----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:24:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.232083115000000 -3.897315685000001 0.000000000000000 b 5.232083115000000 3.897315685000001 0.000000000000000 c 0.000000000000000 0.000000000000000 6.497891300000000 Atomic positions (fractional): *1 K 0.83840686595832 0.50330698683887 0.25000000000000 39.098 2 K 0.50330698683887 0.83840686595832 0.75000000000000 39.098 3 K 0.49669301316113 0.16159313404168 0.25000000000000 39.098 4 K 0.16159313404168 0.49669301316113 0.75000000000000 39.098 *5 Sb 0.73242665954585 0.26757334045415 0.75000000000000 121.760 6 Sb 0.26757334045415 0.73242665954585 0.25000000000000 121.760 *7 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 8 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.464166230000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.794631370000002 0.000000000000000 c 0.000000000000000 0.000000000000000 6.497891300000000 Atomic positions (fractional): *1 K 0.67085692639860 0.83245006044027 0.25000000000000 39.098 > 1 2 K 0.67085692639860 0.16754993955973 0.75000000000000 39.098 > 2 3 K 0.32914307360140 0.83245006044027 0.25000000000000 39.098 > 3 4 K 0.32914307360140 0.16754993955973 0.75000000000000 39.098 > 4 5 K 0.17085692639860 0.33245006044027 0.25000000000000 39.098 > 1 6 K 0.17085692639860 0.66754993955973 0.75000000000000 39.098 > 2 7 K 0.82914307360140 0.33245006044027 0.25000000000000 39.098 > 3 8 K 0.82914307360140 0.66754993955973 0.75000000000000 39.098 > 4 *9 Sb 0.50000000000000 0.76757334045415 0.75000000000000 121.760 > 5 10 Sb 0.50000000000000 0.23242665954585 0.25000000000000 121.760 > 6 11 Sb 0.00000000000000 0.26757334045415 0.75000000000000 121.760 > 5 12 Sb 0.00000000000000 0.73242665954585 0.25000000000000 121.760 > 6 *13 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 7 14 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 8 15 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 7 16 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 20.928332460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.589262740000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.995782600000000 Atomic positions (fractional): *1 K 0.33542846319930 0.41622503022014 0.12500000000000 39.098 > 1 2 K 0.83542846319930 0.41622503022014 0.12500000000000 39.098 > 1 3 K 0.33542846319930 0.91622503022014 0.12500000000000 39.098 > 1 4 K 0.83542846319930 0.91622503022014 0.12500000000000 39.098 > 1 5 K 0.33542846319930 0.41622503022014 0.62500000000000 39.098 > 1 6 K 0.83542846319930 0.41622503022014 0.62500000000000 39.098 > 1 7 K 0.33542846319930 0.91622503022014 0.62500000000000 39.098 > 1 8 K 0.83542846319930 0.91622503022014 0.62500000000000 39.098 > 1 9 K 0.33542846319930 0.08377496977986 0.37500000000000 39.098 > 2 10 K 0.83542846319930 0.08377496977986 0.37500000000000 39.098 > 2 11 K 0.33542846319930 0.58377496977986 0.37500000000000 39.098 > 2 12 K 0.83542846319930 0.58377496977986 0.37500000000000 39.098 > 2 13 K 0.33542846319930 0.08377496977986 0.87500000000000 39.098 > 2 14 K 0.83542846319930 0.08377496977986 0.87500000000000 39.098 > 2 15 K 0.33542846319930 0.58377496977986 0.87500000000000 39.098 > 2 16 K 0.83542846319930 0.58377496977986 0.87500000000000 39.098 > 2 17 K 0.16457153680070 0.41622503022014 0.12500000000000 39.098 > 3 18 K 0.66457153680070 0.41622503022014 0.12500000000000 39.098 > 3 19 K 0.16457153680070 0.91622503022014 0.12500000000000 39.098 > 3 20 K 0.66457153680070 0.91622503022014 0.12500000000000 39.098 > 3 21 K 0.16457153680070 0.41622503022014 0.62500000000000 39.098 > 3 22 K 0.66457153680070 0.41622503022014 0.62500000000000 39.098 > 3 23 K 0.16457153680070 0.91622503022014 0.62500000000000 39.098 > 3 24 K 0.66457153680070 0.91622503022014 0.62500000000000 39.098 > 3 25 K 0.16457153680070 0.08377496977986 0.37500000000000 39.098 > 4 26 K 0.66457153680070 0.08377496977986 0.37500000000000 39.098 > 4 27 K 0.16457153680070 0.58377496977986 0.37500000000000 39.098 > 4 28 K 0.66457153680070 0.58377496977986 0.37500000000000 39.098 > 4 29 K 0.16457153680070 0.08377496977986 0.87500000000000 39.098 > 4 30 K 0.66457153680070 0.08377496977986 0.87500000000000 39.098 > 4 31 K 0.16457153680070 0.58377496977986 0.87500000000000 39.098 > 4 32 K 0.66457153680070 0.58377496977986 0.87500000000000 39.098 > 4 33 K 0.08542846319930 0.16622503022014 0.12500000000000 39.098 > 1 34 K 0.58542846319930 0.16622503022014 0.12500000000000 39.098 > 1 35 K 0.08542846319930 0.66622503022014 0.12500000000000 39.098 > 1 36 K 0.58542846319930 0.66622503022014 0.12500000000000 39.098 > 1 37 K 0.08542846319930 0.16622503022014 0.62500000000000 39.098 > 1 38 K 0.58542846319930 0.16622503022014 0.62500000000000 39.098 > 1 39 K 0.08542846319930 0.66622503022014 0.62500000000000 39.098 > 1 40 K 0.58542846319930 0.66622503022014 0.62500000000000 39.098 > 1 41 K 0.08542846319930 0.33377496977986 0.37500000000000 39.098 > 2 42 K 0.58542846319930 0.33377496977986 0.37500000000000 39.098 > 2 43 K 0.08542846319930 0.83377496977986 0.37500000000000 39.098 > 2 44 K 0.58542846319930 0.83377496977986 0.37500000000000 39.098 > 2 45 K 0.08542846319930 0.33377496977986 0.87500000000000 39.098 > 2 46 K 0.58542846319930 0.33377496977986 0.87500000000000 39.098 > 2 47 K 0.08542846319930 0.83377496977986 0.87500000000000 39.098 > 2 48 K 0.58542846319930 0.83377496977986 0.87500000000000 39.098 > 2 49 K 0.41457153680070 0.16622503022014 0.12500000000000 39.098 > 3 50 K 0.91457153680070 0.16622503022014 0.12500000000000 39.098 > 3 51 K 0.41457153680070 0.66622503022014 0.12500000000000 39.098 > 3 52 K 0.91457153680070 0.66622503022014 0.12500000000000 39.098 > 3 53 K 0.41457153680070 0.16622503022014 0.62500000000000 39.098 > 3 54 K 0.91457153680070 0.16622503022014 0.62500000000000 39.098 > 3 55 K 0.41457153680070 0.66622503022014 0.62500000000000 39.098 > 3 56 K 0.91457153680070 0.66622503022014 0.62500000000000 39.098 > 3 57 K 0.41457153680070 0.33377496977986 0.37500000000000 39.098 > 4 58 K 0.91457153680070 0.33377496977986 0.37500000000000 39.098 > 4 59 K 0.41457153680070 0.83377496977986 0.37500000000000 39.098 > 4 60 K 0.91457153680070 0.83377496977986 0.37500000000000 39.098 > 4 61 K 0.41457153680070 0.33377496977986 0.87500000000000 39.098 > 4 62 K 0.91457153680070 0.33377496977986 0.87500000000000 39.098 > 4 63 K 0.41457153680070 0.83377496977986 0.87500000000000 39.098 > 4 64 K 0.91457153680070 0.83377496977986 0.87500000000000 39.098 > 4 *65 Sb 0.25000000000000 0.38378667022707 0.37500000000000 121.760 > 5 66 Sb 0.75000000000000 0.38378667022707 0.37500000000000 121.760 > 5 67 Sb 0.25000000000000 0.88378667022707 0.37500000000000 121.760 > 5 68 Sb 0.75000000000000 0.88378667022707 0.37500000000000 121.760 > 5 69 Sb 0.25000000000000 0.38378667022707 0.87500000000000 121.760 > 5 70 Sb 0.75000000000000 0.38378667022707 0.87500000000000 121.760 > 5 71 Sb 0.25000000000000 0.88378667022707 0.87500000000000 121.760 > 5 72 Sb 0.75000000000000 0.88378667022707 0.87500000000000 121.760 > 5 73 Sb 0.25000000000000 0.11621332977293 0.12500000000000 121.760 > 6 74 Sb 0.75000000000000 0.11621332977293 0.12500000000000 121.760 > 6 75 Sb 0.25000000000000 0.61621332977293 0.12500000000000 121.760 > 6 76 Sb 0.75000000000000 0.61621332977293 0.12500000000000 121.760 > 6 77 Sb 0.25000000000000 0.11621332977293 0.62500000000000 121.760 > 6 78 Sb 0.75000000000000 0.11621332977293 0.62500000000000 121.760 > 6 79 Sb 0.25000000000000 0.61621332977293 0.62500000000000 121.760 > 6 80 Sb 0.75000000000000 0.61621332977293 0.62500000000000 121.760 > 6 81 Sb 0.00000000000000 0.13378667022707 0.37500000000000 121.760 > 5 82 Sb 0.50000000000000 0.13378667022707 0.37500000000000 121.760 > 5 83 Sb 0.00000000000000 0.63378667022707 0.37500000000000 121.760 > 5 84 Sb 0.50000000000000 0.63378667022707 0.37500000000000 121.760 > 5 85 Sb 0.00000000000000 0.13378667022707 0.87500000000000 121.760 > 5 86 Sb 0.50000000000000 0.13378667022707 0.87500000000000 121.760 > 5 87 Sb 0.00000000000000 0.63378667022707 0.87500000000000 121.760 > 5 88 Sb 0.50000000000000 0.63378667022707 0.87500000000000 121.760 > 5 89 Sb 0.00000000000000 0.36621332977293 0.12500000000000 121.760 > 6 90 Sb 0.50000000000000 0.36621332977293 0.12500000000000 121.760 > 6 91 Sb 0.00000000000000 0.86621332977293 0.12500000000000 121.760 > 6 92 Sb 0.50000000000000 0.86621332977293 0.12500000000000 121.760 > 6 93 Sb 0.00000000000000 0.36621332977293 0.62500000000000 121.760 > 6 94 Sb 0.50000000000000 0.36621332977293 0.62500000000000 121.760 > 6 95 Sb 0.00000000000000 0.86621332977293 0.62500000000000 121.760 > 6 96 Sb 0.50000000000000 0.86621332977293 0.62500000000000 121.760 > 6 *97 Au 0.00000000000000 0.00000000000000 0.25000000000000 196.967 > 7 98 Au 0.50000000000000 0.00000000000000 0.25000000000000 196.967 > 7 99 Au 0.00000000000000 0.50000000000000 0.25000000000000 196.967 > 7 100 Au 0.50000000000000 0.50000000000000 0.25000000000000 196.967 > 7 101 Au 0.00000000000000 0.00000000000000 0.75000000000000 196.967 > 7 102 Au 0.50000000000000 0.00000000000000 0.75000000000000 196.967 > 7 103 Au 0.00000000000000 0.50000000000000 0.75000000000000 196.967 > 7 104 Au 0.50000000000000 0.50000000000000 0.75000000000000 196.967 > 7 105 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 8 106 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 8 107 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 8 108 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 8 109 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 8 110 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 > 8 111 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 8 112 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 8 113 Au 0.25000000000000 0.25000000000000 0.25000000000000 196.967 > 7 114 Au 0.75000000000000 0.25000000000000 0.25000000000000 196.967 > 7 115 Au 0.25000000000000 0.75000000000000 0.25000000000000 196.967 > 7 116 Au 0.75000000000000 0.75000000000000 0.25000000000000 196.967 > 7 117 Au 0.25000000000000 0.25000000000000 0.75000000000000 196.967 > 7 118 Au 0.75000000000000 0.25000000000000 0.75000000000000 196.967 > 7 119 Au 0.25000000000000 0.75000000000000 0.75000000000000 196.967 > 7 120 Au 0.75000000000000 0.75000000000000 0.75000000000000 196.967 > 7 121 Au 0.25000000000000 0.25000000000000 0.00000000000000 196.967 > 8 122 Au 0.75000000000000 0.25000000000000 0.00000000000000 196.967 > 8 123 Au 0.25000000000000 0.75000000000000 0.00000000000000 196.967 > 8 124 Au 0.75000000000000 0.75000000000000 0.00000000000000 196.967 > 8 125 Au 0.25000000000000 0.25000000000000 0.50000000000000 196.967 > 8 126 Au 0.75000000000000 0.25000000000000 0.50000000000000 196.967 > 8 127 Au 0.25000000000000 0.75000000000000 0.50000000000000 196.967 > 8 128 Au 0.75000000000000 0.75000000000000 0.50000000000000 196.967 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7436279 0.0000000 0.0000000 0.0000000 9.4644006 0.0000000 0.0000000 0.0000000 10.9125480 -------------------------- Born effective charges -------------------------- 1 K 1.1758723 0.0668887 0.0000000 0.2982402 1.1841368 0.0000000 0.0000000 0.0000000 1.1530989 2 K 1.1758723 -0.0668887 0.0000000 -0.2982402 1.1841368 0.0000000 0.0000000 0.0000000 1.1530989 3 K 1.1758723 -0.0668887 0.0000000 -0.2982402 1.1841368 0.0000000 0.0000000 0.0000000 1.1530989 4 K 1.1758723 0.0668887 0.0000000 0.2982402 1.1841368 0.0000000 0.0000000 0.0000000 1.1530989 5 Sb -1.3810326 0.0000000 0.0000000 0.0000000 -3.0286231 0.0000000 0.0000000 0.0000000 -2.6701364 6 Sb -1.3810326 0.0000000 0.0000000 0.0000000 -3.0286231 0.0000000 0.0000000 0.0000000 -2.6701364 7 Au -0.9707119 0.0000000 0.0000000 0.0000000 0.6603494 0.7896817 0.0000000 2.1127840 0.3639387 8 Au -0.9707119 0.0000000 0.0000000 0.0000000 0.6603494 -0.7896817 0.0000000 -2.1127840 0.3639387 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 697 Number of blocks in projector: 697 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 146 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 78 Use standard eigh solver. Tree of FC basis block matrices: - (697, 684), data: False |-- (78, 78), data: True |-- (110, 108), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (146, 144), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 160 - Time: 0.691 Solver_block: 160 / 160 - Time: 0.450 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.155 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 697 Number of blocks in projector: 697 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 146 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 78 Use standard eigh solver. Tree of FC basis block matrices: - (697, 684), data: False |-- (78, 78), data: True |-- (110, 108), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (146, 144), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:24:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:24:58]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.232083115000000 -3.897315685000001 0.000000000000000 b 5.232083115000000 3.897315685000001 0.000000000000000 c 0.000000000000000 0.000000000000000 6.497891300000000 Atomic positions (fractional): 1 K 0.83840686595832 0.50330698683887 0.25000000000000 39.098 2 K 0.50330698683887 0.83840686595832 0.75000000000000 39.098 3 K 0.49669301316113 0.16159313404168 0.25000000000000 39.098 4 K 0.16159313404168 0.49669301316113 0.75000000000000 39.098 5 Sb 0.73242665954585 0.26757334045415 0.75000000000000 121.760 6 Sb 0.26757334045415 0.73242665954585 0.25000000000000 121.760 7 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 8 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.928332460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.589262740000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.995782600000000 Atomic positions (fractional): 1 K 0.33542846319930 0.41622503022014 0.12500000000000 39.098 > 1 2 K 0.83542846319930 0.41622503022014 0.12500000000000 39.098 > 1 3 K 0.33542846319930 0.91622503022014 0.12500000000000 39.098 > 1 4 K 0.83542846319930 0.91622503022014 0.12500000000000 39.098 > 1 5 K 0.33542846319930 0.41622503022014 0.62500000000000 39.098 > 1 6 K 0.83542846319930 0.41622503022014 0.62500000000000 39.098 > 1 7 K 0.33542846319930 0.91622503022014 0.62500000000000 39.098 > 1 8 K 0.83542846319930 0.91622503022014 0.62500000000000 39.098 > 1 9 K 0.33542846319930 0.08377496977986 0.37500000000000 39.098 > 9 10 K 0.83542846319930 0.08377496977986 0.37500000000000 39.098 > 9 11 K 0.33542846319930 0.58377496977986 0.37500000000000 39.098 > 9 12 K 0.83542846319930 0.58377496977986 0.37500000000000 39.098 > 9 13 K 0.33542846319930 0.08377496977986 0.87500000000000 39.098 > 9 14 K 0.83542846319930 0.08377496977986 0.87500000000000 39.098 > 9 15 K 0.33542846319930 0.58377496977986 0.87500000000000 39.098 > 9 16 K 0.83542846319930 0.58377496977986 0.87500000000000 39.098 > 9 17 K 0.16457153680070 0.41622503022014 0.12500000000000 39.098 > 17 18 K 0.66457153680070 0.41622503022014 0.12500000000000 39.098 > 17 19 K 0.16457153680070 0.91622503022014 0.12500000000000 39.098 > 17 20 K 0.66457153680070 0.91622503022014 0.12500000000000 39.098 > 17 21 K 0.16457153680070 0.41622503022014 0.62500000000000 39.098 > 17 22 K 0.66457153680070 0.41622503022014 0.62500000000000 39.098 > 17 23 K 0.16457153680070 0.91622503022014 0.62500000000000 39.098 > 17 24 K 0.66457153680070 0.91622503022014 0.62500000000000 39.098 > 17 25 K 0.16457153680070 0.08377496977986 0.37500000000000 39.098 > 25 26 K 0.66457153680070 0.08377496977986 0.37500000000000 39.098 > 25 27 K 0.16457153680070 0.58377496977986 0.37500000000000 39.098 > 25 28 K 0.66457153680070 0.58377496977986 0.37500000000000 39.098 > 25 29 K 0.16457153680070 0.08377496977986 0.87500000000000 39.098 > 25 30 K 0.66457153680070 0.08377496977986 0.87500000000000 39.098 > 25 31 K 0.16457153680070 0.58377496977986 0.87500000000000 39.098 > 25 32 K 0.66457153680070 0.58377496977986 0.87500000000000 39.098 > 25 33 K 0.08542846319930 0.16622503022014 0.12500000000000 39.098 > 1 34 K 0.58542846319930 0.16622503022014 0.12500000000000 39.098 > 1 35 K 0.08542846319930 0.66622503022014 0.12500000000000 39.098 > 1 36 K 0.58542846319930 0.66622503022014 0.12500000000000 39.098 > 1 37 K 0.08542846319930 0.16622503022014 0.62500000000000 39.098 > 1 38 K 0.58542846319930 0.16622503022014 0.62500000000000 39.098 > 1 39 K 0.08542846319930 0.66622503022014 0.62500000000000 39.098 > 1 40 K 0.58542846319930 0.66622503022014 0.62500000000000 39.098 > 1 41 K 0.08542846319930 0.33377496977986 0.37500000000000 39.098 > 9 42 K 0.58542846319930 0.33377496977986 0.37500000000000 39.098 > 9 43 K 0.08542846319930 0.83377496977986 0.37500000000000 39.098 > 9 44 K 0.58542846319930 0.83377496977986 0.37500000000000 39.098 > 9 45 K 0.08542846319930 0.33377496977986 0.87500000000000 39.098 > 9 46 K 0.58542846319930 0.33377496977986 0.87500000000000 39.098 > 9 47 K 0.08542846319930 0.83377496977986 0.87500000000000 39.098 > 9 48 K 0.58542846319930 0.83377496977986 0.87500000000000 39.098 > 9 49 K 0.41457153680070 0.16622503022014 0.12500000000000 39.098 > 17 50 K 0.91457153680070 0.16622503022014 0.12500000000000 39.098 > 17 51 K 0.41457153680070 0.66622503022014 0.12500000000000 39.098 > 17 52 K 0.91457153680070 0.66622503022014 0.12500000000000 39.098 > 17 53 K 0.41457153680070 0.16622503022014 0.62500000000000 39.098 > 17 54 K 0.91457153680070 0.16622503022014 0.62500000000000 39.098 > 17 55 K 0.41457153680070 0.66622503022014 0.62500000000000 39.098 > 17 56 K 0.91457153680070 0.66622503022014 0.62500000000000 39.098 > 17 57 K 0.41457153680070 0.33377496977986 0.37500000000000 39.098 > 25 58 K 0.91457153680070 0.33377496977986 0.37500000000000 39.098 > 25 59 K 0.41457153680070 0.83377496977986 0.37500000000000 39.098 > 25 60 K 0.91457153680070 0.83377496977986 0.37500000000000 39.098 > 25 61 K 0.41457153680070 0.33377496977986 0.87500000000000 39.098 > 25 62 K 0.91457153680070 0.33377496977986 0.87500000000000 39.098 > 25 63 K 0.41457153680070 0.83377496977986 0.87500000000000 39.098 > 25 64 K 0.91457153680070 0.83377496977986 0.87500000000000 39.098 > 25 65 Sb 0.25000000000000 0.38378667022707 0.37500000000000 121.760 > 65 66 Sb 0.75000000000000 0.38378667022707 0.37500000000000 121.760 > 65 67 Sb 0.25000000000000 0.88378667022707 0.37500000000000 121.760 > 65 68 Sb 0.75000000000000 0.88378667022707 0.37500000000000 121.760 > 65 69 Sb 0.25000000000000 0.38378667022707 0.87500000000000 121.760 > 65 70 Sb 0.75000000000000 0.38378667022707 0.87500000000000 121.760 > 65 71 Sb 0.25000000000000 0.88378667022707 0.87500000000000 121.760 > 65 72 Sb 0.75000000000000 0.88378667022707 0.87500000000000 121.760 > 65 73 Sb 0.25000000000000 0.11621332977293 0.12500000000000 121.760 > 73 74 Sb 0.75000000000000 0.11621332977293 0.12500000000000 121.760 > 73 75 Sb 0.25000000000000 0.61621332977293 0.12500000000000 121.760 > 73 76 Sb 0.75000000000000 0.61621332977293 0.12500000000000 121.760 > 73 77 Sb 0.25000000000000 0.11621332977293 0.62500000000000 121.760 > 73 78 Sb 0.75000000000000 0.11621332977293 0.62500000000000 121.760 > 73 79 Sb 0.25000000000000 0.61621332977293 0.62500000000000 121.760 > 73 80 Sb 0.75000000000000 0.61621332977293 0.62500000000000 121.760 > 73 81 Sb 0.00000000000000 0.13378667022707 0.37500000000000 121.760 > 65 82 Sb 0.50000000000000 0.13378667022707 0.37500000000000 121.760 > 65 83 Sb 0.00000000000000 0.63378667022707 0.37500000000000 121.760 > 65 84 Sb 0.50000000000000 0.63378667022707 0.37500000000000 121.760 > 65 85 Sb 0.00000000000000 0.13378667022707 0.87500000000000 121.760 > 65 86 Sb 0.50000000000000 0.13378667022707 0.87500000000000 121.760 > 65 87 Sb 0.00000000000000 0.63378667022707 0.87500000000000 121.760 > 65 88 Sb 0.50000000000000 0.63378667022707 0.87500000000000 121.760 > 65 89 Sb 0.00000000000000 0.36621332977293 0.12500000000000 121.760 > 73 90 Sb 0.50000000000000 0.36621332977293 0.12500000000000 121.760 > 73 91 Sb 0.00000000000000 0.86621332977293 0.12500000000000 121.760 > 73 92 Sb 0.50000000000000 0.86621332977293 0.12500000000000 121.760 > 73 93 Sb 0.00000000000000 0.36621332977293 0.62500000000000 121.760 > 73 94 Sb 0.50000000000000 0.36621332977293 0.62500000000000 121.760 > 73 95 Sb 0.00000000000000 0.86621332977293 0.62500000000000 121.760 > 73 96 Sb 0.50000000000000 0.86621332977293 0.62500000000000 121.760 > 73 97 Au 0.00000000000000 0.00000000000000 0.25000000000000 196.967 > 97 98 Au 0.50000000000000 0.00000000000000 0.25000000000000 196.967 > 97 99 Au 0.00000000000000 0.50000000000000 0.25000000000000 196.967 > 97 100 Au 0.50000000000000 0.50000000000000 0.25000000000000 196.967 > 97 101 Au 0.00000000000000 0.00000000000000 0.75000000000000 196.967 > 97 102 Au 0.50000000000000 0.00000000000000 0.75000000000000 196.967 > 97 103 Au 0.00000000000000 0.50000000000000 0.75000000000000 196.967 > 97 104 Au 0.50000000000000 0.50000000000000 0.75000000000000 196.967 > 97 105 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 105 106 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 105 107 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 105 108 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 105 109 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 105 110 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 > 105 111 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 105 112 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 105 113 Au 0.25000000000000 0.25000000000000 0.25000000000000 196.967 > 97 114 Au 0.75000000000000 0.25000000000000 0.25000000000000 196.967 > 97 115 Au 0.25000000000000 0.75000000000000 0.25000000000000 196.967 > 97 116 Au 0.75000000000000 0.75000000000000 0.25000000000000 196.967 > 97 117 Au 0.25000000000000 0.25000000000000 0.75000000000000 196.967 > 97 118 Au 0.75000000000000 0.25000000000000 0.75000000000000 196.967 > 97 119 Au 0.25000000000000 0.75000000000000 0.75000000000000 196.967 > 97 120 Au 0.75000000000000 0.75000000000000 0.75000000000000 196.967 > 97 121 Au 0.25000000000000 0.25000000000000 0.00000000000000 196.967 > 105 122 Au 0.75000000000000 0.25000000000000 0.00000000000000 196.967 > 105 123 Au 0.25000000000000 0.75000000000000 0.00000000000000 196.967 > 105 124 Au 0.75000000000000 0.75000000000000 0.00000000000000 196.967 > 105 125 Au 0.25000000000000 0.25000000000000 0.50000000000000 196.967 > 105 126 Au 0.75000000000000 0.25000000000000 0.50000000000000 196.967 > 105 127 Au 0.25000000000000 0.75000000000000 0.50000000000000 196.967 > 105 128 Au 0.75000000000000 0.75000000000000 0.50000000000000 196.967 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7436279 0.0000000 0.0000000 0.0000000 9.4644006 0.0000000 0.0000000 0.0000000 10.9125480 -------------------------- Born effective charges -------------------------- 1 K 1.1758723 0.0668887 0.0000000 0.2982402 1.1841368 0.0000000 0.0000000 0.0000000 1.1530989 2 K 1.1758723 -0.0668887 0.0000000 -0.2982402 1.1841368 0.0000000 0.0000000 0.0000000 1.1530989 3 K 1.1758723 -0.0668887 0.0000000 -0.2982402 1.1841368 0.0000000 0.0000000 0.0000000 1.1530989 4 K 1.1758723 0.0668887 0.0000000 0.2982402 1.1841368 0.0000000 0.0000000 0.0000000 1.1530989 5 Sb -1.3810326 0.0000000 0.0000000 0.0000000 -3.0286231 0.0000000 0.0000000 0.0000000 -2.6701364 6 Sb -1.3810326 0.0000000 0.0000000 0.0000000 -3.0286231 0.0000000 0.0000000 0.0000000 -2.6701364 7 Au -0.9707119 0.0000000 0.0000000 0.0000000 0.6603494 0.7896817 0.0000000 2.1127840 0.3639387 8 Au -0.9707119 0.0000000 0.0000000 0.0000000 0.6603494 -0.7896817 0.0000000 -2.1127840 0.3639387 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 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: -0.00000004 (yyy) -0.00000004 (yyy) -0.00000004 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) 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 2026-01-09 04:25:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:25:09]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.232083115000000 -3.897315685000001 0.000000000000000 b 5.232083115000000 3.897315685000001 0.000000000000000 c 0.000000000000000 0.000000000000000 6.497891300000000 Atomic positions (fractional): 1 K 0.83840686595832 0.50330698683887 0.25000000000000 39.098 2 K 0.50330698683887 0.83840686595832 0.75000000000000 39.098 3 K 0.49669301316113 0.16159313404168 0.25000000000000 39.098 4 K 0.16159313404168 0.49669301316113 0.75000000000000 39.098 5 Sb 0.73242665954585 0.26757334045415 0.75000000000000 121.760 6 Sb 0.26757334045415 0.73242665954585 0.25000000000000 121.760 7 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 8 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.928332460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.589262740000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.995782600000000 Atomic positions (fractional): 1 K 0.33542846319930 0.41622503022014 0.12500000000000 39.098 > 1 2 K 0.83542846319930 0.41622503022014 0.12500000000000 39.098 > 1 3 K 0.33542846319930 0.91622503022014 0.12500000000000 39.098 > 1 4 K 0.83542846319930 0.91622503022014 0.12500000000000 39.098 > 1 5 K 0.33542846319930 0.41622503022014 0.62500000000000 39.098 > 1 6 K 0.83542846319930 0.41622503022014 0.62500000000000 39.098 > 1 7 K 0.33542846319930 0.91622503022014 0.62500000000000 39.098 > 1 8 K 0.83542846319930 0.91622503022014 0.62500000000000 39.098 > 1 9 K 0.33542846319930 0.08377496977986 0.37500000000000 39.098 > 9 10 K 0.83542846319930 0.08377496977986 0.37500000000000 39.098 > 9 11 K 0.33542846319930 0.58377496977986 0.37500000000000 39.098 > 9 12 K 0.83542846319930 0.58377496977986 0.37500000000000 39.098 > 9 13 K 0.33542846319930 0.08377496977986 0.87500000000000 39.098 > 9 14 K 0.83542846319930 0.08377496977986 0.87500000000000 39.098 > 9 15 K 0.33542846319930 0.58377496977986 0.87500000000000 39.098 > 9 16 K 0.83542846319930 0.58377496977986 0.87500000000000 39.098 > 9 17 K 0.16457153680070 0.41622503022014 0.12500000000000 39.098 > 17 18 K 0.66457153680070 0.41622503022014 0.12500000000000 39.098 > 17 19 K 0.16457153680070 0.91622503022014 0.12500000000000 39.098 > 17 20 K 0.66457153680070 0.91622503022014 0.12500000000000 39.098 > 17 21 K 0.16457153680070 0.41622503022014 0.62500000000000 39.098 > 17 22 K 0.66457153680070 0.41622503022014 0.62500000000000 39.098 > 17 23 K 0.16457153680070 0.91622503022014 0.62500000000000 39.098 > 17 24 K 0.66457153680070 0.91622503022014 0.62500000000000 39.098 > 17 25 K 0.16457153680070 0.08377496977986 0.37500000000000 39.098 > 25 26 K 0.66457153680070 0.08377496977986 0.37500000000000 39.098 > 25 27 K 0.16457153680070 0.58377496977986 0.37500000000000 39.098 > 25 28 K 0.66457153680070 0.58377496977986 0.37500000000000 39.098 > 25 29 K 0.16457153680070 0.08377496977986 0.87500000000000 39.098 > 25 30 K 0.66457153680070 0.08377496977986 0.87500000000000 39.098 > 25 31 K 0.16457153680070 0.58377496977986 0.87500000000000 39.098 > 25 32 K 0.66457153680070 0.58377496977986 0.87500000000000 39.098 > 25 33 K 0.08542846319930 0.16622503022014 0.12500000000000 39.098 > 1 34 K 0.58542846319930 0.16622503022014 0.12500000000000 39.098 > 1 35 K 0.08542846319930 0.66622503022014 0.12500000000000 39.098 > 1 36 K 0.58542846319930 0.66622503022014 0.12500000000000 39.098 > 1 37 K 0.08542846319930 0.16622503022014 0.62500000000000 39.098 > 1 38 K 0.58542846319930 0.16622503022014 0.62500000000000 39.098 > 1 39 K 0.08542846319930 0.66622503022014 0.62500000000000 39.098 > 1 40 K 0.58542846319930 0.66622503022014 0.62500000000000 39.098 > 1 41 K 0.08542846319930 0.33377496977986 0.37500000000000 39.098 > 9 42 K 0.58542846319930 0.33377496977986 0.37500000000000 39.098 > 9 43 K 0.08542846319930 0.83377496977986 0.37500000000000 39.098 > 9 44 K 0.58542846319930 0.83377496977986 0.37500000000000 39.098 > 9 45 K 0.08542846319930 0.33377496977986 0.87500000000000 39.098 > 9 46 K 0.58542846319930 0.33377496977986 0.87500000000000 39.098 > 9 47 K 0.08542846319930 0.83377496977986 0.87500000000000 39.098 > 9 48 K 0.58542846319930 0.83377496977986 0.87500000000000 39.098 > 9 49 K 0.41457153680070 0.16622503022014 0.12500000000000 39.098 > 17 50 K 0.91457153680070 0.16622503022014 0.12500000000000 39.098 > 17 51 K 0.41457153680070 0.66622503022014 0.12500000000000 39.098 > 17 52 K 0.91457153680070 0.66622503022014 0.12500000000000 39.098 > 17 53 K 0.41457153680070 0.16622503022014 0.62500000000000 39.098 > 17 54 K 0.91457153680070 0.16622503022014 0.62500000000000 39.098 > 17 55 K 0.41457153680070 0.66622503022014 0.62500000000000 39.098 > 17 56 K 0.91457153680070 0.66622503022014 0.62500000000000 39.098 > 17 57 K 0.41457153680070 0.33377496977986 0.37500000000000 39.098 > 25 58 K 0.91457153680070 0.33377496977986 0.37500000000000 39.098 > 25 59 K 0.41457153680070 0.83377496977986 0.37500000000000 39.098 > 25 60 K 0.91457153680070 0.83377496977986 0.37500000000000 39.098 > 25 61 K 0.41457153680070 0.33377496977986 0.87500000000000 39.098 > 25 62 K 0.91457153680070 0.33377496977986 0.87500000000000 39.098 > 25 63 K 0.41457153680070 0.83377496977986 0.87500000000000 39.098 > 25 64 K 0.91457153680070 0.83377496977986 0.87500000000000 39.098 > 25 65 Sb 0.25000000000000 0.38378667022707 0.37500000000000 121.760 > 65 66 Sb 0.75000000000000 0.38378667022707 0.37500000000000 121.760 > 65 67 Sb 0.25000000000000 0.88378667022707 0.37500000000000 121.760 > 65 68 Sb 0.75000000000000 0.88378667022707 0.37500000000000 121.760 > 65 69 Sb 0.25000000000000 0.38378667022707 0.87500000000000 121.760 > 65 70 Sb 0.75000000000000 0.38378667022707 0.87500000000000 121.760 > 65 71 Sb 0.25000000000000 0.88378667022707 0.87500000000000 121.760 > 65 72 Sb 0.75000000000000 0.88378667022707 0.87500000000000 121.760 > 65 73 Sb 0.25000000000000 0.11621332977293 0.12500000000000 121.760 > 73 74 Sb 0.75000000000000 0.11621332977293 0.12500000000000 121.760 > 73 75 Sb 0.25000000000000 0.61621332977293 0.12500000000000 121.760 > 73 76 Sb 0.75000000000000 0.61621332977293 0.12500000000000 121.760 > 73 77 Sb 0.25000000000000 0.11621332977293 0.62500000000000 121.760 > 73 78 Sb 0.75000000000000 0.11621332977293 0.62500000000000 121.760 > 73 79 Sb 0.25000000000000 0.61621332977293 0.62500000000000 121.760 > 73 80 Sb 0.75000000000000 0.61621332977293 0.62500000000000 121.760 > 73 81 Sb 0.00000000000000 0.13378667022707 0.37500000000000 121.760 > 65 82 Sb 0.50000000000000 0.13378667022707 0.37500000000000 121.760 > 65 83 Sb 0.00000000000000 0.63378667022707 0.37500000000000 121.760 > 65 84 Sb 0.50000000000000 0.63378667022707 0.37500000000000 121.760 > 65 85 Sb 0.00000000000000 0.13378667022707 0.87500000000000 121.760 > 65 86 Sb 0.50000000000000 0.13378667022707 0.87500000000000 121.760 > 65 87 Sb 0.00000000000000 0.63378667022707 0.87500000000000 121.760 > 65 88 Sb 0.50000000000000 0.63378667022707 0.87500000000000 121.760 > 65 89 Sb 0.00000000000000 0.36621332977293 0.12500000000000 121.760 > 73 90 Sb 0.50000000000000 0.36621332977293 0.12500000000000 121.760 > 73 91 Sb 0.00000000000000 0.86621332977293 0.12500000000000 121.760 > 73 92 Sb 0.50000000000000 0.86621332977293 0.12500000000000 121.760 > 73 93 Sb 0.00000000000000 0.36621332977293 0.62500000000000 121.760 > 73 94 Sb 0.50000000000000 0.36621332977293 0.62500000000000 121.760 > 73 95 Sb 0.00000000000000 0.86621332977293 0.62500000000000 121.760 > 73 96 Sb 0.50000000000000 0.86621332977293 0.62500000000000 121.760 > 73 97 Au 0.00000000000000 0.00000000000000 0.25000000000000 196.967 > 97 98 Au 0.50000000000000 0.00000000000000 0.25000000000000 196.967 > 97 99 Au 0.00000000000000 0.50000000000000 0.25000000000000 196.967 > 97 100 Au 0.50000000000000 0.50000000000000 0.25000000000000 196.967 > 97 101 Au 0.00000000000000 0.00000000000000 0.75000000000000 196.967 > 97 102 Au 0.50000000000000 0.00000000000000 0.75000000000000 196.967 > 97 103 Au 0.00000000000000 0.50000000000000 0.75000000000000 196.967 > 97 104 Au 0.50000000000000 0.50000000000000 0.75000000000000 196.967 > 97 105 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 105 106 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 105 107 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 105 108 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 105 109 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 105 110 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 > 105 111 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 105 112 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 105 113 Au 0.25000000000000 0.25000000000000 0.25000000000000 196.967 > 97 114 Au 0.75000000000000 0.25000000000000 0.25000000000000 196.967 > 97 115 Au 0.25000000000000 0.75000000000000 0.25000000000000 196.967 > 97 116 Au 0.75000000000000 0.75000000000000 0.25000000000000 196.967 > 97 117 Au 0.25000000000000 0.25000000000000 0.75000000000000 196.967 > 97 118 Au 0.75000000000000 0.25000000000000 0.75000000000000 196.967 > 97 119 Au 0.25000000000000 0.75000000000000 0.75000000000000 196.967 > 97 120 Au 0.75000000000000 0.75000000000000 0.75000000000000 196.967 > 97 121 Au 0.25000000000000 0.25000000000000 0.00000000000000 196.967 > 105 122 Au 0.75000000000000 0.25000000000000 0.00000000000000 196.967 > 105 123 Au 0.25000000000000 0.75000000000000 0.00000000000000 196.967 > 105 124 Au 0.75000000000000 0.75000000000000 0.00000000000000 196.967 > 105 125 Au 0.25000000000000 0.25000000000000 0.50000000000000 196.967 > 105 126 Au 0.75000000000000 0.25000000000000 0.50000000000000 196.967 > 105 127 Au 0.25000000000000 0.75000000000000 0.50000000000000 196.967 > 105 128 Au 0.75000000000000 0.75000000000000 0.50000000000000 196.967 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.7436279 0.0000000 0.0000000 0.0000000 9.4644006 0.0000000 0.0000000 0.0000000 10.9125480 -------------------------- Born effective charges -------------------------- 1 K 1.1758723 0.0668887 0.0000000 0.2982402 1.1841368 0.0000000 0.0000000 0.0000000 1.1530989 2 K 1.1758723 -0.0668887 0.0000000 -0.2982402 1.1841368 0.0000000 0.0000000 0.0000000 1.1530989 3 K 1.1758723 -0.0668887 0.0000000 -0.2982402 1.1841368 0.0000000 0.0000000 0.0000000 1.1530989 4 K 1.1758723 0.0668887 0.0000000 0.2982402 1.1841368 0.0000000 0.0000000 0.0000000 1.1530989 5 Sb -1.3810326 0.0000000 0.0000000 0.0000000 -3.0286231 0.0000000 0.0000000 0.0000000 -2.6701364 6 Sb -1.3810326 0.0000000 0.0000000 0.0000000 -3.0286231 0.0000000 0.0000000 0.0000000 -2.6701364 7 Au -0.9707119 0.0000000 0.0000000 0.0000000 0.6603494 0.7896817 0.0000000 2.1127840 0.3639387 8 Au -0.9707119 0.0000000 0.0000000 0.0000000 0.6603494 -0.7896817 0.0000000 -2.1127840 0.3639387 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000004 (yyy) -0.00000004 (yyy) -0.00000004 (yyy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.65, Number of G-points: 291, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/105) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.908 ( 0.000 0.000 0.000) 0.000 1.063 ( 0.000 0.000 0.000) 0.000 1.526 ( 0.000 0.000 0.000) 0.000 1.581 ( 0.000 0.000 0.000) 0.000 1.620 ( 0.000 0.000 0.000) 0.000 2.116 ( 0.000 0.000 0.000) 0.000 2.340 ( 0.000 0.000 0.000) 0.000 2.440 ( 0.000 0.000 0.000) 0.000 2.450 ( 0.000 0.000 0.000) 0.000 2.463 ( 0.000 0.000 0.000) 0.000 2.814 ( 0.000 0.000 0.000) 0.000 3.025 ( 0.000 0.000 0.000) 0.000 3.271 ( 0.000 0.000 0.000) 0.000 3.600 ( 0.000 0.000 0.000) 0.000 3.688 ( 0.000 0.000 0.000) 0.000 3.711 ( 0.000 0.000 0.000) 0.000 3.857 ( 0.000 0.000 0.000) 0.000 3.873 ( 0.000 0.000 0.000) 0.000 4.738 ( 0.000 0.000 0.000) 0.000 4.751 ( 0.000 0.000 0.000) 0.000 5.515 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/105) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.300 ( 18.198 -4.906 0.000) 18.848 0.318 ( 4.416 -15.686 0.000) 16.296 0.473 ( 7.738 -21.955 0.000) 23.279 0.963 ( -3.208 -0.167 0.000) 3.212 1.057 ( 0.073 0.661 0.000) 0.665 1.565 ( 5.922 1.539 0.000) 6.119 1.590 ( 0.012 -1.099 0.000) 1.099 1.699 ( 9.277 -0.347 0.000) 9.283 2.092 ( -2.266 1.084 0.000) 2.512 2.294 ( 0.087 5.250 0.000) 5.251 2.413 ( -8.130 -0.342 0.000) 8.137 2.473 ( -2.581 -3.873 0.000) 4.654 2.706 ( -13.576 -6.094 0.000) 14.881 2.866 ( 1.107 -5.033 0.000) 5.154 3.131 ( 7.846 8.155 0.000) 11.316 3.282 ( 0.430 -0.922 0.000) 1.017 3.450 ( -13.801 1.578 0.000) 13.891 3.742 ( -1.470 5.002 0.000) 5.214 3.784 ( 10.976 1.892 0.000) 11.138 3.856 ( -0.980 1.336 0.000) 1.657 3.991 ( 12.739 -0.122 0.000) 12.739 4.723 ( -0.545 1.357 0.000) 1.462 4.763 ( 0.165 -1.278 0.000) 1.288 5.674 ( -6.461 -3.532 0.000) 7.364 ======================= Grid point 2 (3/105) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 14.381 -5.423 0.000) 15.370 0.594 ( 3.501 -12.303 0.000) 12.792 0.852 ( 2.687 -14.584 0.000) 14.830 0.939 ( 1.099 -0.940 0.000) 1.447 1.047 ( 0.344 0.707 0.000) 0.786 1.593 ( 8.253 4.758 0.000) 9.526 1.612 ( -0.023 -1.505 0.000) 1.505 1.889 ( 12.270 -5.581 0.000) 13.480 2.038 ( -3.348 0.991 0.000) 3.491 2.194 ( 0.301 6.983 0.000) 6.989 2.308 ( -9.846 -1.094 0.000) 9.906 2.452 ( -6.126 1.013 0.000) 6.210 2.690 ( -3.725 -6.281 0.000) 7.302 2.981 ( 1.745 -6.678 0.000) 6.902 3.063 ( 3.366 8.864 0.000) 9.482 3.277 ( -9.283 2.046 0.000) 9.506 3.303 ( 0.572 -0.708 0.000) 0.910 3.647 ( -5.089 1.827 0.000) 5.407 3.813 ( -1.485 1.922 0.000) 2.429 3.878 ( 7.990 0.359 0.000) 7.998 4.129 ( 7.647 -1.104 0.000) 7.726 4.686 ( -1.068 1.689 0.000) 1.998 4.791 ( 0.206 -1.722 0.000) 1.734 5.647 ( -3.330 -0.643 0.000) 3.392 ======================= Grid point 3 (4/105) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 1.674 -6.387 0.000) 6.602 0.792 ( 7.745 -3.543 0.000) 8.517 0.906 ( 0.113 0.110 0.000) 0.157 1.049 ( 0.734 -0.216 0.000) 0.765 1.106 ( 1.178 -8.114 0.000) 8.199 1.625 ( 7.947 3.519 0.000) 8.691 1.633 ( -0.050 -1.036 0.000) 1.038 1.991 ( -2.918 -0.005 0.000) 2.918 2.095 ( 0.705 5.486 0.000) 5.532 2.110 ( 9.284 -4.001 0.000) 10.109 2.241 ( -5.897 -2.675 0.000) 6.475 2.345 ( -4.472 2.695 0.000) 5.221 2.778 ( -4.089 -8.730 0.000) 9.640 2.947 ( 1.042 7.396 0.000) 7.469 3.105 ( 1.606 -5.692 0.000) 5.915 3.164 ( -2.792 3.292 0.000) 4.317 3.308 ( 0.182 0.815 0.000) 0.835 3.570 ( -3.765 0.871 0.000) 3.865 3.768 ( -1.148 1.366 0.000) 1.784 3.961 ( 4.614 -0.979 0.000) 4.717 4.194 ( 3.371 1.054 0.000) 3.532 4.657 ( -0.666 0.506 0.000) 0.836 4.817 ( 0.129 -1.165 0.000) 1.173 5.621 ( -1.694 0.079 0.000) 1.696 ======================= Grid point 4 (5/105) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 0.000 -0.000 0.000) 0.000 0.866 ( 0.000 0.000 0.000) 0.000 0.907 ( 0.000 0.000 0.000) 0.000 1.060 ( 0.000 -0.000 0.000) 0.000 1.177 ( 0.000 -0.000 0.000) 0.000 1.642 ( 0.000 -0.000 0.000) 0.000 1.648 ( 0.000 -0.000 0.000) 0.000 1.973 ( 0.000 0.000 0.000) 0.000 2.052 ( -0.000 -0.000 0.000) 0.000 2.194 ( 0.000 -0.000 0.000) 0.000 2.243 ( -0.000 -0.000 0.000) 0.000 2.292 ( 0.000 0.000 0.000) 0.000 2.828 ( 0.000 -0.000 0.000) 0.000 2.892 ( 0.000 0.000 0.000) 0.000 3.115 ( 0.000 0.000 0.000) 0.000 3.172 ( 0.000 -0.000 0.000) 0.000 3.294 ( 0.000 0.000 0.000) 0.000 3.538 ( 0.000 -0.000 0.000) 0.000 3.749 ( 0.000 -0.000 0.000) 0.000 4.002 ( 0.000 0.000 0.000) 0.000 4.198 ( 0.000 -0.000 0.000) 0.000 4.651 ( 0.000 -0.000 0.000) 0.000 4.828 ( 0.000 -0.000 0.000) 0.000 5.609 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 10 (6/105) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.225 ( 10.289 -0.000 0.000) 10.289 0.266 ( 10.884 -0.000 0.000) 10.884 0.617 ( 21.619 -0.000 0.000) 21.619 0.898 ( -0.693 0.000 0.000) 0.693 1.064 ( 0.061 -0.000 0.000) 0.061 1.581 ( 0.047 -0.000 0.000) 0.047 1.652 ( 8.175 -0.000 0.000) 8.175 1.850 ( 7.812 -0.000 0.000) 7.812 2.059 ( -4.410 0.000 0.000) 4.410 2.224 ( -9.640 0.000 0.000) 9.640 2.342 ( 0.147 -0.000 0.000) 0.147 2.412 ( -2.852 0.000 0.000) 2.852 2.600 ( 3.883 -0.000 0.000) 3.883 2.840 ( 1.937 -0.000 0.000) 1.937 3.243 ( 2.533 -0.000 0.000) 2.533 3.283 ( 1.013 -0.000 0.000) 1.013 3.300 ( -12.556 0.000 0.000) 12.556 3.647 ( -13.041 0.000 0.000) 13.041 3.849 ( -2.005 0.000 0.000) 2.005 3.929 ( 8.709 -0.000 0.000) 8.709 4.289 ( 5.733 -0.000 0.000) 5.733 4.725 ( -1.171 0.000 0.000) 1.171 4.756 ( 0.350 -0.000 0.000) 0.350 5.506 ( -0.731 0.000 0.000) 0.731 ======================= Grid point 11 (7/105) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( 7.940 -9.240 0.000) 12.183 0.506 ( 6.977 -14.944 0.000) 16.493 0.824 ( 9.863 -0.745 0.000) 9.891 0.933 ( 2.139 -2.983 0.000) 3.671 1.060 ( 0.127 0.481 0.000) 0.498 1.591 ( 0.032 -1.034 0.000) 1.035 1.716 ( 1.535 0.955 0.000) 1.808 1.981 ( 12.693 -2.060 0.000) 12.859 1.996 ( -5.302 0.254 0.000) 5.308 2.159 ( -5.487 -2.109 0.000) 5.879 2.298 ( 0.215 5.191 0.000) 5.196 2.391 ( -3.312 -1.383 0.000) 3.589 2.622 ( 0.388 0.371 0.000) 0.537 2.910 ( 2.296 -4.957 0.000) 5.463 3.141 ( -7.282 3.878 0.000) 8.250 3.271 ( 2.877 1.663 0.000) 3.323 3.303 ( 1.369 -0.551 0.000) 1.476 3.530 ( -10.847 -3.621 0.000) 11.436 3.812 ( -2.594 0.946 0.000) 2.761 3.989 ( 5.354 2.533 0.000) 5.923 4.274 ( 7.642 5.912 0.000) 9.662 4.694 ( -1.989 1.325 0.000) 2.389 4.770 ( 0.400 -1.160 0.000) 1.227 5.554 ( -3.133 -4.870 0.000) 5.790 ======================= Grid point 12 (8/105) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( 4.991 -7.853 0.000) 9.305 0.787 ( 5.713 -9.070 0.000) 10.719 0.886 ( 0.650 -1.380 0.000) 1.525 1.025 ( 2.160 -3.721 0.000) 4.303 1.055 ( 0.202 0.262 0.000) 0.331 1.611 ( -0.037 -1.425 0.000) 1.426 1.665 ( -7.716 -0.144 0.000) 7.717 1.937 ( -4.725 -0.749 0.000) 4.784 2.129 ( -3.433 -1.210 0.000) 3.640 2.162 ( 8.383 -1.401 0.000) 8.499 2.202 ( 0.337 6.600 0.000) 6.609 2.406 ( 5.232 -0.404 0.000) 5.248 2.647 ( 0.582 -2.649 0.000) 2.712 3.015 ( -2.434 3.519 0.000) 4.279 3.032 ( 2.330 -6.310 0.000) 6.727 3.246 ( 2.327 5.300 0.000) 5.788 3.322 ( 0.933 0.322 0.000) 0.987 3.499 ( -4.663 -3.615 0.000) 5.901 3.765 ( -2.340 0.829 0.000) 2.483 3.997 ( 1.613 1.397 0.000) 2.134 4.274 ( 3.330 3.624 0.000) 4.922 4.651 ( -1.815 0.631 0.000) 1.922 4.797 ( 0.290 -1.511 0.000) 1.539 5.577 ( -2.203 -2.469 0.000) 3.309 ======================= Grid point 13 (9/105) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 2.661 -2.711 0.000) 3.799 0.877 ( -1.147 1.521 0.000) 1.905 0.903 ( 0.147 -0.159 0.000) 0.217 1.056 ( -0.335 -0.163 0.000) 0.373 1.125 ( 0.552 -6.655 0.000) 6.678 1.553 ( -12.039 -1.061 0.000) 12.086 1.632 ( -0.066 -1.069 0.000) 1.071 1.919 ( -2.855 -2.879 0.000) 4.055 2.087 ( -6.927 -2.840 0.000) 7.487 2.110 ( 0.516 5.070 0.000) 5.096 2.263 ( 6.799 0.853 0.000) 6.852 2.472 ( 8.179 4.400 0.000) 9.288 2.698 ( -2.304 -5.122 0.000) 5.616 2.997 ( 5.700 1.660 0.000) 5.937 3.150 ( 2.037 -4.381 0.000) 4.831 3.178 ( 2.184 5.537 0.000) 5.952 3.305 ( -0.504 1.966 0.000) 2.030 3.521 ( 0.246 -2.317 0.000) 2.330 3.739 ( -1.136 -0.389 0.000) 1.201 3.978 ( -3.228 0.243 0.000) 3.237 4.226 ( -0.799 3.603 0.000) 3.690 4.638 ( -0.826 -0.803 0.000) 1.152 4.821 ( 0.119 -0.956 0.000) 0.963 5.592 ( -0.602 -1.670 0.000) 1.775 ======================= Grid point 14 (10/105) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( -10.618 5.011 0.000) 11.741 0.853 ( 1.104 3.018 0.000) 3.213 0.905 ( 0.434 0.372 0.000) 0.571 1.043 ( -1.231 0.412 0.000) 1.298 1.194 ( 1.598 1.102 0.000) 1.941 1.446 ( -10.203 -3.333 0.000) 10.734 1.641 ( -0.016 -0.115 0.000) 0.116 1.965 ( -0.533 -5.189 0.000) 5.217 2.023 ( -8.918 0.439 0.000) 8.928 2.060 ( 0.483 1.756 0.000) 1.822 2.315 ( 4.466 0.166 0.000) 4.470 2.466 ( 6.777 5.462 0.000) 8.704 2.771 ( -3.579 -8.149 0.000) 8.900 2.996 ( 5.416 9.323 0.000) 10.782 3.177 ( 0.389 4.034 0.000) 4.053 3.197 ( 8.112 -1.839 0.000) 8.318 3.284 ( -0.658 -1.565 0.000) 1.697 3.576 ( 2.284 -2.462 0.000) 3.358 3.751 ( 0.085 -1.668 0.000) 1.670 3.899 ( -8.036 1.058 0.000) 8.105 4.165 ( -2.255 1.504 0.000) 2.710 4.648 ( -0.168 -1.027 0.000) 1.041 4.828 ( -0.010 0.173 0.000) 0.173 5.619 ( 0.666 -1.662 0.000) 1.791 ======================= Grid point 15 (11/105) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( -14.341 7.688 0.000) 16.272 0.753 ( -0.502 9.692 0.000) 9.705 0.911 ( 0.397 -0.733 0.000) 0.834 1.031 ( -0.522 -0.542 0.000) 0.752 1.104 ( 0.852 12.204 0.000) 12.233 1.425 ( -5.302 -5.160 0.000) 7.399 1.634 ( 0.015 1.003 0.000) 1.003 1.865 ( -7.178 5.725 0.000) 9.182 2.047 ( 1.657 -1.927 0.000) 2.542 2.078 ( -0.769 -5.849 0.000) 5.899 2.373 ( 3.057 -1.673 0.000) 3.485 2.510 ( 6.129 -1.183 0.000) 6.242 2.844 ( -1.397 -1.465 0.000) 2.025 2.890 ( -0.177 3.179 0.000) 3.183 3.077 ( -0.631 6.957 0.000) 6.985 3.303 ( -0.182 -0.542 0.000) 0.572 3.369 ( 11.636 -3.370 0.000) 12.114 3.642 ( 1.541 -2.451 0.000) 2.895 3.770 ( -10.212 0.830 0.000) 10.245 3.789 ( 0.469 -2.412 0.000) 2.457 4.109 ( -2.460 2.503 0.000) 3.509 4.669 ( 0.304 -1.523 0.000) 1.554 4.815 ( -0.056 1.307 0.000) 1.308 5.659 ( 1.098 -1.856 0.000) 2.156 ======================= Grid point 16 (12/105) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.227 ( -0.000 9.329 0.000) 9.329 0.549 ( -0.000 14.581 0.000) 14.581 0.826 ( -0.000 21.289 0.000) 21.289 0.946 ( 0.000 -2.338 0.000) 2.338 1.043 ( 0.000 -0.994 0.000) 0.994 1.473 ( 0.000 -4.573 0.000) 4.573 1.612 ( -0.000 1.532 0.000) 1.532 1.716 ( -0.000 6.408 0.000) 6.408 2.081 ( 0.000 -1.652 0.000) 1.652 2.190 ( 0.000 -7.267 0.000) 7.267 2.427 ( 0.000 -2.077 0.000) 2.077 2.564 ( -0.000 2.611 0.000) 2.611 2.820 ( 0.000 -1.694 0.000) 1.694 2.931 ( 0.000 -5.609 0.000) 5.609 2.959 ( -0.000 6.968 0.000) 6.968 3.296 ( -0.000 0.943 0.000) 0.943 3.533 ( 0.000 -3.845 0.000) 3.845 3.665 ( -0.000 0.271 0.000) 0.271 3.684 ( 0.000 -1.629 0.000) 1.629 3.831 ( 0.000 -2.304 0.000) 2.304 4.026 ( -0.000 5.617 0.000) 5.617 4.699 ( 0.000 -1.872 0.000) 1.872 4.788 ( -0.000 1.806 0.000) 1.806 5.699 ( 0.000 -1.857 0.000) 1.857 ======================= Grid point 19 (13/105) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( 10.343 -0.000 0.000) 10.343 0.512 ( 9.495 -0.000 0.000) 9.495 0.883 ( -0.398 0.000 0.000) 0.398 0.959 ( 7.038 -0.000 0.000) 7.038 1.065 ( 0.046 -0.000 0.000) 0.046 1.583 ( 0.084 -0.000 0.000) 0.084 1.645 ( -11.965 0.000 0.000) 11.965 1.927 ( -6.152 0.000 0.000) 6.152 2.101 ( 8.971 -0.000 0.000) 8.971 2.160 ( 4.605 -0.000 0.000) 4.605 2.347 ( 0.239 -0.000 0.000) 0.239 2.356 ( 0.787 -0.000 0.000) 0.787 2.654 ( 2.866 -0.000 0.000) 2.866 2.893 ( 2.224 -0.000 0.000) 2.224 3.117 ( -2.263 0.000 0.000) 2.263 3.311 ( 1.892 -0.000 0.000) 1.892 3.320 ( 2.149 -0.000 0.000) 2.149 3.372 ( -6.798 0.000 0.000) 6.798 3.783 ( -3.316 0.000 0.000) 3.316 4.052 ( 1.552 -0.000 0.000) 1.552 4.393 ( 2.797 -0.000 0.000) 2.797 4.675 ( -3.051 0.000 0.000) 3.051 4.766 ( 0.497 -0.000 0.000) 0.497 5.485 ( -0.853 0.000 0.000) 0.853 ======================= Grid point 20 (14/105) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 7.082 -5.187 0.000) 8.778 0.687 ( 7.327 -9.957 0.000) 12.363 0.890 ( 1.010 -0.811 0.000) 1.296 1.008 ( -0.077 0.084 0.000) 0.114 1.062 ( -0.008 0.386 0.000) 0.387 1.491 ( -15.103 -2.151 0.000) 15.255 1.592 ( 0.060 -0.926 0.000) 0.928 1.861 ( -5.514 -0.827 0.000) 5.575 2.108 ( -3.222 3.165 0.000) 4.516 2.234 ( 4.275 -2.663 0.000) 5.037 2.304 ( 0.227 5.164 0.000) 5.169 2.428 ( 5.906 -2.078 0.000) 6.261 2.710 ( 7.874 1.241 0.000) 7.971 2.963 ( 1.983 -5.107 0.000) 5.478 3.066 ( 2.086 4.053 0.000) 4.559 3.331 ( -0.247 1.734 0.000) 1.751 3.346 ( 2.130 0.397 0.000) 2.167 3.379 ( 1.353 -5.365 0.000) 5.533 3.740 ( -3.204 0.208 0.000) 3.211 4.032 ( -1.666 2.159 0.000) 2.727 4.374 ( 1.200 4.497 0.000) 4.655 4.631 ( -2.905 0.376 0.000) 2.929 4.780 ( 0.403 -0.991 0.000) 1.070 5.506 ( -1.205 -3.104 0.000) 3.330 ======================= Grid point 21 (15/105) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 4.117 -4.468 0.000) 6.075 0.860 ( -1.396 -0.983 0.000) 1.707 0.927 ( 1.411 1.321 0.000) 1.933 0.999 ( -0.614 -7.932 0.000) 7.956 1.053 ( -0.415 0.462 0.000) 0.621 1.371 ( -12.077 -3.015 0.000) 12.448 1.611 ( -0.007 -1.310 0.000) 1.310 1.833 ( -3.536 -2.717 0.000) 4.459 2.016 ( -3.868 1.728 0.000) 4.237 2.209 ( 0.200 6.390 0.000) 6.393 2.313 ( 1.431 -2.564 0.000) 2.937 2.512 ( 1.705 -2.774 0.000) 3.256 2.745 ( 5.225 5.461 0.000) 7.558 3.082 ( 1.652 -6.455 0.000) 6.664 3.096 ( 9.056 0.427 0.000) 9.066 3.296 ( 2.751 4.555 0.000) 5.321 3.344 ( 0.806 2.420 0.000) 2.550 3.476 ( 1.489 -4.146 0.000) 4.406 3.711 ( -1.923 -0.758 0.000) 2.067 3.952 ( -4.837 2.699 0.000) 5.539 4.287 ( -1.587 5.588 0.000) 5.809 4.610 ( -1.318 -0.947 0.000) 1.623 4.803 ( 0.203 -1.291 0.000) 1.307 5.544 ( -0.675 -3.085 0.000) 3.158 ======================= Grid point 22 (16/105) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( -7.587 6.479 0.000) 9.977 0.893 ( 1.944 -0.639 0.000) 2.046 0.924 ( 0.680 0.757 0.000) 1.017 1.035 ( -1.006 0.576 0.000) 1.159 1.163 ( 2.109 -6.963 0.000) 7.275 1.300 ( -6.594 -2.649 0.000) 7.106 1.630 ( -0.027 -1.069 0.000) 1.070 1.868 ( -1.192 -5.016 0.000) 5.156 1.958 ( -3.196 0.934 0.000) 3.330 2.119 ( 0.180 4.745 0.000) 4.748 2.347 ( 0.780 -0.503 0.000) 0.928 2.581 ( 1.219 -3.802 0.000) 3.992 2.674 ( 0.084 5.690 0.000) 5.691 3.193 ( 5.947 6.065 0.000) 8.494 3.195 ( 1.410 -4.834 0.000) 5.036 3.271 ( 5.932 -0.441 0.000) 5.949 3.286 ( -0.859 4.424 0.000) 4.507 3.551 ( 1.392 -3.254 0.000) 3.539 3.720 ( -0.452 -1.850 0.000) 1.904 3.834 ( -6.860 3.008 0.000) 7.491 4.185 ( -1.617 3.925 0.000) 4.245 4.622 ( -0.407 -1.564 0.000) 1.616 4.823 ( 0.046 -0.801 0.000) 0.802 5.588 ( 0.034 -2.713 0.000) 2.713 ======================= Grid point 23 (17/105) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( -0.000 9.107 0.000) 9.107 0.871 ( -0.000 4.828 0.000) 4.828 0.914 ( -0.000 0.713 0.000) 0.713 1.022 ( -0.000 0.005 0.000) 0.005 1.225 ( -0.000 1.563 0.000) 1.563 1.316 ( 0.000 -4.175 0.000) 4.175 1.641 ( 0.000 -0.160 0.000) 0.160 1.899 ( -0.000 3.590 0.000) 3.590 1.957 ( 0.000 -6.636 0.000) 6.636 2.067 ( -0.000 1.790 0.000) 1.790 2.364 ( 0.000 -1.137 0.000) 1.137 2.567 ( -0.000 4.278 0.000) 4.278 2.702 ( 0.000 -7.785 0.000) 7.785 3.066 ( -0.000 10.922 0.000) 10.922 3.184 ( -0.000 6.531 0.000) 6.531 3.273 ( 0.000 -3.059 0.000) 3.059 3.386 ( 0.000 -4.671 0.000) 4.671 3.611 ( 0.000 -2.868 0.000) 2.868 3.726 ( -0.000 3.219 0.000) 3.219 3.752 ( 0.000 -2.333 0.000) 2.333 4.130 ( -0.000 2.031 0.000) 2.031 4.645 ( 0.000 -1.550 0.000) 1.550 4.828 ( -0.000 0.244 0.000) 0.244 5.629 ( 0.000 -2.383 0.000) 2.383 ======================= Grid point 28 (18/105) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 6.710 -0.000 0.000) 6.710 0.704 ( 6.162 -0.000 0.000) 6.162 0.893 ( 1.700 -0.000 0.000) 1.700 1.016 ( -0.646 0.000 0.000) 0.646 1.065 ( -0.006 0.000 0.000) 0.006 1.283 ( -15.081 0.000 0.000) 15.081 1.585 ( 0.126 -0.000 0.000) 0.126 1.790 ( -4.771 0.000 0.000) 4.771 2.116 ( -3.242 0.000 0.000) 3.242 2.190 ( -2.032 0.000 0.000) 2.032 2.352 ( 0.194 -0.000 0.000) 0.194 2.488 ( 4.629 -0.000 0.000) 4.629 2.826 ( 8.715 -0.000 0.000) 8.715 2.937 ( 1.364 -0.000 0.000) 1.364 3.154 ( 4.545 -0.000 0.000) 4.545 3.328 ( 5.058 -0.000 0.000) 5.058 3.380 ( 2.561 -0.000 0.000) 2.561 3.394 ( 2.333 -0.000 0.000) 2.333 3.701 ( -3.220 0.000 0.000) 3.220 4.015 ( -3.918 0.000 0.000) 3.918 4.414 ( -1.275 0.000 0.000) 1.275 4.599 ( -2.451 0.000 0.000) 2.451 4.777 ( 0.353 -0.000 0.000) 0.353 5.469 ( -0.438 0.000 0.000) 0.438 ======================= Grid point 29 (19/105) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 3.093 -3.411 0.000) 4.604 0.819 ( 3.310 -6.534 0.000) 7.324 0.915 ( -1.504 1.755 0.000) 2.311 0.965 ( 0.715 1.491 0.000) 1.654 1.060 ( -0.119 0.650 0.000) 0.661 1.179 ( -8.857 -4.999 0.000) 10.170 1.594 ( 0.076 -0.810 0.000) 0.813 1.758 ( -2.546 -1.737 0.000) 3.082 2.031 ( -1.987 3.956 0.000) 4.427 2.230 ( -1.515 -5.692 0.000) 5.890 2.308 ( 0.099 5.185 0.000) 5.186 2.518 ( 1.163 0.383 0.000) 1.224 2.879 ( 3.774 3.571 0.000) 5.196 2.997 ( 0.762 -5.325 0.000) 5.379 3.208 ( 6.551 0.482 0.000) 6.569 3.381 ( 2.515 1.978 0.000) 3.200 3.393 ( 1.391 1.711 0.000) 2.205 3.442 ( 2.774 -2.782 0.000) 3.929 3.675 ( -1.789 -0.791 0.000) 1.957 3.944 ( -3.979 2.692 0.000) 4.804 4.352 ( -1.865 4.494 0.000) 4.865 4.583 ( -0.876 -0.560 0.000) 1.040 4.788 ( 0.168 -0.870 0.000) 0.886 5.489 ( -0.280 -2.653 0.000) 2.668 ======================= Grid point 30 (20/105) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( -0.000 6.754 0.000) 6.754 0.870 ( 0.000 -3.526 0.000) 3.526 0.927 ( 0.000 -1.739 0.000) 1.739 1.044 ( -0.000 1.055 0.000) 1.055 1.051 ( 0.000 -8.028 0.000) 8.028 1.201 ( 0.000 -4.107 0.000) 4.107 1.611 ( 0.000 -1.230 0.000) 1.230 1.788 ( 0.000 -3.705 0.000) 3.705 1.968 ( -0.000 2.343 0.000) 2.343 2.211 ( -0.000 6.337 0.000) 6.337 2.309 ( 0.000 -4.505 0.000) 4.505 2.525 ( 0.000 -1.438 0.000) 1.438 2.807 ( -0.000 7.444 0.000) 7.444 3.103 ( 0.000 -6.726 0.000) 6.726 3.272 ( 0.000 -2.036 0.000) 2.036 3.337 ( -0.000 5.097 0.000) 5.097 3.355 ( -0.000 3.849 0.000) 3.849 3.509 ( 0.000 -3.218 0.000) 3.218 3.686 ( 0.000 -1.730 0.000) 1.730 3.854 ( -0.000 4.433 0.000) 4.433 4.254 ( -0.000 5.677 0.000) 5.677 4.594 ( 0.000 -1.395 0.000) 1.395 4.806 ( 0.000 -1.197 0.000) 1.197 5.538 ( 0.000 -3.323 0.000) 3.323 ======================= Grid point 38 (21/105) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 0.000 -0.000 0.000) 0.000 0.783 ( 0.000 -0.000 0.000) 0.000 0.973 ( 0.000 -0.000 0.000) 0.000 0.997 ( 0.000 -0.000 0.000) 0.000 1.026 ( 0.000 -0.000 0.000) 0.000 1.065 ( 0.000 -0.000 0.000) 0.000 1.588 ( 0.000 -0.000 0.000) 0.000 1.727 ( 0.000 -0.000 0.000) 0.000 2.069 ( 0.000 -0.000 0.000) 0.000 2.153 ( 0.000 -0.000 0.000) 0.000 2.355 ( 0.000 -0.000 0.000) 0.000 2.530 ( 0.000 -0.000 0.000) 0.000 2.933 ( 0.000 -0.000 0.000) 0.000 2.954 ( 0.000 -0.000 0.000) 0.000 3.248 ( 0.000 -0.000 0.000) 0.000 3.413 ( 0.000 -0.000 0.000) 0.000 3.418 ( -0.000 0.000 0.000) 0.000 3.444 ( 0.000 -0.000 0.000) 0.000 3.655 ( 0.000 -0.000 0.000) 0.000 3.942 ( -0.000 0.000 0.000) 0.000 4.376 ( 0.000 -0.000 0.000) 0.000 4.574 ( 0.000 -0.000 0.000) 0.000 4.781 ( 0.000 -0.000 0.000) 0.000 5.464 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 67 (22/105) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.205 ( 0.000 0.000 10.721) 10.721 0.341 ( 0.000 0.000 17.302) 17.302 0.411 ( 0.000 0.000 19.919) 19.919 0.908 ( 0.000 0.000 0.141) 0.141 1.049 ( 0.000 0.000 -1.444) 1.444 1.516 ( 0.000 0.000 -0.974) 0.974 1.552 ( 0.000 0.000 -2.948) 2.948 1.605 ( 0.000 0.000 -1.543) 1.543 2.270 ( 0.000 0.000 -5.142) 5.142 2.414 ( 0.000 0.000 -2.289) 2.289 2.426 ( 0.000 0.000 -1.738) 1.738 2.524 ( 0.000 0.000 1.928) 1.928 2.529 ( 0.000 0.000 4.909) 4.909 2.729 ( 0.000 0.000 -7.811) 7.811 3.029 ( 0.000 0.000 -0.284) 0.284 3.318 ( 0.000 0.000 3.827) 3.827 3.630 ( 0.000 0.000 2.945) 2.945 3.695 ( 0.000 0.000 0.951) 0.951 3.737 ( 0.000 0.000 2.445) 2.445 3.853 ( 0.000 0.000 -1.692) 1.692 3.871 ( 0.000 0.000 1.349) 1.349 4.651 ( 0.000 0.000 -7.569) 7.569 5.104 ( 0.000 0.000 5.463) 5.463 5.508 ( 0.000 0.000 -0.725) 0.725 ======================= Grid point 68 (23/105) ======================= q-point: ( 0.12 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.302 ( 3.801 -5.212 7.570) 9.945 0.378 ( 17.333 -2.668 6.371) 18.658 0.675 ( 3.326 -16.761 13.230) 21.611 0.918 ( -0.879 -0.480 -2.305) 2.513 1.051 ( 0.324 0.141 -0.753) 0.832 1.548 ( 5.480 1.404 -1.228) 5.789 1.562 ( 0.165 -1.015 -2.858) 3.038 1.672 ( 7.901 -2.783 -1.858) 8.580 2.214 ( -4.542 6.201 6.276) 9.923 2.238 ( 0.058 4.156 -3.847) 5.663 2.432 ( -9.481 -2.099 -0.508) 9.723 2.496 ( -1.936 -1.251 3.155) 3.908 2.618 ( -1.579 -4.319 -4.157) 6.198 2.785 ( 1.733 -4.167 -7.451) 8.711 3.061 ( 6.656 3.364 -3.090) 8.072 3.310 ( -2.209 1.255 0.829) 2.673 3.493 ( -11.859 0.991 4.208) 12.622 3.693 ( -5.147 -0.236 -0.387) 5.167 3.800 ( 9.305 0.395 1.387) 9.416 3.856 ( 1.385 0.532 -1.048) 1.816 3.991 ( 7.921 -4.179 1.087) 9.021 4.636 ( -0.295 1.226 -6.620) 6.739 4.975 ( -1.495 6.857 11.397) 13.385 5.587 ( -2.040 -5.196 -5.015) 7.504 ======================= Grid point 69 (24/105) ======================= q-point: ( 0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.509 ( 3.715 -11.724 -3.896) 12.901 0.626 ( 13.593 -4.037 3.461) 14.596 0.894 ( -0.612 -1.078 -0.732) 1.440 0.954 ( 2.815 -9.145 4.020) 10.379 1.053 ( 0.636 -0.078 0.491) 0.807 1.581 ( 1.360 -0.403 -2.741) 3.086 1.589 ( 7.288 2.877 -0.452) 7.849 1.867 ( 11.836 -5.353 -1.924) 13.132 2.106 ( -4.131 1.263 5.484) 6.981 2.163 ( 0.766 5.552 -2.423) 6.106 2.326 ( -10.229 -1.414 1.486) 10.433 2.470 ( -4.425 1.767 1.957) 5.151 2.673 ( -2.072 -6.895 -1.084) 7.281 2.878 ( 2.093 -3.855 -8.079) 9.193 3.062 ( 3.902 4.650 -1.895) 6.359 3.232 ( -4.878 1.355 -3.178) 5.978 3.358 ( -5.971 2.331 4.716) 7.957 3.638 ( -4.488 -0.204 -0.075) 4.493 3.837 ( -1.311 0.930 1.214) 2.014 3.898 ( 7.569 0.588 1.848) 7.814 4.135 ( 6.549 -2.158 0.806) 6.942 4.615 ( -0.632 0.575 -5.599) 5.664 4.898 ( -0.533 2.069 8.136) 8.412 5.604 ( -2.374 -1.138 -3.883) 4.691 ======================= Grid point 70 (25/105) ======================= q-point: ( 0.38 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 2.283 -7.796 -5.908) 10.044 0.808 ( 6.365 -3.185 1.326) 7.240 0.891 ( 0.739 0.385 -1.532) 1.744 1.045 ( 0.301 -1.065 0.064) 1.108 1.101 ( 0.601 -2.966 -0.726) 3.113 1.599 ( 0.307 -0.515 -3.274) 3.328 1.641 ( 8.155 2.520 1.629) 8.689 2.027 ( 0.574 -0.368 2.204) 2.307 2.087 ( 0.112 2.099 0.152) 2.107 2.112 ( 6.031 -1.449 -0.026) 6.202 2.264 ( -5.973 -3.311 2.623) 7.316 2.367 ( -4.031 3.054 2.041) 5.453 2.770 ( -3.691 -8.233 -0.736) 9.053 2.907 ( 2.347 4.201 -4.260) 6.427 3.039 ( -1.511 -1.761 -4.090) 4.703 3.188 ( 0.545 1.073 -3.571) 3.768 3.273 ( -2.463 2.191 1.634) 3.679 3.596 ( -2.535 0.119 1.992) 3.226 3.800 ( -1.405 1.169 2.438) 3.047 3.969 ( 4.294 -0.320 0.675) 4.359 4.204 ( 3.002 0.444 1.067) 3.216 4.607 ( -0.355 -0.328 -4.338) 4.364 4.877 ( -0.157 0.397 5.220) 5.238 5.587 ( -1.449 0.045 -3.352) 3.652 ======================= Grid point 71 (26/105) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( 0.000 -0.000 -4.853) 4.853 0.865 ( 0.000 -0.000 -1.528) 1.528 0.901 ( 0.000 0.000 0.367) 0.367 1.059 ( 0.000 -0.000 0.068) 0.068 1.119 ( 0.000 0.000 -4.231) 4.231 1.605 ( 0.000 -0.000 -3.452) 3.452 1.677 ( 0.000 -0.000 2.650) 2.650 2.017 ( 0.000 0.000 3.662) 3.662 2.061 ( -0.000 -0.000 1.101) 1.101 2.180 ( 0.000 -0.000 -1.419) 1.419 2.269 ( -0.000 -0.000 2.481) 2.481 2.315 ( 0.000 0.000 1.938) 1.938 2.811 ( 0.000 -0.000 -1.942) 1.942 2.882 ( 0.000 -0.000 -1.116) 1.116 3.045 ( 0.000 0.000 -5.001) 5.001 3.201 ( -0.000 0.000 -8.174) 8.174 3.227 ( 0.000 -0.000 4.458) 4.458 3.579 ( 0.000 -0.000 3.080) 3.080 3.780 ( 0.000 0.000 2.537) 2.537 4.000 ( 0.000 0.000 -0.253) 0.253 4.213 ( 0.000 -0.000 1.467) 1.467 4.610 ( 0.000 -0.000 -3.727) 3.727 4.873 ( 0.000 -0.000 4.213) 4.213 5.576 ( 0.000 -0.000 -3.283) 3.283 ======================= Grid point 77 (27/105) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( 5.612 -0.000 14.403) 15.458 0.444 ( 7.291 -0.000 12.472) 14.447 0.663 ( 17.835 -0.000 5.438) 18.646 0.894 ( -0.909 0.000 -0.291) 0.954 1.057 ( 0.493 -0.000 -0.667) 0.829 1.554 ( 0.133 -0.000 -2.831) 2.835 1.650 ( 8.857 -0.000 -0.273) 8.861 1.778 ( 12.241 -0.000 -3.279) 12.673 2.196 ( -12.428 0.000 5.609) 13.635 2.218 ( -7.353 0.000 -0.866) 7.404 2.302 ( -1.176 0.000 -3.058) 3.276 2.440 ( -3.196 0.000 2.445) 4.024 2.624 ( 3.483 -0.000 2.148) 4.092 2.765 ( 1.702 -0.000 -7.080) 7.282 3.178 ( 5.802 -0.000 -5.498) 7.993 3.273 ( -6.418 0.000 -0.136) 6.420 3.382 ( -5.591 0.000 6.678) 8.709 3.592 ( -9.033 0.000 -1.365) 9.136 3.819 ( -1.161 0.000 -2.441) 2.703 3.949 ( 8.105 -0.000 1.853) 8.314 4.092 ( 10.827 -0.000 -4.839) 11.859 4.644 ( -0.705 0.000 -6.662) 6.699 5.013 ( -4.806 0.000 11.143) 12.136 5.498 ( -0.772 0.000 -0.783) 1.099 ======================= Grid point 78 (28/105) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( 8.095 -2.495 4.757) 9.715 0.663 ( 6.650 -8.496 8.112) 13.498 0.850 ( 5.196 -1.834 2.461) 6.034 0.924 ( 4.162 -3.367 -0.014) 5.353 1.061 ( 0.462 0.128 0.053) 0.482 1.564 ( 0.115 -0.930 -2.779) 2.933 1.721 ( 3.499 1.280 0.695) 3.790 1.959 ( 13.838 -2.273 -1.576) 14.112 2.053 ( -7.738 0.628 4.034) 8.749 2.161 ( -5.359 -1.936 0.220) 5.702 2.265 ( 0.084 4.039 -2.606) 4.808 2.420 ( -3.485 -1.790 2.544) 4.671 2.631 ( 1.167 1.549 0.866) 2.124 2.826 ( 1.836 -4.392 -7.562) 8.936 3.148 ( -5.469 4.378 0.062) 7.006 3.215 ( 2.437 0.892 -4.717) 5.384 3.352 ( -0.846 1.317 4.372) 4.644 3.529 ( -7.224 -4.420 0.617) 8.491 3.805 ( -2.465 -0.745 -0.541) 2.631 4.003 ( 5.078 2.559 1.332) 5.841 4.207 ( 7.215 -0.346 -3.445) 8.003 4.619 ( -1.332 1.162 -5.727) 5.994 4.929 ( -1.837 3.050 10.410) 11.002 5.530 ( -2.158 -3.745 -2.166) 4.835 ======================= Grid point 79 (29/105) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 6.099 -7.072 -3.132) 9.850 0.833 ( 5.278 -2.937 1.624) 6.254 0.890 ( 0.398 -1.729 0.430) 1.825 1.023 ( 1.091 -2.129 0.412) 2.427 1.074 ( 0.708 -1.315 1.291) 1.974 1.583 ( -0.003 -1.193 -2.950) 3.182 1.690 ( -6.350 -0.016 2.508) 6.827 1.980 ( -5.612 -1.494 4.016) 7.061 2.123 ( 2.733 -0.468 -1.164) 3.007 2.152 ( 2.873 -0.780 -0.034) 2.977 2.196 ( 1.137 4.131 -0.321) 4.297 2.427 ( 3.742 -0.406 1.749) 4.151 2.652 ( 1.367 -2.137 0.400) 2.568 2.929 ( 2.388 -4.555 -8.333) 9.792 3.025 ( -2.609 3.327 0.411) 4.248 3.234 ( 2.378 1.089 -6.336) 6.855 3.304 ( 0.307 3.651 3.715) 5.218 3.536 ( -3.196 -3.537 2.383) 5.329 3.782 ( -2.568 -0.233 1.477) 2.972 4.007 ( 1.408 1.462 1.036) 2.279 4.259 ( 2.670 1.600 -1.079) 3.295 4.592 ( -1.331 -0.209 -4.838) 5.022 4.885 ( -0.470 1.067 7.067) 7.162 5.550 ( -1.792 -2.055 -2.641) 3.796 ======================= Grid point 80 (30/105) ======================= q-point: ( 0.50 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 2.894 -3.185 -4.536) 6.253 0.883 ( 1.733 0.459 -1.830) 2.562 0.905 ( -1.317 1.339 1.552) 2.437 1.047 ( -0.025 -1.332 -0.485) 1.417 1.104 ( -0.187 -1.878 -1.368) 2.331 1.577 ( -9.197 -0.635 1.139) 9.289 1.607 ( -2.472 -1.097 -1.262) 2.985 1.958 ( -3.876 -2.788 3.567) 5.959 2.083 ( -5.623 -0.601 -0.427) 5.671 2.134 ( -0.118 1.966 2.372) 3.083 2.258 ( 7.293 0.488 -0.427) 7.321 2.489 ( 7.543 3.303 1.105) 8.308 2.699 ( -1.630 -3.819 0.088) 4.153 2.984 ( 5.654 1.961 -2.352) 6.430 3.039 ( 2.324 -2.698 -5.840) 6.840 3.222 ( 0.070 2.338 -7.337) 7.701 3.261 ( 1.970 2.757 4.711) 5.803 3.560 ( -0.184 -2.118 2.957) 3.641 3.763 ( -1.486 -0.858 1.979) 2.619 3.984 ( -2.921 0.706 0.536) 3.052 4.228 ( -1.105 2.444 0.353) 2.706 4.595 ( -0.656 -1.261 -3.889) 4.141 4.874 ( -0.082 0.120 4.792) 4.794 5.562 ( -0.487 -1.380 -2.980) 3.320 ======================= Grid point 81 (31/105) ======================= q-point: (-0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( -5.878 3.980 0.067) 7.099 0.815 ( -1.987 5.094 -1.593) 5.695 0.889 ( 0.714 0.486 -2.189) 2.353 1.049 ( -0.761 0.318 0.693) 1.077 1.135 ( 1.538 0.038 -4.454) 4.712 1.471 ( -10.074 -2.596 2.456) 10.689 1.610 ( -0.078 -0.040 -3.145) 3.146 1.983 ( -2.338 -4.877 1.178) 5.535 2.000 ( -7.789 1.650 -1.603) 8.122 2.115 ( 0.856 1.004 4.699) 4.881 2.329 ( 4.971 -0.764 1.524) 5.255 2.492 ( 6.768 5.507 2.208) 9.001 2.756 ( -3.389 -6.813 -1.667) 7.790 2.980 ( 4.923 8.250 -1.539) 9.730 3.093 ( 2.021 2.009 -5.969) 6.614 3.195 ( 2.532 -0.128 -5.138) 5.729 3.283 ( 4.233 -1.375 3.642) 5.751 3.604 ( 1.948 -1.986 2.203) 3.549 3.775 ( -1.165 -2.239 1.801) 3.100 3.908 ( -6.875 1.182 0.841) 7.027 4.179 ( -2.243 1.032 1.419) 2.848 4.606 ( -0.239 -0.674 -3.846) 3.912 4.874 ( 0.020 -0.134 4.262) 4.264 5.586 ( 0.627 -1.431 -3.332) 3.680 ======================= Grid point 82 (32/105) ======================= q-point: (-0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( -11.247 7.371 6.436) 14.908 0.678 ( -0.586 10.931 -6.312) 12.636 0.892 ( 0.353 -0.298 -2.112) 2.162 1.040 ( -0.104 -0.031 0.919) 0.926 1.099 ( 0.538 6.785 -0.733) 6.846 1.436 ( -5.172 -4.177 1.184) 6.753 1.602 ( 0.014 0.892 -3.194) 3.316 1.844 ( -6.930 5.548 -2.157) 9.136 2.057 ( -0.586 -6.087 -0.955) 6.189 2.123 ( 1.278 -0.429 6.062) 6.210 2.402 ( 3.403 -2.063 2.707) 4.813 2.517 ( 5.425 0.630 0.766) 5.515 2.812 ( -2.347 -3.104 -3.660) 5.342 2.865 ( 0.899 8.294 -1.348) 8.451 3.025 ( -1.398 4.330 -4.846) 6.647 3.253 ( 2.244 -1.453 -4.087) 4.884 3.414 ( 9.886 -3.447 3.988) 11.203 3.664 ( 2.645 -1.872 1.806) 3.710 3.779 ( -8.119 -1.703 0.926) 8.347 3.814 ( -2.685 -0.265 1.757) 3.220 4.128 ( -2.109 2.495 1.888) 3.773 4.613 ( 0.163 -0.415 -4.794) 4.814 4.880 ( 0.083 -0.682 5.619) 5.661 5.619 ( 0.921 -1.319 -3.830) 4.154 ======================= Grid point 83 (33/105) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.338 ( -0.000 7.817 9.583) 12.366 0.465 ( -0.000 14.014 -4.163) 14.620 0.906 ( -0.000 1.767 -0.662) 1.887 0.928 ( -0.000 11.297 4.362) 12.110 1.045 ( 0.000 -0.313 0.174) 0.358 1.471 ( 0.000 -3.783 -0.186) 3.788 1.583 ( -0.000 1.407 -3.011) 3.324 1.700 ( -0.000 6.148 -1.702) 6.379 2.153 ( 0.000 -5.982 -2.947) 6.669 2.159 ( 0.000 -3.099 6.655) 7.341 2.467 ( 0.000 -2.773 3.446) 4.423 2.547 ( -0.000 1.769 -2.039) 2.700 2.727 ( -0.000 6.515 -4.656) 8.007 2.829 ( -0.000 1.890 -7.815) 8.041 2.975 ( 0.000 -0.873 -0.437) 0.976 3.294 ( 0.000 -2.039 -1.089) 2.312 3.565 ( 0.000 -3.705 3.149) 4.863 3.699 ( -0.000 0.334 2.960) 2.979 3.713 ( 0.000 -1.509 2.614) 3.018 3.823 ( 0.000 -1.488 -1.428) 2.063 4.047 ( -0.000 5.698 1.934) 6.018 4.623 ( 0.000 -0.651 -5.931) 5.966 4.905 ( 0.000 -2.687 8.656) 9.064 5.638 ( -0.000 0.199 -5.002) 5.006 ======================= Grid point 86 (34/105) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 8.165 -0.000 9.631) 12.626 0.621 ( 7.335 -0.000 9.305) 11.849 0.879 ( -0.157 0.000 -0.268) 0.311 0.963 ( 6.528 -0.000 0.549) 6.551 1.066 ( 0.172 -0.000 0.068) 0.185 1.558 ( 0.194 -0.000 -2.561) 2.569 1.675 ( -10.515 0.000 3.001) 10.934 1.949 ( -8.439 0.000 2.055) 8.686 2.106 ( 11.489 -0.000 0.190) 11.490 2.160 ( 4.598 -0.000 0.052) 4.598 2.311 ( 0.819 -0.000 -2.906) 3.019 2.371 ( -0.657 0.000 1.468) 1.608 2.674 ( 2.842 -0.000 1.525) 3.226 2.807 ( 1.768 -0.000 -7.861) 8.058 3.130 ( -2.348 0.000 0.597) 2.422 3.267 ( 1.524 -0.000 -4.496) 4.747 3.353 ( 0.489 -0.000 3.554) 3.588 3.404 ( -3.938 0.000 2.958) 4.925 3.770 ( -2.588 0.000 -0.962) 2.761 4.067 ( 1.441 -0.000 1.473) 2.061 4.277 ( 4.871 -0.000 -6.852) 8.407 4.607 ( -2.620 0.000 -5.410) 6.011 4.930 ( -2.206 0.000 10.604) 10.831 5.477 ( -0.888 0.000 -0.888) 1.255 ======================= Grid point 87 (35/105) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 7.581 -0.864 2.925) 8.172 0.805 ( 5.399 -7.478 7.198) 11.700 0.885 ( 1.189 -0.245 -0.406) 1.281 1.012 ( 0.269 -0.205 0.487) 0.593 1.067 ( -0.127 -0.112 0.454) 0.485 1.532 ( -14.161 -1.763 4.066) 14.838 1.567 ( 0.060 -0.833 -2.444) 2.583 1.873 ( -6.440 -1.676 1.374) 6.795 2.132 ( -2.457 3.500 2.177) 4.799 2.235 ( 4.944 -2.115 0.132) 5.379 2.279 ( 1.129 4.434 -1.822) 4.925 2.428 ( 4.485 -2.368 -0.041) 5.072 2.726 ( 7.893 1.513 0.760) 8.072 2.875 ( 2.548 -4.898 -7.683) 9.461 3.078 ( 1.241 4.098 0.790) 4.354 3.272 ( 2.132 0.824 -4.938) 5.441 3.370 ( 1.408 2.345 2.580) 3.760 3.427 ( -0.394 -5.781 2.923) 6.490 3.742 ( -2.715 -0.519 0.478) 2.805 4.043 ( -1.568 2.320 1.147) 3.026 4.309 ( 1.536 1.473 -4.796) 5.247 4.567 ( -2.770 0.059 -5.037) 5.748 4.897 ( -0.850 1.226 8.708) 8.835 5.491 ( -1.057 -2.536 -1.444) 3.103 ======================= Grid point 88 (36/105) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 4.587 -3.303 -2.246) 6.083 0.896 ( -0.707 0.393 1.071) 1.342 0.926 ( 1.423 1.287 0.654) 2.027 1.011 ( 0.084 -3.861 1.431) 4.119 1.068 ( -0.651 -0.950 1.177) 1.647 1.408 ( -12.193 -2.486 3.747) 12.996 1.585 ( 0.074 -1.105 -2.660) 2.881 1.849 ( -4.489 -3.387 1.527) 5.827 2.033 ( -3.835 2.616 1.807) 4.982 2.212 ( 0.940 4.906 0.633) 5.035 2.316 ( 2.316 -2.179 0.308) 3.195 2.504 ( 1.122 -2.983 -0.858) 3.300 2.764 ( 5.187 4.871 0.783) 7.159 2.999 ( 3.384 -5.249 -6.426) 8.961 3.087 ( 7.163 0.685 -1.278) 7.309 3.274 ( 2.356 2.544 -5.357) 6.381 3.342 ( 2.009 3.438 3.210) 5.115 3.513 ( 0.986 -4.025 2.599) 4.892 3.723 ( -2.521 -0.985 1.117) 2.928 3.968 ( -4.170 2.621 1.438) 5.131 4.259 ( -1.938 3.680 -2.311) 4.758 4.558 ( -1.189 -1.766 -4.394) 4.883 4.877 ( -0.174 0.516 6.239) 6.263 5.523 ( -0.563 -2.569 -2.169) 3.409 ======================= Grid point 89 (37/105) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( -4.797 5.503 4.320) 8.482 0.853 ( 0.689 -0.004 -3.230) 3.303 0.918 ( 1.016 1.365 -1.300) 2.141 1.043 ( -0.428 0.247 0.869) 1.000 1.125 ( 1.618 -3.730 -2.840) 4.960 1.331 ( -6.536 -2.510 3.221) 7.707 1.602 ( 0.027 -0.840 -2.947) 3.064 1.868 ( -2.852 -4.133 -0.201) 5.026 1.966 ( -2.447 1.309 1.081) 2.978 2.157 ( 0.713 2.986 3.621) 4.748 2.358 ( 1.338 -0.797 1.106) 1.910 2.573 ( 0.526 -4.822 -0.979) 4.949 2.700 ( 0.753 6.327 2.013) 6.682 3.097 ( 2.406 -1.455 -5.738) 6.390 3.154 ( 2.851 1.991 -6.918) 7.742 3.253 ( 2.949 4.312 -0.920) 5.305 3.332 ( 4.824 0.046 3.942) 6.230 3.583 ( 1.491 -3.096 2.444) 4.217 3.710 ( -3.352 -1.504 -0.595) 3.722 3.868 ( -4.643 2.657 2.803) 6.039 4.182 ( -1.722 2.432 -0.152) 2.984 4.581 ( -0.376 -1.839 -3.770) 4.212 4.873 ( -0.020 0.003 4.576) 4.576 5.559 ( 0.058 -2.304 -2.846) 3.662 ======================= Grid point 90 (38/105) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( -0.000 8.303 7.435) 11.146 0.813 ( -0.000 5.806 -5.422) 7.944 0.902 ( -0.000 1.127 -1.774) 2.102 1.036 ( 0.000 -0.014 1.373) 1.373 1.165 ( -0.000 0.549 -4.744) 4.775 1.342 ( 0.000 -3.482 2.600) 4.346 1.609 ( 0.000 -0.034 -3.197) 3.198 1.872 ( -0.000 2.313 -2.617) 3.493 1.966 ( 0.000 -4.101 1.040) 4.231 2.132 ( -0.000 0.841 5.706) 5.768 2.386 ( 0.000 -1.694 2.061) 2.668 2.597 ( -0.000 5.092 2.643) 5.737 2.685 ( 0.000 -7.192 -1.848) 7.425 3.044 ( -0.000 9.396 -1.666) 9.542 3.100 ( -0.000 5.057 -7.543) 9.081 3.241 ( 0.000 -1.199 -2.902) 3.139 3.427 ( 0.000 -4.155 3.628) 5.516 3.643 ( 0.000 -2.804 2.699) 3.892 3.695 ( 0.000 -0.840 -1.594) 1.802 3.803 ( -0.000 1.372 3.152) 3.437 4.145 ( -0.000 1.249 1.518) 1.966 4.602 ( 0.000 -1.060 -3.944) 4.084 4.874 ( 0.000 -0.191 4.306) 4.311 5.596 ( 0.000 -2.041 -3.385) 3.953 ======================= Grid point 95 (39/105) ======================= q-point: ( 0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 5.830 -0.000 6.711) 8.890 0.773 ( 4.981 -0.000 6.265) 8.004 0.900 ( 2.303 -0.000 0.747) 2.421 1.015 ( -0.796 0.000 -0.077) 0.800 1.064 ( -0.367 0.000 -0.126) 0.388 1.339 ( -14.226 0.000 5.530) 15.263 1.563 ( 0.242 -0.000 -2.271) 2.284 1.792 ( -4.629 0.000 0.396) 4.646 2.150 ( -3.219 0.000 3.211) 4.546 2.199 ( -1.684 0.000 0.973) 1.945 2.327 ( 0.546 -0.000 -1.902) 1.979 2.475 ( 4.156 -0.000 -1.241) 4.337 2.853 ( 1.890 -0.000 -7.772) 7.998 2.855 ( 9.886 -0.000 2.025) 10.092 3.139 ( 2.068 -0.000 -1.866) 2.785 3.331 ( 5.981 -0.000 -0.705) 6.023 3.384 ( 2.214 -0.000 0.978) 2.420 3.406 ( 1.540 -0.000 1.366) 2.059 3.704 ( -2.767 0.000 0.703) 2.855 4.029 ( -3.821 0.000 1.335) 4.048 4.334 ( -0.169 0.000 -6.421) 6.424 4.529 ( -2.950 0.000 -5.258) 6.029 4.898 ( -0.680 0.000 8.949) 8.975 5.460 ( -0.449 0.000 -0.945) 1.046 ======================= Grid point 96 (40/105) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 3.196 -0.275 1.899) 3.728 0.896 ( 2.232 -2.946 4.546) 5.859 0.945 ( 1.393 -2.183 2.882) 3.874 0.966 ( -0.808 2.485 0.359) 2.638 1.061 ( -0.256 0.023 0.061) 0.264 1.226 ( -9.081 -3.717 4.951) 10.990 1.572 ( 0.151 -0.667 -2.273) 2.374 1.764 ( -2.413 -1.846 0.593) 3.096 2.056 ( -2.185 4.404 2.605) 5.564 2.245 ( -1.156 -5.527 1.545) 5.854 2.296 ( 0.337 4.036 -0.702) 4.111 2.502 ( 0.976 0.247 -1.550) 1.848 2.871 ( 2.120 1.376 -4.554) 5.209 2.967 ( 3.745 -2.683 0.554) 4.640 3.163 ( 3.420 0.175 -4.719) 5.831 3.363 ( 4.599 2.840 -1.574) 5.630 3.405 ( 1.278 1.836 1.662) 2.787 3.469 ( 2.478 -3.752 1.643) 4.787 3.679 ( -2.331 -0.647 0.850) 2.564 3.963 ( -3.515 2.378 1.722) 4.580 4.294 ( -1.756 3.061 -5.134) 6.230 4.516 ( -1.011 -1.477 -5.188) 5.488 4.885 ( -0.194 0.690 7.744) 7.777 5.476 ( -0.257 -2.246 -1.308) 2.612 ======================= Grid point 97 (41/105) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( 0.000 -2.477 -2.213) 3.321 0.837 ( -0.000 5.717 4.698) 7.400 0.943 ( -0.000 0.578 0.336) 0.669 1.051 ( -0.000 0.752 0.727) 1.046 1.058 ( 0.000 -5.875 0.875) 5.940 1.235 ( 0.000 -3.939 3.660) 5.377 1.586 ( 0.000 -1.007 -2.540) 2.732 1.791 ( 0.000 -3.269 0.285) 3.281 1.984 ( -0.000 2.806 1.852) 3.362 2.224 ( -0.000 4.676 1.484) 4.906 2.324 ( 0.000 -4.318 1.475) 4.563 2.512 ( 0.000 -1.663 -1.352) 2.143 2.822 ( -0.000 6.168 -0.092) 6.168 3.049 ( 0.000 -4.777 -3.457) 5.897 3.190 ( -0.000 0.134 -7.623) 7.624 3.358 ( -0.000 4.413 1.096) 4.547 3.368 ( -0.000 1.161 1.584) 1.964 3.540 ( 0.000 -3.403 2.240) 4.074 3.673 ( 0.000 -0.598 -0.611) 0.855 3.889 ( -0.000 3.433 2.910) 4.500 4.222 ( -0.000 3.872 -2.815) 4.787 4.543 ( 0.000 -2.291 -4.352) 4.919 4.875 ( -0.000 0.380 5.958) 5.970 5.517 ( 0.000 -2.803 -2.068) 3.483 ======================= Grid point 105 (42/105) ======================= q-point: (-0.50 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 0.000 -0.000 5.792) 5.792 0.837 ( 0.000 -0.000 5.008) 5.008 0.975 ( -0.000 0.000 0.306) 0.306 0.993 ( 0.000 -0.000 -0.293) 0.293 1.043 ( 0.000 -0.000 0.259) 0.259 1.123 ( 0.000 -0.000 6.920) 6.920 1.567 ( 0.000 -0.000 -2.104) 2.104 1.735 ( 0.000 -0.000 0.622) 0.622 2.101 ( 0.000 -0.000 3.359) 3.359 2.166 ( 0.000 -0.000 1.348) 1.348 2.335 ( 0.000 -0.000 -1.471) 1.471 2.512 ( 0.000 -0.000 -1.772) 1.772 2.877 ( 0.000 -0.000 -7.266) 7.266 2.985 ( 0.000 -0.000 4.425) 4.425 3.181 ( 0.000 -0.000 -6.352) 6.352 3.427 ( 0.000 -0.000 0.779) 0.779 3.435 ( 0.000 -0.000 1.193) 1.193 3.444 ( 0.000 -0.000 0.071) 0.071 3.657 ( -0.000 0.000 0.922) 0.922 3.961 ( -0.000 0.000 1.645) 1.645 4.308 ( 0.000 -0.000 -6.181) 6.181 4.497 ( 0.000 -0.000 -5.708) 5.708 4.890 ( 0.000 -0.000 8.374) 8.374 5.455 ( 0.000 -0.000 -0.958) 0.958 ======================= Grid point 134 (43/105) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( 0.000 0.000 10.670) 10.670 0.658 ( 0.000 0.000 15.440) 15.440 0.738 ( 0.000 0.000 13.439) 13.439 0.917 ( 0.000 0.000 0.855) 0.855 1.005 ( 0.000 0.000 -3.212) 3.212 1.469 ( 0.000 0.000 -5.621) 5.621 1.493 ( 0.000 0.000 -1.315) 1.315 1.564 ( 0.000 0.000 -2.505) 2.505 2.182 ( 0.000 0.000 -3.423) 3.423 2.371 ( 0.000 0.000 -1.875) 1.875 2.398 ( 0.000 0.000 -1.165) 1.165 2.550 ( 0.000 0.000 -10.104) 10.104 2.582 ( 0.000 0.000 4.664) 4.664 2.628 ( 0.000 0.000 5.332) 5.332 3.001 ( 0.000 0.000 -2.638) 2.638 3.344 ( 0.000 0.000 -2.986) 2.986 3.701 ( 0.000 0.000 4.094) 4.094 3.749 ( 0.000 0.000 5.426) 5.426 3.789 ( 0.000 0.000 2.594) 2.594 3.833 ( 0.000 0.000 0.264) 0.264 3.899 ( 0.000 0.000 1.206) 1.206 4.483 ( 0.000 0.000 -9.439) 9.439 5.214 ( 0.000 0.000 5.577) 5.577 5.487 ( 0.000 0.000 -1.529) 1.529 ======================= Grid point 135 (44/105) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( 7.502 -0.983 9.807) 12.386 0.554 ( 5.478 4.852 12.798) 14.742 0.882 ( -0.110 -2.107 2.599) 3.347 0.907 ( 0.983 -5.871 6.093) 8.518 1.026 ( 1.187 -1.050 -1.934) 2.501 1.480 ( 0.118 -1.052 -5.465) 5.566 1.526 ( 5.965 1.061 -1.060) 6.150 1.631 ( 7.376 -3.117 -2.471) 8.379 2.164 ( 0.593 2.436 -2.638) 3.639 2.293 ( -5.031 2.871 1.949) 6.112 2.404 ( -6.353 -3.506 -1.480) 7.405 2.558 ( 0.814 -1.830 -6.692) 6.985 2.578 ( -2.510 -0.609 5.284) 5.882 2.674 ( 2.700 -2.695 0.259) 3.824 3.004 ( 3.058 2.394 -3.331) 5.117 3.294 ( -3.942 3.115 -3.122) 5.915 3.593 ( -9.045 1.420 5.500) 10.681 3.704 ( -7.465 0.530 0.379) 7.494 3.821 ( 2.231 -1.884 1.606) 3.333 3.867 ( 8.598 1.834 2.371) 9.106 4.022 ( 6.218 -5.075 1.885) 8.245 4.485 ( 0.152 -0.080 -8.651) 8.652 5.150 ( -1.191 5.336 7.394) 9.196 5.511 ( -0.820 -2.282 -3.331) 4.120 ======================= Grid point 136 (45/105) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( 3.295 -0.556 4.857) 5.895 0.716 ( 9.070 -3.786 5.586) 11.305 0.853 ( 0.496 1.867 -2.440) 3.112 1.030 ( 0.460 -3.688 2.743) 4.619 1.062 ( 1.455 -1.851 0.659) 2.445 1.499 ( 0.090 -0.974 -5.486) 5.572 1.595 ( 9.731 1.946 0.889) 9.963 1.819 ( 11.992 -4.704 -3.028) 13.233 2.127 ( 1.523 3.463 -0.775) 3.861 2.199 ( -5.832 0.355 3.696) 6.914 2.362 ( -8.937 -3.713 1.920) 9.866 2.524 ( -1.785 3.883 2.886) 5.157 2.640 ( -1.242 -6.811 -4.563) 8.292 2.750 ( 0.409 -4.518 -1.546) 4.793 2.995 ( 3.537 3.438 -4.414) 6.619 3.171 ( -5.966 3.826 -3.252) 7.798 3.464 ( -6.246 2.866 5.713) 8.937 3.641 ( -4.294 -1.375 -0.132) 4.510 3.849 ( 0.182 -0.031 0.568) 0.597 3.938 ( 6.783 1.414 1.992) 7.209 4.161 ( 4.905 -3.275 1.793) 6.164 4.491 ( -0.029 -0.765 -6.929) 6.971 5.055 ( -1.035 4.260 7.817) 8.962 5.519 ( -1.456 -0.457 -4.744) 4.983 ======================= Grid point 137 (46/105) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( 2.828 -4.176 -4.022) 6.451 0.795 ( 0.059 0.919 -4.035) 4.139 0.888 ( 4.661 -1.957 2.628) 5.698 1.058 ( -0.153 -0.880 1.142) 1.450 1.091 ( 0.418 0.241 0.331) 0.586 1.511 ( 0.032 -0.400 -5.708) 5.722 1.690 ( 9.594 1.273 3.333) 10.235 2.022 ( 9.379 -2.888 -2.536) 10.136 2.100 ( 2.809 2.828 1.319) 4.198 2.143 ( -4.879 -1.396 2.971) 5.880 2.332 ( -7.718 -4.927 3.444) 9.783 2.415 ( -2.947 4.836 2.908) 6.366 2.721 ( -0.915 -3.947 -6.259) 7.456 2.817 ( -1.270 -3.939 -2.916) 5.063 2.975 ( 0.800 2.289 -2.939) 3.810 3.064 ( -2.685 2.261 -6.330) 7.238 3.371 ( -2.237 1.877 6.718) 7.326 3.631 ( -1.420 -1.161 1.472) 2.351 3.836 ( -0.914 0.714 1.102) 1.600 3.977 ( 3.579 1.402 -0.163) 3.848 4.235 ( 2.281 -0.747 2.051) 3.157 4.510 ( 0.146 -1.299 -5.378) 5.535 4.995 ( -0.517 2.082 6.716) 7.050 5.501 ( -1.094 0.399 -5.325) 5.451 ======================= Grid point 138 (47/105) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 0.000 -0.000 -6.652) 6.652 0.774 ( 0.000 0.000 -6.788) 6.788 0.939 ( 0.000 0.000 2.933) 2.933 1.066 ( 0.000 -0.000 0.495) 0.495 1.083 ( 0.000 0.000 0.889) 0.889 1.514 ( 0.000 0.000 -5.832) 5.832 1.746 ( 0.000 -0.000 4.450) 4.450 2.085 ( 0.000 -0.000 2.658) 2.658 2.101 ( 0.000 0.000 3.072) 3.072 2.141 ( -0.000 -0.000 -2.082) 2.082 2.326 ( -0.000 -0.000 3.235) 3.235 2.350 ( 0.000 0.000 1.428) 1.428 2.740 ( 0.000 -0.000 -5.694) 5.694 2.840 ( -0.000 -0.000 -4.018) 4.018 2.961 ( 0.000 0.000 -3.168) 3.168 3.031 ( 0.000 -0.000 -7.955) 7.955 3.347 ( 0.000 0.000 7.969) 7.969 3.633 ( 0.000 -0.000 2.351) 2.351 3.821 ( 0.000 0.000 1.399) 1.399 3.986 ( 0.000 0.000 -1.483) 1.483 4.252 ( 0.000 -0.000 2.463) 2.463 4.524 ( 0.000 -0.000 -4.849) 4.849 4.975 ( 0.000 -0.000 6.110) 6.110 5.490 ( 0.000 -0.000 -5.521) 5.521 ======================= Grid point 144 (48/105) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 9.839 -0.000 7.004) 12.077 0.693 ( 3.062 -0.000 14.430) 14.751 0.824 ( 7.260 -0.000 9.301) 11.799 0.891 ( -1.239 0.000 -0.006) 1.239 1.039 ( 1.736 -0.000 -1.198) 2.110 1.474 ( 0.401 -0.000 -5.376) 5.390 1.643 ( 10.498 -0.000 -0.417) 10.506 1.724 ( 12.894 -0.000 -2.598) 13.153 2.185 ( -1.012 0.000 -2.043) 2.280 2.255 ( -9.981 0.000 1.566) 10.103 2.265 ( -5.261 0.000 -0.630) 5.298 2.488 ( -3.210 0.000 1.389) 3.498 2.613 ( 1.046 -0.000 -6.397) 6.482 2.677 ( 2.130 -0.000 3.347) 3.967 3.076 ( 4.454 -0.000 -4.993) 6.691 3.250 ( -7.126 0.000 -3.180) 7.804 3.517 ( -5.500 0.000 5.962) 8.112 3.607 ( -8.451 0.000 1.655) 8.611 3.796 ( -0.389 0.000 1.721) 1.765 3.993 ( 7.841 -0.000 2.575) 8.254 4.069 ( 7.270 -0.000 0.534) 7.290 4.489 ( 0.306 -0.000 -8.961) 8.966 5.175 ( -2.773 0.000 6.730) 7.279 5.475 ( -0.897 0.000 -1.648) 1.876 ======================= Grid point 145 (49/105) ======================= q-point: ( 0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( 5.361 6.081 10.800) 13.504 0.782 ( 7.217 -1.398 4.871) 8.819 0.874 ( 0.166 0.126 0.224) 0.306 0.977 ( 3.709 -5.081 4.309) 7.625 1.061 ( 1.467 -0.711 0.113) 1.634 1.486 ( 0.372 -0.737 -5.174) 5.240 1.743 ( 7.526 1.333 1.526) 7.794 1.921 ( 14.549 -2.252 -2.343) 14.908 2.124 ( -7.042 0.269 3.044) 7.676 2.166 ( -3.759 -0.906 0.292) 3.878 2.229 ( -1.772 0.705 -0.535) 1.981 2.478 ( -4.032 -3.075 3.271) 6.034 2.617 ( 1.765 1.208 -5.610) 6.004 2.701 ( 0.288 -1.879 -0.913) 2.109 3.093 ( 3.234 3.327 -5.272) 7.023 3.149 ( -5.828 2.217 -2.684) 6.789 3.449 ( -3.105 1.987 5.015) 6.225 3.547 ( -5.044 -3.123 0.619) 5.965 3.813 ( -1.331 -2.297 2.239) 3.473 4.036 ( 4.422 2.659 1.993) 5.531 4.178 ( 4.996 -2.887 -0.070) 5.771 4.486 ( -0.377 0.252 -7.761) 7.774 5.105 ( -2.196 3.759 7.815) 8.946 5.481 ( -1.440 -1.644 -2.856) 3.596 ======================= Grid point 146 (50/105) ======================= q-point: ( 0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 5.715 1.434 3.079) 6.648 0.829 ( 1.862 1.619 -1.424) 2.849 0.914 ( 3.644 -1.296 2.152) 4.426 1.042 ( 0.316 -1.145 1.234) 1.713 1.095 ( 0.726 -0.881 1.123) 1.601 1.502 ( 0.182 -0.695 -5.288) 5.336 1.757 ( -3.531 0.251 4.296) 5.567 2.051 ( -4.484 -2.611 1.021) 5.288 2.108 ( 6.906 0.402 1.558) 7.091 2.160 ( 1.441 -0.933 0.470) 1.780 2.202 ( -0.064 1.236 1.309) 1.801 2.464 ( -0.192 0.229 2.183) 2.204 2.642 ( 1.441 -2.012 -3.177) 4.027 2.768 ( 2.303 -4.061 -6.250) 7.801 3.028 ( -1.599 4.178 -0.475) 4.498 3.093 ( 1.407 2.284 -7.537) 8.000 3.392 ( -0.420 2.280 4.988) 5.501 3.570 ( -1.748 -3.988 1.090) 4.488 3.816 ( -2.170 -0.639 2.196) 3.153 4.030 ( 0.962 2.102 1.023) 2.528 4.248 ( 1.331 -0.729 0.041) 1.518 4.485 ( -0.698 -1.283 -6.010) 6.185 5.028 ( -1.051 3.062 7.426) 8.101 5.483 ( -1.258 -0.795 -4.162) 4.420 ======================= Grid point 147 (51/105) ======================= q-point: ( 0.50 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 3.647 -0.032 -4.013) 5.423 0.810 ( 1.471 2.745 -4.945) 5.845 0.951 ( 0.494 0.866 2.934) 3.099 1.054 ( 0.080 -0.764 1.242) 1.460 1.096 ( -0.089 0.783 0.743) 1.083 1.511 ( -0.108 -0.283 -5.470) 5.479 1.668 ( -10.506 -0.527 5.026) 11.658 2.022 ( -7.239 -2.807 1.229) 7.861 2.083 ( -3.460 1.930 1.965) 4.423 2.192 ( 1.687 0.980 3.157) 3.711 2.261 ( 7.490 -1.811 1.408) 7.833 2.493 ( 5.476 1.340 -0.749) 5.687 2.682 ( -0.609 -1.854 -2.916) 3.509 2.869 ( 5.084 -2.411 -7.063) 9.030 2.982 ( 1.447 1.508 -2.720) 3.430 3.075 ( 2.883 2.849 -6.357) 7.539 3.369 ( 1.415 1.409 6.749) 7.039 3.611 ( -0.347 -2.364 2.156) 3.218 3.797 ( -2.144 -0.925 1.359) 2.702 3.990 ( -2.117 2.003 -0.200) 2.921 4.244 ( -1.621 0.207 1.373) 2.135 4.506 ( -0.544 -1.753 -5.064) 5.386 4.984 ( -0.292 1.359 6.432) 6.580 5.483 ( -0.305 -0.587 -5.065) 5.108 ======================= Grid point 148 (52/105) ======================= q-point: (-0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 0.570 5.210 -6.248) 8.155 0.801 ( 1.664 0.540 -6.404) 6.638 0.881 ( -4.746 4.412 5.247) 8.338 1.068 ( 0.059 -0.009 1.040) 1.042 1.090 ( 0.906 0.014 0.520) 1.045 1.505 ( -2.291 -0.414 -3.243) 3.992 1.558 ( -7.701 -0.543 2.071) 7.993 1.942 ( -9.625 1.145 -3.718) 10.382 2.033 ( -2.138 -1.065 3.569) 4.294 2.209 ( 2.975 0.475 4.631) 5.525 2.374 ( 4.730 -3.002 2.999) 6.355 2.520 ( 6.171 3.903 0.109) 7.302 2.700 ( -2.252 -2.817 -4.352) 5.652 2.929 ( 3.324 2.394 -6.386) 7.586 2.973 ( 1.237 2.582 -3.150) 4.257 3.097 ( 5.974 0.884 -3.725) 7.096 3.388 ( 3.949 -0.828 6.874) 7.971 3.643 ( 1.210 -1.378 1.705) 2.504 3.800 ( -2.966 -2.735 0.662) 4.089 3.920 ( -4.609 1.537 -0.105) 4.860 4.217 ( -2.253 0.221 2.458) 3.342 4.516 ( -0.456 -0.217 -5.122) 5.147 4.977 ( 0.111 -0.546 6.208) 6.233 5.498 ( 0.562 -1.064 -5.569) 5.697 ======================= Grid point 149 (53/105) ======================= q-point: (-0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( -0.259 7.103 -3.509) 7.927 0.710 ( -6.277 7.159 8.716) 12.908 0.822 ( 0.241 -1.177 -5.035) 5.176 1.061 ( 0.034 0.791 0.927) 1.220 1.091 ( 0.402 1.795 0.619) 1.940 1.469 ( -4.699 -1.798 1.988) 5.410 1.518 ( -0.493 0.721 -5.088) 5.163 1.784 ( -6.907 4.959 -3.910) 9.359 2.054 ( -0.965 -3.421 1.215) 3.756 2.242 ( 2.390 -0.434 5.442) 5.960 2.463 ( 2.334 -2.722 2.899) 4.611 2.530 ( 4.681 3.178 -0.158) 5.660 2.704 ( -1.761 -0.247 -6.641) 6.875 2.877 ( 1.951 9.500 2.449) 10.003 2.923 ( -1.925 -0.288 -4.838) 5.214 3.174 ( 3.716 -2.733 -3.540) 5.814 3.505 ( 8.509 -3.482 5.080) 10.504 3.690 ( 3.236 -1.236 0.514) 3.502 3.794 ( -6.469 -3.091 0.606) 7.195 3.840 ( -4.835 0.964 0.724) 4.983 4.174 ( -1.759 2.555 2.699) 4.112 4.506 ( -0.091 0.861 -5.984) 6.046 5.005 ( 0.275 -2.707 7.053) 7.559 5.526 ( 0.687 -1.099 -5.633) 5.780 ======================= Grid point 150 (54/105) ======================= q-point: (-0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( -0.000 1.732 5.809) 6.062 0.542 ( -0.000 7.254 10.910) 13.102 0.854 ( 0.000 -2.465 -2.963) 3.854 1.027 ( -0.000 6.384 4.344) 7.722 1.043 ( -0.000 1.486 -0.700) 1.643 1.470 ( 0.000 -1.705 0.166) 1.713 1.500 ( -0.000 1.230 -5.482) 5.618 1.653 ( -0.000 5.293 -3.024) 6.096 2.108 ( 0.000 -3.739 -1.090) 3.894 2.279 ( 0.000 -2.176 4.862) 5.326 2.504 ( -0.000 3.652 -1.873) 4.104 2.520 ( 0.000 -2.314 -0.140) 2.319 2.676 ( -0.000 2.203 -5.636) 6.052 2.724 ( -0.000 9.108 3.982) 9.941 2.942 ( 0.000 -2.893 -2.843) 4.056 3.255 ( 0.000 -4.131 -2.801) 4.991 3.642 ( 0.000 -3.377 4.503) 5.629 3.749 ( 0.000 -1.684 0.862) 1.892 3.766 ( 0.000 -1.532 2.445) 2.885 3.786 ( -0.000 0.480 -0.816) 0.947 4.091 ( -0.000 6.075 2.601) 6.609 4.491 ( -0.000 0.785 -7.351) 7.393 5.069 ( 0.000 -4.873 7.992) 9.361 5.539 ( -0.000 0.300 -5.145) 5.153 ======================= Grid point 153 (55/105) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( 5.406 -0.000 7.279) 9.067 0.797 ( 5.207 -0.000 11.509) 12.632 0.880 ( 0.530 -0.000 0.590) 0.793 0.985 ( 4.189 -0.000 1.706) 4.523 1.067 ( 0.557 -0.000 0.133) 0.572 1.486 ( 0.558 -0.000 -4.812) 4.845 1.751 ( -6.785 0.000 4.580) 8.186 1.992 ( -8.002 0.000 1.704) 8.182 2.108 ( 12.627 -0.000 0.485) 12.637 2.163 ( 4.564 -0.000 0.231) 4.570 2.262 ( 2.151 -0.000 -1.877) 2.855 2.412 ( -2.324 0.000 2.751) 3.601 2.634 ( 0.996 -0.000 -9.043) 9.097 2.703 ( 1.789 -0.000 1.526) 2.352 3.112 ( -3.159 0.000 -2.782) 4.209 3.164 ( 3.175 -0.000 -5.669) 6.497 3.437 ( -1.926 0.000 3.773) 4.236 3.457 ( -3.387 0.000 2.124) 3.998 3.780 ( -0.891 0.000 3.201) 3.323 4.104 ( 1.141 -0.000 2.207) 2.484 4.193 ( 3.222 -0.000 -2.301) 3.959 4.478 ( -1.724 0.000 -7.688) 7.879 5.107 ( -2.501 0.000 7.821) 8.211 5.451 ( -1.000 0.000 -1.870) 2.121 ======================= Grid point 154 (56/105) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 5.543 5.352 7.492) 10.747 0.881 ( 2.318 1.373 0.472) 2.735 0.926 ( 3.834 -2.841 4.773) 6.750 1.029 ( 0.436 -1.207 1.153) 1.726 1.079 ( -0.215 -1.157 1.056) 1.581 1.497 ( 0.453 -0.399 -4.669) 4.708 1.638 ( -12.164 -1.097 6.402) 13.789 1.911 ( -8.021 -2.564 2.133) 8.687 2.179 ( 0.331 3.073 2.567) 4.018 2.240 ( 7.153 -0.824 0.456) 7.215 2.258 ( 2.034 2.836 -0.073) 3.491 2.430 ( 1.160 -2.414 0.633) 2.752 2.663 ( 2.514 -1.083 -8.447) 8.879 2.769 ( 7.309 -1.874 -1.489) 7.691 3.067 ( -0.915 2.406 -2.585) 3.648 3.172 ( 4.391 3.461 -4.902) 7.436 3.420 ( 0.063 1.264 2.438) 2.747 3.475 ( -0.881 -5.097 1.730) 5.455 3.777 ( -1.615 -0.909 3.781) 4.211 4.070 ( -1.480 2.742 1.456) 3.439 4.236 ( -0.002 -1.299 -2.531) 2.845 4.452 ( -2.346 -0.630 -6.727) 7.152 5.059 ( -1.414 2.410 7.849) 8.331 5.452 ( -0.886 -1.233 -2.638) 3.044 ======================= Grid point 155 (57/105) ======================= q-point: ( 0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 4.281 2.730 1.414) 5.270 0.880 ( 2.573 2.603 -1.437) 3.932 0.969 ( -0.088 0.936 2.760) 2.916 1.047 ( 0.792 -0.923 1.975) 2.319 1.093 ( -0.402 -0.928 1.684) 1.964 1.495 ( -5.474 -0.365 0.432) 5.504 1.525 ( -5.932 -1.440 1.170) 6.215 1.876 ( -6.713 -3.436 0.583) 7.564 2.092 ( -3.044 3.863 4.460) 6.639 2.241 ( 2.099 2.063 2.432) 3.818 2.327 ( 4.242 -1.378 0.900) 4.550 2.481 ( -0.080 -3.074 -1.390) 3.374 2.710 ( 2.689 0.283 -6.767) 7.287 2.903 ( 7.911 -2.144 -3.981) 9.112 3.028 ( 0.643 2.197 -4.231) 4.810 3.184 ( 7.292 3.189 -3.506) 8.696 3.409 ( 1.265 1.098 3.736) 4.095 3.554 ( 0.381 -4.442 1.479) 4.697 3.757 ( -2.941 0.068 2.830) 4.082 3.998 ( -3.088 2.731 1.319) 4.328 4.220 ( -2.930 0.344 -1.386) 3.259 4.460 ( -1.109 -2.603 -5.689) 6.353 5.009 ( -0.480 2.212 7.137) 7.487 5.464 ( -0.392 -1.240 -3.873) 4.085 ======================= Grid point 156 (58/105) ======================= q-point: (-0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 2.019 2.894 -3.946) 5.294 0.855 ( 1.718 3.482 -3.409) 5.167 0.906 ( -3.081 4.090 5.403) 7.444 1.066 ( 0.281 -0.216 1.364) 1.409 1.103 ( 0.790 -0.185 1.037) 1.317 1.418 ( -6.142 -1.634 5.484) 8.395 1.522 ( -0.179 -0.386 -5.030) 5.047 1.847 ( -4.867 -1.447 -2.174) 5.523 2.017 ( -1.535 1.679 4.477) 5.022 2.242 ( 1.481 0.667 4.861) 5.125 2.385 ( 2.067 -1.431 1.430) 2.892 2.543 ( 0.043 -4.867 -1.958) 5.247 2.700 ( 0.909 3.485 -3.179) 4.804 2.975 ( 0.774 1.788 -10.245) 10.429 3.024 ( 3.060 -0.466 -1.600) 3.485 3.229 ( 6.799 4.210 -1.910) 8.222 3.423 ( 3.055 -0.955 5.451) 6.321 3.623 ( 1.273 -3.040 1.525) 3.631 3.710 ( -5.071 -0.516 0.892) 5.175 3.915 ( -2.858 2.899 1.544) 4.354 4.188 ( -1.960 -0.465 0.955) 2.229 4.492 ( -0.419 -2.111 -5.266) 5.688 4.980 ( -0.070 0.948 6.363) 6.433 5.483 ( 0.095 -1.319 -4.976) 5.149 ======================= Grid point 157 (59/105) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( -0.000 6.982 -6.229) 9.357 0.788 ( -0.000 6.799 9.407) 11.607 0.826 ( -0.000 1.274 -6.057) 6.189 1.067 ( -0.000 0.111 1.577) 1.581 1.110 ( -0.000 0.211 -0.065) 0.221 1.411 ( 0.000 -1.784 4.416) 4.763 1.523 ( -0.000 0.141 -5.584) 5.586 1.807 ( -0.000 2.516 -4.032) 4.752 2.006 ( 0.000 -1.466 3.461) 3.758 2.249 ( 0.000 -0.225 5.927) 5.931 2.429 ( 0.000 -2.577 1.889) 3.195 2.632 ( 0.000 -5.179 -3.418) 6.205 2.632 ( -0.000 4.729 -0.145) 4.731 2.933 ( -0.000 2.591 -9.036) 9.400 3.028 ( -0.000 4.795 0.472) 4.818 3.189 ( -0.000 2.812 -1.868) 3.376 3.511 ( 0.000 -4.267 4.852) 6.461 3.671 ( 0.000 -1.532 -0.697) 1.683 3.690 ( 0.000 -3.141 1.837) 3.639 3.848 ( -0.000 2.860 1.157) 3.085 4.184 ( -0.000 0.025 2.429) 2.429 4.510 ( 0.000 -0.421 -5.352) 5.369 4.978 ( 0.000 -0.779 6.304) 6.352 5.507 ( 0.000 -1.507 -5.620) 5.819 ======================= Grid point 162 (60/105) ======================= q-point: ( 0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 3.444 -0.000 6.029) 6.944 0.911 ( 3.017 -0.000 5.686) 6.437 0.930 ( 4.402 -0.000 4.829) 6.534 1.015 ( -1.000 0.000 0.097) 1.005 1.063 ( -0.882 0.000 0.246) 0.916 1.477 ( -12.221 0.000 8.263) 14.752 1.500 ( 0.561 -0.000 -4.236) 4.273 1.808 ( -5.574 0.000 1.080) 5.678 2.226 ( -0.617 0.000 1.716) 1.823 2.231 ( -1.575 0.000 5.213) 5.446 2.303 ( 1.168 -0.000 -0.288) 1.202 2.444 ( 2.571 -0.000 -1.744) 3.107 2.678 ( 2.349 -0.000 -9.660) 9.941 2.866 ( 10.150 -0.000 -1.513) 10.262 3.077 ( -0.647 0.000 -4.059) 4.110 3.288 ( 7.726 -0.000 -3.638) 8.540 3.421 ( 0.818 -0.000 2.139) 2.290 3.432 ( 0.338 -0.000 0.930) 0.989 3.753 ( -1.468 0.000 5.029) 5.239 4.060 ( -3.899 0.000 1.723) 4.263 4.222 ( -1.107 0.000 -4.756) 4.883 4.412 ( -2.868 0.000 -6.915) 7.486 5.064 ( -1.099 0.000 7.991) 8.066 5.432 ( -0.489 0.000 -2.003) 2.062 ======================= Grid point 163 (61/105) ======================= q-point: ( 0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 2.383 4.661 5.316) 7.460 0.946 ( 2.639 1.336 1.316) 3.238 0.981 ( -0.676 1.331 1.394) 2.043 1.032 ( 1.747 -3.240 4.690) 5.962 1.063 ( -0.821 -1.405 0.781) 1.805 1.362 ( -8.230 -1.355 8.624) 11.997 1.508 ( 0.322 -0.288 -4.218) 4.240 1.774 ( -3.071 -1.849 0.037) 3.584 2.131 ( -1.942 4.809 5.074) 7.256 2.286 ( 0.535 -2.561 2.366) 3.527 2.301 ( 0.082 -0.226 1.832) 1.848 2.461 ( 0.426 -0.055 -2.547) 2.583 2.717 ( 1.304 -1.696 -9.385) 9.625 2.977 ( 6.579 -0.347 -4.265) 7.848 3.058 ( -0.496 1.276 -2.753) 3.074 3.334 ( 7.283 3.476 -2.189) 8.361 3.429 ( -0.287 0.698 0.908) 1.180 3.492 ( 1.741 -4.429 0.610) 4.798 3.731 ( -1.994 0.352 5.166) 5.549 3.999 ( -2.963 1.883 1.772) 3.932 4.193 ( -2.511 0.519 -4.662) 5.321 4.405 ( -1.041 -2.185 -6.371) 6.815 5.038 ( -0.407 1.830 7.742) 7.966 5.439 ( -0.227 -1.206 -2.586) 2.863 ======================= Grid point 164 (62/105) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( -0.000 3.055 0.682) 3.130 0.931 ( -0.000 3.179 -1.207) 3.400 0.935 ( -0.000 2.586 4.795) 5.448 1.067 ( 0.000 -0.220 0.738) 0.770 1.093 ( 0.000 -1.788 2.943) 3.443 1.342 ( 0.000 -2.420 7.252) 7.645 1.516 ( 0.000 -0.398 -4.696) 4.712 1.788 ( 0.000 -2.251 -0.949) 2.443 2.050 ( -0.000 3.608 5.115) 6.259 2.270 ( -0.000 1.766 3.223) 3.676 2.361 ( 0.000 -3.387 2.261) 4.072 2.476 ( 0.000 -2.284 -2.210) 3.178 2.741 ( -0.000 0.321 -7.554) 7.561 3.009 ( -0.000 1.323 -10.786) 10.867 3.038 ( -0.000 0.347 1.716) 1.751 3.347 ( -0.000 3.701 -2.624) 4.537 3.413 ( 0.000 -1.133 2.915) 3.128 3.571 ( 0.000 -4.107 0.739) 4.173 3.697 ( -0.000 1.823 3.772) 4.189 3.942 ( -0.000 2.719 2.202) 3.499 4.170 ( -0.000 0.080 -2.071) 2.072 4.445 ( 0.000 -3.109 -5.778) 6.562 5.004 ( -0.000 1.948 7.054) 7.318 5.460 ( 0.000 -1.475 -3.806) 4.082 ======================= Grid point 172 (63/105) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 0.000 -0.000 5.451) 5.451 0.960 ( 0.000 -0.000 4.792) 4.792 0.990 ( 0.000 -0.000 0.131) 0.131 1.006 ( -0.000 0.000 5.037) 5.037 1.040 ( 0.000 -0.000 -0.388) 0.388 1.297 ( 0.000 -0.000 10.153) 10.153 1.508 ( 0.000 -0.000 -3.936) 3.936 1.741 ( 0.000 -0.000 -0.262) 0.262 2.200 ( 0.000 -0.000 6.916) 6.916 2.204 ( 0.000 -0.000 2.485) 2.485 2.320 ( 0.000 -0.000 0.180) 0.180 2.466 ( 0.000 -0.000 -2.911) 2.911 2.708 ( 0.000 -0.000 -9.528) 9.528 3.022 ( 0.000 -0.000 -9.827) 9.827 3.060 ( -0.000 0.000 2.852) 2.852 3.415 ( -0.000 0.000 -2.560) 2.560 3.446 ( 0.000 -0.000 0.139) 0.139 3.452 ( 0.000 -0.000 0.522) 0.522 3.722 ( -0.000 0.000 6.187) 6.187 3.994 ( -0.000 0.000 1.643) 1.643 4.180 ( 0.000 -0.000 -6.224) 6.224 4.379 ( 0.000 -0.000 -6.584) 6.584 5.052 ( 0.000 -0.000 7.966) 7.966 5.427 ( 0.000 -0.000 -2.038) 2.038 ======================= Grid point 201 (64/105) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 0.000 0.000 9.964) 9.964 0.916 ( 0.000 0.000 5.131) 5.131 0.917 ( 0.000 0.000 7.658) 7.658 0.921 ( 0.000 0.000 -5.603) 5.603 0.956 ( 0.000 0.000 6.788) 6.788 1.338 ( 0.000 0.000 -7.990) 7.990 1.473 ( 0.000 0.000 -0.506) 0.506 1.515 ( 0.000 0.000 -2.417) 2.417 2.154 ( 0.000 0.000 0.813) 0.813 2.349 ( 0.000 0.000 -0.307) 0.307 2.361 ( 0.000 0.000 -9.059) 9.059 2.377 ( 0.000 0.000 -1.120) 1.120 2.723 ( 0.000 0.000 10.132) 10.132 2.733 ( 0.000 0.000 5.515) 5.515 2.932 ( 0.000 0.000 -4.388) 4.388 3.198 ( 0.000 0.000 -11.158) 11.158 3.775 ( 0.000 0.000 3.315) 3.315 3.825 ( 0.000 0.000 0.927) 0.927 3.844 ( 0.000 0.000 2.422) 2.422 3.908 ( 0.000 0.000 -0.348) 0.348 3.916 ( 0.000 0.000 9.099) 9.099 4.296 ( 0.000 0.000 -9.874) 9.874 5.312 ( 0.000 0.000 4.638) 4.638 5.449 ( 0.000 0.000 -2.469) 2.469 ======================= Grid point 202 (65/105) ======================= q-point: ( 0.12 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( 5.313 -3.017 8.503) 10.470 0.784 ( 2.207 9.165 9.453) 13.350 0.881 ( -1.180 3.558 -0.528) 3.785 0.968 ( 2.547 -1.694 -3.564) 4.697 1.052 ( 1.094 -5.253 6.771) 8.640 1.354 ( 0.256 -1.387 -7.504) 7.635 1.515 ( 6.638 -0.010 0.107) 6.639 1.579 ( 7.215 -2.623 -2.697) 8.137 2.151 ( 0.777 0.959 1.450) 1.904 2.312 ( -4.506 0.294 -0.176) 4.519 2.368 ( -2.913 -3.145 -3.618) 5.610 2.402 ( 0.715 -1.703 -5.628) 5.923 2.708 ( -2.397 0.660 7.070) 7.494 2.756 ( 0.024 -3.094 7.249) 7.882 2.930 ( 2.110 2.166 -4.117) 5.108 3.175 ( -3.140 0.663 -9.074) 9.625 3.675 ( -8.534 1.041 2.750) 9.026 3.712 ( -8.524 2.484 0.646) 8.902 3.880 ( 3.939 2.688 3.801) 6.098 3.917 ( 8.448 1.941 2.295) 8.966 4.065 ( 4.427 -6.465 3.014) 8.396 4.316 ( 0.416 -1.940 -8.689) 8.912 5.273 ( -0.947 3.598 5.624) 6.743 5.446 ( -0.712 0.118 -3.580) 3.652 ======================= Grid point 203 (66/105) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( 1.848 7.800 6.352) 10.227 0.785 ( 0.077 4.669 -1.274) 4.840 0.854 ( 5.796 -2.769 5.051) 8.172 1.027 ( 1.246 -2.350 -2.202) 3.453 1.120 ( 0.703 -1.873 4.827) 5.225 1.377 ( 0.133 -0.920 -7.067) 7.128 1.625 ( 11.008 -0.176 2.234) 11.233 1.752 ( 12.155 -3.533 -3.810) 13.219 2.147 ( 1.567 1.163 2.894) 3.491 2.252 ( -5.898 -0.807 1.857) 6.236 2.374 ( -6.184 -4.334 -0.950) 7.611 2.451 ( 2.134 -1.947 -7.874) 8.387 2.647 ( -4.116 2.178 4.985) 6.822 2.794 ( -3.869 -2.867 2.236) 5.309 2.921 ( 2.610 1.462 -1.466) 3.331 3.098 ( -5.427 2.467 -4.645) 7.557 3.559 ( -5.815 2.000 3.792) 7.224 3.628 ( -3.956 -1.779 -0.974) 4.445 3.877 ( 1.774 2.231 2.436) 3.750 3.960 ( 5.797 3.377 -0.048) 6.709 4.201 ( 3.538 -4.245 2.498) 6.064 4.362 ( 0.709 -2.755 -6.179) 6.802 5.195 ( -1.163 4.084 6.750) 7.975 5.423 ( -1.185 1.212 -5.236) 5.504 ======================= Grid point 204 (67/105) ======================= q-point: ( 0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 2.027 3.317 0.636) 3.939 0.698 ( -0.135 5.020 -5.096) 7.155 0.959 ( 3.001 -2.733 4.144) 5.801 1.064 ( 0.242 -1.093 -0.766) 1.357 1.138 ( 0.199 -0.168 4.492) 4.499 1.386 ( 0.011 -0.252 -7.035) 7.039 1.765 ( 10.727 -0.210 4.392) 11.593 1.949 ( 11.173 -2.416 -4.599) 12.322 2.153 ( 1.930 0.591 4.014) 4.493 2.200 ( -5.552 -1.384 2.719) 6.335 2.366 ( -6.697 -4.553 0.317) 8.105 2.469 ( -0.529 3.577 0.312) 3.630 2.581 ( -2.029 -1.631 -4.307) 5.032 2.750 ( -4.544 0.783 -5.541) 7.209 2.937 ( 0.599 0.053 -0.065) 0.605 2.987 ( -4.786 2.642 -2.151) 5.874 3.506 ( -1.234 -0.695 6.737) 6.884 3.645 ( -0.693 -2.642 -0.243) 2.742 3.852 ( -0.016 1.840 1.122) 2.155 3.953 ( 2.688 3.456 -2.422) 5.003 4.280 ( 1.699 -1.766 2.627) 3.593 4.412 ( 0.662 -2.085 -4.601) 5.094 5.128 ( -0.741 2.550 7.008) 7.494 5.388 ( -0.919 1.238 -6.307) 6.493 ======================= Grid point 205 (68/105) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( 0.000 -0.000 -3.130) 3.130 0.647 ( 0.000 0.000 -5.831) 5.831 1.002 ( 0.000 0.000 3.333) 3.333 1.072 ( 0.000 -0.000 -0.107) 0.107 1.140 ( 0.000 -0.000 4.636) 4.636 1.388 ( 0.000 0.000 -7.062) 7.062 1.842 ( 0.000 -0.000 5.397) 5.397 2.049 ( 0.000 -0.000 -4.603) 4.603 2.167 ( 0.000 0.000 2.910) 2.910 2.171 ( -0.000 -0.000 3.603) 3.603 2.372 ( -0.000 -0.000 1.456) 1.456 2.395 ( 0.000 0.000 4.022) 4.022 2.606 ( 0.000 -0.000 -7.367) 7.367 2.703 ( 0.000 0.000 -9.136) 9.136 2.926 ( 0.000 -0.000 -0.796) 0.796 2.941 ( 0.000 -0.000 -1.944) 1.944 3.516 ( 0.000 0.000 8.801) 8.801 3.665 ( 0.000 -0.000 0.850) 0.850 3.835 ( 0.000 0.000 0.372) 0.372 3.936 ( 0.000 -0.000 -3.732) 3.732 4.304 ( 0.000 -0.000 2.865) 2.865 4.434 ( 0.000 -0.000 -4.285) 4.285 5.102 ( 0.000 -0.000 6.950) 6.950 5.371 ( 0.000 -0.000 -6.663) 6.663 ======================= Grid point 211 (69/105) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 7.385 -0.000 5.763) 9.368 0.888 ( -0.610 0.000 -0.735) 0.955 0.940 ( 1.416 -0.000 9.383) 9.489 0.955 ( 2.956 -0.000 3.943) 4.928 1.027 ( 3.518 -0.000 1.942) 4.018 1.349 ( 0.901 -0.000 -7.582) 7.635 1.637 ( 12.145 -0.000 -0.090) 12.145 1.677 ( 13.156 -0.000 -2.196) 13.338 2.169 ( 0.705 -0.000 0.783) 1.053 2.264 ( -6.620 0.000 -0.804) 6.669 2.269 ( -5.206 0.000 0.884) 5.280 2.396 ( 0.659 -0.000 -7.261) 7.291 2.661 ( -4.257 0.000 8.406) 9.423 2.752 ( 0.502 -0.000 4.210) 4.240 2.984 ( 3.186 -0.000 -4.476) 5.494 3.129 ( -4.948 0.000 -9.131) 10.385 3.586 ( -6.979 0.000 2.066) 7.278 3.628 ( -8.419 0.000 0.331) 8.426 3.912 ( -0.250 0.000 9.034) 9.037 4.043 ( 7.648 -0.000 2.557) 8.065 4.079 ( 6.140 -0.000 0.118) 6.141 4.308 ( 1.001 -0.000 -9.718) 9.769 5.287 ( -1.904 0.000 5.065) 5.411 5.434 ( -1.115 0.000 -2.654) 2.879 ======================= Grid point 212 (70/105) ======================= q-point: ( 0.25 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( 3.675 5.409 5.630) 8.629 0.857 ( 1.097 3.599 1.498) 4.050 0.907 ( 4.557 1.290 4.703) 6.675 1.018 ( 1.499 -1.172 -0.507) 1.969 1.099 ( 2.116 -2.841 4.572) 5.783 1.368 ( 0.838 -0.689 -7.006) 7.089 1.776 ( 11.423 0.674 1.902) 11.600 1.871 ( 14.475 -1.749 -2.765) 14.840 2.163 ( -2.700 -0.404 1.385) 3.061 2.181 ( -3.879 0.087 1.269) 4.082 2.242 ( -3.515 -1.968 1.398) 4.264 2.428 ( 1.107 -2.717 -7.916) 8.442 2.609 ( -5.122 0.208 6.371) 8.177 2.740 ( -1.733 0.457 2.639) 3.191 2.992 ( 2.432 2.733 -4.576) 5.858 3.069 ( -3.992 0.908 -5.560) 6.904 3.519 ( -4.417 0.529 2.087) 4.913 3.547 ( -4.629 -1.662 -0.336) 4.930 3.907 ( -0.255 0.517 6.965) 6.989 4.067 ( 3.420 3.381 0.749) 4.867 4.186 ( 3.691 -3.614 0.760) 5.222 4.333 ( 0.647 -1.625 -7.717) 7.913 5.236 ( -1.888 2.972 5.985) 6.944 5.419 ( -1.377 0.243 -3.664) 3.922 ======================= Grid point 213 (71/105) ======================= q-point: ( 0.38 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 3.809 8.225 4.069) 9.936 0.799 ( 1.486 5.711 -1.444) 6.076 0.968 ( 3.552 -1.274 3.182) 4.936 1.052 ( 0.841 -1.226 -0.539) 1.581 1.141 ( 0.740 -0.487 4.124) 4.218 1.385 ( 0.497 -0.286 -6.769) 6.793 1.847 ( -0.236 0.105 4.901) 4.907 2.016 ( 2.462 -1.523 -3.268) 4.366 2.159 ( 3.148 -0.191 2.059) 3.766 2.173 ( 1.511 -0.874 0.891) 1.960 2.250 ( 0.171 -1.763 3.669) 4.074 2.502 ( 2.174 -2.806 -8.776) 9.467 2.524 ( -4.406 1.364 4.146) 6.202 2.713 ( -1.197 0.218 -2.454) 2.739 2.974 ( 0.388 2.070 -3.655) 4.219 3.004 ( 0.203 3.224 -1.960) 3.778 3.481 ( -1.144 -0.722 3.976) 4.200 3.573 ( -1.024 -4.640 -0.790) 4.816 3.878 ( -1.033 2.132 4.471) 5.060 4.032 ( 0.526 3.814 -1.252) 4.049 4.259 ( 0.349 -2.418 1.137) 2.695 4.373 ( -0.253 -2.903 -5.233) 5.989 5.164 ( -1.172 3.237 6.734) 7.563 5.394 ( -1.072 0.861 -5.139) 5.320 ======================= Grid point 214 (72/105) ======================= q-point: ( 0.50 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( 3.216 6.022 -0.721) 6.864 0.720 ( 2.035 6.316 -4.107) 7.804 1.011 ( 1.210 -0.008 3.099) 3.327 1.072 ( 0.543 -0.385 0.181) 0.690 1.145 ( 0.370 0.351 4.480) 4.509 1.390 ( 0.312 0.089 -6.838) 6.845 1.776 ( -9.741 0.144 5.945) 11.413 1.984 ( -8.692 -0.615 -3.973) 9.577 2.165 ( -0.368 1.440 4.916) 5.135 2.240 ( 5.809 0.961 1.804) 6.159 2.320 ( 3.897 -3.832 4.206) 6.897 2.478 ( 2.850 1.517 -0.016) 3.228 2.576 ( -0.054 -2.631 -6.871) 7.358 2.721 ( 3.197 -0.012 -8.684) 9.254 2.937 ( 1.102 1.506 -0.461) 1.923 3.000 ( 5.160 2.099 -2.534) 6.120 3.507 ( 0.788 -1.796 6.803) 7.080 3.637 ( -0.304 -3.333 0.180) 3.352 3.826 ( -1.967 1.390 2.214) 3.272 3.965 ( -1.313 3.696 -2.659) 4.739 4.280 ( -1.820 -1.573 2.325) 3.345 4.410 ( -0.857 -2.259 -4.633) 5.225 5.114 ( -0.339 1.696 6.926) 7.138 5.373 ( -0.239 0.420 -6.239) 6.258 ======================= Grid point 215 (73/105) ======================= q-point: (-0.38 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( 1.213 4.551 -2.549) 5.355 0.675 ( 1.767 1.435 -6.014) 6.430 0.983 ( -1.543 3.274 4.905) 6.096 1.079 ( 0.477 0.515 -0.061) 0.705 1.145 ( 0.540 0.379 4.680) 4.726 1.392 ( 0.355 0.193 -6.878) 6.889 1.644 ( -10.169 0.621 5.338) 11.502 1.856 ( -10.013 2.071 -5.098) 11.425 2.129 ( -1.756 0.599 6.325) 6.592 2.286 ( 4.797 0.927 2.954) 5.709 2.417 ( 1.136 -3.199 0.130) 3.397 2.503 ( 4.837 2.321 -1.131) 5.483 2.600 ( 0.405 -1.244 -4.320) 4.514 2.765 ( 1.757 -1.295 -8.514) 8.790 2.973 ( 5.059 -0.037 1.465) 5.266 3.049 ( 7.346 1.562 -1.830) 7.730 3.533 ( 1.852 0.049 7.604) 7.827 3.666 ( 0.486 -0.784 0.587) 1.094 3.805 ( -3.198 -2.324 0.245) 3.961 3.892 ( -3.139 1.746 -2.801) 4.555 4.271 ( -2.150 -0.231 3.087) 3.769 4.419 ( -0.923 -0.118 -4.776) 4.866 5.106 ( 0.252 -0.781 7.069) 7.116 5.379 ( 0.494 -0.883 -6.726) 6.802 ======================= Grid point 216 (74/105) ======================= q-point: (-0.25 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 0.094 -0.888 1.655) 1.880 0.710 ( 0.501 -3.799 -5.750) 6.910 0.877 ( -2.984 6.144 7.848) 10.404 1.059 ( -0.116 2.328 -1.356) 2.697 1.141 ( 0.370 0.997 4.547) 4.670 1.391 ( 0.349 0.603 -6.935) 6.970 1.533 ( -5.943 0.833 3.523) 6.959 1.699 ( -6.810 4.073 -4.721) 9.233 2.114 ( -0.945 -0.738 5.101) 5.240 2.325 ( 3.918 0.718 2.871) 4.910 2.433 ( -2.089 0.046 -6.118) 6.465 2.505 ( 3.505 3.718 -2.581) 5.724 2.642 ( 1.171 -2.462 1.710) 3.218 2.813 ( 0.360 -3.243 -5.278) 6.205 2.974 ( 2.357 6.645 5.476) 8.928 3.123 ( 4.456 -1.575 -2.204) 5.215 3.598 ( 6.648 -2.457 4.385) 8.335 3.688 ( 2.754 -0.017 -0.380) 2.780 3.802 ( -4.821 -2.967 0.191) 5.664 3.834 ( -5.778 -0.943 -1.307) 5.999 4.231 ( -1.519 2.637 3.299) 4.489 4.395 ( -0.462 1.925 -5.378) 5.731 5.143 ( 0.418 -3.213 7.201) 7.896 5.409 ( 0.572 -1.769 -6.440) 6.703 ======================= Grid point 217 (75/105) ======================= q-point: (-0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( 0.000 -7.631 7.252) 10.527 0.743 ( -0.000 6.929 9.711) 11.929 0.797 ( 0.000 -6.179 -2.927) 6.837 1.006 ( -0.000 3.801 -3.410) 5.107 1.114 ( -0.000 2.870 5.215) 5.953 1.377 ( -0.000 1.317 -7.127) 7.247 1.484 ( -0.000 0.723 1.426) 1.599 1.589 ( -0.000 3.996 -3.506) 5.316 2.126 ( 0.000 -1.292 3.143) 3.398 2.348 ( -0.000 0.267 2.902) 2.914 2.397 ( -0.000 1.568 -9.402) 9.532 2.464 ( -0.000 4.046 -2.633) 4.827 2.691 ( 0.000 -2.382 4.280) 4.898 2.856 ( -0.000 7.867 8.902) 11.880 2.872 ( 0.000 -3.401 -4.267) 5.456 3.177 ( 0.000 -1.545 -5.675) 5.882 3.725 ( 0.000 -2.916 3.860) 4.838 3.738 ( 0.000 -2.939 0.160) 2.943 3.795 ( 0.000 -1.955 -0.236) 1.969 3.796 ( 0.000 -1.873 0.490) 1.936 4.150 ( -0.000 5.994 3.706) 7.047 4.353 ( -0.000 2.716 -6.780) 7.304 5.210 ( 0.000 -4.466 6.778) 8.117 5.439 ( 0.000 -1.326 -5.313) 5.476 ======================= Grid point 220 (76/105) ======================= q-point: ( 0.25 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 4.705 -0.000 2.852) 5.502 0.900 ( 1.663 -0.000 1.302) 2.112 0.986 ( 2.208 -0.000 6.073) 6.462 1.017 ( 1.521 -0.000 1.198) 1.937 1.092 ( 1.894 -0.000 4.230) 4.635 1.376 ( 1.188 -0.000 -6.629) 6.735 1.841 ( -2.203 0.000 4.589) 5.090 1.985 ( 0.372 -0.000 -2.290) 2.320 2.139 ( 5.870 -0.000 2.139) 6.247 2.169 ( 4.670 -0.000 0.290) 4.679 2.249 ( 2.679 -0.000 0.812) 2.799 2.415 ( 1.124 -0.000 -5.539) 5.652 2.553 ( -4.214 0.000 4.268) 5.998 2.729 ( -1.175 0.000 0.662) 1.349 3.030 ( -2.407 0.000 -4.886) 5.447 3.058 ( 3.484 -0.000 -5.102) 6.178 3.474 ( -2.724 0.000 0.654) 2.802 3.482 ( -3.650 0.000 0.482) 3.682 3.906 ( -0.237 0.000 8.964) 8.967 4.148 ( 0.760 -0.000 2.280) 2.403 4.161 ( 1.303 -0.000 -1.832) 2.248 4.322 ( -0.798 0.000 -8.185) 8.223 5.237 ( -1.991 0.000 5.805) 6.137 5.404 ( -1.209 0.000 -3.012) 3.246 ======================= Grid point 221 (77/105) ======================= q-point: ( 0.38 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( 3.613 6.430 3.963) 8.373 0.900 ( 2.762 3.467 1.420) 4.655 0.996 ( 2.362 0.104 2.557) 3.483 1.042 ( 0.560 -1.132 -0.060) 1.264 1.133 ( 0.911 -1.645 5.117) 5.452 1.390 ( 0.966 -0.066 -6.273) 6.347 1.765 ( -9.869 -0.642 6.407) 11.784 1.928 ( -8.553 -1.830 -0.952) 8.798 2.222 ( 3.751 1.388 1.806) 4.388 2.254 ( 9.197 0.138 0.715) 9.225 2.278 ( 3.011 0.741 2.090) 3.740 2.456 ( 0.366 -2.601 -1.387) 2.970 2.511 ( -1.165 -0.061 -2.323) 2.600 2.733 ( 2.869 0.328 -3.685) 4.682 3.002 ( 0.124 1.461 -2.335) 2.757 3.088 ( 5.257 2.634 -4.172) 7.210 3.456 ( -1.065 -0.660 1.263) 1.779 3.487 ( -0.833 -4.103 -0.274) 4.196 3.894 ( -0.701 1.182 7.825) 7.945 4.089 ( -1.347 3.729 0.012) 3.965 4.208 ( -1.780 -2.826 -0.595) 3.393 4.318 ( -2.045 -2.166 -6.877) 7.495 5.196 ( -1.292 2.283 6.354) 6.874 5.390 ( -0.895 0.216 -3.799) 3.909 ======================= Grid point 222 (78/105) ======================= q-point: ( 0.50 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 3.306 8.170 2.435) 9.143 0.858 ( 3.122 6.189 -0.852) 6.984 1.019 ( 0.446 -0.455 2.366) 2.451 1.068 ( 0.528 -1.102 0.102) 1.226 1.155 ( 0.789 -0.085 4.964) 5.027 1.399 ( 0.644 0.235 -6.283) 6.320 1.648 ( -10.430 -0.395 7.153) 12.653 1.856 ( -8.285 -1.695 -2.697) 8.876 2.196 ( -1.029 3.135 5.729) 6.612 2.302 ( 2.936 0.157 3.581) 4.633 2.342 ( 4.430 -0.744 0.162) 4.495 2.474 ( -0.772 -2.326 1.993) 3.158 2.555 ( 2.102 -1.962 -8.200) 8.689 2.769 ( 2.969 0.636 -9.559) 10.029 2.998 ( 4.115 1.760 1.142) 4.619 3.119 ( 7.834 2.841 -3.675) 9.108 3.478 ( 0.373 -2.376 3.268) 4.058 3.562 ( -0.122 -5.072 -0.720) 5.124 3.843 ( -1.877 3.243 5.835) 6.934 4.005 ( -2.321 3.827 -0.865) 4.559 4.213 ( -3.485 -2.578 0.737) 4.397 4.346 ( -1.517 -3.648 -5.788) 7.008 5.144 ( -0.502 2.517 6.795) 7.263 5.377 ( -0.341 0.379 -5.128) 5.154 ======================= Grid point 223 (79/105) ======================= q-point: (-0.38 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 1.809 7.612 -0.994) 7.887 0.778 ( 2.035 7.268 -3.687) 8.401 1.011 ( -0.769 1.478 4.580) 4.874 1.086 ( 0.331 -0.400 0.378) 0.642 1.161 ( 0.754 0.492 4.732) 4.817 1.401 ( 0.583 0.262 -6.455) 6.486 1.547 ( -6.487 -0.138 6.748) 9.362 1.783 ( -5.466 0.511 -4.518) 7.111 2.135 ( -1.081 2.236 7.447) 7.851 2.336 ( 2.439 -0.160 4.484) 5.107 2.389 ( 0.700 -1.498 -1.680) 2.357 2.526 ( 0.651 -3.677 1.420) 3.995 2.591 ( 0.931 -0.085 -7.085) 7.146 2.772 ( 0.247 0.719 -10.084) 10.112 3.038 ( 4.557 0.512 2.305) 5.132 3.175 ( 6.917 2.343 -3.610) 8.146 3.528 ( 0.697 -3.056 4.958) 5.866 3.636 ( 0.372 -3.958 -0.463) 4.002 3.757 ( -3.191 3.128 4.164) 6.108 3.915 ( -1.978 4.015 -1.651) 4.771 4.222 ( -1.988 -2.578 2.606) 4.170 4.386 ( -0.750 -2.653 -5.513) 6.164 5.110 ( -0.040 1.149 7.007) 7.101 5.373 ( 0.090 -0.212 -6.276) 6.280 ======================= Grid point 224 (80/105) ======================= q-point: (-0.25 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( -0.000 5.940 -2.265) 6.357 0.702 ( -0.000 2.608 -6.014) 6.555 0.954 ( -0.000 4.804 7.271) 8.715 1.086 ( -0.000 0.810 0.006) 0.810 1.157 ( -0.000 0.598 4.500) 4.540 1.401 ( -0.000 0.343 -6.887) 6.895 1.506 ( -0.000 0.344 5.333) 5.345 1.718 ( -0.000 3.034 -5.138) 5.967 2.106 ( -0.000 0.542 6.892) 6.913 2.357 ( 0.000 -0.047 5.425) 5.426 2.410 ( 0.000 -0.999 -5.222) 5.317 2.576 ( -0.000 2.293 -5.110) 5.601 2.596 ( 0.000 -3.754 1.110) 3.915 2.774 ( 0.000 -1.272 -7.123) 7.236 3.062 ( -0.000 1.029 2.788) 2.972 3.167 ( -0.000 3.468 -1.172) 3.661 3.603 ( 0.000 -4.405 4.451) 6.262 3.685 ( -0.000 1.199 2.567) 2.833 3.705 ( 0.000 -3.743 -0.421) 3.767 3.837 ( -0.000 3.757 -2.409) 4.463 4.239 ( 0.000 -0.578 3.329) 3.379 4.406 ( 0.000 -0.286 -5.258) 5.266 5.110 ( 0.000 -1.113 7.186) 7.272 5.386 ( 0.000 -1.249 -6.791) 6.905 ======================= Grid point 229 (81/105) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 3.023 -0.000 2.399) 3.859 0.984 ( 3.243 -0.000 2.425) 4.050 1.020 ( -1.033 0.000 0.403) 1.109 1.029 ( 0.967 -0.000 0.849) 1.286 1.127 ( 1.430 -0.000 7.633) 7.766 1.403 ( 1.049 -0.000 -5.795) 5.889 1.635 ( -10.220 0.000 7.620) 12.748 1.813 ( -7.460 0.000 -1.101) 7.541 2.264 ( 0.911 -0.000 2.293) 2.468 2.318 ( 1.867 -0.000 1.743) 2.554 2.329 ( 3.384 -0.000 2.635) 4.289 2.434 ( -1.107 0.000 1.959) 2.250 2.509 ( 1.544 -0.000 -6.412) 6.595 2.778 ( 3.644 -0.000 -7.641) 8.465 3.032 ( 3.261 -0.000 0.436) 3.290 3.196 ( 8.096 -0.000 -5.625) 9.858 3.441 ( -0.223 0.000 0.193) 0.295 3.445 ( 0.067 -0.000 0.324) 0.331 3.898 ( -0.579 0.000 9.337) 9.355 4.092 ( -4.383 0.000 1.604) 4.667 4.152 ( -2.538 0.000 -2.693) 3.700 4.266 ( -2.545 0.000 -8.164) 8.552 5.201 ( -0.947 0.000 6.267) 6.338 5.382 ( -0.576 0.000 -3.249) 3.299 ======================= Grid point 230 (82/105) ======================= q-point: ( 0.50 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 1.927 5.773 3.289) 6.918 0.974 ( 2.530 3.703 1.591) 4.758 1.008 ( -0.781 -0.401 1.355) 1.615 1.048 ( -0.143 -1.522 -0.591) 1.639 1.159 ( 1.210 -0.981 6.700) 6.878 1.411 ( 0.662 0.284 -5.665) 5.710 1.533 ( -6.861 -0.420 8.450) 10.893 1.753 ( -4.484 -1.292 -2.485) 5.287 2.235 ( -0.916 3.045 5.099) 6.009 2.331 ( 1.563 0.215 2.917) 3.316 2.366 ( 1.289 -0.954 1.551) 2.231 2.427 ( -1.134 -1.391 2.138) 2.791 2.544 ( 1.153 -1.853 -8.074) 8.364 2.802 ( 0.988 0.593 -11.082) 11.142 3.074 ( 4.194 0.972 2.620) 5.039 3.260 ( 6.734 2.818 -5.320) 9.033 3.448 ( -0.410 -1.095 1.145) 1.636 3.491 ( 1.017 -3.962 -0.652) 4.142 3.871 ( -1.140 2.179 8.479) 8.828 4.024 ( -2.773 2.207 0.687) 3.610 4.129 ( -3.330 -2.133 -1.758) 4.328 4.272 ( -1.018 -3.021 -7.316) 7.981 5.176 ( -0.378 1.910 6.548) 6.831 5.377 ( -0.238 0.078 -3.881) 3.889 ======================= Grid point 231 (83/105) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( -0.000 8.162 2.193) 8.451 0.909 ( -0.000 6.535 -0.987) 6.609 1.011 ( 0.000 -0.495 3.118) 3.157 1.073 ( 0.000 -1.407 -0.212) 1.423 1.172 ( -0.000 0.178 5.259) 5.262 1.411 ( -0.000 0.327 -6.087) 6.096 1.498 ( 0.000 -0.601 8.379) 8.400 1.745 ( 0.000 -1.031 -3.687) 3.828 2.174 ( -0.000 3.353 7.235) 7.974 2.344 ( 0.000 -0.384 4.392) 4.409 2.381 ( 0.000 -0.311 -2.001) 2.025 2.464 ( 0.000 -3.654 3.120) 4.805 2.582 ( 0.000 -1.746 -8.163) 8.347 2.791 ( -0.000 1.212 -11.457) 11.521 3.082 ( -0.000 1.305 2.871) 3.154 3.263 ( -0.000 2.686 -5.530) 6.148 3.473 ( 0.000 -2.963 3.227) 4.381 3.567 ( 0.000 -4.503 -1.121) 4.640 3.809 ( -0.000 4.301 6.904) 8.134 3.963 ( -0.000 3.348 -0.247) 3.357 4.157 ( 0.000 -3.445 0.897) 3.560 4.325 ( 0.000 -3.959 -6.491) 7.603 5.139 ( -0.000 2.260 6.846) 7.210 5.374 ( -0.000 0.140 -5.147) 5.149 ======================= Grid point 239 (84/105) ======================= q-point: (-0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 0.000 -0.000 0.660) 0.660 1.012 ( -0.000 0.000 2.239) 2.239 1.027 ( 0.000 -0.000 2.742) 2.742 1.029 ( 0.000 -0.000 -0.715) 0.715 1.156 ( -0.000 0.000 8.294) 8.294 1.419 ( 0.000 -0.000 -5.350) 5.350 1.486 ( 0.000 -0.000 9.027) 9.027 1.715 ( 0.000 -0.000 -2.695) 2.695 2.260 ( -0.000 0.000 3.274) 3.274 2.343 ( 0.000 -0.000 2.154) 2.154 2.356 ( 0.000 -0.000 7.065) 7.065 2.412 ( 0.000 -0.000 -0.514) 0.514 2.533 ( 0.000 -0.000 -8.156) 8.156 2.813 ( 0.000 -0.000 -11.672) 11.672 3.111 ( 0.000 -0.000 3.207) 3.207 3.327 ( -0.000 0.000 -6.214) 6.214 3.450 ( 0.000 -0.000 0.200) 0.200 3.456 ( 0.000 -0.000 -0.013) 0.013 3.881 ( 0.000 -0.000 9.609) 9.609 4.022 ( -0.000 0.000 1.301) 1.301 4.086 ( 0.000 -0.000 -3.485) 3.485 4.241 ( 0.000 -0.000 -7.827) 7.827 5.190 ( 0.000 -0.000 6.404) 6.404 5.376 ( 0.000 -0.000 -3.318) 3.318 ======================= Grid point 268 (85/105) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 0.000 0.000 -8.186) 8.186 0.788 ( 0.000 0.000 8.186) 8.186 0.956 ( 0.000 0.000 -0.236) 0.236 0.956 ( 0.000 0.000 0.236) 0.236 1.162 ( 0.000 0.000 -10.326) 10.326 1.162 ( 0.000 0.000 10.326) 10.326 1.479 ( 0.000 0.000 -1.165) 1.165 1.479 ( 0.000 0.000 1.165) 1.165 2.217 ( 0.000 0.000 -5.600) 5.600 2.217 ( 0.000 0.000 5.600) 5.600 2.356 ( 0.000 0.000 -0.867) 0.867 2.356 ( 0.000 0.000 0.867) 0.867 2.838 ( 0.000 0.000 -5.292) 5.292 2.838 ( 0.000 0.000 5.292) 5.292 2.955 ( 0.000 0.000 -13.204) 13.204 2.955 ( 0.000 0.000 13.204) 13.204 3.821 ( 0.000 0.000 -1.358) 1.358 3.821 ( 0.000 0.000 1.358) 1.358 3.886 ( 0.000 0.000 -1.878) 1.878 3.886 ( 0.000 0.000 1.878) 1.878 4.105 ( 0.000 0.000 -10.028) 10.028 4.105 ( 0.000 0.000 10.028) 10.028 5.391 ( 0.000 0.000 -3.534) 3.534 5.391 ( 0.000 0.000 3.534) 3.534 ======================= Grid point 270 (86/105) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( 0.755 -1.051 -5.651) 5.797 0.828 ( 0.755 -1.051 5.651) 5.797 0.899 ( 3.161 5.478 -3.301) 7.134 0.899 ( 3.161 5.478 3.301) 7.134 1.199 ( 0.496 -2.757 -8.331) 8.789 1.199 ( 0.496 -2.757 8.331) 8.789 1.534 ( 7.011 -1.475 -1.809) 7.390 1.534 ( 7.011 -1.475 1.809) 7.390 2.222 ( 0.203 -0.387 -5.743) 5.759 2.222 ( 0.203 -0.387 5.743) 5.759 2.354 ( -2.601 -1.832 -1.534) 3.533 2.354 ( -2.601 -1.832 1.534) 3.533 2.818 ( -1.068 1.844 -4.525) 5.002 2.818 ( -1.068 1.844 4.525) 5.002 2.972 ( -0.790 -2.381 -10.807) 11.095 2.972 ( -0.790 -2.381 10.807) 11.095 3.710 ( -9.075 1.717 -1.050) 9.295 3.710 ( -9.075 1.717 1.050) 9.295 3.932 ( 7.777 4.136 -1.091) 8.875 3.932 ( 7.777 4.136 1.091) 8.875 4.161 ( 1.178 -5.174 -6.983) 8.771 4.161 ( 1.178 -5.174 6.983) 8.771 5.369 ( -0.795 1.978 -4.448) 4.933 5.369 ( -0.795 1.978 4.448) 4.933 ======================= Grid point 272 (87/105) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 0.552 8.748 -3.502) 9.439 0.735 ( 0.552 8.748 3.502) 9.439 0.959 ( 3.188 -3.175 -4.786) 6.569 0.959 ( 3.188 -3.175 4.786) 6.569 1.237 ( 0.284 -1.295 -7.080) 7.203 1.237 ( 0.284 -1.295 7.080) 7.203 1.680 ( 11.832 -2.058 -3.483) 12.505 1.680 ( 11.832 -2.058 3.483) 12.505 2.230 ( -0.681 -0.713 -4.717) 4.819 2.230 ( -0.681 -0.713 4.717) 4.819 2.359 ( -2.927 -3.107 -1.487) 4.520 2.359 ( -2.927 -3.107 1.487) 4.520 2.748 ( -3.607 3.452 -5.024) 7.083 2.748 ( -3.607 3.452 5.024) 7.083 2.991 ( -2.520 -1.603 -6.097) 6.789 2.991 ( -2.520 -1.603 6.097) 6.789 3.607 ( -4.906 -0.273 -1.452) 5.124 3.607 ( -4.906 -0.273 1.452) 5.124 3.932 ( 4.087 4.457 -2.688) 6.617 3.932 ( 4.087 4.457 2.688) 6.617 4.263 ( 1.960 -4.408 -4.072) 6.312 4.263 ( 1.960 -4.408 4.072) 6.312 5.316 ( -1.160 2.884 -5.909) 6.677 5.316 ( -1.160 2.884 5.909) 6.677 ======================= Grid point 274 (88/105) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 0.827 6.596 -3.419) 7.475 0.615 ( 0.827 6.596 3.419) 7.475 1.029 ( 1.276 -2.090 -2.831) 3.743 1.029 ( 1.276 -2.090 2.831) 3.743 1.250 ( 0.058 -0.267 -6.800) 6.805 1.250 ( 0.058 -0.267 6.800) 6.805 1.856 ( 11.337 -1.457 -4.900) 12.436 1.856 ( 11.337 -1.457 4.900) 12.436 2.222 ( -2.861 -0.953 -1.603) 3.416 2.222 ( -2.861 -0.953 1.603) 3.416 2.389 ( -0.530 -3.187 -3.730) 4.935 2.389 ( -0.530 -3.187 3.730) 4.935 2.632 ( -5.173 3.795 -5.853) 8.685 2.632 ( -5.173 3.795 5.853) 8.685 2.956 ( -3.143 0.957 -1.386) 3.566 2.956 ( -3.143 0.957 1.386) 3.566 3.610 ( -0.593 -3.283 -3.679) 4.966 3.610 ( -0.593 -3.283 3.679) 4.966 3.894 ( 1.397 4.033 -3.148) 5.303 3.894 ( 1.397 4.033 3.148) 5.303 4.337 ( 1.181 -2.282 -3.301) 4.183 4.337 ( 1.181 -2.282 3.301) 4.183 5.261 ( -0.842 2.105 -6.823) 7.190 5.261 ( -0.842 2.105 6.823) 7.190 ======================= Grid point 276 (89/105) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 0.000 -0.000 -2.466) 2.466 0.564 ( 0.000 -0.000 2.466) 2.466 1.054 ( 0.000 0.000 -1.844) 1.844 1.054 ( 0.000 -0.000 1.844) 1.844 1.252 ( 0.000 -0.000 -6.765) 6.765 1.252 ( 0.000 -0.000 6.765) 6.765 1.949 ( 0.000 -0.000 -5.541) 5.541 1.949 ( 0.000 0.000 5.541) 5.541 2.206 ( -0.000 -0.000 -0.463) 0.463 2.206 ( 0.000 -0.000 0.463) 0.463 2.428 ( 0.000 -0.000 -3.422) 3.422 2.428 ( 0.000 -0.000 3.422) 3.422 2.548 ( -0.000 0.000 -5.073) 5.073 2.548 ( 0.000 -0.000 5.073) 5.073 2.923 ( 0.000 -0.000 -0.372) 0.372 2.923 ( 0.000 0.000 0.372) 0.372 3.646 ( 0.000 -0.000 -3.753) 3.753 3.646 ( 0.000 -0.000 3.753) 3.753 3.861 ( 0.000 0.000 -2.997) 2.997 3.861 ( 0.000 0.000 2.997) 2.997 4.362 ( 0.000 -0.000 -3.281) 3.281 4.362 ( 0.000 -0.000 3.281) 3.281 5.238 ( 0.000 -0.000 -7.090) 7.090 5.238 ( 0.000 0.000 7.090) 7.090 ======================= Grid point 288 (90/105) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 3.013 -0.000 -3.917) 4.941 0.844 ( 3.013 -0.000 3.917) 4.941 0.988 ( 2.108 -0.000 -0.121) 2.111 0.988 ( 2.108 -0.000 0.121) 2.111 1.183 ( 1.762 -0.000 -9.621) 9.781 1.183 ( 1.762 -0.000 9.621) 9.781 1.645 ( 13.020 -0.000 -1.059) 13.063 1.645 ( 13.020 -0.000 1.059) 13.063 2.216 ( -1.136 0.000 -3.624) 3.798 2.216 ( -1.136 0.000 3.624) 3.798 2.299 ( -3.110 0.000 -2.635) 4.076 2.299 ( -3.110 0.000 2.635) 4.076 2.806 ( -3.656 0.000 -1.673) 4.020 2.806 ( -3.656 0.000 1.673) 4.020 2.953 ( 0.644 -0.000 -5.335) 5.374 2.953 ( 0.644 -0.000 5.335) 5.374 3.618 ( -8.067 0.000 -1.239) 8.161 3.618 ( -8.067 0.000 1.239) 8.161 4.060 ( 3.887 -0.000 -2.953) 4.882 4.060 ( 3.887 -0.000 2.953) 4.882 4.123 ( 3.316 -0.000 -8.548) 9.168 4.123 ( 3.316 -0.000 8.548) 9.168 5.372 ( -1.436 0.000 -3.797) 4.060 5.372 ( -1.436 0.000 3.797) 4.060 ======================= Grid point 290 (91/105) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( 1.802 3.823 -1.369) 4.442 0.856 ( 1.802 3.823 1.369) 4.442 0.986 ( 2.929 1.383 -2.674) 4.201 0.986 ( 2.929 1.383 2.674) 4.201 1.223 ( 1.446 -1.457 -7.685) 7.955 1.223 ( 1.446 -1.457 7.685) 7.955 1.819 ( 13.699 -0.589 -2.524) 13.942 1.819 ( 13.699 -0.589 2.524) 13.942 2.189 ( -4.005 -0.927 -0.821) 4.192 2.189 ( -4.005 -0.927 0.821) 4.192 2.297 ( 0.223 -1.654 -4.994) 5.266 2.297 ( 0.223 -1.655 4.994) 5.266 2.734 ( -5.656 1.876 -4.624) 7.543 2.734 ( -5.656 1.876 4.624) 7.543 2.968 ( 0.746 -0.207 -3.207) 3.300 2.968 ( 0.746 -0.207 3.207) 3.300 3.540 ( -4.795 -0.669 -0.477) 4.865 3.540 ( -4.795 -0.669 0.477) 4.865 4.035 ( 1.269 4.067 -4.865) 6.467 4.035 ( 1.269 4.067 4.865) 6.467 4.218 ( 2.455 -4.180 -3.424) 5.934 4.218 ( 2.455 -4.180 3.424) 5.934 5.338 ( -1.576 1.776 -4.713) 5.278 5.338 ( -1.576 1.776 4.713) 5.278 ======================= Grid point 292 (92/105) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 2.332 8.764 -1.947) 9.276 0.770 ( 2.332 8.764 1.947) 9.276 1.024 ( 2.098 -1.294 -2.314) 3.381 1.024 ( 2.098 -1.294 2.314) 3.381 1.250 ( 0.766 -0.299 -6.820) 6.870 1.250 ( 0.766 -0.300 6.820) 6.870 1.940 ( 2.338 -0.589 -4.547) 5.147 1.940 ( 2.338 -0.589 4.547) 5.147 2.181 ( 1.708 -0.970 -0.350) 1.995 2.181 ( 1.708 -0.970 0.350) 1.995 2.348 ( 2.124 -2.794 -6.664) 7.532 2.348 ( 2.124 -2.794 6.664) 7.532 2.626 ( -4.760 2.950 -5.841) 8.092 2.626 ( -4.760 2.950 5.841) 8.092 2.964 ( 0.648 1.602 -1.670) 2.404 2.964 ( 0.648 1.602 1.670) 2.404 3.542 ( -1.068 -3.714 -2.400) 4.549 3.542 ( -1.068 -3.714 2.400) 4.549 3.973 ( 0.011 4.607 -4.626) 6.529 3.973 ( 0.011 4.607 4.626) 6.529 4.295 ( -0.080 -3.630 -2.783) 4.575 4.295 ( -0.080 -3.630 2.783) 4.575 5.287 ( -1.105 2.341 -5.967) 6.505 5.287 ( -1.105 2.341 5.967) 6.505 ======================= Grid point 294 (93/105) ======================= q-point: ( 0.50 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 2.631 8.294 -2.232) 8.983 0.658 ( 2.631 8.294 2.233) 8.983 1.059 ( 1.052 -0.441 -1.645) 2.002 1.059 ( 1.052 -0.441 1.645) 2.002 1.257 ( 0.497 0.255 -6.727) 6.750 1.257 ( 0.497 0.255 6.727) 6.750 1.889 ( -9.032 0.345 -5.624) 10.645 1.889 ( -9.032 0.345 5.624) 10.645 2.239 ( 4.291 0.099 -2.267) 4.854 2.239 ( 4.291 0.099 2.267) 4.854 2.420 ( 1.680 -1.979 -6.223) 6.743 2.420 ( 1.680 -1.979 6.223) 6.743 2.565 ( 1.240 0.652 -6.407) 6.558 2.565 ( 1.240 0.652 6.407) 6.558 2.957 ( 3.546 1.488 -1.912) 4.294 2.957 ( 3.546 1.488 1.912) 4.294 3.607 ( -0.032 -4.168 -3.371) 5.361 3.607 ( -0.032 -4.168 3.371) 5.361 3.893 ( -1.154 4.226 -4.308) 6.144 3.893 ( -1.154 4.226 4.308) 6.144 4.334 ( -1.492 -2.395 -3.316) 4.354 4.334 ( -1.492 -2.395 3.316) 4.354 5.247 ( -0.281 1.280 -6.821) 6.946 5.247 ( -0.281 1.280 6.821) 6.946 ======================= Grid point 296 (94/105) ======================= q-point: (-0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 1.612 3.037 -2.763) 4.411 0.587 ( 1.612 3.037 2.763) 4.411 1.056 ( 0.083 1.751 -2.505) 3.057 1.056 ( 0.083 1.751 2.505) 3.057 1.258 ( 0.500 0.361 -6.742) 6.771 1.258 ( 0.500 0.361 6.742) 6.771 1.751 ( -10.137 1.819 -5.640) 11.742 1.751 ( -10.137 1.819 5.640) 11.742 2.259 ( 0.901 0.999 -6.023) 6.172 2.259 ( 0.901 0.999 6.023) 6.172 2.439 ( 1.503 1.015 -4.011) 4.402 2.439 ( 1.503 1.015 4.011) 4.402 2.627 ( 3.289 -3.184 -5.536) 7.183 2.627 ( 3.289 -3.184 5.536) 7.183 3.011 ( 6.754 0.132 -2.193) 7.102 3.011 ( 6.754 0.132 2.193) 7.102 3.647 ( 0.506 -0.293 -3.390) 3.440 3.647 ( 0.506 -0.293 3.390) 3.440 3.829 ( -2.775 0.219 -2.746) 3.910 3.829 ( -2.775 0.219 2.746) 3.910 4.337 ( -1.624 -0.277 -3.786) 4.129 4.337 ( -1.624 -0.277 3.786) 4.129 5.244 ( 0.392 -0.843 -7.189) 7.249 5.244 ( 0.392 -0.843 7.189) 7.249 ======================= Grid point 298 (95/105) ======================= q-point: (-0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 0.318 -4.831 -4.216) 6.420 0.613 ( 0.318 -4.831 4.216) 6.420 1.001 ( -0.896 4.460 -4.822) 6.629 1.001 ( -0.896 4.460 4.822) 6.629 1.255 ( 0.335 0.799 -6.852) 6.906 1.255 ( 0.335 0.799 6.852) 6.906 1.610 ( -6.457 2.757 -4.432) 8.303 1.610 ( -6.457 2.757 4.432) 8.303 2.245 ( -0.099 1.001 -7.979) 8.042 2.245 ( -0.099 1.001 7.979) 8.042 2.432 ( 1.605 2.200 -4.088) 4.912 2.432 ( 1.605 2.200 4.088) 4.912 2.715 ( 1.414 -4.020 -4.792) 6.413 2.715 ( 1.414 -4.020 4.792) 6.413 3.068 ( 4.025 2.176 -3.909) 6.018 3.068 ( 4.025 2.176 3.909) 6.018 3.666 ( 4.680 0.031 -2.427) 5.272 3.666 ( 4.680 0.031 2.427) 5.272 3.808 ( -5.722 -3.062 -0.790) 6.538 3.808 ( -5.722 -3.062 0.790) 6.538 4.303 ( -1.004 2.507 -4.197) 4.991 4.303 ( -1.004 2.507 4.197) 4.991 5.280 ( 0.505 -2.680 -6.933) 7.450 5.280 ( 0.505 -2.680 6.933) 7.450 ======================= Grid point 300 (96/105) ======================= q-point: (-0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 0.000 -9.177 -4.089) 10.047 0.734 ( 0.000 -9.177 4.089) 10.047 0.906 ( -0.000 5.827 -6.987) 9.098 0.906 ( -0.000 5.827 6.987) 9.098 1.236 ( -0.000 1.866 -7.244) 7.481 1.236 ( -0.000 1.866 7.244) 7.481 1.526 ( -0.000 2.573 -2.877) 3.860 1.526 ( -0.000 2.573 2.877) 3.860 2.229 ( -0.000 0.752 -7.400) 7.438 2.229 ( -0.000 0.752 7.400) 7.438 2.405 ( -0.000 2.433 -3.160) 3.988 2.405 ( -0.000 2.433 3.160) 3.988 2.783 ( 0.000 -3.240 -4.898) 5.873 2.783 ( 0.000 -3.240 4.898) 5.873 3.034 ( -0.000 4.030 -8.884) 9.755 3.034 ( -0.000 4.030 8.884) 9.755 3.767 ( 0.000 -3.758 -2.219) 4.364 3.767 ( 0.000 -3.758 2.219) 4.364 3.782 ( 0.000 -2.382 -1.919) 3.058 3.782 ( 0.000 -2.382 1.919) 3.058 4.237 ( -0.000 4.751 -5.268) 7.094 4.237 ( -0.000 4.751 5.268) 7.094 5.332 ( 0.000 -3.097 -5.907) 6.670 5.332 ( 0.000 -3.097 5.907) 6.670 ======================= Grid point 306 (97/105) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 3.225 -0.000 -0.139) 3.228 0.914 ( 3.225 -0.000 0.139) 3.228 1.025 ( 0.828 -0.000 -0.248) 0.864 1.025 ( 0.828 -0.000 0.248) 0.864 1.233 ( 2.082 -0.000 -8.122) 8.385 1.233 ( 2.082 -0.000 8.122) 8.385 1.923 ( 1.325 -0.000 -3.869) 4.090 1.923 ( 1.325 -0.000 3.869) 4.090 2.167 ( 4.496 -0.000 -0.679) 4.547 2.167 ( 4.496 -0.000 0.679) 4.547 2.302 ( 2.186 -0.000 -4.725) 5.206 2.302 ( 2.186 -0.000 4.725) 5.206 2.681 ( -5.431 0.000 -6.192) 8.236 2.681 ( -5.431 0.000 6.192) 8.236 2.986 ( 2.143 -0.000 -1.441) 2.583 2.986 ( 2.143 -0.000 1.441) 2.583 3.482 ( -3.374 0.000 -0.291) 3.387 3.482 ( -3.374 0.000 0.291) 3.387 4.079 ( -0.054 0.000 -7.673) 7.673 4.079 ( -0.054 0.000 7.673) 7.673 4.198 ( 0.335 -0.000 -3.720) 3.735 4.198 ( 0.335 -0.000 3.720) 3.735 5.334 ( -1.534 0.000 -4.315) 4.580 5.334 ( -1.534 0.000 4.315) 4.580 ======================= Grid point 308 (98/105) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 3.148 5.022 -0.292) 5.934 0.917 ( 3.148 5.022 0.292) 5.934 1.030 ( 0.851 -0.407 -1.158) 1.494 1.030 ( 0.851 -0.407 1.158) 1.494 1.259 ( 1.469 -0.219 -7.168) 7.320 1.259 ( 1.469 -0.219 7.168) 7.320 1.873 ( -8.525 -0.916 -4.513) 9.689 1.873 ( -8.525 -0.916 4.513) 9.689 2.250 ( 6.912 0.623 -1.019) 7.015 2.250 ( 6.912 0.623 1.019) 7.015 2.347 ( 3.274 -1.515 -5.222) 6.347 2.347 ( 3.274 -1.515 5.222) 6.347 2.615 ( -2.959 1.422 -7.567) 8.249 2.615 ( -2.959 1.422 7.567) 8.249 3.014 ( 3.861 1.148 -3.020) 5.034 3.014 ( 3.861 1.148 3.020) 5.034 3.475 ( -1.053 -2.650 -0.844) 2.974 3.475 ( -1.053 -2.650 0.844) 2.974 4.039 ( -0.573 3.931 -5.868) 7.086 4.039 ( -0.573 3.931 5.868) 7.086 4.220 ( -2.480 -3.768 -2.482) 5.149 4.220 ( -2.480 -3.768 2.482) 5.149 5.305 ( -1.055 1.461 -5.031) 5.345 5.305 ( -1.055 1.461 5.031) 5.345 ======================= Grid point 310 (99/105) ======================= q-point: ( 0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 3.131 8.819 -1.314) 9.450 0.840 ( 3.131 8.819 1.314) 9.450 1.056 ( 0.513 -1.287 -1.320) 1.913 1.056 ( 0.513 -1.287 1.320) 1.913 1.271 ( 0.977 0.432 -6.675) 6.760 1.271 ( 0.977 0.432 6.675) 6.760 1.774 ( -9.244 -0.402 -5.668) 10.851 1.774 ( -9.244 -0.402 5.668) 10.851 2.289 ( 2.163 1.006 -3.751) 4.445 2.289 ( 2.163 1.006 3.751) 4.445 2.411 ( 2.181 -1.913 -6.329) 6.962 2.411 ( 2.181 -1.913 6.329) 6.962 2.585 ( 0.524 0.313 -8.564) 8.586 2.585 ( 0.524 0.313 8.564) 8.586 3.047 ( 6.281 1.989 -3.509) 7.464 3.047 ( 6.281 1.989 3.509) 7.464 3.532 ( -0.093 -4.604 -2.252) 5.126 3.532 ( -0.093 -4.604 2.252) 5.126 3.953 ( -1.556 4.933 -4.682) 6.977 3.953 ( -1.556 4.933 4.682) 6.977 4.253 ( -2.775 -4.262 -3.555) 6.205 4.253 ( -2.775 -4.262 3.555) 6.205 5.269 ( -0.407 1.769 -6.089) 6.354 5.269 ( -0.407 1.769 6.089) 6.354 ======================= Grid point 312 (100/105) ======================= q-point: (-0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 1.913 9.337 -2.148) 9.770 0.720 ( 1.913 9.337 2.148) 9.770 1.073 ( 0.156 -0.137 -1.866) 1.878 1.073 ( 0.156 -0.137 1.866) 1.878 1.273 ( 0.657 0.569 -6.575) 6.632 1.273 ( 0.657 0.569 6.575) 6.632 1.677 ( -5.898 0.956 -6.370) 8.733 1.677 ( -5.898 0.956 6.370) 8.733 2.282 ( 0.099 1.232 -7.062) 7.170 2.282 ( 0.099 1.232 7.062) 7.170 2.456 ( 1.286 -0.881 -6.405) 6.592 2.456 ( 1.286 -0.881 6.405) 6.592 2.608 ( 0.708 -2.014 -6.640) 6.974 2.608 ( 0.708 -2.014 6.640) 6.974 3.099 ( 5.675 0.904 -3.902) 6.946 3.099 ( 5.675 0.904 3.902) 6.946 3.603 ( -0.188 -4.407 -2.835) 5.243 3.603 ( -0.188 -4.407 2.835) 5.243 3.851 ( -1.737 5.019 -4.745) 7.122 3.851 ( -1.737 5.019 4.745) 7.122 4.289 ( -1.451 -3.217 -4.361) 5.610 4.289 ( -1.451 -3.217 4.361) 5.610 5.245 ( 0.034 0.685 -6.934) 6.968 5.245 ( 0.034 0.685 6.934) 6.968 ======================= Grid point 314 (101/105) ======================= q-point: (-0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( -0.000 4.330 -2.874) 5.197 0.613 ( -0.000 4.330 2.874) 5.197 1.056 ( -0.000 2.473 -3.315) 4.136 1.056 ( -0.000 2.473 3.315) 4.136 1.268 ( -0.000 0.563 -6.684) 6.708 1.268 ( -0.000 0.563 6.684) 6.708 1.613 ( -0.000 2.300 -5.669) 6.118 1.613 ( -0.000 2.300 5.669) 6.118 2.262 ( -0.000 1.185 -8.784) 8.863 2.262 ( -0.000 1.185 8.784) 8.863 2.465 ( -0.000 0.715 -5.924) 5.967 2.465 ( -0.000 0.715 5.924) 5.967 2.660 ( 0.000 -3.666 -4.841) 6.072 2.660 ( 0.000 -3.666 4.841) 6.072 3.124 ( -0.000 1.035 -3.202) 3.365 3.124 ( -0.000 1.035 3.202) 3.365 3.674 ( 0.000 -4.228 -2.760) 5.049 3.674 ( 0.000 -4.228 2.760) 5.049 3.763 ( -0.000 3.742 -4.749) 6.046 3.763 ( -0.000 3.742 4.749) 6.046 4.313 ( 0.000 -0.567 -4.381) 4.418 4.313 ( 0.000 -0.567 4.381) 4.418 5.250 ( 0.000 -1.196 -7.287) 7.385 5.250 ( 0.000 -1.196 7.287) 7.385 ======================= Grid point 324 (102/105) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 3.329 -0.000 -0.923) 3.454 0.998 ( 3.329 -0.000 0.923) 3.454 1.027 ( -0.593 0.000 -0.375) 0.702 1.027 ( -0.593 0.000 0.375) 0.702 1.277 ( 1.631 -0.000 -7.288) 7.468 1.277 ( 1.631 -0.000 7.288) 7.468 1.756 ( -8.811 0.000 -4.784) 10.026 1.756 ( -8.811 0.000 4.784) 10.026 2.312 ( 2.408 -0.000 -2.455) 3.439 2.312 ( 2.408 -0.000 2.455) 3.439 2.373 ( 2.746 -0.000 -4.252) 5.062 2.373 ( 2.746 -0.000 4.252) 5.062 2.601 ( -1.261 0.000 -9.762) 9.844 2.601 ( -1.261 0.000 9.762) 9.844 3.089 ( 6.666 -0.000 -4.906) 8.277 3.089 ( 6.666 -0.000 4.906) 8.277 3.444 ( -0.115 0.000 -0.156) 0.194 3.444 ( -0.115 0.000 0.156) 0.194 4.079 ( 0.067 -0.000 -8.086) 8.087 4.079 ( 0.067 -0.000 8.086) 8.087 4.128 ( -5.312 0.000 -3.143) 6.172 4.128 ( -5.312 0.000 3.143) 6.172 5.306 ( -0.729 0.000 -4.680) 4.737 5.306 ( -0.729 0.000 4.680) 4.737 ======================= Grid point 326 (103/105) ======================= q-point: ( 0.50 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( 2.172 5.103 -0.522) 5.570 0.988 ( 2.172 5.103 0.522) 5.570 1.032 ( -0.466 -1.357 -1.073) 1.792 1.032 ( -0.466 -1.357 1.073) 1.792 1.291 ( 1.030 0.407 -6.736) 6.827 1.291 ( 1.030 0.407 6.736) 6.827 1.673 ( -5.691 -0.600 -5.820) 8.162 1.673 ( -5.691 -0.600 5.820) 8.162 2.319 ( 0.298 0.843 -3.769) 3.874 2.319 ( 0.298 0.843 3.769) 3.874 2.409 ( 1.526 -1.253 -5.211) 5.572 2.409 ( 1.526 -1.253 5.211) 5.572 2.587 ( -0.529 0.192 -10.634) 10.649 2.587 ( -0.529 0.192 10.634) 10.649 3.152 ( 5.349 1.657 -5.298) 7.709 3.152 ( 5.349 1.657 5.298) 7.709 3.472 ( 0.417 -2.785 -1.224) 3.070 3.472 ( 0.417 -2.785 1.224) 3.070 4.006 ( -1.944 4.203 -3.818) 6.002 4.006 ( -1.944 4.203 3.818) 6.002 4.145 ( -2.184 -4.776 -4.395) 6.848 4.145 ( -2.184 -4.776 4.395) 6.848 5.289 ( -0.295 1.224 -5.214) 5.364 5.289 ( -0.295 1.224 5.214) 5.364 ======================= Grid point 328 (104/105) ======================= q-point: (-0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( -0.000 8.952 -1.572) 9.089 0.887 ( -0.000 8.952 1.572) 9.089 1.056 ( 0.000 -1.742 -1.594) 2.361 1.056 ( 0.000 -1.742 1.594) 2.361 1.288 ( -0.000 0.706 -6.456) 6.494 1.288 ( -0.000 0.706 6.456) 6.494 1.645 ( 0.000 -0.246 -6.615) 6.620 1.645 ( 0.000 -0.246 6.615) 6.620 2.302 ( -0.000 1.257 -5.624) 5.763 2.302 ( -0.000 1.257 5.624) 5.763 2.443 ( 0.000 -1.631 -6.146) 6.359 2.443 ( 0.000 -1.631 6.146) 6.359 2.588 ( 0.000 -0.739 -9.063) 9.093 2.588 ( 0.000 -0.739 9.063) 9.093 3.157 ( -0.000 1.724 -4.960) 5.251 3.157 ( -0.000 1.724 4.960) 5.251 3.530 ( 0.000 -4.152 -2.551) 4.873 3.530 ( 0.000 -4.152 2.551) 4.873 3.923 ( -0.000 4.846 -4.164) 6.389 3.923 ( -0.000 4.846 4.164) 6.389 4.211 ( 0.000 -4.906 -4.765) 6.839 4.211 ( 0.000 -4.906 4.765) 6.839 5.264 ( -0.000 1.526 -6.161) 6.347 5.264 ( -0.000 1.526 6.161) 6.347 ======================= Grid point 344 (105/105) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( 0.000 -0.000 -0.863) 0.863 1.014 ( 0.000 -0.000 0.863) 0.863 1.045 ( 0.000 -0.000 -0.746) 0.746 1.045 ( 0.000 -0.000 0.746) 0.746 1.302 ( 0.000 -0.000 -6.799) 6.799 1.302 ( 0.000 -0.000 6.799) 6.799 1.632 ( 0.000 -0.000 -5.973) 5.973 1.632 ( 0.000 -0.000 5.973) 5.973 2.327 ( 0.000 -0.000 -3.555) 3.555 2.327 ( 0.000 -0.000 3.555) 3.555 2.407 ( 0.000 -0.000 -4.823) 4.823 2.407 ( 0.000 -0.000 4.823) 4.823 2.585 ( 0.000 -0.000 -11.699) 11.699 2.585 ( 0.000 -0.000 11.699) 11.699 3.201 ( -0.000 0.000 -6.117) 6.117 3.201 ( 0.000 -0.000 6.117) 6.117 3.454 ( 0.000 -0.000 -0.202) 0.202 3.454 ( 0.000 -0.000 0.202) 0.202 4.036 ( 0.000 -0.000 -2.905) 2.905 4.036 ( 0.000 -0.000 2.905) 2.905 4.080 ( 0.000 -0.000 -8.075) 8.075 4.080 ( 0.000 -0.000 8.075) 8.075 5.298 ( 0.000 -0.000 -4.795) 4.795 5.298 ( 0.000 -0.000 4.795) 4.795 =================== 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 3/12288 10.0 110.672 96.683 74.947 0.000 0.000 -0.000 3/12288 20.0 24.781 20.500 17.528 0.000 0.000 -0.000 3/12288 30.0 10.890 8.829 8.113 0.000 0.000 -0.000 3/12288 40.0 6.602 5.313 5.119 0.000 0.000 -0.000 3/12288 50.0 4.712 3.772 3.761 0.000 0.000 -0.000 3/12288 60.0 3.677 2.932 3.000 0.000 0.000 -0.000 3/12288 70.0 3.028 2.406 2.511 0.000 0.000 -0.000 3/12288 80.0 2.581 2.046 2.168 0.000 0.000 -0.000 3/12288 90.0 2.254 1.783 1.913 0.000 0.000 -0.000 3/12288 100.0 2.003 1.582 1.713 0.000 0.000 -0.000 3/12288 110.0 1.805 1.423 1.553 0.000 0.000 -0.000 3/12288 120.0 1.643 1.294 1.421 0.000 0.000 -0.000 3/12288 130.0 1.508 1.188 1.311 0.000 0.000 -0.000 3/12288 140.0 1.395 1.097 1.216 0.000 0.000 -0.000 3/12288 150.0 1.298 1.020 1.135 0.000 0.000 -0.000 3/12288 160.0 1.213 0.954 1.063 0.000 0.000 -0.000 3/12288 170.0 1.139 0.895 1.001 0.000 0.000 -0.000 3/12288 180.0 1.074 0.844 0.945 0.000 0.000 -0.000 3/12288 190.0 1.016 0.798 0.895 0.000 0.000 -0.000 3/12288 200.0 0.964 0.757 0.850 0.000 0.000 -0.000 3/12288 210.0 0.917 0.720 0.810 0.000 0.000 -0.000 3/12288 220.0 0.874 0.686 0.773 0.000 0.000 -0.000 3/12288 230.0 0.836 0.656 0.740 0.000 0.000 -0.000 3/12288 240.0 0.800 0.628 0.709 0.000 0.000 -0.000 3/12288 250.0 0.768 0.602 0.681 0.000 0.000 -0.000 3/12288 260.0 0.738 0.579 0.654 0.000 0.000 -0.000 3/12288 270.0 0.710 0.557 0.630 0.000 0.000 -0.000 3/12288 280.0 0.684 0.537 0.608 0.000 0.000 -0.000 3/12288 290.0 0.661 0.518 0.587 0.000 0.000 -0.000 3/12288 300.0 0.638 0.500 0.567 0.000 0.000 -0.000 3/12288 310.0 0.618 0.484 0.549 0.000 0.000 -0.000 3/12288 320.0 0.598 0.469 0.532 0.000 0.000 -0.000 3/12288 330.0 0.580 0.454 0.516 0.000 0.000 -0.000 3/12288 340.0 0.563 0.441 0.501 0.000 0.000 -0.000 3/12288 350.0 0.546 0.428 0.486 0.000 0.000 -0.000 3/12288 360.0 0.531 0.416 0.473 0.000 0.000 -0.000 3/12288 370.0 0.517 0.405 0.460 0.000 0.000 -0.000 3/12288 380.0 0.503 0.394 0.448 0.000 0.000 -0.000 3/12288 390.0 0.490 0.384 0.437 0.000 0.000 -0.000 3/12288 400.0 0.478 0.374 0.426 0.000 0.000 -0.000 3/12288 410.0 0.466 0.365 0.415 0.000 0.000 -0.000 3/12288 420.0 0.455 0.356 0.405 0.000 0.000 -0.000 3/12288 430.0 0.444 0.348 0.396 0.000 0.000 -0.000 3/12288 440.0 0.434 0.340 0.387 0.000 0.000 -0.000 3/12288 450.0 0.424 0.332 0.378 0.000 0.000 -0.000 3/12288 460.0 0.415 0.325 0.370 0.000 0.000 -0.000 3/12288 470.0 0.406 0.318 0.362 0.000 0.000 -0.000 3/12288 480.0 0.398 0.312 0.355 0.000 0.000 -0.000 3/12288 490.0 0.390 0.305 0.348 0.000 0.000 -0.000 3/12288 500.0 0.382 0.299 0.341 0.000 0.000 -0.000 3/12288 510.0 0.374 0.293 0.334 0.000 0.000 -0.000 3/12288 520.0 0.367 0.288 0.328 0.000 0.000 -0.000 3/12288 530.0 0.360 0.282 0.321 0.000 0.000 -0.000 3/12288 540.0 0.353 0.277 0.315 0.000 0.000 -0.000 3/12288 550.0 0.347 0.272 0.310 0.000 0.000 -0.000 3/12288 560.0 0.341 0.267 0.304 0.000 0.000 -0.000 3/12288 570.0 0.335 0.262 0.299 0.000 0.000 -0.000 3/12288 580.0 0.329 0.258 0.294 0.000 0.000 -0.000 3/12288 590.0 0.323 0.253 0.289 0.000 0.000 -0.000 3/12288 600.0 0.318 0.249 0.284 0.000 0.000 -0.000 3/12288 610.0 0.313 0.245 0.279 0.000 0.000 -0.000 3/12288 620.0 0.308 0.241 0.275 0.000 0.000 -0.000 3/12288 630.0 0.303 0.237 0.270 0.000 0.000 -0.000 3/12288 640.0 0.298 0.233 0.266 0.000 0.000 -0.000 3/12288 650.0 0.294 0.230 0.262 0.000 0.000 -0.000 3/12288 660.0 0.289 0.226 0.258 0.000 0.000 -0.000 3/12288 670.0 0.285 0.223 0.254 0.000 0.000 -0.000 3/12288 680.0 0.281 0.220 0.251 0.000 0.000 -0.000 3/12288 690.0 0.277 0.217 0.247 0.000 0.000 -0.000 3/12288 700.0 0.273 0.213 0.243 0.000 0.000 -0.000 3/12288 710.0 0.269 0.210 0.240 0.000 0.000 -0.000 3/12288 720.0 0.265 0.207 0.237 0.000 0.000 -0.000 3/12288 730.0 0.261 0.205 0.233 0.000 0.000 -0.000 3/12288 740.0 0.258 0.202 0.230 0.000 0.000 -0.000 3/12288 750.0 0.254 0.199 0.227 0.000 0.000 -0.000 3/12288 760.0 0.251 0.197 0.224 0.000 0.000 -0.000 3/12288 770.0 0.248 0.194 0.221 0.000 0.000 -0.000 3/12288 780.0 0.245 0.192 0.218 0.000 0.000 -0.000 3/12288 790.0 0.241 0.189 0.216 0.000 0.000 -0.000 3/12288 800.0 0.238 0.187 0.213 0.000 0.000 -0.000 3/12288 810.0 0.236 0.184 0.210 0.000 0.000 -0.000 3/12288 820.0 0.233 0.182 0.208 0.000 0.000 -0.000 3/12288 830.0 0.230 0.180 0.205 0.000 0.000 -0.000 3/12288 840.0 0.227 0.178 0.203 0.000 0.000 -0.000 3/12288 850.0 0.224 0.176 0.200 0.000 0.000 -0.000 3/12288 860.0 0.222 0.174 0.198 0.000 0.000 -0.000 3/12288 870.0 0.219 0.172 0.196 0.000 0.000 -0.000 3/12288 880.0 0.217 0.170 0.194 0.000 0.000 -0.000 3/12288 890.0 0.214 0.168 0.191 0.000 0.000 -0.000 3/12288 900.0 0.212 0.166 0.189 0.000 0.000 -0.000 3/12288 910.0 0.210 0.164 0.187 0.000 0.000 -0.000 3/12288 920.0 0.207 0.162 0.185 0.000 0.000 -0.000 3/12288 930.0 0.205 0.161 0.183 0.000 0.000 -0.000 3/12288 940.0 0.203 0.159 0.181 0.000 0.000 -0.000 3/12288 950.0 0.201 0.157 0.179 0.000 0.000 -0.000 3/12288 960.0 0.199 0.156 0.177 0.000 0.000 -0.000 3/12288 970.0 0.197 0.154 0.176 0.000 0.000 -0.000 3/12288 980.0 0.195 0.152 0.174 0.000 0.000 -0.000 3/12288 990.0 0.193 0.151 0.172 0.000 0.000 -0.000 3/12288 1000.0 0.191 0.149 0.170 0.000 0.000 -0.000 3/12288 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:25:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|