----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:12:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 -2.200791525000001 2.200791525000001 5.492633475000000 b 2.200791525000001 -2.200791525000001 5.492633475000000 c 2.200791525000001 2.200791525000001 -5.492633475000000 Atomic positions (fractional): *1 Cl 0.33919634848455 0.33919634848455 0.00000000000000 35.453 2 Cl 0.66080365151545 0.66080365151545 0.00000000000000 35.453 *3 Hg 0.11694048049927 0.11694048049927 0.00000000000000 200.590 4 Hg 0.88305951950073 0.88305951950073 0.00000000000000 200.590 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.401583050000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.401583050000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.985266950000000 Atomic positions (fractional): *1 Cl 0.00000000000000 0.00000000000000 0.33919634848455 35.453 > 1 2 Cl 0.50000000000000 0.50000000000000 0.16080365151545 35.453 > 2 3 Cl 0.50000000000000 0.50000000000000 0.83919634848455 35.453 > 1 4 Cl 0.00000000000000 0.00000000000000 0.66080365151545 35.453 > 2 *5 Hg 0.00000000000000 0.00000000000000 0.11694048049927 200.590 > 3 6 Hg 0.50000000000000 0.50000000000000 0.38305951950073 200.590 > 4 7 Hg 0.50000000000000 0.50000000000000 0.61694048049927 200.590 > 3 8 Hg 0.00000000000000 0.00000000000000 0.88305951950073 200.590 > 4 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.204749150000003 0.000000000000000 0.000000000000000 b 0.000000000000000 13.204749150000003 0.000000000000000 c 0.000000000000000 0.000000000000000 21.970533900000000 Atomic positions (fractional): *1 Cl 0.00000000000000 0.00000000000000 0.16959817424227 35.453 > 1 2 Cl 0.33333333333333 0.00000000000000 0.16959817424227 35.453 > 1 3 Cl 0.66666666666667 0.00000000000000 0.16959817424227 35.453 > 1 4 Cl 0.00000000000000 0.33333333333333 0.16959817424227 35.453 > 1 5 Cl 0.33333333333333 0.33333333333333 0.16959817424227 35.453 > 1 6 Cl 0.66666666666667 0.33333333333333 0.16959817424227 35.453 > 1 7 Cl 0.00000000000000 0.66666666666667 0.16959817424227 35.453 > 1 8 Cl 0.33333333333333 0.66666666666667 0.16959817424227 35.453 > 1 9 Cl 0.66666666666667 0.66666666666667 0.16959817424227 35.453 > 1 10 Cl 0.00000000000000 0.00000000000000 0.66959817424227 35.453 > 1 11 Cl 0.33333333333333 0.00000000000000 0.66959817424227 35.453 > 1 12 Cl 0.66666666666667 0.00000000000000 0.66959817424227 35.453 > 1 13 Cl 0.00000000000000 0.33333333333333 0.66959817424227 35.453 > 1 14 Cl 0.33333333333333 0.33333333333333 0.66959817424227 35.453 > 1 15 Cl 0.66666666666667 0.33333333333333 0.66959817424227 35.453 > 1 16 Cl 0.00000000000000 0.66666666666667 0.66959817424227 35.453 > 1 17 Cl 0.33333333333333 0.66666666666667 0.66959817424227 35.453 > 1 18 Cl 0.66666666666667 0.66666666666667 0.66959817424227 35.453 > 1 19 Cl 0.16666666666667 0.16666666666667 0.08040182575773 35.453 > 2 20 Cl 0.50000000000000 0.16666666666667 0.08040182575773 35.453 > 2 21 Cl 0.83333333333333 0.16666666666667 0.08040182575773 35.453 > 2 22 Cl 0.16666666666667 0.50000000000000 0.08040182575773 35.453 > 2 23 Cl 0.50000000000000 0.50000000000000 0.08040182575773 35.453 > 2 24 Cl 0.83333333333333 0.50000000000000 0.08040182575773 35.453 > 2 25 Cl 0.16666666666667 0.83333333333333 0.08040182575773 35.453 > 2 26 Cl 0.50000000000000 0.83333333333333 0.08040182575773 35.453 > 2 27 Cl 0.83333333333333 0.83333333333333 0.08040182575773 35.453 > 2 28 Cl 0.16666666666667 0.16666666666667 0.58040182575773 35.453 > 2 29 Cl 0.50000000000000 0.16666666666667 0.58040182575773 35.453 > 2 30 Cl 0.83333333333333 0.16666666666667 0.58040182575773 35.453 > 2 31 Cl 0.16666666666667 0.50000000000000 0.58040182575773 35.453 > 2 32 Cl 0.50000000000000 0.50000000000000 0.58040182575773 35.453 > 2 33 Cl 0.83333333333333 0.50000000000000 0.58040182575773 35.453 > 2 34 Cl 0.16666666666667 0.83333333333333 0.58040182575773 35.453 > 2 35 Cl 0.50000000000000 0.83333333333333 0.58040182575773 35.453 > 2 36 Cl 0.83333333333333 0.83333333333333 0.58040182575773 35.453 > 2 37 Cl 0.16666666666667 0.16666666666667 0.41959817424227 35.453 > 1 38 Cl 0.50000000000000 0.16666666666667 0.41959817424227 35.453 > 1 39 Cl 0.83333333333333 0.16666666666667 0.41959817424227 35.453 > 1 40 Cl 0.16666666666667 0.50000000000000 0.41959817424227 35.453 > 1 41 Cl 0.50000000000000 0.50000000000000 0.41959817424227 35.453 > 1 42 Cl 0.83333333333333 0.50000000000000 0.41959817424227 35.453 > 1 43 Cl 0.16666666666667 0.83333333333333 0.41959817424227 35.453 > 1 44 Cl 0.50000000000000 0.83333333333333 0.41959817424227 35.453 > 1 45 Cl 0.83333333333333 0.83333333333333 0.41959817424227 35.453 > 1 46 Cl 0.16666666666667 0.16666666666667 0.91959817424227 35.453 > 1 47 Cl 0.50000000000000 0.16666666666667 0.91959817424227 35.453 > 1 48 Cl 0.83333333333333 0.16666666666667 0.91959817424227 35.453 > 1 49 Cl 0.16666666666667 0.50000000000000 0.91959817424227 35.453 > 1 50 Cl 0.50000000000000 0.50000000000000 0.91959817424227 35.453 > 1 51 Cl 0.83333333333333 0.50000000000000 0.91959817424227 35.453 > 1 52 Cl 0.16666666666667 0.83333333333333 0.91959817424227 35.453 > 1 53 Cl 0.50000000000000 0.83333333333333 0.91959817424227 35.453 > 1 54 Cl 0.83333333333333 0.83333333333333 0.91959817424227 35.453 > 1 55 Cl 0.00000000000000 0.00000000000000 0.33040182575773 35.453 > 2 56 Cl 0.33333333333333 0.00000000000000 0.33040182575773 35.453 > 2 57 Cl 0.66666666666667 0.00000000000000 0.33040182575773 35.453 > 2 58 Cl 0.00000000000000 0.33333333333333 0.33040182575773 35.453 > 2 59 Cl 0.33333333333333 0.33333333333333 0.33040182575773 35.453 > 2 60 Cl 0.66666666666667 0.33333333333333 0.33040182575773 35.453 > 2 61 Cl 0.00000000000000 0.66666666666667 0.33040182575773 35.453 > 2 62 Cl 0.33333333333333 0.66666666666667 0.33040182575773 35.453 > 2 63 Cl 0.66666666666667 0.66666666666667 0.33040182575773 35.453 > 2 64 Cl 0.00000000000000 0.00000000000000 0.83040182575773 35.453 > 2 65 Cl 0.33333333333333 0.00000000000000 0.83040182575773 35.453 > 2 66 Cl 0.66666666666667 0.00000000000000 0.83040182575773 35.453 > 2 67 Cl 0.00000000000000 0.33333333333333 0.83040182575773 35.453 > 2 68 Cl 0.33333333333333 0.33333333333333 0.83040182575773 35.453 > 2 69 Cl 0.66666666666667 0.33333333333333 0.83040182575773 35.453 > 2 70 Cl 0.00000000000000 0.66666666666667 0.83040182575773 35.453 > 2 71 Cl 0.33333333333333 0.66666666666667 0.83040182575773 35.453 > 2 72 Cl 0.66666666666667 0.66666666666667 0.83040182575773 35.453 > 2 *73 Hg 0.00000000000000 0.00000000000000 0.05847024024964 200.590 > 3 74 Hg 0.33333333333333 0.00000000000000 0.05847024024964 200.590 > 3 75 Hg 0.66666666666667 0.00000000000000 0.05847024024964 200.590 > 3 76 Hg 0.00000000000000 0.33333333333333 0.05847024024964 200.590 > 3 77 Hg 0.33333333333333 0.33333333333333 0.05847024024964 200.590 > 3 78 Hg 0.66666666666667 0.33333333333333 0.05847024024964 200.590 > 3 79 Hg 0.00000000000000 0.66666666666667 0.05847024024964 200.590 > 3 80 Hg 0.33333333333333 0.66666666666667 0.05847024024964 200.590 > 3 81 Hg 0.66666666666667 0.66666666666667 0.05847024024964 200.590 > 3 82 Hg 0.00000000000000 0.00000000000000 0.55847024024964 200.590 > 3 83 Hg 0.33333333333333 0.00000000000000 0.55847024024964 200.590 > 3 84 Hg 0.66666666666667 0.00000000000000 0.55847024024964 200.590 > 3 85 Hg 0.00000000000000 0.33333333333333 0.55847024024964 200.590 > 3 86 Hg 0.33333333333333 0.33333333333333 0.55847024024964 200.590 > 3 87 Hg 0.66666666666667 0.33333333333333 0.55847024024964 200.590 > 3 88 Hg 0.00000000000000 0.66666666666667 0.55847024024964 200.590 > 3 89 Hg 0.33333333333333 0.66666666666667 0.55847024024964 200.590 > 3 90 Hg 0.66666666666667 0.66666666666667 0.55847024024964 200.590 > 3 91 Hg 0.16666666666667 0.16666666666667 0.19152975975036 200.590 > 4 92 Hg 0.50000000000000 0.16666666666667 0.19152975975036 200.590 > 4 93 Hg 0.83333333333333 0.16666666666667 0.19152975975036 200.590 > 4 94 Hg 0.16666666666667 0.50000000000000 0.19152975975036 200.590 > 4 95 Hg 0.50000000000000 0.50000000000000 0.19152975975036 200.590 > 4 96 Hg 0.83333333333333 0.50000000000000 0.19152975975036 200.590 > 4 97 Hg 0.16666666666667 0.83333333333333 0.19152975975036 200.590 > 4 98 Hg 0.50000000000000 0.83333333333333 0.19152975975036 200.590 > 4 99 Hg 0.83333333333333 0.83333333333333 0.19152975975036 200.590 > 4 100 Hg 0.16666666666667 0.16666666666667 0.69152975975036 200.590 > 4 101 Hg 0.50000000000000 0.16666666666667 0.69152975975036 200.590 > 4 102 Hg 0.83333333333333 0.16666666666667 0.69152975975036 200.590 > 4 103 Hg 0.16666666666667 0.50000000000000 0.69152975975036 200.590 > 4 104 Hg 0.50000000000000 0.50000000000000 0.69152975975036 200.590 > 4 105 Hg 0.83333333333333 0.50000000000000 0.69152975975036 200.590 > 4 106 Hg 0.16666666666667 0.83333333333333 0.69152975975036 200.590 > 4 107 Hg 0.50000000000000 0.83333333333333 0.69152975975036 200.590 > 4 108 Hg 0.83333333333333 0.83333333333333 0.69152975975036 200.590 > 4 109 Hg 0.16666666666667 0.16666666666667 0.30847024024964 200.590 > 3 110 Hg 0.50000000000000 0.16666666666667 0.30847024024964 200.590 > 3 111 Hg 0.83333333333333 0.16666666666667 0.30847024024964 200.590 > 3 112 Hg 0.16666666666667 0.50000000000000 0.30847024024964 200.590 > 3 113 Hg 0.50000000000000 0.50000000000000 0.30847024024964 200.590 > 3 114 Hg 0.83333333333333 0.50000000000000 0.30847024024964 200.590 > 3 115 Hg 0.16666666666667 0.83333333333333 0.30847024024964 200.590 > 3 116 Hg 0.50000000000000 0.83333333333333 0.30847024024964 200.590 > 3 117 Hg 0.83333333333333 0.83333333333333 0.30847024024964 200.590 > 3 118 Hg 0.16666666666667 0.16666666666667 0.80847024024964 200.590 > 3 119 Hg 0.50000000000000 0.16666666666667 0.80847024024964 200.590 > 3 120 Hg 0.83333333333333 0.16666666666667 0.80847024024964 200.590 > 3 121 Hg 0.16666666666667 0.50000000000000 0.80847024024964 200.590 > 3 122 Hg 0.50000000000000 0.50000000000000 0.80847024024964 200.590 > 3 123 Hg 0.83333333333333 0.50000000000000 0.80847024024964 200.590 > 3 124 Hg 0.16666666666667 0.83333333333333 0.80847024024964 200.590 > 3 125 Hg 0.50000000000000 0.83333333333333 0.80847024024964 200.590 > 3 126 Hg 0.83333333333333 0.83333333333333 0.80847024024964 200.590 > 3 127 Hg 0.00000000000000 0.00000000000000 0.44152975975036 200.590 > 4 128 Hg 0.33333333333333 0.00000000000000 0.44152975975036 200.590 > 4 129 Hg 0.66666666666667 0.00000000000000 0.44152975975036 200.590 > 4 130 Hg 0.00000000000000 0.33333333333333 0.44152975975036 200.590 > 4 131 Hg 0.33333333333333 0.33333333333333 0.44152975975036 200.590 > 4 132 Hg 0.66666666666667 0.33333333333333 0.44152975975036 200.590 > 4 133 Hg 0.00000000000000 0.66666666666667 0.44152975975036 200.590 > 4 134 Hg 0.33333333333333 0.66666666666667 0.44152975975036 200.590 > 4 135 Hg 0.66666666666667 0.66666666666667 0.44152975975036 200.590 > 4 136 Hg 0.00000000000000 0.00000000000000 0.94152975975036 200.590 > 4 137 Hg 0.33333333333333 0.00000000000000 0.94152975975036 200.590 > 4 138 Hg 0.66666666666667 0.00000000000000 0.94152975975036 200.590 > 4 139 Hg 0.00000000000000 0.33333333333333 0.94152975975036 200.590 > 4 140 Hg 0.33333333333333 0.33333333333333 0.94152975975036 200.590 > 4 141 Hg 0.66666666666667 0.33333333333333 0.94152975975036 200.590 > 4 142 Hg 0.00000000000000 0.66666666666667 0.94152975975036 200.590 > 4 143 Hg 0.33333333333333 0.66666666666667 0.94152975975036 200.590 > 4 144 Hg 0.66666666666667 0.66666666666667 0.94152975975036 200.590 > 4 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3953251 0.0000000 0.0000000 0.0000000 4.3953251 0.0000000 0.0000000 0.0000000 7.3578890 -------------------------- Born effective charges -------------------------- 1 Cl -1.3818846 0.0000000 0.0000000 0.0000000 -1.3818846 0.0000000 0.0000000 0.0000000 -2.3924819 2 Cl -1.3818846 0.0000000 0.0000000 0.0000000 -1.3818846 0.0000000 0.0000000 0.0000000 -2.3924819 3 Hg 1.3818846 0.0000000 0.0000000 0.0000000 1.3818846 0.0000000 0.0000000 0.0000000 2.3924819 4 Hg 1.3818846 0.0000000 0.0000000 0.0000000 1.3818846 0.0000000 0.0000000 0.0000000 2.3924819 ---------------------------------------------------------------------------- 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): 0.007 Solver_block: 80 / 80 - Time: 0.186 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.195 --------------------------------- 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 05:12:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:12:54]------------------------- 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 -2.200791525000001 2.200791525000001 5.492633475000000 b 2.200791525000001 -2.200791525000001 5.492633475000000 c 2.200791525000001 2.200791525000001 -5.492633475000000 Atomic positions (fractional): 1 Cl 0.33919634848455 0.33919634848455 0.00000000000000 35.453 2 Cl 0.66080365151545 0.66080365151545 0.00000000000000 35.453 3 Hg 0.11694048049927 0.11694048049927 0.00000000000000 200.590 4 Hg 0.88305951950073 0.88305951950073 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.204749150000003 0.000000000000000 0.000000000000000 b 0.000000000000000 13.204749150000003 0.000000000000000 c 0.000000000000000 0.000000000000000 21.970533900000000 Atomic positions (fractional): 1 Cl 0.00000000000000 0.00000000000000 0.16959817424227 35.453 > 1 2 Cl 0.33333333333333 0.00000000000000 0.16959817424227 35.453 > 1 3 Cl 0.66666666666667 0.00000000000000 0.16959817424227 35.453 > 1 4 Cl 0.00000000000000 0.33333333333333 0.16959817424227 35.453 > 1 5 Cl 0.33333333333333 0.33333333333333 0.16959817424227 35.453 > 1 6 Cl 0.66666666666667 0.33333333333333 0.16959817424227 35.453 > 1 7 Cl 0.00000000000000 0.66666666666667 0.16959817424227 35.453 > 1 8 Cl 0.33333333333333 0.66666666666667 0.16959817424227 35.453 > 1 9 Cl 0.66666666666667 0.66666666666667 0.16959817424227 35.453 > 1 10 Cl 0.00000000000000 0.00000000000000 0.66959817424227 35.453 > 1 11 Cl 0.33333333333333 0.00000000000000 0.66959817424227 35.453 > 1 12 Cl 0.66666666666667 0.00000000000000 0.66959817424227 35.453 > 1 13 Cl 0.00000000000000 0.33333333333333 0.66959817424227 35.453 > 1 14 Cl 0.33333333333333 0.33333333333333 0.66959817424227 35.453 > 1 15 Cl 0.66666666666667 0.33333333333333 0.66959817424227 35.453 > 1 16 Cl 0.00000000000000 0.66666666666667 0.66959817424227 35.453 > 1 17 Cl 0.33333333333333 0.66666666666667 0.66959817424227 35.453 > 1 18 Cl 0.66666666666667 0.66666666666667 0.66959817424227 35.453 > 1 19 Cl 0.16666666666667 0.16666666666667 0.08040182575773 35.453 > 19 20 Cl 0.50000000000000 0.16666666666667 0.08040182575773 35.453 > 19 21 Cl 0.83333333333333 0.16666666666667 0.08040182575773 35.453 > 19 22 Cl 0.16666666666667 0.50000000000000 0.08040182575773 35.453 > 19 23 Cl 0.50000000000000 0.50000000000000 0.08040182575773 35.453 > 19 24 Cl 0.83333333333333 0.50000000000000 0.08040182575773 35.453 > 19 25 Cl 0.16666666666667 0.83333333333333 0.08040182575773 35.453 > 19 26 Cl 0.50000000000000 0.83333333333333 0.08040182575773 35.453 > 19 27 Cl 0.83333333333333 0.83333333333333 0.08040182575773 35.453 > 19 28 Cl 0.16666666666667 0.16666666666667 0.58040182575773 35.453 > 19 29 Cl 0.50000000000000 0.16666666666667 0.58040182575773 35.453 > 19 30 Cl 0.83333333333333 0.16666666666667 0.58040182575773 35.453 > 19 31 Cl 0.16666666666667 0.50000000000000 0.58040182575773 35.453 > 19 32 Cl 0.50000000000000 0.50000000000000 0.58040182575773 35.453 > 19 33 Cl 0.83333333333333 0.50000000000000 0.58040182575773 35.453 > 19 34 Cl 0.16666666666667 0.83333333333333 0.58040182575773 35.453 > 19 35 Cl 0.50000000000000 0.83333333333333 0.58040182575773 35.453 > 19 36 Cl 0.83333333333333 0.83333333333333 0.58040182575773 35.453 > 19 37 Cl 0.16666666666667 0.16666666666667 0.41959817424227 35.453 > 1 38 Cl 0.50000000000000 0.16666666666667 0.41959817424227 35.453 > 1 39 Cl 0.83333333333333 0.16666666666667 0.41959817424227 35.453 > 1 40 Cl 0.16666666666667 0.50000000000000 0.41959817424227 35.453 > 1 41 Cl 0.50000000000000 0.50000000000000 0.41959817424227 35.453 > 1 42 Cl 0.83333333333333 0.50000000000000 0.41959817424227 35.453 > 1 43 Cl 0.16666666666667 0.83333333333333 0.41959817424227 35.453 > 1 44 Cl 0.50000000000000 0.83333333333333 0.41959817424227 35.453 > 1 45 Cl 0.83333333333333 0.83333333333333 0.41959817424227 35.453 > 1 46 Cl 0.16666666666667 0.16666666666667 0.91959817424227 35.453 > 1 47 Cl 0.50000000000000 0.16666666666667 0.91959817424227 35.453 > 1 48 Cl 0.83333333333333 0.16666666666667 0.91959817424227 35.453 > 1 49 Cl 0.16666666666667 0.50000000000000 0.91959817424227 35.453 > 1 50 Cl 0.50000000000000 0.50000000000000 0.91959817424227 35.453 > 1 51 Cl 0.83333333333333 0.50000000000000 0.91959817424227 35.453 > 1 52 Cl 0.16666666666667 0.83333333333333 0.91959817424227 35.453 > 1 53 Cl 0.50000000000000 0.83333333333333 0.91959817424227 35.453 > 1 54 Cl 0.83333333333333 0.83333333333333 0.91959817424227 35.453 > 1 55 Cl 0.00000000000000 0.00000000000000 0.33040182575773 35.453 > 19 56 Cl 0.33333333333333 0.00000000000000 0.33040182575773 35.453 > 19 57 Cl 0.66666666666667 0.00000000000000 0.33040182575773 35.453 > 19 58 Cl 0.00000000000000 0.33333333333333 0.33040182575773 35.453 > 19 59 Cl 0.33333333333333 0.33333333333333 0.33040182575773 35.453 > 19 60 Cl 0.66666666666667 0.33333333333333 0.33040182575773 35.453 > 19 61 Cl 0.00000000000000 0.66666666666667 0.33040182575773 35.453 > 19 62 Cl 0.33333333333333 0.66666666666667 0.33040182575773 35.453 > 19 63 Cl 0.66666666666667 0.66666666666667 0.33040182575773 35.453 > 19 64 Cl 0.00000000000000 0.00000000000000 0.83040182575773 35.453 > 19 65 Cl 0.33333333333333 0.00000000000000 0.83040182575773 35.453 > 19 66 Cl 0.66666666666667 0.00000000000000 0.83040182575773 35.453 > 19 67 Cl 0.00000000000000 0.33333333333333 0.83040182575773 35.453 > 19 68 Cl 0.33333333333333 0.33333333333333 0.83040182575773 35.453 > 19 69 Cl 0.66666666666667 0.33333333333333 0.83040182575773 35.453 > 19 70 Cl 0.00000000000000 0.66666666666667 0.83040182575773 35.453 > 19 71 Cl 0.33333333333333 0.66666666666667 0.83040182575773 35.453 > 19 72 Cl 0.66666666666667 0.66666666666667 0.83040182575773 35.453 > 19 73 Hg 0.00000000000000 0.00000000000000 0.05847024024964 200.590 > 73 74 Hg 0.33333333333333 0.00000000000000 0.05847024024964 200.590 > 73 75 Hg 0.66666666666667 0.00000000000000 0.05847024024964 200.590 > 73 76 Hg 0.00000000000000 0.33333333333333 0.05847024024964 200.590 > 73 77 Hg 0.33333333333333 0.33333333333333 0.05847024024964 200.590 > 73 78 Hg 0.66666666666667 0.33333333333333 0.05847024024964 200.590 > 73 79 Hg 0.00000000000000 0.66666666666667 0.05847024024964 200.590 > 73 80 Hg 0.33333333333333 0.66666666666667 0.05847024024964 200.590 > 73 81 Hg 0.66666666666667 0.66666666666667 0.05847024024964 200.590 > 73 82 Hg 0.00000000000000 0.00000000000000 0.55847024024964 200.590 > 73 83 Hg 0.33333333333333 0.00000000000000 0.55847024024964 200.590 > 73 84 Hg 0.66666666666667 0.00000000000000 0.55847024024964 200.590 > 73 85 Hg 0.00000000000000 0.33333333333333 0.55847024024964 200.590 > 73 86 Hg 0.33333333333333 0.33333333333333 0.55847024024964 200.590 > 73 87 Hg 0.66666666666667 0.33333333333333 0.55847024024964 200.590 > 73 88 Hg 0.00000000000000 0.66666666666667 0.55847024024964 200.590 > 73 89 Hg 0.33333333333333 0.66666666666667 0.55847024024964 200.590 > 73 90 Hg 0.66666666666667 0.66666666666667 0.55847024024964 200.590 > 73 91 Hg 0.16666666666667 0.16666666666667 0.19152975975036 200.590 > 91 92 Hg 0.50000000000000 0.16666666666667 0.19152975975036 200.590 > 91 93 Hg 0.83333333333333 0.16666666666667 0.19152975975036 200.590 > 91 94 Hg 0.16666666666667 0.50000000000000 0.19152975975036 200.590 > 91 95 Hg 0.50000000000000 0.50000000000000 0.19152975975036 200.590 > 91 96 Hg 0.83333333333333 0.50000000000000 0.19152975975036 200.590 > 91 97 Hg 0.16666666666667 0.83333333333333 0.19152975975036 200.590 > 91 98 Hg 0.50000000000000 0.83333333333333 0.19152975975036 200.590 > 91 99 Hg 0.83333333333333 0.83333333333333 0.19152975975036 200.590 > 91 100 Hg 0.16666666666667 0.16666666666667 0.69152975975036 200.590 > 91 101 Hg 0.50000000000000 0.16666666666667 0.69152975975036 200.590 > 91 102 Hg 0.83333333333333 0.16666666666667 0.69152975975036 200.590 > 91 103 Hg 0.16666666666667 0.50000000000000 0.69152975975036 200.590 > 91 104 Hg 0.50000000000000 0.50000000000000 0.69152975975036 200.590 > 91 105 Hg 0.83333333333333 0.50000000000000 0.69152975975036 200.590 > 91 106 Hg 0.16666666666667 0.83333333333333 0.69152975975036 200.590 > 91 107 Hg 0.50000000000000 0.83333333333333 0.69152975975036 200.590 > 91 108 Hg 0.83333333333333 0.83333333333333 0.69152975975036 200.590 > 91 109 Hg 0.16666666666667 0.16666666666667 0.30847024024964 200.590 > 73 110 Hg 0.50000000000000 0.16666666666667 0.30847024024964 200.590 > 73 111 Hg 0.83333333333333 0.16666666666667 0.30847024024964 200.590 > 73 112 Hg 0.16666666666667 0.50000000000000 0.30847024024964 200.590 > 73 113 Hg 0.50000000000000 0.50000000000000 0.30847024024964 200.590 > 73 114 Hg 0.83333333333333 0.50000000000000 0.30847024024964 200.590 > 73 115 Hg 0.16666666666667 0.83333333333333 0.30847024024964 200.590 > 73 116 Hg 0.50000000000000 0.83333333333333 0.30847024024964 200.590 > 73 117 Hg 0.83333333333333 0.83333333333333 0.30847024024964 200.590 > 73 118 Hg 0.16666666666667 0.16666666666667 0.80847024024964 200.590 > 73 119 Hg 0.50000000000000 0.16666666666667 0.80847024024964 200.590 > 73 120 Hg 0.83333333333333 0.16666666666667 0.80847024024964 200.590 > 73 121 Hg 0.16666666666667 0.50000000000000 0.80847024024964 200.590 > 73 122 Hg 0.50000000000000 0.50000000000000 0.80847024024964 200.590 > 73 123 Hg 0.83333333333333 0.50000000000000 0.80847024024964 200.590 > 73 124 Hg 0.16666666666667 0.83333333333333 0.80847024024964 200.590 > 73 125 Hg 0.50000000000000 0.83333333333333 0.80847024024964 200.590 > 73 126 Hg 0.83333333333333 0.83333333333333 0.80847024024964 200.590 > 73 127 Hg 0.00000000000000 0.00000000000000 0.44152975975036 200.590 > 91 128 Hg 0.33333333333333 0.00000000000000 0.44152975975036 200.590 > 91 129 Hg 0.66666666666667 0.00000000000000 0.44152975975036 200.590 > 91 130 Hg 0.00000000000000 0.33333333333333 0.44152975975036 200.590 > 91 131 Hg 0.33333333333333 0.33333333333333 0.44152975975036 200.590 > 91 132 Hg 0.66666666666667 0.33333333333333 0.44152975975036 200.590 > 91 133 Hg 0.00000000000000 0.66666666666667 0.44152975975036 200.590 > 91 134 Hg 0.33333333333333 0.66666666666667 0.44152975975036 200.590 > 91 135 Hg 0.66666666666667 0.66666666666667 0.44152975975036 200.590 > 91 136 Hg 0.00000000000000 0.00000000000000 0.94152975975036 200.590 > 91 137 Hg 0.33333333333333 0.00000000000000 0.94152975975036 200.590 > 91 138 Hg 0.66666666666667 0.00000000000000 0.94152975975036 200.590 > 91 139 Hg 0.00000000000000 0.33333333333333 0.94152975975036 200.590 > 91 140 Hg 0.33333333333333 0.33333333333333 0.94152975975036 200.590 > 91 141 Hg 0.66666666666667 0.33333333333333 0.94152975975036 200.590 > 91 142 Hg 0.00000000000000 0.66666666666667 0.94152975975036 200.590 > 91 143 Hg 0.33333333333333 0.66666666666667 0.94152975975036 200.590 > 91 144 Hg 0.66666666666667 0.66666666666667 0.94152975975036 200.590 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3953251 0.0000000 0.0000000 0.0000000 4.3953251 0.0000000 0.0000000 0.0000000 7.3578890 -------------------------- Born effective charges -------------------------- 1 Cl -1.3818846 0.0000000 0.0000000 0.0000000 -1.3818846 0.0000000 0.0000000 0.0000000 -2.3924819 2 Cl -1.3818846 0.0000000 0.0000000 0.0000000 -1.3818846 0.0000000 0.0000000 0.0000000 -2.3924819 3 Hg 1.3818846 0.0000000 0.0000000 0.0000000 1.3818846 0.0000000 0.0000000 0.0000000 2.3924819 4 Hg 1.3818846 0.0000000 0.0000000 0.0000000 1.3818846 0.0000000 0.0000000 0.0000000 2.3924819 ---------------------------------------------------------------------------- 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 05:12:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:12:59]------------------------- 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 -2.200791525000001 2.200791525000001 5.492633475000000 b 2.200791525000001 -2.200791525000001 5.492633475000000 c 2.200791525000001 2.200791525000001 -5.492633475000000 Atomic positions (fractional): 1 Cl 0.33919634848455 0.33919634848455 0.00000000000000 35.453 2 Cl 0.66080365151545 0.66080365151545 0.00000000000000 35.453 3 Hg 0.11694048049927 0.11694048049927 0.00000000000000 200.590 4 Hg 0.88305951950073 0.88305951950073 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.204749150000003 0.000000000000000 0.000000000000000 b 0.000000000000000 13.204749150000003 0.000000000000000 c 0.000000000000000 0.000000000000000 21.970533900000000 Atomic positions (fractional): 1 Cl 0.00000000000000 0.00000000000000 0.16959817424227 35.453 > 1 2 Cl 0.33333333333333 0.00000000000000 0.16959817424227 35.453 > 1 3 Cl 0.66666666666667 0.00000000000000 0.16959817424227 35.453 > 1 4 Cl 0.00000000000000 0.33333333333333 0.16959817424227 35.453 > 1 5 Cl 0.33333333333333 0.33333333333333 0.16959817424227 35.453 > 1 6 Cl 0.66666666666667 0.33333333333333 0.16959817424227 35.453 > 1 7 Cl 0.00000000000000 0.66666666666667 0.16959817424227 35.453 > 1 8 Cl 0.33333333333333 0.66666666666667 0.16959817424227 35.453 > 1 9 Cl 0.66666666666667 0.66666666666667 0.16959817424227 35.453 > 1 10 Cl 0.00000000000000 0.00000000000000 0.66959817424227 35.453 > 1 11 Cl 0.33333333333333 0.00000000000000 0.66959817424227 35.453 > 1 12 Cl 0.66666666666667 0.00000000000000 0.66959817424227 35.453 > 1 13 Cl 0.00000000000000 0.33333333333333 0.66959817424227 35.453 > 1 14 Cl 0.33333333333333 0.33333333333333 0.66959817424227 35.453 > 1 15 Cl 0.66666666666667 0.33333333333333 0.66959817424227 35.453 > 1 16 Cl 0.00000000000000 0.66666666666667 0.66959817424227 35.453 > 1 17 Cl 0.33333333333333 0.66666666666667 0.66959817424227 35.453 > 1 18 Cl 0.66666666666667 0.66666666666667 0.66959817424227 35.453 > 1 19 Cl 0.16666666666667 0.16666666666667 0.08040182575773 35.453 > 19 20 Cl 0.50000000000000 0.16666666666667 0.08040182575773 35.453 > 19 21 Cl 0.83333333333333 0.16666666666667 0.08040182575773 35.453 > 19 22 Cl 0.16666666666667 0.50000000000000 0.08040182575773 35.453 > 19 23 Cl 0.50000000000000 0.50000000000000 0.08040182575773 35.453 > 19 24 Cl 0.83333333333333 0.50000000000000 0.08040182575773 35.453 > 19 25 Cl 0.16666666666667 0.83333333333333 0.08040182575773 35.453 > 19 26 Cl 0.50000000000000 0.83333333333333 0.08040182575773 35.453 > 19 27 Cl 0.83333333333333 0.83333333333333 0.08040182575773 35.453 > 19 28 Cl 0.16666666666667 0.16666666666667 0.58040182575773 35.453 > 19 29 Cl 0.50000000000000 0.16666666666667 0.58040182575773 35.453 > 19 30 Cl 0.83333333333333 0.16666666666667 0.58040182575773 35.453 > 19 31 Cl 0.16666666666667 0.50000000000000 0.58040182575773 35.453 > 19 32 Cl 0.50000000000000 0.50000000000000 0.58040182575773 35.453 > 19 33 Cl 0.83333333333333 0.50000000000000 0.58040182575773 35.453 > 19 34 Cl 0.16666666666667 0.83333333333333 0.58040182575773 35.453 > 19 35 Cl 0.50000000000000 0.83333333333333 0.58040182575773 35.453 > 19 36 Cl 0.83333333333333 0.83333333333333 0.58040182575773 35.453 > 19 37 Cl 0.16666666666667 0.16666666666667 0.41959817424227 35.453 > 1 38 Cl 0.50000000000000 0.16666666666667 0.41959817424227 35.453 > 1 39 Cl 0.83333333333333 0.16666666666667 0.41959817424227 35.453 > 1 40 Cl 0.16666666666667 0.50000000000000 0.41959817424227 35.453 > 1 41 Cl 0.50000000000000 0.50000000000000 0.41959817424227 35.453 > 1 42 Cl 0.83333333333333 0.50000000000000 0.41959817424227 35.453 > 1 43 Cl 0.16666666666667 0.83333333333333 0.41959817424227 35.453 > 1 44 Cl 0.50000000000000 0.83333333333333 0.41959817424227 35.453 > 1 45 Cl 0.83333333333333 0.83333333333333 0.41959817424227 35.453 > 1 46 Cl 0.16666666666667 0.16666666666667 0.91959817424227 35.453 > 1 47 Cl 0.50000000000000 0.16666666666667 0.91959817424227 35.453 > 1 48 Cl 0.83333333333333 0.16666666666667 0.91959817424227 35.453 > 1 49 Cl 0.16666666666667 0.50000000000000 0.91959817424227 35.453 > 1 50 Cl 0.50000000000000 0.50000000000000 0.91959817424227 35.453 > 1 51 Cl 0.83333333333333 0.50000000000000 0.91959817424227 35.453 > 1 52 Cl 0.16666666666667 0.83333333333333 0.91959817424227 35.453 > 1 53 Cl 0.50000000000000 0.83333333333333 0.91959817424227 35.453 > 1 54 Cl 0.83333333333333 0.83333333333333 0.91959817424227 35.453 > 1 55 Cl 0.00000000000000 0.00000000000000 0.33040182575773 35.453 > 19 56 Cl 0.33333333333333 0.00000000000000 0.33040182575773 35.453 > 19 57 Cl 0.66666666666667 0.00000000000000 0.33040182575773 35.453 > 19 58 Cl 0.00000000000000 0.33333333333333 0.33040182575773 35.453 > 19 59 Cl 0.33333333333333 0.33333333333333 0.33040182575773 35.453 > 19 60 Cl 0.66666666666667 0.33333333333333 0.33040182575773 35.453 > 19 61 Cl 0.00000000000000 0.66666666666667 0.33040182575773 35.453 > 19 62 Cl 0.33333333333333 0.66666666666667 0.33040182575773 35.453 > 19 63 Cl 0.66666666666667 0.66666666666667 0.33040182575773 35.453 > 19 64 Cl 0.00000000000000 0.00000000000000 0.83040182575773 35.453 > 19 65 Cl 0.33333333333333 0.00000000000000 0.83040182575773 35.453 > 19 66 Cl 0.66666666666667 0.00000000000000 0.83040182575773 35.453 > 19 67 Cl 0.00000000000000 0.33333333333333 0.83040182575773 35.453 > 19 68 Cl 0.33333333333333 0.33333333333333 0.83040182575773 35.453 > 19 69 Cl 0.66666666666667 0.33333333333333 0.83040182575773 35.453 > 19 70 Cl 0.00000000000000 0.66666666666667 0.83040182575773 35.453 > 19 71 Cl 0.33333333333333 0.66666666666667 0.83040182575773 35.453 > 19 72 Cl 0.66666666666667 0.66666666666667 0.83040182575773 35.453 > 19 73 Hg 0.00000000000000 0.00000000000000 0.05847024024964 200.590 > 73 74 Hg 0.33333333333333 0.00000000000000 0.05847024024964 200.590 > 73 75 Hg 0.66666666666667 0.00000000000000 0.05847024024964 200.590 > 73 76 Hg 0.00000000000000 0.33333333333333 0.05847024024964 200.590 > 73 77 Hg 0.33333333333333 0.33333333333333 0.05847024024964 200.590 > 73 78 Hg 0.66666666666667 0.33333333333333 0.05847024024964 200.590 > 73 79 Hg 0.00000000000000 0.66666666666667 0.05847024024964 200.590 > 73 80 Hg 0.33333333333333 0.66666666666667 0.05847024024964 200.590 > 73 81 Hg 0.66666666666667 0.66666666666667 0.05847024024964 200.590 > 73 82 Hg 0.00000000000000 0.00000000000000 0.55847024024964 200.590 > 73 83 Hg 0.33333333333333 0.00000000000000 0.55847024024964 200.590 > 73 84 Hg 0.66666666666667 0.00000000000000 0.55847024024964 200.590 > 73 85 Hg 0.00000000000000 0.33333333333333 0.55847024024964 200.590 > 73 86 Hg 0.33333333333333 0.33333333333333 0.55847024024964 200.590 > 73 87 Hg 0.66666666666667 0.33333333333333 0.55847024024964 200.590 > 73 88 Hg 0.00000000000000 0.66666666666667 0.55847024024964 200.590 > 73 89 Hg 0.33333333333333 0.66666666666667 0.55847024024964 200.590 > 73 90 Hg 0.66666666666667 0.66666666666667 0.55847024024964 200.590 > 73 91 Hg 0.16666666666667 0.16666666666667 0.19152975975036 200.590 > 91 92 Hg 0.50000000000000 0.16666666666667 0.19152975975036 200.590 > 91 93 Hg 0.83333333333333 0.16666666666667 0.19152975975036 200.590 > 91 94 Hg 0.16666666666667 0.50000000000000 0.19152975975036 200.590 > 91 95 Hg 0.50000000000000 0.50000000000000 0.19152975975036 200.590 > 91 96 Hg 0.83333333333333 0.50000000000000 0.19152975975036 200.590 > 91 97 Hg 0.16666666666667 0.83333333333333 0.19152975975036 200.590 > 91 98 Hg 0.50000000000000 0.83333333333333 0.19152975975036 200.590 > 91 99 Hg 0.83333333333333 0.83333333333333 0.19152975975036 200.590 > 91 100 Hg 0.16666666666667 0.16666666666667 0.69152975975036 200.590 > 91 101 Hg 0.50000000000000 0.16666666666667 0.69152975975036 200.590 > 91 102 Hg 0.83333333333333 0.16666666666667 0.69152975975036 200.590 > 91 103 Hg 0.16666666666667 0.50000000000000 0.69152975975036 200.590 > 91 104 Hg 0.50000000000000 0.50000000000000 0.69152975975036 200.590 > 91 105 Hg 0.83333333333333 0.50000000000000 0.69152975975036 200.590 > 91 106 Hg 0.16666666666667 0.83333333333333 0.69152975975036 200.590 > 91 107 Hg 0.50000000000000 0.83333333333333 0.69152975975036 200.590 > 91 108 Hg 0.83333333333333 0.83333333333333 0.69152975975036 200.590 > 91 109 Hg 0.16666666666667 0.16666666666667 0.30847024024964 200.590 > 73 110 Hg 0.50000000000000 0.16666666666667 0.30847024024964 200.590 > 73 111 Hg 0.83333333333333 0.16666666666667 0.30847024024964 200.590 > 73 112 Hg 0.16666666666667 0.50000000000000 0.30847024024964 200.590 > 73 113 Hg 0.50000000000000 0.50000000000000 0.30847024024964 200.590 > 73 114 Hg 0.83333333333333 0.50000000000000 0.30847024024964 200.590 > 73 115 Hg 0.16666666666667 0.83333333333333 0.30847024024964 200.590 > 73 116 Hg 0.50000000000000 0.83333333333333 0.30847024024964 200.590 > 73 117 Hg 0.83333333333333 0.83333333333333 0.30847024024964 200.590 > 73 118 Hg 0.16666666666667 0.16666666666667 0.80847024024964 200.590 > 73 119 Hg 0.50000000000000 0.16666666666667 0.80847024024964 200.590 > 73 120 Hg 0.83333333333333 0.16666666666667 0.80847024024964 200.590 > 73 121 Hg 0.16666666666667 0.50000000000000 0.80847024024964 200.590 > 73 122 Hg 0.50000000000000 0.50000000000000 0.80847024024964 200.590 > 73 123 Hg 0.83333333333333 0.50000000000000 0.80847024024964 200.590 > 73 124 Hg 0.16666666666667 0.83333333333333 0.80847024024964 200.590 > 73 125 Hg 0.50000000000000 0.83333333333333 0.80847024024964 200.590 > 73 126 Hg 0.83333333333333 0.83333333333333 0.80847024024964 200.590 > 73 127 Hg 0.00000000000000 0.00000000000000 0.44152975975036 200.590 > 91 128 Hg 0.33333333333333 0.00000000000000 0.44152975975036 200.590 > 91 129 Hg 0.66666666666667 0.00000000000000 0.44152975975036 200.590 > 91 130 Hg 0.00000000000000 0.33333333333333 0.44152975975036 200.590 > 91 131 Hg 0.33333333333333 0.33333333333333 0.44152975975036 200.590 > 91 132 Hg 0.66666666666667 0.33333333333333 0.44152975975036 200.590 > 91 133 Hg 0.00000000000000 0.66666666666667 0.44152975975036 200.590 > 91 134 Hg 0.33333333333333 0.66666666666667 0.44152975975036 200.590 > 91 135 Hg 0.66666666666667 0.66666666666667 0.44152975975036 200.590 > 91 136 Hg 0.00000000000000 0.00000000000000 0.94152975975036 200.590 > 91 137 Hg 0.33333333333333 0.00000000000000 0.94152975975036 200.590 > 91 138 Hg 0.66666666666667 0.00000000000000 0.94152975975036 200.590 > 91 139 Hg 0.00000000000000 0.33333333333333 0.94152975975036 200.590 > 91 140 Hg 0.33333333333333 0.33333333333333 0.94152975975036 200.590 > 91 141 Hg 0.66666666666667 0.33333333333333 0.94152975975036 200.590 > 91 142 Hg 0.00000000000000 0.66666666666667 0.94152975975036 200.590 > 91 143 Hg 0.33333333333333 0.66666666666667 0.94152975975036 200.590 > 91 144 Hg 0.66666666666667 0.66666666666667 0.94152975975036 200.590 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.3953251 0.0000000 0.0000000 0.0000000 4.3953251 0.0000000 0.0000000 0.0000000 7.3578890 -------------------------- Born effective charges -------------------------- 1 Cl -1.3818846 0.0000000 0.0000000 0.0000000 -1.3818846 0.0000000 0.0000000 0.0000000 -2.3924819 2 Cl -1.3818846 0.0000000 0.0000000 0.0000000 -1.3818846 0.0000000 0.0000000 0.0000000 -2.3924819 3 Hg 1.3818846 0.0000000 0.0000000 0.0000000 1.3818846 0.0000000 0.0000000 0.0000000 2.3924819 4 Hg 1.3818846 0.0000000 0.0000000 0.0000000 1.3818846 0.0000000 0.0000000 0.0000000 2.3924819 ---------------------------------------------------------------------------- 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 11 110 ] Grid generation matrix: [ 0 11 11 ] [ 11 0 11 ] [ 5 5 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: 0.88, Number of G-points: 309, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/126) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 126 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 1.081 ( 0.000 0.000 0.000) 0.000 1.081 ( 0.000 0.000 0.000) 0.000 1.934 ( 0.000 0.000 0.000) 0.000 1.934 ( 0.000 0.000 0.000) 0.000 4.014 ( 0.000 0.000 0.000) 0.000 4.014 ( 0.000 0.000 0.000) 0.000 4.726 ( 0.000 0.000 0.000) 0.000 6.866 ( 0.000 0.000 0.000) 0.000 7.983 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/126) ======================= q-point: ( 0.00 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.083 ( 1.932 1.932 0.000) 2.732 0.335 ( 7.574 7.574 0.000) 10.712 0.627 ( 13.466 13.466 0.000) 19.044 1.080 ( 0.034 0.034 0.000) 0.049 1.158 ( 3.261 3.261 0.000) 4.612 1.972 ( 1.178 1.178 0.000) 1.666 3.917 ( -4.592 -4.592 0.000) 6.494 3.990 ( 0.637 0.637 0.000) 0.901 4.032 ( 0.962 0.962 0.000) 1.361 4.721 ( -0.103 -0.103 0.000) 0.146 6.894 ( 1.328 1.328 0.000) 1.878 7.990 ( 0.304 0.304 0.000) 0.430 ======================= Grid point 2 (3/126) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.156 ( 1.527 1.527 0.000) 2.160 0.612 ( 5.798 5.798 0.000) 8.199 1.067 ( 7.528 7.528 0.000) 10.646 1.093 ( 0.668 0.668 0.000) 0.944 1.299 ( 2.998 2.998 0.000) 4.240 1.972 ( -1.552 -1.552 0.000) 2.195 3.640 ( -8.848 -8.848 0.000) 12.513 3.970 ( -1.847 -1.847 0.000) 2.612 4.097 ( 2.115 2.115 0.000) 2.992 4.722 ( 0.054 0.054 0.000) 0.077 6.970 ( 2.225 2.225 0.000) 3.147 8.008 ( 0.583 0.583 0.000) 0.825 ======================= Grid point 3 (4/126) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.204 ( 0.855 0.855 0.000) 1.209 0.819 ( 4.353 4.353 0.000) 6.156 1.129 ( 0.896 0.896 0.000) 1.267 1.238 ( 0.782 0.782 0.000) 1.106 1.374 ( 0.494 0.494 0.000) 0.699 1.870 ( -2.458 -2.458 0.000) 3.477 3.175 ( -13.792 -13.792 0.000) 19.505 3.865 ( -2.471 -2.471 0.000) 3.494 4.191 ( 2.176 2.176 0.000) 3.078 4.710 ( -0.766 -0.766 0.000) 1.083 7.069 ( 2.414 2.414 0.000) 3.414 8.041 ( 1.071 1.071 0.000) 1.515 ======================= Grid point 4 (5/126) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.242 ( 1.057 1.057 0.000) 1.494 0.981 ( 3.523 3.523 0.000) 4.983 1.155 ( 0.340 0.340 0.000) 0.481 1.156 ( -4.074 -4.074 0.000) 5.762 1.342 ( -1.870 -1.870 0.000) 2.644 1.837 ( 1.090 1.090 0.000) 1.542 2.518 ( -17.238 -17.238 0.000) 24.378 3.820 ( 0.519 0.519 0.000) 0.734 4.258 ( 0.977 0.977 0.000) 1.382 4.658 ( -1.690 -1.690 0.000) 2.389 7.157 ( 1.754 1.754 0.000) 2.481 8.094 ( 1.385 1.385 0.000) 1.959 ======================= Grid point 5 (6/126) ======================= q-point: ( 0.00 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.280 ( 0.575 0.575 0.000) 0.813 0.988 ( -2.826 -2.826 0.000) 3.997 1.111 ( 2.761 2.761 0.000) 3.905 1.160 ( -0.021 -0.021 0.000) 0.030 1.244 ( -2.565 -2.565 0.000) 3.628 1.897 ( -9.983 -9.983 0.000) 14.118 1.913 ( 1.591 1.591 0.000) 2.250 3.876 ( 1.353 1.353 0.000) 1.913 4.277 ( 0.114 0.114 0.000) 0.162 4.590 ( -1.168 -1.168 0.000) 1.652 7.207 ( 0.612 0.612 0.000) 0.865 8.141 ( 0.688 0.688 0.000) 0.973 ======================= Grid point 11 (7/126) ======================= q-point: (-0.19 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( -0.000 -9.400 -0.549) 9.416 0.542 ( -0.000 -7.851 -2.673) 8.294 0.882 ( -0.000 -11.084 -16.416) 19.808 1.099 ( -0.000 -0.508 -0.401) 0.647 1.221 ( -0.000 -5.605 -0.630) 5.640 2.297 ( -0.000 -15.553 -0.046) 15.553 3.326 ( 0.000 -15.950 40.876) 43.877 3.916 ( 0.000 3.146 2.402) 3.958 3.929 ( 0.000 3.214 1.796) 3.682 4.678 ( 0.000 0.248 3.159) 3.168 7.401 ( -0.000 12.557 -33.528) 35.802 7.967 ( 0.000 -0.519 1.809) 1.882 ======================= Grid point 12 (8/126) ======================= q-point: (-0.19 -0.01 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.225 ( 0.738 -0.738 -10.688) 10.739 0.434 ( 5.913 -5.913 -5.813) 10.184 0.790 ( 9.250 -9.250 -16.964) 21.423 1.087 ( 0.093 -0.093 -0.719) 0.731 1.162 ( 3.186 -3.186 -0.384) 4.522 1.965 ( 1.094 -1.094 0.670) 1.685 3.135 ( 23.764 -23.764 49.063) 59.469 3.903 ( -4.222 4.222 2.208) 6.366 4.014 ( 0.983 -0.983 1.977) 2.417 4.684 ( -0.097 0.097 3.418) 3.421 7.601 ( -14.699 14.699 -37.026) 42.462 7.965 ( -0.374 0.374 0.122) 0.543 ======================= Grid point 14 (9/126) ======================= q-point: (-0.19 -0.01 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 9.170 -5.681 -0.659) 10.808 0.721 ( 6.611 2.317 -1.062) 7.086 1.112 ( 0.730 0.247 -0.453) 0.894 1.142 ( 7.277 3.621 -9.741) 12.687 1.348 ( 5.120 0.391 -0.273) 5.143 2.420 ( 16.015 -17.456 1.084) 23.714 3.555 ( -2.671 -0.870 13.106) 13.404 3.738 ( -1.660 -0.924 6.879) 7.137 3.989 ( -2.066 6.290 1.813) 6.865 4.679 ( -0.139 0.334 2.838) 2.861 7.225 ( -3.377 -0.948 -19.713) 20.023 7.988 ( 1.243 0.254 2.006) 2.373 ======================= Grid point 15 (10/126) ======================= q-point: (-0.19 -0.01 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( 8.715 -6.210 -1.883) 10.866 0.878 ( 4.658 1.299 0.912) 4.921 1.137 ( 0.479 0.770 -0.421) 1.000 1.278 ( 1.931 0.059 -6.773) 7.043 1.416 ( 2.763 -2.031 0.520) 3.468 2.327 ( 15.179 -20.696 1.197) 25.694 3.186 ( -12.305 -13.774 0.259) 18.471 3.788 ( -0.117 2.531 3.375) 4.220 4.080 ( -2.177 6.316 1.822) 6.925 4.672 ( -0.736 -0.505 2.718) 2.861 7.202 ( 0.752 0.666 -9.993) 10.043 8.027 ( 1.723 0.496 2.010) 2.693 ======================= Grid point 16 (11/126) ======================= q-point: (-0.19 -0.01 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( 8.574 -7.057 -1.910) 11.268 0.958 ( 1.610 -0.181 5.169) 5.417 1.156 ( -0.069 0.547 -0.632) 0.839 1.243 ( -0.706 -3.252 -6.742) 7.518 1.386 ( 1.046 -4.164 0.884) 4.383 2.261 ( 16.880 -17.282 1.428) 24.200 2.541 ( -16.331 -18.124 -1.441) 24.439 3.852 ( 2.520 1.911 -2.136) 3.817 4.142 ( -3.439 5.098 2.463) 6.624 4.625 ( -1.494 -1.602 2.356) 3.217 7.253 ( 1.822 0.961 -6.673) 6.984 8.077 ( 1.948 0.542 2.862) 3.504 ======================= Grid point 17 (12/126) ======================= q-point: ( 0.81 -0.01 -0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 9.081 -8.249 -1.089) 12.316 0.925 ( -1.151 -2.176 6.943) 7.367 1.155 ( 0.381 -0.614 -2.436) 2.541 1.200 ( 0.398 -0.050 -2.063) 2.102 1.317 ( 2.304 -4.843 -0.272) 5.370 1.901 ( -10.336 -10.347 -0.656) 14.640 2.300 ( 17.416 -15.596 1.762) 23.444 3.951 ( 3.053 0.586 -3.702) 4.834 4.156 ( -4.219 4.289 3.092) 6.764 4.562 ( -1.097 -1.181 1.756) 2.384 7.296 ( 1.143 0.027 -6.253) 6.357 8.118 ( 1.366 -0.164 3.816) 4.056 ======================= Grid point 24 (13/126) ======================= q-point: (-0.38 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( -0.000 -2.821 -1.699) 3.293 0.806 ( -0.000 -6.084 -2.013) 6.408 1.118 ( 0.000 -0.197 0.113) 0.228 1.411 ( -0.000 -3.902 -4.485) 5.945 1.486 ( -0.000 -5.236 -2.925) 5.997 2.986 ( -0.000 -15.313 -0.649) 15.327 3.300 ( 0.000 -4.247 9.365) 10.283 3.690 ( 0.000 6.722 1.991) 7.011 3.761 ( 0.000 0.447 3.641) 3.669 4.640 ( 0.000 -0.419 1.236) 1.305 7.364 ( -0.000 5.886 -6.072) 8.456 8.025 ( -0.000 -1.005 -3.051) 3.213 ======================= Grid point 25 (14/126) ======================= q-point: (-0.38 -0.02 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( -2.980 -6.656 -6.116) 9.518 0.753 ( 2.510 -4.610 -3.055) 6.074 1.119 ( 0.640 -0.421 -0.259) 0.809 1.320 ( 0.931 -4.550 -6.051) 7.628 1.363 ( 0.320 -5.520 -3.723) 6.666 2.394 ( -18.015 -15.853 1.647) 24.054 3.302 ( 10.132 -9.075 11.247) 17.649 3.655 ( -6.064 3.662 3.741) 8.011 3.938 ( 6.274 1.962 3.557) 7.474 4.630 ( -0.050 -0.401 2.129) 2.167 7.503 ( -1.700 7.920 -6.960) 10.680 8.011 ( -0.574 0.330 -6.573) 6.606 ======================= Grid point 26 (15/126) ======================= q-point: (-0.38 -0.02 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( 1.415 -1.415 -11.399) 11.574 0.724 ( 3.961 -3.961 -4.676) 7.297 1.122 ( 0.791 -0.791 -1.045) 1.531 1.281 ( 2.463 -2.463 -0.498) 3.519 1.327 ( 3.802 -3.802 -9.078) 10.551 1.948 ( -1.366 1.366 0.902) 2.133 3.312 ( 10.647 -10.647 12.203) 19.381 3.631 ( -4.905 4.905 3.818) 7.918 4.029 ( 2.101 -2.101 3.394) 4.511 4.625 ( 0.105 -0.105 2.918) 2.922 7.574 ( -5.536 5.536 -5.984) 9.855 8.011 ( -1.380 1.380 -8.857) 9.069 ======================= Grid point 29 (16/126) ======================= q-point: (-0.38 -0.02 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 2.188 -0.650 -1.147) 2.555 0.902 ( 2.252 -0.317 1.364) 2.652 1.128 ( 0.035 0.695 0.016) 0.696 1.451 ( 1.288 -1.627 -2.544) 3.283 1.542 ( 2.302 -2.387 -1.601) 3.682 2.995 ( 10.410 -17.342 1.948) 20.320 3.244 ( -7.006 -11.994 -0.224) 13.892 3.652 ( 0.480 9.083 1.182) 9.172 3.843 ( -2.334 6.410 1.065) 6.904 4.640 ( -0.000 -0.627 1.044) 1.217 7.300 ( -1.122 1.109 -3.199) 3.567 8.046 ( 1.291 -0.360 -0.088) 1.343 ======================= Grid point 30 (17/126) ======================= q-point: ( 0.62 -0.02 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 0.014 -0.531 1.206) 1.318 0.894 ( 0.487 -1.916 3.994) 4.457 1.146 ( -0.006 1.060 -0.192) 1.077 1.397 ( -1.198 -3.451 -2.627) 4.499 1.496 ( 0.624 -4.028 0.766) 4.148 2.588 ( -14.267 -19.110 -0.788) 23.861 2.961 ( 12.277 -16.036 1.133) 20.227 3.834 ( -2.866 8.164 0.801) 8.690 3.918 ( 0.180 4.832 -2.579) 5.480 4.612 ( -0.429 -1.558 0.493) 1.690 7.345 ( 1.814 1.620 -2.061) 3.188 8.063 ( 1.346 -0.634 3.069) 3.410 ======================= Grid point 31 (18/126) ======================= q-point: ( 0.62 -0.02 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( -2.754 -1.705 8.864) 9.437 0.890 ( 1.894 -1.569 2.404) 3.439 1.176 ( 0.417 1.435 -0.082) 1.496 1.289 ( -1.079 -3.440 -3.041) 4.717 1.452 ( 2.505 -2.467 1.996) 4.043 1.938 ( -9.634 -12.777 -0.384) 16.007 2.938 ( 14.342 -14.205 2.155) 20.301 3.864 ( -6.575 6.448 2.336) 9.501 4.046 ( 1.556 2.958 -4.357) 5.492 4.569 ( 0.017 -1.610 -0.568) 1.708 7.405 ( 1.505 0.245 -2.656) 3.063 8.075 ( 1.341 -0.992 5.686) 5.926 ======================= Grid point 35 (19/126) ======================= q-point: ( 0.43 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 0.000 1.328 0.627) 1.469 0.905 ( -0.000 3.260 -0.853) 3.369 1.120 ( -0.000 0.009 -0.106) 0.107 1.468 ( 0.000 1.567 2.617) 3.050 1.567 ( 0.000 2.497 1.708) 3.025 3.269 ( 0.000 11.800 0.835) 11.830 3.334 ( -0.000 -0.297 -4.152) 4.163 3.526 ( -0.000 -9.020 -1.340) 9.119 3.751 ( -0.000 -1.025 -0.107) 1.030 4.646 ( -0.000 0.135 -0.911) 0.921 7.288 ( 0.000 -1.352 2.983) 3.275 8.050 ( 0.000 1.312 0.303) 1.346 ======================= Grid point 36 (20/126) ======================= q-point: (-0.57 -0.03 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 0.215 -0.159 -0.745) 0.792 0.924 ( -1.024 -0.072 -4.001) 4.131 1.127 ( 0.742 -0.130 0.090) 0.759 1.454 ( -1.971 -1.016 1.941) 2.947 1.563 ( -2.286 -0.245 -0.324) 2.322 2.973 ( -17.749 -11.295 0.381) 21.041 3.253 ( -11.444 6.553 -0.663) 13.204 3.638 ( 10.569 -2.391 0.374) 10.842 3.803 ( 6.085 -0.837 3.085) 6.874 4.636 ( -0.798 -0.335 -0.639) 1.076 7.318 ( 0.971 2.669 1.073) 3.036 8.074 ( -0.425 1.500 -2.714) 3.130 ======================= Grid point 37 (21/126) ======================= q-point: (-0.57 -0.03 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( -1.203 -3.072 -6.220) 7.041 0.905 ( -0.052 -0.030 -4.243) 4.244 1.147 ( 1.362 0.048 0.209) 1.379 1.359 ( -3.070 -2.357 2.471) 4.592 1.500 ( -2.154 -0.126 -2.566) 3.352 2.281 ( -19.246 -14.364 0.803) 24.029 3.197 ( -10.758 9.875 -1.034) 14.639 3.711 ( 8.405 -7.897 0.610) 11.549 3.955 ( 5.605 2.034 4.080) 7.225 4.602 ( -1.459 -0.462 0.288) 1.557 7.401 ( 0.112 3.458 1.738) 3.872 8.096 ( -1.000 1.927 -6.113) 6.487 ======================= Grid point 38 (22/126) ======================= q-point: (-0.57 -0.03 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 1.111 -1.111 -10.475) 10.592 0.908 ( 0.189 -0.189 -4.600) 4.607 1.174 ( 0.874 -0.874 -0.287) 1.269 1.283 ( -0.618 0.618 3.052) 3.175 1.497 ( -1.207 1.207 -3.198) 3.625 1.852 ( -2.214 2.214 0.156) 3.135 3.193 ( -10.300 10.300 -1.388) 14.632 3.710 ( 8.342 -8.342 0.446) 11.806 4.046 ( 1.592 -1.592 3.910) 4.512 4.577 ( -0.692 0.692 1.053) 1.437 7.441 ( -1.881 1.881 2.532) 3.673 8.107 ( -1.776 1.776 -7.741) 8.138 ======================= Grid point 42 (23/126) ======================= q-point: ( 0.43 -0.03 -0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( -5.031 -2.322 3.145) 6.372 0.838 ( -3.654 1.746 1.004) 4.173 1.126 ( -0.201 0.696 0.019) 0.724 1.403 ( -3.273 -0.777 3.756) 5.042 1.470 ( -4.546 -1.497 3.063) 5.682 2.720 ( -15.147 -19.226 -1.828) 24.544 3.363 ( 2.864 -2.627 -3.094) 4.968 3.630 ( -1.060 2.018 -3.938) 4.550 3.891 ( 2.372 7.303 -3.343) 8.375 4.637 ( -0.258 -0.344 -1.515) 1.575 7.365 ( 5.098 0.114 6.122) 7.967 8.021 ( -1.026 -0.330 2.699) 2.906 ======================= Grid point 43 (24/126) ======================= q-point: ( 0.43 -0.03 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( -6.392 -3.296 9.126) 11.619 0.806 ( -3.697 2.473 2.747) 5.228 1.138 ( -0.595 1.076 0.832) 1.485 1.333 ( -2.554 0.049 -0.272) 2.569 1.384 ( -2.072 1.702 7.090) 7.580 2.041 ( -9.578 -14.396 -0.991) 17.319 3.365 ( 5.599 -5.487 -2.459) 8.216 3.629 ( -4.876 4.494 -6.564) 9.331 4.051 ( 0.055 4.509 -3.518) 5.719 4.625 ( 0.033 -0.437 -2.661) 2.697 7.458 ( 5.226 -2.413 7.674) 9.592 8.000 ( -0.214 -0.347 4.521) 4.540 ======================= Grid point 46 (25/126) ======================= q-point: ( 0.24 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( -0.000 9.356 -2.355) 9.648 0.676 ( 0.000 5.286 1.435) 5.477 1.101 ( 0.000 9.761 11.871) 15.369 1.110 ( 0.000 0.510 0.214) 0.553 1.344 ( 0.000 6.049 0.606) 6.079 2.641 ( 0.000 16.997 0.226) 16.998 3.507 ( -0.000 3.251 -23.075) 23.303 3.845 ( -0.000 -5.006 -1.536) 5.236 3.852 ( -0.000 -2.896 -1.912) 3.470 4.675 ( -0.000 -0.078 -2.666) 2.667 7.236 ( 0.000 -4.461 21.097) 21.563 7.986 ( -0.000 1.261 -1.886) 2.268 ======================= Grid point 47 (26/126) ======================= q-point: ( 0.24 -0.04 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( -3.359 5.888 0.291) 6.785 0.849 ( 1.550 5.849 -1.828) 6.321 1.124 ( 0.466 0.392 0.139) 0.625 1.275 ( 0.097 5.457 8.017) 9.698 1.449 ( -1.120 4.438 0.316) 4.588 2.750 ( -18.395 15.342 -1.233) 23.985 3.434 ( -9.469 -7.934 -3.889) 12.951 3.711 ( 3.992 -1.439 -4.961) 6.529 3.931 ( 7.911 -3.538 -0.841) 8.707 4.675 ( 0.057 -0.255 -2.280) 2.295 7.193 ( 0.259 0.010 10.616) 10.619 8.020 ( 0.194 1.832 -1.538) 2.400 ======================= Grid point 48 (27/126) ======================= q-point: ( 0.24 -0.04 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( -3.218 5.430 0.483) 6.331 0.959 ( 0.066 3.109 -4.347) 5.345 1.141 ( 0.743 0.039 0.233) 0.780 1.310 ( -3.013 0.997 6.726) 7.437 1.467 ( -3.523 2.146 -0.285) 4.135 2.651 ( -19.567 14.931 -2.010) 24.695 2.913 ( -17.456 -13.459 1.261) 22.079 3.796 ( 3.852 1.032 0.348) 4.003 4.011 ( 7.504 -4.565 -1.307) 8.880 4.653 ( -1.060 -1.026 -1.994) 2.481 7.233 ( 0.880 2.169 5.619) 6.087 8.068 ( 0.298 2.314 -2.131) 3.160 ======================= Grid point 49 (28/126) ======================= q-point: (-0.76 -0.04 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( -3.651 5.773 -0.398) 6.842 0.972 ( -2.137 -0.062 -7.571) 7.867 1.157 ( 0.563 0.245 0.765) 0.981 1.235 ( -3.279 -0.315 5.748) 6.626 1.415 ( -4.588 1.902 -0.160) 4.970 2.195 ( -17.300 -15.074 0.371) 22.949 2.641 ( -16.866 17.605 -1.341) 24.418 3.917 ( 2.798 3.386 2.886) 5.255 4.046 ( 6.410 -5.832 -2.171) 8.934 4.594 ( -1.799 -1.461 -1.320) 2.668 7.293 ( 0.230 2.094 4.766) 5.211 8.121 ( -0.101 2.292 -3.390) 4.093 ======================= Grid point 51 (29/126) ======================= q-point: (-0.76 -0.04 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( -6.278 6.278 -1.845) 9.068 0.912 ( -0.166 0.166 -6.905) 6.909 1.172 ( -1.095 1.095 2.879) 3.270 1.196 ( 0.518 -0.518 0.857) 1.128 1.392 ( -4.210 4.210 0.536) 5.978 1.791 ( -0.540 0.540 0.236) 0.800 2.661 ( -16.760 16.760 -2.027) 23.788 3.995 ( -0.875 0.875 3.264) 3.491 4.049 ( 6.147 -6.147 -2.580) 9.068 4.551 ( -0.174 0.174 -0.822) 0.859 7.318 ( -1.004 1.004 4.860) 5.063 8.146 ( -1.283 1.283 -4.020) 4.410 ======================= Grid point 57 (30/126) ======================= q-point: ( 0.24 -0.04 -0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.362 ( -9.956 -6.870 4.444) 12.887 0.575 ( -7.318 2.990 3.752) 8.750 0.979 ( -8.550 7.785 11.960) 16.636 1.096 ( -0.710 -0.067 0.688) 0.991 1.245 ( -4.676 2.127 0.289) 5.146 2.118 ( -12.288 -11.886 -0.945) 17.122 3.486 ( -9.870 10.379 -33.307) 36.256 3.808 ( 4.638 -5.510 -2.829) 7.738 4.017 ( 0.651 3.848 -1.969) 4.372 4.682 ( 0.104 0.288 -3.238) 3.253 7.347 ( 8.926 -4.400 30.935) 32.496 7.969 ( -0.611 0.236 -2.101) 2.201 ======================= Grid point 59 (31/126) ======================= q-point: ( 0.05 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.244 ( 0.000 11.665 0.000) 11.665 0.294 ( 0.000 12.840 0.000) 12.840 0.354 ( 0.000 16.739 0.000) 16.739 1.085 ( 0.000 0.354 0.000) 0.354 1.118 ( 0.000 3.434 0.000) 3.434 2.033 ( 0.000 9.316 0.000) 9.316 3.947 ( -0.000 -1.791 -0.000) 1.791 3.990 ( -0.000 -2.243 -0.000) 2.243 3.997 ( -0.000 -1.638 -0.000) 1.638 4.722 ( -0.000 -0.306 -0.000) 0.306 6.881 ( 0.000 1.390 0.000) 1.390 7.987 ( 0.000 0.324 0.000) 0.324 ======================= Grid point 60 (32/126) ======================= q-point: ( 0.05 -0.05 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.335 ( -11.913 13.460 0.000) 17.975 0.515 ( 3.402 9.300 0.000) 9.903 0.864 ( 11.256 9.635 -0.000) 14.816 1.089 ( -0.246 0.791 0.000) 0.828 1.242 ( 2.361 4.707 0.000) 5.266 2.127 ( -11.753 12.369 0.000) 17.063 3.804 ( -7.081 -6.314 0.000) 9.487 3.955 ( 3.347 -3.439 -0.000) 4.799 4.034 ( 3.924 -0.777 -0.000) 4.000 4.718 ( 0.291 -0.257 -0.000) 0.388 6.935 ( 1.160 2.528 0.000) 2.781 7.999 ( 0.275 0.585 0.000) 0.646 ======================= Grid point 61 (33/126) ======================= q-point: ( 0.05 -0.05 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.373 ( -11.276 13.211 0.000) 17.369 0.745 ( 2.743 6.875 0.000) 7.402 1.113 ( 0.532 1.118 0.000) 1.238 1.168 ( 5.496 2.760 -0.000) 6.150 1.361 ( 0.761 3.007 0.000) 3.102 2.068 ( -15.461 9.960 0.000) 18.392 3.437 ( -11.596 -10.895 0.000) 15.912 3.902 ( -0.435 -4.033 -0.000) 4.056 4.119 ( 4.711 0.013 -0.000) 4.711 4.717 ( 0.071 -0.532 -0.000) 0.537 7.025 ( 1.751 3.095 0.000) 3.556 8.024 ( 0.634 0.992 0.000) 1.177 ======================= Grid point 62 (34/126) ======================= q-point: ( 0.05 -0.05 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( -11.698 13.257 0.000) 17.680 0.920 ( 2.262 5.271 0.000) 5.736 1.146 ( 0.582 0.667 0.000) 0.885 1.209 ( -0.948 -2.753 -0.000) 2.912 1.383 ( -2.018 0.422 0.000) 2.061 1.968 ( -13.352 10.915 0.000) 17.246 2.867 ( -16.390 -15.884 0.000) 22.824 3.825 ( -0.628 -1.001 -0.000) 1.182 4.207 ( 3.965 -0.656 -0.000) 4.019 4.687 ( -1.074 -1.494 -0.000) 1.840 7.123 ( 1.516 2.834 0.000) 3.214 8.069 ( 1.084 1.572 0.000) 1.909 ======================= Grid point 63 (35/126) ======================= q-point: ( 0.05 -0.05 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( -11.650 12.892 0.000) 17.376 1.059 ( 2.018 3.806 0.000) 4.308 1.065 ( -4.168 -4.061 0.000) 5.819 1.162 ( 0.115 0.423 0.000) 0.438 1.311 ( -3.833 -0.968 0.000) 3.954 1.991 ( -9.152 12.760 0.000) 15.703 2.171 ( -15.886 -15.782 0.000) 22.393 3.852 ( 0.945 2.552 0.000) 2.721 4.249 ( 2.708 -1.853 -0.000) 3.281 4.619 ( -1.532 -1.969 -0.000) 2.495 7.195 ( 0.560 1.854 0.000) 1.937 8.125 ( 0.887 1.507 0.000) 1.749 ======================= Grid point 64 (36/126) ======================= q-point: ( 0.05 -0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( -12.109 12.109 0.000) 17.124 0.963 ( -0.411 0.411 0.000) 0.581 1.130 ( 0.513 -0.513 -0.000) 0.726 1.202 ( 0.278 -0.278 -0.000) 0.394 1.212 ( -3.408 3.408 0.000) 4.820 1.786 ( 0.223 -0.223 -0.000) 0.315 2.042 ( -10.399 10.399 0.000) 14.707 3.904 ( -1.153 1.153 0.000) 1.631 4.255 ( 2.272 -2.272 -0.000) 3.213 4.575 ( 0.285 -0.285 -0.000) 0.404 7.220 ( -0.642 0.642 0.000) 0.907 8.152 ( -0.336 0.336 0.000) 0.476 ======================= Grid point 71 (37/126) ======================= q-point: (-0.15 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.280 ( -0.000 -6.370 -7.095) 9.535 0.353 ( -0.000 -9.933 -5.908) 11.557 0.667 ( -0.000 -8.818 -23.417) 25.022 1.090 ( -0.000 -0.317 -0.525) 0.613 1.124 ( -0.000 -3.465 -0.597) 3.516 2.031 ( -0.000 -9.450 0.239) 9.453 2.743 ( 0.000 -43.185 51.108) 66.910 3.972 ( 0.000 2.095 2.171) 3.017 3.978 ( 0.000 1.587 1.963) 2.524 4.685 ( 0.000 0.381 3.465) 3.486 7.798 ( -0.000 23.166 -25.909) 34.755 7.983 ( -0.000 5.587 -8.197) 9.920 ======================= Grid point 74 (38/126) ======================= q-point: (-0.15 -0.05 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( 10.514 -7.836 -5.384) 14.175 0.771 ( 5.555 2.690 -1.805) 6.430 1.121 ( 0.968 0.674 -0.804) 1.427 1.231 ( 2.884 4.320 -6.660) 8.446 1.357 ( 2.885 0.351 0.496) 2.948 2.059 ( 9.841 -15.151 0.855) 18.086 3.414 ( -9.747 -10.127 2.347) 14.250 3.787 ( 0.668 2.516 9.922) 10.258 4.102 ( 0.063 4.551 1.953) 4.953 4.683 ( -0.366 -0.072 3.188) 3.209 7.206 ( -1.269 -0.656 -16.360) 16.422 7.997 ( 1.178 0.612 2.225) 2.591 ======================= Grid point 75 (39/126) ======================= q-point: (-0.15 -0.05 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.467 ( 10.357 -8.733 -6.000) 14.817 0.906 ( 3.255 1.440 1.523) 3.872 1.153 ( 0.454 0.713 -0.745) 1.127 1.270 ( -1.787 -1.110 -5.939) 6.300 1.370 ( 0.538 -2.230 1.392) 2.683 1.961 ( 10.686 -13.203 0.611) 16.997 2.877 ( -15.554 -16.016 -0.990) 22.348 3.819 ( 0.739 0.832 0.309) 1.155 4.185 ( -0.735 3.752 2.350) 4.488 4.653 ( -1.225 -1.209 3.115) 3.559 7.220 ( 1.267 1.068 -9.265) 9.412 8.041 ( 1.535 0.881 2.562) 3.114 ======================= Grid point 76 (40/126) ======================= q-point: (-0.15 -0.05 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( 10.064 -9.410 -5.335) 14.775 0.946 ( -0.469 -1.136 6.538) 6.652 1.160 ( -0.811 -0.263 -2.455) 2.599 1.187 ( 0.138 -1.707 -4.530) 4.843 1.303 ( -0.574 -3.666 0.897) 3.818 1.978 ( 12.334 -9.202 1.287) 15.442 2.183 ( -15.843 -16.003 -1.258) 22.554 3.886 ( 2.904 1.489 -3.514) 4.795 4.220 ( -1.947 2.510 3.048) 4.402 4.591 ( -1.594 -1.650 2.675) 3.524 7.271 ( 1.268 0.819 -7.490) 7.640 8.090 ( 1.377 0.670 3.496) 3.816 ======================= Grid point 77 (41/126) ======================= q-point: ( 0.85 -0.05 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( 9.849 -9.849 -4.605) 14.670 0.895 ( 0.394 -0.394 6.817) 6.839 1.151 ( -0.351 0.351 -2.037) 2.097 1.210 ( -0.188 0.188 -0.458) 0.530 1.224 ( 3.276 -3.276 -1.173) 4.780 1.795 ( -0.343 0.343 -0.979) 1.093 2.025 ( 10.328 -10.328 1.789) 14.715 3.945 ( 0.988 -0.988 -4.283) 4.505 4.223 ( -2.223 2.223 3.414) 4.641 4.549 ( -0.011 0.011 2.359) 2.359 7.294 ( 0.255 -0.255 -7.324) 7.333 8.113 ( 0.364 -0.364 4.004) 4.037 ======================= Grid point 84 (42/126) ======================= q-point: (-0.34 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( -0.000 -6.830 -5.333) 8.665 0.716 ( -0.000 -4.278 -2.939) 5.191 1.112 ( -0.000 -0.338 0.011) 0.338 1.309 ( -0.000 -5.866 -8.462) 10.297 1.361 ( -0.000 -6.481 -2.552) 6.966 2.647 ( -0.000 -17.144 -0.459) 17.150 3.129 ( 0.000 -12.741 16.315) 20.700 3.789 ( 0.000 2.379 4.551) 5.136 3.806 ( 0.000 4.636 2.547) 5.290 4.630 ( 0.000 -0.530 1.851) 1.925 7.522 ( -0.000 8.927 -6.413) 10.992 8.018 ( -0.000 0.742 -7.474) 7.511 ======================= Grid point 85 (43/126) ======================= q-point: (-0.34 -0.06 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( -2.935 -5.572 -9.496) 11.395 0.651 ( 2.997 -5.129 -5.524) 8.112 1.109 ( 0.420 -0.511 -0.564) 0.870 1.222 ( 3.432 -4.772 -10.819) 12.313 1.253 ( 2.155 -4.942 -2.696) 6.028 2.096 ( -11.917 -11.947 1.243) 16.920 3.016 ( 16.461 -17.992 16.808) 29.618 3.750 ( -5.915 4.965 3.598) 8.520 3.966 ( 3.933 0.698 3.457) 5.283 4.621 ( 0.162 -0.385 2.889) 2.919 7.667 ( -3.157 7.074 -1.236) 7.844 8.055 ( -2.500 4.560 -13.813) 14.759 ======================= Grid point 89 (44/126) ======================= q-point: (-0.34 -0.06 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 3.963 -2.269 -2.420) 5.168 0.893 ( 0.302 -0.575 2.439) 2.524 1.146 ( 0.016 1.011 -0.189) 1.028 1.405 ( 0.425 -2.688 -2.395) 3.626 1.471 ( 1.790 -4.385 -1.250) 4.898 2.613 ( 13.917 -19.142 1.897) 23.742 2.938 ( -12.129 -16.787 -1.380) 20.756 3.811 ( 3.054 6.072 -1.305) 6.921 3.972 ( -3.386 5.857 2.849) 7.341 4.619 ( -0.280 -1.364 1.330) 1.926 7.332 ( -0.573 1.838 -3.801) 4.261 8.037 ( 1.198 -0.478 0.528) 1.393 ======================= Grid point 90 (45/126) ======================= q-point: ( 0.66 -0.06 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( 1.482 -2.433 0.723) 2.940 0.843 ( 0.023 -3.014 4.855) 5.715 1.168 ( 0.247 1.008 -0.357) 1.098 1.317 ( -1.441 -4.070 -3.193) 5.370 1.406 ( 2.008 -4.516 1.209) 5.088 2.207 ( -15.242 -17.036 -1.004) 22.881 2.610 ( 16.720 -17.498 1.976) 24.282 3.973 ( -1.121 5.252 0.369) 5.383 4.002 ( -0.514 3.421 -1.043) 3.614 4.574 ( -0.434 -1.988 0.457) 2.086 7.381 ( 0.830 1.730 -3.395) 3.900 8.050 ( 1.102 -0.608 3.503) 3.722 ======================= Grid point 91 (46/126) ======================= q-point: ( 0.66 -0.06 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 0.084 -0.084 10.160) 10.161 0.835 ( 3.798 -3.798 -0.073) 5.372 1.200 ( -0.387 0.387 0.414) 0.686 1.231 ( 1.460 -1.460 -3.319) 3.909 1.390 ( 3.672 -3.672 1.179) 5.326 1.799 ( 0.111 -0.111 -0.675) 0.693 2.614 ( 16.860 -16.860 2.790) 24.006 3.982 ( -5.074 5.074 4.469) 8.454 4.073 ( 0.282 -0.282 -4.973) 4.989 4.542 ( 0.869 -0.869 -0.235) 1.251 7.410 ( -0.223 0.223 -3.720) 3.734 8.055 ( 0.871 -0.871 4.918) 5.070 ======================= Grid point 95 (47/126) ======================= q-point: (-0.53 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( -0.000 -0.210 -0.591) 0.627 0.935 ( -0.000 -0.322 -3.978) 3.991 1.119 ( 0.000 -0.155 0.057) 0.166 1.475 ( 0.000 -0.965 1.705) 1.960 1.587 ( -0.000 -0.519 -0.186) 0.552 3.287 ( -0.000 -11.935 -1.126) 11.988 3.300 ( -0.000 -3.200 -0.372) 3.221 3.500 ( 0.000 8.344 1.518) 8.481 3.713 ( 0.000 -2.410 3.875) 4.563 4.645 ( -0.000 -0.290 -0.715) 0.771 7.307 ( 0.000 3.013 0.709) 3.095 8.079 ( -0.000 1.555 -2.578) 3.011 ======================= Grid point 96 (48/126) ======================= q-point: (-0.53 -0.07 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( -0.290 -2.167 -3.378) 4.024 0.902 ( 0.223 -1.999 -6.443) 6.750 1.123 ( 0.847 -0.216 0.287) 0.920 1.410 ( -1.748 -3.199 1.785) 4.059 1.537 ( -1.320 -2.099 -2.770) 3.718 2.691 ( -19.568 -15.198 1.173) 24.804 3.336 ( 1.275 -0.836 -0.174) 1.535 3.562 ( 1.879 -2.755 3.716) 4.993 3.821 ( 7.214 2.118 3.971) 8.503 4.626 ( -0.765 -0.702 -0.191) 1.056 7.400 ( 0.007 5.000 1.155) 5.131 8.114 ( -0.672 2.495 -6.272) 6.783 ======================= Grid point 97 (49/126) ======================= q-point: (-0.53 -0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( -0.986 -3.805 -9.328) 10.122 0.887 ( 1.615 -1.630 -6.147) 6.561 1.146 ( 1.548 -0.228 0.027) 1.565 1.306 ( -1.254 -2.601 2.367) 3.734 1.498 ( 0.599 -0.020 -4.651) 4.690 2.027 ( -13.697 -9.341 0.473) 16.586 3.342 ( -1.620 1.861 -0.142) 2.471 3.542 ( 5.344 -6.034 3.560) 8.812 3.981 ( 4.542 0.256 3.837) 5.952 4.594 ( -0.838 -0.344 0.865) 1.253 7.479 ( -1.713 3.822 2.889) 5.088 8.147 ( -2.058 3.135 -9.241) 9.973 ======================= Grid point 102 (50/126) ======================= q-point: ( 0.47 -0.07 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( -6.063 -3.515 5.332) 8.806 0.868 ( -2.182 1.020 0.308) 2.428 1.145 ( -0.152 1.125 0.357) 1.190 1.381 ( -1.860 -1.430 1.067) 2.578 1.428 ( -2.231 -2.422 4.149) 5.297 2.302 ( -14.740 -19.953 -1.427) 24.848 3.185 ( 10.812 -12.025 0.258) 16.173 3.734 ( -4.490 5.410 -2.151) 7.353 4.029 ( 1.987 5.832 -3.681) 7.177 4.624 ( 0.140 -0.988 -2.095) 2.320 7.370 ( 3.150 0.390 6.180) 6.947 8.014 ( -0.980 -0.323 1.756) 2.037 ======================= Grid point 103 (51/126) ======================= q-point: ( 0.47 -0.07 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( -1.167 1.167 11.675) 11.791 0.852 ( -1.888 1.888 1.519) 3.072 1.159 ( -0.854 0.854 1.167) 1.679 1.330 ( 0.112 -0.112 -2.109) 2.115 1.409 ( 0.035 -0.035 6.345) 6.345 1.858 ( 2.302 -2.302 -0.456) 3.288 3.176 ( 11.544 -11.544 0.464) 16.332 3.737 ( -4.885 4.885 -2.851) 7.474 4.117 ( -1.847 1.847 -3.637) 4.478 4.612 ( 0.749 -0.749 -2.909) 3.096 7.412 ( 1.951 -1.951 7.356) 7.857 7.999 ( -0.262 0.262 2.381) 2.410 ======================= Grid point 106 (52/126) ======================= q-point: ( 0.28 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 0.000 3.486 0.878) 3.595 0.825 ( -0.000 7.686 -3.359) 8.388 1.119 ( 0.000 0.320 0.024) 0.321 1.275 ( 0.000 6.819 8.599) 10.974 1.461 ( 0.000 5.061 0.618) 5.099 2.977 ( 0.000 15.175 0.338) 15.179 3.509 ( -0.000 -2.099 -12.678) 12.851 3.720 ( -0.000 -7.153 -1.206) 7.254 3.792 ( 0.000 -3.200 0.843) 3.309 4.674 ( -0.000 -0.041 -2.083) 2.083 7.190 ( 0.000 -0.357 10.880) 10.885 8.018 ( -0.000 1.870 -1.344) 2.303 ======================= Grid point 107 (53/126) ======================= q-point: ( 0.28 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( -0.968 3.009 0.336) 3.179 0.958 ( 0.018 4.445 -4.217) 6.127 1.128 ( 0.521 0.022 0.009) 0.522 1.360 ( -1.763 2.643 6.410) 7.154 1.525 ( -1.966 2.816 0.344) 3.452 3.034 ( -16.690 11.433 -1.927) 20.322 3.246 ( -14.320 -9.808 -0.352) 17.360 3.681 ( 7.358 -1.258 -1.977) 7.722 3.840 ( 8.637 -5.281 1.204) 10.195 4.668 ( -0.405 -0.458 -1.700) 1.807 7.218 ( 0.531 2.320 4.750) 5.313 8.064 ( 0.099 2.515 -1.529) 2.945 ======================= Grid point 108 (54/126) ======================= q-point: (-0.72 -0.08 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( -0.589 2.701 -0.496) 2.808 1.007 ( -1.278 1.638 -7.266) 7.557 1.141 ( 0.849 -0.083 0.329) 0.915 1.315 ( -3.963 -0.504 6.076) 7.272 1.502 ( -3.696 1.284 -0.128) 3.915 2.582 ( -19.470 -15.120 0.018) 24.652 2.978 ( -15.397 13.193 -0.720) 20.288 3.829 ( 6.130 1.412 1.110) 6.388 3.894 ( 7.952 -6.235 0.284) 10.109 4.630 ( -1.581 -1.196 -1.168) 2.301 7.288 ( 0.291 3.028 3.237) 4.443 8.123 ( -0.130 3.033 -2.866) 4.175 ======================= Grid point 110 (55/126) ======================= q-point: (-0.72 -0.08 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( 0.152 1.609 -4.096) 4.404 0.975 ( -3.711 1.027 -6.630) 7.667 1.166 ( 1.247 0.537 0.957) 1.661 1.223 ( -2.830 -0.775 4.198) 5.122 1.468 ( -3.095 3.156 -0.095) 4.421 1.935 ( -12.765 -9.251 0.036) 15.765 2.975 ( -13.499 14.206 -1.710) 19.671 3.901 ( 8.240 -8.062 -1.451) 11.619 3.977 ( 2.641 1.941 2.845) 4.340 4.570 ( -1.524 -0.747 -0.339) 1.731 7.338 ( -0.875 2.176 3.531) 4.239 8.171 ( -1.194 2.591 -4.101) 4.996 ======================= Grid point 117 (56/126) ======================= q-point: ( 0.28 -0.08 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.270 ( -1.324 1.324 9.925) 10.100 0.659 ( -4.971 4.971 3.418) 7.817 1.102 ( -0.696 0.696 0.944) 1.363 1.138 ( -6.478 6.478 7.870) 12.078 1.298 ( -2.790 2.790 -0.179) 3.950 1.964 ( 1.495 -1.495 -0.764) 2.248 3.573 ( 4.100 -4.100 -10.456) 11.956 3.753 ( -1.648 1.648 -13.592) 13.790 4.079 ( -2.109 2.109 -1.927) 3.550 4.686 ( -0.073 0.073 -3.330) 3.332 7.257 ( 3.666 -3.666 24.097) 24.648 7.978 ( -0.665 0.665 -2.347) 2.529 ======================= Grid point 119 (57/126) ======================= q-point: ( 0.09 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( 0.000 10.998 0.000) 10.998 0.517 ( 0.000 8.751 0.000) 8.751 0.683 ( 0.000 14.929 0.000) 14.929 1.095 ( 0.000 0.585 0.000) 0.585 1.214 ( 0.000 5.606 0.000) 5.606 2.297 ( 0.000 15.438 0.000) 15.438 3.893 ( -0.000 -3.403 -0.000) 3.403 3.924 ( -0.000 -4.001 -0.000) 4.001 3.946 ( -0.000 -3.311 -0.000) 3.311 4.714 ( -0.000 -0.453 -0.000) 0.453 6.923 ( 0.000 2.634 0.000) 2.634 7.996 ( 0.000 0.595 0.000) 0.595 ======================= Grid point 120 (58/126) ======================= q-point: ( 0.09 -0.09 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( -7.618 9.382 0.000) 12.086 0.705 ( 1.189 8.912 0.000) 8.991 1.041 ( 6.046 7.759 0.000) 9.836 1.107 ( 0.065 0.879 0.000) 0.882 1.345 ( 0.692 5.147 0.000) 5.194 2.430 ( -17.073 16.057 0.000) 23.438 3.657 ( -9.765 -7.980 0.000) 12.611 3.867 ( 3.584 -4.688 -0.000) 5.901 4.000 ( 6.703 -2.474 -0.000) 7.145 4.711 ( 0.456 -0.427 -0.000) 0.624 6.997 ( 0.918 3.509 0.000) 3.627 8.015 ( 0.287 0.933 0.000) 0.976 ======================= Grid point 121 (59/126) ======================= q-point: ( 0.09 -0.09 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( -7.612 9.656 0.000) 12.295 0.887 ( 0.972 6.700 0.000) 6.770 1.133 ( 0.614 0.700 0.000) 0.931 1.206 ( 0.864 1.336 0.000) 1.591 1.421 ( -1.576 2.719 0.000) 3.143 2.339 ( -20.991 15.396 0.000) 26.032 3.189 ( -14.690 -13.068 0.000) 19.662 3.827 ( 0.957 -2.857 -0.000) 3.013 4.096 ( 6.760 -2.328 -0.000) 7.149 4.701 ( -0.280 -1.063 -0.000) 1.099 7.096 ( 1.129 3.673 0.000) 3.843 8.050 ( 0.701 1.585 0.000) 1.733 ======================= Grid point 122 (60/126) ======================= q-point: ( 0.09 -0.09 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( -8.210 9.940 0.000) 12.892 1.028 ( 1.023 4.955 0.000) 5.059 1.149 ( -3.922 -2.752 0.000) 4.791 1.154 ( 0.573 0.186 -0.000) 0.602 1.394 ( -4.035 0.712 0.000) 4.097 2.275 ( -17.543 17.735 0.000) 24.946 2.527 ( -18.027 -16.801 0.000) 24.642 3.833 ( 1.146 1.769 0.000) 2.108 4.164 ( 5.478 -3.464 -0.000) 6.482 4.650 ( -1.413 -1.971 -0.000) 2.425 7.184 ( 0.495 2.988 0.000) 3.029 8.106 ( 0.844 2.072 0.000) 2.237 ======================= Grid point 123 (61/126) ======================= q-point: ( 0.09 -0.09 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( -9.451 10.688 0.000) 14.267 1.002 ( -3.353 -1.994 0.000) 3.901 1.120 ( 0.364 1.773 0.000) 1.810 1.179 ( 1.102 0.991 -0.000) 1.482 1.314 ( -5.167 1.706 0.000) 5.441 1.895 ( -10.487 -10.142 0.000) 14.590 2.317 ( -15.493 17.681 0.000) 23.509 3.915 ( 0.233 3.155 0.000) 3.164 4.184 ( 4.559 -4.315 -0.000) 6.277 4.581 ( -0.889 -1.602 -0.000) 1.832 7.233 ( -0.622 1.835 0.000) 1.937 8.155 ( -0.017 1.451 0.000) 1.451 ======================= Grid point 130 (62/126) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-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| 0.211 ( -0.000 -0.000 -11.460) 11.460 0.211 ( -0.000 -0.000 -11.460) 11.460 0.572 ( -0.000 -0.000 -30.257) 30.257 1.087 ( -0.000 -0.000 -0.565) 0.565 1.087 ( -0.000 -0.000 -0.565) 0.565 1.930 ( 0.000 0.000 0.405) 0.405 1.930 ( 0.000 0.000 0.405) 0.405 3.995 ( 0.000 0.000 2.021) 2.021 3.995 ( 0.000 0.000 2.021) 2.021 4.690 ( 0.000 0.000 3.639) 3.639 7.929 ( 0.000 0.000 5.364) 5.364 8.333 ( -0.000 -0.000 -4.904) 4.904 ======================= Grid point 133 (63/126) ======================= q-point: (-0.10 -0.10 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.321 ( 0.998 0.998 -10.346) 10.442 0.835 ( 3.425 3.425 -1.005) 4.947 1.138 ( 0.875 0.875 -0.959) 1.566 1.290 ( 0.775 0.775 -5.481) 5.590 1.362 ( 0.247 0.247 1.278) 1.325 1.866 ( -2.408 -2.408 0.414) 3.430 3.173 ( -13.068 -13.068 0.081) 18.481 3.812 ( 0.293 0.293 4.716) 4.734 4.171 ( 2.081 2.081 2.128) 3.632 4.674 ( -0.756 -0.756 3.374) 3.539 7.203 ( 0.356 0.356 -12.565) 12.575 8.014 ( 1.064 1.064 2.395) 2.829 ======================= Grid point 134 (64/126) ======================= q-point: (-0.10 -0.10 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.352 ( 0.548 0.548 -10.021) 10.051 0.936 ( 1.273 1.273 3.893) 4.289 1.164 ( 0.332 0.332 -0.887) 1.004 1.225 ( -2.968 -2.968 -6.016) 7.335 1.328 ( -1.722 -1.722 1.383) 2.801 1.830 ( 0.911 0.911 0.711) 1.471 2.531 ( -17.213 -17.213 -1.402) 24.383 3.840 ( 1.485 1.485 -2.191) 3.035 4.233 ( 0.816 0.816 2.729) 2.963 4.624 ( -1.585 -1.585 3.171) 3.883 7.245 ( 1.275 1.275 -8.472) 8.661 8.063 ( 1.214 1.214 3.072) 3.520 ======================= Grid point 135 (65/126) ======================= q-point: (-0.10 -0.10 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.367 ( 0.169 0.169 -8.339) 8.343 0.912 ( -1.772 -1.772 6.862) 7.305 1.161 ( 0.488 0.488 -3.925) 3.985 1.169 ( -0.007 -0.007 -0.926) 0.926 1.242 ( -2.107 -2.107 0.321) 2.998 1.899 ( 1.452 1.452 1.555) 2.575 1.907 ( -10.021 -10.021 -1.136) 14.217 3.917 ( 1.544 1.544 -4.280) 4.805 4.246 ( 0.030 0.030 3.346) 3.347 4.561 ( -1.093 -1.093 2.733) 3.140 7.286 ( 0.556 0.556 -7.752) 7.792 8.103 ( 0.588 0.588 3.896) 3.984 ======================= Grid point 141 (66/126) ======================= q-point: (-0.29 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( -0.000 -5.416 -8.862) 10.386 0.612 ( -0.000 -5.753 -4.940) 7.583 1.105 ( -0.000 -0.355 -0.128) 0.377 1.180 ( -0.000 -6.159 -14.792) 16.023 1.233 ( -0.000 -5.725 -0.918) 5.798 2.299 ( -0.000 -15.810 -0.223) 15.812 2.768 ( 0.000 -22.133 19.729) 29.650 3.853 ( 0.000 3.445 4.274) 5.489 3.884 ( 0.000 2.940 3.008) 4.206 4.620 ( 0.000 -0.442 2.819) 2.853 7.700 ( 0.000 7.107 1.123) 7.195 8.087 ( -0.000 6.920 -15.564) 17.033 ======================= Grid point 142 (67/126) ======================= q-point: (-0.29 -0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( 0.595 -0.595 -11.125) 11.157 0.552 ( 4.219 -4.219 -7.908) 9.906 1.100 ( 0.259 -0.259 -0.591) 0.696 1.131 ( 3.821 -3.821 -17.928) 18.725 1.168 ( 3.071 -3.071 -0.674) 4.395 1.951 ( 0.891 -0.891 0.750) 1.467 2.588 ( 22.145 -22.145 15.381) 34.891 3.848 ( -4.310 4.310 3.638) 7.098 3.963 ( 1.008 -1.008 3.426) 3.711 4.615 ( 0.224 -0.224 3.623) 3.637 7.766 ( -2.571 2.571 5.696) 6.758 8.199 ( -7.961 7.961 -16.731) 20.166 ======================= Grid point 146 (68/126) ======================= q-point: (-0.29 -0.11 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 5.393 -4.518 -4.637) 8.425 0.873 ( -1.110 -1.513 3.874) 4.304 1.167 ( -0.100 0.945 -0.456) 1.054 1.345 ( -1.048 -3.061 -2.506) 4.092 1.370 ( 1.258 -5.159 -0.406) 5.326 2.231 ( 15.757 -16.978 1.588) 23.218 2.573 ( -16.125 -18.028 -1.980) 24.268 3.909 ( 3.908 3.635 -3.869) 6.592 4.078 ( -3.398 4.216 4.389) 6.970 4.585 ( -0.552 -1.909 1.617) 2.562 7.372 ( 0.011 1.952 -4.633) 5.027 8.028 ( 0.979 -0.329 1.443) 1.774 ======================= Grid point 147 (69/126) ======================= q-point: ( 0.71 -0.11 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 5.454 -5.398 -3.639) 8.493 0.778 ( -2.111 -3.017 8.697) 9.445 1.186 ( 0.632 0.715 -0.757) 1.218 1.241 ( -1.329 -2.961 -2.192) 3.916 1.316 ( 3.011 -4.142 0.767) 5.178 1.919 ( -10.851 -9.953 -1.394) 14.790 2.259 ( 16.812 -15.853 2.524) 23.245 4.039 ( 2.708 1.406 -5.578) 6.358 4.076 ( -3.950 3.543 5.337) 7.526 4.535 ( -0.115 -1.675 0.713) 1.824 7.413 ( 0.037 1.280 -4.692) 4.864 8.039 ( 0.761 -0.471 3.817) 3.921 ======================= Grid point 152 (70/126) ======================= q-point: (-0.48 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( -0.000 -1.616 -2.049) 2.609 0.899 ( -0.000 -2.938 -7.598) 8.146 1.114 ( 0.000 -0.289 0.327) 0.437 1.428 ( 0.000 -3.506 1.515) 3.820 1.551 ( -0.000 -2.780 -2.821) 3.961 2.999 ( -0.000 -15.529 -0.779) 15.548 3.180 ( 0.000 -8.995 3.949) 9.824 3.652 ( 0.000 6.194 2.049) 6.524 3.677 ( 0.000 -0.493 5.212) 5.235 4.634 ( -0.000 -0.785 -0.420) 0.891 7.400 ( 0.000 5.582 0.962) 5.664 8.121 ( -0.000 2.742 -6.299) 6.870 ======================= Grid point 153 (71/126) ======================= q-point: (-0.48 -0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( -1.379 -3.813 -6.778) 7.898 0.849 ( 1.862 -2.937 -7.898) 8.629 1.118 ( 1.024 -0.288 0.427) 1.146 1.327 ( -0.762 -4.557 1.728) 4.933 1.487 ( 0.373 -2.463 -5.857) 6.365 2.368 ( -18.024 -15.560 1.074) 23.835 3.168 ( 14.082 -13.596 3.966) 19.972 3.590 ( -6.045 4.005 3.323) 7.976 3.868 ( 6.145 2.071 3.776) 7.504 4.608 ( -0.459 -1.026 0.408) 1.196 7.508 ( -0.998 5.015 3.326) 6.100 8.186 ( -1.508 4.651 -9.922) 11.061 ======================= Grid point 154 (72/126) ======================= q-point: (-0.48 -0.12 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( 1.510 -1.510 -10.649) 10.861 0.842 ( 2.640 -2.640 -7.762) 8.614 1.134 ( 0.964 -0.964 -0.056) 1.365 1.258 ( 1.851 -1.851 2.203) 3.421 1.488 ( 1.372 -1.372 -7.385) 7.636 1.935 ( -1.249 1.249 0.489) 1.833 3.170 ( 14.530 -14.530 4.087) 20.952 3.572 ( -5.238 5.238 2.667) 7.874 3.962 ( 2.113 -2.113 3.771) 4.811 4.588 ( 0.213 -0.213 1.137) 1.176 7.550 ( -2.908 2.908 4.545) 6.129 8.224 ( -4.133 4.133 -11.181) 12.617 ======================= Grid point 159 (73/126) ======================= q-point: ( 0.52 -0.12 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( -5.786 -4.333 8.956) 11.509 0.879 ( -0.569 -0.022 -0.883) 1.051 1.169 ( -0.085 1.060 0.812) 1.338 1.336 ( -0.813 -2.800 -2.211) 3.659 1.384 ( 1.718 -1.756 5.519) 6.041 1.949 ( -10.172 -12.937 -0.714) 16.472 2.902 ( 14.879 -15.159 1.708) 21.309 3.827 ( -4.010 3.762 1.391) 5.671 4.125 ( 1.067 3.355 -4.090) 5.397 4.597 ( 0.676 -1.473 -2.546) 3.018 7.381 ( 0.958 0.671 6.114) 6.225 8.010 ( -0.743 -0.013 0.462) 0.875 ======================= Grid point 163 (74/126) ======================= q-point: ( 0.33 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 0.000 2.079 0.396) 2.116 0.958 ( -0.000 5.057 -4.220) 6.586 1.122 ( -0.000 -0.005 -0.081) 0.082 1.379 ( 0.000 3.241 6.279) 7.066 1.546 ( 0.000 3.053 0.582) 3.108 3.257 ( 0.000 11.842 0.409) 11.849 3.444 ( -0.000 -3.937 -7.583) 8.544 3.546 ( -0.000 -9.704 -0.778) 9.735 3.713 ( 0.000 -4.420 4.344) 6.197 4.672 ( -0.000 -0.183 -1.577) 1.587 7.213 ( 0.000 2.355 4.415) 5.004 8.064 ( -0.000 2.579 -1.293) 2.885 ======================= Grid point 164 (75/126) ======================= q-point: (-0.67 -0.13 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( 0.302 1.243 -0.385) 1.336 1.027 ( -0.618 2.179 -6.402) 6.791 1.125 ( 0.611 -0.283 0.099) 0.681 1.383 ( -2.394 -0.411 5.402) 5.923 1.563 ( -2.055 0.870 0.080) 2.232 2.977 ( -18.413 -13.054 -0.566) 22.579 3.265 ( -12.010 7.740 -0.607) 14.301 3.640 ( 11.655 -4.866 -0.736) 12.652 3.740 ( 7.181 -2.194 3.558) 8.309 4.656 ( -0.859 -0.767 -1.158) 1.633 7.283 ( 0.196 3.750 2.096) 4.300 8.126 ( -0.114 3.512 -2.434) 4.275 ======================= Grid point 166 (76/126) ======================= q-point: (-0.67 -0.13 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 0.868 0.378 -2.742) 2.901 1.027 ( -1.532 0.227 -8.163) 8.309 1.139 ( 1.265 -0.114 0.575) 1.394 1.290 ( -3.299 -1.812 5.107) 6.344 1.525 ( -2.448 1.076 -0.519) 2.724 2.273 ( -18.909 -14.131 0.134) 23.606 3.218 ( -10.145 9.805 -1.117) 14.153 3.705 ( 10.763 -9.976 0.179) 14.676 3.891 ( 5.504 2.215 2.697) 6.518 4.606 ( -1.762 -1.106 -0.396) 2.117 7.354 ( -0.696 3.305 2.493) 4.198 8.195 ( -1.024 3.886 -4.067) 5.718 ======================= Grid point 167 (77/126) ======================= q-point: (-0.67 -0.13 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 0.926 -0.926 -7.247) 7.365 1.006 ( -1.170 1.170 -5.653) 5.890 1.166 ( 0.923 -0.923 1.099) 1.706 1.218 ( -0.727 0.727 4.056) 4.184 1.532 ( -2.349 2.349 -0.952) 3.455 1.852 ( -2.165 2.165 -0.073) 3.062 3.222 ( -9.748 9.748 -1.523) 13.869 3.709 ( 10.477 -10.477 -0.084) 14.817 3.985 ( 1.415 -1.415 2.574) 3.260 4.567 ( -0.532 0.532 0.198) 0.777 7.382 ( -2.042 2.042 2.907) 4.098 8.227 ( -2.762 2.762 -4.772) 6.167 ======================= Grid point 176 (78/126) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 0.000 5.619 0.000) 5.619 0.693 ( 0.000 9.680 0.000) 9.680 0.963 ( 0.000 12.045 0.000) 12.045 1.107 ( 0.000 0.610 0.000) 0.610 1.337 ( 0.000 6.084 0.000) 6.084 2.639 ( 0.000 16.936 0.000) 16.936 3.810 ( -0.000 -4.542 -0.000) 4.542 3.829 ( -0.000 -5.180 -0.000) 5.180 3.859 ( -0.000 -5.140 -0.000) 5.140 4.705 ( -0.000 -0.426 -0.000) 0.426 6.988 ( 0.000 3.646 0.000) 3.646 8.012 ( 0.000 0.913 0.000) 0.913 ======================= Grid point 177 (79/126) ======================= q-point: ( 0.14 -0.14 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( -3.281 5.483 0.000) 6.389 0.876 ( 0.227 7.515 0.000) 7.518 1.122 ( 0.381 0.519 0.000) 0.644 1.185 ( 0.932 6.077 0.000) 6.148 1.446 ( -0.831 4.446 0.000) 4.523 2.761 ( -17.883 15.464 0.000) 23.642 3.474 ( -12.869 -9.775 0.000) 16.160 3.773 ( 4.007 -4.125 -0.000) 5.751 3.931 ( 9.119 -4.294 -0.000) 10.080 4.700 ( 0.228 -0.579 -0.000) 0.623 7.077 ( 0.607 4.193 0.000) 4.237 8.039 ( 0.334 1.549 0.000) 1.584 ======================= Grid point 178 (80/126) ======================= q-point: ( 0.14 -0.14 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( -3.425 5.732 0.000) 6.677 1.015 ( 0.322 5.508 0.000) 5.518 1.141 ( 0.698 0.065 -0.000) 0.701 1.226 ( -3.357 0.455 0.000) 3.388 1.471 ( -3.216 2.011 0.000) 3.793 2.672 ( -19.836 16.183 0.000) 25.600 2.899 ( -17.750 -14.877 0.000) 23.161 3.794 ( 2.870 -0.182 -0.000) 2.875 4.022 ( 8.333 -4.877 -0.000) 9.655 4.675 ( -0.884 -1.441 -0.000) 1.690 7.174 ( 0.392 3.906 0.000) 3.925 8.091 ( 0.610 2.417 0.000) 2.492 ======================= Grid point 179 (81/126) ======================= q-point: ( 0.14 -0.14 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( -3.819 6.720 0.000) 7.730 1.100 ( -5.848 -2.039 0.000) 6.193 1.114 ( 0.235 3.102 0.000) 3.110 1.157 ( 1.000 0.179 -0.000) 1.016 1.417 ( -4.693 1.589 0.000) 4.954 2.192 ( -17.438 -15.024 0.000) 23.018 2.654 ( -16.593 18.028 0.000) 24.502 3.889 ( 2.382 3.297 0.000) 4.067 4.065 ( 6.995 -6.077 -0.000) 9.266 4.608 ( -1.644 -2.002 -0.000) 2.590 7.245 ( -0.534 2.912 0.000) 2.960 8.154 ( 0.127 2.525 0.000) 2.528 ======================= Grid point 180 (82/126) ======================= q-point: ( 0.14 0.86 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( -7.527 7.527 0.000) 10.645 0.981 ( -0.253 0.253 0.000) 0.358 1.142 ( -0.665 0.665 0.000) 0.940 1.182 ( 0.652 -0.652 -0.000) 0.922 1.385 ( -4.428 4.428 0.000) 6.262 1.789 ( -0.696 0.696 0.000) 0.985 2.680 ( -16.754 16.754 0.000) 23.694 3.964 ( -1.121 1.121 0.000) 1.586 4.072 ( 6.520 -6.520 -0.000) 9.220 4.560 ( 0.223 -0.223 -0.000) 0.315 7.270 ( -1.709 1.709 0.000) 2.418 8.184 ( -1.321 1.321 0.000) 1.868 ======================= Grid point 201 (83/126) ======================= q-point: (-0.25 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( -0.000 -3.104 -10.702) 11.143 0.487 ( -0.000 -5.804 -8.323) 10.146 1.086 ( -0.000 -2.174 -21.458) 21.568 1.099 ( -0.000 -0.228 -0.249) 0.337 1.134 ( -0.000 -3.532 -0.445) 3.560 2.027 ( -0.000 -9.761 0.143) 9.762 2.252 ( 0.000 -25.484 11.863) 28.110 3.917 ( 0.000 2.463 3.721) 4.463 3.929 ( 0.000 1.441 3.313) 3.613 4.613 ( 0.000 -0.212 3.949) 3.954 7.790 ( 0.000 2.111 6.904) 7.220 8.298 ( -0.000 11.447 -13.742) 17.885 ======================= Grid point 206 (84/126) ======================= q-point: (-0.25 -0.15 0.61) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 5.320 -5.574 -8.313) 11.335 0.828 ( -2.362 -2.749 6.112) 7.106 1.183 ( -0.190 0.597 -0.861) 1.065 1.272 ( -0.210 -3.789 -1.724) 4.168 1.282 ( -1.392 -3.107 -0.285) 3.416 1.949 ( 11.558 -9.480 1.758) 15.052 2.215 ( -16.208 -16.060 -2.198) 22.923 3.972 ( 3.547 2.621 -5.614) 7.139 4.142 ( -2.285 2.026 5.281) 6.100 4.545 ( -0.801 -1.827 1.802) 2.689 7.408 ( 0.422 1.461 -5.417) 5.627 8.024 ( 0.620 -0.067 2.465) 2.543 ======================= Grid point 207 (85/126) ======================= q-point: ( 0.75 -0.15 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 5.742 -5.742 -7.807) 11.265 0.737 ( 0.397 -0.397 10.026) 10.042 1.192 ( 0.301 -0.301 -2.244) 2.284 1.209 ( -0.085 0.085 0.641) 0.652 1.242 ( 2.626 -2.626 -0.326) 3.728 1.822 ( -0.672 0.672 -1.946) 2.166 1.983 ( 10.194 -10.194 2.607) 14.650 4.046 ( 0.607 -0.607 -6.379) 6.437 4.136 ( -2.129 2.129 5.955) 6.673 4.511 ( 0.527 -0.527 1.248) 1.453 7.431 ( -0.431 0.431 -5.577) 5.610 8.030 ( 0.325 -0.325 3.800) 3.827 ======================= Grid point 212 (86/126) ======================= q-point: (-0.44 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( -0.000 -2.737 -3.787) 4.673 0.824 ( -0.000 -4.152 -10.587) 11.372 1.107 ( 0.000 -0.376 0.606) 0.713 1.335 ( 0.000 -5.236 1.493) 5.445 1.483 ( -0.000 -3.472 -6.322) 7.212 2.657 ( -0.000 -17.305 -0.570) 17.314 2.921 ( 0.000 -15.825 7.138) 17.360 3.701 ( 0.000 2.620 4.784) 5.455 3.758 ( 0.000 4.142 2.628) 4.905 4.612 ( -0.000 -1.250 0.182) 1.264 7.518 ( 0.000 5.391 3.505) 6.430 8.203 ( -0.000 5.343 -10.052) 11.383 ======================= Grid point 213 (87/126) ======================= q-point: (-0.44 -0.16 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( -1.550 -3.853 -9.446) 10.319 0.783 ( 2.910 -3.392 -8.642) 9.729 1.111 ( 1.026 -0.395 0.469) 1.195 1.231 ( 0.812 -4.494 1.633) 4.850 1.447 ( 1.994 -1.228 -9.792) 10.068 2.079 ( -11.727 -11.483 0.616) 16.424 2.830 ( 17.589 -18.495 5.315) 26.071 3.684 ( -5.374 4.812 3.322) 7.942 3.898 ( 3.891 0.729 3.750) 5.453 4.585 ( 0.122 -1.142 1.176) 1.644 7.596 ( -1.462 3.350 5.572) 6.664 8.304 ( -3.198 6.507 -11.251) 13.385 ======================= Grid point 219 (88/126) ======================= q-point: ( 0.56 -0.16 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( -0.099 0.099 11.430) 11.431 0.866 ( 1.207 -1.207 -3.189) 3.617 1.184 ( -0.333 0.333 1.166) 1.258 1.284 ( 1.756 -1.756 -2.132) 3.273 1.338 ( 2.881 -2.881 4.316) 5.936 1.814 ( -0.447 0.447 -0.965) 1.153 2.566 ( 17.074 -17.074 2.385) 24.264 3.899 ( -3.416 3.416 4.216) 6.412 4.164 ( -0.359 0.359 -4.647) 4.674 4.567 ( 1.337 -1.337 -2.510) 3.143 7.396 ( -0.696 0.696 5.874) 5.956 8.014 ( -0.358 0.358 -0.992) 1.114 ======================= Grid point 223 (89/126) ======================= q-point: (-0.63 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( -0.000 0.833 -0.337) 0.899 1.033 ( -0.000 2.275 -6.028) 6.443 1.118 ( -0.000 -0.367 0.002) 0.367 1.408 ( 0.000 -0.353 5.110) 5.122 1.584 ( 0.000 0.732 0.178) 0.753 3.307 ( -0.000 -12.491 -0.937) 12.526 3.339 ( -0.000 -6.801 -3.459) 7.630 3.474 ( 0.000 8.227 1.124) 8.303 3.624 ( 0.000 -3.501 5.311) 6.361 4.665 ( -0.000 -0.567 -1.167) 1.298 7.280 ( 0.000 4.026 1.674) 4.360 8.127 ( -0.000 3.678 -2.267) 4.321 ======================= Grid point 225 (90/126) ======================= q-point: (-0.63 -0.17 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 0.872 -0.089 -1.777) 1.981 1.047 ( -0.576 -0.197 -8.472) 8.494 1.116 ( 0.817 -0.533 0.378) 1.047 1.347 ( -2.013 -2.899 4.925) 6.060 1.566 ( -1.425 -0.377 -0.685) 1.625 2.679 ( -19.678 -15.412 0.234) 24.996 3.363 ( 2.069 -1.996 -2.547) 3.841 3.492 ( 3.611 -4.352 3.879) 6.857 3.759 ( 7.071 2.449 2.566) 7.910 4.636 ( -1.056 -1.168 -0.651) 1.704 7.366 ( -0.399 4.131 1.865) 4.550 8.212 ( -0.625 4.869 -3.973) 6.316 ======================= Grid point 226 (91/126) ======================= q-point: (-0.63 -0.17 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( 1.046 -1.365 -5.946) 6.190 1.017 ( -0.079 -1.168 -7.532) 7.623 1.135 ( 1.690 -0.287 1.025) 1.997 1.245 ( -1.519 -2.388 4.332) 5.175 1.555 ( -0.326 1.882 -1.781) 2.611 2.024 ( -13.399 -9.248 -0.027) 16.281 3.367 ( -1.128 1.440 -2.260) 2.908 3.486 ( 7.697 -7.842 2.757) 11.328 3.921 ( 4.564 0.371 2.546) 5.239 4.587 ( -1.142 -0.706 0.137) 1.350 7.420 ( -1.615 2.988 2.706) 4.342 8.283 ( -2.515 4.559 -5.141) 7.318 ======================= Grid point 236 (92/126) ======================= q-point: ( 0.18 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 0.000 3.672 0.000) 3.672 0.874 ( 0.000 7.763 0.000) 7.763 1.118 ( 0.000 0.405 0.000) 0.405 1.175 ( 0.000 8.302 0.000) 8.302 1.455 ( 0.000 5.091 0.000) 5.091 2.974 ( 0.000 15.129 0.000) 15.129 3.711 ( -0.000 -4.817 -0.000) 4.817 3.712 ( -0.000 -6.188 -0.000) 6.188 3.731 ( -0.000 -7.318 -0.000) 7.318 4.697 ( -0.000 -0.361 -0.000) 0.361 7.071 ( 0.000 4.367 0.000) 4.367 8.036 ( 0.000 1.530 0.000) 1.530 ======================= Grid point 237 (93/126) ======================= q-point: ( 0.18 -0.18 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( -0.873 3.128 0.000) 3.248 1.012 ( 0.010 5.617 0.000) 5.617 1.128 ( 0.472 0.026 -0.000) 0.473 1.282 ( -1.958 3.102 0.000) 3.668 1.523 ( -1.751 2.850 0.000) 3.346 3.053 ( -16.005 12.542 0.000) 20.334 3.251 ( -16.141 -11.833 0.000) 20.014 3.707 ( 5.474 -2.062 -0.000) 5.850 3.820 ( 11.160 -6.514 -0.000) 12.922 4.686 ( -0.290 -0.765 -0.000) 0.818 7.168 ( 0.223 4.505 0.000) 4.511 8.082 ( 0.304 2.604 0.000) 2.621 ======================= Grid point 238 (94/126) ======================= q-point: ( 0.18 -0.18 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( -0.494 3.309 0.000) 3.345 1.110 ( 0.178 3.585 0.000) 3.590 1.138 ( 0.820 -0.258 -0.000) 0.860 1.221 ( -5.404 -0.916 0.000) 5.482 1.504 ( -3.630 1.236 0.000) 3.835 2.582 ( -19.700 -15.536 0.000) 25.089 2.985 ( -15.134 13.708 0.000) 20.420 3.816 ( 4.708 2.055 -0.000) 5.137 3.893 ( 9.814 -7.670 -0.000) 12.456 4.643 ( -1.540 -1.621 -0.000) 2.236 7.255 ( -0.386 3.802 0.000) 3.821 8.151 ( 0.105 3.433 0.000) 3.435 ======================= Grid point 239 (95/126) ======================= q-point: (-0.82 -0.18 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( 0.527 4.090 0.000) 4.124 1.067 ( -6.487 -0.968 0.000) 6.559 1.150 ( 0.097 0.624 0.000) 0.632 1.163 ( 0.842 0.108 -0.000) 0.849 1.467 ( -3.386 3.353 0.000) 4.765 1.935 ( -12.794 -9.117 0.000) 15.710 2.992 ( -13.252 14.239 0.000) 19.452 3.914 ( 8.854 -8.584 -0.000) 12.332 3.950 ( 2.517 2.134 -0.000) 3.300 4.574 ( -1.421 -1.169 0.000) 1.840 7.303 ( -1.472 2.658 0.000) 3.038 8.210 ( -1.186 2.879 0.000) 3.114 ======================= Grid point 262 (96/126) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( -0.000 -0.000 -10.977) 10.977 0.415 ( -0.000 -0.000 -10.977) 10.977 1.081 ( -0.000 -0.000 -25.150) 25.150 1.096 ( -0.000 -0.000 -0.299) 0.299 1.096 ( -0.000 -0.000 -0.299) 0.299 1.922 ( 0.000 0.000 0.368) 0.368 1.922 ( 0.000 0.000 0.368) 0.368 3.944 ( 0.000 0.000 3.419) 3.419 3.944 ( 0.000 0.000 3.419) 3.419 4.611 ( 0.000 0.000 4.514) 4.514 7.809 ( 0.000 0.000 7.331) 7.331 8.441 ( -0.000 -0.000 -6.495) 6.495 ======================= Grid point 267 (97/126) ======================= q-point: (-0.20 -0.20 0.65) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( -0.264 -0.264 -10.641) 10.647 0.767 ( -2.809 -2.809 8.688) 9.553 1.190 ( 0.028 0.028 -1.261) 1.262 1.221 ( -0.906 -0.906 -1.437) 1.926 1.229 ( -1.718 -1.718 0.405) 2.464 1.862 ( 1.095 1.095 2.292) 2.766 1.938 ( -10.095 -10.095 -2.214) 14.447 4.019 ( 1.907 1.907 -6.453) 6.994 4.161 ( -0.224 -0.224 5.811) 5.820 4.515 ( -0.905 -0.905 1.706) 2.133 7.429 ( 0.573 0.573 -5.815) 5.872 8.025 ( 0.161 0.161 3.328) 3.335 ======================= Grid point 273 (98/126) ======================= q-point: (-0.39 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( -0.000 -3.473 -5.964) 6.902 0.733 ( -0.000 -4.503 -11.344) 12.205 1.099 ( 0.000 -0.361 0.844) 0.918 1.223 ( -0.000 -5.339 1.289) 5.493 1.424 ( -0.000 -1.771 -10.811) 10.955 2.305 ( -0.000 -16.038 -0.403) 16.043 2.545 ( 0.000 -19.966 6.605) 21.030 3.771 ( 0.000 3.886 4.299) 5.795 3.826 ( 0.000 2.557 3.145) 4.053 4.583 ( 0.000 -1.495 1.159) 1.892 7.611 ( 0.000 3.438 5.854) 6.788 8.340 ( -0.000 7.590 -10.867) 13.255 ======================= Grid point 274 (99/126) ======================= q-point: (-0.39 -0.21 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 0.794 -0.794 -10.299) 10.360 0.711 ( 3.528 -3.528 -8.945) 10.242 1.102 ( 0.537 -0.537 0.637) 0.992 1.154 ( 2.638 -2.638 1.475) 4.011 1.433 ( 0.415 -0.415 -13.804) 13.817 1.941 ( 0.667 -0.667 0.317) 0.995 2.434 ( 18.894 -18.894 3.814) 26.991 3.780 ( -4.235 4.235 3.537) 6.956 3.896 ( 0.979 -0.979 3.735) 3.983 4.564 ( 0.811 -0.811 1.927) 2.242 7.646 ( -1.548 1.548 6.495) 6.854 8.432 ( -5.130 5.130 -9.471) 11.930 ======================= Grid point 284 (100/126) ======================= q-point: (-0.58 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( -0.000 -0.249 -1.468) 1.489 1.053 ( -0.000 -0.330 -8.519) 8.525 1.107 ( 0.000 -0.662 0.345) 0.747 1.368 ( 0.000 -3.322 4.787) 5.827 1.581 ( -0.000 -0.865 -0.725) 1.129 3.012 ( -0.000 -15.753 -0.550) 15.763 3.144 ( -0.000 -12.135 0.448) 12.143 3.589 ( 0.000 0.253 3.861) 3.869 3.620 ( 0.000 5.781 1.301) 5.926 4.647 ( -0.000 -1.173 -0.777) 1.407 7.370 ( 0.000 4.434 1.659) 4.734 8.219 ( -0.000 5.240 -3.923) 6.546 ======================= Grid point 285 (101/126) ======================= q-point: (-0.58 -0.22 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 0.916 -1.185 -3.821) 4.104 1.017 ( -0.011 -2.741 -9.316) 9.711 1.104 ( 1.163 -0.607 0.940) 1.614 1.271 ( -0.931 -4.215 4.429) 6.185 1.559 ( -0.177 0.073 -2.261) 2.269 2.357 ( -17.828 -15.288 0.173) 23.486 3.133 ( 15.914 -15.464 0.511) 22.196 3.540 ( -5.461 4.516 2.030) 7.371 3.810 ( 5.825 2.109 2.422) 6.652 4.607 ( -0.767 -1.557 -0.168) 1.744 7.447 ( -0.896 3.566 2.686) 4.553 8.326 ( -1.556 6.047 -5.180) 8.113 ======================= Grid point 286 (102/126) ======================= q-point: (-0.58 -0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( 1.470 -1.470 -7.629) 7.907 0.983 ( 1.995 -1.995 -7.206) 7.738 1.121 ( 1.196 -1.196 1.386) 2.187 1.202 ( 1.576 -1.576 3.966) 4.550 1.588 ( -0.643 0.643 -3.607) 3.720 1.930 ( -1.184 1.184 0.094) 1.677 3.135 ( 16.055 -16.055 0.472) 22.710 3.535 ( -5.107 5.107 1.353) 7.349 3.902 ( 2.138 -2.138 2.542) 3.950 4.577 ( 0.283 -0.283 0.314) 0.509 7.474 ( -2.212 2.212 3.147) 4.437 8.377 ( -4.369 4.369 -5.516) 8.282 ======================= Grid point 297 (103/126) ======================= q-point: ( 0.23 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 0.000 2.327 0.000) 2.327 1.012 ( 0.000 5.607 0.000) 5.607 1.123 ( 0.000 0.015 0.000) 0.015 1.303 ( 0.000 4.030 0.000) 4.030 1.541 ( 0.000 3.144 0.000) 3.144 3.254 ( 0.000 11.875 0.000) 11.875 3.553 ( -0.000 -9.978 -0.000) 9.978 3.570 ( -0.000 -7.699 -0.000) 7.699 3.619 ( -0.000 -3.886 -0.000) 3.886 4.689 ( -0.000 -0.438 -0.000) 0.438 7.166 ( 0.000 4.714 0.000) 4.714 8.078 ( 0.000 2.665 0.000) 2.665 ======================= Grid point 298 (104/126) ======================= q-point: ( 0.23 -0.23 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 0.365 1.719 0.000) 1.758 1.107 ( 0.060 3.562 0.000) 3.562 1.124 ( 0.512 -0.360 -0.000) 0.626 1.310 ( -2.982 -0.421 0.000) 3.012 1.562 ( -1.979 1.021 0.000) 2.227 2.984 ( -18.796 -13.969 0.000) 23.419 3.272 ( -12.456 8.551 0.000) 15.109 3.657 ( 12.979 -9.358 -0.000) 16.001 3.695 ( 7.012 0.873 -0.000) 7.067 4.668 ( -0.857 -1.046 -0.000) 1.352 7.261 ( -0.200 4.404 0.000) 4.408 8.150 ( 0.036 4.051 0.000) 4.051 ======================= Grid point 299 (105/126) ======================= q-point: (-0.77 -0.23 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 1.417 1.733 0.000) 2.239 1.132 ( 1.149 -0.359 -0.000) 1.204 1.159 ( -0.076 1.151 0.000) 1.154 1.188 ( -4.982 -2.247 0.000) 5.465 1.528 ( -2.572 1.393 0.000) 2.925 2.272 ( -18.843 -14.040 0.000) 23.499 3.230 ( -9.982 9.955 0.000) 14.098 3.703 ( 11.663 -10.719 -0.000) 15.841 3.865 ( 5.461 2.332 -0.000) 5.938 4.610 ( -1.858 -1.455 0.000) 2.359 7.330 ( -1.101 3.421 0.000) 3.594 8.233 ( -0.980 4.397 0.000) 4.505 ======================= Grid point 301 (106/126) ======================= q-point: ( 0.23 0.77 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 0.799 -0.799 -0.000) 1.130 1.081 ( -2.334 2.334 0.000) 3.301 1.149 ( 0.979 -0.979 -0.000) 1.384 1.159 ( 0.022 -0.022 -0.000) 0.032 1.540 ( -2.831 2.831 0.000) 4.003 1.853 ( -2.149 2.149 0.000) 3.039 3.237 ( -9.664 9.664 0.000) 13.667 3.710 ( 11.218 -11.218 -0.000) 15.864 3.960 ( 1.354 -1.354 -0.000) 1.915 4.566 ( -0.415 0.415 0.000) 0.588 7.354 ( -2.248 2.248 0.000) 3.180 8.271 ( -2.979 2.979 0.000) 4.213 ======================= Grid point 335 (107/126) ======================= q-point: (-0.35 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( -0.000 -3.054 -8.531) 9.061 0.647 ( -0.000 -3.497 -10.413) 10.985 1.093 ( 0.000 -0.224 1.020) 1.045 1.128 ( 0.000 -3.490 1.128) 3.667 1.426 ( -0.000 2.113 -15.246) 15.391 2.027 ( -0.000 -10.047 -0.171) 10.048 2.139 ( -0.000 -17.750 2.482) 17.922 3.845 ( 0.000 2.901 3.849) 4.820 3.865 ( 0.000 1.233 3.499) 3.710 4.555 ( 0.000 -1.149 2.259) 2.534 7.661 ( 0.000 1.557 6.659) 6.839 8.489 ( -0.000 6.022 -7.998) 10.012 ======================= Grid point 346 (108/126) ======================= q-point: (-0.54 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( -0.000 -1.066 -3.003) 3.187 1.017 ( -0.000 -3.236 -9.941) 10.454 1.092 ( 0.000 -0.821 0.937) 1.245 1.281 ( 0.000 -4.848 4.438) 6.573 1.561 ( -0.000 -0.651 -2.424) 2.510 2.666 ( -0.000 -17.421 -0.406) 17.426 2.846 ( -0.000 -16.459 1.803) 16.557 3.627 ( 0.000 3.137 2.983) 4.329 3.717 ( 0.000 3.709 1.668) 4.067 4.616 ( -0.000 -1.846 -0.319) 1.873 7.456 ( 0.000 3.756 2.693) 4.622 8.343 ( -0.000 6.631 -5.137) 8.388 ======================= Grid point 347 (109/126) ======================= q-point: (-0.54 -0.26 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 0.579 -1.796 -6.337) 6.612 0.942 ( 1.632 -4.113 -8.187) 9.307 1.091 ( 1.406 -0.705 1.606) 2.248 1.182 ( 0.432 -4.189 3.691) 5.600 1.579 ( 0.921 1.853 -4.609) 5.053 2.074 ( -11.716 -11.239 -0.061) 16.235 2.780 ( 17.741 -18.233 0.927) 25.457 3.636 ( -4.624 4.680 1.858) 6.837 3.839 ( 3.694 0.685 2.477) 4.500 4.573 ( 0.077 -1.680 0.260) 1.702 7.510 ( -1.169 2.507 3.436) 4.411 8.453 ( -2.759 5.960 -5.267) 8.419 ======================= Grid point 359 (110/126) ======================= q-point: ( 0.27 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 0.000 1.260 0.000) 1.260 1.107 ( 0.000 3.595 0.000) 3.595 1.118 ( -0.000 -0.465 -0.000) 0.465 1.341 ( -0.000 -0.289 -0.000) 0.289 1.583 ( 0.000 0.957 0.000) 0.957 3.316 ( -0.000 -13.002 -0.000) 13.002 3.387 ( -0.000 -10.173 -0.000) 10.173 3.463 ( 0.000 8.477 0.000) 8.477 3.559 ( -0.000 -1.744 -0.000) 1.744 4.677 ( -0.000 -0.780 -0.000) 0.780 7.263 ( 0.000 4.619 0.000) 4.619 8.150 ( 0.000 4.271 0.000) 4.271 ======================= Grid point 360 (111/126) ======================= q-point: (-0.73 -0.27 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 1.148 0.725 -0.000) 1.358 1.112 ( 0.720 -0.745 -0.000) 1.037 1.161 ( -0.034 1.439 0.000) 1.439 1.267 ( -2.621 -3.555 -0.000) 4.417 1.571 ( -1.463 0.048 0.000) 1.464 2.678 ( -19.728 -15.504 0.000) 25.091 3.414 ( -8.132 5.652 0.000) 9.903 3.430 ( 14.778 -12.745 -0.000) 19.515 3.735 ( 6.933 2.632 -0.000) 7.416 4.643 ( -1.160 -1.420 -0.000) 1.833 7.347 ( -0.595 3.931 0.000) 3.975 8.249 ( -0.582 5.511 0.000) 5.541 ======================= Grid point 362 (112/126) ======================= q-point: (-0.73 -0.27 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 2.211 0.252 -0.000) 2.225 1.121 ( 1.491 -0.700 -0.000) 1.647 1.133 ( -2.328 -2.892 -0.000) 3.713 1.160 ( -0.135 -0.902 -0.000) 0.912 1.570 ( -0.574 2.660 0.000) 2.721 2.025 ( -13.373 -9.247 0.000) 16.259 3.401 ( -6.530 6.874 0.000) 9.481 3.449 ( 14.054 -13.856 -0.000) 19.736 3.897 ( 4.568 0.400 -0.000) 4.586 4.585 ( -1.267 -0.881 0.000) 1.543 7.394 ( -1.665 2.828 0.000) 3.282 8.330 ( -2.578 4.867 0.000) 5.508 ======================= Grid point 398 (113/126) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-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| 0.607 ( -0.000 -0.000 -9.966) 9.966 0.607 ( -0.000 -0.000 -9.966) 9.966 1.091 ( 0.000 0.000 1.092) 1.092 1.091 ( 0.000 0.000 1.092) 1.092 1.473 ( -0.000 -0.000 -17.545) 17.545 1.919 ( -0.000 -0.000 -0.022) 0.022 1.919 ( -0.000 -0.000 -0.022) 0.022 3.878 ( 0.000 0.000 3.624) 3.624 3.878 ( 0.000 0.000 3.624) 3.624 4.542 ( 0.000 0.000 2.790) 2.790 7.677 ( 0.000 0.000 6.770) 6.770 8.556 ( -0.000 -0.000 -5.899) 5.899 ======================= Grid point 409 (114/126) ======================= q-point: (-0.49 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( -0.000 -1.507 -4.867) 5.094 0.924 ( -0.000 -5.360 -9.192) 10.640 1.075 ( 0.000 -0.803 1.689) 1.870 1.178 ( 0.000 -4.891 3.567) 6.053 1.568 ( -0.000 1.504 -4.911) 5.136 2.313 ( -0.000 -16.146 -0.336) 16.150 2.482 ( -0.000 -18.181 1.148) 18.217 3.707 ( 0.000 4.219 2.600) 4.956 3.777 ( 0.000 2.207 2.019) 2.991 4.573 ( -0.000 -2.235 0.207) 2.245 7.522 ( 0.000 2.594 3.526) 4.377 8.483 ( -0.000 6.594 -5.053) 8.307 ======================= Grid point 410 (115/126) ======================= q-point: (-0.49 -0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( 0.935 -0.935 -7.719) 7.832 0.861 ( 3.416 -3.416 -7.190) 8.663 1.075 ( 0.923 -0.923 2.214) 2.570 1.111 ( 2.316 -2.316 3.121) 4.524 1.621 ( -1.439 1.439 -6.724) 7.025 1.939 ( 0.497 -0.497 -0.028) 0.704 2.403 ( 17.551 -17.551 0.283) 24.823 3.727 ( -3.974 3.974 2.075) 5.990 3.837 ( 0.902 -0.902 2.481) 2.790 4.542 ( 1.178 -1.178 0.563) 1.759 7.549 ( -1.288 1.288 3.812) 4.225 8.558 ( -3.809 3.809 -4.533) 7.041 ======================= Grid point 422 (116/126) ======================= q-point: (-0.68 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 0.000 0.407 0.000) 0.407 1.104 ( -0.000 -0.919 -0.000) 0.919 1.161 ( 0.000 1.559 0.000) 1.559 1.295 ( -0.000 -4.038 -0.000) 4.038 1.586 ( -0.000 -0.399 -0.000) 0.399 3.017 ( -0.000 -15.854 -0.000) 15.854 3.144 ( -0.000 -13.437 -0.000) 13.437 3.552 ( 0.000 1.031 0.000) 1.031 3.608 ( 0.000 5.631 0.000) 5.631 4.655 ( -0.000 -1.383 -0.000) 1.383 7.354 ( 0.000 4.111 0.000) 4.111 8.255 ( 0.000 5.920 0.000) 5.920 ======================= Grid point 424 (117/126) ======================= q-point: (-0.68 -0.32 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 1.635 0.001 -0.000) 1.635 1.093 ( 1.096 -1.023 -0.000) 1.499 1.164 ( -0.213 -1.144 -0.000) 1.164 1.170 ( -1.209 -5.628 -0.000) 5.756 1.578 ( -0.293 0.981 0.000) 1.024 2.356 ( -17.761 -15.177 0.000) 23.362 3.131 ( 16.547 -16.063 -0.000) 23.061 3.520 ( -5.230 4.875 0.000) 7.150 3.787 ( 5.642 2.099 -0.000) 6.020 4.609 ( -0.901 -1.773 -0.000) 1.989 7.421 ( -0.896 3.188 0.000) 3.312 8.373 ( -1.527 6.319 0.000) 6.501 ======================= Grid point 426 (118/126) ======================= q-point: ( 0.32 0.68 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 1.365 -1.365 -0.000) 1.931 1.078 ( 2.180 -2.180 -0.000) 3.083 1.100 ( 1.368 -1.368 -0.000) 1.934 1.135 ( 1.148 -1.148 -0.000) 1.624 1.621 ( -1.346 1.346 0.000) 1.903 1.929 ( -1.165 1.165 0.000) 1.647 3.134 ( 16.569 -16.569 -0.000) 23.433 3.523 ( -5.115 5.115 0.000) 7.234 3.878 ( 2.152 -2.152 -0.000) 3.043 4.574 ( 0.282 -0.282 -0.000) 0.399 7.445 ( -2.047 2.047 0.000) 2.895 8.427 ( -4.348 4.348 0.000) 6.149 ======================= Grid point 473 (119/126) ======================= q-point: (-0.45 -0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( -0.000 -1.293 -6.769) 6.892 0.819 ( -0.000 -4.264 -8.070) 9.127 1.060 ( 0.000 -0.548 2.435) 2.496 1.090 ( 0.000 -3.307 2.949) 4.431 1.629 ( -0.000 4.455 -6.990) 8.289 2.032 ( -0.000 -10.182 -0.266) 10.186 2.126 ( -0.000 -15.387 -0.431) 15.393 3.786 ( 0.000 3.119 2.412) 3.943 3.810 ( 0.000 1.038 2.266) 2.492 4.529 ( 0.000 -1.732 0.672) 1.858 7.562 ( 0.000 1.323 3.917) 4.134 8.599 ( -0.000 4.232 -4.078) 5.877 ======================= Grid point 486 (120/126) ======================= q-point: (-0.64 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( -0.000 -0.172 -0.000) 0.172 1.081 ( -0.000 -1.248 -0.000) 1.248 1.166 ( -0.000 -1.138 -0.000) 1.138 1.183 ( -0.000 -6.543 -0.000) 6.543 1.581 ( 0.000 0.311 0.000) 0.311 2.670 ( -0.000 -17.462 -0.000) 17.462 2.833 ( -0.000 -16.492 -0.000) 16.492 3.599 ( 0.000 3.399 0.000) 3.399 3.701 ( 0.000 3.535 0.000) 3.535 4.619 ( -0.000 -2.075 -0.000) 2.075 7.431 ( 0.000 3.311 0.000) 3.311 8.389 ( 0.000 6.866 0.000) 6.866 ======================= Grid point 488 (121/126) ======================= q-point: (-0.64 -0.36 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 1.676 -0.456 -0.000) 1.737 1.047 ( 0.915 -5.937 -0.000) 6.007 1.069 ( 1.372 -1.261 -0.000) 1.863 1.120 ( 0.364 -2.792 -0.000) 2.815 1.619 ( 0.724 2.959 0.000) 3.046 2.076 ( -11.796 -11.204 0.000) 16.268 2.775 ( 17.743 -18.111 -0.000) 25.354 3.619 ( -4.269 4.638 0.000) 6.304 3.816 ( 3.576 0.650 -0.000) 3.634 4.571 ( 0.023 -1.836 -0.000) 1.836 7.478 ( -1.086 2.261 0.000) 2.508 8.501 ( -2.610 5.759 0.000) 6.323 ======================= Grid point 538 (122/126) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( -0.000 -0.000 -7.699) 7.699 0.771 ( -0.000 -0.000 -7.699) 7.699 1.054 ( 0.000 0.000 2.789) 2.789 1.054 ( 0.000 0.000 2.789) 2.789 1.714 ( -0.000 -0.000 -8.838) 8.838 1.922 ( -0.000 -0.000 -0.220) 0.220 1.922 ( -0.000 -0.000 -0.220) 0.220 3.821 ( 0.000 0.000 2.355) 2.355 3.821 ( 0.000 0.000 2.355) 2.355 4.510 ( 0.000 0.000 0.864) 0.864 7.576 ( 0.000 0.000 4.024) 4.024 8.644 ( -0.000 -0.000 -3.506) 3.506 ======================= Grid point 553 (123/126) ======================= q-point: (-0.59 -0.41 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( -0.000 -0.406 -0.000) 0.406 1.038 ( -0.000 -7.078 -0.000) 7.078 1.054 ( -0.000 -1.378 -0.000) 1.378 1.117 ( -0.000 -3.363 -0.000) 3.363 1.610 ( 0.000 2.594 0.000) 2.594 2.316 ( -0.000 -16.169 -0.000) 16.169 2.476 ( -0.000 -17.583 -0.000) 17.583 3.682 ( 0.000 4.339 0.000) 4.339 3.758 ( 0.000 2.062 0.000) 2.062 4.571 ( -0.000 -2.454 -0.000) 2.454 7.489 ( 0.000 2.330 0.000) 2.330 8.528 ( 0.000 6.302 0.000) 6.302 ======================= Grid point 555 (124/126) ======================= q-point: ( 0.41 0.59 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 0.849 -0.849 -0.000) 1.201 0.944 ( 3.562 -3.562 -0.000) 5.037 1.043 ( 1.235 -1.235 -0.000) 1.746 1.066 ( 1.958 -1.958 -0.000) 2.769 1.681 ( -1.944 1.944 0.000) 2.750 1.940 ( 0.434 -0.434 -0.000) 0.614 2.404 ( 17.167 -17.167 -0.000) 24.278 3.708 ( -3.820 3.820 0.000) 5.403 3.813 ( 0.858 -0.858 -0.000) 1.214 4.538 ( 1.254 -1.254 -0.000) 1.774 7.514 ( -1.183 1.183 0.000) 1.673 8.599 ( -3.494 3.494 0.000) 4.942 ======================= Grid point 619 (125/126) ======================= q-point: (-0.55 -0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 6.53e-05 6.53e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( -0.000 -0.307 -0.000) 0.307 0.909 ( -0.000 -4.853 -0.000) 4.853 1.027 ( -0.000 -1.094 -0.000) 1.094 1.047 ( -0.000 -2.891 -0.000) 2.891 1.690 ( 0.000 5.171 0.000) 5.171 2.035 ( -0.000 -10.209 -0.000) 10.209 2.134 ( -0.000 -14.834 -0.000) 14.834 3.764 ( 0.000 3.160 0.000) 3.160 3.789 ( 0.000 0.956 0.000) 0.956 4.524 ( -0.000 -1.871 -0.000) 1.871 7.526 ( 0.000 1.213 0.000) 1.213 8.636 ( 0.000 3.839 0.000) 3.839 ======================= Grid point 686 (126/126) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-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| 0.856 ( -0.000 -0.000 -0.000) 0.000 0.856 ( -0.000 -0.000 -0.000) 0.000 1.014 ( -0.000 -0.000 -0.000) 0.000 1.014 ( -0.000 -0.000 -0.000) 0.000 1.794 ( -0.000 -0.000 -0.000) 0.000 1.924 ( -0.000 -0.000 -0.000) 0.000 1.924 ( -0.000 -0.000 -0.000) 0.000 3.799 ( -0.000 -0.000 -0.000) 0.000 3.799 ( -0.000 -0.000 -0.000) 0.000 4.503 ( -0.000 -0.000 -0.000) 0.000 7.539 ( -0.000 -0.000 -0.000) 0.000 8.677 ( -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 3/14520 10.0 32.355 32.355 50.240 0.000 0.000 0.000 3/14520 20.0 9.395 9.395 19.334 0.000 0.000 0.000 3/14520 30.0 5.304 5.304 11.329 0.000 0.000 0.000 3/14520 40.0 3.729 3.729 7.898 0.000 0.000 0.000 3/14520 50.0 2.902 2.902 6.062 0.000 0.000 0.000 3/14520 60.0 2.388 2.388 4.934 0.000 0.000 0.000 3/14520 70.0 2.036 2.036 4.172 0.000 0.000 0.000 3/14520 80.0 1.777 1.777 3.624 0.000 0.000 0.000 3/14520 90.0 1.579 1.579 3.209 0.000 0.000 0.000 3/14520 100.0 1.421 1.421 2.884 0.000 0.000 0.000 3/14520 110.0 1.293 1.293 2.622 0.000 0.000 0.000 3/14520 120.0 1.186 1.186 2.405 0.000 0.000 0.000 3/14520 130.0 1.096 1.096 2.222 0.000 0.000 0.000 3/14520 140.0 1.019 1.019 2.066 0.000 0.000 0.000 3/14520 150.0 0.952 0.952 1.931 0.000 0.000 0.000 3/14520 160.0 0.894 0.894 1.812 0.000 0.000 0.000 3/14520 170.0 0.842 0.842 1.708 0.000 0.000 0.000 3/14520 180.0 0.796 0.796 1.615 0.000 0.000 0.000 3/14520 190.0 0.754 0.754 1.532 0.000 0.000 0.000 3/14520 200.0 0.717 0.717 1.457 0.000 0.000 0.000 3/14520 210.0 0.684 0.684 1.389 0.000 0.000 0.000 3/14520 220.0 0.653 0.653 1.327 0.000 0.000 0.000 3/14520 230.0 0.625 0.625 1.271 0.000 0.000 0.000 3/14520 240.0 0.599 0.599 1.219 0.000 0.000 0.000 3/14520 250.0 0.575 0.575 1.171 0.000 0.000 0.000 3/14520 260.0 0.554 0.554 1.127 0.000 0.000 0.000 3/14520 270.0 0.533 0.533 1.086 0.000 0.000 0.000 3/14520 280.0 0.514 0.514 1.048 0.000 0.000 0.000 3/14520 290.0 0.497 0.497 1.012 0.000 0.000 0.000 3/14520 300.0 0.481 0.481 0.979 0.000 0.000 0.000 3/14520 310.0 0.465 0.465 0.948 0.000 0.000 0.000 3/14520 320.0 0.451 0.451 0.919 0.000 0.000 0.000 3/14520 330.0 0.437 0.437 0.891 0.000 0.000 0.000 3/14520 340.0 0.424 0.424 0.866 0.000 0.000 0.000 3/14520 350.0 0.412 0.412 0.841 0.000 0.000 0.000 3/14520 360.0 0.401 0.401 0.818 0.000 0.000 0.000 3/14520 370.0 0.390 0.390 0.796 0.000 0.000 0.000 3/14520 380.0 0.380 0.380 0.776 0.000 0.000 0.000 3/14520 390.0 0.370 0.370 0.756 0.000 0.000 0.000 3/14520 400.0 0.361 0.361 0.737 0.000 0.000 0.000 3/14520 410.0 0.353 0.353 0.720 0.000 0.000 0.000 3/14520 420.0 0.344 0.344 0.703 0.000 0.000 0.000 3/14520 430.0 0.336 0.336 0.686 0.000 0.000 0.000 3/14520 440.0 0.329 0.329 0.671 0.000 0.000 0.000 3/14520 450.0 0.321 0.321 0.656 0.000 0.000 0.000 3/14520 460.0 0.314 0.314 0.642 0.000 0.000 0.000 3/14520 470.0 0.308 0.308 0.629 0.000 0.000 0.000 3/14520 480.0 0.301 0.301 0.616 0.000 0.000 0.000 3/14520 490.0 0.295 0.295 0.603 0.000 0.000 0.000 3/14520 500.0 0.289 0.289 0.591 0.000 0.000 0.000 3/14520 510.0 0.284 0.284 0.580 0.000 0.000 0.000 3/14520 520.0 0.278 0.278 0.569 0.000 0.000 0.000 3/14520 530.0 0.273 0.273 0.558 0.000 0.000 0.000 3/14520 540.0 0.268 0.268 0.548 0.000 0.000 0.000 3/14520 550.0 0.263 0.263 0.538 0.000 0.000 0.000 3/14520 560.0 0.259 0.259 0.528 0.000 0.000 0.000 3/14520 570.0 0.254 0.254 0.519 0.000 0.000 0.000 3/14520 580.0 0.250 0.250 0.510 0.000 0.000 0.000 3/14520 590.0 0.246 0.246 0.502 0.000 0.000 0.000 3/14520 600.0 0.241 0.241 0.494 0.000 0.000 0.000 3/14520 610.0 0.237 0.237 0.486 0.000 0.000 0.000 3/14520 620.0 0.234 0.234 0.478 0.000 0.000 0.000 3/14520 630.0 0.230 0.230 0.470 0.000 0.000 0.000 3/14520 640.0 0.226 0.226 0.463 0.000 0.000 0.000 3/14520 650.0 0.223 0.223 0.456 0.000 0.000 0.000 3/14520 660.0 0.220 0.220 0.449 0.000 0.000 0.000 3/14520 670.0 0.216 0.216 0.442 0.000 0.000 0.000 3/14520 680.0 0.213 0.213 0.436 0.000 0.000 0.000 3/14520 690.0 0.210 0.210 0.430 0.000 0.000 0.000 3/14520 700.0 0.207 0.207 0.423 0.000 0.000 0.000 3/14520 710.0 0.204 0.204 0.418 0.000 0.000 0.000 3/14520 720.0 0.201 0.201 0.412 0.000 0.000 0.000 3/14520 730.0 0.199 0.199 0.406 0.000 0.000 0.000 3/14520 740.0 0.196 0.196 0.401 0.000 0.000 0.000 3/14520 750.0 0.193 0.193 0.395 0.000 0.000 0.000 3/14520 760.0 0.191 0.191 0.390 0.000 0.000 0.000 3/14520 770.0 0.188 0.188 0.385 0.000 0.000 0.000 3/14520 780.0 0.186 0.186 0.380 0.000 0.000 0.000 3/14520 790.0 0.184 0.184 0.376 0.000 0.000 0.000 3/14520 800.0 0.181 0.181 0.371 0.000 0.000 0.000 3/14520 810.0 0.179 0.179 0.366 0.000 0.000 0.000 3/14520 820.0 0.177 0.177 0.362 0.000 0.000 0.000 3/14520 830.0 0.175 0.175 0.358 0.000 0.000 0.000 3/14520 840.0 0.173 0.173 0.353 0.000 0.000 0.000 3/14520 850.0 0.171 0.171 0.349 0.000 0.000 0.000 3/14520 860.0 0.169 0.169 0.345 0.000 0.000 0.000 3/14520 870.0 0.167 0.167 0.341 0.000 0.000 0.000 3/14520 880.0 0.165 0.165 0.337 0.000 0.000 0.000 3/14520 890.0 0.163 0.163 0.334 0.000 0.000 0.000 3/14520 900.0 0.161 0.161 0.330 0.000 0.000 0.000 3/14520 910.0 0.159 0.159 0.326 0.000 0.000 0.000 3/14520 920.0 0.158 0.158 0.323 0.000 0.000 0.000 3/14520 930.0 0.156 0.156 0.319 0.000 0.000 0.000 3/14520 940.0 0.154 0.154 0.316 0.000 0.000 0.000 3/14520 950.0 0.153 0.153 0.313 0.000 0.000 0.000 3/14520 960.0 0.151 0.151 0.309 0.000 0.000 0.000 3/14520 970.0 0.150 0.150 0.306 0.000 0.000 0.000 3/14520 980.0 0.148 0.148 0.303 0.000 0.000 0.000 3/14520 990.0 0.147 0.147 0.300 0.000 0.000 0.000 3/14520 1000.0 0.145 0.145 0.297 0.000 0.000 0.000 3/14520 Thermal conductivity related properties were written into "kappa-m111110.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:13:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|