0.19241750844482 200.590 > 4 96 Hg 0.83333333333333 0.50000000000000 0.19241750844482 200.590 > 4 97 Hg 0.16666666666667 0.83333333333333 0.19241750844482 200.590 > 4 98 Hg 0.50000000000000 0.83333333333333 0.19241750844482 200.590 > 4 99 Hg 0.83333333333333 0.83333333333333 0.19241750844482 200.590 > 4 100 Hg 0.16666666666667 0.16666666666667 0.69241750844482 200.590 > 4 101 Hg 0.50000000000000 0.16666666666667 0.69241750844482 200.590 > 4 102 Hg 0.83333333333333 0.16666666666667 0.69241750844482 200.590 > 4 103 Hg 0.16666666666667 0.50000000000000 0.69241750844482 200.590 > 4 104 Hg 0.50000000000000 0.50000000000000 0.69241750844482 200.590 > 4 105 Hg 0.83333333333333 0.50000000000000 0.69241750844482 200.590 > 4 106 Hg 0.16666666666667 0.83333333333333 0.69241750844482 200.590 > 4 107 Hg 0.50000000000000 0.83333333333333 0.69241750844482 200.590 > 4 108 Hg 0.83333333333333 0.83333333333333 0.69241750844482 200.590 > 4 109 Hg 0.16666666666667 0.16666666666667 0.30758249155518 200.590 > 3 110 Hg 0.50000000000000 0.16666666666667 0.30758249155518 200.590 > 3 111 Hg 0.83333333333333 0.16666666666667 0.30758249155518 200.590 > 3 112 Hg 0.16666666666667 0.50000000000000 0.30758249155518 200.590 > 3 113 Hg 0.50000000000000 0.50000000000000 0.30758249155518 200.590 > 3 114 Hg 0.83333333333333 0.50000000000000 0.30758249155518 200.590 > 3 115 Hg 0.16666666666667 0.83333333333333 0.30758249155518 200.590 > 3 116 Hg 0.50000000000000 0.83333333333333 0.30758249155518 200.590 > 3 117 Hg 0.83333333333333 0.83333333333333 0.30758249155518 200.590 > 3 118 Hg 0.16666666666667 0.16666666666667 0.80758249155518 200.590 > 3 119 Hg 0.50000000000000 0.16666666666667 0.80758249155518 200.590 > 3 120 Hg 0.83333333333333 0.16666666666667 0.80758249155518 200.590 > 3 121 Hg 0.16666666666667 0.50000000000000 0.80758249155518 200.590 > 3 122 Hg 0.50000000000000 0.50000000000000 0.80758249155518 200.590 > 3 123 Hg 0.83333333333333 0.50000000000000 0.80758249155518 200.590 > 3 124 Hg 0.16666666666667 0.83333333333333 0.80758249155518 200.590 > 3 125 Hg 0.50000000000000 0.83333333333333 0.80758249155518 200.590 > 3 126 Hg 0.83333333333333 0.83333333333333 0.80758249155518 200.590 > 3 127 Hg 0.00000000000000 0.00000000000000 0.44241750844482 200.590 > 4 128 Hg 0.33333333333333 0.00000000000000 0.44241750844482 200.590 > 4 129 Hg 0.66666666666667 0.00000000000000 0.44241750844482 200.590 > 4 130 Hg 0.00000000000000 0.33333333333333 0.44241750844482 200.590 > 4 131 Hg 0.33333333333333 0.33333333333333 0.44241750844482 200.590 > 4 132 Hg 0.66666666666667 0.33333333333333 0.44241750844482 200.590 > 4 133 Hg 0.00000000000000 0.66666666666667 0.44241750844482 200.590 > 4 134 Hg 0.33333333333333 0.66666666666667 0.44241750844482 200.590 > 4 135 Hg 0.66666666666667 0.66666666666667 0.44241750844482 200.590 > 4 136 Hg 0.00000000000000 0.00000000000000 0.94241750844482 200.590 > 4 137 Hg 0.33333333333333 0.00000000000000 0.94241750844482 200.590 > 4 138 Hg 0.66666666666667 0.00000000000000 0.94241750844482 200.590 > 4 139 Hg 0.00000000000000 0.33333333333333 0.94241750844482 200.590 > 4 140 Hg 0.33333333333333 0.33333333333333 0.94241750844482 200.590 > 4 141 Hg 0.66666666666667 0.33333333333333 0.94241750844482 200.590 > 4 142 Hg 0.00000000000000 0.66666666666667 0.94241750844482 200.590 > 4 143 Hg 0.33333333333333 0.66666666666667 0.94241750844482 200.590 > 4 144 Hg 0.66666666666667 0.66666666666667 0.94241750844482 200.590 > 4 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3537038 0.0000000 0.0000000 0.0000000 5.3537038 0.0000000 0.0000000 0.0000000 9.6288984 -------------------------- Born effective charges -------------------------- 1 Br -1.4979858 0.0000000 0.0000000 0.0000000 -1.4979858 0.0000000 0.0000000 0.0000000 -2.5488299 2 Br -1.4979858 0.0000000 0.0000000 0.0000000 -1.4979858 0.0000000 0.0000000 0.0000000 -2.5488299 3 Hg 1.4979858 0.0000000 0.0000000 0.0000000 1.4979858 0.0000000 0.0000000 0.0000000 2.5488299 4 Hg 1.4979858 0.0000000 0.0000000 0.0000000 1.4979858 0.0000000 0.0000000 0.0000000 2.5488299 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 3540/3540 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 240 Number of blocks in projector: 240 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 22 Use standard eigh solver. Tree of FC basis block matrices: - (240, 236), data: False |-- (22, 22), data: True |-- (64, 64), data: True |-- (66, 64), data: True |-- (88, 86), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.201 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.208 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 3540/3540 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 240 Number of blocks in projector: 240 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 22 Use standard eigh solver. Tree of FC basis block matrices: - (240, 236), data: False |-- (22, 22), data: True |-- (64, 64), data: True |-- (66, 64), data: True |-- (88, 86), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:20:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:20:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.277951490000000 2.277951490000000 5.626076940000000 b 2.277951490000000 -2.277951490000000 5.626076940000000 c 2.277951490000000 2.277951490000000 -5.626076940000000 Atomic positions (fractional): 1 Br 0.34471524791499 0.34471524791499 0.00000000000000 79.904 2 Br 0.65528475208501 0.65528475208501 0.00000000000000 79.904 3 Hg 0.11516498311037 0.11516498311037 0.00000000000000 200.590 4 Hg 0.88483501688963 0.88483501688963 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.667708940000002 0.000000000000000 0.000000000000000 b 0.000000000000000 13.667708940000002 0.000000000000000 c 0.000000000000000 0.000000000000000 22.504307760000000 Atomic positions (fractional): 1 Br 0.00000000000000 0.00000000000000 0.17235762395749 79.904 > 1 2 Br 0.33333333333333 0.00000000000000 0.17235762395749 79.904 > 1 3 Br 0.66666666666667 0.00000000000000 0.17235762395749 79.904 > 1 4 Br 0.00000000000000 0.33333333333333 0.17235762395749 79.904 > 1 5 Br 0.33333333333333 0.33333333333333 0.17235762395749 79.904 > 1 6 Br 0.66666666666667 0.33333333333333 0.17235762395749 79.904 > 1 7 Br 0.00000000000000 0.66666666666667 0.17235762395749 79.904 > 1 8 Br 0.33333333333333 0.66666666666667 0.17235762395749 79.904 > 1 9 Br 0.66666666666667 0.66666666666667 0.17235762395749 79.904 > 1 10 Br 0.00000000000000 0.00000000000000 0.67235762395749 79.904 > 1 11 Br 0.33333333333333 0.00000000000000 0.67235762395749 79.904 > 1 12 Br 0.66666666666667 0.00000000000000 0.67235762395749 79.904 > 1 13 Br 0.00000000000000 0.33333333333333 0.67235762395749 79.904 > 1 14 Br 0.33333333333333 0.33333333333333 0.67235762395749 79.904 > 1 15 Br 0.66666666666667 0.33333333333333 0.67235762395749 79.904 > 1 16 Br 0.00000000000000 0.66666666666667 0.67235762395749 79.904 > 1 17 Br 0.33333333333333 0.66666666666667 0.67235762395749 79.904 > 1 18 Br 0.66666666666667 0.66666666666667 0.67235762395749 79.904 > 1 19 Br 0.16666666666667 0.16666666666667 0.07764237604251 79.904 > 19 20 Br 0.50000000000000 0.16666666666667 0.07764237604251 79.904 > 19 21 Br 0.83333333333333 0.16666666666667 0.07764237604251 79.904 > 19 22 Br 0.16666666666667 0.50000000000000 0.07764237604251 79.904 > 19 23 Br 0.50000000000000 0.50000000000000 0.07764237604251 79.904 > 19 24 Br 0.83333333333333 0.50000000000000 0.07764237604251 79.904 > 19 25 Br 0.16666666666667 0.83333333333333 0.07764237604251 79.904 > 19 26 Br 0.50000000000000 0.83333333333333 0.07764237604251 79.904 > 19 27 Br 0.83333333333333 0.83333333333333 0.07764237604251 79.904 > 19 28 Br 0.16666666666667 0.16666666666667 0.57764237604251 79.904 > 19 29 Br 0.50000000000000 0.16666666666667 0.57764237604251 79.904 > 19 30 Br 0.83333333333333 0.16666666666667 0.57764237604251 79.904 > 19 31 Br 0.16666666666667 0.50000000000000 0.57764237604251 79.904 > 19 32 Br 0.50000000000000 0.50000000000000 0.57764237604251 79.904 > 19 33 Br 0.83333333333333 0.50000000000000 0.57764237604251 79.904 > 19 34 Br 0.16666666666667 0.83333333333333 0.57764237604251 79.904 > 19 35 Br 0.50000000000000 0.83333333333333 0.57764237604251 79.904 > 19 36 Br 0.83333333333333 0.83333333333333 0.57764237604251 79.904 > 19 37 Br 0.16666666666667 0.16666666666667 0.42235762395749 79.904 > 1 38 Br 0.50000000000000 0.16666666666667 0.42235762395749 79.904 > 1 39 Br 0.83333333333333 0.16666666666667 0.42235762395749 79.904 > 1 40 Br 0.16666666666667 0.50000000000000 0.42235762395749 79.904 > 1 41 Br 0.50000000000000 0.50000000000000 0.42235762395749 79.904 > 1 42 Br 0.83333333333333 0.50000000000000 0.42235762395749 79.904 > 1 43 Br 0.16666666666667 0.83333333333333 0.42235762395749 79.904 > 1 44 Br 0.50000000000000 0.83333333333333 0.42235762395749 79.904 > 1 45 Br 0.83333333333333 0.83333333333333 0.42235762395749 79.904 > 1 46 Br 0.16666666666667 0.16666666666667 0.92235762395749 79.904 > 1 47 Br 0.50000000000000 0.16666666666667 0.92235762395749 79.904 > 1 48 Br 0.83333333333333 0.16666666666667 0.92235762395749 79.904 > 1 49 Br 0.16666666666667 0.50000000000000 0.92235762395749 79.904 > 1 50 Br 0.50000000000000 0.50000000000000 0.92235762395749 79.904 > 1 51 Br 0.83333333333333 0.50000000000000 0.92235762395749 79.904 > 1 52 Br 0.16666666666667 0.83333333333333 0.92235762395749 79.904 > 1 53 Br 0.50000000000000 0.83333333333333 0.92235762395749 79.904 > 1 54 Br 0.83333333333333 0.83333333333333 0.92235762395749 79.904 > 1 55 Br 0.00000000000000 0.00000000000000 0.32764237604251 79.904 > 19 56 Br 0.33333333333333 0.00000000000000 0.32764237604251 79.904 > 19 57 Br 0.66666666666667 0.00000000000000 0.32764237604251 79.904 > 19 58 Br 0.00000000000000 0.33333333333333 0.32764237604251 79.904 > 19 59 Br 0.33333333333333 0.33333333333333 0.32764237604251 79.904 > 19 60 Br 0.66666666666667 0.33333333333333 0.32764237604251 79.904 > 19 61 Br 0.00000000000000 0.66666666666667 0.32764237604251 79.904 > 19 62 Br 0.33333333333333 0.66666666666667 0.32764237604251 79.904 > 19 63 Br 0.66666666666667 0.66666666666667 0.32764237604251 79.904 > 19 64 Br 0.00000000000000 0.00000000000000 0.82764237604251 79.904 > 19 65 Br 0.33333333333333 0.00000000000000 0.82764237604251 79.904 > 19 66 Br 0.66666666666667 0.00000000000000 0.82764237604251 79.904 > 19 67 Br 0.00000000000000 0.33333333333333 0.82764237604251 79.904 > 19 68 Br 0.33333333333333 0.33333333333333 0.82764237604251 79.904 > 19 69 Br 0.66666666666667 0.33333333333333 0.82764237604251 79.904 > 19 70 Br 0.00000000000000 0.66666666666667 0.82764237604251 79.904 > 19 71 Br 0.33333333333333 0.66666666666667 0.82764237604251 79.904 > 19 72 Br 0.66666666666667 0.66666666666667 0.82764237604251 79.904 > 19 73 Hg 0.00000000000000 0.00000000000000 0.05758249155518 200.590 > 73 74 Hg 0.33333333333333 0.00000000000000 0.05758249155518 200.590 > 73 75 Hg 0.66666666666667 0.00000000000000 0.05758249155518 200.590 > 73 76 Hg 0.00000000000000 0.33333333333333 0.05758249155518 200.590 > 73 77 Hg 0.33333333333333 0.33333333333333 0.05758249155518 200.590 > 73 78 Hg 0.66666666666667 0.33333333333333 0.05758249155518 200.590 > 73 79 Hg 0.00000000000000 0.66666666666667 0.05758249155518 200.590 > 73 80 Hg 0.33333333333333 0.66666666666667 0.05758249155518 200.590 > 73 81 Hg 0.66666666666667 0.66666666666667 0.05758249155518 200.590 > 73 82 Hg 0.00000000000000 0.00000000000000 0.55758249155518 200.590 > 73 83 Hg 0.33333333333333 0.00000000000000 0.55758249155518 200.590 > 73 84 Hg 0.66666666666667 0.00000000000000 0.55758249155518 200.590 > 73 85 Hg 0.00000000000000 0.33333333333333 0.55758249155518 200.590 > 73 86 Hg 0.33333333333333 0.33333333333333 0.55758249155518 200.590 > 73 87 Hg 0.66666666666667 0.33333333333333 0.55758249155518 200.590 > 73 88 Hg 0.00000000000000 0.66666666666667 0.55758249155518 200.590 > 73 89 Hg 0.33333333333333 0.66666666666667 0.55758249155518 200.590 > 73 90 Hg 0.66666666666667 0.66666666666667 0.55758249155518 200.590 > 73 91 Hg 0.16666666666667 0.16666666666667 0.19241750844482 200.590 > 91 92 Hg 0.50000000000000 0.16666666666667 0.19241750844482 200.590 > 91 93 Hg 0.83333333333333 0.16666666666667 0.19241750844482 200.590 > 91 94 Hg 0.16666666666667 0.50000000000000 0.19241750844482 200.590 > 91 95 Hg 0.50000000000000 0.50000000000000 0.19241750844482 200.590 > 91 96 Hg 0.83333333333333 0.50000000000000 0.19241750844482 200.590 > 91 97 Hg 0.16666666666667 0.83333333333333 0.19241750844482 200.590 > 91 98 Hg 0.50000000000000 0.83333333333333 0.19241750844482 200.590 > 91 99 Hg 0.83333333333333 0.83333333333333 0.19241750844482 200.590 > 91 100 Hg 0.16666666666667 0.16666666666667 0.69241750844482 200.590 > 91 101 Hg 0.50000000000000 0.16666666666667 0.69241750844482 200.590 > 91 102 Hg 0.83333333333333 0.16666666666667 0.69241750844482 200.590 > 91 103 Hg 0.16666666666667 0.50000000000000 0.69241750844482 200.590 > 91 104 Hg 0.50000000000000 0.50000000000000 0.69241750844482 200.590 > 91 105 Hg 0.83333333333333 0.50000000000000 0.69241750844482 200.590 > 91 106 Hg 0.16666666666667 0.83333333333333 0.69241750844482 200.590 > 91 107 Hg 0.50000000000000 0.83333333333333 0.69241750844482 200.590 > 91 108 Hg 0.83333333333333 0.83333333333333 0.69241750844482 200.590 > 91 109 Hg 0.16666666666667 0.16666666666667 0.30758249155518 200.590 > 73 110 Hg 0.50000000000000 0.16666666666667 0.30758249155518 200.590 > 73 111 Hg 0.83333333333333 0.16666666666667 0.30758249155518 200.590 > 73 112 Hg 0.16666666666667 0.50000000000000 0.30758249155518 200.590 > 73 113 Hg 0.50000000000000 0.50000000000000 0.30758249155518 200.590 > 73 114 Hg 0.83333333333333 0.50000000000000 0.30758249155518 200.590 > 73 115 Hg 0.16666666666667 0.83333333333333 0.30758249155518 200.590 > 73 116 Hg 0.50000000000000 0.83333333333333 0.30758249155518 200.590 > 73 117 Hg 0.83333333333333 0.83333333333333 0.30758249155518 200.590 > 73 118 Hg 0.16666666666667 0.16666666666667 0.80758249155518 200.590 > 73 119 Hg 0.50000000000000 0.16666666666667 0.80758249155518 200.590 > 73 120 Hg 0.83333333333333 0.16666666666667 0.80758249155518 200.590 > 73 121 Hg 0.16666666666667 0.50000000000000 0.80758249155518 200.590 > 73 122 Hg 0.50000000000000 0.50000000000000 0.80758249155518 200.590 > 73 123 Hg 0.83333333333333 0.50000000000000 0.80758249155518 200.590 > 73 124 Hg 0.16666666666667 0.83333333333333 0.80758249155518 200.590 > 73 125 Hg 0.50000000000000 0.83333333333333 0.80758249155518 200.590 > 73 126 Hg 0.83333333333333 0.83333333333333 0.80758249155518 200.590 > 73 127 Hg 0.00000000000000 0.00000000000000 0.44241750844482 200.590 > 91 128 Hg 0.33333333333333 0.00000000000000 0.44241750844482 200.590 > 91 129 Hg 0.66666666666667 0.00000000000000 0.44241750844482 200.590 > 91 130 Hg 0.00000000000000 0.33333333333333 0.44241750844482 200.590 > 91 131 Hg 0.33333333333333 0.33333333333333 0.44241750844482 200.590 > 91 132 Hg 0.66666666666667 0.33333333333333 0.44241750844482 200.590 > 91 133 Hg 0.00000000000000 0.66666666666667 0.44241750844482 200.590 > 91 134 Hg 0.33333333333333 0.66666666666667 0.44241750844482 200.590 > 91 135 Hg 0.66666666666667 0.66666666666667 0.44241750844482 200.590 > 91 136 Hg 0.00000000000000 0.00000000000000 0.94241750844482 200.590 > 91 137 Hg 0.33333333333333 0.00000000000000 0.94241750844482 200.590 > 91 138 Hg 0.66666666666667 0.00000000000000 0.94241750844482 200.590 > 91 139 Hg 0.00000000000000 0.33333333333333 0.94241750844482 200.590 > 91 140 Hg 0.33333333333333 0.33333333333333 0.94241750844482 200.590 > 91 141 Hg 0.66666666666667 0.33333333333333 0.94241750844482 200.590 > 91 142 Hg 0.00000000000000 0.66666666666667 0.94241750844482 200.590 > 91 143 Hg 0.33333333333333 0.66666666666667 0.94241750844482 200.590 > 91 144 Hg 0.66666666666667 0.66666666666667 0.94241750844482 200.590 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3537038 0.0000000 0.0000000 0.0000000 5.3537038 0.0000000 0.0000000 0.0000000 9.6288984 -------------------------- Born effective charges -------------------------- 1 Br -1.4979858 0.0000000 0.0000000 0.0000000 -1.4979858 0.0000000 0.0000000 0.0000000 -2.5488299 2 Br -1.4979858 0.0000000 0.0000000 0.0000000 -1.4979858 0.0000000 0.0000000 0.0000000 -2.5488299 3 Hg 1.4979858 0.0000000 0.0000000 0.0000000 1.4979858 0.0000000 0.0000000 0.0000000 2.5488299 4 Hg 1.4979858 0.0000000 0.0000000 0.0000000 1.4979858 0.0000000 0.0000000 0.0000000 2.5488299 ---------------------------------------------------------------------------- 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[ 73, 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: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:20:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:20:44]------------------------- 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): [3 3 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.277951490000000 2.277951490000000 5.626076940000000 b 2.277951490000000 -2.277951490000000 5.626076940000000 c 2.277951490000000 2.277951490000000 -5.626076940000000 Atomic positions (fractional): 1 Br 0.34471524791499 0.34471524791499 0.00000000000000 79.904 2 Br 0.65528475208501 0.65528475208501 0.00000000000000 79.904 3 Hg 0.11516498311037 0.11516498311037 0.00000000000000 200.590 4 Hg 0.88483501688963 0.88483501688963 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.667708940000002 0.000000000000000 0.000000000000000 b 0.000000000000000 13.667708940000002 0.000000000000000 c 0.000000000000000 0.000000000000000 22.504307760000000 Atomic positions (fractional): 1 Br 0.00000000000000 0.00000000000000 0.17235762395749 79.904 > 1 2 Br 0.33333333333333 0.00000000000000 0.17235762395749 79.904 > 1 3 Br 0.66666666666667 0.00000000000000 0.17235762395749 79.904 > 1 4 Br 0.00000000000000 0.33333333333333 0.17235762395749 79.904 > 1 5 Br 0.33333333333333 0.33333333333333 0.17235762395749 79.904 > 1 6 Br 0.66666666666667 0.33333333333333 0.17235762395749 79.904 > 1 7 Br 0.00000000000000 0.66666666666667 0.17235762395749 79.904 > 1 8 Br 0.33333333333333 0.66666666666667 0.17235762395749 79.904 > 1 9 Br 0.66666666666667 0.66666666666667 0.17235762395749 79.904 > 1 10 Br 0.00000000000000 0.00000000000000 0.67235762395749 79.904 > 1 11 Br 0.33333333333333 0.00000000000000 0.67235762395749 79.904 > 1 12 Br 0.66666666666667 0.00000000000000 0.67235762395749 79.904 > 1 13 Br 0.00000000000000 0.33333333333333 0.67235762395749 79.904 > 1 14 Br 0.33333333333333 0.33333333333333 0.67235762395749 79.904 > 1 15 Br 0.66666666666667 0.33333333333333 0.67235762395749 79.904 > 1 16 Br 0.00000000000000 0.66666666666667 0.67235762395749 79.904 > 1 17 Br 0.33333333333333 0.66666666666667 0.67235762395749 79.904 > 1 18 Br 0.66666666666667 0.66666666666667 0.67235762395749 79.904 > 1 19 Br 0.16666666666667 0.16666666666667 0.07764237604251 79.904 > 19 20 Br 0.50000000000000 0.16666666666667 0.07764237604251 79.904 > 19 21 Br 0.83333333333333 0.16666666666667 0.07764237604251 79.904 > 19 22 Br 0.16666666666667 0.50000000000000 0.07764237604251 79.904 > 19 23 Br 0.50000000000000 0.50000000000000 0.07764237604251 79.904 > 19 24 Br 0.83333333333333 0.50000000000000 0.07764237604251 79.904 > 19 25 Br 0.16666666666667 0.83333333333333 0.07764237604251 79.904 > 19 26 Br 0.50000000000000 0.83333333333333 0.07764237604251 79.904 > 19 27 Br 0.83333333333333 0.83333333333333 0.07764237604251 79.904 > 19 28 Br 0.16666666666667 0.16666666666667 0.57764237604251 79.904 > 19 29 Br 0.50000000000000 0.16666666666667 0.57764237604251 79.904 > 19 30 Br 0.83333333333333 0.16666666666667 0.57764237604251 79.904 > 19 31 Br 0.16666666666667 0.50000000000000 0.57764237604251 79.904 > 19 32 Br 0.50000000000000 0.50000000000000 0.57764237604251 79.904 > 19 33 Br 0.83333333333333 0.50000000000000 0.57764237604251 79.904 > 19 34 Br 0.16666666666667 0.83333333333333 0.57764237604251 79.904 > 19 35 Br 0.50000000000000 0.83333333333333 0.57764237604251 79.904 > 19 36 Br 0.83333333333333 0.83333333333333 0.57764237604251 79.904 > 19 37 Br 0.16666666666667 0.16666666666667 0.42235762395749 79.904 > 1 38 Br 0.50000000000000 0.16666666666667 0.42235762395749 79.904 > 1 39 Br 0.83333333333333 0.16666666666667 0.42235762395749 79.904 > 1 40 Br 0.16666666666667 0.50000000000000 0.42235762395749 79.904 > 1 41 Br 0.50000000000000 0.50000000000000 0.42235762395749 79.904 > 1 42 Br 0.83333333333333 0.50000000000000 0.42235762395749 79.904 > 1 43 Br 0.16666666666667 0.83333333333333 0.42235762395749 79.904 > 1 44 Br 0.50000000000000 0.83333333333333 0.42235762395749 79.904 > 1 45 Br 0.83333333333333 0.83333333333333 0.42235762395749 79.904 > 1 46 Br 0.16666666666667 0.16666666666667 0.92235762395749 79.904 > 1 47 Br 0.50000000000000 0.16666666666667 0.92235762395749 79.904 > 1 48 Br 0.83333333333333 0.16666666666667 0.92235762395749 79.904 > 1 49 Br 0.16666666666667 0.50000000000000 0.92235762395749 79.904 > 1 50 Br 0.50000000000000 0.50000000000000 0.92235762395749 79.904 > 1 51 Br 0.83333333333333 0.50000000000000 0.92235762395749 79.904 > 1 52 Br 0.16666666666667 0.83333333333333 0.92235762395749 79.904 > 1 53 Br 0.50000000000000 0.83333333333333 0.92235762395749 79.904 > 1 54 Br 0.83333333333333 0.83333333333333 0.92235762395749 79.904 > 1 55 Br 0.00000000000000 0.00000000000000 0.32764237604251 79.904 > 19 56 Br 0.33333333333333 0.00000000000000 0.32764237604251 79.904 > 19 57 Br 0.66666666666667 0.00000000000000 0.32764237604251 79.904 > 19 58 Br 0.00000000000000 0.33333333333333 0.32764237604251 79.904 > 19 59 Br 0.33333333333333 0.33333333333333 0.32764237604251 79.904 > 19 60 Br 0.66666666666667 0.33333333333333 0.32764237604251 79.904 > 19 61 Br 0.00000000000000 0.66666666666667 0.32764237604251 79.904 > 19 62 Br 0.33333333333333 0.66666666666667 0.32764237604251 79.904 > 19 63 Br 0.66666666666667 0.66666666666667 0.32764237604251 79.904 > 19 64 Br 0.00000000000000 0.00000000000000 0.82764237604251 79.904 > 19 65 Br 0.33333333333333 0.00000000000000 0.82764237604251 79.904 > 19 66 Br 0.66666666666667 0.00000000000000 0.82764237604251 79.904 > 19 67 Br 0.00000000000000 0.33333333333333 0.82764237604251 79.904 > 19 68 Br 0.33333333333333 0.33333333333333 0.82764237604251 79.904 > 19 69 Br 0.66666666666667 0.33333333333333 0.82764237604251 79.904 > 19 70 Br 0.00000000000000 0.66666666666667 0.82764237604251 79.904 > 19 71 Br 0.33333333333333 0.66666666666667 0.82764237604251 79.904 > 19 72 Br 0.66666666666667 0.66666666666667 0.82764237604251 79.904 > 19 73 Hg 0.00000000000000 0.00000000000000 0.05758249155518 200.590 > 73 74 Hg 0.33333333333333 0.00000000000000 0.05758249155518 200.590 > 73 75 Hg 0.66666666666667 0.00000000000000 0.05758249155518 200.590 > 73 76 Hg 0.00000000000000 0.33333333333333 0.05758249155518 200.590 > 73 77 Hg 0.33333333333333 0.33333333333333 0.05758249155518 200.590 > 73 78 Hg 0.66666666666667 0.33333333333333 0.05758249155518 200.590 > 73 79 Hg 0.00000000000000 0.66666666666667 0.05758249155518 200.590 > 73 80 Hg 0.33333333333333 0.66666666666667 0.05758249155518 200.590 > 73 81 Hg 0.66666666666667 0.66666666666667 0.05758249155518 200.590 > 73 82 Hg 0.00000000000000 0.00000000000000 0.55758249155518 200.590 > 73 83 Hg 0.33333333333333 0.00000000000000 0.55758249155518 200.590 > 73 84 Hg 0.66666666666667 0.00000000000000 0.55758249155518 200.590 > 73 85 Hg 0.00000000000000 0.33333333333333 0.55758249155518 200.590 > 73 86 Hg 0.33333333333333 0.33333333333333 0.55758249155518 200.590 > 73 87 Hg 0.66666666666667 0.33333333333333 0.55758249155518 200.590 > 73 88 Hg 0.00000000000000 0.66666666666667 0.55758249155518 200.590 > 73 89 Hg 0.33333333333333 0.66666666666667 0.55758249155518 200.590 > 73 90 Hg 0.66666666666667 0.66666666666667 0.55758249155518 200.590 > 73 91 Hg 0.16666666666667 0.16666666666667 0.19241750844482 200.590 > 91 92 Hg 0.50000000000000 0.16666666666667 0.19241750844482 200.590 > 91 93 Hg 0.83333333333333 0.16666666666667 0.19241750844482 200.590 > 91 94 Hg 0.16666666666667 0.50000000000000 0.19241750844482 200.590 > 91 95 Hg 0.50000000000000 0.50000000000000 0.19241750844482 200.590 > 91 96 Hg 0.83333333333333 0.50000000000000 0.19241750844482 200.590 > 91 97 Hg 0.16666666666667 0.83333333333333 0.19241750844482 200.590 > 91 98 Hg 0.50000000000000 0.83333333333333 0.19241750844482 200.590 > 91 99 Hg 0.83333333333333 0.83333333333333 0.19241750844482 200.590 > 91 100 Hg 0.16666666666667 0.16666666666667 0.69241750844482 200.590 > 91 101 Hg 0.50000000000000 0.16666666666667 0.69241750844482 200.590 > 91 102 Hg 0.83333333333333 0.16666666666667 0.69241750844482 200.590 > 91 103 Hg 0.16666666666667 0.50000000000000 0.69241750844482 200.590 > 91 104 Hg 0.50000000000000 0.50000000000000 0.69241750844482 200.590 > 91 105 Hg 0.83333333333333 0.50000000000000 0.69241750844482 200.590 > 91 106 Hg 0.16666666666667 0.83333333333333 0.69241750844482 200.590 > 91 107 Hg 0.50000000000000 0.83333333333333 0.69241750844482 200.590 > 91 108 Hg 0.83333333333333 0.83333333333333 0.69241750844482 200.590 > 91 109 Hg 0.16666666666667 0.16666666666667 0.30758249155518 200.590 > 73 110 Hg 0.50000000000000 0.16666666666667 0.30758249155518 200.590 > 73 111 Hg 0.83333333333333 0.16666666666667 0.30758249155518 200.590 > 73 112 Hg 0.16666666666667 0.50000000000000 0.30758249155518 200.590 > 73 113 Hg 0.50000000000000 0.50000000000000 0.30758249155518 200.590 > 73 114 Hg 0.83333333333333 0.50000000000000 0.30758249155518 200.590 > 73 115 Hg 0.16666666666667 0.83333333333333 0.30758249155518 200.590 > 73 116 Hg 0.50000000000000 0.83333333333333 0.30758249155518 200.590 > 73 117 Hg 0.83333333333333 0.83333333333333 0.30758249155518 200.590 > 73 118 Hg 0.16666666666667 0.16666666666667 0.80758249155518 200.590 > 73 119 Hg 0.50000000000000 0.16666666666667 0.80758249155518 200.590 > 73 120 Hg 0.83333333333333 0.16666666666667 0.80758249155518 200.590 > 73 121 Hg 0.16666666666667 0.50000000000000 0.80758249155518 200.590 > 73 122 Hg 0.50000000000000 0.50000000000000 0.80758249155518 200.590 > 73 123 Hg 0.83333333333333 0.50000000000000 0.80758249155518 200.590 > 73 124 Hg 0.16666666666667 0.83333333333333 0.80758249155518 200.590 > 73 125 Hg 0.50000000000000 0.83333333333333 0.80758249155518 200.590 > 73 126 Hg 0.83333333333333 0.83333333333333 0.80758249155518 200.590 > 73 127 Hg 0.00000000000000 0.00000000000000 0.44241750844482 200.590 > 91 128 Hg 0.33333333333333 0.00000000000000 0.44241750844482 200.590 > 91 129 Hg 0.66666666666667 0.00000000000000 0.44241750844482 200.590 > 91 130 Hg 0.00000000000000 0.33333333333333 0.44241750844482 200.590 > 91 131 Hg 0.33333333333333 0.33333333333333 0.44241750844482 200.590 > 91 132 Hg 0.66666666666667 0.33333333333333 0.44241750844482 200.590 > 91 133 Hg 0.00000000000000 0.66666666666667 0.44241750844482 200.590 > 91 134 Hg 0.33333333333333 0.66666666666667 0.44241750844482 200.590 > 91 135 Hg 0.66666666666667 0.66666666666667 0.44241750844482 200.590 > 91 136 Hg 0.00000000000000 0.00000000000000 0.94241750844482 200.590 > 91 137 Hg 0.33333333333333 0.00000000000000 0.94241750844482 200.590 > 91 138 Hg 0.66666666666667 0.00000000000000 0.94241750844482 200.590 > 91 139 Hg 0.00000000000000 0.33333333333333 0.94241750844482 200.590 > 91 140 Hg 0.33333333333333 0.33333333333333 0.94241750844482 200.590 > 91 141 Hg 0.66666666666667 0.33333333333333 0.94241750844482 200.590 > 91 142 Hg 0.00000000000000 0.66666666666667 0.94241750844482 200.590 > 91 143 Hg 0.33333333333333 0.66666666666667 0.94241750844482 200.590 > 91 144 Hg 0.66666666666667 0.66666666666667 0.94241750844482 200.590 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.3537038 0.0000000 0.0000000 0.0000000 5.3537038 0.0000000 0.0000000 0.0000000 9.6288984 -------------------------- Born effective charges -------------------------- 1 Br -1.4979858 0.0000000 0.0000000 0.0000000 -1.4979858 0.0000000 0.0000000 0.0000000 -2.5488299 2 Br -1.4979858 0.0000000 0.0000000 0.0000000 -1.4979858 0.0000000 0.0000000 0.0000000 -2.5488299 3 Hg 1.4979858 0.0000000 0.0000000 0.0000000 1.4979858 0.0000000 0.0000000 0.0000000 2.5488299 4 Hg 1.4979858 0.0000000 0.0000000 0.0000000 1.4979858 0.0000000 0.0000000 0.0000000 2.5488299 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) 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 ... Generalized regular grid: [ 1 11 88 ] Grid generation matrix: [ 0 11 11 ] [ 11 0 11 ] [ 4 4 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.85, Number of G-points: 309, Lambda: 0.23 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/105) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 105 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 0.918 ( 0.000 0.000 0.000) 0.000 0.918 ( 0.000 0.000 0.000) 0.000 1.357 ( 0.000 0.000 0.000) 0.000 1.357 ( 0.000 0.000 0.000) 0.000 2.709 ( 0.000 0.000 0.000) 0.000 2.709 ( 0.000 0.000 0.000) 0.000 3.721 ( 0.000 0.000 0.000) 0.000 4.568 ( 0.000 0.000 0.000) 0.000 6.189 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/105) ======================= q-point: ( 0.00 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.068 ( 1.254 1.254 0.000) 1.773 0.313 ( 7.336 7.336 0.000) 10.374 0.591 ( 13.292 13.292 0.000) 18.797 0.907 ( -0.363 -0.363 0.000) 0.513 1.006 ( 3.775 3.775 0.000) 5.339 1.383 ( 0.920 0.920 0.000) 1.301 2.641 ( -3.270 -3.270 0.000) 4.624 2.716 ( 0.459 0.459 0.000) 0.649 2.721 ( -0.204 -0.204 0.000) 0.289 3.719 ( -0.112 -0.112 0.000) 0.158 4.593 ( 1.188 1.188 0.000) 1.680 6.191 ( 0.099 0.099 0.000) 0.140 ======================= Grid point 2 (3/105) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.098 ( 0.436 0.436 0.000) 0.617 0.571 ( 5.524 5.524 0.000) 7.811 0.908 ( 0.531 0.531 0.000) 0.751 1.016 ( 7.621 7.621 0.000) 10.777 1.157 ( 3.123 3.123 0.000) 4.417 1.395 ( -0.509 -0.509 0.000) 0.719 2.460 ( -5.720 -5.720 0.000) 8.089 2.681 ( -1.873 -1.873 0.000) 2.648 2.754 ( 1.464 1.464 0.000) 2.070 3.713 ( -0.183 -0.183 0.000) 0.259 4.655 ( 1.844 1.844 0.000) 2.608 6.195 ( 0.119 0.119 0.000) 0.169 ======================= Grid point 3 (4/105) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.137 ( 1.980 1.980 0.000) 2.801 0.757 ( 3.900 3.900 0.000) 5.516 0.942 ( 0.947 0.947 0.000) 1.339 1.176 ( 0.225 0.225 0.000) 0.319 1.227 ( 0.313 0.313 0.000) 0.443 1.360 ( -0.697 -0.697 0.000) 0.986 2.174 ( -8.833 -8.833 0.000) 12.492 2.598 ( -1.562 -1.562 0.000) 2.209 2.823 ( 1.747 1.747 0.000) 2.471 3.701 ( -0.487 -0.487 0.000) 0.689 4.731 ( 1.811 1.811 0.000) 2.561 6.204 ( 0.329 0.329 0.000) 0.465 ======================= Grid point 4 (5/105) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.249 ( 3.090 3.090 0.000) 4.369 0.890 ( 2.828 2.828 0.000) 4.000 0.965 ( 0.131 0.131 0.000) 0.186 1.052 ( -5.639 -5.639 0.000) 7.975 1.190 ( -1.915 -1.915 0.000) 2.708 1.374 ( 1.452 1.452 0.000) 2.053 1.757 ( -11.596 -11.596 0.000) 16.399 2.598 ( 1.504 1.504 0.000) 2.127 2.876 ( 0.844 0.844 0.000) 1.194 3.673 ( -0.887 -0.887 0.000) 1.254 4.792 ( 1.205 1.205 0.000) 1.704 6.223 ( 0.581 0.581 0.000) 0.822 ======================= Grid point 5 (6/105) ======================= q-point: ( 0.00 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.343 ( 1.319 1.319 0.000) 1.865 0.830 ( -3.905 -3.905 0.000) 5.522 0.960 ( -0.221 -0.221 0.000) 0.312 0.986 ( 2.141 2.141 0.000) 3.027 1.092 ( -2.883 -2.883 0.000) 4.077 1.355 ( -6.378 -6.378 0.000) 9.019 1.442 ( 1.285 1.285 0.000) 1.818 2.673 ( 1.476 1.476 0.000) 2.088 2.893 ( 0.109 0.109 0.000) 0.155 3.639 ( -0.587 -0.587 0.000) 0.831 4.824 ( 0.399 0.399 0.000) 0.564 6.243 ( 0.321 0.321 0.000) 0.454 ======================= Grid point 11 (7/105) ======================= q-point: ( 0.26 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( -0.000 8.584 1.069) 8.650 0.658 ( -0.000 5.317 1.336) 5.482 0.957 ( 0.000 0.694 0.545) 0.882 1.085 ( 0.000 8.329 11.392) 14.112 1.185 ( -0.000 6.253 1.496) 6.429 1.790 ( -0.000 11.482 0.101) 11.482 2.299 ( -0.000 4.249 -15.709) 16.273 2.578 ( 0.000 -3.633 -1.108) 3.799 2.583 ( -0.000 -1.802 -2.071) 2.746 3.612 ( -0.000 0.105 -5.552) 5.553 4.943 ( 0.000 -3.539 15.396) 15.798 6.180 ( -0.000 0.203 -0.620) 0.653 ======================= Grid point 12 (8/105) ======================= q-point: ( 0.26 -0.01 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( -4.042 6.173 0.881) 7.431 0.821 ( 1.750 4.953 0.568) 5.284 0.971 ( 0.153 0.714 0.418) 0.841 1.217 ( -0.338 4.207 5.074) 6.600 1.292 ( -1.292 4.598 3.469) 5.903 1.877 ( -11.031 10.039 -0.715) 14.933 2.309 ( -4.699 -4.122 -3.260) 7.050 2.479 ( 2.122 -0.713 -3.285) 3.975 2.640 ( 5.339 -1.951 -1.056) 5.782 3.611 ( -0.352 0.037 -5.590) 5.601 4.904 ( 0.032 -0.323 10.436) 10.441 6.187 ( 0.024 0.429 -0.989) 1.078 ======================= Grid point 13 (9/105) ======================= q-point: ( 0.26 -0.01 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( -3.721 5.663 0.775) 6.820 0.898 ( -0.637 1.468 -2.135) 2.668 0.990 ( 0.347 0.577 0.490) 0.833 1.232 ( -2.934 0.609 3.491) 4.601 1.299 ( -4.077 1.904 3.156) 5.496 1.827 ( -11.799 9.157 -0.950) 14.965 2.003 ( -11.259 -8.763 0.264) 14.269 2.558 ( 3.719 1.509 0.320) 4.027 2.700 ( 5.048 -2.756 -1.106) 5.857 3.596 ( -0.896 -0.278 -5.686) 5.763 4.922 ( 0.355 1.301 7.283) 7.407 6.200 ( 0.155 0.746 -1.433) 1.623 ======================= Grid point 14 (10/105) ======================= q-point: (-0.74 -0.01 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( -3.278 4.291 -0.524) 5.425 0.863 ( -3.689 -0.107 -5.418) 6.555 1.002 ( 0.161 0.348 0.458) 0.598 1.142 ( -4.531 -0.908 4.212) 6.253 1.245 ( -3.863 1.664 2.117) 4.709 1.554 ( -11.750 -9.700 1.220) 15.285 1.819 ( -9.936 10.747 -1.272) 14.691 2.673 ( 3.141 2.422 1.770) 4.343 2.725 ( 4.238 -3.851 -1.483) 5.915 3.568 ( -1.123 -0.322 -5.507) 5.630 4.954 ( -0.100 1.372 6.288) 6.437 6.220 ( 0.065 0.856 -2.062) 2.233 ======================= Grid point 15 (11/105) ======================= q-point: (-0.74 -0.01 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( -0.417 0.417 -6.101) 6.130 0.814 ( -5.796 5.796 -1.663) 8.364 1.021 ( 0.142 -0.142 -0.533) 0.570 1.065 ( -1.909 1.909 2.933) 3.986 1.255 ( -4.214 4.214 3.420) 6.871 1.273 ( 0.466 -0.466 1.551) 1.685 1.835 ( -9.944 9.944 -1.759) 14.172 2.725 ( 4.309 -4.309 -1.890) 6.380 2.739 ( -0.016 0.016 2.056) 2.056 3.551 ( -0.439 0.439 -5.295) 5.331 4.967 ( -0.809 0.809 6.143) 6.249 6.230 ( -0.441 0.441 -2.387) 2.468 ======================= Grid point 20 (12/105) ======================= q-point: ( 0.26 -0.01 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.360 ( -8.717 -6.887 6.098) 12.673 0.588 ( -6.534 3.795 4.455) 8.772 0.928 ( -1.023 -0.751 1.230) 1.768 0.977 ( -7.318 6.394 12.954) 16.194 1.097 ( -4.659 2.805 0.484) 5.460 1.469 ( -8.216 -6.800 -0.891) 10.702 2.246 ( -9.391 8.283 -21.697) 25.051 2.558 ( 3.504 -3.906 -1.992) 5.613 2.696 ( 0.711 2.625 -1.440) 3.077 3.612 ( 0.281 -0.191 -5.638) 5.648 5.021 ( 6.087 -3.000 18.487) 19.693 6.178 ( 0.083 -0.096 -0.065) 0.143 ======================= Grid point 22 (13/105) ======================= q-point: (-0.48 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( -0.000 -0.973 -0.522) 1.104 0.913 ( -0.000 -2.023 -1.485) 2.509 0.977 ( -0.000 -0.043 -0.019) 0.047 1.302 ( 0.000 -0.886 -0.367) 0.959 1.488 ( -0.000 -1.714 -0.773) 1.880 2.207 ( 0.000 -7.953 -0.787) 7.992 2.253 ( 0.000 -0.711 0.579) 0.917 2.363 ( -0.000 5.863 0.989) 5.946 2.520 ( 0.000 -0.762 1.477) 1.662 3.545 ( 0.000 -0.088 0.070) 0.112 5.014 ( -0.000 1.159 -0.867) 1.448 6.185 ( -0.000 0.160 -0.532) 0.556 ======================= Grid point 23 (14/105) ======================= q-point: (-0.48 -0.02 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( -2.179 -3.984 -3.258) 5.588 0.854 ( 1.029 -3.225 -3.041) 4.551 0.979 ( 0.441 -0.370 -0.202) 0.610 1.253 ( -1.188 -2.563 -0.639) 2.897 1.404 ( -1.914 -3.839 -2.435) 4.933 1.866 ( -11.384 -9.978 0.167) 15.139 2.259 ( -0.930 0.864 0.823) 1.513 2.423 ( 1.376 -1.587 1.912) 2.841 2.596 ( 5.315 1.516 2.503) 6.067 3.535 ( -0.583 -0.158 0.202) 0.637 5.056 ( -0.189 2.794 -1.917) 3.394 6.191 ( -0.113 0.497 -1.724) 1.798 ======================= Grid point 24 (15/105) ======================= q-point: (-0.48 -0.02 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( -2.873 -5.247 -8.852) 10.684 0.831 ( 2.251 -2.709 -3.395) 4.893 0.977 ( 0.562 -0.779 -1.206) 1.542 1.182 ( -0.346 -1.991 0.494) 2.080 1.324 ( 0.280 -0.474 -2.343) 2.407 1.472 ( -7.518 -7.316 -1.084) 10.546 2.260 ( -1.938 2.098 0.892) 2.993 2.409 ( 3.101 -3.747 2.520) 5.478 2.709 ( 3.349 0.101 2.189) 4.002 3.521 ( -0.665 0.170 0.345) 0.768 5.099 ( -1.460 2.728 -1.870) 3.615 6.198 ( -0.425 0.656 -2.762) 2.871 ======================= Grid point 28 (16/105) ======================= q-point: ( 0.52 -0.02 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( -1.484 -0.689 0.966) 1.900 0.898 ( -1.060 -1.296 1.012) 1.956 0.985 ( -0.274 0.692 0.137) 0.757 1.286 ( -0.837 -1.528 0.260) 1.762 1.459 ( -1.503 -2.817 0.756) 3.281 2.042 ( -7.160 -10.829 -0.067) 12.983 2.194 ( 4.501 -7.613 -0.271) 8.848 2.454 ( -0.767 6.735 -0.042) 6.779 2.577 ( 0.315 4.308 -1.484) 4.568 3.538 ( -0.065 -0.674 -0.074) 0.681 5.017 ( 1.011 0.324 0.805) 1.332 6.185 ( 0.140 -0.029 0.531) 0.550 ======================= Grid point 29 (17/105) ======================= q-point: ( 0.52 -0.02 -0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( -5.210 -3.333 5.675) 8.394 0.869 ( -0.902 0.281 1.573) 1.835 0.989 ( -0.508 0.568 0.502) 0.912 1.219 ( -1.664 -2.072 -0.303) 2.674 1.351 ( -1.808 -3.130 1.931) 4.098 1.632 ( -8.711 -11.332 -0.097) 14.293 2.160 ( 6.718 -7.214 -0.193) 9.860 2.504 ( -4.547 4.791 -0.151) 6.607 2.694 ( 1.327 4.397 -2.437) 5.199 3.519 ( 0.043 -1.008 -0.220) 1.033 5.052 ( 1.871 -0.203 1.642) 2.497 6.189 ( 0.326 -0.142 1.595) 1.634 ======================= Grid point 30 (18/105) ======================= q-point: ( 0.52 -0.02 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( -1.092 1.092 10.399) 10.513 0.863 ( -0.823 0.823 2.118) 2.417 0.989 ( -0.554 0.554 1.473) 1.668 1.173 ( 0.468 -0.468 -1.439) 1.584 1.321 ( 0.946 -0.946 -1.518) 2.023 1.383 ( 0.702 -0.702 3.535) 3.671 2.158 ( 6.980 -6.980 -0.007) 9.872 2.502 ( -4.893 4.893 -0.331) 6.927 2.758 ( -1.448 1.448 -2.261) 3.051 3.508 ( 0.633 -0.633 -0.303) 0.945 5.070 ( 1.300 -1.300 1.738) 2.530 6.191 ( 0.309 -0.309 2.119) 2.163 ======================= Grid point 33 (19/105) ======================= q-point: (-0.22 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( -0.000 -8.384 -3.670) 9.152 0.529 ( 0.000 -7.641 -2.823) 8.146 0.903 ( -0.000 -9.316 -16.711) 19.132 0.943 ( -0.000 -0.679 -0.692) 0.970 1.063 ( 0.000 -5.747 -0.873) 5.813 1.569 ( 0.000 -10.212 0.284) 10.216 2.130 ( 0.000 -13.489 25.361) 28.725 2.628 ( 0.000 2.501 1.937) 3.163 2.640 ( 0.000 2.516 1.280) 2.823 3.614 ( 0.000 0.387 5.498) 5.512 5.056 ( -0.000 8.104 -18.757) 20.433 6.180 ( -0.000 0.210 -0.230) 0.311 ======================= Grid point 34 (20/105) ======================= q-point: (-0.22 -0.03 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.251 ( 0.381 -0.381 -10.361) 10.375 0.460 ( 6.122 -6.122 -5.780) 10.410 0.824 ( 7.235 -7.235 -18.670) 21.290 0.920 ( -0.208 0.208 -1.024) 1.066 1.013 ( 3.627 -3.627 -0.538) 5.157 1.371 ( 0.952 -0.952 1.040) 1.701 1.978 ( 16.603 -16.603 26.621) 35.496 2.625 ( -3.064 3.064 1.677) 4.647 2.699 ( 0.479 -0.479 1.421) 1.574 3.621 ( -0.536 0.536 5.590) 5.641 5.170 ( -8.034 8.034 -17.062) 20.499 6.185 ( -0.551 0.551 -1.220) 1.448 ======================= Grid point 36 (21/105) ======================= q-point: (-0.22 -0.03 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( 8.798 -6.235 -2.356) 11.038 0.713 ( 5.872 2.822 -2.425) 6.951 0.951 ( 1.176 -0.406 -0.842) 1.503 1.112 ( 6.153 2.635 -9.330) 11.483 1.194 ( 4.998 0.809 -1.213) 5.206 1.666 ( 10.764 -10.093 0.697) 14.772 2.350 ( 1.029 2.132 10.802) 11.058 2.499 ( -1.907 -2.426 3.558) 4.710 2.674 ( -1.473 4.428 1.472) 4.893 3.610 ( 0.045 -0.201 5.747) 5.751 4.934 ( -2.794 -0.817 -14.853) 15.135 6.180 ( 0.225 -0.014 0.711) 0.746 ======================= Grid point 37 (22/105) ======================= q-point: (-0.22 -0.03 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 8.813 -6.548 -2.794) 11.330 0.849 ( 3.432 1.067 -1.077) 3.752 0.974 ( 1.073 0.159 -0.715) 1.299 1.209 ( 1.464 -0.374 -4.377) 4.630 1.256 ( 2.253 -2.261 -1.947) 3.739 1.638 ( 9.365 -11.951 0.588) 15.194 2.170 ( -7.671 -8.400 0.662) 11.395 2.534 ( 0.973 2.462 2.381) 3.561 2.740 ( -1.314 4.587 1.463) 4.991 3.601 ( -0.172 -0.686 6.083) 6.124 4.906 ( 0.195 0.221 -10.002) 10.006 6.188 ( 0.481 0.117 1.140) 1.243 ======================= Grid point 38 (23/105) ======================= q-point: (-0.22 -0.03 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 8.500 -6.468 -2.391) 10.945 0.877 ( -0.405 -1.544 3.387) 3.744 0.992 ( 0.659 -0.135 -0.715) 0.982 1.163 ( -1.342 -3.758 -6.064) 7.260 1.217 ( 0.985 -3.895 -0.436) 4.041 1.604 ( 10.059 -10.000 0.992) 14.219 1.769 ( -11.050 -11.841 -0.815) 16.217 2.619 ( 2.655 2.636 -1.557) 4.053 2.789 ( -2.357 3.726 1.823) 4.771 3.576 ( -0.439 -1.088 6.153) 6.263 4.930 ( 1.046 0.404 -7.710) 7.791 6.204 ( 0.710 0.238 1.662) 1.823 ======================= Grid point 39 (24/105) ======================= q-point: ( 0.78 -0.03 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 8.163 -6.813 -1.162) 10.696 0.783 ( -1.843 -3.652 5.417) 6.788 1.004 ( 1.274 0.042 -0.612) 1.414 1.063 ( -1.038 -3.246 -2.573) 4.270 1.173 ( 2.822 -3.444 -2.725) 5.220 1.362 ( -7.175 -6.683 -1.775) 9.964 1.631 ( 10.103 -8.596 1.866) 13.396 2.717 ( 2.003 1.280 -2.355) 3.346 2.800 ( -3.106 3.162 2.175) 4.937 3.548 ( -0.133 -0.838 5.920) 5.980 4.952 ( 0.739 -0.138 -7.123) 7.163 6.220 ( 0.536 -0.022 2.170) 2.235 ======================= Grid point 44 (25/105) ======================= q-point: ( 0.05 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.228 ( -0.000 11.264 -0.000) 11.264 0.278 ( -0.000 12.798 -0.000) 12.798 0.331 ( -0.000 16.213 -0.000) 16.213 0.922 ( -0.000 0.409 -0.000) 0.409 0.956 ( -0.000 3.627 -0.000) 3.627 1.414 ( -0.000 5.621 -0.000) 5.621 2.690 ( 0.000 -1.823 0.000) 1.823 2.695 ( 0.000 -1.370 0.000) 1.370 2.703 ( 0.000 -1.621 0.000) 1.621 3.720 ( 0.000 -0.150 0.000) 0.150 4.581 ( -0.000 1.267 -0.000) 1.267 6.190 ( -0.000 0.128 -0.000) 0.128 ======================= Grid point 45 (26/105) ======================= q-point: ( 0.05 -0.05 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.307 ( -12.764 13.320 -0.000) 18.448 0.481 ( 3.336 8.888 0.000) 9.494 0.818 ( 11.205 9.495 0.000) 14.687 0.915 ( -1.118 1.022 -0.000) 1.515 1.092 ( 3.130 4.690 0.000) 5.638 1.480 ( -6.694 8.093 -0.000) 10.503 2.563 ( -4.654 -4.401 -0.000) 6.406 2.685 ( 1.452 -2.975 0.000) 3.310 2.712 ( 2.671 -0.785 0.000) 2.784 3.715 ( -0.031 -0.261 0.000) 0.263 4.627 ( 0.979 2.206 0.000) 2.413 6.194 ( 0.043 0.163 -0.000) 0.169 ======================= Grid point 46 (27/105) ======================= q-point: ( 0.05 -0.05 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.321 ( -12.598 13.669 -0.000) 18.589 0.692 ( 2.562 6.387 0.000) 6.882 0.932 ( -0.006 1.693 -0.000) 1.693 1.104 ( 5.634 1.926 0.000) 5.954 1.213 ( 1.083 2.488 0.000) 2.714 1.473 ( -9.094 7.366 -0.000) 11.703 2.334 ( -7.250 -6.998 -0.000) 10.076 2.626 ( -0.694 -3.146 0.000) 3.221 2.769 ( 3.509 0.067 0.000) 3.510 3.707 ( -0.167 -0.425 -0.000) 0.457 4.699 ( 1.315 2.506 0.000) 2.831 6.199 ( 0.127 0.265 0.000) 0.294 ======================= Grid point 47 (28/105) ======================= q-point: ( 0.05 -0.05 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.362 ( -10.722 13.865 -0.000) 17.527 0.844 ( 1.793 4.638 0.000) 4.972 0.965 ( -0.012 1.154 -0.000) 1.154 1.123 ( -1.354 -3.986 0.000) 4.210 1.227 ( -1.717 -0.190 -0.000) 1.727 1.439 ( -7.745 7.112 -0.000) 10.515 1.980 ( -10.683 -10.524 -0.000) 14.996 2.581 ( 0.363 0.033 0.000) 0.365 2.837 ( 3.084 -0.339 0.000) 3.103 3.688 ( -0.598 -0.808 -0.000) 1.005 4.770 ( 0.969 2.148 0.000) 2.357 6.213 ( 0.396 0.597 0.000) 0.717 ======================= Grid point 48 (29/105) ======================= q-point: ( 0.05 -0.05 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.433 ( -8.548 11.887 -0.000) 14.641 0.934 ( -5.829 -5.347 -0.000) 7.910 0.951 ( 1.102 2.907 0.000) 3.109 0.974 ( -0.620 0.994 -0.000) 1.172 1.154 ( -3.349 -1.506 -0.000) 3.672 1.472 ( -4.426 7.598 -0.000) 8.793 1.528 ( -10.614 -10.877 -0.000) 15.198 2.640 ( 1.813 2.522 0.000) 3.106 2.871 ( 2.106 -1.363 0.000) 2.509 3.653 ( -0.798 -0.988 -0.000) 1.270 4.818 ( 0.214 1.397 -0.000) 1.413 6.235 ( 0.402 0.680 0.000) 0.789 ======================= Grid point 49 (30/105) ======================= q-point: ( 0.05 -0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( -9.532 9.532 -0.000) 13.481 0.797 ( -0.760 0.760 -0.000) 1.075 0.966 ( -0.859 0.859 -0.000) 1.215 1.039 ( 0.284 -0.284 0.000) 0.401 1.052 ( -2.502 2.502 -0.000) 3.538 1.284 ( 0.617 -0.617 0.000) 0.873 1.513 ( -5.566 5.566 -0.000) 7.871 2.694 ( -0.481 0.481 -0.000) 0.680 2.876 ( 1.754 -1.754 0.000) 2.481 3.632 ( 0.101 -0.101 0.000) 0.142 4.834 ( -0.593 0.593 -0.000) 0.839 6.248 ( -0.156 0.156 -0.000) 0.221 ======================= Grid point 56 (31/105) ======================= q-point: ( 0.31 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( -0.000 3.506 0.721) 3.580 0.791 ( -0.000 7.205 -0.115) 7.206 0.969 ( 0.000 0.499 0.282) 0.573 1.221 ( 0.000 5.191 5.405) 7.494 1.305 ( 0.000 5.521 4.028) 6.834 2.011 ( -0.000 10.319 0.281) 10.323 2.331 ( -0.000 -0.346 -8.257) 8.264 2.494 ( 0.000 -4.865 -0.922) 4.951 2.555 ( -0.000 -1.317 -0.742) 1.511 3.615 ( -0.000 0.118 -5.383) 5.384 4.904 ( 0.000 -0.575 10.607) 10.622 6.187 ( -0.000 0.404 -0.932) 1.016 ======================= Grid point 57 (32/105) ======================= q-point: ( 0.31 -0.06 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( -1.462 3.019 0.338) 3.371 0.907 ( -0.315 3.440 -1.437) 3.741 0.981 ( 0.431 0.407 0.204) 0.627 1.278 ( -1.609 1.872 1.874) 3.099 1.367 ( -2.478 2.638 4.942) 6.125 2.055 ( -10.523 7.380 -0.975) 12.890 2.207 ( -8.746 -5.847 -0.813) 10.552 2.465 ( 5.485 -0.462 -1.129) 5.619 2.593 ( 5.363 -2.739 0.278) 6.029 3.610 ( -0.491 -0.130 -5.282) 5.306 4.916 ( 0.204 1.432 6.940) 7.090 6.198 ( 0.070 0.719 -1.264) 1.455 ======================= Grid point 58 (33/105) ======================= q-point: (-0.69 -0.06 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( -1.107 1.520 -0.756) 2.027 0.919 ( -2.088 1.162 -4.477) 5.074 0.997 ( 0.336 0.098 0.170) 0.390 1.230 ( -3.963 -0.769 2.622) 4.814 1.325 ( -3.988 0.678 3.452) 5.318 1.803 ( -12.726 -9.459 0.310) 15.859 2.017 ( -9.673 8.165 -0.546) 12.670 2.588 ( 5.460 0.535 0.269) 5.492 2.635 ( 4.729 -2.912 0.457) 5.572 3.590 ( -1.007 -0.331 -5.198) 5.305 4.956 ( -0.071 2.020 5.468) 5.830 6.218 ( 0.088 1.074 -1.903) 2.187 ======================= Grid point 59 (34/105) ======================= q-point: (-0.69 -0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( -1.228 -1.328 -5.442) 5.735 0.903 ( -3.092 2.813 -3.947) 5.749 1.009 ( 0.772 0.400 -0.008) 0.870 1.128 ( -3.839 -0.384 2.871) 4.809 1.274 ( -2.014 0.989 1.970) 2.986 1.406 ( -9.073 -4.526 2.124) 10.359 2.018 ( -8.267 8.914 -1.259) 12.223 2.629 ( 5.364 -5.347 -1.231) 7.673 2.714 ( 2.446 1.045 1.829) 3.228 3.565 ( -0.905 0.018 -4.889) 4.972 4.984 ( -0.850 1.593 5.241) 5.543 6.238 ( -0.324 0.939 -2.512) 2.701 ======================= Grid point 65 (35/105) ======================= q-point: ( 0.31 -0.06 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.273 ( -0.738 0.738 10.650) 10.701 0.672 ( -4.603 4.603 4.941) 8.173 0.925 ( -0.560 0.560 1.421) 1.627 1.111 ( -5.525 5.525 7.719) 10.983 1.159 ( -3.234 3.234 1.210) 4.731 1.385 ( 0.463 -0.463 -0.903) 1.116 2.362 ( -1.556 1.556 -11.526) 11.734 2.495 ( 1.250 -1.250 -5.501) 5.779 2.737 ( -1.440 1.440 -1.419) 2.482 3.607 ( 0.219 -0.219 -5.965) 5.973 4.959 ( 2.842 -2.842 16.626) 17.105 6.178 ( -0.045 0.045 -0.566) 0.570 ======================= Grid point 67 (36/105) ======================= q-point: (-0.43 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( -0.000 -2.648 -1.578) 3.082 0.840 ( -0.000 -4.963 -4.474) 6.682 0.974 ( 0.000 -0.250 -0.081) 0.263 1.265 ( 0.000 -2.918 -0.960) 3.072 1.423 ( -0.000 -4.583 -2.580) 5.259 2.021 ( 0.000 -10.499 -0.646) 10.519 2.210 ( 0.000 -4.204 2.418) 4.850 2.468 ( -0.000 4.600 1.272) 4.773 2.502 ( 0.000 -0.377 3.380) 3.401 3.541 ( 0.000 -0.231 0.191) 0.300 5.058 ( -0.000 3.166 -2.001) 3.745 6.192 ( -0.000 0.572 -1.761) 1.852 ======================= Grid point 68 (37/105) ======================= q-point: (-0.43 -0.07 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( -3.489 -5.604 -6.183) 9.045 0.778 ( 2.888 -4.155 -4.458) 6.744 0.969 ( 0.255 -0.661 -0.506) 0.871 1.186 ( -0.067 -3.983 -0.611) 4.030 1.318 ( 0.225 -4.343 -4.601) 6.331 1.656 ( -10.037 -10.783 0.032) 14.731 2.182 ( 7.538 -8.180 3.370) 11.623 2.438 ( -4.235 2.867 2.483) 5.685 2.630 ( 4.486 1.648 2.228) 5.273 3.532 ( -0.399 -0.146 0.364) 0.559 5.124 ( -1.004 3.900 -1.656) 4.354 6.206 ( -0.339 1.046 -3.184) 3.368 ======================= Grid point 69 (38/105) ======================= q-point: (-0.43 -0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 1.115 -1.115 -10.331) 10.451 0.767 ( 3.609 -3.609 -4.920) 7.089 0.961 ( 0.685 -0.685 -1.555) 1.832 1.141 ( 2.150 -2.150 0.377) 3.064 1.330 ( 3.074 -3.074 -6.868) 8.129 1.358 ( -0.415 0.415 1.376) 1.496 2.173 ( 8.920 -8.920 3.784) 13.170 2.427 ( -3.802 3.802 2.217) 5.817 2.697 ( 1.393 -1.393 2.060) 2.850 3.526 ( -0.257 0.257 0.522) 0.636 5.156 ( -2.839 2.839 -1.044) 4.149 6.215 ( -0.959 0.959 -3.882) 4.112 ======================= Grid point 73 (39/105) ======================= q-point: ( 0.57 -0.07 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( -2.908 -2.110 2.376) 4.307 0.865 ( 0.954 -2.017 -0.120) 2.234 0.999 ( -0.325 0.552 0.188) 0.668 1.244 ( -0.697 -2.615 -0.093) 2.708 1.380 ( -0.866 -4.855 0.746) 4.988 1.813 ( -8.901 -11.852 -0.406) 14.828 2.008 ( 8.089 -10.475 0.233) 13.237 2.577 ( -2.474 5.373 1.156) 6.027 2.663 ( 1.523 4.039 -1.915) 4.722 3.519 ( -0.004 -1.175 -0.082) 1.178 5.026 ( 0.656 0.551 0.637) 1.067 6.185 ( 0.093 -0.028 0.516) 0.525 ======================= Grid point 74 (40/105) ======================= q-point: ( 0.57 -0.07 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( -4.647 -3.175 8.309) 10.035 0.859 ( 1.299 -1.362 0.262) 1.900 0.998 ( -0.421 0.243 0.919) 1.040 1.171 ( -0.378 -2.665 -1.560) 3.112 1.298 ( 1.068 -1.587 0.859) 2.097 1.433 ( -5.186 -8.464 0.205) 9.928 1.995 ( 9.362 -9.208 0.713) 13.151 2.592 ( -4.174 4.036 1.646) 6.035 2.766 ( 0.678 2.634 -2.553) 3.730 3.498 ( 0.366 -1.087 -0.226) 1.169 5.049 ( 0.814 -0.083 1.197) 1.450 6.186 ( 0.156 -0.097 1.330) 1.343 ======================= Grid point 78 (41/105) ======================= q-point: (-0.17 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.311 ( -0.000 -6.013 -7.926) 9.949 0.358 ( -0.000 -8.872 -6.269) 10.863 0.739 ( -0.000 -6.271 -23.219) 24.051 0.931 ( -0.000 -0.433 -0.717) 0.838 0.966 ( 0.000 -3.679 -0.849) 3.775 1.404 ( 0.000 -5.894 0.819) 5.951 1.733 ( 0.000 -25.898 24.045) 35.340 2.673 ( 0.000 1.770 1.611) 2.393 2.678 ( 0.000 1.314 1.407) 1.926 3.627 ( 0.000 0.848 5.700) 5.763 5.271 ( -0.000 12.608 -12.193) 17.539 6.193 ( -0.000 1.261 -2.075) 2.428 ======================= Grid point 81 (42/105) ======================= q-point: (-0.17 -0.08 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.397 ( 9.564 -7.516 -6.695) 13.884 0.766 ( 4.672 2.634 -3.597) 6.458 0.947 ( 1.469 0.093 -1.227) 1.916 1.178 ( 1.898 3.316 -4.389) 5.819 1.212 ( 2.128 1.134 -2.035) 3.156 1.465 ( 7.434 -8.906 0.450) 11.610 2.304 ( -5.590 -5.549 2.399) 8.234 2.512 ( 1.411 2.078 6.874) 7.319 2.753 ( 0.089 3.367 1.488) 3.682 3.604 ( -0.152 -0.408 6.194) 6.210 4.917 ( -1.296 -0.741 -13.367) 13.450 6.181 ( 0.257 0.081 0.908) 0.947 ======================= Grid point 82 (43/105) ======================= q-point: (-0.17 -0.08 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( 9.624 -7.016 -6.773) 13.701 0.864 ( 1.669 0.465 -0.261) 1.752 0.976 ( 0.988 -0.018 -0.906) 1.340 1.201 ( -2.359 -0.658 -4.858) 5.440 1.208 ( -0.179 -2.359 0.087) 2.368 1.431 ( 6.932 -8.036 0.458) 10.623 1.984 ( -10.102 -10.195 -0.313) 14.356 2.574 ( 1.783 1.836 0.104) 2.561 2.816 ( -0.393 2.900 1.767) 3.419 3.585 ( -0.465 -0.845 6.565) 6.636 4.913 ( 0.573 0.465 -9.442) 9.470 6.192 ( 0.506 0.281 1.353) 1.471 ======================= Grid point 83 (44/105) ======================= q-point: (-0.17 -0.08 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( 8.568 -6.517 -5.158) 11.936 0.832 ( -2.477 -3.078 4.714) 6.151 0.984 ( 0.738 -0.690 -0.894) 1.349 1.093 ( -2.204 -3.045 -5.872) 6.973 1.147 ( -0.184 -2.945 -0.239) 2.961 1.451 ( 7.393 -4.786 1.663) 8.963 1.545 ( -10.627 -10.271 -1.437) 14.849 2.667 ( 2.745 2.190 -2.358) 4.230 2.846 ( -1.408 1.956 2.170) 3.243 3.555 ( -0.546 -0.961 6.496) 6.589 4.937 ( 0.689 0.359 -8.034) 8.071 6.209 ( 0.548 0.279 1.895) 1.992 ======================= Grid point 84 (45/105) ======================= q-point: ( 0.83 -0.08 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 7.313 -7.313 -4.031) 11.100 0.737 ( 0.573 -0.573 5.119) 5.182 0.989 ( 1.714 -1.714 -1.635) 2.923 1.028 ( -0.171 0.171 0.933) 0.964 1.116 ( 1.757 -1.757 -4.605) 5.233 1.304 ( -0.662 0.662 -1.824) 2.050 1.487 ( 5.602 -5.602 2.152) 8.210 2.726 ( 0.357 -0.357 -2.650) 2.697 2.849 ( -1.705 1.705 2.362) 3.376 3.537 ( 0.210 -0.210 6.337) 6.344 4.948 ( 0.194 -0.194 -7.768) 7.773 6.219 ( 0.145 -0.145 2.180) 2.190 ======================= Grid point 89 (46/105) ======================= q-point: ( 0.09 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( -0.000 10.531 -0.000) 10.531 0.497 ( -0.000 9.047 -0.000) 9.047 0.640 ( -0.000 14.531 -0.000) 14.531 0.934 ( -0.000 0.720 -0.000) 0.720 1.053 ( -0.000 5.776 -0.000) 5.776 1.572 ( -0.000 9.917 -0.000) 9.917 2.640 ( 0.000 -3.019 0.000) 3.019 2.655 ( 0.000 -2.610 0.000) 2.610 2.657 ( 0.000 -3.000 0.000) 3.000 3.715 ( 0.000 -0.305 0.000) 0.305 4.617 ( -0.000 2.336 -0.000) 2.336 6.194 ( -0.000 0.190 -0.000) 0.190 ======================= Grid point 90 (47/105) ======================= q-point: ( 0.09 -0.09 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( -8.861 9.809 -0.000) 13.219 0.655 ( 1.177 8.407 -0.000) 8.489 0.941 ( -0.678 1.401 -0.000) 1.557 0.982 ( 6.062 7.292 0.000) 9.483 1.188 ( 1.236 4.754 -0.000) 4.913 1.675 ( -9.787 10.726 -0.000) 14.520 2.467 ( -6.172 -5.260 -0.000) 8.109 2.614 ( 1.740 -3.888 0.000) 4.259 2.686 ( 4.719 -1.773 0.000) 5.041 3.708 ( 0.015 -0.411 0.000) 0.411 4.679 ( 0.693 2.960 -0.000) 3.040 6.198 ( 0.027 0.232 -0.000) 0.234 ======================= Grid point 91 (48/105) ======================= q-point: ( 0.09 -0.09 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( -8.745 10.498 -0.000) 13.663 0.819 ( 0.761 6.140 -0.000) 6.187 0.965 ( -0.012 1.386 -0.000) 1.386 1.127 ( 0.453 0.789 0.000) 0.910 1.257 ( -1.211 1.923 -0.000) 2.272 1.647 ( -12.200 9.562 -0.000) 15.501 2.180 ( -9.315 -8.419 -0.000) 12.556 2.572 ( 0.804 -1.897 0.000) 2.061 2.756 ( 4.969 -1.450 0.000) 5.176 3.696 ( -0.269 -0.650 -0.000) 0.704 4.754 ( 0.691 2.921 -0.000) 3.001 6.207 ( 0.209 0.518 0.000) 0.558 ======================= Grid point 92 (49/105) ======================= q-point: ( 0.09 -0.09 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( -8.067 10.597 -0.000) 13.318 0.936 ( 0.466 4.365 -0.000) 4.389 0.984 ( -0.241 0.689 -0.000) 0.730 1.045 ( -5.149 -3.577 -0.000) 6.269 1.223 ( -3.469 -0.068 -0.000) 3.470 1.618 ( -9.850 10.430 -0.000) 14.346 1.759 ( -12.114 -11.387 -0.000) 16.626 2.602 ( 1.963 2.022 0.000) 2.818 2.809 ( 4.045 -2.409 0.000) 4.708 3.669 ( -0.737 -1.012 -0.000) 1.252 4.815 ( 0.092 2.323 -0.000) 2.325 6.227 ( 0.381 0.863 0.000) 0.943 ======================= Grid point 93 (50/105) ======================= q-point: ( 0.09 -0.09 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( -8.316 10.474 -0.000) 13.374 0.857 ( -5.103 -2.247 -0.000) 5.576 0.987 ( -0.991 1.391 -0.000) 1.708 1.015 ( 0.883 1.849 0.000) 2.049 1.143 ( -4.682 0.934 -0.000) 4.775 1.342 ( -6.771 -7.337 -0.000) 9.984 1.655 ( -8.364 10.193 -0.000) 13.185 2.689 ( 1.046 2.139 0.000) 2.381 2.824 ( 3.376 -3.200 0.000) 4.651 3.636 ( -0.469 -0.717 -0.000) 0.856 4.847 ( -0.721 1.523 -0.000) 1.685 6.249 ( 0.030 0.649 -0.000) 0.649 ======================= Grid point 100 (51/105) ======================= q-point: ( 0.35 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( -0.000 1.874 0.274) 1.894 0.910 ( -0.000 4.557 -1.147) 4.700 0.976 ( -0.000 0.193 0.027) 0.195 1.294 ( 0.000 2.258 1.469) 2.694 1.392 ( 0.000 2.941 5.418) 6.165 2.195 ( -0.000 8.051 0.328) 8.058 2.309 ( -0.000 -1.472 -4.605) 4.835 2.382 ( 0.000 -6.362 -0.683) 6.398 2.520 ( 0.000 -2.325 1.822) 2.954 3.615 ( -0.000 -0.065 -5.120) 5.121 4.914 ( 0.000 1.465 6.812) 6.968 6.197 ( -0.000 0.700 -1.200) 1.389 ======================= Grid point 101 (52/105) ======================= q-point: (-0.65 -0.10 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( -0.138 0.493 -0.562) 0.761 0.952 ( -1.256 1.146 -3.203) 3.626 0.988 ( 0.578 0.173 -0.369) 0.707 1.292 ( -2.118 -0.474 0.759) 2.300 1.393 ( -2.516 0.026 4.762) 5.386 2.048 ( -11.518 -7.962 -0.567) 14.014 2.195 ( -7.830 4.662 -0.302) 9.118 2.458 ( 7.409 -1.200 -0.531) 7.524 2.536 ( 5.076 -2.107 2.206) 5.922 3.606 ( -0.584 -0.269 -5.010) 5.051 4.957 ( -0.040 2.527 4.874) 5.491 6.217 ( 0.056 1.195 -1.762) 2.130 ======================= Grid point 102 (53/105) ======================= q-point: (-0.65 -0.10 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( -0.699 -1.660 -3.673) 4.091 0.943 ( -1.188 0.735 -5.116) 5.303 0.994 ( 0.741 -0.286 0.009) 0.795 1.203 ( -3.460 -1.845 2.061) 4.430 1.327 ( -2.840 -0.347 2.652) 3.901 1.619 ( -11.989 -8.592 0.881) 14.777 2.165 ( -6.490 6.468 -0.624) 9.184 2.510 ( 6.539 -6.309 -0.252) 9.090 2.644 ( 4.438 1.595 1.822) 5.056 3.584 ( -0.952 -0.245 -4.761) 4.861 5.000 ( -0.758 2.370 4.560) 5.195 6.243 ( -0.220 1.436 -2.540) 2.926 ======================= Grid point 103 (54/105) ======================= q-point: (-0.65 -0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 0.727 -0.727 -7.132) 7.206 0.939 ( -0.663 0.663 -4.598) 4.693 1.011 ( 0.466 -0.466 -0.345) 0.744 1.134 ( -1.096 1.096 2.445) 2.895 1.288 ( -1.115 1.115 1.279) 2.030 1.384 ( -1.842 1.842 2.372) 3.523 2.170 ( -6.339 6.339 -0.961) 9.015 2.508 ( 6.677 -6.677 -0.351) 9.449 2.713 ( 1.272 -1.272 1.605) 2.410 3.569 ( -0.449 0.449 -4.518) 4.562 5.017 ( -1.650 1.650 4.624) 5.179 6.257 ( -0.951 0.951 -2.920) 3.214 ======================= Grid point 111 (55/105) ======================= q-point: (-0.39 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( -0.000 -3.920 -2.846) 4.844 0.728 ( -0.000 -5.981 -7.229) 9.382 0.966 ( 0.000 -0.506 -0.143) 0.525 1.187 ( 0.000 -4.805 -1.087) 4.926 1.316 ( -0.000 -5.797 -5.232) 7.809 1.796 ( 0.000 -11.851 -0.381) 11.857 2.068 ( 0.000 -10.118 4.907) 11.245 2.519 ( 0.000 2.032 3.289) 3.866 2.548 ( 0.000 3.384 1.522) 3.710 3.536 ( 0.000 -0.253 0.364) 0.444 5.135 ( -0.000 4.357 -1.495) 4.606 6.210 ( -0.000 1.229 -3.327) 3.547 ======================= Grid point 112 (56/105) ======================= q-point: (-0.39 -0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( -3.224 -4.943 -8.747) 10.551 0.691 ( 3.869 -4.530 -5.876) 8.367 0.954 ( 0.038 -0.753 -0.883) 1.161 1.100 ( 1.724 -4.376 -0.209) 4.708 1.244 ( 3.378 -2.898 -7.783) 8.966 1.453 ( -6.853 -8.889 0.096) 11.224 1.968 ( 10.816 -12.705 4.779) 17.357 2.508 ( -4.064 3.777 2.285) 6.000 2.655 ( 2.672 0.810 2.054) 3.466 3.530 ( -0.191 -0.023 0.717) 0.742 5.205 ( -1.870 3.936 0.391) 4.375 6.234 ( -0.824 1.659 -4.631) 4.987 ======================= Grid point 117 (57/105) ======================= q-point: ( 0.61 -0.11 -0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( -4.267 -3.721 4.521) 7.246 0.813 ( 2.989 -3.325 -1.717) 4.789 1.006 ( -0.246 0.127 0.277) 0.392 1.183 ( -0.538 -3.555 -0.777) 3.678 1.281 ( 0.550 -4.626 0.872) 4.740 1.582 ( -9.445 -10.767 -1.020) 14.359 1.791 ( 10.699 -10.925 1.106) 15.331 2.668 ( -3.281 3.866 2.497) 5.652 2.735 ( 2.200 3.107 -2.655) 4.641 3.493 ( 0.103 -1.359 -0.086) 1.365 5.038 ( 0.267 0.600 0.421) 0.780 6.184 ( 0.044 -0.004 0.454) 0.456 ======================= Grid point 118 (58/105) ======================= q-point: ( 0.61 -0.11 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( -0.353 0.353 9.253) 9.266 0.812 ( 3.335 -3.335 -1.575) 4.973 1.000 ( -0.071 0.071 1.190) 1.194 1.124 ( 1.747 -1.747 -2.360) 3.417 1.283 ( 3.751 -3.751 2.249) 5.762 1.316 ( -0.769 0.769 -2.097) 2.362 1.796 ( 10.531 -10.531 1.560) 14.975 2.668 ( -3.585 3.585 2.898) 5.839 2.796 ( -0.394 0.394 -2.851) 2.905 3.478 ( 0.787 -0.787 -0.190) 1.129 5.048 ( -0.018 0.018 0.692) 0.693 6.185 ( 0.041 -0.041 0.899) 0.900 ======================= Grid point 122 (59/105) ======================= q-point: (-0.13 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.243 ( -0.000 -0.000 -10.655) 10.655 0.243 ( -0.000 -0.000 -10.655) 10.655 0.681 ( -0.000 -0.000 -28.294) 28.294 0.927 ( -0.000 -0.000 -0.702) 0.702 0.927 ( -0.000 -0.000 -0.702) 0.702 1.344 ( 0.000 0.000 1.084) 1.084 1.344 ( 0.000 0.000 1.084) 1.084 2.691 ( 0.000 0.000 1.455) 1.455 2.691 ( 0.000 0.000 1.455) 1.455 3.638 ( 0.000 0.000 6.098) 6.098 5.438 ( 0.000 0.000 2.615) 2.615 6.216 ( -0.000 -0.000 -2.715) 2.715 ======================= Grid point 125 (60/105) ======================= q-point: (-0.13 -0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.313 ( 1.312 1.312 -11.117) 11.271 0.819 ( 2.615 2.615 -2.951) 4.731 0.957 ( 0.807 0.807 -1.209) 1.662 1.207 ( 0.170 0.170 1.420) 1.440 1.248 ( 0.056 0.056 -6.358) 6.358 1.350 ( -0.770 -0.770 0.927) 1.431 2.166 ( -8.091 -8.091 0.538) 11.455 2.545 ( 1.343 1.343 3.366) 3.865 2.804 ( 1.654 1.654 1.612) 2.841 3.594 ( -0.484 -0.484 6.565) 6.601 4.908 ( -0.087 -0.087 -11.404) 11.404 6.184 ( 0.275 0.275 1.118) 1.184 ======================= Grid point 126 (61/105) ======================= q-point: (-0.13 -0.12 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.375 ( 1.623 1.623 -9.142) 9.426 0.864 ( -0.669 -0.669 2.358) 2.541 0.976 ( 0.108 0.108 -0.873) 0.886 1.156 ( -3.423 -3.423 -7.395) 8.839 1.170 ( -1.927 -1.927 1.463) 3.093 1.358 ( 1.227 1.227 1.442) 2.256 1.767 ( -11.291 -11.291 -0.958) 15.996 2.615 ( 2.345 2.345 -1.609) 3.686 2.853 ( 0.726 0.726 1.999) 2.247 3.568 ( -0.781 -0.781 6.746) 6.836 4.924 ( 0.621 0.621 -8.800) 8.844 6.199 ( 0.450 0.450 1.611) 1.732 ======================= Grid point 127 (62/105) ======================= q-point: (-0.13 -0.12 0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.424 ( 0.683 0.683 -6.465) 6.537 0.765 ( -3.000 -3.000 4.940) 6.512 0.972 ( -0.158 -0.158 -1.026) 1.050 1.047 ( -1.562 -1.562 -1.396) 2.614 1.108 ( -0.851 -0.851 -3.315) 3.527 1.376 ( -6.278 -6.278 -1.881) 9.075 1.417 ( 1.149 1.149 2.123) 2.674 2.705 ( 1.565 1.565 -2.700) 3.491 2.866 ( 0.056 0.056 2.336) 2.337 3.540 ( -0.488 -0.488 6.570) 6.606 4.944 ( 0.273 0.273 -8.082) 8.091 6.215 ( 0.246 0.246 2.082) 2.110 ======================= Grid point 133 (63/105) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( -0.000 5.831 -0.000) 5.831 0.644 ( -0.000 9.177 -0.000) 9.177 0.904 ( -0.000 11.854 -0.000) 11.854 0.950 ( -0.000 0.836 -0.000) 0.836 1.173 ( -0.000 5.989 -0.000) 5.989 1.789 ( -0.000 11.327 -0.000) 11.327 2.575 ( 0.000 -3.372 0.000) 3.372 2.587 ( 0.000 -3.923 0.000) 3.923 2.591 ( 0.000 -3.742 0.000) 3.742 3.708 ( 0.000 -0.416 0.000) 0.416 4.672 ( -0.000 3.117 -0.000) 3.117 6.198 ( -0.000 0.224 -0.000) 0.224 ======================= Grid point 134 (64/105) ======================= q-point: ( 0.14 -0.14 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( -4.211 5.889 -0.000) 7.239 0.810 ( 0.174 7.045 -0.000) 7.047 0.965 ( -0.007 0.978 -0.000) 0.978 1.115 ( 0.655 5.885 -0.000) 5.922 1.275 ( -0.603 3.802 -0.000) 3.849 1.887 ( -10.585 10.134 -0.000) 14.654 2.354 ( -8.139 -6.125 -0.000) 10.186 2.539 ( 2.399 -3.377 0.000) 4.142 2.642 ( 6.307 -2.635 0.000) 6.835 3.699 ( -0.044 -0.494 0.000) 0.496 4.743 ( 0.364 3.423 -0.000) 3.443 6.204 ( 0.078 0.424 -0.000) 0.431 ======================= Grid point 135 (65/105) ======================= q-point: ( 0.14 -0.14 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( -4.120 6.168 -0.000) 7.418 0.931 ( -0.005 4.995 -0.000) 4.995 0.984 ( 0.183 0.522 -0.000) 0.553 1.139 ( -4.251 0.315 -0.000) 4.263 1.288 ( -2.864 1.151 -0.000) 3.087 1.842 ( -11.960 9.694 -0.000) 15.396 1.999 ( -11.685 -9.634 -0.000) 15.144 2.557 ( 2.738 0.368 0.000) 2.763 2.711 ( 5.794 -3.091 0.000) 6.567 3.682 ( -0.507 -0.782 -0.000) 0.931 4.814 ( 0.034 3.087 -0.000) 3.087 6.221 ( 0.283 0.894 -0.000) 0.938 ======================= Grid point 136 (66/105) ======================= q-point: ( 0.14 -0.14 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( -3.529 5.945 -0.000) 6.913 0.992 ( -7.778 -1.320 -0.000) 7.889 0.994 ( 0.395 0.491 0.000) 0.630 1.010 ( -0.450 2.876 -0.000) 2.911 1.227 ( -3.933 0.535 -0.000) 3.969 1.540 ( -12.247 -10.125 -0.000) 15.890 1.836 ( -9.512 10.898 -0.000) 14.465 2.651 ( 2.699 2.588 0.000) 3.739 2.742 ( 4.839 -4.232 0.000) 6.428 3.649 ( -0.823 -0.929 -0.000) 1.241 4.862 ( -0.726 2.352 -0.000) 2.462 6.247 ( 0.162 1.065 -0.000) 1.077 ======================= Grid point 137 (67/105) ======================= q-point: ( 0.14 0.86 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( -0.844 0.844 -0.000) 1.194 0.850 ( -7.704 7.704 -0.000) 10.896 1.017 ( -1.334 1.334 -0.000) 1.887 1.025 ( 0.329 -0.329 0.000) 0.465 1.205 ( -4.317 4.317 -0.000) 6.105 1.255 ( 0.400 -0.400 0.000) 0.565 1.858 ( -9.786 9.786 -0.000) 13.840 2.714 ( -0.212 0.212 -0.000) 0.300 2.746 ( 4.602 -4.602 0.000) 6.508 3.628 ( 0.025 -0.025 0.000) 0.035 4.878 ( -1.547 1.547 -0.000) 2.188 6.261 ( -0.516 0.516 -0.000) 0.729 ======================= Grid point 145 (68/105) ======================= q-point: (-0.60 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( -0.000 0.224 -0.464) 0.515 0.970 ( -0.000 1.389 -3.292) 3.573 0.977 ( 0.000 -0.116 0.001) 0.116 1.313 ( 0.000 -0.356 0.183) 0.400 1.419 ( 0.000 -0.198 5.131) 5.135 2.227 ( 0.000 -8.176 -0.880) 8.224 2.275 ( -0.000 -2.216 -2.582) 3.402 2.342 ( -0.000 5.671 0.812) 5.728 2.463 ( 0.000 -3.044 3.598) 4.713 3.612 ( -0.000 -0.236 -4.945) 4.951 4.957 ( 0.000 2.721 4.659) 5.395 6.216 ( -0.000 1.234 -1.706) 2.106 ======================= Grid point 146 (69/105) ======================= q-point: (-0.60 -0.15 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( -0.057 -1.369 -2.147) 2.547 0.960 ( -0.568 -0.468 -5.106) 5.159 0.980 ( 0.579 -0.847 -0.757) 1.275 1.258 ( -1.937 -2.868 1.053) 3.618 1.375 ( -1.733 -1.580 3.383) 4.116 1.864 ( -11.988 -10.112 0.054) 15.683 2.265 ( -1.573 1.107 -1.150) 2.240 2.384 ( 3.957 -4.393 1.862) 6.199 2.544 ( 5.437 1.954 1.885) 6.077 3.600 ( -0.581 -0.372 -4.781) 4.830 5.013 ( -0.459 2.955 4.165) 5.127 6.247 ( -0.118 1.817 -2.512) 3.102 ======================= Grid point 147 (70/105) ======================= q-point: (-0.60 -0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( -0.492 -2.615 -6.312) 6.850 0.936 ( 0.701 -1.334 -5.822) 6.014 0.992 ( 1.243 -0.094 -0.039) 1.247 1.161 ( -1.299 -2.288 2.045) 3.332 1.320 ( -1.530 -0.074 1.367) 2.054 1.473 ( -7.258 -5.770 1.002) 9.326 2.265 ( -1.941 2.213 -1.141) 3.157 2.372 ( 5.469 -5.905 1.309) 8.154 2.665 ( 3.391 0.320 1.587) 3.758 3.581 ( -0.611 -0.082 -4.437) 4.479 5.048 ( -1.415 2.325 4.397) 5.171 6.275 ( -0.832 1.705 -3.190) 3.712 ======================= Grid point 156 (71/105) ======================= q-point: (-0.34 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( -0.000 -5.614 -8.950) 10.565 0.616 ( -0.000 -4.879 -4.774) 6.826 0.955 ( 0.000 -0.583 -0.181) 0.610 1.081 ( 0.000 -5.473 -0.690) 5.516 1.209 ( -0.000 -4.418 -8.985) 10.013 1.563 ( 0.000 -10.917 0.132) 10.918 1.817 ( 0.000 -14.560 4.959) 15.382 2.573 ( 0.000 3.043 2.685) 4.058 2.604 ( 0.000 2.309 1.742) 2.893 3.532 ( 0.000 -0.109 0.803) 0.811 5.224 ( -0.000 4.363 1.142) 4.510 6.243 ( -0.000 2.026 -4.854) 5.260 ======================= Grid point 157 (72/105) ======================= q-point: (-0.34 -0.16 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( 0.517 -0.517 -9.747) 9.774 0.600 ( 4.549 -4.549 -7.142) 9.612 0.943 ( 0.199 -0.199 -0.803) 0.851 1.021 ( 3.287 -3.287 0.028) 4.649 1.195 ( 2.495 -2.495 -12.309) 12.804 1.342 ( 0.985 -0.985 1.373) 1.955 1.700 ( 13.249 -13.249 3.264) 19.019 2.580 ( -3.248 3.248 2.144) 5.069 2.659 ( 0.479 -0.479 1.993) 2.105 3.531 ( -0.069 0.069 1.232) 1.236 5.272 ( -2.564 2.564 3.396) 4.968 6.268 ( -1.565 1.565 -5.343) 5.783 ======================= Grid point 162 (73/105) ======================= q-point: ( 0.66 -0.16 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( -3.928 -3.866 6.855) 8.796 0.731 ( 4.532 -4.783 -3.872) 7.643 1.004 ( -0.230 -0.228 0.678) 0.751 1.103 ( 0.463 -4.288 -1.453) 4.551 1.209 ( 2.169 -2.543 1.001) 3.489 1.408 ( -7.095 -5.972 -2.076) 9.503 1.586 ( 10.139 -9.356 2.049) 13.948 2.734 ( -2.960 2.809 3.330) 5.267 2.783 ( 1.635 1.620 -3.189) 3.933 3.468 ( 0.277 -1.118 -0.077) 1.154 5.049 ( -0.022 0.453 0.221) 0.505 6.184 ( 0.009 0.013 0.320) 0.320 ======================= Grid point 178 (74/105) ======================= q-point: ( 0.18 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( -0.000 3.719 -0.000) 3.719 0.809 ( -0.000 7.335 -0.000) 7.335 0.965 ( -0.000 0.697 -0.000) 0.697 1.107 ( -0.000 8.343 -0.000) 8.343 1.281 ( -0.000 4.570 -0.000) 4.570 2.008 ( -0.000 10.254 -0.000) 10.254 2.505 ( 0.000 -4.143 0.000) 4.143 2.505 ( 0.000 -4.979 0.000) 4.979 2.508 ( 0.000 -3.316 0.000) 3.316 3.699 ( 0.000 -0.426 0.000) 0.426 4.740 ( -0.000 3.597 -0.000) 3.597 6.203 ( -0.000 0.384 -0.000) 0.384 ======================= Grid point 179 (75/105) ======================= q-point: ( 0.18 -0.18 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( -1.326 3.109 -0.000) 3.380 0.934 ( -0.154 5.242 -0.000) 5.244 0.979 ( 0.254 0.399 0.000) 0.473 1.208 ( -2.476 3.231 -0.000) 4.071 1.333 ( -1.604 1.981 -0.000) 2.549 2.069 ( -10.070 7.944 -0.000) 12.826 2.220 ( -10.348 -7.352 -0.000) 12.694 2.489 ( 4.054 -1.516 0.000) 4.329 2.579 ( 7.321 -3.757 0.000) 8.229 3.689 ( -0.234 -0.494 -0.000) 0.547 4.814 ( 0.012 3.597 -0.000) 3.597 6.216 ( 0.147 0.854 -0.000) 0.867 ======================= Grid point 180 (76/105) ======================= q-point: ( 0.18 -0.18 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( -0.965 2.595 -0.000) 2.769 0.985 ( 0.409 0.128 0.000) 0.428 1.019 ( -0.303 3.218 -0.000) 3.232 1.138 ( -6.410 -0.413 -0.000) 6.424 1.300 ( -3.268 0.102 -0.000) 3.270 1.801 ( -13.353 -10.053 -0.000) 16.714 2.025 ( -9.274 8.469 -0.000) 12.559 2.582 ( 4.221 1.923 0.000) 4.639 2.631 ( 6.365 -4.941 0.000) 8.058 3.666 ( -0.811 -0.760 -0.000) 1.111 4.876 ( -0.589 3.033 -0.000) 3.090 6.243 ( 0.192 1.358 -0.000) 1.371 ======================= Grid point 181 (77/105) ======================= q-point: (-0.82 -0.18 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( -0.305 1.081 -0.000) 1.123 1.003 ( -6.874 2.128 -0.000) 7.196 1.005 ( 1.038 0.638 0.000) 1.218 1.045 ( -1.090 0.694 -0.000) 1.292 1.247 ( -2.087 1.357 -0.000) 2.489 1.378 ( -9.884 -5.484 -0.000) 11.304 2.035 ( -7.904 8.846 -0.000) 11.863 2.642 ( 5.835 -5.806 0.000) 8.231 2.693 ( 2.392 1.267 0.000) 2.707 3.635 ( -0.706 -0.419 -0.000) 0.821 4.908 ( -1.423 2.242 -0.000) 2.655 6.269 ( -0.350 1.164 -0.000) 1.215 ======================= Grid point 191 (78/105) ======================= q-point: (-0.56 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( -0.000 -1.227 -1.604) 2.020 0.968 ( -0.000 -1.460 -6.398) 6.563 0.971 ( 0.000 -0.436 0.278) 0.517 1.278 ( 0.000 -3.217 0.672) 3.286 1.392 ( 0.000 -2.119 3.630) 4.204 2.036 ( 0.000 -10.724 -0.631) 10.743 2.195 ( 0.000 -6.413 -0.507) 6.433 2.424 ( 0.000 -0.234 3.340) 3.349 2.443 ( -0.000 4.361 0.880) 4.449 3.606 ( -0.000 -0.412 -4.807) 4.824 5.017 ( 0.000 3.174 4.040) 5.137 6.248 ( -0.000 1.961 -2.492) 3.171 ======================= Grid point 192 (79/105) ======================= q-point: (-0.56 -0.19 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( -0.526 -2.615 -4.151) 4.934 0.920 ( 0.679 -3.193 -7.575) 8.249 0.969 ( 0.899 -0.436 0.422) 1.085 1.181 ( -0.694 -4.658 1.787) 5.037 1.341 ( -0.637 -1.508 1.133) 1.991 1.656 ( -10.182 -10.455 0.131) 14.595 2.156 ( 9.038 -9.920 -0.077) 13.420 2.391 ( -3.866 3.384 1.673) 5.403 2.585 ( 4.359 1.898 1.564) 5.005 3.591 ( -0.404 -0.476 -4.506) 4.549 5.071 ( -0.828 2.759 4.397) 5.256 6.289 ( -0.506 2.348 -3.300) 4.082 ======================= Grid point 193 (80/105) ======================= q-point: (-0.56 -0.19 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 1.248 -1.248 -7.501) 7.706 0.897 ( 2.462 -2.462 -6.342) 7.236 0.982 ( 0.961 -0.961 -0.094) 1.363 1.116 ( 2.094 -2.094 2.311) 3.756 1.329 ( -0.484 0.484 1.083) 1.281 1.402 ( 0.642 -0.642 -0.507) 1.040 2.145 ( 10.204 -10.204 -0.091) 14.431 2.390 ( -3.840 3.840 1.101) 5.541 2.655 ( 1.358 -1.358 1.514) 2.445 3.580 ( -0.029 0.029 -4.238) 4.239 5.090 ( -1.861 1.861 4.672) 5.363 6.309 ( -1.648 1.648 -3.637) 4.320 ======================= Grid point 202 (81/105) ======================= q-point: (-0.30 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( -0.000 -3.989 -9.329) 10.147 0.519 ( -0.000 -4.445 -7.597) 8.802 0.945 ( -0.000 -0.401 -0.222) 0.458 0.983 ( 0.000 -3.945 -0.360) 3.961 1.162 ( -0.000 0.251 -12.793) 12.795 1.383 ( 0.000 -6.621 0.905) 6.682 1.515 ( 0.000 -14.572 1.027) 14.608 2.628 ( 0.000 2.188 2.163) 3.077 2.639 ( 0.000 1.195 1.895) 2.240 3.532 ( 0.000 0.043 1.506) 1.507 5.299 ( 0.000 2.839 4.925) 5.685 6.286 ( -0.000 1.998 -5.352) 5.712 ======================= Grid point 208 (82/105) ======================= q-point: ( 0.70 -0.20 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 0.116 -0.116 7.656) 7.657 0.636 ( 4.212 -4.212 -6.182) 8.585 1.001 ( 0.008 -0.008 1.429) 1.429 1.028 ( 2.516 -2.516 -1.707) 3.947 1.177 ( 0.738 -0.738 0.450) 1.136 1.359 ( -0.862 0.862 -2.831) 3.082 1.430 ( 5.951 -5.951 2.717) 8.844 2.779 ( -1.663 1.663 3.591) 4.292 2.798 ( 0.116 -0.116 -3.494) 3.498 3.451 ( 0.440 -0.440 -0.033) 0.623 5.055 ( -0.167 0.167 0.066) 0.245 6.185 ( -0.008 0.008 0.116) 0.117 ======================= Grid point 224 (83/105) ======================= q-point: ( 0.23 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( -0.000 2.167 -0.000) 2.167 0.935 ( -0.000 5.341 -0.000) 5.341 0.976 ( -0.000 0.314 -0.000) 0.314 1.233 ( -0.000 4.194 -0.000) 4.194 1.350 ( -0.000 2.275 -0.000) 2.275 2.192 ( -0.000 8.114 -0.000) 8.114 2.390 ( 0.000 -6.587 0.000) 6.587 2.428 ( 0.000 -3.338 0.000) 3.338 2.439 ( 0.000 -3.807 0.000) 3.807 3.691 ( 0.000 -0.362 0.000) 0.362 4.814 ( -0.000 3.777 -0.000) 3.777 6.215 ( -0.000 0.830 -0.000) 0.830 ======================= Grid point 225 (84/105) ======================= q-point: ( 0.23 -0.23 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( -0.016 1.209 -0.000) 1.209 0.979 ( 0.195 -0.132 0.000) 0.236 1.022 ( -0.090 3.401 -0.000) 3.402 1.238 ( -3.436 -0.281 -0.000) 3.447 1.353 ( -1.862 0.008 -0.000) 1.862 2.058 ( -12.068 -8.948 -0.000) 15.023 2.200 ( -8.206 5.316 -0.000) 9.777 2.484 ( 5.559 1.055 0.000) 5.658 2.487 ( 7.989 -5.598 0.000) 9.755 3.679 ( -0.487 -0.483 -0.000) 0.686 4.885 ( -0.330 3.493 -0.000) 3.508 6.240 ( 0.124 1.525 -0.000) 1.530 ======================= Grid point 226 (85/105) ======================= q-point: (-0.77 -0.23 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 0.293 0.191 0.000) 0.350 0.986 ( 0.887 0.072 0.000) 0.889 1.062 ( -0.587 0.956 -0.000) 1.122 1.122 ( -4.981 -1.272 -0.000) 5.141 1.297 ( -2.582 -0.216 -0.000) 2.591 1.608 ( -12.680 -8.964 -0.000) 15.529 2.175 ( -6.230 6.560 -0.000) 9.047 2.512 ( 7.270 -7.034 0.000) 10.116 2.623 ( 4.485 1.842 0.000) 4.849 3.653 ( -0.955 -0.560 -0.000) 1.107 4.934 ( -1.113 2.785 -0.000) 3.000 6.275 ( -0.206 1.792 -0.000) 1.804 ======================= Grid point 228 (86/105) ======================= q-point: ( 0.23 0.77 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 0.432 -0.432 0.000) 0.610 1.009 ( 0.560 -0.560 0.000) 0.792 1.050 ( -0.191 0.191 -0.000) 0.269 1.051 ( -2.266 2.266 -0.000) 3.205 1.273 ( -1.181 1.181 -0.000) 1.670 1.346 ( -2.444 2.444 -0.000) 3.457 2.185 ( -6.199 6.199 -0.000) 8.766 2.511 ( 7.310 -7.310 0.000) 10.338 2.694 ( 1.208 -1.208 0.000) 1.708 3.634 ( -0.292 0.292 -0.000) 0.413 4.951 ( -1.968 1.968 -0.000) 2.783 6.292 ( -1.129 1.129 -0.000) 1.597 ======================= Grid point 238 (87/105) ======================= q-point: (-0.51 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( -0.000 -2.199 -2.978) 3.702 0.913 ( -0.000 -4.015 -8.600) 9.491 0.960 ( 0.000 -0.716 0.695) 0.998 1.188 ( 0.000 -5.528 1.716) 5.788 1.348 ( 0.000 -2.113 0.953) 2.318 1.805 ( 0.000 -12.197 -0.436) 12.205 2.019 ( 0.000 -10.822 0.712) 10.845 2.454 ( 0.000 2.817 2.324) 3.652 2.518 ( -0.000 3.148 1.045) 3.317 3.595 ( -0.000 -0.617 -4.553) 4.594 5.079 ( 0.000 2.906 4.426) 5.295 6.294 ( -0.000 2.604 -3.320) 4.219 ======================= Grid point 239 (88/105) ======================= q-point: (-0.51 -0.24 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( -0.754 -2.828 -6.328) 6.972 0.844 ( 2.561 -4.217 -7.279) 8.794 0.958 ( 1.181 -0.673 0.561) 1.471 1.082 ( 1.176 -4.946 2.225) 5.550 1.321 ( 0.670 -0.455 -0.651) 1.039 1.465 ( -5.908 -8.145 -0.583) 10.079 1.930 ( 10.649 -12.160 0.150) 16.164 2.467 ( -3.707 3.941 1.307) 5.566 2.614 ( 2.581 0.900 1.470) 3.104 3.581 ( -0.044 -0.517 -4.140) 4.173 5.120 ( -1.034 2.077 5.025) 5.535 6.337 ( -1.053 2.384 -3.796) 4.605 ======================= Grid point 249 (89/105) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.467 ( -0.000 -0.000 -9.422) 9.422 0.467 ( -0.000 -0.000 -9.422) 9.422 0.941 ( -0.000 -0.000 -0.250) 0.250 0.941 ( -0.000 -0.000 -0.250) 0.250 1.207 ( -0.000 -0.000 -18.181) 18.181 1.315 ( 0.000 0.000 1.337) 1.337 1.315 ( 0.000 0.000 1.337) 1.337 2.651 ( 0.000 0.000 1.949) 1.949 2.651 ( 0.000 0.000 1.949) 1.949 3.533 ( 0.000 0.000 1.899) 1.899 5.328 ( 0.000 0.000 6.845) 6.845 6.308 ( -0.000 -0.000 -5.085) 5.085 ======================= Grid point 271 (90/105) ======================= q-point: ( 0.27 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( -0.000 0.816 -0.000) 0.816 0.977 ( 0.000 -0.223 0.000) 0.223 1.023 ( -0.000 3.456 -0.000) 3.456 1.272 ( 0.000 -0.268 0.000) 0.268 1.372 ( 0.000 -0.000 0.000) 0.000 2.239 ( 0.000 -8.646 0.000) 8.646 2.332 ( -0.000 5.962 -0.000) 5.962 2.348 ( 0.000 -5.593 0.000) 5.593 2.379 ( 0.000 -1.355 0.000) 1.355 3.684 ( 0.000 -0.357 0.000) 0.357 4.888 ( -0.000 3.657 -0.000) 3.657 6.238 ( -0.000 1.579 -0.000) 1.579 ======================= Grid point 272 (91/105) ======================= q-point: (-0.73 -0.27 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 0.488 -0.233 0.000) 0.541 0.972 ( 0.489 -0.519 0.000) 0.713 1.070 ( -0.239 1.234 -0.000) 1.257 1.198 ( -2.633 -3.553 -0.000) 4.422 1.340 ( -1.570 -1.028 -0.000) 1.876 1.864 ( -12.437 -10.350 -0.000) 16.180 2.290 ( -5.458 4.026 -0.000) 6.782 2.351 ( 8.774 -8.179 0.000) 11.995 2.522 ( 5.391 2.368 0.000) 5.888 3.669 ( -0.634 -0.554 -0.000) 0.842 4.951 ( -0.617 3.139 -0.000) 3.199 6.278 ( -0.095 2.254 -0.000) 2.256 ======================= Grid point 274 (92/105) ======================= q-point: (-0.73 -0.27 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 0.733 -1.050 0.000) 1.281 0.986 ( 1.472 -0.125 0.000) 1.477 1.057 ( -0.420 -1.255 0.000) 1.323 1.086 ( -1.259 -2.269 -0.000) 2.595 1.300 ( -1.442 0.655 -0.000) 1.584 1.457 ( -8.271 -5.711 -0.000) 10.051 2.289 ( -4.446 4.960 -0.000) 6.661 2.350 ( 8.849 -9.162 0.000) 12.737 2.646 ( 3.417 0.407 0.000) 3.441 3.644 ( -0.666 -0.268 -0.000) 0.718 4.985 ( -1.493 2.352 -0.000) 2.785 6.313 ( -0.923 2.005 -0.000) 2.207 ======================= Grid point 286 (93/105) ======================= q-point: (-0.47 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( -0.000 -2.572 -4.552) 5.229 0.813 ( -0.000 -5.732 -8.583) 10.321 0.944 ( 0.000 -0.772 1.132) 1.370 1.071 ( 0.000 -5.882 1.998) 6.212 1.314 ( -0.000 -1.190 -1.676) 2.055 1.564 ( 0.000 -11.550 -0.126) 11.551 1.784 ( 0.000 -12.052 -0.109) 12.052 2.522 ( 0.000 3.664 1.738) 4.055 2.570 ( 0.000 2.129 1.188) 2.438 3.582 ( -0.000 -0.737 -4.112) 4.177 5.130 ( 0.000 2.136 5.177) 5.600 6.348 ( -0.000 2.686 -3.809) 4.661 ======================= Grid point 287 (94/105) ======================= q-point: (-0.47 -0.28 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( 0.801 -0.801 -7.304) 7.391 0.760 ( 4.010 -4.010 -6.762) 8.826 0.943 ( 0.819 -0.819 0.935) 1.488 0.998 ( 3.114 -3.114 2.247) 4.944 1.317 ( 0.875 -0.875 0.802) 1.475 1.357 ( 1.518 -1.518 -3.297) 3.934 1.696 ( 10.433 -10.433 -1.158) 14.799 2.540 ( -3.266 3.266 1.281) 4.793 2.619 ( 0.408 -0.408 1.410) 1.524 3.572 ( 0.363 -0.363 -3.779) 3.814 5.152 ( -1.101 1.101 5.581) 5.794 6.378 ( -1.564 1.564 -3.880) 4.466 ======================= Grid point 319 (95/105) ======================= q-point: (-0.68 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 0.000 -0.357 0.000) 0.357 0.967 ( 0.000 -0.767 0.000) 0.767 1.072 ( -0.000 1.359 -0.000) 1.359 1.225 ( 0.000 -4.353 0.000) 4.353 1.356 ( 0.000 -1.313 0.000) 1.313 2.044 ( 0.000 -10.835 0.000) 10.835 2.209 ( 0.000 -8.434 0.000) 8.434 2.378 ( -0.000 1.257 -0.000) 1.257 2.433 ( -0.000 4.274 -0.000) 4.274 3.676 ( 0.000 -0.537 0.000) 0.537 4.958 ( -0.000 3.263 -0.000) 3.263 6.279 ( -0.000 2.425 -0.000) 2.425 ======================= Grid point 321 (96/105) ======================= q-point: (-0.68 -0.32 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 0.582 -1.210 0.000) 1.343 0.959 ( 1.109 -0.755 0.000) 1.342 1.065 ( -0.380 -1.744 0.000) 1.785 1.103 ( -0.462 -5.791 0.000) 5.809 1.324 ( -0.845 -0.332 -0.000) 0.908 1.653 ( -10.632 -10.408 -0.000) 14.878 2.161 ( 9.854 -10.758 0.000) 14.589 2.370 ( -3.820 4.079 -0.000) 5.588 2.567 ( 4.236 1.985 0.000) 4.678 3.657 ( -0.495 -0.708 -0.000) 0.864 5.009 ( -0.813 2.577 -0.000) 2.702 6.328 ( -0.528 2.703 -0.000) 2.754 ======================= Grid point 323 (97/105) ======================= q-point: ( 0.32 0.68 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 1.191 -1.191 0.000) 1.684 0.974 ( 1.205 -1.205 0.000) 1.705 1.026 ( 1.432 -1.432 0.000) 2.025 1.033 ( 2.914 -2.914 0.000) 4.121 1.316 ( -0.564 0.564 -0.000) 0.798 1.400 ( -0.500 0.500 -0.000) 0.706 2.149 ( 10.774 -10.774 0.000) 15.237 2.378 ( -4.021 4.021 -0.000) 5.687 2.637 ( 1.346 -1.346 0.000) 1.903 3.641 ( 0.044 -0.044 0.000) 0.063 5.026 ( -1.725 1.725 -0.000) 2.440 6.352 ( -1.793 1.793 -0.000) 2.536 ======================= Grid point 335 (98/105) ======================= q-point: (-0.42 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( -0.000 -2.033 -6.262) 6.584 0.704 ( -0.000 -4.570 -7.600) 8.869 0.931 ( 0.000 -0.510 1.525) 1.608 0.968 ( 0.000 -4.005 1.827) 4.403 1.298 ( -0.000 -0.522 -1.679) 1.758 1.369 ( 0.000 -7.344 0.337) 7.352 1.571 ( 0.000 -8.378 -3.507) 9.082 2.587 ( 0.000 2.540 1.411) 2.906 2.602 ( 0.000 1.099 1.278) 1.686 3.568 ( -0.000 -0.551 -3.621) 3.663 5.163 ( 0.000 1.110 5.793) 5.898 6.394 ( -0.000 1.777 -3.830) 4.222 ======================= Grid point 368 (99/105) ======================= q-point: (-0.64 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 0.000 -1.164 0.000) 1.164 0.947 ( 0.000 -1.160 0.000) 1.160 1.070 ( 0.000 -1.787 0.000) 1.787 1.107 ( 0.000 -7.168 0.000) 7.168 1.333 ( 0.000 -0.719 0.000) 0.719 1.811 ( 0.000 -12.331 0.000) 12.331 2.013 ( 0.000 -10.991 0.000) 10.991 2.426 ( -0.000 3.341 -0.000) 3.341 2.505 ( -0.000 3.054 -0.000) 3.054 3.662 ( 0.000 -0.868 0.000) 0.868 5.017 ( -0.000 2.651 -0.000) 2.651 6.333 ( -0.000 2.971 -0.000) 2.971 ======================= Grid point 370 (100/105) ======================= q-point: (-0.64 -0.36 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( 0.541 -1.460 0.000) 1.557 0.942 ( 1.699 -0.976 0.000) 1.960 0.978 ( 2.331 -6.367 0.000) 6.780 1.009 ( 0.368 -3.531 0.000) 3.550 1.323 ( -0.311 -0.134 -0.000) 0.338 1.470 ( -5.759 -7.191 -0.000) 9.213 1.931 ( 10.604 -11.870 0.000) 15.917 2.452 ( -3.467 4.031 -0.000) 5.317 2.597 ( 2.500 0.932 0.000) 2.668 3.642 ( -0.030 -0.780 0.000) 0.781 5.053 ( -0.919 1.840 -0.000) 2.057 6.381 ( -1.075 2.517 -0.000) 2.737 ======================= Grid point 385 (101/105) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( -0.000 -0.000 -7.160) 7.160 0.654 ( -0.000 -0.000 -7.160) 7.160 0.926 ( 0.000 0.000 1.710) 1.710 0.926 ( 0.000 0.000 1.710) 1.710 1.292 ( 0.000 0.000 0.607) 0.607 1.292 ( 0.000 0.000 0.607) 0.607 1.483 ( -0.000 -0.000 -7.189) 7.189 2.613 ( 0.000 0.000 1.308) 1.308 2.613 ( 0.000 0.000 1.308) 1.308 3.562 ( -0.000 -0.000 -3.396) 3.396 5.174 ( 0.000 0.000 6.020) 6.020 6.413 ( -0.000 -0.000 -3.738) 3.738 ======================= Grid point 418 (102/105) ======================= q-point: (-0.59 -0.41 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 0.000 -1.377 0.000) 1.377 0.922 ( 0.000 -1.275 0.000) 1.275 0.953 ( 0.000 -7.896 0.000) 7.896 1.006 ( 0.000 -4.158 0.000) 4.158 1.327 ( 0.000 -0.166 0.000) 0.166 1.566 ( 0.000 -11.772 0.000) 11.772 1.787 ( 0.000 -10.920 0.000) 10.920 2.502 ( -0.000 3.931 -0.000) 3.931 2.556 ( -0.000 2.061 -0.000) 2.061 3.642 ( 0.000 -1.087 0.000) 1.087 5.062 ( -0.000 1.873 -0.000) 1.873 6.392 ( -0.000 2.799 -0.000) 2.799 ======================= Grid point 420 (103/105) ======================= q-point: ( 0.41 0.59 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 0.746 -0.746 0.000) 1.055 0.864 ( 4.629 -4.629 0.000) 6.547 0.919 ( 1.350 -1.350 0.000) 1.910 0.944 ( 2.305 -2.305 0.000) 3.260 1.308 ( 0.757 -0.757 0.000) 1.071 1.388 ( 1.730 -1.730 0.000) 2.447 1.712 ( 9.127 -9.127 0.000) 12.907 2.526 ( -3.217 3.217 -0.000) 4.549 2.603 ( 0.356 -0.356 0.000) 0.503 3.628 ( 0.549 -0.549 0.000) 0.777 5.081 ( -0.963 0.963 -0.000) 1.362 6.423 ( -1.540 1.540 -0.000) 2.177 ======================= Grid point 469 (104/105) ======================= q-point: (-0.55 -0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 0.000 -0.918 0.000) 0.918 0.813 ( 0.000 -5.556 0.000) 5.556 0.899 ( 0.000 -0.980 0.000) 0.980 0.925 ( 0.000 -3.414 0.000) 3.414 1.311 ( 0.000 -1.591 0.000) 1.591 1.366 ( 0.000 -7.592 0.000) 7.592 1.612 ( 0.000 -5.855 0.000) 5.855 2.570 ( -0.000 2.658 -0.000) 2.658 2.588 ( -0.000 1.066 -0.000) 1.066 3.622 ( 0.000 -0.822 0.000) 0.822 5.091 ( -0.000 0.973 -0.000) 0.973 6.439 ( -0.000 1.723 -0.000) 1.723 ======================= Grid point 521 (105/105) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 6.53e-05 6.53e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 0.000 0.000 0.000) 0.000 0.753 ( 0.000 -0.000 0.000) 0.000 0.888 ( 0.000 -0.000 0.000) 0.000 0.888 ( 0.000 0.000 0.000) 0.000 1.286 ( 0.000 -0.000 0.000) 0.000 1.286 ( 0.000 0.000 0.000) 0.000 1.558 ( 0.000 0.000 0.000) 0.000 2.598 ( 0.000 -0.000 0.000) 0.000 2.598 ( 0.000 -0.000 0.000) 0.000 3.613 ( 0.000 -0.000 0.000) 0.000 5.101 ( -0.000 0.000 0.000) 0.000 6.457 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/11616 10.0 25.033 25.033 30.558 0.000 0.000 -0.000 3/11616 20.0 7.559 7.559 10.382 0.000 0.000 -0.000 3/11616 30.0 4.409 4.409 6.071 0.000 0.000 -0.000 3/11616 40.0 3.148 3.148 4.322 0.000 0.000 -0.000 3/11616 50.0 2.465 2.465 3.395 0.000 0.000 -0.000 3/11616 60.0 2.032 2.032 2.819 0.000 0.000 -0.000 3/11616 70.0 1.733 1.733 2.421 0.000 0.000 -0.000 3/11616 80.0 1.512 1.512 2.128 0.000 0.000 -0.000 3/11616 90.0 1.342 1.342 1.901 0.000 0.000 -0.000 3/11616 100.0 1.206 1.206 1.719 0.000 0.000 -0.000 3/11616 110.0 1.096 1.096 1.569 0.000 0.000 -0.000 3/11616 120.0 1.004 1.004 1.444 0.000 0.000 -0.000 3/11616 130.0 0.927 0.927 1.337 0.000 0.000 -0.000 3/11616 140.0 0.861 0.861 1.245 0.000 0.000 -0.000 3/11616 150.0 0.803 0.803 1.165 0.000 0.000 -0.000 3/11616 160.0 0.753 0.753 1.095 0.000 0.000 -0.000 3/11616 170.0 0.709 0.709 1.032 0.000 0.000 -0.000 3/11616 180.0 0.670 0.670 0.977 0.000 0.000 -0.000 3/11616 190.0 0.634 0.634 0.927 0.000 0.000 -0.000 3/11616 200.0 0.603 0.603 0.882 0.000 0.000 -0.000 3/11616 210.0 0.574 0.574 0.841 0.000 0.000 -0.000 3/11616 220.0 0.548 0.548 0.803 0.000 0.000 -0.000 3/11616 230.0 0.524 0.524 0.769 0.000 0.000 -0.000 3/11616 240.0 0.502 0.502 0.738 0.000 0.000 -0.000 3/11616 250.0 0.482 0.482 0.709 0.000 0.000 -0.000 3/11616 260.0 0.464 0.464 0.682 0.000 0.000 -0.000 3/11616 270.0 0.447 0.447 0.657 0.000 0.000 -0.000 3/11616 280.0 0.431 0.431 0.634 0.000 0.000 -0.000 3/11616 290.0 0.416 0.416 0.612 0.000 0.000 -0.000 3/11616 300.0 0.402 0.402 0.592 0.000 0.000 -0.000 3/11616 310.0 0.389 0.389 0.574 0.000 0.000 -0.000 3/11616 320.0 0.377 0.377 0.556 0.000 0.000 -0.000 3/11616 330.0 0.366 0.366 0.539 0.000 0.000 -0.000 3/11616 340.0 0.355 0.355 0.524 0.000 0.000 -0.000 3/11616 350.0 0.345 0.345 0.509 0.000 0.000 -0.000 3/11616 360.0 0.335 0.335 0.495 0.000 0.000 -0.000 3/11616 370.0 0.326 0.326 0.482 0.000 0.000 -0.000 3/11616 380.0 0.317 0.317 0.469 0.000 0.000 -0.000 3/11616 390.0 0.309 0.309 0.457 0.000 0.000 -0.000 3/11616 400.0 0.302 0.302 0.446 0.000 0.000 -0.000 3/11616 410.0 0.294 0.294 0.435 0.000 0.000 -0.000 3/11616 420.0 0.287 0.287 0.425 0.000 0.000 -0.000 3/11616 430.0 0.281 0.281 0.415 0.000 0.000 -0.000 3/11616 440.0 0.274 0.274 0.406 0.000 0.000 -0.000 3/11616 450.0 0.268 0.268 0.397 0.000 0.000 -0.000 3/11616 460.0 0.262 0.262 0.388 0.000 0.000 -0.000 3/11616 470.0 0.257 0.257 0.380 0.000 0.000 -0.000 3/11616 480.0 0.251 0.251 0.372 0.000 0.000 -0.000 3/11616 490.0 0.246 0.246 0.365 0.000 0.000 -0.000 3/11616 500.0 0.241 0.241 0.357 0.000 0.000 -0.000 3/11616 510.0 0.237 0.237 0.350 0.000 0.000 -0.000 3/11616 520.0 0.232 0.232 0.344 0.000 0.000 -0.000 3/11616 530.0 0.228 0.228 0.337 0.000 0.000 -0.000 3/11616 540.0 0.223 0.223 0.331 0.000 0.000 -0.000 3/11616 550.0 0.219 0.219 0.325 0.000 0.000 -0.000 3/11616 560.0 0.216 0.216 0.319 0.000 0.000 -0.000 3/11616 570.0 0.212 0.212 0.314 0.000 0.000 -0.000 3/11616 580.0 0.208 0.208 0.308 0.000 0.000 -0.000 3/11616 590.0 0.205 0.205 0.303 0.000 0.000 -0.000 3/11616 600.0 0.201 0.201 0.298 0.000 0.000 -0.000 3/11616 610.0 0.198 0.198 0.293 0.000 0.000 -0.000 3/11616 620.0 0.195 0.195 0.289 0.000 0.000 -0.000 3/11616 630.0 0.192 0.192 0.284 0.000 0.000 -0.000 3/11616 640.0 0.189 0.189 0.280 0.000 0.000 -0.000 3/11616 650.0 0.186 0.186 0.275 0.000 0.000 -0.000 3/11616 660.0 0.183 0.183 0.271 0.000 0.000 -0.000 3/11616 670.0 0.180 0.180 0.267 0.000 0.000 -0.000 3/11616 680.0 0.178 0.178 0.263 0.000 0.000 -0.000 3/11616 690.0 0.175 0.175 0.259 0.000 0.000 -0.000 3/11616 700.0 0.172 0.172 0.256 0.000 0.000 -0.000 3/11616 710.0 0.170 0.170 0.252 0.000 0.000 -0.000 3/11616 720.0 0.168 0.168 0.249 0.000 0.000 -0.000 3/11616 730.0 0.165 0.165 0.245 0.000 0.000 -0.000 3/11616 740.0 0.163 0.163 0.242 0.000 0.000 -0.000 3/11616 750.0 0.161 0.161 0.239 0.000 0.000 -0.000 3/11616 760.0 0.159 0.159 0.236 0.000 0.000 -0.000 3/11616 770.0 0.157 0.157 0.233 0.000 0.000 -0.000 3/11616 780.0 0.155 0.155 0.230 0.000 0.000 -0.000 3/11616 790.0 0.153 0.153 0.227 0.000 0.000 -0.000 3/11616 800.0 0.151 0.151 0.224 0.000 0.000 -0.000 3/11616 810.0 0.149 0.149 0.221 0.000 0.000 -0.000 3/11616 820.0 0.147 0.147 0.218 0.000 0.000 -0.000 3/11616 830.0 0.145 0.145 0.216 0.000 0.000 -0.000 3/11616 840.0 0.144 0.144 0.213 0.000 0.000 -0.000 3/11616 850.0 0.142 0.142 0.211 0.000 0.000 -0.000 3/11616 860.0 0.140 0.140 0.208 0.000 0.000 -0.000 3/11616 870.0 0.139 0.139 0.206 0.000 0.000 -0.000 3/11616 880.0 0.137 0.137 0.204 0.000 0.000 -0.000 3/11616 890.0 0.136 0.136 0.201 0.000 0.000 -0.000 3/11616 900.0 0.134 0.134 0.199 0.000 0.000 -0.000 3/11616 910.0 0.133 0.133 0.197 0.000 0.000 -0.000 3/11616 920.0 0.131 0.131 0.195 0.000 0.000 -0.000 3/11616 930.0 0.130 0.130 0.193 0.000 0.000 -0.000 3/11616 940.0 0.128 0.128 0.191 0.000 0.000 -0.000 3/11616 950.0 0.127 0.127 0.189 0.000 0.000 -0.000 3/11616 960.0 0.126 0.126 0.187 0.000 0.000 -0.000 3/11616 970.0 0.124 0.124 0.185 0.000 0.000 -0.000 3/11616 980.0 0.123 0.123 0.183 0.000 0.000 -0.000 3/11616 990.0 0.122 0.122 0.181 0.000 0.000 -0.000 3/11616 1000.0 0.121 0.121 0.179 0.000 0.000 -0.000 3/11616 Thermal conductivity related properties were written into "kappa-m11188.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:20:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|