----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:17:04]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/a (88) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.091526114999999 3.091526114999999 5.079293865000000 b 3.091526114999999 -3.091526114999999 5.079293865000000 c 3.091526114999999 3.091526114999999 -5.079293865000000 Atomic positions (fractional): *1 O 0.01648290393582 0.64680955888602 0.06661413896192 15.999 2 O 0.39680955888602 0.83019541992409 0.13032665495020 15.999 3 O 0.69986876497390 0.26648290393582 0.86967334504980 15.999 4 O 0.58019541992409 0.94986876497390 0.93338586103808 15.999 5 O 0.73351709606418 0.60319044111398 0.43338586103808 15.999 6 O 0.35319044111398 0.41980458007591 0.36967334504980 15.999 7 O 0.16980458007591 0.30013123502610 0.56661413896192 15.999 8 O 0.05013123502610 0.98351709606418 0.63032665495020 15.999 *9 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 10 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 *11 Au 0.37500000000000 0.12500000000000 0.75000000000000 196.967 12 Au 0.37500000000000 0.62500000000000 0.75000000000000 196.967 13 Au 0.37500000000000 0.62500000000000 0.25000000000000 196.967 14 Au 0.87500000000000 0.62500000000000 0.25000000000000 196.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.183052229999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.183052229999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.158587730000001 Atomic positions (fractional): *1 O 0.34847039695606 0.71814374200586 0.29833916192996 15.999 > 1 2 O 0.78185625799414 0.34847039695606 0.04833916192996 15.999 > 2 3 O 0.21814374200586 0.65152960304394 0.04833916192996 15.999 > 3 4 O 0.65152960304394 0.28185625799414 0.29833916192996 15.999 > 4 5 O 0.15152960304394 0.28185625799414 0.45166083807004 15.999 > 5 6 O 0.21814374200586 0.15152960304394 0.20166083807004 15.999 > 6 7 O 0.84847039695606 0.71814374200586 0.45166083807004 15.999 > 7 8 O 0.78185625799414 0.84847039695606 0.20166083807004 15.999 > 8 9 O 0.84847039695606 0.21814374200586 0.79833916192996 15.999 > 1 10 O 0.28185625799414 0.84847039695606 0.54833916192996 15.999 > 2 11 O 0.71814374200586 0.15152960304394 0.54833916192996 15.999 > 3 12 O 0.15152960304394 0.78185625799414 0.79833916192996 15.999 > 4 13 O 0.65152960304394 0.78185625799414 0.95166083807004 15.999 > 5 14 O 0.71814374200586 0.65152960304394 0.70166083807004 15.999 > 6 15 O 0.34847039695606 0.21814374200586 0.95166083807004 15.999 > 7 16 O 0.28185625799414 0.34847039695606 0.70166083807004 15.999 > 8 *17 Sr 0.00000000000000 0.50000000000000 0.25000000000000 87.620 > 9 18 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 10 19 Sr 0.50000000000000 0.00000000000000 0.75000000000000 87.620 > 9 20 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 10 *21 Au 0.75000000000000 0.00000000000000 0.37500000000000 196.967 > 11 22 Au 0.50000000000000 0.25000000000000 0.12500000000000 196.967 > 12 23 Au 0.25000000000000 0.00000000000000 0.37500000000000 196.967 > 13 24 Au 0.50000000000000 0.75000000000000 0.12500000000000 196.967 > 14 25 Au 0.25000000000000 0.50000000000000 0.87500000000000 196.967 > 11 26 Au 0.00000000000000 0.75000000000000 0.62500000000000 196.967 > 12 27 Au 0.75000000000000 0.50000000000000 0.87500000000000 196.967 > 13 28 Au 0.00000000000000 0.25000000000000 0.62500000000000 196.967 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.366104459999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.366104459999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.158587730000001 Atomic positions (fractional): *1 O 0.17423519847803 0.35907187100293 0.29833916192996 15.999 > 1 2 O 0.67423519847803 0.35907187100293 0.29833916192996 15.999 > 1 3 O 0.17423519847803 0.85907187100293 0.29833916192996 15.999 > 1 4 O 0.67423519847803 0.85907187100293 0.29833916192996 15.999 > 1 5 O 0.39092812899707 0.17423519847803 0.04833916192996 15.999 > 2 6 O 0.89092812899707 0.17423519847803 0.04833916192996 15.999 > 2 7 O 0.39092812899707 0.67423519847803 0.04833916192996 15.999 > 2 8 O 0.89092812899707 0.67423519847803 0.04833916192996 15.999 > 2 9 O 0.10907187100293 0.32576480152197 0.04833916192996 15.999 > 3 10 O 0.60907187100293 0.32576480152197 0.04833916192996 15.999 > 3 11 O 0.10907187100293 0.82576480152197 0.04833916192996 15.999 > 3 12 O 0.60907187100293 0.82576480152197 0.04833916192996 15.999 > 3 13 O 0.32576480152197 0.14092812899707 0.29833916192996 15.999 > 4 14 O 0.82576480152197 0.14092812899707 0.29833916192996 15.999 > 4 15 O 0.32576480152197 0.64092812899707 0.29833916192996 15.999 > 4 16 O 0.82576480152197 0.64092812899707 0.29833916192996 15.999 > 4 17 O 0.07576480152197 0.14092812899707 0.45166083807004 15.999 > 5 18 O 0.57576480152197 0.14092812899707 0.45166083807004 15.999 > 5 19 O 0.07576480152197 0.64092812899707 0.45166083807004 15.999 > 5 20 O 0.57576480152197 0.64092812899707 0.45166083807004 15.999 > 5 21 O 0.10907187100293 0.07576480152197 0.20166083807004 15.999 > 6 22 O 0.60907187100293 0.07576480152197 0.20166083807004 15.999 > 6 23 O 0.10907187100293 0.57576480152197 0.20166083807004 15.999 > 6 24 O 0.60907187100293 0.57576480152197 0.20166083807004 15.999 > 6 25 O 0.42423519847803 0.35907187100293 0.45166083807004 15.999 > 7 26 O 0.92423519847803 0.35907187100293 0.45166083807004 15.999 > 7 27 O 0.42423519847803 0.85907187100293 0.45166083807004 15.999 > 7 28 O 0.92423519847803 0.85907187100293 0.45166083807004 15.999 > 7 29 O 0.39092812899707 0.42423519847803 0.20166083807004 15.999 > 8 30 O 0.89092812899707 0.42423519847803 0.20166083807004 15.999 > 8 31 O 0.39092812899707 0.92423519847803 0.20166083807004 15.999 > 8 32 O 0.89092812899707 0.92423519847803 0.20166083807004 15.999 > 8 33 O 0.42423519847803 0.10907187100293 0.79833916192996 15.999 > 1 34 O 0.92423519847803 0.10907187100293 0.79833916192996 15.999 > 1 35 O 0.42423519847803 0.60907187100293 0.79833916192996 15.999 > 1 36 O 0.92423519847803 0.60907187100293 0.79833916192996 15.999 > 1 37 O 0.14092812899707 0.42423519847803 0.54833916192996 15.999 > 2 38 O 0.64092812899707 0.42423519847803 0.54833916192996 15.999 > 2 39 O 0.14092812899707 0.92423519847803 0.54833916192996 15.999 > 2 40 O 0.64092812899707 0.92423519847803 0.54833916192996 15.999 > 2 41 O 0.35907187100293 0.07576480152197 0.54833916192996 15.999 > 3 42 O 0.85907187100293 0.07576480152197 0.54833916192996 15.999 > 3 43 O 0.35907187100293 0.57576480152197 0.54833916192996 15.999 > 3 44 O 0.85907187100293 0.57576480152197 0.54833916192996 15.999 > 3 45 O 0.07576480152197 0.39092812899707 0.79833916192996 15.999 > 4 46 O 0.57576480152197 0.39092812899707 0.79833916192996 15.999 > 4 47 O 0.07576480152197 0.89092812899707 0.79833916192996 15.999 > 4 48 O 0.57576480152197 0.89092812899707 0.79833916192996 15.999 > 4 49 O 0.32576480152197 0.39092812899707 0.95166083807004 15.999 > 5 50 O 0.82576480152197 0.39092812899707 0.95166083807004 15.999 > 5 51 O 0.32576480152197 0.89092812899707 0.95166083807004 15.999 > 5 52 O 0.82576480152197 0.89092812899707 0.95166083807004 15.999 > 5 53 O 0.35907187100293 0.32576480152197 0.70166083807004 15.999 > 6 54 O 0.85907187100293 0.32576480152197 0.70166083807004 15.999 > 6 55 O 0.35907187100293 0.82576480152197 0.70166083807004 15.999 > 6 56 O 0.85907187100293 0.82576480152197 0.70166083807004 15.999 > 6 57 O 0.17423519847803 0.10907187100293 0.95166083807004 15.999 > 7 58 O 0.67423519847803 0.10907187100293 0.95166083807004 15.999 > 7 59 O 0.17423519847803 0.60907187100293 0.95166083807004 15.999 > 7 60 O 0.67423519847803 0.60907187100293 0.95166083807004 15.999 > 7 61 O 0.14092812899707 0.17423519847803 0.70166083807004 15.999 > 8 62 O 0.64092812899707 0.17423519847803 0.70166083807004 15.999 > 8 63 O 0.14092812899707 0.67423519847803 0.70166083807004 15.999 > 8 64 O 0.64092812899707 0.67423519847803 0.70166083807004 15.999 > 8 *65 Sr 0.00000000000000 0.25000000000000 0.25000000000000 87.620 > 9 66 Sr 0.50000000000000 0.25000000000000 0.25000000000000 87.620 > 9 67 Sr 0.00000000000000 0.75000000000000 0.25000000000000 87.620 > 9 68 Sr 0.50000000000000 0.75000000000000 0.25000000000000 87.620 > 9 69 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 10 70 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 10 71 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 10 72 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 10 73 Sr 0.25000000000000 0.00000000000000 0.75000000000000 87.620 > 9 74 Sr 0.75000000000000 0.00000000000000 0.75000000000000 87.620 > 9 75 Sr 0.25000000000000 0.50000000000000 0.75000000000000 87.620 > 9 76 Sr 0.75000000000000 0.50000000000000 0.75000000000000 87.620 > 9 77 Sr 0.25000000000000 0.25000000000000 0.50000000000000 87.620 > 10 78 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 > 10 79 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 > 10 80 Sr 0.75000000000000 0.75000000000000 0.50000000000000 87.620 > 10 *81 Au 0.37500000000000 0.00000000000000 0.37500000000000 196.967 > 11 82 Au 0.87500000000000 0.00000000000000 0.37500000000000 196.967 > 11 83 Au 0.37500000000000 0.50000000000000 0.37500000000000 196.967 > 11 84 Au 0.87500000000000 0.50000000000000 0.37500000000000 196.967 > 11 85 Au 0.25000000000000 0.12500000000000 0.12500000000000 196.967 > 12 86 Au 0.75000000000000 0.12500000000000 0.12500000000000 196.967 > 12 87 Au 0.25000000000000 0.62500000000000 0.12500000000000 196.967 > 12 88 Au 0.75000000000000 0.62500000000000 0.12500000000000 196.967 > 12 89 Au 0.12500000000000 0.00000000000000 0.37500000000000 196.967 > 13 90 Au 0.62500000000000 0.00000000000000 0.37500000000000 196.967 > 13 91 Au 0.12500000000000 0.50000000000000 0.37500000000000 196.967 > 13 92 Au 0.62500000000000 0.50000000000000 0.37500000000000 196.967 > 13 93 Au 0.25000000000000 0.37500000000000 0.12500000000000 196.967 > 14 94 Au 0.75000000000000 0.37500000000000 0.12500000000000 196.967 > 14 95 Au 0.25000000000000 0.87500000000000 0.12500000000000 196.967 > 14 96 Au 0.75000000000000 0.87500000000000 0.12500000000000 196.967 > 14 97 Au 0.12500000000000 0.25000000000000 0.87500000000000 196.967 > 11 98 Au 0.62500000000000 0.25000000000000 0.87500000000000 196.967 > 11 99 Au 0.12500000000000 0.75000000000000 0.87500000000000 196.967 > 11 100 Au 0.62500000000000 0.75000000000000 0.87500000000000 196.967 > 11 101 Au 0.00000000000000 0.37500000000000 0.62500000000000 196.967 > 12 102 Au 0.50000000000000 0.37500000000000 0.62500000000000 196.967 > 12 103 Au 0.00000000000000 0.87500000000000 0.62500000000000 196.967 > 12 104 Au 0.50000000000000 0.87500000000000 0.62500000000000 196.967 > 12 105 Au 0.37500000000000 0.25000000000000 0.87500000000000 196.967 > 13 106 Au 0.87500000000000 0.25000000000000 0.87500000000000 196.967 > 13 107 Au 0.37500000000000 0.75000000000000 0.87500000000000 196.967 > 13 108 Au 0.87500000000000 0.75000000000000 0.87500000000000 196.967 > 13 109 Au 0.00000000000000 0.12500000000000 0.62500000000000 196.967 > 14 110 Au 0.50000000000000 0.12500000000000 0.62500000000000 196.967 > 14 111 Au 0.00000000000000 0.62500000000000 0.62500000000000 196.967 > 14 112 Au 0.50000000000000 0.62500000000000 0.62500000000000 196.967 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7219988 -0.0000019 0.0000000 0.0000019 5.7219988 0.0000000 0.0000000 0.0000000 7.5386590 -------------------------- Born effective charges -------------------------- 1 O -1.2910192 0.2467120 0.5611054 0.1917932 -1.6485428 -0.4643677 0.4839385 -0.5941983 -1.7917749 2 O -1.6485428 -0.1917932 0.4643677 -0.2467120 -1.2910192 0.5611054 0.5941983 0.4839385 -1.7917749 3 O -1.6485428 -0.1917932 -0.4643677 -0.2467120 -1.2910192 -0.5611054 -0.5941983 -0.4839385 -1.7917749 4 O -1.2910192 0.2467120 -0.5611054 0.1917932 -1.6485428 0.4643677 -0.4839385 0.5941983 -1.7917749 5 O -1.2910192 0.2467120 0.5611054 0.1917932 -1.6485428 -0.4643677 0.4839385 -0.5941983 -1.7917749 6 O -1.6485428 -0.1917932 0.4643677 -0.2467120 -1.2910192 0.5611054 0.5941983 0.4839385 -1.7917749 7 O -1.2910192 0.2467120 -0.5611054 0.1917932 -1.6485428 0.4643677 -0.4839385 0.5941983 -1.7917749 8 O -1.6485428 -0.1917932 -0.4643677 -0.2467120 -1.2910192 -0.5611054 -0.5941983 -0.4839385 -1.7917749 9 Sr 2.8224651 -0.0439902 -0.0000000 0.0439902 2.8224651 0.0000000 0.0000000 -0.0000000 2.4439664 10 Sr 2.8224651 -0.0439902 -0.0000000 0.0439902 2.8224651 0.0000000 0.0000000 -0.0000000 2.4439664 11 Au 0.5292243 -0.7744379 0.6047308 -0.7085904 2.5274345 0.3117246 0.1675475 -0.5282421 2.3615665 12 Au 2.5274345 0.7085904 0.3117246 0.7744379 0.5292243 -0.6047308 -0.5282421 -0.1675475 2.3615665 13 Au 0.5292243 -0.7744379 -0.6047308 -0.7085904 2.5274345 -0.3117246 -0.1675475 0.5282421 2.3615665 14 Au 2.5274345 0.7085904 -0.3117246 0.7744379 0.5292243 0.6047308 0.5282421 0.1675475 2.3615665 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 8736/8736 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 944 Number of blocks in projector: 944 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 394 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 198 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 118 Use standard eigh solver. Tree of FC basis block matrices: - (944, 924), data: False |-- (118, 115), data: True |-- (198, 194), data: True |-- (234, 229), data: True |-- (394, 386), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 0.969 Solver_block: 200 / 240 - Time: 0.995 Solver_block: 240 / 240 - Time: 0.460 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.441 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 8736/8736 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 944 Number of blocks in projector: 944 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 394 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 198 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 118 Use standard eigh solver. Tree of FC basis block matrices: - (944, 924), data: False |-- (118, 115), data: True |-- (198, 194), data: True |-- (234, 229), data: True |-- (394, 386), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:17:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:17:17]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/a (88) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.091526114999999 3.091526114999999 5.079293865000000 b 3.091526114999999 -3.091526114999999 5.079293865000000 c 3.091526114999999 3.091526114999999 -5.079293865000000 Atomic positions (fractional): 1 O 0.01648290393582 0.64680955888602 0.06661413896192 15.999 2 O 0.39680955888602 0.83019541992409 0.13032665495020 15.999 3 O 0.69986876497390 0.26648290393582 0.86967334504980 15.999 4 O 0.58019541992409 0.94986876497390 0.93338586103808 15.999 5 O 0.73351709606418 0.60319044111398 0.43338586103808 15.999 6 O 0.35319044111398 0.41980458007591 0.36967334504980 15.999 7 O 0.16980458007591 0.30013123502610 0.56661413896192 15.999 8 O 0.05013123502610 0.98351709606418 0.63032665495020 15.999 9 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 10 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 11 Au 0.37500000000000 0.12500000000000 0.75000000000000 196.967 12 Au 0.37500000000000 0.62500000000000 0.75000000000000 196.967 13 Au 0.37500000000000 0.62500000000000 0.25000000000000 196.967 14 Au 0.87500000000000 0.62500000000000 0.25000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.366104459999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.366104459999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.158587730000001 Atomic positions (fractional): 1 O 0.17423519847803 0.35907187100293 0.29833916192996 15.999 > 1 2 O 0.67423519847803 0.35907187100293 0.29833916192996 15.999 > 1 3 O 0.17423519847803 0.85907187100293 0.29833916192996 15.999 > 1 4 O 0.67423519847803 0.85907187100293 0.29833916192996 15.999 > 1 5 O 0.39092812899707 0.17423519847803 0.04833916192996 15.999 > 5 6 O 0.89092812899707 0.17423519847803 0.04833916192996 15.999 > 5 7 O 0.39092812899707 0.67423519847803 0.04833916192996 15.999 > 5 8 O 0.89092812899707 0.67423519847803 0.04833916192996 15.999 > 5 9 O 0.10907187100293 0.32576480152197 0.04833916192996 15.999 > 9 10 O 0.60907187100293 0.32576480152197 0.04833916192996 15.999 > 9 11 O 0.10907187100293 0.82576480152197 0.04833916192996 15.999 > 9 12 O 0.60907187100293 0.82576480152197 0.04833916192996 15.999 > 9 13 O 0.32576480152197 0.14092812899707 0.29833916192996 15.999 > 13 14 O 0.82576480152197 0.14092812899707 0.29833916192996 15.999 > 13 15 O 0.32576480152197 0.64092812899707 0.29833916192996 15.999 > 13 16 O 0.82576480152197 0.64092812899707 0.29833916192996 15.999 > 13 17 O 0.07576480152197 0.14092812899707 0.45166083807004 15.999 > 17 18 O 0.57576480152197 0.14092812899707 0.45166083807004 15.999 > 17 19 O 0.07576480152197 0.64092812899707 0.45166083807004 15.999 > 17 20 O 0.57576480152197 0.64092812899707 0.45166083807004 15.999 > 17 21 O 0.10907187100293 0.07576480152197 0.20166083807004 15.999 > 21 22 O 0.60907187100293 0.07576480152197 0.20166083807004 15.999 > 21 23 O 0.10907187100293 0.57576480152197 0.20166083807004 15.999 > 21 24 O 0.60907187100293 0.57576480152197 0.20166083807004 15.999 > 21 25 O 0.42423519847803 0.35907187100293 0.45166083807004 15.999 > 25 26 O 0.92423519847803 0.35907187100293 0.45166083807004 15.999 > 25 27 O 0.42423519847803 0.85907187100293 0.45166083807004 15.999 > 25 28 O 0.92423519847803 0.85907187100293 0.45166083807004 15.999 > 25 29 O 0.39092812899707 0.42423519847803 0.20166083807004 15.999 > 29 30 O 0.89092812899707 0.42423519847803 0.20166083807004 15.999 > 29 31 O 0.39092812899707 0.92423519847803 0.20166083807004 15.999 > 29 32 O 0.89092812899707 0.92423519847803 0.20166083807004 15.999 > 29 33 O 0.42423519847803 0.10907187100293 0.79833916192996 15.999 > 1 34 O 0.92423519847803 0.10907187100293 0.79833916192996 15.999 > 1 35 O 0.42423519847803 0.60907187100293 0.79833916192996 15.999 > 1 36 O 0.92423519847803 0.60907187100293 0.79833916192996 15.999 > 1 37 O 0.14092812899707 0.42423519847803 0.54833916192996 15.999 > 5 38 O 0.64092812899707 0.42423519847803 0.54833916192996 15.999 > 5 39 O 0.14092812899707 0.92423519847803 0.54833916192996 15.999 > 5 40 O 0.64092812899707 0.92423519847803 0.54833916192996 15.999 > 5 41 O 0.35907187100293 0.07576480152197 0.54833916192996 15.999 > 9 42 O 0.85907187100293 0.07576480152197 0.54833916192996 15.999 > 9 43 O 0.35907187100293 0.57576480152197 0.54833916192996 15.999 > 9 44 O 0.85907187100293 0.57576480152197 0.54833916192996 15.999 > 9 45 O 0.07576480152197 0.39092812899707 0.79833916192996 15.999 > 13 46 O 0.57576480152197 0.39092812899707 0.79833916192996 15.999 > 13 47 O 0.07576480152197 0.89092812899707 0.79833916192996 15.999 > 13 48 O 0.57576480152197 0.89092812899707 0.79833916192996 15.999 > 13 49 O 0.32576480152197 0.39092812899707 0.95166083807004 15.999 > 17 50 O 0.82576480152197 0.39092812899707 0.95166083807004 15.999 > 17 51 O 0.32576480152197 0.89092812899707 0.95166083807004 15.999 > 17 52 O 0.82576480152197 0.89092812899707 0.95166083807004 15.999 > 17 53 O 0.35907187100293 0.32576480152197 0.70166083807004 15.999 > 21 54 O 0.85907187100293 0.32576480152197 0.70166083807004 15.999 > 21 55 O 0.35907187100293 0.82576480152197 0.70166083807004 15.999 > 21 56 O 0.85907187100293 0.82576480152197 0.70166083807004 15.999 > 21 57 O 0.17423519847803 0.10907187100293 0.95166083807004 15.999 > 25 58 O 0.67423519847803 0.10907187100293 0.95166083807004 15.999 > 25 59 O 0.17423519847803 0.60907187100293 0.95166083807004 15.999 > 25 60 O 0.67423519847803 0.60907187100293 0.95166083807004 15.999 > 25 61 O 0.14092812899707 0.17423519847803 0.70166083807004 15.999 > 29 62 O 0.64092812899707 0.17423519847803 0.70166083807004 15.999 > 29 63 O 0.14092812899707 0.67423519847803 0.70166083807004 15.999 > 29 64 O 0.64092812899707 0.67423519847803 0.70166083807004 15.999 > 29 65 Sr 0.00000000000000 0.25000000000000 0.25000000000000 87.620 > 65 66 Sr 0.50000000000000 0.25000000000000 0.25000000000000 87.620 > 65 67 Sr 0.00000000000000 0.75000000000000 0.25000000000000 87.620 > 65 68 Sr 0.50000000000000 0.75000000000000 0.25000000000000 87.620 > 65 69 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 69 70 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 69 71 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 69 72 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 69 73 Sr 0.25000000000000 0.00000000000000 0.75000000000000 87.620 > 65 74 Sr 0.75000000000000 0.00000000000000 0.75000000000000 87.620 > 65 75 Sr 0.25000000000000 0.50000000000000 0.75000000000000 87.620 > 65 76 Sr 0.75000000000000 0.50000000000000 0.75000000000000 87.620 > 65 77 Sr 0.25000000000000 0.25000000000000 0.50000000000000 87.620 > 69 78 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 > 69 79 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 > 69 80 Sr 0.75000000000000 0.75000000000000 0.50000000000000 87.620 > 69 81 Au 0.37500000000000 0.00000000000000 0.37500000000000 196.967 > 81 82 Au 0.87500000000000 0.00000000000000 0.37500000000000 196.967 > 81 83 Au 0.37500000000000 0.50000000000000 0.37500000000000 196.967 > 81 84 Au 0.87500000000000 0.50000000000000 0.37500000000000 196.967 > 81 85 Au 0.25000000000000 0.12500000000000 0.12500000000000 196.967 > 85 86 Au 0.75000000000000 0.12500000000000 0.12500000000000 196.967 > 85 87 Au 0.25000000000000 0.62500000000000 0.12500000000000 196.967 > 85 88 Au 0.75000000000000 0.62500000000000 0.12500000000000 196.967 > 85 89 Au 0.12500000000000 0.00000000000000 0.37500000000000 196.967 > 89 90 Au 0.62500000000000 0.00000000000000 0.37500000000000 196.967 > 89 91 Au 0.12500000000000 0.50000000000000 0.37500000000000 196.967 > 89 92 Au 0.62500000000000 0.50000000000000 0.37500000000000 196.967 > 89 93 Au 0.25000000000000 0.37500000000000 0.12500000000000 196.967 > 93 94 Au 0.75000000000000 0.37500000000000 0.12500000000000 196.967 > 93 95 Au 0.25000000000000 0.87500000000000 0.12500000000000 196.967 > 93 96 Au 0.75000000000000 0.87500000000000 0.12500000000000 196.967 > 93 97 Au 0.12500000000000 0.25000000000000 0.87500000000000 196.967 > 81 98 Au 0.62500000000000 0.25000000000000 0.87500000000000 196.967 > 81 99 Au 0.12500000000000 0.75000000000000 0.87500000000000 196.967 > 81 100 Au 0.62500000000000 0.75000000000000 0.87500000000000 196.967 > 81 101 Au 0.00000000000000 0.37500000000000 0.62500000000000 196.967 > 85 102 Au 0.50000000000000 0.37500000000000 0.62500000000000 196.967 > 85 103 Au 0.00000000000000 0.87500000000000 0.62500000000000 196.967 > 85 104 Au 0.50000000000000 0.87500000000000 0.62500000000000 196.967 > 85 105 Au 0.37500000000000 0.25000000000000 0.87500000000000 196.967 > 89 106 Au 0.87500000000000 0.25000000000000 0.87500000000000 196.967 > 89 107 Au 0.37500000000000 0.75000000000000 0.87500000000000 196.967 > 89 108 Au 0.87500000000000 0.75000000000000 0.87500000000000 196.967 > 89 109 Au 0.00000000000000 0.12500000000000 0.62500000000000 196.967 > 93 110 Au 0.50000000000000 0.12500000000000 0.62500000000000 196.967 > 93 111 Au 0.00000000000000 0.62500000000000 0.62500000000000 196.967 > 93 112 Au 0.50000000000000 0.62500000000000 0.62500000000000 196.967 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7219988 -0.0000019 0.0000000 0.0000019 5.7219988 0.0000000 0.0000000 0.0000000 7.5386590 -------------------------- Born effective charges -------------------------- 1 O -1.2910192 0.2467120 0.5611054 0.1917932 -1.6485428 -0.4643677 0.4839385 -0.5941983 -1.7917749 2 O -1.6485428 -0.1917932 0.4643677 -0.2467120 -1.2910192 0.5611054 0.5941983 0.4839385 -1.7917749 3 O -1.6485428 -0.1917932 -0.4643677 -0.2467120 -1.2910192 -0.5611054 -0.5941983 -0.4839385 -1.7917749 4 O -1.2910192 0.2467120 -0.5611054 0.1917932 -1.6485428 0.4643677 -0.4839385 0.5941983 -1.7917749 5 O -1.2910192 0.2467120 0.5611054 0.1917932 -1.6485428 -0.4643677 0.4839385 -0.5941983 -1.7917749 6 O -1.6485428 -0.1917932 0.4643677 -0.2467120 -1.2910192 0.5611054 0.5941983 0.4839385 -1.7917749 7 O -1.2910192 0.2467120 -0.5611054 0.1917932 -1.6485428 0.4643677 -0.4839385 0.5941983 -1.7917749 8 O -1.6485428 -0.1917932 -0.4643677 -0.2467120 -1.2910192 -0.5611054 -0.5941983 -0.4839385 -1.7917749 9 Sr 2.8224651 -0.0439902 -0.0000000 0.0439902 2.8224651 0.0000000 0.0000000 -0.0000000 2.4439664 10 Sr 2.8224651 -0.0439902 -0.0000000 0.0439902 2.8224651 0.0000000 0.0000000 -0.0000000 2.4439664 11 Au 0.5292243 -0.7744379 0.6047308 -0.7085904 2.5274345 0.3117246 0.1675475 -0.5282421 2.3615665 12 Au 2.5274345 0.7085904 0.3117246 0.7744379 0.5292243 -0.6047308 -0.5282421 -0.1675475 2.3615665 13 Au 0.5292243 -0.7744379 -0.6047308 -0.7085904 2.5274345 -0.3117246 -0.1675475 0.5282421 2.3615665 14 Au 2.5274345 0.7085904 -0.3117246 0.7744379 0.5292243 0.6047308 0.5282421 0.1675475 2.3615665 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, 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: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (zy) -0.00000001 (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 2026-01-07 23:17:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:17:30]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/a (88) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.091526114999999 3.091526114999999 5.079293865000000 b 3.091526114999999 -3.091526114999999 5.079293865000000 c 3.091526114999999 3.091526114999999 -5.079293865000000 Atomic positions (fractional): 1 O 0.01648290393582 0.64680955888602 0.06661413896192 15.999 2 O 0.39680955888602 0.83019541992409 0.13032665495020 15.999 3 O 0.69986876497390 0.26648290393582 0.86967334504980 15.999 4 O 0.58019541992409 0.94986876497390 0.93338586103808 15.999 5 O 0.73351709606418 0.60319044111398 0.43338586103808 15.999 6 O 0.35319044111398 0.41980458007591 0.36967334504980 15.999 7 O 0.16980458007591 0.30013123502610 0.56661413896192 15.999 8 O 0.05013123502610 0.98351709606418 0.63032665495020 15.999 9 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 10 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 11 Au 0.37500000000000 0.12500000000000 0.75000000000000 196.967 12 Au 0.37500000000000 0.62500000000000 0.75000000000000 196.967 13 Au 0.37500000000000 0.62500000000000 0.25000000000000 196.967 14 Au 0.87500000000000 0.62500000000000 0.25000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.366104459999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.366104459999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.158587730000001 Atomic positions (fractional): 1 O 0.17423519847803 0.35907187100293 0.29833916192996 15.999 > 1 2 O 0.67423519847803 0.35907187100293 0.29833916192996 15.999 > 1 3 O 0.17423519847803 0.85907187100293 0.29833916192996 15.999 > 1 4 O 0.67423519847803 0.85907187100293 0.29833916192996 15.999 > 1 5 O 0.39092812899707 0.17423519847803 0.04833916192996 15.999 > 5 6 O 0.89092812899707 0.17423519847803 0.04833916192996 15.999 > 5 7 O 0.39092812899707 0.67423519847803 0.04833916192996 15.999 > 5 8 O 0.89092812899707 0.67423519847803 0.04833916192996 15.999 > 5 9 O 0.10907187100293 0.32576480152197 0.04833916192996 15.999 > 9 10 O 0.60907187100293 0.32576480152197 0.04833916192996 15.999 > 9 11 O 0.10907187100293 0.82576480152197 0.04833916192996 15.999 > 9 12 O 0.60907187100293 0.82576480152197 0.04833916192996 15.999 > 9 13 O 0.32576480152197 0.14092812899707 0.29833916192996 15.999 > 13 14 O 0.82576480152197 0.14092812899707 0.29833916192996 15.999 > 13 15 O 0.32576480152197 0.64092812899707 0.29833916192996 15.999 > 13 16 O 0.82576480152197 0.64092812899707 0.29833916192996 15.999 > 13 17 O 0.07576480152197 0.14092812899707 0.45166083807004 15.999 > 17 18 O 0.57576480152197 0.14092812899707 0.45166083807004 15.999 > 17 19 O 0.07576480152197 0.64092812899707 0.45166083807004 15.999 > 17 20 O 0.57576480152197 0.64092812899707 0.45166083807004 15.999 > 17 21 O 0.10907187100293 0.07576480152197 0.20166083807004 15.999 > 21 22 O 0.60907187100293 0.07576480152197 0.20166083807004 15.999 > 21 23 O 0.10907187100293 0.57576480152197 0.20166083807004 15.999 > 21 24 O 0.60907187100293 0.57576480152197 0.20166083807004 15.999 > 21 25 O 0.42423519847803 0.35907187100293 0.45166083807004 15.999 > 25 26 O 0.92423519847803 0.35907187100293 0.45166083807004 15.999 > 25 27 O 0.42423519847803 0.85907187100293 0.45166083807004 15.999 > 25 28 O 0.92423519847803 0.85907187100293 0.45166083807004 15.999 > 25 29 O 0.39092812899707 0.42423519847803 0.20166083807004 15.999 > 29 30 O 0.89092812899707 0.42423519847803 0.20166083807004 15.999 > 29 31 O 0.39092812899707 0.92423519847803 0.20166083807004 15.999 > 29 32 O 0.89092812899707 0.92423519847803 0.20166083807004 15.999 > 29 33 O 0.42423519847803 0.10907187100293 0.79833916192996 15.999 > 1 34 O 0.92423519847803 0.10907187100293 0.79833916192996 15.999 > 1 35 O 0.42423519847803 0.60907187100293 0.79833916192996 15.999 > 1 36 O 0.92423519847803 0.60907187100293 0.79833916192996 15.999 > 1 37 O 0.14092812899707 0.42423519847803 0.54833916192996 15.999 > 5 38 O 0.64092812899707 0.42423519847803 0.54833916192996 15.999 > 5 39 O 0.14092812899707 0.92423519847803 0.54833916192996 15.999 > 5 40 O 0.64092812899707 0.92423519847803 0.54833916192996 15.999 > 5 41 O 0.35907187100293 0.07576480152197 0.54833916192996 15.999 > 9 42 O 0.85907187100293 0.07576480152197 0.54833916192996 15.999 > 9 43 O 0.35907187100293 0.57576480152197 0.54833916192996 15.999 > 9 44 O 0.85907187100293 0.57576480152197 0.54833916192996 15.999 > 9 45 O 0.07576480152197 0.39092812899707 0.79833916192996 15.999 > 13 46 O 0.57576480152197 0.39092812899707 0.79833916192996 15.999 > 13 47 O 0.07576480152197 0.89092812899707 0.79833916192996 15.999 > 13 48 O 0.57576480152197 0.89092812899707 0.79833916192996 15.999 > 13 49 O 0.32576480152197 0.39092812899707 0.95166083807004 15.999 > 17 50 O 0.82576480152197 0.39092812899707 0.95166083807004 15.999 > 17 51 O 0.32576480152197 0.89092812899707 0.95166083807004 15.999 > 17 52 O 0.82576480152197 0.89092812899707 0.95166083807004 15.999 > 17 53 O 0.35907187100293 0.32576480152197 0.70166083807004 15.999 > 21 54 O 0.85907187100293 0.32576480152197 0.70166083807004 15.999 > 21 55 O 0.35907187100293 0.82576480152197 0.70166083807004 15.999 > 21 56 O 0.85907187100293 0.82576480152197 0.70166083807004 15.999 > 21 57 O 0.17423519847803 0.10907187100293 0.95166083807004 15.999 > 25 58 O 0.67423519847803 0.10907187100293 0.95166083807004 15.999 > 25 59 O 0.17423519847803 0.60907187100293 0.95166083807004 15.999 > 25 60 O 0.67423519847803 0.60907187100293 0.95166083807004 15.999 > 25 61 O 0.14092812899707 0.17423519847803 0.70166083807004 15.999 > 29 62 O 0.64092812899707 0.17423519847803 0.70166083807004 15.999 > 29 63 O 0.14092812899707 0.67423519847803 0.70166083807004 15.999 > 29 64 O 0.64092812899707 0.67423519847803 0.70166083807004 15.999 > 29 65 Sr 0.00000000000000 0.25000000000000 0.25000000000000 87.620 > 65 66 Sr 0.50000000000000 0.25000000000000 0.25000000000000 87.620 > 65 67 Sr 0.00000000000000 0.75000000000000 0.25000000000000 87.620 > 65 68 Sr 0.50000000000000 0.75000000000000 0.25000000000000 87.620 > 65 69 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 69 70 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 69 71 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 69 72 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 69 73 Sr 0.25000000000000 0.00000000000000 0.75000000000000 87.620 > 65 74 Sr 0.75000000000000 0.00000000000000 0.75000000000000 87.620 > 65 75 Sr 0.25000000000000 0.50000000000000 0.75000000000000 87.620 > 65 76 Sr 0.75000000000000 0.50000000000000 0.75000000000000 87.620 > 65 77 Sr 0.25000000000000 0.25000000000000 0.50000000000000 87.620 > 69 78 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 > 69 79 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 > 69 80 Sr 0.75000000000000 0.75000000000000 0.50000000000000 87.620 > 69 81 Au 0.37500000000000 0.00000000000000 0.37500000000000 196.967 > 81 82 Au 0.87500000000000 0.00000000000000 0.37500000000000 196.967 > 81 83 Au 0.37500000000000 0.50000000000000 0.37500000000000 196.967 > 81 84 Au 0.87500000000000 0.50000000000000 0.37500000000000 196.967 > 81 85 Au 0.25000000000000 0.12500000000000 0.12500000000000 196.967 > 85 86 Au 0.75000000000000 0.12500000000000 0.12500000000000 196.967 > 85 87 Au 0.25000000000000 0.62500000000000 0.12500000000000 196.967 > 85 88 Au 0.75000000000000 0.62500000000000 0.12500000000000 196.967 > 85 89 Au 0.12500000000000 0.00000000000000 0.37500000000000 196.967 > 89 90 Au 0.62500000000000 0.00000000000000 0.37500000000000 196.967 > 89 91 Au 0.12500000000000 0.50000000000000 0.37500000000000 196.967 > 89 92 Au 0.62500000000000 0.50000000000000 0.37500000000000 196.967 > 89 93 Au 0.25000000000000 0.37500000000000 0.12500000000000 196.967 > 93 94 Au 0.75000000000000 0.37500000000000 0.12500000000000 196.967 > 93 95 Au 0.25000000000000 0.87500000000000 0.12500000000000 196.967 > 93 96 Au 0.75000000000000 0.87500000000000 0.12500000000000 196.967 > 93 97 Au 0.12500000000000 0.25000000000000 0.87500000000000 196.967 > 81 98 Au 0.62500000000000 0.25000000000000 0.87500000000000 196.967 > 81 99 Au 0.12500000000000 0.75000000000000 0.87500000000000 196.967 > 81 100 Au 0.62500000000000 0.75000000000000 0.87500000000000 196.967 > 81 101 Au 0.00000000000000 0.37500000000000 0.62500000000000 196.967 > 85 102 Au 0.50000000000000 0.37500000000000 0.62500000000000 196.967 > 85 103 Au 0.00000000000000 0.87500000000000 0.62500000000000 196.967 > 85 104 Au 0.50000000000000 0.87500000000000 0.62500000000000 196.967 > 85 105 Au 0.37500000000000 0.25000000000000 0.87500000000000 196.967 > 89 106 Au 0.87500000000000 0.25000000000000 0.87500000000000 196.967 > 89 107 Au 0.37500000000000 0.75000000000000 0.87500000000000 196.967 > 89 108 Au 0.87500000000000 0.75000000000000 0.87500000000000 196.967 > 89 109 Au 0.00000000000000 0.12500000000000 0.62500000000000 196.967 > 93 110 Au 0.50000000000000 0.12500000000000 0.62500000000000 196.967 > 93 111 Au 0.00000000000000 0.62500000000000 0.62500000000000 196.967 > 93 112 Au 0.50000000000000 0.62500000000000 0.62500000000000 196.967 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.7219988 -0.0000019 0.0000000 0.0000019 5.7219988 0.0000000 0.0000000 0.0000000 7.5386590 -------------------------- Born effective charges -------------------------- 1 O -1.2910192 0.2467120 0.5611054 0.1917932 -1.6485428 -0.4643677 0.4839385 -0.5941983 -1.7917749 2 O -1.6485428 -0.1917932 0.4643677 -0.2467120 -1.2910192 0.5611054 0.5941983 0.4839385 -1.7917749 3 O -1.6485428 -0.1917932 -0.4643677 -0.2467120 -1.2910192 -0.5611054 -0.5941983 -0.4839385 -1.7917749 4 O -1.2910192 0.2467120 -0.5611054 0.1917932 -1.6485428 0.4643677 -0.4839385 0.5941983 -1.7917749 5 O -1.2910192 0.2467120 0.5611054 0.1917932 -1.6485428 -0.4643677 0.4839385 -0.5941983 -1.7917749 6 O -1.6485428 -0.1917932 0.4643677 -0.2467120 -1.2910192 0.5611054 0.5941983 0.4839385 -1.7917749 7 O -1.2910192 0.2467120 -0.5611054 0.1917932 -1.6485428 0.4643677 -0.4839385 0.5941983 -1.7917749 8 O -1.6485428 -0.1917932 -0.4643677 -0.2467120 -1.2910192 -0.5611054 -0.5941983 -0.4839385 -1.7917749 9 Sr 2.8224651 -0.0439902 -0.0000000 0.0439902 2.8224651 0.0000000 0.0000000 -0.0000000 2.4439664 10 Sr 2.8224651 -0.0439902 -0.0000000 0.0439902 2.8224651 0.0000000 0.0000000 -0.0000000 2.4439664 11 Au 0.5292243 -0.7744379 0.6047308 -0.7085904 2.5274345 0.3117246 0.1675475 -0.5282421 2.3615665 12 Au 2.5274345 0.7085904 0.3117246 0.7744379 0.5292243 -0.6047308 -0.5282421 -0.1675475 2.3615665 13 Au 0.5292243 -0.7744379 -0.6047308 -0.7085904 2.5274345 -0.3117246 -0.1675475 0.5282421 2.3615665 14 Au 2.5274345 0.7085904 -0.3117246 0.7744379 0.5292243 0.6047308 0.5282421 0.1675475 2.3615665 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 8 80 ] Grid generation matrix: [ 0 8 8 ] [ 8 0 8 ] [ 5 5 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.72, Number of G-points: 299, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/102) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102 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 3.054 ( 0.000 0.000 0.000) 0.000 3.086 ( 0.000 0.000 0.000) 0.000 3.525 ( 0.000 0.000 -0.000) 0.000 3.525 ( 0.000 0.000 -0.000) 0.000 3.692 ( 0.000 0.000 0.000) 0.000 3.775 ( 0.000 -0.000 -0.000) 0.000 3.810 ( 0.000 0.000 -0.000) 0.000 3.810 ( 0.000 0.000 0.000) 0.000 4.161 ( 0.000 0.000 0.000) 0.000 4.161 ( 0.000 0.000 -0.000) 0.000 4.209 ( 0.000 0.000 0.000) 0.000 4.312 ( 0.000 0.000 -0.000) 0.000 5.702 ( 0.000 -0.000 -0.000) 0.000 5.702 ( 0.000 0.000 0.000) 0.000 6.502 ( -0.000 0.000 -0.000) 0.000 7.029 ( 0.000 0.000 -0.000) 0.000 7.500 ( -0.000 0.000 0.000) 0.000 7.500 ( 0.000 0.000 -0.000) 0.000 8.270 ( -0.000 0.000 0.000) 0.000 9.814 ( -0.000 0.000 -0.000) 0.000 9.814 ( 0.000 0.000 -0.000) 0.000 10.110 ( 0.000 0.000 -0.000) 0.000 10.751 ( 0.000 0.000 -0.000) 0.000 13.636 ( 0.000 0.000 0.000) 0.000 13.821 ( -0.000 0.000 -0.000) 0.000 13.821 ( 0.000 -0.000 0.000) 0.000 14.635 ( 0.000 0.000 0.000) 0.000 15.906 ( 0.000 -0.000 0.000) 0.000 16.317 ( -0.000 0.000 -0.000) 0.000 16.317 ( 0.000 0.000 0.000) 0.000 16.998 ( 0.000 0.000 -0.000) 0.000 17.560 ( 0.000 0.000 0.000) 0.000 17.850 ( 0.000 0.000 0.000) 0.000 17.850 ( 0.000 0.000 -0.000) 0.000 18.404 ( 0.000 -0.000 0.000) 0.000 18.432 ( 0.000 0.000 -0.000) 0.000 18.567 ( -0.000 0.000 -0.000) 0.000 18.567 ( 0.000 0.000 -0.000) 0.000 18.825 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/102) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( 1.672 25.810 0.000) 25.864 0.650 ( 16.066 16.199 0.000) 22.815 1.113 ( 32.344 20.747 -0.000) 38.426 2.972 ( -4.042 -4.594 -0.000) 6.119 3.095 ( 0.324 0.210 -0.000) 0.386 3.474 ( -1.687 -4.786 -0.000) 5.074 3.509 ( -3.714 2.072 0.000) 4.253 3.519 ( -11.787 -4.850 0.000) 12.746 3.623 ( -1.431 -9.019 -0.000) 9.132 3.746 ( 0.678 -7.170 -0.000) 7.202 3.941 ( -2.056 -5.916 -0.000) 6.263 4.202 ( -6.730 5.509 0.000) 8.697 4.245 ( 1.527 -6.438 -0.000) 6.617 4.280 ( 2.296 6.315 0.000) 6.720 4.570 ( 5.480 5.843 0.000) 8.011 5.577 ( -5.941 -7.260 -0.000) 9.380 5.707 ( -2.149 -0.695 0.000) 2.259 6.634 ( 5.584 5.531 -0.000) 7.859 6.929 ( -4.601 -4.625 -0.000) 6.524 7.573 ( 2.143 4.104 0.000) 4.630 7.638 ( 7.456 5.578 -0.000) 9.312 8.333 ( 3.950 2.377 -0.000) 4.610 9.786 ( -4.825 1.418 0.000) 5.029 10.040 ( -3.265 -3.303 -0.000) 4.644 10.176 ( 2.091 -2.857 -0.000) 3.541 10.670 ( -3.918 -4.021 -0.000) 5.614 13.645 ( 0.055 0.719 0.000) 0.721 13.783 ( -1.031 -2.320 -0.000) 2.539 13.887 ( 2.575 4.451 0.000) 5.142 14.511 ( -5.323 -4.653 0.000) 7.070 15.854 ( -2.758 -2.983 -0.000) 4.063 16.296 ( 1.752 -7.429 -0.000) 7.633 16.756 ( -0.669 6.541 0.000) 6.575 16.930 ( -2.723 -2.972 -0.000) 4.031 17.592 ( 1.382 1.509 0.000) 2.046 17.825 ( -1.352 -0.653 0.000) 1.502 17.929 ( 4.035 3.451 -0.000) 5.310 18.420 ( -0.696 0.491 0.000) 0.852 18.424 ( 0.780 0.790 0.000) 1.110 18.616 ( 2.706 0.871 -0.000) 2.843 18.835 ( 0.418 0.371 -0.000) 0.559 19.432 ( -3.165 -1.940 0.000) 3.712 ======================= Grid point 2 (3/102) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( 1.113 23.387 0.000) 23.413 1.302 ( 15.622 16.339 0.000) 22.605 2.093 ( 24.399 17.336 -0.000) 29.930 2.698 ( -7.526 -9.552 -0.000) 12.161 3.011 ( -3.125 -9.031 -0.000) 9.557 3.288 ( -3.060 -8.728 -0.000) 9.249 3.293 ( -2.924 2.995 0.000) 4.185 3.423 ( -0.982 -7.256 -0.000) 7.322 3.469 ( -7.694 4.711 0.000) 9.021 3.544 ( -0.525 -11.089 -0.000) 11.102 3.832 ( -0.121 -3.789 -0.000) 3.791 4.092 ( -5.256 -2.568 0.000) 5.850 4.173 ( -1.136 -2.182 -0.000) 2.460 4.440 ( 1.860 4.715 0.000) 5.069 4.679 ( -2.384 1.678 0.000) 2.915 5.258 ( -7.846 -9.027 -0.000) 11.960 5.694 ( 1.422 0.826 -0.000) 1.644 6.684 ( -7.052 -7.321 -0.000) 10.165 6.889 ( 7.042 6.289 -0.000) 9.441 7.698 ( 0.233 4.279 0.000) 4.285 7.990 ( 12.045 8.632 -0.000) 14.819 8.533 ( 8.217 5.292 -0.000) 9.774 9.653 ( -9.621 -0.102 0.000) 9.621 9.874 ( -4.233 -4.448 -0.000) 6.140 10.160 ( 2.286 -3.535 -0.000) 4.210 10.441 ( -6.786 -7.456 -0.000) 10.082 13.660 ( 0.196 0.276 0.000) 0.338 13.711 ( -1.030 -2.200 -0.000) 2.429 14.128 ( 6.076 11.092 0.000) 12.647 14.342 ( -3.984 -0.358 0.000) 4.000 15.636 ( -7.645 -8.843 -0.000) 11.690 16.050 ( -1.968 -15.302 -0.000) 15.428 16.832 ( -0.287 -2.185 -0.000) 2.204 16.922 ( -0.371 8.272 0.000) 8.281 17.664 ( 1.672 2.226 0.000) 2.784 17.793 ( -1.141 0.438 0.000) 1.222 18.130 ( 6.569 5.085 -0.000) 8.307 18.436 ( -0.299 1.633 0.000) 1.661 18.452 ( 0.316 0.848 0.000) 0.905 18.679 ( 2.323 0.095 -0.000) 2.325 18.846 ( 0.155 -0.153 -0.000) 0.218 19.278 ( -5.502 -4.520 0.000) 7.120 ======================= Grid point 3 (4/102) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( 1.262 21.015 0.000) 21.053 1.918 ( 12.592 14.971 0.000) 19.562 2.373 ( -2.580 -11.259 -0.000) 11.551 2.625 ( 2.451 2.892 0.000) 3.790 2.733 ( -0.841 -10.749 -0.000) 10.782 3.001 ( -7.293 -8.866 -0.000) 11.480 3.280 ( 1.241 -4.505 -0.000) 4.673 3.309 ( -3.991 -0.868 0.000) 4.084 3.456 ( 2.051 9.037 0.000) 9.267 3.526 ( 3.788 3.142 -0.000) 4.921 3.773 ( 0.811 -2.547 -0.000) 2.672 3.986 ( 1.936 -2.216 -0.000) 2.942 4.057 ( -3.402 -5.326 -0.000) 6.319 4.482 ( -2.248 -5.729 -0.000) 6.155 4.613 ( -5.940 6.548 0.000) 8.840 4.933 ( -5.646 -8.618 -0.000) 10.303 5.813 ( 5.108 4.353 -0.000) 6.711 6.371 ( -7.803 -8.181 -0.000) 11.306 7.165 ( 8.025 6.119 -0.000) 10.092 7.688 ( -5.515 -0.957 0.000) 5.597 8.431 ( 12.609 9.411 -0.000) 15.734 8.844 ( 10.017 4.126 -0.000) 10.834 9.429 ( -10.956 1.213 0.000) 11.023 9.725 ( -3.071 -3.786 -0.000) 4.875 10.107 ( -0.273 -3.864 -0.000) 3.874 10.135 ( -6.172 -7.551 -0.000) 9.752 13.658 ( 0.481 -0.983 -0.000) 1.094 13.664 ( -0.790 -0.551 0.000) 0.963 14.395 ( 1.884 8.083 0.000) 8.299 14.571 ( 8.207 17.457 0.000) 19.291 15.208 ( -10.606 -13.694 -0.000) 17.321 15.636 ( -4.431 -18.856 -0.000) 19.369 16.853 ( 4.368 -0.340 -0.000) 4.381 17.012 ( -3.876 4.368 0.000) 5.840 17.740 ( 1.510 1.912 0.000) 2.436 17.795 ( -0.727 1.213 0.000) 1.414 18.345 ( 6.576 0.361 -0.000) 6.585 18.447 ( -1.923 1.254 0.000) 2.296 18.512 ( 1.091 6.321 0.000) 6.414 18.723 ( 2.061 0.248 -0.000) 2.076 18.829 ( -0.391 -1.211 -0.000) 1.273 19.039 ( -6.330 -6.882 -0.000) 9.350 ======================= Grid point 4 (5/102) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.994 ( -1.598 -16.736 -0.000) 16.812 1.994 ( 1.598 16.736 0.000) 16.812 2.452 ( -6.621 -10.375 -0.000) 12.308 2.452 ( 6.621 10.375 0.000) 12.308 2.693 ( -9.952 0.203 0.000) 9.954 2.693 ( 9.952 -0.203 -0.000) 9.954 3.261 ( 3.143 -2.028 -0.000) 3.741 3.261 ( -3.143 2.028 0.000) 3.741 3.640 ( 2.277 -3.324 -0.000) 4.029 3.640 ( -2.277 3.324 0.000) 4.029 3.827 ( -6.498 -3.913 0.000) 7.585 3.827 ( 6.498 3.913 -0.000) 7.585 4.182 ( -11.535 -5.459 0.000) 12.762 4.182 ( 11.535 5.459 -0.000) 12.762 4.711 ( -0.967 -6.730 -0.000) 6.799 4.711 ( 0.967 6.730 0.000) 6.799 6.060 ( -7.219 -7.115 0.000) 10.136 6.060 ( 7.219 7.115 -0.000) 10.136 7.460 ( -8.887 -5.510 0.000) 10.456 7.460 ( 8.887 5.510 -0.000) 10.456 8.832 ( -7.312 -8.080 -0.000) 10.897 8.832 ( 7.312 8.080 0.000) 10.897 9.494 ( -4.241 -10.323 -0.000) 11.160 9.494 ( 4.241 10.323 0.000) 11.160 10.022 ( -0.739 -1.555 -0.000) 1.722 10.022 ( 0.739 1.555 0.000) 1.722 13.651 ( 0.775 -0.720 -0.000) 1.058 13.651 ( -0.775 0.720 0.000) 1.058 14.724 ( -8.209 -13.122 -0.000) 15.478 14.724 ( 8.209 13.122 0.000) 15.478 15.121 ( -7.304 -19.737 -0.000) 21.045 15.121 ( 7.304 19.737 0.000) 21.045 16.956 ( -6.046 0.988 0.000) 6.126 16.956 ( 6.046 -0.988 -0.000) 6.126 17.791 ( -1.108 -0.224 0.000) 1.130 17.791 ( 1.108 0.224 -0.000) 1.130 18.414 ( -3.689 1.534 0.000) 3.995 18.414 ( 3.689 -1.534 -0.000) 3.995 18.738 ( -1.244 -7.874 -0.000) 7.972 18.738 ( 1.244 7.874 0.000) 7.972 18.798 ( -2.510 0.391 0.000) 2.540 18.798 ( 2.510 -0.391 -0.000) 2.540 ======================= Grid point 9 (6/102) ======================= q-point: (-0.39 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( -10.004 -17.214 -13.144) 23.858 1.716 ( 0.869 -17.424 -13.385) 21.989 2.430 ( 4.239 12.893 8.636) 16.087 2.547 ( -1.123 4.115 -1.513) 4.526 2.766 ( 8.302 -5.790 1.590) 10.246 2.860 ( -4.903 13.428 0.446) 14.302 3.342 ( -0.302 0.825 2.690) 2.830 3.427 ( 1.794 1.548 3.583) 4.296 3.534 ( 1.310 -2.494 2.353) 3.671 3.642 ( -1.622 4.809 -0.429) 5.093 3.810 ( 0.590 -6.444 -8.299) 10.524 3.979 ( 3.479 0.169 -6.934) 7.759 4.253 ( -5.447 -1.317 6.448) 8.543 4.555 ( 8.699 -4.594 4.048) 10.638 4.604 ( -7.035 -0.732 -0.008) 7.073 5.000 ( -2.427 12.698 15.539) 20.214 5.426 ( 1.739 1.158 1.751) 2.727 6.565 ( -0.004 2.870 5.085) 5.839 6.969 ( 0.069 -0.424 -5.074) 5.092 7.901 ( -0.262 -2.146 -4.160) 4.688 8.348 ( -0.797 -10.632 -13.289) 17.037 8.675 ( 1.531 -5.963 -9.589) 11.395 9.415 ( 1.577 7.230 11.129) 13.365 9.689 ( -5.553 3.577 7.088) 9.688 10.043 ( 3.813 1.513 3.422) 5.342 10.314 ( -0.408 1.172 4.356) 4.529 13.459 ( -0.426 4.551 2.329) 5.130 13.810 ( 1.506 0.947 -0.291) 1.802 14.489 ( -10.258 -0.578 -7.691) 12.834 14.651 ( 7.675 -9.301 -22.738) 25.738 15.426 ( -0.125 3.502 11.079) 11.619 15.668 ( 2.079 10.889 22.456) 25.043 16.336 ( 0.397 -0.864 5.692) 5.771 16.947 ( -0.852 -3.375 0.782) 3.568 17.687 ( -0.321 0.055 -1.648) 1.679 18.050 ( 0.154 -1.086 -1.716) 2.036 18.107 ( 0.395 -2.180 -4.273) 4.813 18.564 ( -1.668 -3.573 -1.026) 4.075 18.644 ( -1.166 0.694 -2.796) 3.108 18.789 ( 3.262 -0.755 -8.691) 9.314 18.838 ( -1.187 -0.589 0.213) 1.342 19.200 ( 0.195 7.208 6.639) 9.802 ======================= Grid point 10 (7/102) ======================= q-point: (-0.39 -0.01 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 3.734 -9.697 -16.648) 19.625 1.478 ( 8.985 -15.461 -16.161) 24.103 2.414 ( 3.811 -8.546 -18.449) 20.686 2.757 ( -3.637 0.713 1.297) 3.926 2.828 ( 2.329 10.438 5.806) 12.169 3.078 ( -3.775 9.552 9.376) 13.907 3.311 ( -3.452 1.072 7.760) 8.560 3.449 ( 0.682 -1.844 4.472) 4.885 3.503 ( -1.111 4.613 0.494) 4.771 3.682 ( -5.096 -3.515 -2.748) 6.773 3.804 ( 6.115 5.002 1.674) 8.075 3.960 ( -5.708 -2.033 4.389) 7.482 4.145 ( -1.393 -0.734 -0.891) 1.808 4.485 ( -0.726 -3.639 6.287) 7.300 4.575 ( 5.682 -4.066 -1.820) 7.220 5.205 ( -1.287 9.493 10.158) 13.963 5.460 ( -0.152 -0.395 9.041) 9.051 6.584 ( -2.514 2.353 11.277) 11.791 7.004 ( 0.924 1.375 -13.009) 13.114 7.877 ( 1.186 -1.156 -9.694) 9.835 8.103 ( -0.194 -8.378 -12.239) 14.833 8.660 ( 7.072 -6.848 -10.961) 14.732 9.480 ( -6.949 4.698 7.339) 11.145 9.738 ( 3.700 4.770 9.117) 10.934 10.103 ( -0.482 -2.019 5.382) 5.769 10.301 ( -2.233 2.131 10.658) 11.096 13.571 ( 0.355 5.687 1.612) 5.921 13.905 ( 0.338 1.170 -6.098) 6.219 14.173 ( -7.733 -1.053 -9.746) 12.485 14.753 ( 9.646 -5.197 -16.177) 19.539 15.351 ( -11.669 6.568 19.407) 23.578 15.992 ( 5.279 5.410 11.921) 14.115 16.285 ( 3.515 -5.766 15.511) 16.917 16.859 ( 0.708 -4.054 3.082) 5.141 17.714 ( 1.345 0.794 -4.417) 4.685 18.021 ( 0.150 -2.107 -2.366) 3.172 18.080 ( 1.251 -2.219 -6.645) 7.116 18.482 ( -1.024 -0.474 -2.502) 2.745 18.637 ( -1.007 1.369 -4.292) 4.616 18.791 ( -0.068 -2.128 -2.201) 3.062 18.826 ( 0.714 -0.085 -3.096) 3.179 19.325 ( -6.089 9.882 3.983) 12.272 ======================= Grid point 11 (8/102) ======================= q-point: (-0.39 -0.01 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( 17.708 -1.383 -13.680) 22.419 1.460 ( 15.905 -11.294 -14.647) 24.394 2.420 ( 12.212 -5.257 -24.677) 28.030 2.624 ( -12.915 4.021 7.820) 15.624 2.809 ( -9.826 -0.958 5.765) 11.433 3.214 ( -4.740 3.757 7.783) 9.857 3.267 ( -4.876 3.597 5.935) 8.482 3.442 ( 0.214 1.554 4.432) 4.701 3.463 ( -4.979 -0.800 1.880) 5.382 3.641 ( 2.950 4.667 -0.064) 5.521 3.785 ( -2.406 -3.581 -0.409) 4.333 3.968 ( -1.363 0.769 -3.582) 3.909 4.228 ( 5.977 7.132 2.700) 9.690 4.375 ( -0.393 -4.491 9.779) 10.768 4.650 ( 6.270 -3.977 -2.561) 7.854 5.266 ( -7.343 1.321 10.582) 12.948 5.407 ( -1.463 0.366 8.514) 8.646 6.584 ( -2.309 2.476 11.093) 11.598 7.003 ( -1.442 -0.883 -13.025) 13.134 7.888 ( 1.497 -1.446 -8.815) 9.057 8.101 ( 8.570 0.591 -12.756) 15.379 8.641 ( 5.736 -7.147 -11.760) 14.909 9.463 ( -5.371 5.585 10.806) 13.297 9.876 ( 2.375 -4.647 4.155) 6.671 9.973 ( -4.654 2.843 8.865) 10.408 10.321 ( -1.257 2.070 9.233) 9.546 13.618 ( -5.555 -0.702 -2.623) 6.183 13.781 ( -2.582 1.088 2.077) 3.488 14.315 ( 5.910 8.802 -15.776) 19.008 14.709 ( 2.929 -11.774 -10.184) 15.840 15.345 ( -6.734 11.660 14.246) 19.603 15.935 ( -6.441 -5.549 16.143) 18.245 16.324 ( 4.873 -3.036 10.033) 11.560 16.862 ( 4.827 -0.942 5.563) 7.425 17.722 ( -0.497 -1.357 -4.159) 4.403 18.010 ( 1.999 -0.183 -3.838) 4.331 18.076 ( 1.667 -1.195 -4.622) 5.057 18.504 ( 2.035 0.903 -1.738) 2.824 18.664 ( -0.317 1.640 -5.033) 5.303 18.745 ( -0.283 -0.838 -4.082) 4.177 18.838 ( 0.814 -0.393 -2.111) 2.296 19.321 ( -10.123 6.133 4.496) 12.661 ======================= Grid point 13 (9/102) ======================= q-point: (-0.39 -0.01 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 16.455 -6.062 -12.826) 21.726 2.091 ( 10.526 5.115 -3.671) 12.265 2.270 ( -11.541 5.678 8.891) 15.636 2.396 ( -9.229 -2.641 -1.622) 9.736 2.601 ( -1.407 1.543 7.261) 7.555 3.047 ( 3.992 2.827 2.777) 5.625 3.273 ( -2.669 -3.039 -4.315) 5.914 3.411 ( -2.921 1.670 -1.273) 3.597 3.451 ( -3.882 -5.174 -0.892) 6.530 3.595 ( 1.096 -0.109 1.357) 1.748 3.958 ( 6.205 0.577 -10.682) 12.367 4.030 ( 0.154 -0.667 -0.325) 0.758 4.188 ( 0.224 -3.615 5.375) 6.482 4.431 ( -4.477 -4.295 -1.252) 6.329 4.698 ( 3.327 -0.585 4.386) 5.537 4.879 ( -4.236 7.741 4.314) 9.823 5.411 ( -3.146 1.825 0.372) 3.656 6.457 ( -3.714 -3.696 -2.463) 5.790 7.051 ( 4.067 3.243 3.722) 6.396 7.951 ( 2.506 -0.680 -0.531) 2.651 8.396 ( 4.401 -6.606 -2.793) 8.415 8.933 ( 4.267 8.085 -4.994) 10.417 9.307 ( -3.986 1.761 5.704) 7.178 9.553 ( -1.007 -2.432 1.720) 3.144 10.021 ( -4.704 0.297 0.293) 4.723 10.256 ( -1.402 -2.625 -0.263) 2.987 13.474 ( 1.937 4.813 5.569) 7.611 13.772 ( -2.982 -1.198 -2.855) 4.299 14.345 ( 6.033 -9.837 -10.445) 15.565 15.011 ( 7.847 9.491 -21.434) 24.720 15.097 ( -7.038 -14.370 16.396) 22.910 15.675 ( -8.482 11.718 12.312) 18.996 16.400 ( -0.576 4.874 5.922) 7.691 16.926 ( -2.270 -2.140 -5.595) 6.406 17.721 ( 1.128 2.306 0.064) 2.568 18.074 ( 0.485 0.624 -2.727) 2.839 18.157 ( 1.571 1.019 1.136) 2.190 18.551 ( 0.263 -3.100 -3.803) 4.914 18.630 ( 2.332 -1.908 -0.934) 3.154 18.806 ( 0.553 -3.304 4.325) 5.470 18.874 ( 2.907 1.218 -5.499) 6.338 19.060 ( -3.659 -2.824 5.474) 7.164 ======================= Grid point 14 (10/102) ======================= q-point: ( 0.61 -0.01 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.893 ( -3.035 2.737 4.133) 5.812 1.979 ( 0.146 -3.136 -3.916) 5.019 2.220 ( -10.032 7.542 11.742) 17.187 2.509 ( 10.726 4.910 -7.764) 14.122 2.783 ( 9.901 3.403 3.765) 11.126 2.986 ( -4.271 -12.447 -4.926) 14.051 3.031 ( -2.658 -6.279 -2.777) 7.362 3.368 ( -0.658 1.292 -0.215) 1.465 3.447 ( 1.981 1.496 -6.880) 7.314 3.588 ( 0.358 -2.859 2.937) 4.115 3.997 ( -1.607 -2.072 0.880) 2.766 4.006 ( 0.138 -0.748 0.535) 0.930 4.119 ( -4.180 2.485 9.074) 10.295 4.337 ( -1.668 3.445 -6.718) 7.732 4.794 ( 1.734 -3.939 -0.626) 4.349 4.922 ( 4.437 0.426 -6.661) 8.015 5.409 ( -7.260 7.871 0.936) 10.749 6.310 ( -0.968 -4.364 -7.731) 8.930 7.212 ( 3.177 2.963 9.343) 10.304 7.927 ( 4.088 -6.975 -0.379) 8.093 8.378 ( -0.944 1.526 8.948) 9.127 9.015 ( 1.432 -2.221 0.438) 2.679 9.352 ( -5.426 8.569 8.353) 13.139 9.590 ( 4.179 -0.460 -12.408) 13.101 9.908 ( -3.267 0.003 -3.081) 4.490 10.163 ( -1.262 -3.373 -2.989) 4.680 13.638 ( -3.136 -1.175 -0.356) 3.368 13.739 ( 6.607 7.570 5.568) 11.488 14.325 ( 7.706 -7.228 -7.080) 12.719 14.661 ( -3.994 -14.589 7.810) 17.022 15.335 ( 1.527 10.503 -8.486) 13.589 15.720 ( -3.915 5.332 -2.048) 6.925 16.422 ( -8.239 3.306 0.685) 8.904 16.850 ( -1.655 1.848 -4.435) 5.082 17.796 ( 0.333 2.544 -0.306) 2.584 18.083 ( -0.312 0.269 -2.440) 2.475 18.223 ( 0.733 2.488 6.830) 7.306 18.491 ( 0.386 -2.286 -2.017) 3.073 18.649 ( 3.787 -2.437 -1.794) 4.848 18.719 ( 0.355 -5.792 7.325) 9.345 18.945 ( 4.919 -2.458 -4.313) 6.989 18.961 ( -0.962 -1.701 3.377) 3.902 ======================= Grid point 15 (11/102) ======================= q-point: ( 0.61 -0.01 -0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( -7.717 7.700 14.534) 18.168 2.171 ( 1.323 4.128 1.634) 4.633 2.247 ( 1.312 5.540 2.172) 6.093 2.542 ( -8.607 -11.315 -7.631) 16.135 2.648 ( 1.413 -9.585 -0.687) 9.713 2.947 ( 7.881 -0.894 -1.114) 8.009 3.100 ( 4.043 6.095 -8.901) 11.520 3.395 ( -2.111 2.648 -0.356) 3.405 3.480 ( 3.196 -6.516 3.057) 7.875 3.569 ( 4.876 0.171 -5.836) 7.607 3.862 ( -5.077 -0.753 -1.453) 5.334 4.085 ( 0.407 5.249 10.595) 11.831 4.099 ( 1.310 -0.990 -5.093) 5.351 4.457 ( -0.602 7.631 -3.147) 8.276 4.620 ( -1.045 -7.551 0.076) 7.623 5.018 ( 1.948 -1.574 -1.528) 2.934 5.385 ( -8.385 5.948 -2.761) 10.645 6.308 ( 4.224 1.021 -7.624) 8.776 7.202 ( -3.090 -3.594 8.307) 9.564 7.953 ( 7.497 -2.972 2.721) 8.512 8.356 ( -1.651 0.065 6.363) 6.574 9.051 ( 2.804 -0.523 2.807) 4.002 9.355 ( -6.606 2.070 1.005) 6.996 9.519 ( -4.069 0.524 -3.211) 5.210 10.006 ( 3.793 2.507 -5.440) 7.090 10.106 ( 1.382 0.010 -4.192) 4.414 13.510 ( -4.234 -1.723 -0.790) 4.639 14.022 ( 1.989 -0.400 6.493) 6.803 14.252 ( 2.959 -1.922 11.835) 12.350 14.567 ( 13.416 -3.530 -13.194) 19.145 15.393 ( -9.825 3.076 4.828) 11.371 15.748 ( -0.161 -0.386 -13.300) 13.307 16.271 ( -10.353 5.691 -4.773) 12.741 16.930 ( 0.769 4.406 0.796) 4.543 17.800 ( -2.266 -0.173 0.369) 2.303 18.084 ( -0.972 0.798 -0.945) 1.573 18.234 ( -1.070 -1.362 3.424) 3.837 18.520 ( 2.170 2.567 3.032) 4.527 18.630 ( 1.640 -3.555 3.599) 5.317 18.684 ( 4.921 -3.312 -1.498) 6.118 18.947 ( 2.224 -2.286 0.679) 3.261 18.974 ( 2.961 -1.554 -1.251) 3.570 ======================= Grid point 16 (12/102) ======================= q-point: (-0.39 -0.01 -0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.937 ( 3.848 5.085 9.210) 11.202 2.043 ( -3.198 -8.866 -3.009) 9.894 2.118 ( -6.786 -7.614 -5.362) 11.523 2.472 ( 2.129 2.542 -4.052) 5.236 2.571 ( -1.096 9.316 11.403) 14.765 2.950 ( -2.044 -5.076 -6.775) 8.709 3.290 ( 1.722 4.914 -6.710) 8.493 3.370 ( -1.039 1.233 -0.657) 1.741 3.486 ( 6.593 -3.333 2.063) 7.671 3.610 ( -0.570 0.571 1.959) 2.118 3.873 ( 1.948 2.075 -7.689) 8.198 3.992 ( 0.175 -7.468 -11.122) 13.397 4.285 ( 4.464 3.325 12.229) 13.436 4.451 ( 3.459 -4.104 1.168) 5.493 4.660 ( -1.709 7.077 -0.962) 7.343 4.931 ( -8.675 3.294 9.695) 13.420 5.374 ( 0.002 1.583 -3.355) 3.710 6.456 ( 3.663 3.839 -2.549) 5.886 7.044 ( -2.900 -3.942 2.967) 5.723 7.966 ( -0.633 -2.497 1.579) 3.022 8.403 ( 8.278 -4.180 -2.815) 9.692 8.913 ( -9.127 -5.872 -8.655) 13.882 9.281 ( -0.135 2.237 6.466) 6.843 9.619 ( 0.334 8.213 7.223) 10.943 10.006 ( -0.360 -1.276 -1.769) 2.211 10.239 ( 3.437 3.126 -1.962) 5.043 13.430 ( -2.554 1.128 1.125) 3.010 13.862 ( -2.717 -4.784 5.961) 8.112 14.418 ( 7.795 0.286 -7.270) 10.663 14.835 ( 6.003 -1.358 -7.586) 9.769 15.210 ( -0.153 -0.479 -0.692) 0.856 15.663 ( -10.197 4.792 10.924) 15.693 16.292 ( -1.198 5.054 -3.500) 6.263 16.993 ( -0.431 0.780 1.180) 1.479 17.730 ( -2.530 -1.020 0.864) 2.862 18.068 ( -0.809 -0.244 -1.355) 1.597 18.163 ( -0.788 -2.863 -0.306) 2.985 18.623 ( 1.989 -0.586 -0.890) 2.257 18.625 ( -0.225 2.134 1.569) 2.658 18.722 ( 5.557 -2.788 -3.139) 6.965 18.896 ( -0.522 -3.276 -2.995) 4.469 19.059 ( 2.955 3.175 5.420) 6.941 ======================= Grid point 17 (13/102) ======================= q-point: ( 0.22 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 12.277 18.138 10.434) 24.260 1.068 ( -0.734 20.154 12.623) 23.793 1.795 ( -4.310 27.717 24.230) 37.066 2.845 ( -1.308 -9.010 -3.403) 9.719 2.967 ( -1.571 -7.133 -9.340) 11.857 3.313 ( 3.453 -13.619 -5.338) 15.030 3.394 ( -1.147 -3.157 2.129) 3.977 3.499 ( 3.228 -0.074 -1.693) 3.646 3.599 ( -7.186 -4.950 -5.316) 10.218 3.689 ( 1.512 -2.595 -0.178) 3.008 3.812 ( -4.495 -5.526 -2.380) 7.510 3.907 ( 0.787 -3.697 1.797) 4.185 4.298 ( 3.576 4.089 -3.468) 6.445 4.484 ( 0.287 3.962 2.342) 4.612 4.617 ( 0.227 6.595 -6.143) 9.016 5.478 ( 2.575 -8.482 -8.866) 12.537 5.531 ( -2.616 -4.946 -2.675) 6.202 6.775 ( -0.797 -3.282 -2.286) 4.079 6.800 ( 0.657 2.299 2.771) 3.660 7.711 ( 1.417 5.455 6.013) 8.242 7.856 ( -1.071 11.505 9.712) 15.094 8.406 ( -1.204 4.009 5.929) 7.258 9.735 ( 3.525 -3.489 -6.742) 8.370 9.863 ( 0.781 -1.934 -7.106) 7.406 10.151 ( -3.518 -2.212 -2.026) 4.623 10.519 ( 0.037 -5.933 -7.129) 9.275 13.615 ( -0.210 -3.351 -2.872) 4.418 13.817 ( 0.011 -0.556 1.282) 1.397 14.059 ( 1.558 7.602 13.411) 15.494 14.443 ( 0.891 -6.599 4.697) 8.149 15.731 ( -1.396 -4.539 -8.500) 9.737 16.168 ( -4.925 -4.991 -9.260) 11.615 16.536 ( 2.691 1.423 -16.388) 16.668 16.899 ( 1.196 0.510 0.162) 1.310 17.636 ( 0.234 1.497 1.922) 2.448 17.947 ( 2.748 1.748 5.109) 6.059 17.962 ( -2.694 3.385 3.065) 5.302 18.465 ( 1.156 2.197 1.739) 3.031 18.577 ( 2.709 -0.422 6.379) 6.943 18.618 ( -4.038 0.965 4.689) 6.263 18.841 ( 0.005 0.877 -0.741) 1.148 19.428 ( 0.455 -7.639 0.339) 7.660 ======================= Grid point 18 (14/102) ======================= q-point: ( 0.22 -0.03 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 6.003 20.618 4.953) 22.038 1.592 ( 8.638 18.823 7.988) 22.197 2.343 ( 7.675 20.064 15.109) 26.263 2.529 ( -6.373 -12.936 -7.527) 16.267 2.746 ( -2.289 -10.202 -6.807) 12.477 3.061 ( 1.494 -13.337 -9.724) 16.573 3.254 ( -2.733 -8.362 9.639) 13.050 3.417 ( -0.120 -1.919 -0.610) 2.017 3.470 ( -7.384 0.267 0.237) 7.393 3.683 ( -1.190 4.451 3.608) 5.851 3.710 ( 2.998 -4.673 -0.517) 5.576 3.848 ( 0.298 -4.752 -0.838) 4.835 4.384 ( -4.903 4.747 -1.705) 7.034 4.502 ( -1.347 -1.212 -0.353) 1.845 4.717 ( 0.759 1.975 -5.338) 5.742 5.236 ( -6.257 -8.202 -0.540) 10.330 5.469 ( 6.551 -5.596 -6.737) 10.937 6.579 ( -3.225 -9.308 -0.811) 9.884 6.959 ( 2.351 7.735 -0.461) 8.097 7.873 ( 0.435 6.756 1.319) 6.897 8.095 ( 0.898 11.101 7.835) 13.617 8.562 ( 6.757 6.166 8.136) 12.242 9.605 ( -3.889 -5.174 -12.671) 14.228 9.930 ( 6.605 -3.527 -3.031) 8.078 9.968 ( -6.507 -3.880 0.621) 7.601 10.343 ( -3.626 -7.586 -2.083) 8.662 13.548 ( 0.530 -2.834 -5.264) 6.002 13.855 ( 0.640 3.395 1.353) 3.710 14.147 ( -4.011 3.437 5.655) 7.739 14.528 ( 11.498 4.153 14.220) 18.753 15.461 ( -12.078 -8.515 -12.721) 19.499 15.944 ( -3.306 -8.484 0.975) 9.157 16.527 ( 4.183 -7.045 -12.331) 14.805 16.989 ( 2.952 2.119 0.204) 3.640 17.698 ( 1.464 2.481 0.296) 2.896 17.966 ( -2.659 3.342 5.155) 6.694 18.077 ( 4.404 2.881 0.761) 5.317 18.545 ( -0.832 4.033 2.015) 4.585 18.563 ( -3.467 2.359 4.364) 6.052 18.635 ( 3.912 -0.917 3.170) 5.118 18.851 ( -0.976 0.825 -1.018) 1.634 19.259 ( -4.516 -5.120 -4.060) 7.944 ======================= Grid point 19 (15/102) ======================= q-point: ( 0.22 -0.03 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.992 ( 0.842 15.910 0.559) 15.942 2.077 ( 5.586 10.571 3.467) 12.449 2.207 ( 1.053 -2.356 -1.119) 2.813 2.376 ( -2.457 -12.396 -5.858) 13.929 2.801 ( -3.029 3.270 8.109) 9.254 2.880 ( 1.458 -8.025 -12.308) 14.765 3.069 ( 4.656 -6.141 8.700) 11.622 3.327 ( -2.394 -2.196 6.499) 7.266 3.488 ( 0.260 5.573 -5.706) 7.981 3.620 ( -2.950 -3.815 -3.921) 6.215 3.783 ( 5.155 2.245 6.747) 8.783 3.817 ( 1.561 2.021 6.061) 6.577 4.247 ( -11.853 1.687 -4.731) 12.873 4.470 ( 0.957 -1.908 2.687) 3.432 4.710 ( -0.020 -4.079 -4.013) 5.722 4.964 ( -7.706 -3.453 5.411) 10.029 5.574 ( 12.019 -3.175 -8.146) 14.863 6.301 ( -4.489 -9.351 3.261) 10.873 7.190 ( 3.728 8.635 -3.443) 10.016 7.896 ( -9.583 3.339 1.267) 10.226 8.360 ( 6.848 8.160 -3.541) 11.226 8.869 ( 7.409 6.546 10.397) 14.347 9.439 ( -3.446 -3.237 -10.986) 11.960 9.756 ( -1.165 -6.407 -1.818) 6.761 9.962 ( 0.766 -3.293 1.526) 3.709 10.099 ( -4.040 -6.210 2.513) 7.823 13.538 ( 2.334 -0.924 -4.087) 4.796 13.897 ( -4.252 3.186 11.070) 12.279 14.252 ( 3.942 9.066 -11.140) 14.894 14.816 ( -0.669 -7.740 -6.184) 9.929 15.094 ( -1.189 6.762 7.522) 10.184 15.650 ( -6.270 -11.611 13.486) 18.868 16.513 ( 10.002 -7.775 -9.435) 15.796 17.031 ( 0.664 -2.234 -1.300) 2.669 17.773 ( 1.076 1.939 0.423) 2.257 17.981 ( -2.988 3.139 6.541) 7.846 18.222 ( 4.631 1.945 -1.940) 5.385 18.566 ( -2.575 3.620 0.853) 4.524 18.584 ( -1.115 2.676 -1.095) 3.099 18.695 ( 1.047 0.501 -1.180) 1.655 18.836 ( -1.671 0.956 0.768) 2.072 19.054 ( -6.405 -3.197 -2.704) 7.653 ======================= Grid point 20 (16/102) ======================= q-point: (-0.78 -0.03 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( -8.738 -8.922 5.367) 13.592 2.172 ( 5.853 -3.402 -6.416) 9.327 2.361 ( 1.671 6.535 -1.974) 7.028 2.572 ( -5.241 -5.691 4.645) 9.024 2.645 ( 9.257 10.483 6.095) 15.256 2.809 ( -4.880 4.896 -6.556) 9.527 3.020 ( 1.383 -5.284 -5.894) 8.035 3.290 ( 1.521 -0.521 6.500) 6.696 3.472 ( -1.822 -4.676 -3.393) 6.058 3.605 ( 0.192 3.586 -6.603) 7.517 3.894 ( 1.529 2.292 3.934) 4.803 3.963 ( -0.130 1.189 6.381) 6.492 4.194 ( 5.269 3.280 3.295) 7.027 4.378 ( -4.375 -5.017 4.074) 7.805 4.625 ( -0.721 1.372 0.344) 1.587 4.831 ( -3.655 1.805 2.066) 4.570 5.732 ( 10.280 -8.434 -10.040) 16.662 6.113 ( 0.398 -0.624 6.861) 6.901 7.400 ( 0.600 3.071 -7.141) 7.797 7.709 ( -10.585 4.552 4.995) 12.559 8.627 ( 4.570 0.563 -11.156) 12.069 8.961 ( -4.936 4.635 0.112) 6.772 9.405 ( 2.680 -5.042 6.300) 8.503 9.615 ( -0.394 -4.406 1.094) 4.557 9.883 ( 2.910 -1.553 -2.363) 4.058 10.050 ( 1.725 1.443 2.906) 3.675 13.597 ( 3.169 0.876 -1.262) 3.521 13.849 ( -5.693 2.512 8.926) 10.881 14.358 ( -10.256 -12.726 -14.729) 22.002 14.621 ( 7.940 14.057 -14.531) 21.720 15.232 ( -7.430 -14.314 21.291) 26.710 15.530 ( 9.082 14.160 11.674) 20.476 16.599 ( 12.513 -7.179 -6.658) 15.889 16.934 ( -1.226 -5.826 -1.679) 6.185 17.804 ( -0.254 -0.057 0.829) 0.868 17.958 ( -3.594 1.542 7.362) 8.337 18.339 ( 3.071 1.807 -2.113) 4.142 18.538 ( -1.887 -3.156 -1.382) 3.928 18.572 ( -5.195 1.061 -2.897) 6.042 18.746 ( -0.119 6.139 -7.671) 9.826 18.836 ( -1.585 0.543 3.379) 3.772 18.943 ( -1.878 2.592 1.169) 3.408 ======================= Grid point 21 (17/102) ======================= q-point: ( 0.22 -0.03 -0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( -12.765 -6.094 7.373) 15.951 2.050 ( -12.968 -8.227 10.004) 18.329 2.447 ( 4.633 1.098 -6.609) 8.146 2.474 ( 4.553 0.505 -7.121) 8.467 2.846 ( 2.680 -0.059 -7.344) 7.818 3.008 ( 5.202 4.441 -0.401) 6.851 3.085 ( 3.743 6.013 1.349) 7.210 3.342 ( 3.535 0.471 4.528) 5.764 3.391 ( 2.230 -1.364 2.188) 3.409 3.650 ( -0.253 0.519 1.174) 1.308 3.778 ( -6.647 -5.324 4.018) 9.417 3.992 ( 0.223 0.759 4.467) 4.537 4.241 ( -5.552 6.651 -7.504) 11.461 4.378 ( 7.956 -2.685 1.788) 8.585 4.685 ( -2.695 5.307 2.681) 6.528 4.932 ( 6.397 4.776 -0.721) 8.015 5.626 ( 3.092 -10.494 -6.130) 12.540 6.304 ( 9.408 4.756 2.738) 10.891 7.231 ( -9.524 -4.090 -5.003) 11.510 7.778 ( -2.084 7.505 5.187) 9.358 8.449 ( -9.432 -5.807 -6.413) 12.799 8.974 ( -6.650 -6.087 4.041) 9.879 9.286 ( 2.670 3.823 1.897) 5.034 9.654 ( 6.430 -2.204 -2.397) 7.208 10.029 ( 7.534 2.364 -3.157) 8.504 10.167 ( 3.631 3.920 1.742) 5.620 13.687 ( 2.531 1.668 1.007) 3.194 13.743 ( -4.747 -2.933 -2.416) 6.080 14.052 ( -4.334 -0.766 -3.581) 5.674 14.788 ( -7.077 -13.056 23.626) 27.906 15.106 ( 9.455 14.478 -13.707) 22.066 15.924 ( 6.474 7.938 -0.950) 10.288 16.668 ( 6.994 -8.120 -5.867) 12.218 16.815 ( 2.162 -3.874 1.961) 4.851 17.760 ( -1.737 -1.787 0.607) 2.565 17.924 ( -2.979 1.977 7.786) 8.568 18.315 ( -3.923 -5.758 -5.944) 9.158 18.448 ( -0.110 1.773 1.036) 2.057 18.545 ( -3.442 3.149 1.476) 4.893 18.787 ( -1.868 -0.988 4.412) 4.892 18.837 ( -0.638 2.874 -3.955) 4.930 19.064 ( 2.920 6.090 -3.037) 7.405 ======================= Grid point 22 (18/102) ======================= q-point: ( 0.22 -0.03 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( -16.310 1.919 9.412) 18.928 1.550 ( -18.690 -6.895 10.622) 22.576 2.392 ( -13.318 -5.615 6.810) 15.978 2.638 ( 8.670 2.610 -1.276) 9.144 2.895 ( 5.805 -4.364 -11.765) 13.826 3.065 ( 5.384 -0.489 -6.873) 8.745 3.285 ( 6.292 2.551 3.814) 7.787 3.426 ( 1.356 1.911 6.165) 6.595 3.502 ( 4.099 4.136 0.031) 5.823 3.672 ( 1.859 -2.683 -3.320) 4.656 3.690 ( 4.195 2.453 0.985) 4.958 3.958 ( 0.396 -4.567 5.559) 7.206 4.280 ( -3.966 5.565 -7.731) 10.318 4.472 ( 1.494 2.178 2.451) 3.603 4.711 ( -3.355 1.981 -2.152) 4.451 5.191 ( 8.951 5.085 -6.666) 12.264 5.530 ( 4.462 -6.205 -3.126) 8.257 6.583 ( 9.289 3.169 -1.068) 9.873 6.972 ( -8.425 -2.905 -1.053) 8.974 7.798 ( -5.090 2.012 5.476) 7.742 8.144 ( -11.695 -3.053 3.235) 12.512 8.624 ( -7.766 -8.332 7.795) 13.802 9.518 ( 5.138 7.254 -6.244) 10.863 9.771 ( 6.527 -0.126 -4.300) 7.817 10.155 ( 3.268 -1.130 -2.463) 4.246 10.352 ( 6.543 3.296 -3.006) 7.919 13.605 ( -0.103 -3.158 -7.122) 7.792 13.775 ( 1.582 1.916 2.042) 3.216 14.080 ( -2.941 7.251 5.094) 9.336 14.453 ( -1.624 -9.391 19.236) 21.468 15.539 ( 7.081 9.567 -11.223) 16.359 16.117 ( 6.268 -0.588 -12.103) 13.642 16.573 ( 1.643 -6.872 -8.937) 11.393 16.858 ( 2.207 0.950 5.002) 5.550 17.685 ( -2.166 -1.245 0.208) 2.507 17.922 ( -1.883 2.737 7.349) 8.065 18.118 ( -4.474 -4.502 -0.786) 6.396 18.471 ( -1.860 2.169 1.539) 3.245 18.546 ( -1.341 1.741 3.854) 4.437 18.718 ( -1.305 -2.935 4.477) 5.510 18.855 ( -1.067 0.907 -1.827) 2.301 19.252 ( 4.641 4.489 -3.424) 7.309 ======================= Grid point 24 (19/102) ======================= q-point: ( 0.22 -0.03 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( -16.404 4.508 12.484) 21.101 0.867 ( -14.276 14.072 14.450) 24.711 1.471 ( -16.799 21.484 32.228) 42.219 2.939 ( 5.063 -4.299 -3.542) 7.527 3.060 ( 3.579 -2.328 -3.014) 5.226 3.390 ( 3.301 -4.063 -7.322) 9.001 3.481 ( -2.114 -0.803 -2.974) 3.737 3.523 ( 4.572 -9.911 -1.243) 10.986 3.648 ( 9.506 -2.232 1.516) 9.882 3.677 ( 4.600 -1.668 -4.803) 6.856 3.943 ( 2.469 3.581 -7.502) 8.672 3.997 ( 0.289 -2.847 -3.465) 4.494 4.186 ( -1.636 -2.357 -1.995) 3.495 4.435 ( -5.112 4.382 3.367) 7.528 4.510 ( -5.238 4.855 -5.113) 8.783 5.519 ( 5.738 -5.726 -5.731) 9.927 5.635 ( 0.625 -0.767 -7.024) 7.093 6.731 ( -2.908 3.094 10.438) 11.268 6.854 ( 3.520 -3.652 -7.574) 9.116 7.652 ( -3.353 1.906 7.731) 8.640 7.728 ( -5.579 6.832 8.677) 12.373 8.385 ( -2.808 3.875 5.493) 7.285 9.720 ( 1.681 -4.986 -6.168) 8.108 9.915 ( -2.069 1.891 -6.907) 7.454 10.169 ( 2.730 0.117 -3.420) 4.378 10.579 ( 3.367 -3.453 -8.833) 10.064 13.658 ( 1.935 -2.013 1.446) 3.144 13.826 ( 1.217 -0.508 2.902) 3.188 13.960 ( -4.004 2.499 7.833) 9.144 14.541 ( 2.291 -2.918 3.732) 5.262 15.758 ( 4.995 -3.741 -9.718) 11.549 16.221 ( 4.461 0.685 -6.938) 8.277 16.502 ( -8.944 4.556 -17.263) 19.969 16.901 ( 0.511 -0.803 -3.532) 3.658 17.626 ( -0.827 0.636 3.966) 4.101 17.895 ( 0.077 -0.166 5.025) 5.028 17.953 ( -3.054 3.156 2.373) 4.992 18.439 ( -0.196 -0.570 1.849) 1.945 18.550 ( 0.918 -1.552 7.212) 7.434 18.649 ( -1.194 2.840 3.289) 4.507 18.830 ( -0.243 0.206 -0.449) 0.550 19.528 ( 8.461 -8.938 4.613) 13.144 ======================= Grid point 25 (20/102) ======================= q-point: (-0.16 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( -8.612 -13.614 -16.074) 22.757 0.673 ( 3.457 -18.351 -15.583) 24.321 1.260 ( 1.932 -22.669 -38.861) 45.031 2.985 ( 0.184 4.676 2.820) 5.464 3.096 ( 0.459 6.540 0.957) 6.626 3.445 ( 1.266 1.630 4.132) 4.619 3.457 ( -2.399 0.152 7.303) 7.688 3.598 ( -2.394 8.286 0.446) 8.636 3.703 ( 4.126 5.230 5.685) 8.758 3.749 ( -0.843 3.382 -0.248) 3.495 3.900 ( 1.540 2.436 10.539) 10.926 4.009 ( 0.888 6.899 -1.244) 7.066 4.219 ( -2.313 -3.005 2.093) 4.332 4.358 ( 0.247 -8.892 1.707) 9.058 4.452 ( -0.282 -9.820 3.847) 10.550 5.602 ( 2.847 3.309 6.585) 7.901 5.616 ( -2.939 3.138 7.435) 8.588 6.701 ( 0.041 -2.952 -13.255) 13.580 6.891 ( -0.029 3.744 8.686) 9.459 7.623 ( -0.645 -3.116 -8.073) 8.677 7.664 ( 0.582 -6.982 -9.195) 11.560 8.346 ( 0.407 -1.927 -5.668) 6.000 9.778 ( -2.654 1.058 3.494) 4.514 9.859 ( 1.563 -2.971 9.264) 9.853 10.186 ( 0.867 1.292 4.333) 4.604 10.614 ( -0.036 3.373 9.378) 9.966 13.686 ( -0.040 3.616 -3.296) 4.893 13.834 ( 0.318 0.813 -1.897) 2.088 13.922 ( -0.547 -5.834 -8.708) 10.495 14.570 ( -0.192 5.369 -1.287) 5.525 15.808 ( 0.488 2.924 7.576) 8.136 16.230 ( 2.709 1.310 8.064) 8.607 16.413 ( -2.616 -10.426 17.031) 20.139 16.911 ( -0.031 1.386 4.997) 5.186 17.620 ( -0.068 -0.069 -4.780) 4.781 17.903 ( 0.419 -1.937 -3.386) 3.923 17.912 ( -0.400 -2.084 -3.597) 4.176 18.445 ( -0.245 0.173 -2.012) 2.034 18.587 ( -2.685 0.575 -5.429) 6.084 18.602 ( 3.023 -0.617 -4.151) 5.172 18.828 ( -0.015 -0.428 0.303) 0.525 19.646 ( -0.181 14.759 -5.911) 15.900 ======================= Grid point 27 (21/102) ======================= q-point: (-0.16 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 11.502 6.937 -11.187) 17.481 1.182 ( 17.250 9.796 -13.336) 23.903 1.976 ( 25.281 12.190 -19.661) 34.267 2.813 ( -7.978 -4.845 2.888) 9.770 2.999 ( -4.122 0.931 8.761) 9.727 3.231 ( -9.900 -4.347 5.842) 12.290 3.402 ( -3.684 -3.924 1.896) 5.707 3.431 ( -2.297 1.256 -2.438) 3.577 3.582 ( -3.617 -5.566 1.676) 6.846 3.678 ( 0.346 -4.694 3.945) 6.141 3.861 ( -9.398 3.938 2.920) 10.600 3.972 ( -0.421 2.204 -1.783) 2.866 4.202 ( 3.222 -4.859 5.647) 8.116 4.481 ( 0.676 1.927 -5.265) 5.647 4.623 ( 5.348 -0.059 4.385) 6.916 5.370 ( -8.528 -6.144 5.868) 12.038 5.601 ( -2.539 2.600 5.084) 6.250 6.745 ( -6.595 -3.672 5.202) 9.167 6.826 ( 5.839 3.170 -4.966) 8.294 7.708 ( 3.681 1.121 -6.813) 7.825 7.912 ( 10.817 4.474 -6.823) 13.549 8.486 ( 5.940 5.743 -6.228) 10.347 9.619 ( -4.912 -5.437 6.113) 9.543 9.883 ( -4.235 0.988 5.603) 7.093 10.182 ( 0.256 -0.729 2.514) 2.630 10.482 ( -5.905 -3.471 7.089) 9.858 13.621 ( -1.484 0.534 2.807) 3.220 13.808 ( -1.389 -1.030 -3.820) 4.193 14.017 ( 3.142 -1.562 -5.753) 6.739 14.473 ( -3.014 3.655 -10.795) 11.789 15.665 ( -5.421 -7.422 11.250) 14.527 16.207 ( -2.526 -3.312 9.215) 10.112 16.570 ( 1.917 6.463 13.286) 14.898 16.884 ( -0.848 0.102 -0.423) 0.953 17.648 ( 1.506 1.430 -2.077) 2.938 17.898 ( 0.549 -1.927 -7.154) 7.429 18.030 ( 4.192 3.863 -0.745) 5.749 18.440 ( 0.893 -0.668 -1.550) 1.910 18.535 ( -0.102 -1.554 -6.118) 6.313 18.693 ( 1.490 2.800 -4.153) 5.226 18.838 ( 0.588 -0.297 1.060) 1.248 19.365 ( -6.746 -5.056 0.292) 8.436 ======================= Grid point 28 (22/102) ======================= q-point: (-0.16 -0.04 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 7.855 14.066 -7.131) 17.618 1.743 ( 15.942 11.799 -9.881) 22.159 2.470 ( 1.353 -1.270 3.818) 4.245 2.574 ( -1.625 -0.465 -2.819) 3.287 2.898 ( -2.407 -7.224 5.690) 9.506 3.080 ( -3.715 3.860 8.711) 10.227 3.199 ( -5.740 -6.459 -1.223) 8.727 3.413 ( -3.464 -1.174 -2.784) 4.597 3.440 ( -2.187 -1.400 -2.789) 3.811 3.581 ( 5.027 -2.168 -6.058) 8.165 3.765 ( -4.935 2.411 2.933) 6.226 3.990 ( 0.497 -0.916 -0.811) 1.321 4.141 ( 3.337 -7.261 6.117) 10.064 4.511 ( -5.000 5.312 -2.924) 7.859 4.637 ( 2.047 -4.704 -0.976) 5.222 5.081 ( -7.908 -6.067 1.700) 10.111 5.652 ( 0.223 5.735 5.519) 7.963 6.489 ( -8.569 -6.059 2.092) 10.701 7.052 ( 8.014 4.881 0.286) 9.388 7.755 ( 0.451 -2.205 -4.696) 5.207 8.240 ( 10.769 6.251 0.863) 12.482 8.802 ( 9.508 8.214 -8.033) 14.913 9.390 ( -6.692 -4.670 5.872) 10.053 9.777 ( -5.786 0.203 1.504) 5.981 10.142 ( -2.248 -2.207 2.547) 4.051 10.254 ( -5.885 -6.241 2.766) 9.013 13.665 ( 2.767 1.594 2.052) 3.796 13.747 ( -2.758 -0.577 -4.566) 5.365 14.004 ( 0.518 0.652 6.417) 6.471 14.669 ( 4.856 11.878 -22.522) 25.921 15.289 ( -8.665 -14.420 15.576) 22.927 16.025 ( -3.558 -8.722 -0.132) 9.420 16.718 ( 0.810 5.569 9.390) 10.947 16.883 ( -3.501 3.458 -0.471) 4.943 17.727 ( 1.727 2.674 -2.076) 3.801 17.878 ( 1.223 -1.484 -7.990) 8.218 18.219 ( 5.243 5.280 3.827) 8.368 18.447 ( 0.117 -0.289 -0.989) 1.037 18.504 ( 0.609 -2.076 -2.953) 3.660 18.760 ( 1.239 1.224 -4.389) 4.722 18.829 ( 0.122 -1.545 2.531) 2.968 19.139 ( -4.604 -6.313 3.456) 8.544 ======================= Grid point 29 (23/102) ======================= q-point: (-0.16 -0.04 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( 5.872 15.429 -5.618) 17.438 2.203 ( 4.614 3.057 -6.229) 8.333 2.388 ( 4.613 -1.719 -1.092) 5.043 2.499 ( -5.929 2.860 7.756) 10.173 2.692 ( 3.584 -10.191 4.462) 11.688 2.864 ( -9.755 -11.344 -4.719) 15.688 3.097 ( -5.039 6.276 8.562) 11.751 3.313 ( -0.430 -2.679 -0.821) 2.835 3.445 ( 0.983 3.669 2.265) 4.422 3.618 ( -1.383 -3.051 3.323) 4.718 3.876 ( 3.568 2.946 -5.120) 6.902 3.954 ( -1.373 -2.344 -3.090) 4.115 4.170 ( 10.905 1.476 -3.123) 11.439 4.419 ( -9.455 -2.410 -6.124) 11.519 4.608 ( 0.679 0.751 -1.791) 2.058 4.827 ( -3.138 -5.693 0.775) 6.546 5.834 ( 0.531 9.937 5.579) 11.408 6.184 ( -6.925 -6.997 0.194) 9.846 7.331 ( 7.710 5.802 2.468) 9.960 7.619 ( -2.020 -7.962 -3.144) 8.796 8.591 ( 8.162 7.970 6.704) 13.232 8.938 ( -2.359 -7.538 4.138) 8.917 9.367 ( 4.349 9.576 -8.279) 13.384 9.675 ( -5.202 -1.429 -2.035) 5.766 9.976 ( -5.705 -1.627 3.464) 6.870 10.080 ( -1.128 -4.502 0.074) 4.642 13.674 ( -4.170 0.389 -3.095) 5.208 13.740 ( 4.973 -2.057 -5.168) 7.461 14.193 ( 5.968 11.632 15.261) 20.095 14.783 ( -8.359 -15.367 15.949) 23.673 15.087 ( 7.037 14.512 -22.213) 27.451 15.693 ( -6.667 -13.823 -11.141) 18.964 16.815 ( -7.348 5.855 6.812) 11.605 16.885 ( 2.338 2.292 3.423) 4.736 17.804 ( 0.023 2.367 -3.177) 3.962 17.887 ( 2.882 -1.723 -7.364) 8.093 18.394 ( -1.574 0.808 2.672) 3.205 18.453 ( 5.446 0.012 2.346) 5.930 18.503 ( 1.319 2.730 1.303) 3.301 18.757 ( -0.841 -4.989 5.783) 7.683 18.811 ( 0.875 1.387 -3.233) 3.625 18.941 ( -1.718 -5.501 -0.027) 5.763 ======================= Grid point 30 (24/102) ======================= q-point: (-0.16 -0.04 -0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.999 ( -0.602 -12.871 -1.732) 13.001 2.082 ( 2.760 5.506 -3.302) 6.988 2.359 ( -10.561 -13.174 -6.619) 18.136 2.387 ( -4.078 9.677 8.858) 13.738 2.684 ( 7.181 0.777 -2.237) 7.561 2.834 ( 6.835 7.596 2.863) 10.612 3.152 ( -3.463 7.236 4.062) 8.992 3.280 ( 1.926 -1.938 0.359) 2.756 3.499 ( -0.556 -3.890 1.974) 4.398 3.585 ( 1.669 3.940 6.559) 7.831 3.854 ( -2.222 -1.790 -6.025) 6.667 3.948 ( -7.170 -0.685 -7.503) 10.401 4.071 ( 1.266 -6.445 -0.933) 6.634 4.455 ( 3.492 3.547 -6.535) 8.215 4.701 ( 0.609 3.354 2.274) 4.098 4.797 ( 7.720 1.364 -2.689) 8.288 5.814 ( -11.358 -0.355 6.266) 12.977 6.187 ( 6.828 6.751 -0.203) 9.605 7.296 ( -6.805 -6.481 1.273) 9.483 7.678 ( 11.213 0.738 -1.376) 11.322 8.544 ( -10.568 -6.978 6.216) 14.107 8.923 ( 3.520 0.330 -1.213) 3.738 9.423 ( -3.839 -2.949 1.029) 4.949 9.710 ( 4.737 4.624 -5.320) 8.493 9.962 ( -0.460 5.946 2.723) 6.556 10.041 ( 2.042 0.940 0.057) 2.249 13.605 ( -4.090 1.440 -0.040) 4.336 13.800 ( 5.071 -2.168 -8.986) 10.544 14.344 ( -5.168 -12.940 15.639) 20.946 14.652 ( 10.256 15.643 17.672) 25.733 15.227 ( -9.034 -15.073 -18.795) 25.731 15.526 ( 6.090 14.206 -17.390) 23.266 16.718 ( -9.763 4.278 7.949) 13.297 17.003 ( 3.482 0.806 3.848) 5.251 17.801 ( -1.845 -0.384 -3.037) 3.575 17.915 ( 3.418 -2.619 -7.157) 8.353 18.320 ( -4.838 -0.119 1.917) 5.206 18.497 ( 3.861 -2.645 -0.825) 4.752 18.587 ( -1.216 -5.236 4.843) 7.235 18.688 ( 1.972 3.784 6.294) 7.604 18.822 ( -0.549 -1.004 -3.147) 3.349 18.932 ( 5.127 1.847 -0.324) 5.460 ======================= Grid point 31 (25/102) ======================= q-point: (-0.16 -0.04 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( -1.823 -21.766 -2.996) 22.047 1.766 ( -10.370 -16.792 -8.859) 21.633 2.401 ( 5.004 10.153 6.815) 13.212 2.539 ( -7.257 -5.296 -7.043) 11.416 2.723 ( -0.032 7.615 2.263) 7.944 3.078 ( 0.346 10.243 5.284) 11.531 3.249 ( -1.274 7.573 -5.477) 9.433 3.315 ( 5.245 -1.481 4.307) 6.946 3.431 ( -0.669 1.207 -1.643) 2.146 3.625 ( 3.187 -4.814 -2.909) 6.464 3.763 ( -1.747 3.552 -1.057) 4.097 3.873 ( -2.240 5.446 1.426) 6.059 4.198 ( 10.341 -2.915 3.164) 11.200 4.522 ( -1.566 2.863 -1.070) 3.435 4.707 ( 2.009 -3.693 0.771) 4.274 5.092 ( 7.713 7.879 -1.754) 11.165 5.616 ( -7.506 1.219 7.225) 10.490 6.486 ( 5.890 8.626 1.739) 10.589 7.034 ( -5.112 -6.816 -0.276) 8.525 7.823 ( 4.815 -3.768 -2.775) 6.714 8.190 ( -8.036 -8.393 -0.916) 11.655 8.740 ( -9.851 -6.343 -9.272) 14.942 9.490 ( 7.042 2.144 11.445) 13.608 9.852 ( 4.696 3.047 -2.147) 5.996 10.039 ( -3.831 4.414 3.223) 6.674 10.243 ( 6.046 7.468 1.703) 9.759 13.579 ( -2.491 2.713 2.184) 4.282 13.834 ( 2.599 -3.011 -6.887) 7.953 14.099 ( 0.727 -5.788 8.343) 10.180 14.749 ( -10.152 -8.990 -18.835) 23.209 15.205 ( 12.461 12.412 15.899) 23.709 15.877 ( 3.419 10.648 -8.094) 13.805 16.639 ( -6.342 4.500 10.681) 13.212 17.018 ( 0.298 -3.244 2.442) 4.071 17.734 ( -2.061 -2.026 -2.107) 3.576 17.913 ( 2.527 -3.032 -6.892) 7.942 18.182 ( -5.773 -2.581 2.355) 6.748 18.501 ( 2.430 -2.988 -1.673) 4.199 18.519 ( 1.656 -2.117 -1.634) 3.145 18.711 ( -3.247 1.086 -2.699) 4.360 18.828 ( 1.249 -0.021 0.874) 1.525 19.139 ( 6.727 5.080 3.767) 9.233 ======================= Grid point 32 (26/102) ======================= q-point: (-0.16 -0.04 -0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( -4.062 -21.333 -6.622) 22.704 1.209 ( -10.332 -18.642 -10.350) 23.694 1.884 ( -14.091 -23.000 -24.457) 36.410 2.777 ( 5.100 10.668 5.299) 12.958 2.945 ( 0.596 8.161 8.338) 11.683 3.338 ( 3.593 6.516 3.447) 8.201 3.357 ( 2.736 8.723 3.129) 9.663 3.453 ( 3.914 4.553 -1.204) 6.124 3.522 ( 0.690 1.774 1.484) 2.414 3.617 ( 4.727 -0.497 -0.750) 4.811 3.825 ( -3.236 6.354 0.142) 7.132 3.951 ( -2.140 4.787 5.103) 7.317 4.278 ( 5.921 -5.703 2.387) 8.560 4.502 ( -2.628 -1.464 -2.141) 3.692 4.633 ( -0.351 -5.862 4.230) 7.237 5.392 ( 6.765 6.949 2.844) 10.107 5.576 ( -3.010 4.650 7.335) 9.191 6.739 ( 3.229 6.111 4.755) 8.390 6.828 ( -2.635 -4.912 -4.760) 7.329 7.746 ( -1.105 -5.695 -5.228) 7.809 7.883 ( -4.485 -9.471 -8.646) 13.586 8.456 ( -5.758 -4.307 -6.585) 9.751 9.684 ( 6.250 2.568 10.937) 12.856 9.939 ( -2.149 -0.541 1.867) 2.898 10.084 ( 0.893 5.429 2.585) 6.079 10.483 ( 3.505 6.024 6.481) 9.517 13.611 ( -0.047 2.909 1.919) 3.485 13.812 ( 0.512 -0.567 -1.361) 1.561 14.058 ( 1.416 -5.111 -7.715) 9.362 14.500 ( -4.005 1.059 -9.270) 10.154 15.627 ( 7.596 7.597 12.356) 16.373 16.102 ( 1.695 6.963 2.225) 7.504 16.609 ( -3.731 -0.068 16.646) 17.059 16.923 ( -0.950 -3.123 0.717) 3.342 17.654 ( -1.415 -1.839 -2.298) 3.266 17.912 ( 2.137 -1.801 -5.571) 6.233 18.017 ( -4.117 -3.132 -1.653) 5.431 18.468 ( 0.778 -2.762 -1.625) 3.298 18.544 ( 2.543 -0.216 -6.802) 7.265 18.653 ( -3.999 0.588 -3.790) 5.541 18.838 ( 0.297 -0.521 0.717) 0.935 19.375 ( 5.186 6.475 1.047) 8.361 ======================= Grid point 33 (27/102) ======================= q-point: ( 0.45 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.865 ( 10.125 16.884 10.924) 22.515 2.029 ( -1.001 11.648 4.842) 12.654 2.124 ( -7.441 -15.302 -13.328) 21.614 2.462 ( 3.130 -4.597 1.352) 5.723 2.574 ( -1.258 -7.560 -4.957) 9.127 2.957 ( -3.604 6.892 0.343) 7.785 3.305 ( 0.397 -2.774 2.896) 4.029 3.379 ( -1.481 -3.304 3.211) 4.840 3.548 ( 3.202 -3.409 1.409) 4.885 3.589 ( -1.108 2.400 -2.140) 3.401 3.921 ( -2.622 2.265 6.880) 7.703 4.016 ( -1.406 3.949 9.578) 10.455 4.269 ( 3.408 0.209 -7.729) 8.450 4.572 ( 7.293 -3.682 2.305) 8.489 4.630 ( -9.824 2.640 -3.929) 10.904 4.779 ( 3.053 -7.300 -12.694) 14.959 5.392 ( -0.857 -2.178 2.970) 3.782 6.494 ( -0.038 -4.060 2.968) 5.030 7.016 ( -0.174 4.297 -3.782) 5.727 7.950 ( 0.220 2.679 -1.334) 3.001 8.523 ( 1.287 5.902 5.697) 8.303 8.790 ( -1.613 4.726 6.158) 7.928 9.283 ( -0.553 -5.006 -7.861) 9.336 9.610 ( 1.979 -3.472 -3.912) 5.592 10.007 ( -0.639 -2.056 0.728) 2.273 10.279 ( -0.442 -2.420 1.172) 2.725 13.414 ( -1.073 0.321 -3.513) 3.688 13.809 ( 2.373 0.866 -1.543) 2.960 14.497 ( 2.534 1.060 6.982) 7.503 14.858 ( -2.838 9.876 23.162) 25.339 15.362 ( -0.989 -2.743 -5.508) 6.232 15.439 ( 1.303 -11.070 -21.967) 24.634 16.318 ( -3.076 -2.541 -0.363) 4.006 16.968 ( 1.852 -1.666 2.702) 3.674 17.700 ( 0.282 1.328 -1.140) 1.773 18.062 ( -0.298 0.300 1.267) 1.336 18.152 ( 0.275 2.110 0.305) 2.149 18.602 ( 1.888 -1.076 2.044) 2.983 18.646 ( -0.220 1.543 0.647) 1.687 18.819 ( -3.612 1.947 3.049) 5.112 18.869 ( 2.063 3.779 1.295) 4.496 19.091 ( -0.036 -4.006 -5.964) 7.185 ======================= Grid point 34 (28/102) ======================= q-point: (-0.55 -0.05 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( -2.401 -12.870 -16.566) 21.115 2.069 ( 5.721 -10.242 -12.981) 17.496 2.360 ( 2.391 13.178 5.303) 14.405 2.425 ( -3.808 1.945 6.024) 7.387 2.642 ( 2.937 12.244 8.615) 15.256 3.023 ( 0.040 1.604 -5.435) 5.667 3.163 ( -3.525 -6.473 13.450) 15.337 3.348 ( 1.742 -0.926 2.921) 3.525 3.517 ( -1.431 0.479 -1.907) 2.432 3.667 ( -0.271 4.990 0.245) 5.004 3.819 ( -3.308 -3.589 5.933) 7.683 4.049 ( 0.777 -3.002 -1.020) 3.265 4.225 ( -5.805 -1.758 -6.625) 8.982 4.435 ( -0.041 -5.738 3.251) 6.595 4.624 ( -0.540 3.789 -1.033) 3.964 4.913 ( 9.694 1.562 -1.386) 9.916 5.326 ( -0.787 -3.154 7.950) 8.589 6.377 ( -2.451 -3.915 10.260) 11.252 7.155 ( 1.508 6.925 -10.659) 12.800 8.020 ( 0.226 2.692 -6.199) 6.762 8.432 ( -8.304 -1.252 -5.898) 10.262 8.967 ( 9.103 -1.179 -3.653) 9.879 9.293 ( 1.682 3.157 2.944) 4.633 9.496 ( -2.532 -2.880 1.220) 4.024 10.018 ( 2.014 -0.232 4.921) 5.322 10.162 ( -3.410 -4.354 6.457) 8.502 13.457 ( 0.849 3.855 -1.844) 4.357 13.969 ( 5.439 5.377 -7.113) 10.445 14.393 ( -8.983 -2.008 -3.022) 9.688 14.859 ( -14.319 2.062 14.666) 20.601 15.193 ( 8.494 -3.559 -8.321) 12.412 15.643 ( 11.093 3.300 4.477) 12.410 16.160 ( -0.370 -7.881 9.227) 12.141 16.922 ( 1.524 -6.120 2.283) 6.707 17.760 ( 1.601 1.972 -3.027) 3.951 18.064 ( 0.642 -0.581 -0.018) 0.866 18.211 ( 1.296 1.504 -2.724) 3.371 18.556 ( -1.189 -2.697 -1.364) 3.247 18.660 ( -1.210 2.006 -1.251) 2.656 18.777 ( -4.064 1.884 -0.750) 4.542 18.981 ( -1.007 0.884 -6.054) 6.201 19.035 ( -2.482 4.847 5.708) 7.889 ======================= Grid point 35 (29/102) ======================= q-point: (-0.55 -0.05 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( 12.521 -3.649 -15.246) 20.063 2.001 ( 10.542 -11.399 -15.333) 21.821 2.236 ( -13.719 5.259 9.474) 17.482 2.684 ( -4.740 0.017 5.270) 7.088 2.853 ( 3.959 10.352 9.821) 14.808 2.957 ( -5.708 -2.375 -7.664) 9.847 3.063 ( -2.107 5.099 8.459) 10.099 3.354 ( 0.575 -1.153 2.707) 2.998 3.526 ( -5.391 -4.346 6.179) 9.281 3.578 ( 0.567 3.120 -2.127) 3.818 3.911 ( 6.572 3.741 -1.075) 7.638 3.957 ( 1.884 -5.077 -10.176) 11.527 4.128 ( -3.344 2.577 -0.562) 4.259 4.317 ( 0.697 -6.396 7.357) 9.773 4.750 ( 3.864 2.926 -2.087) 5.277 5.052 ( -3.995 1.279 7.010) 8.169 5.256 ( 5.648 -5.225 6.476) 10.057 6.301 ( 0.090 0.055 13.314) 13.314 7.271 ( -2.630 3.031 -14.374) 14.924 8.023 ( -4.647 3.535 -4.515) 7.380 8.338 ( 1.763 -0.862 -11.932) 12.092 9.023 ( 2.963 -4.165 -7.643) 9.195 9.273 ( -0.137 -2.651 -1.362) 2.984 9.608 ( 2.778 6.822 12.767) 14.740 9.914 ( -3.544 -5.951 6.560) 9.540 10.125 ( 2.416 1.154 6.868) 7.372 13.583 ( 1.589 5.364 -0.672) 5.635 13.922 ( -10.045 -7.495 -7.819) 14.772 14.381 ( 2.752 8.956 -10.760) 14.268 14.697 ( -8.531 7.909 15.790) 19.612 15.269 ( 7.524 -7.323 -8.607) 13.576 15.729 ( -4.202 -4.528 15.026) 16.246 16.193 ( 13.597 -1.318 7.284) 15.482 16.813 ( 2.137 -6.548 4.527) 8.242 17.803 ( -0.382 0.145 -2.268) 2.305 18.065 ( 1.164 -0.798 -0.080) 1.414 18.230 ( 0.230 -1.587 -6.587) 6.779 18.504 ( -1.002 0.684 -0.685) 1.393 18.696 ( -0.985 2.342 -1.486) 2.943 18.750 ( -2.374 3.469 -3.182) 5.272 18.949 ( 0.274 -0.588 -4.486) 4.532 19.077 ( -7.508 6.653 5.428) 11.406 ======================= Grid point 36 (30/102) ======================= q-point: (-0.55 -0.05 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.875 ( 9.985 -0.140 -9.659) 13.893 2.043 ( 7.403 -5.424 -9.220) 13.009 2.111 ( -4.435 5.246 2.671) 7.371 2.434 ( -10.835 -1.362 11.715) 16.016 2.699 ( -8.440 -4.715 -1.688) 9.814 3.103 ( -1.968 0.298 -4.974) 5.358 3.184 ( 6.180 5.050 8.419) 11.601 3.345 ( 1.257 -1.978 2.643) 3.532 3.411 ( 0.959 2.146 2.915) 3.744 3.632 ( -1.570 1.192 -0.266) 1.989 3.977 ( 4.617 -1.522 -5.275) 7.173 4.037 ( -0.494 0.161 4.168) 4.201 4.180 ( -0.468 4.988 -3.078) 5.880 4.329 ( 5.706 4.518 1.113) 7.363 4.800 ( 2.510 -5.647 -3.529) 7.117 4.837 ( -8.014 -4.799 6.829) 11.572 5.331 ( 4.558 -0.260 4.214) 6.213 6.380 ( 3.882 2.401 10.252) 11.223 7.162 ( -6.815 -1.800 -11.393) 13.397 8.007 ( -2.957 0.883 -4.097) 5.129 8.432 ( 0.985 6.891 -6.371) 9.437 8.965 ( 1.387 -7.237 -4.129) 8.447 9.241 ( 1.320 -1.617 -1.753) 2.726 9.606 ( -5.548 0.302 9.307) 10.839 9.915 ( 5.748 1.013 2.995) 6.560 10.212 ( 2.991 1.338 4.719) 5.745 13.565 ( -6.900 -5.810 -6.612) 11.184 13.733 ( 0.611 4.505 0.615) 4.588 14.478 ( -6.802 6.919 8.565) 12.942 14.937 ( 8.526 9.745 -10.656) 16.769 15.166 ( -6.208 -2.578 12.794) 14.453 15.531 ( 4.534 -12.602 -2.260) 13.582 16.345 ( 5.143 -4.739 -0.249) 6.997 16.838 ( 6.021 0.928 8.406) 10.381 17.753 ( -2.117 -1.480 -2.125) 3.345 18.075 ( 0.485 -0.524 1.160) 1.363 18.185 ( -1.073 -0.969 -5.159) 5.358 18.537 ( 0.967 1.976 2.096) 3.038 18.678 ( -2.114 0.565 0.438) 2.231 18.819 ( -0.372 3.422 -4.902) 5.989 18.969 ( -2.283 0.654 -5.357) 5.860 19.018 ( -3.567 2.976 5.187) 6.963 ======================= Grid point 38 (31/102) ======================= q-point: ( 0.45 -0.05 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.652 ( -18.055 3.338 10.224) 21.016 1.799 ( -16.832 8.086 12.341) 22.383 2.313 ( 15.438 -6.558 -12.392) 20.855 2.596 ( 6.702 2.335 2.888) 7.662 2.675 ( -4.268 0.407 -1.774) 4.640 2.956 ( 10.985 4.299 3.916) 12.430 3.316 ( -2.478 -3.968 -4.237) 6.312 3.404 ( 1.605 0.423 -0.644) 1.780 3.437 ( 0.153 -5.953 -1.716) 6.198 3.660 ( 2.692 -0.919 -2.778) 3.976 3.815 ( -6.909 1.251 8.555) 11.068 3.927 ( 2.188 -1.356 7.753) 8.169 4.331 ( -0.837 -10.482 -9.495) 14.168 4.365 ( -2.363 3.787 -4.017) 6.005 4.730 ( -1.050 4.193 3.659) 5.664 5.076 ( 10.175 3.485 -13.824) 17.515 5.392 ( 0.419 -0.478 -2.041) 2.138 6.528 ( 3.209 -3.519 -4.816) 6.773 6.996 ( -0.878 2.687 5.011) 5.753 7.922 ( -1.910 1.033 3.686) 4.278 8.275 ( -8.009 -5.181 9.354) 13.360 8.773 ( -7.156 8.748 12.295) 16.700 9.359 ( 4.853 -3.428 -11.162) 12.644 9.793 ( 8.245 3.391 -8.934) 12.621 9.968 ( -2.264 -2.464 -1.773) 3.787 10.289 ( 1.938 -2.738 -3.270) 4.684 13.498 ( 5.273 3.263 0.278) 6.207 13.787 ( -2.421 -0.786 -4.454) 5.130 14.400 ( -2.336 -9.971 14.359) 17.636 14.779 ( -3.753 9.875 8.990) 13.872 15.237 ( 3.600 -11.077 -6.522) 13.349 15.793 ( 7.226 8.013 -16.699) 19.882 16.358 ( 1.143 2.703 -3.056) 4.237 16.958 ( -3.867 0.079 -3.688) 5.345 17.718 ( -0.172 2.598 1.526) 3.018 18.050 ( -1.591 0.058 3.190) 3.565 18.110 ( -2.083 0.887 2.528) 3.394 18.565 ( -3.581 -1.386 -0.208) 3.845 18.658 ( 0.232 -0.975 3.354) 3.500 18.720 ( 1.929 -2.474 5.101) 5.988 18.856 ( -1.124 0.727 2.966) 3.254 19.151 ( 6.389 -4.295 -6.557) 10.112 ======================= Grid point 39 (32/102) ======================= q-point: ( 0.45 -0.05 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( -16.197 3.950 12.779) 21.006 1.701 ( -12.696 12.510 14.626) 23.057 2.410 ( 6.495 -4.178 -5.302) 9.367 2.703 ( -0.778 7.028 11.688) 13.661 2.811 ( 6.049 -1.603 -4.170) 7.520 3.042 ( -2.104 -10.243 -9.032) 13.817 3.203 ( 7.971 -0.824 -4.940) 9.414 3.426 ( 2.096 -1.580 -4.721) 5.401 3.546 ( -2.412 -4.498 1.098) 5.221 3.561 ( 3.445 8.421 3.852) 9.881 3.840 ( 4.434 0.044 -1.942) 4.841 3.917 ( -3.443 -3.606 0.531) 5.014 4.113 ( 1.215 -2.270 -0.339) 2.597 4.477 ( 0.784 4.466 -7.880) 9.091 4.684 ( -5.103 -0.872 4.616) 6.936 5.173 ( 3.021 -6.587 -5.077) 8.849 5.450 ( 0.144 3.527 -10.768) 11.332 6.515 ( 4.084 -4.162 -8.553) 10.351 7.031 ( -1.754 1.902 9.333) 9.685 7.889 ( 0.033 -1.229 7.903) 7.998 8.145 ( -4.134 4.762 7.680) 9.938 8.813 ( -7.355 8.916 11.821) 16.533 9.356 ( 4.684 -4.561 -8.084) 10.397 9.811 ( -2.720 -6.320 -7.266) 10.007 10.041 ( 4.906 4.643 -5.831) 8.923 10.257 ( 2.141 -3.936 -6.772) 8.120 13.600 ( -1.984 -1.760 -1.540) 3.067 13.817 ( 6.431 3.824 1.966) 7.736 14.138 ( -2.410 -8.111 11.654) 14.402 14.933 ( -5.918 9.853 13.160) 17.473 15.114 ( 9.084 -10.515 -14.819) 20.315 16.001 ( 3.109 0.420 -9.171) 9.693 16.400 ( -5.417 4.349 -13.444) 15.133 16.887 ( -2.255 1.317 -2.962) 3.949 17.751 ( -2.022 1.419 3.209) 4.050 18.024 ( -0.395 1.159 5.470) 5.605 18.111 ( -1.771 2.159 2.996) 4.096 18.482 ( -1.117 -1.017 1.579) 2.185 18.612 ( 1.453 -2.848 5.056) 5.982 18.765 ( 2.203 0.367 -1.473) 2.676 18.849 ( -1.117 0.716 4.710) 4.893 19.177 ( 7.595 -7.234 -4.608) 11.457 ======================= Grid point 40 (33/102) ======================= q-point: ( 0.45 -0.05 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 2.291 14.465 14.866) 20.868 1.797 ( -6.621 15.850 13.681) 21.960 2.448 ( 2.334 -3.189 -2.446) 4.647 2.584 ( -3.958 -12.367 -7.791) 15.143 2.761 ( 3.882 -7.907 -0.933) 8.858 2.945 ( -6.735 3.229 -2.279) 7.809 3.314 ( 2.549 -0.968 -1.326) 3.032 3.432 ( 2.058 -0.636 -6.149) 6.515 3.490 ( 2.922 0.712 1.217) 3.244 3.661 ( -2.952 -6.975 0.776) 7.614 3.804 ( 1.316 7.627 9.429) 12.198 4.007 ( 2.746 1.927 -2.974) 4.483 4.165 ( 2.419 1.307 -0.078) 2.750 4.499 ( 1.642 -1.731 -0.492) 2.437 4.651 ( -0.457 2.789 -3.563) 4.548 5.010 ( -2.952 -8.815 -9.607) 13.369 5.454 ( -1.450 -1.118 -4.942) 5.271 6.527 ( 3.603 -3.202 -5.019) 6.959 6.999 ( -2.882 1.075 4.596) 5.531 7.907 ( -0.023 1.845 5.388) 5.695 8.270 ( 3.999 7.644 8.925) 12.413 8.809 ( -9.085 7.386 9.964) 15.374 9.389 ( 4.336 -4.239 -6.050) 8.566 9.629 ( -0.493 -5.440 -9.230) 10.725 10.098 ( -1.287 -2.492 -3.353) 4.371 10.274 ( 3.415 -0.658 -4.868) 5.983 13.484 ( -2.898 -2.685 -4.267) 5.815 13.845 ( -1.759 -3.893 5.065) 6.627 14.237 ( 12.140 4.608 9.674) 16.192 14.866 ( -11.536 6.238 21.104) 24.847 15.227 ( 13.861 -5.973 -19.195) 24.418 15.849 ( -9.344 -8.250 -13.765) 18.570 16.375 ( -3.704 2.938 -11.095) 12.060 16.926 ( 1.177 2.039 1.789) 2.957 17.708 ( -2.332 0.165 2.063) 3.118 18.057 ( -0.320 1.316 2.794) 3.105 18.122 ( -1.091 1.942 3.865) 4.461 18.513 ( 2.703 2.481 2.540) 4.462 18.615 ( 1.898 -0.621 2.877) 3.502 18.807 ( 1.930 -0.261 -2.582) 3.234 18.839 ( -1.724 1.165 7.156) 7.452 19.158 ( 4.061 -6.376 -5.836) 9.550 ======================= Grid point 41 (34/102) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( 17.248 20.097 0.000) 26.484 0.458 ( 0.044 22.671 0.000) 22.671 0.796 ( -8.490 38.485 0.000) 39.410 3.013 ( -0.221 -4.224 -0.000) 4.230 3.091 ( 0.071 0.470 0.000) 0.475 3.486 ( 0.342 -4.939 -0.000) 4.951 3.534 ( 0.954 -0.125 -0.000) 0.962 3.593 ( 2.051 -9.899 -0.000) 10.109 3.721 ( -2.015 -2.768 -0.000) 3.424 3.792 ( -4.692 -1.564 0.000) 4.946 3.959 ( -2.147 -12.330 -0.000) 12.516 4.109 ( 3.117 -7.423 -0.000) 8.051 4.241 ( 2.118 5.863 0.000) 6.234 4.355 ( -0.192 3.514 0.000) 3.519 4.500 ( -0.064 10.860 0.000) 10.860 5.663 ( -3.000 -3.763 -0.000) 4.813 5.711 ( 3.227 -5.728 -0.000) 6.574 6.574 ( -0.001 6.532 0.000) 6.532 6.976 ( -0.001 -5.007 -0.000) 5.007 7.539 ( 0.893 3.715 0.000) 3.821 7.571 ( -0.877 6.792 0.000) 6.849 8.290 ( -0.813 1.897 0.000) 2.064 9.811 ( 3.310 -0.316 -0.000) 3.325 10.074 ( -0.010 -3.527 -0.000) 3.527 10.179 ( -2.718 -0.787 0.000) 2.830 10.710 ( -0.027 -4.013 -0.000) 4.013 13.645 ( 0.377 0.876 0.000) 0.953 13.806 ( -0.919 -1.394 -0.000) 1.670 13.847 ( 1.071 2.562 0.000) 2.777 14.564 ( 0.181 -6.529 -0.000) 6.532 15.884 ( -0.061 -2.220 -0.000) 2.221 16.307 ( -4.499 -1.352 0.000) 4.698 16.740 ( 3.599 2.229 -0.000) 4.234 16.959 ( -0.061 -3.769 -0.000) 3.769 17.577 ( 0.035 1.629 0.000) 1.629 17.858 ( 1.658 0.783 -0.000) 1.834 17.868 ( -1.626 1.777 0.000) 2.409 18.416 ( 0.001 1.228 0.000) 1.228 18.441 ( 0.954 0.858 -0.000) 1.283 18.571 ( -1.312 0.412 0.000) 1.376 18.831 ( -0.012 0.595 0.000) 0.596 19.465 ( 0.678 -1.807 -0.000) 1.931 ======================= Grid point 42 (35/102) ======================= q-point: ( 0.06 -0.06 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 10.412 20.429 0.000) 22.929 1.085 ( 4.125 22.881 0.000) 23.250 1.613 ( 18.321 27.721 0.000) 33.228 2.825 ( -4.532 -9.831 -0.000) 10.825 3.066 ( -1.937 -4.231 -0.000) 4.654 3.323 ( -0.626 -10.273 -0.000) 10.292 3.406 ( -3.589 -10.495 -0.000) 11.092 3.441 ( -5.460 -2.579 0.000) 6.039 3.526 ( -0.445 -3.546 -0.000) 3.574 3.622 ( -5.323 -1.690 0.000) 5.585 3.807 ( 2.713 -6.088 -0.000) 6.665 4.054 ( 4.316 -9.064 -0.000) 10.039 4.335 ( -8.378 4.907 0.000) 9.709 4.398 ( 2.311 4.283 0.000) 4.867 4.703 ( -0.037 6.571 0.000) 6.571 5.414 ( -7.508 -9.037 -0.000) 11.749 5.652 ( 2.778 -4.170 -0.000) 5.010 6.779 ( 3.724 8.517 0.000) 9.295 6.794 ( -3.774 -8.621 -0.000) 9.411 7.693 ( 0.734 7.473 0.000) 7.508 7.792 ( 6.662 9.446 0.000) 11.559 8.390 ( 5.344 3.544 -0.000) 6.412 9.827 ( -5.657 2.084 0.000) 6.029 9.943 ( -2.493 -6.107 -0.000) 6.596 10.100 ( 1.922 -4.411 -0.000) 4.811 10.550 ( -3.866 -7.689 -0.000) 8.606 13.666 ( -0.592 1.154 0.000) 1.297 13.737 ( -1.637 -1.908 -0.000) 2.514 14.013 ( 5.317 7.895 0.000) 9.518 14.400 ( -1.386 -5.623 -0.000) 5.791 15.764 ( -4.737 -5.865 -0.000) 7.539 16.108 ( -4.459 -10.232 -0.000) 11.161 16.838 ( -0.383 -6.157 -0.000) 6.169 16.896 ( 2.942 6.006 0.000) 6.688 17.637 ( 1.023 2.816 0.000) 2.996 17.836 ( -3.012 1.815 0.000) 3.517 18.002 ( 6.007 3.629 -0.000) 7.019 18.451 ( -0.140 2.037 0.000) 2.041 18.456 ( -1.683 2.759 0.000) 3.232 18.615 ( 3.700 -0.563 -0.000) 3.743 18.846 ( -0.143 0.734 0.000) 0.748 19.380 ( -3.956 -3.329 0.000) 5.171 ======================= Grid point 43 (36/102) ======================= q-point: ( 0.06 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( -0.236 22.179 0.000) 22.180 1.660 ( 12.095 18.668 0.000) 22.244 2.446 ( 14.272 16.496 0.000) 21.813 2.467 ( -6.097 -12.933 -0.000) 14.298 2.787 ( -4.445 -12.225 -0.000) 13.008 3.074 ( -0.459 -11.514 -0.000) 11.523 3.239 ( 2.387 -6.993 -0.000) 7.389 3.339 ( -1.376 -8.849 -0.000) 8.956 3.436 ( -0.224 6.775 0.000) 6.779 3.565 ( -5.135 4.155 0.000) 6.606 3.754 ( 1.405 -3.206 -0.000) 3.500 3.917 ( 2.380 -9.308 -0.000) 9.608 4.231 ( -10.451 3.419 0.000) 10.996 4.478 ( 1.232 -0.886 -0.000) 1.518 4.745 ( -5.469 4.216 0.000) 6.905 5.058 ( -6.683 -10.738 -0.000) 12.648 5.695 ( 6.520 -0.550 -0.000) 6.543 6.502 ( -5.188 -10.623 -0.000) 11.823 7.036 ( 4.696 8.361 0.000) 9.589 7.794 ( -4.736 4.797 0.000) 6.741 8.187 ( 11.088 10.774 -0.000) 15.460 8.638 ( 9.649 5.050 -0.000) 10.891 9.664 ( -11.702 0.820 0.000) 11.731 9.771 ( -1.759 -5.614 -0.000) 5.883 10.075 ( 3.374 -4.706 -0.000) 5.791 10.262 ( -6.038 -9.886 -0.000) 11.584 13.660 ( -0.699 -0.364 0.000) 0.788 13.684 ( -1.207 -0.329 0.000) 1.251 14.366 ( 1.698 2.866 0.000) 3.331 14.393 ( 9.319 14.792 0.000) 17.483 15.428 ( -10.842 -11.393 -0.000) 15.727 15.733 ( -5.769 -15.795 -0.000) 16.816 16.759 ( 4.610 -5.157 -0.000) 6.917 17.041 ( 0.934 3.098 0.000) 3.236 17.717 ( 0.856 2.974 0.000) 3.095 17.829 ( -2.548 2.853 0.000) 3.825 18.208 ( 6.828 2.457 -0.000) 7.256 18.486 ( -1.965 3.159 0.000) 3.720 18.504 ( -0.167 4.689 0.000) 4.692 18.669 ( 3.215 -0.766 -0.000) 3.305 18.844 ( -0.960 0.002 0.000) 0.960 19.179 ( -7.064 -5.120 0.000) 8.724 ======================= Grid point 44 (37/102) ======================= q-point: ( 0.06 -0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.982 ( -0.187 18.446 0.000) 18.447 2.050 ( -3.627 -11.675 -0.000) 12.225 2.285 ( 9.289 12.925 0.000) 15.916 2.551 ( 3.564 -6.989 -0.000) 7.845 2.562 ( -4.487 -7.793 -0.000) 8.993 2.902 ( -9.205 -1.140 0.000) 9.275 3.183 ( 4.119 -5.029 -0.000) 6.500 3.272 ( 3.655 -2.626 -0.000) 4.500 3.587 ( 1.505 0.973 -0.000) 1.792 3.642 ( 2.190 8.638 0.000) 8.912 3.741 ( 1.715 -0.090 -0.000) 1.717 3.875 ( 6.392 -4.611 -0.000) 7.881 4.075 ( -7.180 4.244 0.000) 8.340 4.369 ( -5.899 -4.809 0.000) 7.611 4.734 ( -3.331 5.008 0.000) 6.015 4.756 ( -3.170 -8.484 -0.000) 9.057 5.889 ( 9.603 3.130 -0.000) 10.100 6.180 ( -4.799 -10.630 -0.000) 11.663 7.311 ( 5.693 8.454 0.000) 10.193 7.662 ( -10.766 -1.621 0.000) 10.887 8.636 ( 10.872 10.825 -0.000) 15.342 8.873 ( 3.724 -0.774 -0.000) 3.804 9.499 ( -5.509 4.762 0.000) 7.282 9.598 ( -4.469 -9.268 -0.000) 10.289 10.014 ( -0.624 -3.640 -0.000) 3.693 10.024 ( 0.931 -4.097 -0.000) 4.201 13.642 ( 0.094 -0.427 -0.000) 0.437 13.671 ( -1.153 1.167 0.000) 1.640 14.584 ( 6.049 10.400 0.000) 12.031 14.908 ( -3.109 -8.591 -0.000) 9.136 14.964 ( 1.475 14.008 0.000) 14.085 15.257 ( -6.715 -18.378 -0.000) 19.567 16.805 ( 8.607 -4.377 -0.000) 9.656 17.041 ( -2.158 -1.557 0.000) 2.661 17.780 ( 0.100 1.991 0.000) 1.993 17.828 ( -2.606 1.674 0.000) 3.098 18.336 ( 4.158 -0.121 -0.000) 4.159 18.486 ( -3.472 2.529 0.000) 4.295 18.676 ( 2.909 8.867 0.000) 9.332 18.711 ( 2.443 -2.088 -0.000) 3.214 18.809 ( -1.622 -0.726 0.000) 1.777 18.919 ( -7.765 -4.098 0.000) 8.780 ======================= Grid point 45 (38/102) ======================= q-point: ( 0.06 -0.06 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( -5.560 -16.474 -0.000) 17.388 2.129 ( -7.391 -7.583 -0.000) 10.589 2.380 ( -3.342 7.397 0.000) 8.117 2.575 ( 6.063 1.240 -0.000) 6.189 2.762 ( -4.159 6.341 0.000) 7.583 2.810 ( 10.728 10.845 0.000) 15.255 3.194 ( 5.938 -4.157 -0.000) 7.248 3.279 ( 1.531 0.213 -0.000) 1.546 3.500 ( -1.795 -9.209 -0.000) 9.382 3.643 ( -5.375 -2.102 0.000) 5.771 3.807 ( -2.765 0.853 0.000) 2.894 3.904 ( 4.589 1.818 -0.000) 4.936 4.178 ( -8.655 5.846 0.000) 10.445 4.326 ( 10.671 6.816 -0.000) 12.662 4.584 ( -1.441 -4.551 -0.000) 4.774 4.837 ( 3.446 5.673 0.000) 6.638 5.898 ( -3.206 -8.878 -0.000) 9.439 6.184 ( 10.698 5.204 -0.000) 11.896 7.362 ( -11.490 -4.140 0.000) 12.213 7.581 ( 4.751 6.389 0.000) 7.962 8.676 ( -10.928 -7.251 0.000) 13.115 8.984 ( -0.777 5.230 0.000) 5.287 9.273 ( 1.659 -9.233 -0.000) 9.381 9.644 ( 4.630 3.920 -0.000) 6.066 10.029 ( 4.166 2.604 -0.000) 4.913 10.068 ( 3.385 2.514 -0.000) 4.216 13.652 ( 0.416 0.895 0.000) 0.988 13.677 ( -1.324 1.734 0.000) 2.182 14.467 ( -5.611 -11.966 -0.000) 13.216 14.730 ( -7.769 -17.276 -0.000) 18.942 15.004 ( 9.646 12.953 0.000) 16.150 15.530 ( 6.511 20.196 0.000) 21.219 16.885 ( 8.502 -5.946 -0.000) 10.375 16.925 ( -2.572 -4.010 -0.000) 4.764 17.782 ( -2.731 -0.638 0.000) 2.804 17.798 ( -0.841 0.665 0.000) 1.072 18.406 ( 2.188 0.702 -0.000) 2.298 18.464 ( -4.737 3.079 0.000) 5.650 18.558 ( -3.616 -8.892 -0.000) 9.599 18.756 ( -1.353 -1.134 0.000) 1.766 18.834 ( -1.097 2.167 0.000) 2.429 18.933 ( 4.112 8.659 0.000) 9.586 ======================= Grid point 46 (39/102) ======================= q-point: ( 0.06 -0.06 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( -7.273 -15.751 -0.000) 17.349 1.634 ( -16.574 -12.492 0.000) 20.755 2.494 ( -13.325 -8.676 0.000) 15.900 2.557 ( 5.538 6.942 0.000) 8.880 2.955 ( 2.238 10.215 0.000) 10.458 3.184 ( 7.529 7.344 -0.000) 10.518 3.274 ( -0.209 -7.362 -0.000) 7.365 3.278 ( 9.774 -3.356 -0.000) 10.334 3.386 ( 2.692 4.742 0.000) 5.453 3.545 ( -0.716 5.451 0.000) 5.498 3.814 ( 1.146 0.415 -0.000) 1.219 3.958 ( 4.392 -3.272 -0.000) 5.477 4.242 ( -5.143 10.184 0.000) 11.409 4.458 ( 1.175 -6.090 -0.000) 6.202 4.620 ( 2.340 5.899 0.000) 6.346 5.098 ( 7.925 7.743 -0.000) 11.079 5.710 ( -0.131 -6.015 -0.000) 6.016 6.509 ( 10.259 5.423 -0.000) 11.604 7.061 ( -9.959 -4.209 0.000) 10.812 7.704 ( -0.367 0.872 0.000) 0.946 8.258 ( -14.046 -7.700 0.000) 16.018 8.711 ( -9.172 -8.363 0.000) 12.412 9.463 ( 9.076 4.347 -0.000) 10.064 9.778 ( 5.196 1.876 -0.000) 5.525 10.171 ( 1.305 2.191 0.000) 2.550 10.284 ( 8.507 6.546 -0.000) 10.734 13.678 ( -1.567 0.989 0.000) 1.853 13.695 ( 0.478 2.486 0.000) 2.531 14.259 ( -6.877 -13.122 -0.000) 14.815 14.264 ( 2.940 -4.708 -0.000) 5.550 15.463 ( 9.329 11.259 0.000) 14.622 16.005 ( 2.983 16.941 0.000) 17.201 16.823 ( 0.692 -3.058 -0.000) 3.135 16.874 ( 4.672 -8.737 -0.000) 9.908 17.706 ( -2.535 -1.380 0.000) 2.887 17.791 ( -0.913 1.009 0.000) 1.361 18.264 ( -6.558 -6.728 -0.000) 9.396 18.437 ( -0.173 0.193 0.000) 0.259 18.470 ( -1.678 1.107 0.000) 2.010 18.711 ( -1.053 -1.109 -0.000) 1.529 18.854 ( -0.722 1.166 0.000) 1.371 19.175 ( 4.494 6.331 0.000) 7.764 ======================= Grid point 47 (40/102) ======================= q-point: ( 0.06 -0.06 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( -12.001 -10.281 0.000) 15.803 1.024 ( -19.946 -10.344 0.000) 22.468 1.769 ( -30.774 -14.296 0.000) 33.933 2.842 ( 8.595 4.488 -0.000) 9.696 3.105 ( -0.509 0.264 0.000) 0.573 3.293 ( 9.166 3.590 -0.000) 9.844 3.381 ( 8.698 -3.567 -0.000) 9.401 3.430 ( 3.050 5.534 0.000) 6.319 3.582 ( 3.017 7.528 0.000) 8.110 3.761 ( 0.310 9.127 0.000) 9.132 3.852 ( 5.795 -3.558 -0.000) 6.800 3.976 ( 10.690 -8.583 -0.000) 13.710 4.334 ( -4.287 7.918 0.000) 9.004 4.342 ( -3.201 -2.845 0.000) 4.283 4.671 ( -4.066 0.527 0.000) 4.100 5.427 ( 8.297 7.847 -0.000) 11.420 5.652 ( 3.436 -3.467 -0.000) 4.881 6.785 ( -9.071 -3.834 0.000) 9.848 6.796 ( 8.410 3.739 -0.000) 9.204 7.636 ( -4.064 -1.564 0.000) 4.354 7.843 ( -12.381 -5.761 0.000) 13.656 8.425 ( -5.076 -5.290 -0.000) 7.331 9.686 ( 4.754 3.634 -0.000) 5.984 9.945 ( 5.948 2.473 -0.000) 6.442 10.204 ( -0.254 0.305 0.000) 0.396 10.556 ( 7.217 3.793 -0.000) 8.152 13.658 ( -1.292 0.308 0.000) 1.328 13.763 ( 0.825 2.547 0.000) 2.677 13.954 ( -4.119 -5.799 -0.000) 7.113 14.367 ( 8.227 1.733 -0.000) 8.408 15.774 ( 5.105 4.613 -0.000) 6.880 16.308 ( 1.024 7.273 0.000) 7.345 16.751 ( 0.185 -5.727 -0.000) 5.730 16.854 ( 4.759 0.161 -0.000) 4.762 17.631 ( -2.398 -0.988 0.000) 2.594 17.814 ( -0.351 2.440 0.000) 2.465 18.020 ( -4.862 -5.485 -0.000) 7.330 18.427 ( -1.101 0.922 0.000) 1.436 18.449 ( -1.817 0.244 0.000) 1.833 18.652 ( -1.132 -2.756 -0.000) 2.979 18.849 ( -0.948 0.109 0.000) 0.955 19.361 ( 3.702 3.655 -0.000) 5.202 ======================= Grid point 49 (41/102) ======================= q-point: (-0.33 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( -8.551 -14.511 -15.948) 23.195 1.353 ( 2.674 -18.043 -15.811) 24.139 2.356 ( 0.421 -14.228 -28.529) 31.883 2.746 ( 5.804 11.416 6.432) 14.331 2.792 ( -0.599 8.926 7.502) 11.675 3.173 ( -5.151 13.774 8.031) 16.755 3.331 ( 2.045 -1.304 8.792) 9.120 3.445 ( -0.473 0.013 4.755) 4.779 3.513 ( 1.679 2.010 1.902) 3.237 3.723 ( 2.022 1.529 3.765) 4.539 3.730 ( -0.455 -0.131 -4.207) 4.233 3.992 ( 1.767 0.678 -3.300) 3.804 4.215 ( -5.563 -2.475 4.273) 7.439 4.437 ( 7.424 -6.879 5.436) 11.488 4.549 ( -4.951 -4.775 0.787) 6.924 5.243 ( -2.205 10.502 13.921) 17.577 5.443 ( 1.816 0.603 6.421) 6.700 6.610 ( 0.015 1.668 12.145) 12.259 6.995 ( 0.006 2.796 -14.378) 14.647 7.863 ( -0.321 -1.717 -9.186) 9.350 8.119 ( -0.106 -11.440 -15.915) 19.600 8.568 ( 0.816 -4.344 -10.077) 11.004 9.556 ( 2.057 6.511 10.267) 12.330 9.735 ( -5.703 0.855 6.539) 8.718 10.063 ( 3.948 0.210 6.608) 7.701 10.335 ( -0.692 1.145 10.840) 10.922 13.587 ( -1.613 7.701 -0.351) 7.876 13.844 ( 4.081 2.172 -2.165) 5.104 14.379 ( -8.470 -9.556 -16.777) 21.084 14.578 ( 5.214 1.151 -9.096) 10.547 15.504 ( 0.053 4.314 13.817) 14.475 15.862 ( 2.327 8.049 20.121) 21.796 16.277 ( -1.534 -5.132 10.336) 11.641 16.852 ( -0.027 -5.308 4.984) 7.281 17.703 ( -0.284 1.581 -4.703) 4.969 18.015 ( 0.444 -2.213 -2.274) 3.204 18.064 ( 0.106 -2.343 -6.333) 6.754 18.506 ( -0.827 -1.676 -2.160) 2.856 18.658 ( -1.242 0.726 -3.765) 4.030 18.763 ( 2.008 -2.018 -7.193) 7.736 18.830 ( -0.500 -0.333 -0.494) 0.778 19.391 ( 0.110 11.463 4.340) 12.258 ======================= Grid point 50 (42/102) ======================= q-point: (-0.33 -0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 9.907 -3.037 -18.087) 20.845 1.178 ( 11.537 -13.860 -17.044) 24.813 2.188 ( 9.330 -10.173 -36.948) 39.442 2.841 ( -7.487 5.333 5.724) 10.829 2.985 ( -6.450 4.693 4.835) 9.327 3.197 ( -0.515 4.151 12.120) 12.821 3.366 ( 0.837 -2.316 8.832) 9.169 3.466 ( -4.132 7.970 3.248) 9.548 3.600 ( -0.319 2.190 3.016) 3.741 3.656 ( -9.727 2.643 2.028) 10.282 3.802 ( 2.471 -3.949 1.827) 5.004 3.973 ( -0.464 1.913 3.866) 4.338 4.145 ( 1.649 1.311 1.220) 2.434 4.367 ( 1.027 -6.733 6.387) 9.337 4.490 ( 8.906 -4.696 -1.293) 10.151 5.362 ( -2.935 5.380 9.866) 11.615 5.447 ( -1.547 -0.635 11.606) 11.726 6.621 ( -1.284 1.259 15.628) 15.731 7.043 ( -2.091 2.081 -20.002) 20.219 7.856 ( 1.740 -1.144 -12.336) 12.511 7.957 ( 4.853 -5.192 -14.100) 15.790 8.546 ( 3.601 -4.167 -10.477) 11.837 9.577 ( -5.974 4.941 7.824) 11.014 9.795 ( 4.728 -0.158 6.054) 7.683 10.047 ( -1.661 -2.166 8.495) 8.922 10.345 ( -1.210 1.800 14.224) 14.389 13.700 ( -3.183 6.424 -2.781) 7.690 13.882 ( -5.190 -2.416 -3.763) 6.851 14.191 ( 4.993 1.433 -14.225) 15.144 14.653 ( 2.753 -4.319 -7.084) 8.741 15.497 ( -7.771 7.590 15.665) 19.062 16.035 ( -2.452 -2.177 12.389) 12.815 16.173 ( 8.177 -3.712 15.757) 18.136 16.787 ( 2.427 -2.605 8.143) 8.887 17.736 ( -0.882 1.194 -6.710) 6.872 17.981 ( 0.732 -1.473 -3.225) 3.620 18.034 ( 2.390 -2.150 -5.865) 6.689 18.489 ( -0.348 0.838 -3.040) 3.173 18.666 ( 0.079 1.370 -5.262) 5.438 18.735 ( 1.031 -2.888 -4.635) 5.558 18.825 ( 0.391 -0.102 -0.582) 0.709 19.529 ( -9.203 9.140 3.994) 13.571 ======================= Grid point 53 (43/102) ======================= q-point: (-0.33 -0.08 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( 12.170 4.573 -12.315) 17.907 2.223 ( 3.825 6.985 2.528) 8.356 2.323 ( -6.350 0.063 -1.387) 6.500 2.369 ( -3.415 0.132 0.180) 3.423 2.655 ( -0.163 3.545 11.009) 11.566 2.988 ( 0.624 -8.007 1.317) 8.138 3.177 ( -6.684 -6.717 -6.281) 11.369 3.364 ( 0.790 -4.066 3.219) 5.246 3.436 ( -0.536 0.476 -3.106) 3.188 3.596 ( -2.195 -0.182 3.426) 4.073 3.961 ( 3.811 -0.536 -9.371) 10.130 3.987 ( 2.638 -1.517 4.687) 5.588 4.167 ( 1.735 2.308 1.717) 3.359 4.422 ( -6.943 2.523 -2.719) 7.872 4.675 ( 5.744 -1.746 1.932) 6.307 4.945 ( -3.807 -1.934 -1.973) 4.703 5.511 ( -2.544 8.480 4.739) 10.042 6.348 ( -2.935 -7.012 -1.338) 7.719 7.145 ( 3.360 5.942 2.926) 7.427 7.870 ( 1.463 -7.628 -3.461) 8.504 8.354 ( 3.286 2.901 2.857) 5.233 9.004 ( 0.052 -2.616 -0.590) 2.682 9.377 ( 4.290 6.219 -3.798) 8.456 9.563 ( -3.985 3.647 3.964) 6.700 10.005 ( -5.365 -2.054 -0.219) 5.749 10.176 ( -0.149 -5.134 0.736) 5.188 13.605 ( 3.192 7.925 7.083) 11.098 13.765 ( -5.700 0.561 -5.876) 8.206 14.156 ( 8.058 -8.265 -9.923) 15.222 14.773 ( -6.447 -15.832 16.551) 23.794 15.250 ( 5.862 12.029 -18.884) 23.145 15.840 ( -6.633 4.011 6.485) 10.106 16.513 ( -1.004 6.340 9.078) 11.119 16.884 ( -1.615 -1.984 -4.746) 5.391 17.789 ( 0.444 4.239 -1.645) 4.568 18.076 ( 0.883 -0.675 -5.624) 5.733 18.201 ( 1.589 3.248 4.119) 5.481 18.485 ( 0.402 -3.120 -3.181) 4.474 18.573 ( 2.645 -3.404 -1.025) 4.431 18.730 ( -1.176 -4.325 6.276) 7.712 18.881 ( 1.675 -0.308 -4.579) 4.885 18.991 ( -2.108 -3.645 3.906) 5.743 ======================= Grid point 54 (44/102) ======================= q-point: ( 0.67 -0.08 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.963 ( -11.692 1.696 5.603) 13.075 2.017 ( 5.639 9.354 -3.545) 11.483 2.332 ( -2.947 0.967 2.933) 4.269 2.594 ( 3.225 2.487 1.208) 4.248 2.689 ( 0.677 -10.803 3.455) 11.362 2.821 ( -2.517 -5.536 -7.539) 9.686 2.968 ( 7.193 4.175 -3.093) 8.873 3.361 ( 6.071 -6.052 4.117) 9.510 3.430 ( -1.233 1.753 -3.604) 4.193 3.547 ( -0.383 -1.301 -0.582) 1.476 3.943 ( -2.456 -2.046 -0.881) 3.316 3.996 ( 3.537 -0.216 1.219) 3.747 4.248 ( -10.508 5.816 3.920) 12.634 4.439 ( 2.318 7.534 -4.968) 9.317 4.660 ( -1.848 -8.019 -2.498) 8.599 4.891 ( 7.941 -2.601 -3.455) 9.042 5.596 ( -10.244 9.014 2.584) 13.887 6.216 ( 4.317 -4.229 -4.023) 7.260 7.270 ( -3.155 2.353 5.607) 6.850 7.775 ( 8.370 -6.747 -1.270) 10.826 8.441 ( -4.923 3.279 7.133) 9.266 8.931 ( 6.568 -4.637 0.905) 8.090 9.520 ( -8.136 5.516 4.655) 10.877 9.601 ( -2.258 2.551 -6.726) 7.540 9.915 ( 3.067 1.054 -4.475) 5.527 10.085 ( 1.211 -4.023 -0.664) 4.253 13.623 ( -6.767 0.343 -3.711) 7.726 13.911 ( 6.633 7.284 5.264) 11.169 14.213 ( 6.084 -3.037 3.829) 7.803 14.383 ( 1.382 -12.043 1.849) 12.262 15.537 ( -2.509 8.261 -3.086) 9.169 15.744 ( -1.969 -1.723 -12.035) 12.316 16.497 ( -10.621 4.199 1.267) 11.491 16.890 ( 3.015 1.618 2.034) 3.981 17.848 ( -2.340 2.379 -2.700) 4.292 18.083 ( 1.336 -0.507 -3.511) 3.791 18.264 ( -1.843 0.980 5.185) 5.589 18.470 ( 2.787 0.799 2.122) 3.593 18.578 ( 4.228 -4.257 0.709) 6.041 18.614 ( 0.501 -4.071 2.783) 4.957 18.899 ( 2.032 -1.534 -2.875) 3.840 18.933 ( 1.131 -1.253 1.849) 2.503 ======================= Grid point 55 (45/102) ======================= q-point: (-0.33 -0.08 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.908 ( -2.148 7.494 10.723) 13.257 2.118 ( -3.306 -13.016 -3.506) 13.879 2.233 ( -3.680 -5.202 -4.936) 8.060 2.428 ( 0.594 2.166 -8.049) 8.356 2.614 ( -2.992 8.047 12.951) 15.538 2.935 ( 4.958 -0.022 -4.551) 6.730 3.240 ( 4.040 6.586 -6.421) 10.047 3.324 ( 6.627 -7.644 5.279) 11.412 3.453 ( -4.256 2.157 -1.686) 5.060 3.566 ( 3.980 0.430 0.989) 4.124 3.875 ( -2.239 1.774 -5.044) 5.797 4.029 ( -4.370 -7.170 -11.448) 14.197 4.128 ( 7.518 0.058 7.120) 10.354 4.478 ( -3.178 -2.653 2.026) 4.609 4.670 ( 0.460 8.944 0.878) 8.999 4.996 ( 3.482 0.014 2.130) 4.081 5.465 ( -9.682 1.763 1.143) 9.907 6.349 ( 6.848 3.097 -1.248) 7.619 7.132 ( -5.784 -3.214 1.613) 6.810 7.907 ( 7.660 -1.565 0.482) 7.833 8.327 ( -2.315 -2.924 -0.072) 3.730 9.019 ( 1.367 -2.572 -1.741) 3.393 9.322 ( -5.969 -2.550 -2.168) 6.843 9.640 ( -2.878 8.489 7.776) 11.867 10.003 ( 1.084 -1.764 -1.123) 2.356 10.145 ( 5.603 3.105 -2.160) 6.760 13.515 ( -5.736 2.182 -1.750) 6.382 13.914 ( -2.296 -7.420 8.179) 11.279 14.250 ( 8.108 -1.151 -5.910) 10.099 14.604 ( 13.472 7.246 5.831) 16.370 15.349 ( -9.909 -6.636 -10.049) 15.595 15.795 ( -2.690 4.895 0.290) 5.593 16.385 ( -7.772 4.914 -0.588) 9.214 16.978 ( 2.092 0.168 4.087) 4.594 17.796 ( -3.877 -0.283 -1.084) 4.035 18.083 ( -0.106 -1.161 -2.918) 3.142 18.191 ( -2.296 -2.331 0.891) 3.391 18.568 ( 3.325 -2.096 1.251) 4.125 18.595 ( 4.251 2.367 3.918) 6.247 18.625 ( 2.554 -0.545 -2.724) 3.773 18.894 ( 0.569 -1.880 -3.677) 4.169 18.986 ( 3.819 1.663 3.785) 5.628 ======================= Grid point 57 (46/102) ======================= q-point: ( 0.29 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 13.327 19.378 7.757) 24.765 1.479 ( 0.290 20.325 10.067) 22.683 2.299 ( -2.524 19.752 12.778) 23.660 2.634 ( -3.178 -11.133 -4.254) 12.334 2.809 ( -3.810 -7.806 -9.721) 13.036 3.045 ( -0.357 -11.567 -9.799) 15.164 3.309 ( -0.921 -5.972 7.142) 9.355 3.433 ( -1.640 -6.580 2.203) 7.130 3.562 ( -0.180 0.562 0.434) 0.733 3.632 ( 2.650 -2.772 -0.725) 3.903 3.724 ( -2.002 -1.750 1.126) 2.887 3.862 ( -2.489 -0.882 3.181) 4.135 4.368 ( 3.471 2.543 -3.716) 5.686 4.539 ( 1.662 1.923 2.824) 3.800 4.712 ( -0.984 2.780 -7.855) 8.390 5.287 ( 3.362 -9.933 -11.683) 15.699 5.417 ( -3.724 -6.228 2.069) 7.545 6.614 ( -0.144 -9.612 -0.501) 9.626 6.938 ( -0.334 8.414 -1.131) 8.496 7.838 ( 2.083 6.911 2.753) 7.725 8.109 ( -1.056 13.125 9.204) 16.065 8.508 ( -2.053 6.029 6.624) 9.189 9.631 ( 2.161 -6.641 -10.029) 12.221 9.803 ( 4.519 -3.902 -3.435) 6.887 10.092 ( -5.043 -3.765 -1.584) 6.490 10.383 ( -0.273 -7.213 -2.623) 7.680 13.557 ( -1.422 -2.005 -7.304) 7.706 13.820 ( 2.336 0.979 -0.278) 2.548 14.227 ( 0.983 8.907 17.022) 19.237 14.329 ( 2.913 -4.077 8.513) 9.878 15.627 ( -2.206 -5.637 -8.293) 10.268 16.028 ( -5.574 -8.773 -11.564) 15.548 16.492 ( -1.021 -4.999 -10.970) 12.098 16.913 ( 3.954 0.027 4.014) 5.634 17.678 ( 0.420 2.562 -0.542) 2.653 17.982 ( 2.676 1.843 4.253) 5.352 18.042 ( -2.528 4.437 2.686) 5.770 18.528 ( 2.840 3.521 2.101) 4.988 18.572 ( 1.249 0.250 4.602) 4.775 18.646 ( -3.949 2.072 4.050) 6.025 18.863 ( -0.101 1.262 -1.321) 1.829 19.304 ( 0.297 -5.124 -3.681) 6.316 ======================= Grid point 58 (47/102) ======================= q-point: ( 0.29 -0.09 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.904 ( 7.536 18.793 3.911) 20.622 1.958 ( 5.589 17.000 5.607) 18.753 2.260 ( -4.978 -12.073 -10.248) 16.600 2.457 ( -4.568 -8.001 -4.591) 10.294 2.714 ( 7.812 -2.027 2.768) 8.532 2.891 ( -2.723 4.180 -6.813) 8.444 3.057 ( -3.260 -10.157 14.564) 18.053 3.331 ( 1.372 -4.763 5.417) 7.342 3.533 ( -3.261 3.371 -2.605) 5.365 3.650 ( 1.909 -0.972 -1.739) 2.759 3.758 ( -3.095 -0.537 5.747) 6.549 3.790 ( 1.068 2.498 5.142) 5.816 4.434 ( 2.128 -2.663 -0.033) 3.409 4.497 ( -11.211 3.595 -3.527) 12.290 4.697 ( 1.204 -4.012 -7.643) 8.715 5.086 ( -3.934 -5.879 0.702) 7.108 5.351 ( 9.040 -6.226 -4.834) 11.994 6.370 ( -2.351 -11.153 5.363) 12.596 7.141 ( 1.198 10.393 -5.710) 11.919 8.012 ( -0.962 6.749 -2.525) 7.270 8.314 ( -2.664 10.109 4.828) 11.515 8.703 ( 7.399 7.820 9.834) 14.581 9.485 ( -0.719 -6.323 -11.507) 13.149 9.779 ( 0.490 -9.155 -7.789) 12.030 9.941 ( -0.421 -1.127 4.726) 4.877 10.184 ( -3.697 -8.018 3.362) 9.447 13.516 ( -0.179 -0.012 -7.468) 7.470 13.939 ( 1.196 4.775 3.503) 6.042 14.213 ( -1.377 3.847 3.668) 5.491 14.647 ( 12.385 6.350 12.958) 19.017 15.301 ( -13.878 -6.554 -10.132) 18.391 15.764 ( -4.068 -9.210 3.606) 10.695 16.348 ( 4.966 -10.398 -8.551) 14.349 16.979 ( 4.305 -3.419 2.110) 5.888 17.754 ( 0.896 3.026 -1.549) 3.515 18.030 ( -1.547 2.473 3.048) 4.218 18.142 ( 2.831 3.782 0.850) 4.800 18.589 ( 0.045 0.679 1.027) 1.232 18.616 ( -0.598 1.061 1.283) 1.769 18.681 ( -0.811 6.644 2.865) 7.280 18.872 ( -1.554 1.275 -0.776) 2.155 19.167 ( -4.249 -3.979 -4.500) 7.358 ======================= Grid point 59 (48/102) ======================= q-point: (-0.71 -0.09 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.978 ( -1.248 -4.590 -7.027) 8.485 2.134 ( -6.184 -7.570 -3.203) 10.286 2.324 ( 3.099 5.549 -0.299) 6.363 2.430 ( 8.631 14.484 3.722) 17.266 2.685 ( -2.188 -7.593 2.281) 8.225 2.820 ( 2.096 0.017 1.443) 2.545 3.053 ( -1.976 1.607 -1.726) 3.077 3.274 ( -0.157 -2.232 10.107) 10.352 3.527 ( -3.395 -3.501 -1.488) 5.098 3.601 ( -0.611 3.220 -7.354) 8.051 3.819 ( 5.998 2.677 3.338) 7.367 3.908 ( 2.220 5.028 11.391) 12.648 4.244 ( -7.644 -2.288 -5.809) 9.870 4.418 ( -0.492 -5.664 2.658) 6.276 4.640 ( -0.808 1.529 -2.180) 2.783 4.936 ( -5.379 -0.614 6.039) 8.110 5.475 ( 13.986 -6.858 -10.666) 18.879 6.124 ( -0.839 -7.845 10.801) 13.376 7.379 ( 0.713 9.806 -8.576) 13.047 7.958 ( -12.450 2.968 1.874) 12.935 8.509 ( 5.179 6.268 -9.399) 12.427 9.005 ( 3.032 6.687 9.466) 11.979 9.356 ( -0.227 -4.604 -5.551) 7.215 9.605 ( 2.164 -8.295 -5.712) 10.302 9.889 ( -2.856 -4.059 5.070) 7.095 10.011 ( 1.871 -2.487 5.532) 6.348 13.553 ( 1.064 2.560 -5.174) 5.870 13.967 ( -5.680 3.639 11.441) 13.282 14.454 ( 8.274 10.770 -10.486) 17.158 14.590 ( -11.413 -11.620 -11.979) 20.218 15.294 ( 6.631 5.149 11.129) 13.941 15.443 ( -6.608 -3.988 16.546) 18.258 16.332 ( 13.319 -9.900 -7.447) 18.190 16.925 ( 2.201 -8.122 1.186) 8.498 17.813 ( -0.548 2.052 -1.483) 2.590 18.022 ( -2.579 0.857 5.109) 5.787 18.277 ( 2.968 3.380 -1.618) 4.780 18.567 ( -0.769 -2.900 -1.035) 3.174 18.647 ( -2.288 3.786 -1.331) 4.619 18.768 ( -2.006 5.235 -5.804) 8.069 18.875 ( -2.163 3.231 3.978) 5.562 19.013 ( -4.573 -0.952 -1.373) 4.868 ======================= Grid point 60 (49/102) ======================= q-point: (-0.71 -0.09 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( -15.559 0.392 6.976) 17.056 2.113 ( 8.495 -1.438 -4.660) 9.795 2.374 ( -0.357 -3.931 0.265) 3.956 2.456 ( -1.022 -5.163 -7.808) 9.416 2.793 ( 3.275 0.839 3.514) 4.876 2.945 ( -1.384 5.098 -1.436) 5.475 3.010 ( 3.924 6.540 -1.698) 7.813 3.282 ( 2.270 0.484 8.121) 8.446 3.380 ( -1.577 -4.044 -0.241) 4.347 3.649 ( 0.151 0.756 -2.958) 3.057 3.916 ( -4.862 -1.334 4.940) 7.059 3.986 ( -0.184 0.686 6.289) 6.329 4.206 ( 7.934 -0.917 0.693) 8.017 4.318 ( -1.140 1.918 -6.052) 6.450 4.739 ( -1.762 6.789 4.469) 8.317 4.854 ( 0.165 0.827 0.738) 1.121 5.515 ( 8.199 -12.060 -9.358) 17.327 6.125 ( 7.896 1.048 10.671) 13.316 7.421 ( -8.724 -0.318 -11.224) 14.219 7.855 ( -6.120 8.954 6.544) 12.667 8.594 ( -4.025 -2.713 -12.428) 13.342 9.049 ( -1.985 0.764 -2.867) 3.570 9.305 ( -3.189 -1.633 13.826) 14.283 9.517 ( 6.746 -4.812 -4.650) 9.502 9.883 ( 6.209 0.642 -1.467) 6.412 10.084 ( 4.688 1.534 5.017) 7.036 13.647 ( 1.130 4.146 -2.528) 4.985 13.865 ( -7.135 -2.586 -1.041) 7.660 14.184 ( -8.828 -2.587 -1.546) 9.328 14.901 ( 10.212 10.412 -7.969) 16.619 14.957 ( -8.940 -9.498 19.076) 23.109 15.766 ( 8.892 7.532 -1.063) 11.702 16.451 ( 13.723 -6.516 -2.374) 15.376 16.779 ( 2.191 -8.950 2.795) 9.629 17.802 ( -2.440 -0.056 -1.460) 2.844 17.984 ( -2.724 1.302 6.428) 7.102 18.359 ( -0.150 -1.592 -5.763) 5.981 18.466 ( -1.926 -0.556 0.471) 2.059 18.631 ( -4.562 2.845 -0.131) 5.378 18.837 ( -1.711 1.733 1.450) 2.834 18.865 ( -3.614 3.143 -2.444) 5.377 19.019 ( 1.489 4.483 -1.686) 5.015 ======================= Grid point 61 (50/102) ======================= q-point: ( 0.29 -0.09 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( -18.550 6.860 7.783) 21.254 1.917 ( -16.851 -4.468 9.704) 19.952 2.456 ( 9.112 -0.765 -8.217) 12.294 2.471 ( 4.098 -0.287 -6.076) 7.335 2.754 ( 6.964 -5.875 -8.678) 12.583 3.074 ( -4.053 -1.860 -0.672) 4.510 3.164 ( 6.148 2.128 6.886) 9.473 3.323 ( 5.732 -1.944 6.687) 9.019 3.419 ( 4.014 4.123 2.406) 6.237 3.654 ( 0.563 -0.576 -1.771) 1.945 3.718 ( -6.222 0.340 6.988) 9.363 3.960 ( -0.335 -3.965 5.538) 6.819 4.328 ( 1.098 1.989 -3.527) 4.196 4.437 ( 0.588 7.700 -4.774) 9.079 4.766 ( -2.257 2.083 -1.394) 3.373 5.017 ( 7.922 3.577 -6.034) 10.582 5.422 ( 6.244 -9.254 -1.932) 11.329 6.375 ( 11.156 2.269 5.019) 12.442 7.166 ( -10.835 -2.317 -6.758) 12.979 7.909 ( -5.823 5.176 4.024) 8.768 8.371 ( -10.494 -1.582 -1.754) 10.756 8.794 ( -8.617 -9.504 8.191) 15.221 9.414 ( 4.925 6.076 -5.307) 9.452 9.628 ( 7.395 0.696 -2.965) 7.997 10.046 ( 7.210 -0.854 -2.868) 7.807 10.227 ( 5.930 1.797 2.624) 6.729 13.637 ( -3.356 -5.444 -10.098) 11.953 13.754 ( 0.357 4.336 -0.890) 4.440 14.143 ( -3.759 8.189 7.981) 12.037 14.543 ( -6.875 -10.756 23.378) 26.636 15.378 ( 8.752 11.621 -10.445) 17.909 15.961 ( 8.904 -4.659 -14.166) 17.369 16.504 ( 5.247 -8.043 -4.731) 10.705 16.780 ( 5.598 1.636 8.774) 10.536 17.736 ( -2.911 -0.509 -1.475) 3.303 17.969 ( -2.557 2.515 6.100) 7.077 18.209 ( -4.448 -4.528 -2.730) 6.909 18.497 ( -0.566 2.824 1.620) 3.304 18.598 ( -3.577 1.899 1.725) 4.402 18.762 ( -3.419 -1.643 4.806) 6.123 18.880 ( -1.395 1.366 -2.637) 3.281 19.169 ( 3.655 3.960 -4.482) 7.009 ======================= Grid point 65 (51/102) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 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| 0.431 ( 0.000 0.000 -21.704) 21.704 0.431 ( 0.000 0.000 -21.704) 21.704 1.004 ( 0.000 0.000 -50.348) 50.348 3.031 ( -0.000 -0.000 2.232) 2.232 3.222 ( 0.000 0.000 -1.021) 1.021 3.453 ( -0.000 -0.000 7.413) 7.413 3.453 ( -0.000 -0.000 7.413) 7.413 3.670 ( -0.000 -0.000 2.192) 2.192 3.758 ( -0.000 -0.000 4.452) 4.452 3.758 ( -0.000 -0.000 4.452) 4.452 3.981 ( -0.000 -0.000 4.483) 4.483 4.190 ( 0.000 0.000 -2.516) 2.516 4.190 ( 0.000 0.000 -2.516) 2.516 4.192 ( -0.000 -0.000 1.789) 1.789 4.228 ( -0.000 -0.000 8.696) 8.696 5.634 ( -0.000 -0.000 6.696) 6.696 5.634 ( -0.000 -0.000 6.696) 6.696 6.674 ( 0.000 0.000 -16.710) 16.710 6.930 ( -0.000 -0.000 9.954) 9.954 7.590 ( 0.000 0.000 -8.793) 8.793 7.590 ( 0.000 0.000 -8.793) 8.793 8.327 ( 0.000 0.000 -5.666) 5.666 9.788 ( -0.000 -0.000 2.592) 2.592 9.788 ( -0.000 -0.000 2.592) 2.592 10.200 ( -0.000 -0.000 6.685) 6.685 10.650 ( -0.000 -0.000 9.963) 9.963 13.743 ( 0.000 0.000 -10.475) 10.475 13.842 ( 0.000 0.000 -2.171) 2.171 13.842 ( 0.000 0.000 -2.171) 2.171 14.632 ( -0.000 -0.000 0.209) 0.209 15.841 ( -0.000 -0.000 6.371) 6.371 16.239 ( -0.000 -0.000 7.843) 7.843 16.239 ( -0.000 -0.000 7.843) 7.843 16.930 ( -0.000 -0.000 7.109) 7.109 17.624 ( 0.000 0.000 -6.212) 6.212 17.883 ( 0.000 0.000 -3.083) 3.083 17.883 ( 0.000 0.000 -3.083) 3.083 18.454 ( 0.000 0.000 -2.145) 2.145 18.595 ( 0.000 0.000 -2.822) 2.822 18.595 ( 0.000 0.000 -2.822) 2.822 18.824 ( -0.000 -0.000 0.163) 0.163 19.894 ( -0.000 -0.000 4.586) 4.586 ======================= Grid point 67 (52/102) ======================= q-point: (-0.10 -0.10 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( 3.385 20.775 -5.776) 21.827 1.439 ( 13.481 14.996 -11.524) 23.226 2.253 ( 18.197 14.497 -14.400) 27.362 2.656 ( -6.198 -10.116 3.825) 12.465 2.933 ( -0.950 -8.491 6.434) 10.695 3.204 ( -8.059 2.696 7.214) 11.147 3.272 ( -2.716 -8.292 2.209) 9.001 3.465 ( 0.572 -5.925 -3.550) 6.931 3.512 ( -5.379 -1.594 -0.987) 5.696 3.514 ( 0.630 -1.987 0.888) 2.266 3.858 ( -1.445 -4.473 -1.671) 4.989 3.977 ( 0.571 -2.790 7.408) 7.937 4.144 ( -4.547 0.882 2.157) 5.109 4.556 ( 1.448 1.925 -7.242) 7.632 4.619 ( -1.003 2.058 5.115) 5.604 5.242 ( -7.834 -6.720 1.916) 10.498 5.627 ( 2.044 0.176 6.589) 6.901 6.641 ( -6.342 -6.531 4.290) 10.064 6.912 ( 5.635 5.210 -2.997) 8.239 7.752 ( -0.044 3.061 -5.261) 6.087 8.031 ( 9.433 7.105 -3.989) 12.465 8.611 ( 8.999 6.364 -7.691) 13.440 9.538 ( -7.635 -2.870 9.231) 12.318 9.887 ( -4.983 -0.638 0.670) 5.068 10.129 ( 2.709 -4.050 3.045) 5.746 10.384 ( -6.065 -6.124 5.374) 10.157 13.624 ( 1.284 -0.994 1.370) 2.125 13.792 ( -1.597 0.473 -4.018) 4.350 14.021 ( -1.798 2.013 2.694) 3.814 14.582 ( 3.996 7.002 -17.683) 19.434 15.461 ( -8.457 -12.034 15.536) 21.394 16.074 ( -1.554 -8.639 -0.464) 8.790 16.677 ( 2.904 1.621 12.898) 13.320 16.927 ( -0.784 4.425 0.893) 4.582 17.689 ( 1.919 2.349 -2.571) 3.976 17.878 ( -1.049 0.232 -7.292) 7.371 18.112 ( 5.140 4.064 1.382) 6.696 18.450 ( -0.621 1.654 -1.373) 2.238 18.510 ( -0.990 -0.770 -4.938) 5.095 18.723 ( 2.662 0.231 -3.914) 4.739 18.831 ( -0.296 -0.297 1.277) 1.345 19.251 ( -6.321 -5.791 2.690) 8.985 ======================= Grid point 68 (53/102) ======================= q-point: (-0.10 -0.10 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 2.151 20.055 -4.611) 20.691 2.007 ( 12.496 13.494 -8.012) 20.060 2.339 ( -0.723 -8.488 3.611) 9.253 2.599 ( -0.414 -4.054 1.632) 4.390 2.695 ( -3.509 -6.568 3.561) 8.254 3.024 ( -5.534 -9.623 -2.288) 11.335 3.194 ( -4.046 5.199 8.788) 10.983 3.309 ( 0.472 -7.097 0.685) 7.146 3.439 ( -0.243 1.390 -2.039) 2.480 3.627 ( 2.033 1.909 -3.461) 4.445 3.794 ( 2.888 2.560 -4.102) 5.632 3.951 ( 5.665 -2.170 2.188) 6.449 4.036 ( -4.297 -2.283 0.470) 4.888 4.538 ( -0.918 -4.566 -2.948) 5.512 4.637 ( -4.187 5.950 -2.517) 7.698 4.937 ( -7.162 -8.194 -0.265) 10.886 5.757 ( 6.028 4.419 5.341) 9.187 6.345 ( -7.930 -7.929 2.477) 11.485 7.164 ( 7.717 6.201 -0.267) 9.904 7.711 ( -5.764 -2.087 -2.160) 6.500 8.386 ( 10.699 7.940 3.059) 13.670 8.916 ( 6.109 2.476 -5.006) 8.277 9.357 ( -4.474 1.742 4.153) 6.348 9.770 ( -3.992 -1.249 -2.219) 4.735 10.080 ( -0.353 -3.702 2.608) 4.542 10.112 ( -5.812 -7.097 1.823) 9.353 13.646 ( 4.043 -2.299 -1.435) 4.867 13.762 ( -4.176 1.547 -6.829) 8.153 14.113 ( 2.135 9.291 14.436) 17.300 14.930 ( 6.192 13.514 -21.417) 26.070 14.977 ( -8.402 -15.648 16.698) 24.378 15.801 ( -4.303 -12.749 -10.575) 17.114 16.766 ( 5.908 -0.375 8.178) 10.096 16.970 ( -4.569 3.761 3.856) 7.063 17.780 ( 2.276 2.053 -3.759) 4.851 17.871 ( -1.234 1.060 -7.045) 7.230 18.306 ( 6.419 2.392 4.134) 8.001 18.457 ( -2.146 1.221 -0.810) 2.598 18.493 ( -0.508 2.162 0.260) 2.236 18.758 ( 1.189 -1.982 0.393) 2.344 18.807 ( -0.611 0.013 -0.474) 0.773 19.013 ( -5.241 -5.671 2.374) 8.079 ======================= Grid point 69 (54/102) ======================= q-point: (-0.10 -0.10 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.027 ( -1.527 -15.674 -3.633) 16.162 2.027 ( 1.527 15.674 -3.633) 16.162 2.489 ( 2.756 -6.685 -0.287) 7.236 2.489 ( -2.756 6.685 -0.287) 7.236 2.643 ( -8.489 -8.420 1.477) 12.048 2.643 ( 8.489 8.420 1.477) 12.048 3.226 ( 3.264 -5.744 4.892) 8.220 3.226 ( -3.264 5.744 4.892) 8.220 3.533 ( -2.432 -4.736 4.669) 7.081 3.533 ( 2.432 4.736 4.669) 7.081 3.911 ( -3.258 -1.548 -3.708) 5.173 3.911 ( 3.258 1.548 -3.708) 5.173 4.287 ( -12.219 -7.831 -9.791) 17.507 4.287 ( 12.219 7.831 -9.791) 17.507 4.703 ( 0.168 -6.255 1.105) 6.354 4.703 ( -0.168 6.255 1.105) 6.354 6.024 ( -6.751 -8.134 3.184) 11.040 6.024 ( 6.751 8.134 3.184) 11.040 7.464 ( -7.974 -6.687 -0.359) 10.413 7.464 ( 7.974 6.687 -0.359) 10.413 8.764 ( -8.600 -8.396 5.654) 13.282 8.764 ( 8.600 8.396 5.654) 13.282 9.566 ( -7.155 -8.445 -6.198) 12.685 9.566 ( 7.155 8.445 -6.198) 12.685 9.997 ( 0.975 -3.061 2.450) 4.040 9.997 ( -0.975 3.061 2.450) 4.040 13.698 ( -3.978 1.103 -4.625) 6.199 13.698 ( 3.978 -1.103 -4.625) 6.199 14.470 ( -7.510 -15.089 17.130) 24.031 14.470 ( 7.510 15.089 17.130) 24.031 15.394 ( -7.268 -15.325 -18.587) 25.163 15.394 ( 7.268 15.325 -18.587) 25.163 16.893 ( -6.535 0.712 6.006) 8.904 16.893 ( 6.535 -0.712 6.006) 8.904 17.850 ( -0.284 -1.506 -5.600) 5.806 17.850 ( 0.284 1.506 -5.600) 5.806 18.413 ( -2.831 0.435 0.499) 2.907 18.413 ( 2.831 -0.435 0.499) 2.907 18.631 ( -2.576 -7.054 6.992) 10.261 18.631 ( 2.576 7.054 6.992) 10.261 18.855 ( -1.557 -2.883 -2.598) 4.182 18.855 ( 1.557 2.883 -2.598) 4.182 ======================= Grid point 74 (55/102) ======================= q-point: (-0.49 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( -7.660 -14.800 -15.487) 22.750 1.982 ( 2.127 -12.239 -12.219) 17.425 2.251 ( 6.113 16.533 6.037) 18.632 2.483 ( 4.471 7.301 9.910) 13.096 2.598 ( -4.041 7.542 5.058) 9.940 3.052 ( -3.406 2.906 -8.726) 9.808 3.212 ( -0.902 -6.063 10.860) 12.470 3.329 ( 0.314 -1.115 4.807) 4.945 3.499 ( 3.904 -1.193 1.079) 4.222 3.644 ( 0.539 2.633 -0.009) 2.688 3.916 ( -4.470 -2.407 1.972) 5.447 4.039 ( 0.342 -2.185 0.963) 2.412 4.253 ( 2.281 -2.036 -5.625) 6.402 4.478 ( 3.969 -4.839 2.536) 6.753 4.617 ( -5.186 -3.172 -4.066) 7.313 4.797 ( 0.043 7.693 2.835) 8.199 5.339 ( 0.074 -2.968 7.013) 7.615 6.403 ( -0.089 -4.852 11.221) 12.225 7.142 ( -0.194 8.033 -11.876) 14.339 8.008 ( 0.171 2.896 -6.416) 7.041 8.560 ( 0.757 -2.448 -6.618) 7.097 8.832 ( -0.760 -0.992 -3.797) 3.998 9.252 ( 1.821 2.475 2.752) 4.125 9.573 ( -3.535 0.038 3.380) 4.891 9.959 ( 3.124 -2.628 4.866) 6.352 10.213 ( -1.301 -4.126 5.930) 7.340 13.476 ( -2.728 5.791 -4.236) 7.676 13.846 ( 6.221 2.705 -3.338) 7.560 14.536 ( -2.934 2.470 4.416) 5.848 14.980 ( 1.354 -0.849 6.002) 6.211 15.245 ( -13.400 -4.861 -5.218) 15.179 15.360 ( 14.619 2.578 2.716) 15.091 16.235 ( -5.517 -5.600 4.635) 9.126 16.878 ( 2.500 -7.044 6.246) 9.741 17.740 ( 0.213 2.675 -3.573) 4.468 18.063 ( -0.471 -0.290 0.054) 0.556 18.186 ( 0.925 1.074 -3.285) 3.578 18.563 ( 0.486 -1.962 0.833) 2.186 18.677 ( -0.532 1.574 -0.394) 1.707 18.837 ( -1.534 0.226 -1.928) 2.474 18.984 ( 0.618 1.360 -8.261) 8.395 19.057 ( 0.517 5.610 6.844) 8.864 ======================= Grid point 75 (56/102) ======================= q-point: (-0.49 -0.11 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( 2.212 -8.392 -17.853) 19.851 1.805 ( 8.491 -14.291 -16.533) 23.445 2.491 ( -10.934 7.337 4.548) 13.930 2.656 ( 4.118 11.700 5.610) 13.613 2.866 ( -0.255 6.928 11.151) 13.130 2.988 ( 0.946 -4.238 -5.126) 6.718 3.109 ( -2.735 2.479 6.879) 7.807 3.345 ( 0.303 0.994 3.871) 4.008 3.528 ( 0.838 0.676 -0.969) 1.449 3.711 ( -8.050 -5.409 2.167) 9.937 3.777 ( 5.845 4.062 1.735) 7.327 3.949 ( -0.651 -4.733 -7.178) 8.623 4.192 ( -1.495 -2.454 -2.845) 4.043 4.325 ( -2.966 -4.458 8.578) 10.112 4.642 ( 7.251 -2.846 -5.241) 9.388 5.015 ( 3.757 7.595 7.815) 11.527 5.255 ( -2.523 -3.566 11.400) 12.208 6.301 ( -0.108 -3.464 17.320) 17.664 7.315 ( -1.684 8.604 -17.696) 19.749 8.071 ( 0.091 2.270 -9.591) 9.856 8.364 ( -4.524 -4.948 -13.189) 14.795 8.888 ( 8.287 -5.529 -11.231) 15.012 9.356 ( -5.315 2.679 4.664) 7.562 9.532 ( 2.805 5.645 11.021) 12.696 9.978 ( -0.336 -4.503 7.124) 8.434 10.082 ( 0.383 -2.689 11.245) 11.568 13.581 ( -1.503 8.202 -3.040) 8.876 14.046 ( 1.379 0.971 -7.822) 8.002 14.369 ( -5.975 1.084 -9.089) 10.931 14.914 ( -9.201 0.436 16.131) 18.576 15.097 ( 6.353 -2.281 -9.726) 11.838 15.758 ( 8.471 6.232 11.340) 15.466 15.981 ( 0.502 -9.385 13.970) 16.837 16.760 ( 3.092 -9.291 6.932) 11.998 17.809 ( -0.126 2.844 -4.890) 5.658 18.047 ( 0.374 -0.920 -1.095) 1.478 18.211 ( 1.475 -1.581 -5.509) 5.918 18.529 ( -1.172 0.019 -1.853) 2.193 18.707 ( -0.340 2.550 -2.324) 3.467 18.798 ( -2.242 0.453 -2.118) 3.117 18.945 ( 0.304 -2.461 -6.000) 6.492 19.215 ( -5.356 10.156 6.710) 13.299 ======================= Grid point 76 (57/102) ======================= q-point: (-0.49 -0.11 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 14.615 0.061 -15.974) 21.651 1.766 ( 13.612 -11.168 -15.965) 23.768 2.407 ( -15.481 10.483 9.189) 20.832 2.643 ( -9.317 -1.768 7.252) 11.939 2.855 ( -5.600 -5.799 -7.963) 11.331 3.032 ( 6.637 5.793 10.984) 14.081 3.166 ( -2.321 0.785 3.150) 3.991 3.366 ( -2.279 2.288 1.442) 3.537 3.427 ( -4.230 -2.586 2.349) 5.486 3.628 ( 2.284 2.049 0.347) 3.088 3.889 ( 2.394 -1.684 -9.435) 9.878 3.989 ( 5.308 1.868 2.429) 6.129 4.204 ( 3.467 -3.794 6.557) 8.332 4.224 ( -0.614 7.030 -2.488) 7.483 4.699 ( 6.669 -7.316 -3.178) 10.397 5.028 ( -8.796 -2.774 11.246) 14.544 5.241 ( 3.934 2.489 8.604) 9.783 6.303 ( 3.567 0.100 17.310) 17.674 7.319 ( -8.384 1.633 -18.133) 20.044 8.066 ( -2.679 0.313 -8.122) 8.558 8.365 ( 5.058 3.999 -13.901) 15.324 8.887 ( 5.451 -7.962 -11.923) 15.338 9.283 ( -5.082 2.921 6.414) 8.689 9.735 ( -5.780 0.611 14.342) 15.475 9.794 ( 5.520 -1.089 4.423) 7.157 10.137 ( 4.281 -0.132 9.297) 10.237 13.706 ( -4.131 4.042 -5.540) 8.006 13.788 ( -8.559 -2.675 -3.995) 9.817 14.571 ( 0.533 9.018 -4.803) 10.231 14.793 ( 3.185 -1.289 0.742) 3.515 15.203 ( 1.757 3.945 -0.676) 4.371 15.557 ( -6.737 -11.241 16.865) 21.359 16.181 ( 11.167 -1.720 5.887) 12.740 16.704 ( 6.700 -3.186 10.312) 12.703 17.806 ( -3.015 0.117 -4.290) 5.245 18.056 ( 1.259 -0.197 -0.829) 1.520 18.192 ( 0.580 -1.536 -6.727) 6.924 18.527 ( -0.195 1.172 -0.408) 1.256 18.719 ( -1.950 0.209 -0.613) 2.054 18.817 ( 0.628 2.526 -4.736) 5.404 18.935 ( 2.231 -0.616 -5.857) 6.298 19.207 ( -10.793 5.433 6.690) 13.812 ======================= Grid point 79 (58/102) ======================= q-point: ( 0.51 -0.11 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( -18.957 2.274 8.835) 21.038 1.973 ( -13.249 9.217 11.481) 19.807 2.207 ( 10.824 -2.825 -11.678) 16.171 2.612 ( 11.617 0.066 -0.633) 11.635 2.734 ( 0.731 1.568 0.839) 1.922 3.009 ( 8.633 0.524 0.148) 8.650 3.153 ( -7.428 -9.129 -7.854) 14.149 3.372 ( 4.397 -2.325 0.778) 5.034 3.478 ( 1.589 5.782 4.181) 7.311 3.599 ( 1.383 -3.917 -4.328) 5.999 3.856 ( -6.878 3.116 8.364) 11.268 3.922 ( 1.926 0.575 5.558) 5.910 4.117 ( -0.990 -8.208 -4.561) 9.442 4.460 ( 0.395 4.358 -5.518) 7.042 4.758 ( -1.051 -1.280 3.629) 3.989 5.065 ( 6.465 -4.754 -5.325) 9.631 5.466 ( -1.162 7.556 -6.315) 9.916 6.427 ( 4.377 -6.282 -4.358) 8.810 7.074 ( -2.490 4.966 4.356) 7.060 7.889 ( -0.318 -4.978 3.357) 6.012 8.244 ( -5.000 3.062 4.726) 7.531 8.942 ( -5.195 5.924 9.021) 11.977 9.300 ( 0.749 -1.015 -5.568) 5.709 9.796 ( 5.436 -2.060 -7.611) 9.577 9.974 ( 0.071 2.027 -3.240) 3.822 10.207 ( 2.844 -5.226 -1.835) 6.226 13.586 ( 3.912 5.214 2.775) 7.085 13.784 ( -4.178 0.734 -6.934) 8.129 14.201 ( -3.174 -9.603 12.875) 16.372 14.807 ( 11.435 -7.856 -15.054) 20.472 15.181 ( -8.938 6.443 15.622) 19.117 15.908 ( 5.561 2.955 -7.396) 9.714 16.448 ( 0.778 6.015 -5.452) 8.155 16.945 ( -2.908 -1.501 -4.735) 5.756 17.784 ( -1.064 3.702 2.031) 4.355 18.046 ( -1.834 -0.498 5.683) 5.992 18.149 ( -1.940 2.908 0.101) 3.498 18.521 ( -2.455 -2.705 -0.280) 3.664 18.588 ( 0.411 -4.307 5.418) 6.934 18.701 ( 4.092 -0.773 -3.046) 5.159 18.868 ( -0.877 0.427 4.514) 4.619 19.048 ( 4.776 -5.341 -5.132) 8.813 ======================= Grid point 80 (59/102) ======================= q-point: ( 0.51 -0.11 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( -10.856 8.231 12.884) 18.751 1.970 ( -10.144 13.918 12.271) 21.147 2.356 ( 6.475 -0.618 -7.062) 9.601 2.630 ( 0.171 -13.526 1.291) 13.588 2.740 ( -0.595 -4.891 -9.235) 10.467 2.966 ( 3.352 1.389 -2.783) 4.572 3.225 ( 6.680 1.451 -0.654) 6.867 3.381 ( 2.534 -2.354 -2.791) 4.444 3.467 ( 0.011 -2.925 0.591) 2.984 3.685 ( 2.531 -4.249 -3.567) 6.098 3.812 ( -4.453 8.238 11.309) 14.683 3.932 ( 2.123 2.466 -2.890) 4.352 4.116 ( 2.899 1.804 1.459) 3.713 4.530 ( -2.659 -0.673 -1.744) 3.250 4.631 ( 0.416 -2.354 -1.258) 2.702 5.042 ( 1.589 -5.825 -1.783) 6.296 5.513 ( -4.897 2.057 -7.977) 9.583 6.425 ( 6.299 -4.464 -4.441) 8.907 7.080 ( -4.953 2.892 3.728) 6.840 7.864 ( 4.396 -0.716 5.707) 7.240 8.258 ( -3.054 5.727 3.114) 7.199 8.964 ( -4.329 5.020 6.824) 9.513 9.306 ( 1.404 0.520 -0.780) 1.688 9.679 ( -3.560 -6.449 -8.251) 11.061 10.087 ( 2.425 -1.209 -3.034) 4.068 10.185 ( 4.942 -1.950 -3.967) 6.630 13.576 ( -6.050 -0.180 -5.354) 8.080 13.866 ( 0.702 -1.954 7.464) 7.748 14.040 ( 5.970 1.144 8.225) 10.228 14.920 ( 14.732 -8.132 -19.111) 25.464 15.114 ( -11.396 7.561 19.916) 24.160 15.956 ( -1.126 -4.410 -7.385) 8.675 16.483 ( -6.246 3.378 -13.456) 15.215 16.903 ( 1.013 -0.010 1.546) 1.848 17.775 ( -4.096 0.930 2.301) 4.789 18.052 ( 0.893 1.395 7.026) 7.218 18.159 ( -2.646 2.426 -0.178) 3.595 18.473 ( 1.070 0.303 1.707) 2.037 18.565 ( 2.901 -1.440 2.965) 4.391 18.756 ( 3.250 -1.088 -4.323) 5.517 18.862 ( -0.677 0.551 5.252) 5.324 19.055 ( 5.528 -4.548 -4.607) 8.513 ======================= Grid point 82 (60/102) ======================= q-point: ( 0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 16.704 20.207 0.000) 26.217 0.916 ( 0.209 22.545 0.000) 22.546 1.537 ( -7.464 34.264 0.000) 35.067 2.878 ( -0.679 -9.069 -0.000) 9.094 3.091 ( -0.847 -1.095 -0.000) 1.384 3.333 ( -1.055 -9.948 -0.000) 10.004 3.374 ( 3.372 -10.285 -0.000) 10.824 3.514 ( 2.412 -2.671 -0.000) 3.599 3.660 ( -9.263 -4.074 0.000) 10.120 3.732 ( 2.610 -8.871 -0.000) 9.247 3.753 ( -8.194 -2.181 0.000) 8.479 3.950 ( 5.801 -7.357 -0.000) 9.369 4.348 ( 2.294 4.226 0.000) 4.809 4.425 ( 0.194 3.511 0.000) 3.517 4.689 ( 1.037 7.657 0.000) 7.727 5.553 ( -5.741 -7.000 -0.000) 9.053 5.570 ( 5.400 -7.728 -0.000) 9.428 6.743 ( -0.181 9.762 0.000) 9.764 6.833 ( -0.076 -9.036 -0.000) 9.037 7.644 ( 2.420 6.604 0.000) 7.033 7.761 ( -2.234 11.556 0.000) 11.770 8.346 ( -1.376 3.693 0.000) 3.941 9.798 ( 6.276 -1.104 -0.000) 6.372 9.970 ( -0.069 -6.587 -0.000) 6.587 10.154 ( -4.915 -1.733 0.000) 5.211 10.592 ( -0.192 -7.552 -0.000) 7.555 13.670 ( 0.457 1.514 0.000) 1.581 13.775 ( -1.640 -1.346 0.000) 2.122 13.924 ( 2.735 5.016 0.000) 5.713 14.399 ( 1.156 -8.961 -0.000) 9.035 15.818 ( -0.362 -4.253 -0.000) 4.268 16.250 ( -8.811 -4.465 0.000) 9.878 16.796 ( 6.636 2.753 -0.000) 7.185 16.848 ( -0.516 -7.185 -0.000) 7.203 17.624 ( 0.212 2.864 0.000) 2.872 17.884 ( 3.312 1.838 -0.000) 3.788 17.921 ( -3.129 3.437 0.000) 4.648 18.453 ( 0.031 2.412 0.000) 2.412 18.467 ( 1.950 1.659 -0.000) 2.561 18.585 ( -2.374 0.954 0.000) 2.559 18.849 ( -0.086 1.165 0.000) 1.168 19.413 ( 0.891 -3.203 -0.000) 3.325 ======================= Grid point 83 (61/102) ======================= q-point: ( 0.12 -0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 7.760 21.149 0.000) 22.528 1.509 ( 8.868 19.624 0.000) 21.535 2.174 ( 8.488 26.316 0.000) 27.651 2.590 ( -5.402 -12.713 -0.000) 13.813 2.905 ( -6.614 -11.122 -0.000) 12.940 3.073 ( -0.277 -13.754 -0.000) 13.756 3.201 ( 1.025 -8.730 -0.000) 8.790 3.379 ( -1.985 -8.891 -0.000) 9.110 3.465 ( -2.775 3.889 0.000) 4.778 3.653 ( -3.128 2.202 0.000) 3.825 3.710 ( 2.998 -3.442 -0.000) 4.564 3.884 ( 1.314 -7.401 -0.000) 7.517 4.426 ( -7.624 4.431 0.000) 8.818 4.444 ( 2.026 0.395 -0.000) 2.064 4.816 ( -1.496 4.368 0.000) 4.617 5.208 ( -8.282 -11.294 -0.000) 14.005 5.555 ( 7.171 -5.208 -0.000) 8.862 6.582 ( -2.769 -12.245 -0.000) 12.554 6.972 ( 1.754 10.598 0.000) 10.742 7.862 ( -0.712 8.920 0.000) 8.948 8.010 ( 4.911 11.873 0.000) 12.849 8.478 ( 5.484 5.118 -0.000) 7.501 9.800 ( -1.102 -7.844 -0.000) 7.921 9.860 ( -3.997 0.962 0.000) 4.111 10.000 ( 0.641 -5.519 -0.000) 5.556 10.365 ( -3.841 -10.451 -0.000) 11.134 13.683 ( -1.416 0.454 0.000) 1.488 13.717 ( -2.105 0.110 0.000) 2.108 14.203 ( 9.152 10.703 0.000) 14.082 14.311 ( 3.702 -2.661 -0.000) 4.559 15.624 ( -7.833 -7.693 0.000) 10.979 15.891 ( -10.093 -11.223 -0.000) 15.093 16.682 ( 2.540 -9.278 -0.000) 9.619 16.976 ( 5.446 1.509 -0.000) 5.651 17.702 ( 0.709 3.544 0.000) 3.614 17.896 ( -3.999 3.949 0.000) 5.620 18.072 ( 6.532 3.249 -0.000) 7.296 18.511 ( -0.393 4.052 0.000) 4.071 18.526 ( -1.610 4.111 0.000) 4.415 18.603 ( 2.767 -0.589 -0.000) 2.829 18.864 ( -0.935 1.032 0.000) 1.393 19.301 ( -4.377 -4.351 0.000) 6.171 ======================= Grid point 84 (62/102) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.981 ( 1.125 18.083 0.000) 18.118 2.030 ( 7.982 15.991 0.000) 17.872 2.212 ( -4.919 -9.886 -0.000) 11.042 2.545 ( -2.786 -11.194 -0.000) 11.536 2.633 ( -2.291 -2.676 -0.000) 3.523 2.952 ( 8.064 3.943 -0.000) 8.977 3.106 ( 3.270 -5.778 -0.000) 6.639 3.172 ( 0.213 -7.771 -0.000) 7.774 3.595 ( 1.766 8.541 0.000) 8.722 3.614 ( -3.316 -0.021 0.000) 3.316 3.715 ( 1.674 -0.719 -0.000) 1.822 3.769 ( 2.460 -4.516 -0.000) 5.142 4.298 ( -12.442 3.303 0.000) 12.873 4.427 ( -0.665 -3.625 -0.000) 3.686 4.820 ( -4.184 2.865 0.000) 5.071 4.835 ( -4.745 -10.721 -0.000) 11.724 5.677 ( 11.172 -1.152 -0.000) 11.232 6.257 ( -2.909 -13.496 -0.000) 13.806 7.231 ( 2.354 10.943 0.000) 11.194 7.879 ( -10.211 3.369 0.000) 10.752 8.421 ( 10.011 12.208 0.000) 15.788 8.736 ( 8.116 4.567 -0.000) 9.313 9.645 ( -0.369 -7.153 -0.000) 7.163 9.673 ( -10.232 -0.319 0.000) 10.237 9.975 ( 4.033 -5.035 -0.000) 6.451 10.060 ( -3.619 -9.480 -0.000) 10.147 13.652 ( -1.228 -0.006 0.000) 1.228 13.700 ( -1.830 1.983 0.000) 2.699 14.458 ( 6.833 6.115 -0.000) 9.170 14.701 ( 12.964 14.105 0.000) 19.158 15.201 ( -14.053 -9.482 0.000) 16.953 15.418 ( -9.651 -15.245 -0.000) 18.043 16.622 ( 9.048 -8.319 -0.000) 12.291 17.040 ( 2.323 -3.314 -0.000) 4.047 17.780 ( -0.006 3.200 0.000) 3.200 17.895 ( -3.949 3.280 0.000) 5.134 18.243 ( 4.989 1.663 -0.000) 5.259 18.554 ( -3.158 3.091 0.000) 4.419 18.634 ( 1.293 7.751 0.000) 7.858 18.655 ( 2.979 -0.419 -0.000) 3.008 18.846 ( -2.043 0.245 0.000) 2.058 19.082 ( -7.824 -4.161 0.000) 8.862 ======================= Grid point 85 (63/102) ======================= q-point: ( 0.12 -0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.794 ( -9.430 -10.448 -0.000) 14.075 2.223 ( -2.797 0.876 0.000) 2.931 2.434 ( 6.733 -3.324 -0.000) 7.509 2.464 ( -3.672 3.018 0.000) 4.753 2.588 ( 10.814 12.752 0.000) 16.720 2.906 ( -9.455 1.389 0.000) 9.556 3.091 ( 4.114 -3.159 -0.000) 5.187 3.202 ( 6.560 -4.174 -0.000) 7.775 3.531 ( -1.707 -6.011 -0.000) 6.248 3.716 ( -1.786 -0.366 0.000) 1.823 3.826 ( 3.275 6.182 0.000) 6.996 3.837 ( 2.594 0.314 -0.000) 2.613 4.179 ( -0.020 4.221 0.000) 4.221 4.315 ( -4.058 0.375 0.000) 4.076 4.626 ( -2.412 -2.959 -0.000) 3.818 4.812 ( -1.044 2.804 0.000) 2.992 5.940 ( 13.395 1.914 -0.000) 13.531 5.944 ( -1.432 -12.708 -0.000) 12.788 7.505 ( 2.596 10.626 0.000) 10.939 7.625 ( -14.305 -1.924 0.000) 14.434 8.835 ( -3.778 -2.562 0.000) 4.565 8.866 ( 9.142 11.795 0.000) 14.923 9.361 ( -6.763 -13.372 -0.000) 14.985 9.575 ( 0.816 1.745 0.000) 1.927 9.958 ( 3.234 -1.904 -0.000) 3.753 9.983 ( 4.607 -0.133 -0.000) 4.609 13.651 ( -0.503 1.666 0.000) 1.741 13.711 ( -2.119 2.824 0.000) 3.531 14.624 ( -9.460 -14.112 -0.000) 16.989 14.808 ( 9.457 11.485 0.000) 14.878 14.902 ( -9.160 -16.469 -0.000) 18.845 15.369 ( 9.071 20.419 0.000) 22.344 16.677 ( 11.787 -8.208 -0.000) 14.363 16.949 ( 0.334 -7.421 -0.000) 7.429 17.822 ( -1.402 2.304 0.000) 2.697 17.852 ( -4.090 0.543 0.000) 4.126 18.357 ( 2.719 2.264 -0.000) 3.538 18.535 ( -2.632 0.986 0.000) 2.810 18.635 ( -3.143 -3.677 -0.000) 4.837 18.787 ( -1.750 0.036 0.000) 1.750 18.867 ( 2.494 8.354 0.000) 8.719 18.892 ( -5.007 0.817 0.000) 5.073 ======================= Grid point 87 (64/102) ======================= q-point: ( 0.12 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( -12.790 -6.873 0.000) 14.520 1.942 ( -12.988 -8.641 0.000) 15.600 2.502 ( -0.500 3.373 0.000) 3.409 2.575 ( 4.911 -0.555 -0.000) 4.942 2.926 ( 0.367 8.301 0.000) 8.310 2.981 ( 11.922 2.018 -0.000) 12.091 3.146 ( 2.849 2.039 -0.000) 3.504 3.254 ( 4.185 -5.829 -0.000) 7.176 3.341 ( -0.152 -2.454 -0.000) 2.458 3.592 ( -3.914 -1.751 0.000) 4.288 3.810 ( -1.091 -1.438 -0.000) 1.805 3.913 ( 0.805 -0.507 -0.000) 0.951 4.354 ( -5.084 9.747 0.000) 10.994 4.359 ( 7.822 -2.310 -0.000) 8.156 4.622 ( -1.918 7.214 0.000) 7.465 4.945 ( 6.772 5.250 -0.000) 8.569 5.700 ( 1.076 -10.749 -0.000) 10.803 6.269 ( 13.500 3.131 -0.000) 13.859 7.293 ( -13.042 -2.722 0.000) 13.324 7.714 ( -0.646 6.669 0.000) 6.700 8.540 ( -13.385 -6.252 0.000) 14.773 8.899 ( -9.347 -11.012 -0.000) 14.444 9.285 ( 8.614 8.306 -0.000) 11.967 9.667 ( 5.703 -0.686 -0.000) 5.744 10.109 ( 5.876 2.188 0.000) 6.270 10.109 ( 7.321 3.385 0.000) 8.066 13.694 ( -0.494 3.406 0.000) 3.442 13.721 ( -2.672 2.611 0.000) 3.736 14.251 ( -2.098 -9.054 -0.000) 9.294 14.411 ( -8.282 -13.699 -0.000) 16.008 15.263 ( 10.392 12.211 0.000) 16.035 15.916 ( 6.055 17.062 0.000) 18.104 16.728 ( 9.727 -8.882 -0.000) 13.173 16.800 ( 1.770 -8.181 -0.000) 8.370 17.768 ( -3.646 -0.642 0.000) 3.702 17.826 ( -2.373 2.328 0.000) 3.325 18.386 ( -5.088 -7.908 -0.000) 9.404 18.436 ( 0.372 2.030 0.000) 2.064 18.529 ( -4.475 3.033 0.000) 5.406 18.735 ( -1.609 -1.062 0.000) 1.928 18.876 ( -1.539 1.923 0.000) 2.463 19.096 ( 3.460 7.203 0.000) 7.991 ======================= Grid point 88 (65/102) ======================= q-point: ( 0.12 -0.12 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( -17.273 1.450 0.000) 17.334 1.432 ( -19.978 -6.974 0.000) 21.160 2.310 ( -21.408 -8.945 0.000) 23.202 2.656 ( 8.701 2.819 -0.000) 9.147 3.098 ( 1.853 0.727 -0.000) 1.991 3.157 ( 4.518 -1.018 -0.000) 4.631 3.170 ( 11.697 -4.324 -0.000) 12.471 3.328 ( 7.138 4.781 -0.000) 8.591 3.495 ( 5.541 5.411 -0.000) 7.744 3.682 ( 5.895 6.084 0.000) 8.472 3.754 ( 3.021 -6.347 -0.000) 7.029 3.870 ( 0.283 -4.547 -0.000) 4.556 4.381 ( -0.171 -0.986 -0.000) 1.001 4.425 ( -4.949 7.161 0.000) 8.705 4.733 ( -2.220 4.910 0.000) 5.388 5.252 ( 9.054 7.557 -0.000) 11.794 5.567 ( 4.835 -8.057 -0.000) 9.396 6.590 ( 12.000 2.553 -0.000) 12.268 6.993 ( -11.477 -2.496 0.000) 11.745 7.733 ( -5.425 2.203 0.000) 5.856 8.121 ( -14.666 -5.850 0.000) 15.790 8.540 ( -6.399 -7.593 -0.000) 9.930 9.590 ( 4.913 7.819 0.000) 9.235 9.806 ( 7.643 0.927 -0.000) 7.699 10.183 ( 2.416 -1.337 -0.000) 2.762 10.384 ( 9.591 3.195 -0.000) 10.110 13.698 ( -2.682 0.877 0.000) 2.822 13.756 ( -0.248 2.824 0.000) 2.835 14.056 ( -6.012 -6.189 -0.000) 8.628 14.209 ( 6.681 -0.722 -0.000) 6.720 15.649 ( 7.257 6.712 -0.000) 9.885 16.253 ( 4.436 3.968 -0.000) 5.952 16.724 ( 3.014 -2.375 -0.000) 3.838 16.743 ( 6.106 -4.392 -0.000) 7.521 17.688 ( -3.225 -0.364 0.000) 3.245 17.839 ( -2.110 3.699 0.000) 4.259 18.124 ( -5.475 -6.626 -0.000) 8.595 18.456 ( -1.560 1.740 0.000) 2.337 18.499 ( -3.156 1.264 0.000) 3.400 18.673 ( -1.174 -2.612 -0.000) 2.864 18.873 ( -1.452 0.625 0.000) 1.581 19.286 ( 3.622 4.423 0.000) 5.717 ======================= Grid point 91 (66/102) ======================= q-point: (-0.26 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( -5.161 -8.840 -19.211) 21.768 1.014 ( 3.684 -14.281 -18.404) 23.584 2.082 ( 0.310 -10.837 -41.802) 43.185 2.910 ( 0.520 5.863 4.420) 7.361 3.034 ( 0.692 12.531 5.790) 13.822 3.259 ( -2.567 -1.503 12.597) 12.944 3.319 ( 2.030 -1.909 8.322) 8.777 3.563 ( -3.639 7.500 2.998) 8.859 3.585 ( 1.587 5.446 4.683) 7.356 3.720 ( 2.262 -1.966 6.097) 6.794 3.773 ( 0.130 5.074 -0.652) 5.117 3.995 ( 0.483 -0.403 4.479) 4.523 4.159 ( -2.478 -2.571 3.681) 5.128 4.302 ( 3.659 -5.356 1.646) 6.693 4.406 ( -2.252 -9.293 0.817) 9.597 5.403 ( -0.922 5.116 12.260) 13.317 5.451 ( 0.839 0.230 9.967) 10.005 6.634 ( 0.012 0.736 17.290) 17.306 7.068 ( 0.005 3.901 -22.943) 23.272 7.833 ( -0.215 -1.137 -12.617) 12.670 7.912 ( 0.129 -8.264 -15.247) 17.343 8.504 ( 0.181 -1.981 -10.056) 10.251 9.668 ( 1.977 4.328 7.138) 8.578 9.730 ( -3.013 -0.942 5.399) 6.254 10.045 ( 1.116 -1.788 9.210) 9.448 10.362 ( -0.170 1.384 15.651) 15.713 13.759 ( -1.890 9.067 -4.381) 10.245 13.888 ( 3.653 1.944 -3.947) 5.719 14.178 ( -2.486 -9.873 -16.135) 19.078 14.611 ( 0.584 1.444 -2.575) 3.010 15.601 ( 0.013 5.150 12.723) 13.726 15.983 ( 1.526 3.800 16.259) 16.767 16.133 ( -1.467 -8.304 12.835) 15.357 16.762 ( 0.076 -3.157 10.136) 10.616 17.749 ( -0.121 2.810 -7.853) 8.342 17.973 ( 0.462 -1.658 -3.401) 3.811 18.004 ( -0.288 -3.479 -5.428) 6.454 18.499 ( -0.130 0.715 -3.292) 3.371 18.671 ( -0.815 0.538 -4.890) 4.987 18.712 ( 0.921 -2.727 -5.786) 6.462 18.823 ( -0.080 -0.317 -0.058) 0.332 19.634 ( 0.016 11.198 5.322) 12.399 ======================= Grid point 95 (67/102) ======================= q-point: (-0.26 -0.14 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.855 ( 6.228 13.367 -10.091) 17.869 2.287 ( 5.725 -3.718 0.384) 6.837 2.297 ( -15.737 1.317 8.733) 18.046 2.472 ( 9.953 7.903 -5.592) 13.885 2.614 ( 1.344 -8.779 3.053) 9.392 2.911 ( -2.394 3.672 8.252) 9.344 2.994 ( -8.758 -10.229 -7.910) 15.617 3.249 ( 4.026 -7.406 5.930) 10.306 3.455 ( -1.004 1.796 -1.982) 2.857 3.564 ( -1.542 -2.740 1.989) 3.720 3.943 ( 1.855 -0.309 -1.153) 2.206 3.971 ( -0.568 -1.134 -0.209) 1.285 4.306 ( 9.114 10.275 -5.661) 14.856 4.496 ( -10.085 4.182 -1.608) 11.035 4.626 ( 4.424 -2.898 -0.374) 5.302 4.829 ( -2.807 -8.438 -1.099) 8.960 5.725 ( -0.824 11.749 4.256) 12.523 6.178 ( -1.907 -9.663 0.207) 9.851 7.288 ( 2.440 8.181 1.547) 8.676 7.679 ( -0.093 -10.387 -2.405) 10.662 8.477 ( 2.808 8.314 3.892) 9.600 8.867 ( -1.553 -9.304 1.902) 9.622 9.539 ( 6.976 8.661 -7.365) 13.339 9.665 ( -5.323 5.105 3.046) 7.979 9.944 ( -5.065 -3.353 -0.638) 6.108 10.057 ( 1.311 -6.449 2.060) 6.896 13.756 ( -2.724 4.805 -0.184) 5.526 13.808 ( 0.529 4.068 -3.045) 5.109 14.041 ( 7.879 -1.421 -3.154) 8.605 14.457 ( -6.335 -15.235 15.234) 22.457 15.490 ( 5.521 11.420 -15.601) 20.107 15.836 ( -5.211 -4.010 -1.970) 6.864 16.648 ( -2.258 6.533 8.678) 11.094 16.839 ( 0.264 -2.776 -0.132) 2.791 17.883 ( -0.622 4.862 -3.575) 6.067 18.044 ( 1.769 -2.503 -6.610) 7.286 18.281 ( 1.188 4.429 5.509) 7.168 18.431 ( -0.004 -2.450 0.033) 2.450 18.512 ( 1.758 -1.751 -0.945) 2.656 18.630 ( -1.731 -5.350 5.648) 7.970 18.874 ( 0.459 -0.059 -2.765) 2.803 18.926 ( -0.434 -2.658 1.546) 3.105 ======================= Grid point 96 (68/102) ======================= q-point: (-0.26 -0.14 -0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.021 ( -7.995 1.703 2.955) 8.692 2.157 ( -0.807 -13.259 -3.679) 13.784 2.254 ( 0.056 11.736 0.486) 11.747 2.517 ( -8.232 -8.375 -7.788) 14.091 2.598 ( 7.334 0.573 6.909) 10.092 2.844 ( 0.970 8.219 -0.173) 8.277 3.102 ( 7.777 5.711 0.244) 9.652 3.201 ( 5.999 -6.647 5.050) 10.280 3.495 ( 0.250 3.139 2.509) 4.026 3.521 ( 0.267 -0.626 -2.530) 2.620 3.919 ( -1.629 -0.433 -2.185) 2.760 4.000 ( 3.809 0.423 1.369) 4.069 4.228 ( -13.281 -7.396 -10.903) 18.707 4.537 ( -2.262 -1.814 -0.095) 2.901 4.649 ( 1.368 9.236 2.390) 9.637 4.838 ( 10.736 -1.388 -0.912) 10.864 5.708 ( -12.975 0.699 2.942) 13.322 6.182 ( 9.639 1.966 0.519) 9.851 7.277 ( -8.479 -2.320 0.367) 8.798 7.699 ( 11.508 -0.019 -0.328) 11.512 8.457 ( -9.173 -2.503 1.959) 9.708 8.884 ( 9.906 0.946 3.163) 10.442 9.502 ( -10.069 -4.841 -6.964) 13.165 9.716 ( -3.330 5.364 4.620) 7.823 9.952 ( 3.564 1.919 -1.005) 4.171 10.029 ( 5.380 -0.055 0.304) 5.388 13.655 ( -7.905 2.677 -4.936) 9.696 13.934 ( 1.813 -4.935 1.639) 5.507 14.124 ( 2.703 -7.222 2.440) 8.088 14.350 ( 11.091 10.167 9.831) 17.973 15.545 ( -8.943 -7.418 -10.515) 15.671 15.790 ( 2.670 6.644 -7.266) 10.201 16.574 ( -10.007 2.709 3.375) 10.903 16.903 ( 5.312 -0.306 5.394) 7.577 17.882 ( -4.570 0.660 -3.741) 5.942 18.055 ( 2.916 -1.997 -5.239) 6.320 18.263 ( -4.648 -0.935 2.760) 5.486 18.477 ( 5.311 -1.521 4.159) 6.915 18.531 ( 1.409 -1.134 0.899) 2.020 18.576 ( 2.579 2.704 1.561) 4.049 18.882 ( 0.351 -0.458 -2.603) 2.666 18.919 ( 2.525 0.317 1.490) 2.949 ======================= Grid point 99 (69/102) ======================= q-point: ( 0.35 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( 12.699 19.098 6.050) 23.719 1.880 ( 1.038 18.967 8.280) 20.721 2.377 ( -5.692 -10.880 -10.020) 15.849 2.499 ( 1.273 -2.864 -5.529) 6.356 2.653 ( -2.851 -9.308 -3.129) 10.225 2.978 ( -5.603 7.004 -3.248) 9.540 3.142 ( -3.960 -10.024 12.811) 16.742 3.305 ( 0.618 -5.154 4.514) 6.879 3.521 ( 4.644 -2.713 1.490) 5.581 3.633 ( -1.061 0.928 -2.179) 2.595 3.755 ( 1.951 4.376 7.878) 9.221 3.858 ( -5.395 0.207 4.089) 6.772 4.380 ( 2.922 -1.863 -1.130) 3.644 4.575 ( 4.461 1.651 -2.557) 5.400 4.739 ( -4.851 0.485 -7.743) 9.150 5.087 ( 3.363 -9.681 -14.819) 18.017 5.285 ( -3.195 -6.654 7.365) 10.427 6.396 ( -0.149 -11.805 6.009) 13.247 7.137 ( -0.636 11.236 -7.079) 13.296 7.984 ( 2.554 7.395 -1.184) 7.913 8.370 ( -0.363 12.276 7.108) 14.190 8.646 ( -3.307 7.372 6.948) 10.657 9.481 ( 1.046 -7.837 -10.300) 12.984 9.703 ( 5.527 -5.993 -2.961) 8.674 9.997 ( -3.591 -5.473 -0.779) 6.592 10.234 ( -1.137 -7.451 3.157) 8.171 13.548 ( -3.060 1.446 -9.835) 10.401 13.858 ( 5.509 2.801 -2.408) 6.632 14.285 ( -1.010 0.366 12.654) 12.699 14.422 ( 5.327 9.707 18.105) 21.223 15.508 ( -2.197 -6.087 -7.213) 9.690 15.822 ( -4.922 -11.340 -13.802) 18.528 16.357 ( -5.376 -8.047 -4.610) 10.720 16.870 ( 5.917 -4.771 6.719) 10.145 17.738 ( 0.559 3.378 -2.316) 4.134 18.021 ( 2.240 1.896 2.468) 3.834 18.137 ( -2.269 4.828 1.230) 5.475 18.555 ( 2.696 -0.244 2.087) 3.418 18.619 ( 0.251 3.285 1.457) 3.602 18.720 ( -2.326 5.684 4.634) 7.694 18.891 ( -0.235 1.531 -1.757) 2.342 19.211 ( -0.011 -4.098 -4.956) 6.431 ======================= Grid point 100 (70/102) ======================= q-point: (-0.65 -0.15 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.001 ( -3.061 -10.567 -15.401) 18.926 2.196 ( 6.690 6.105 0.646) 9.080 2.313 ( 2.967 14.896 1.775) 15.292 2.346 ( -9.835 -1.692 1.642) 10.114 2.584 ( 10.741 -1.947 -6.856) 12.891 2.843 ( -3.809 -8.911 17.997) 20.441 3.079 ( -1.663 6.378 0.499) 6.611 3.269 ( 0.639 -0.142 4.874) 4.918 3.561 ( 0.370 -0.444 -2.559) 2.623 3.667 ( -1.241 1.686 -0.741) 2.221 3.729 ( -1.275 -0.829 3.224) 3.565 3.885 ( 0.508 5.454 11.025) 12.311 4.339 ( 0.656 -5.956 0.012) 5.992 4.503 ( -9.202 -6.868 -10.187) 15.350 4.657 ( -1.121 4.118 -2.185) 4.794 5.004 ( 0.304 -2.740 0.398) 2.786 5.213 ( 9.752 -7.408 -2.922) 12.590 6.138 ( -0.511 -11.585 13.098) 17.493 7.378 ( -0.496 12.904 -10.518) 16.655 8.137 ( -3.469 5.423 -4.894) 8.087 8.490 ( -4.611 7.069 -1.248) 8.531 8.873 ( 7.896 8.614 10.028) 15.398 9.364 ( 1.083 -5.227 -8.212) 9.795 9.583 ( -0.506 -9.823 -7.788) 12.546 9.906 ( 1.930 -2.389 5.977) 6.720 10.021 ( -3.063 -8.143 7.761) 11.658 13.559 ( -1.781 4.499 -8.427) 9.717 14.043 ( 0.192 5.375 5.221) 7.495 14.319 ( 2.960 6.732 1.406) 7.487 14.718 ( 1.704 -0.482 4.657) 4.983 15.236 ( -5.246 0.301 -2.791) 5.950 15.589 ( -4.058 -7.132 6.880) 10.708 16.114 ( 5.659 -12.610 -5.178) 14.760 16.846 ( 5.535 -9.662 4.775) 12.116 17.820 ( -0.016 3.543 -2.889) 4.572 18.059 ( -0.932 0.502 0.954) 1.425 18.228 ( 1.536 4.261 0.195) 4.533 18.568 ( 0.595 -1.664 -0.059) 1.768 18.675 ( -0.780 3.800 -1.557) 4.180 18.815 ( -2.320 5.292 -0.370) 5.790 18.917 ( -1.735 4.093 3.398) 5.595 19.101 ( -3.553 -2.404 -4.320) 6.089 ======================= Grid point 101 (71/102) ======================= q-point: (-0.65 -0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( 8.299 -2.676 -13.868) 16.382 2.083 ( -15.955 3.709 4.878) 17.091 2.266 ( 8.269 -8.348 -9.136) 14.884 2.549 ( -5.147 -5.576 8.258) 11.215 2.686 ( 6.597 9.118 6.796) 13.147 2.918 ( 4.677 5.941 2.489) 7.961 3.068 ( -7.119 1.012 -3.130) 7.842 3.263 ( -0.855 1.628 7.520) 7.742 3.451 ( -4.913 -3.671 -0.636) 6.166 3.640 ( 0.579 0.715 -3.954) 4.059 3.884 ( 6.239 3.227 2.833) 7.574 4.003 ( 0.821 3.320 9.883) 10.458 4.169 ( -5.595 -4.878 -6.128) 9.625 4.290 ( 3.192 -3.318 -3.074) 5.536 4.750 ( -0.251 6.485 2.012) 6.794 4.915 ( -4.328 -1.590 5.615) 7.266 5.298 ( 12.716 -10.152 -11.172) 19.737 5.993 ( 5.135 -5.068 17.739) 19.151 7.566 ( -5.545 7.947 -14.659) 17.572 8.031 ( -10.653 4.670 3.833) 12.247 8.606 ( 1.776 3.263 -14.960) 15.415 9.099 ( -1.643 0.722 -0.255) 1.812 9.305 ( 3.388 1.584 8.624) 9.400 9.430 ( 1.533 -8.508 -4.015) 9.532 9.806 ( 0.807 -3.997 3.376) 5.294 9.980 ( 5.570 -1.123 7.881) 9.716 13.647 ( -1.225 6.751 -5.982) 9.103 14.020 ( -7.792 0.303 3.051) 8.374 14.405 ( -12.699 -4.974 -1.853) 13.764 14.678 ( 11.234 10.841 -7.814) 17.458 15.149 ( -8.343 -9.806 16.828) 21.188 15.591 ( 6.901 7.681 1.777) 10.477 16.137 ( 16.613 -7.897 -1.802) 18.482 16.714 ( 4.403 -12.321 5.170) 14.069 17.855 ( -2.594 1.991 -3.236) 4.601 18.029 ( -1.744 0.260 3.655) 4.058 18.336 ( 1.943 1.611 -3.971) 4.706 18.510 ( -1.988 -1.817 0.110) 2.695 18.713 ( -3.247 2.506 -2.045) 4.583 18.852 ( -0.500 2.955 -4.143) 5.113 18.977 ( -5.677 5.986 3.694) 9.039 19.009 ( -1.020 0.588 -1.282) 1.741 ======================= Grid point 102 (72/102) ======================= q-point: (-0.65 -0.15 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.853 ( -18.185 8.319 5.417) 20.719 2.121 ( 3.512 2.126 2.908) 5.031 2.302 ( 7.932 -2.783 -8.450) 11.919 2.335 ( -0.579 -5.700 -10.463) 11.929 2.719 ( -4.039 -6.367 0.103) 7.540 2.996 ( 9.389 -0.994 9.648) 13.499 3.122 ( -0.610 2.425 1.392) 2.862 3.302 ( -2.806 -0.969 3.022) 4.237 3.360 ( 1.535 4.626 0.827) 4.943 3.648 ( 0.014 -0.422 -0.207) 0.470 3.868 ( -7.058 -1.946 7.851) 10.735 3.965 ( -0.462 -2.998 5.333) 6.135 4.222 ( 7.822 2.686 0.743) 8.304 4.436 ( 1.523 8.098 -10.508) 13.353 4.813 ( -2.673 0.663 -0.478) 2.796 4.886 ( 4.795 1.199 -3.578) 6.102 5.279 ( 7.765 -10.058 -1.759) 12.828 6.141 ( 11.692 0.473 12.968) 17.467 7.408 ( -12.946 -0.767 -12.261) 17.847 8.029 ( -5.954 7.265 2.655) 9.761 8.558 ( -7.607 0.065 -7.727) 10.844 8.950 ( -6.245 -8.257 4.151) 11.154 9.332 ( 2.985 0.480 -2.658) 4.025 9.483 ( 6.409 3.037 1.621) 7.275 9.886 ( 8.173 -0.492 -1.060) 8.256 10.101 ( 6.726 0.017 6.445) 9.315 13.748 ( -7.432 -5.841 -11.002) 14.505 13.767 ( -2.025 6.300 -4.011) 7.738 14.248 ( -6.791 6.656 11.086) 14.605 14.707 ( -8.504 -10.038 23.373) 26.821 15.192 ( 9.190 13.358 -8.894) 18.493 15.766 ( 10.062 -7.513 -14.590) 19.250 16.351 ( 10.269 -5.688 -0.655) 11.757 16.637 ( 8.087 -1.992 11.385) 14.106 17.804 ( -3.843 0.339 -3.017) 4.898 18.016 ( -1.898 1.864 4.142) 4.923 18.290 ( -3.247 -3.791 -4.740) 6.883 18.501 ( -0.051 2.474 1.448) 2.867 18.673 ( -3.654 1.248 -0.536) 3.899 18.856 ( -4.598 0.471 5.078) 6.866 18.919 ( -3.518 1.783 -1.824) 4.345 19.103 ( 2.735 3.375 -4.750) 6.437 ======================= Grid point 115 (73/102) ======================= q-point: (-0.43 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( -6.938 -12.062 -17.745) 22.551 1.673 ( 3.803 -16.144 -16.177) 23.168 2.576 ( 4.156 14.608 5.854) 16.277 2.652 ( -1.419 9.198 6.378) 11.282 2.765 ( 2.303 6.523 -2.094) 7.227 3.057 ( -4.726 -4.258 9.924) 11.787 3.134 ( -0.055 0.776 0.679) 1.033 3.350 ( -1.049 4.297 2.974) 5.330 3.496 ( 3.824 0.717 0.509) 3.924 3.672 ( 2.966 -0.593 1.656) 3.449 3.846 ( -3.756 -3.044 -4.322) 6.485 3.975 ( -1.884 -3.829 0.814) 4.344 4.182 ( 1.026 -5.056 1.341) 5.330 4.384 ( 4.759 -3.984 -1.594) 6.408 4.537 ( -4.111 -5.056 -0.840) 6.570 4.987 ( -0.829 9.650 10.422) 14.228 5.279 ( 0.495 -2.820 10.042) 10.442 6.303 ( -0.064 -4.842 18.820) 19.433 7.334 ( -0.116 10.791 -19.135) 21.969 8.061 ( 0.056 2.222 -10.505) 10.738 8.438 ( 0.206 -8.881 -15.433) 17.807 8.779 ( -0.090 -3.210 -10.363) 10.849 9.360 ( 3.813 7.153 8.970) 12.090 9.597 ( -7.769 1.621 7.276) 10.766 9.904 ( 5.939 -2.689 9.009) 11.120 10.116 ( -1.979 -5.235 11.032) 12.371 13.642 ( -4.330 10.247 -5.496) 12.408 13.915 ( 8.748 3.974 -5.131) 10.892 14.571 ( -10.283 0.116 -1.451) 10.386 14.833 ( 8.972 -10.135 -12.462) 18.399 15.236 ( -10.756 2.673 10.112) 15.003 15.484 ( 12.180 8.175 15.335) 21.222 16.090 ( -6.675 -8.791 8.755) 14.089 16.700 ( 2.206 -9.836 10.352) 14.450 17.808 ( 0.127 4.061 -5.586) 6.908 18.050 ( -0.418 -0.922 -1.308) 1.654 18.184 ( 0.763 -1.586 -5.655) 5.922 18.541 ( 0.066 0.004 -1.098) 1.100 18.714 ( -0.426 2.092 -1.566) 2.648 18.834 ( -0.864 -0.609 -3.172) 3.343 18.934 ( 0.547 -3.331 -6.972) 7.746 19.269 ( 0.294 11.757 7.376) 13.883 ======================= Grid point 116 (74/102) ======================= q-point: (-0.43 -0.18 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 7.139 -2.277 -18.619) 20.071 1.525 ( 9.899 -12.641 -17.768) 23.948 2.671 ( -9.466 9.470 0.396) 13.395 2.800 ( -5.811 1.428 2.671) 6.553 2.914 ( -0.128 -1.047 -2.043) 2.300 2.930 ( 2.186 1.034 6.573) 7.003 3.185 ( 0.371 1.702 7.138) 7.348 3.417 ( -3.601 6.254 1.432) 7.358 3.545 ( -0.359 0.361 2.789) 2.835 3.610 ( -5.783 -2.825 1.015) 6.515 3.836 ( 6.869 0.218 1.665) 7.071 3.887 ( 0.189 -0.713 -3.809) 3.879 4.115 ( 3.577 -4.094 3.618) 6.530 4.281 ( -3.370 0.270 1.183) 3.582 4.535 ( 9.050 -6.907 -4.011) 12.071 5.150 ( -1.441 3.644 11.081) 11.753 5.201 ( -1.538 -0.485 12.685) 12.787 6.242 ( 2.309 -2.266 22.644) 22.874 7.481 ( -6.944 7.037 -23.377) 25.381 8.102 ( -0.398 0.345 -11.601) 11.613 8.266 ( 3.594 -3.650 -16.945) 17.702 8.779 ( 4.571 -4.627 -12.605) 14.184 9.422 ( -8.005 4.047 7.648) 11.788 9.658 ( 6.168 5.038 8.451) 11.612 9.851 ( -3.431 -6.357 10.883) 13.062 10.049 ( 3.859 -1.289 14.997) 15.539 13.776 ( -4.013 10.574 -5.348) 12.510 13.995 ( -8.478 -4.877 -7.591) 12.381 14.459 ( 5.802 6.700 -11.615) 14.610 14.775 ( 2.792 -10.733 -2.215) 11.310 15.214 ( -4.892 10.445 9.428) 14.897 15.729 ( -9.013 -9.562 16.882) 21.393 15.907 ( 15.083 2.122 11.496) 19.083 16.582 ( 5.131 -7.118 12.482) 15.257 17.869 ( -2.938 2.816 -6.296) 7.497 18.033 ( 0.757 -0.356 -2.005) 2.173 18.159 ( 2.462 -3.044 -6.648) 7.715 18.545 ( -1.215 1.141 -1.961) 2.573 18.752 ( -1.041 1.474 -2.468) 3.058 18.803 ( 0.165 0.408 -4.263) 4.285 18.895 ( 1.700 -2.213 -5.620) 6.275 19.402 ( -7.569 7.402 8.285) 13.443 ======================= Grid point 120 (75/102) ======================= q-point: ( 0.57 -0.18 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( -17.661 3.471 9.710) 20.451 2.156 ( -1.384 7.105 1.005) 7.308 2.245 ( -2.443 8.215 -0.836) 8.611 2.607 ( 9.837 -3.400 2.819) 10.783 2.618 ( 3.407 -9.556 -3.257) 10.655 2.999 ( -5.842 -4.151 -9.951) 12.263 3.050 ( 9.142 1.170 -1.850) 9.401 3.286 ( 6.854 -6.112 0.872) 9.225 3.482 ( -1.387 -2.225 0.334) 2.643 3.595 ( 4.963 -0.229 -3.875) 6.301 3.914 ( -0.608 1.191 3.706) 3.940 3.969 ( -6.423 1.920 2.631) 7.202 4.082 ( -1.829 8.173 7.666) 11.354 4.537 ( 0.926 3.365 -3.039) 4.628 4.682 ( -3.705 -6.299 0.799) 7.351 4.936 ( 7.993 -6.780 -0.805) 10.512 5.636 ( -6.241 7.913 -5.583) 11.521 6.286 ( 6.979 -7.229 -3.268) 10.567 7.189 ( -5.475 6.072 2.564) 8.569 7.760 ( 5.011 -6.457 2.288) 8.488 8.360 ( -5.965 7.088 1.089) 9.328 8.949 ( 4.007 -4.208 -1.580) 6.022 9.375 ( -6.586 7.677 6.230) 11.879 9.746 ( -2.138 -2.920 -5.085) 6.242 10.009 ( 4.364 0.902 -4.468) 6.310 10.088 ( 4.457 -5.890 -0.298) 7.393 13.691 ( -2.319 4.701 0.474) 5.263 13.826 ( -1.119 3.023 -1.094) 3.403 14.023 ( -2.788 -6.974 8.443) 11.300 14.616 ( 14.700 -9.194 -17.569) 24.684 15.348 ( -11.159 8.234 18.119) 22.817 15.914 ( 4.705 -2.090 -1.377) 5.329 16.581 ( -2.462 6.406 -8.694) 11.077 16.893 ( -0.202 -3.550 -2.723) 4.478 17.856 ( -3.260 3.024 2.629) 5.166 18.033 ( 0.324 -0.530 7.873) 7.898 18.220 ( -3.049 3.865 -2.617) 5.575 18.466 ( 0.047 -2.576 -0.274) 2.591 18.517 ( 0.984 -2.240 2.487) 3.489 18.672 ( 4.980 -2.045 -5.304) 7.557 18.873 ( -0.461 0.008 3.747) 3.775 18.959 ( 3.575 -3.073 -2.884) 5.526 ======================= Grid point 123 (76/102) ======================= q-point: ( 0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 15.782 20.337 0.000) 25.742 1.366 ( 0.612 21.808 0.000) 21.817 2.158 ( -5.062 26.488 0.000) 26.967 2.666 ( -1.839 -10.996 -0.000) 11.149 3.022 ( -4.792 -6.118 -0.000) 7.771 3.099 ( -2.452 -12.719 -0.000) 12.953 3.191 ( 0.805 -8.083 -0.000) 8.123 3.393 ( 1.222 -9.090 -0.000) 9.172 3.548 ( -3.469 -4.362 -0.000) 5.573 3.649 ( 0.860 -1.045 -0.000) 1.353 3.709 ( -2.673 -2.074 0.000) 3.384 3.849 ( 2.120 -2.533 -0.000) 3.303 4.400 ( 2.086 0.761 -0.000) 2.220 4.504 ( 0.170 4.494 0.000) 4.498 4.807 ( 2.213 4.115 0.000) 4.672 5.385 ( -6.374 -9.550 -0.000) 11.482 5.410 ( 4.689 -7.922 -0.000) 9.206 6.613 ( -0.222 -12.739 -0.000) 12.741 6.961 ( -0.590 11.851 0.000) 11.866 7.800 ( 4.345 8.626 0.000) 9.658 8.022 ( -3.812 13.852 0.000) 14.367 8.438 ( -1.777 5.423 0.000) 5.706 9.761 ( 8.501 -2.628 -0.000) 8.898 9.814 ( -0.178 -8.670 -0.000) 8.672 10.107 ( -6.063 -3.009 0.000) 6.769 10.410 ( -0.553 -10.243 -0.000) 10.258 13.704 ( -0.402 1.932 0.000) 1.973 13.764 ( -2.015 0.584 0.000) 2.098 14.048 ( 5.086 7.158 0.000) 8.781 14.235 ( 3.072 -6.546 -0.000) 7.231 15.715 ( -0.621 -5.805 -0.000) 5.838 16.127 ( -12.013 -7.628 0.000) 14.230 16.673 ( -1.824 -9.995 -0.000) 10.160 16.827 ( 8.638 -0.233 -0.000) 8.641 17.690 ( 0.445 3.593 0.000) 3.621 17.931 ( 4.538 2.806 -0.000) 5.336 18.006 ( -4.277 4.980 0.000) 6.564 18.504 ( 2.816 1.902 -0.000) 3.398 18.514 ( 0.230 3.702 0.000) 3.709 18.613 ( -2.924 1.942 0.000) 3.511 18.877 ( -0.253 1.577 0.000) 1.598 19.340 ( 0.550 -3.877 -0.000) 3.916 ======================= Grid point 124 (77/102) ======================= q-point: ( 0.19 -0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( 6.661 19.317 0.000) 20.433 1.891 ( 8.935 18.099 0.000) 20.184 2.349 ( -7.219 -10.174 -0.000) 12.475 2.617 ( 4.510 14.905 0.000) 15.573 2.656 ( -7.879 -12.557 -0.000) 14.825 2.796 ( 1.661 -12.384 -0.000) 12.495 3.060 ( 1.063 -5.090 -0.000) 5.200 3.206 ( -1.429 -6.546 -0.000) 6.700 3.568 ( 1.503 5.515 0.000) 5.716 3.672 ( 2.025 0.025 -0.000) 2.025 3.672 ( -1.568 -0.941 0.000) 1.829 3.769 ( -1.970 -3.664 -0.000) 4.160 4.417 ( 1.479 -3.053 -0.000) 3.392 4.523 ( -8.432 5.266 0.000) 9.941 4.877 ( -1.173 1.761 0.000) 2.116 4.965 ( -8.744 -12.449 -0.000) 15.213 5.447 ( 11.195 -5.364 -0.000) 12.414 6.302 ( -1.545 -15.425 -0.000) 15.502 7.210 ( -0.052 12.982 0.000) 12.982 8.040 ( -3.790 8.359 0.000) 9.178 8.261 ( 3.975 12.731 0.000) 13.337 8.595 ( 4.868 6.375 0.000) 8.021 9.636 ( 0.712 -8.190 -0.000) 8.221 9.858 ( 5.767 -2.925 -0.000) 6.466 9.877 ( -7.704 -5.036 0.000) 9.204 10.137 ( -3.473 -11.756 -0.000) 12.258 13.693 ( -2.723 0.946 0.000) 2.882 13.748 ( -2.908 3.079 0.000) 4.235 14.304 ( 8.075 2.043 -0.000) 8.330 14.431 ( 13.113 11.331 -0.000) 17.330 15.468 ( -11.037 -7.199 0.000) 13.178 15.655 ( -13.630 -12.048 0.000) 18.191 16.466 ( 5.407 -11.941 -0.000) 13.109 16.946 ( 6.913 -4.681 -0.000) 8.349 17.777 ( 0.383 3.804 0.000) 3.823 17.982 ( -4.327 4.049 0.000) 5.926 18.137 ( 5.149 3.523 -0.000) 6.239 18.589 ( 2.341 -0.701 -0.000) 2.443 18.618 ( 0.538 6.434 0.000) 6.457 18.619 ( -2.162 4.878 0.000) 5.336 18.886 ( -1.750 1.107 0.000) 2.071 19.214 ( -4.759 -4.024 0.000) 6.232 ======================= Grid point 125 (78/102) ======================= q-point: ( 0.19 -0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.005 ( -10.899 -4.881 0.000) 11.943 2.257 ( -0.373 5.744 0.000) 5.756 2.326 ( 5.121 -4.001 -0.000) 6.499 2.399 ( 5.617 8.159 0.000) 9.905 2.517 ( -1.780 -1.729 0.000) 2.481 3.005 ( 11.977 -5.268 -0.000) 13.085 3.030 ( 1.871 -0.622 -0.000) 1.971 3.100 ( -7.868 3.391 0.000) 8.567 3.573 ( -2.295 -3.269 -0.000) 3.994 3.716 ( 1.897 0.589 -0.000) 1.987 3.735 ( 4.006 0.618 -0.000) 4.053 3.770 ( 2.071 8.247 0.000) 8.503 4.335 ( -12.663 -1.483 0.000) 12.749 4.348 ( 0.140 -3.638 -0.000) 3.640 4.676 ( -2.441 -3.027 -0.000) 3.889 4.857 ( -2.567 0.873 0.000) 2.712 5.649 ( 15.117 -1.539 -0.000) 15.195 5.960 ( -0.345 -15.754 -0.000) 15.757 7.479 ( 0.035 13.556 0.000) 13.556 7.925 ( -14.838 1.214 0.000) 14.888 8.676 ( 9.191 12.898 0.000) 15.838 8.822 ( 3.989 3.954 -0.000) 5.617 9.468 ( -2.964 -10.445 -0.000) 10.857 9.629 ( -5.272 -4.489 0.000) 6.924 9.885 ( 4.089 -3.515 -0.000) 5.392 9.906 ( 2.217 -5.362 -0.000) 5.802 13.677 ( -2.197 2.896 0.000) 3.635 13.764 ( -3.224 4.372 0.000) 5.432 14.604 ( 10.559 7.988 -0.000) 13.240 14.775 ( -1.367 -8.407 -0.000) 8.518 15.123 ( -12.595 -13.632 -0.000) 18.560 15.230 ( 0.862 13.730 0.000) 13.758 16.425 ( 12.601 -11.106 -0.000) 16.797 16.906 ( 4.029 -9.816 -0.000) 10.611 17.847 ( -0.864 3.383 0.000) 3.492 17.945 ( -4.963 1.419 0.000) 5.162 18.295 ( 3.461 3.530 0.000) 4.944 18.571 ( -0.755 -1.868 -0.000) 2.014 18.682 ( -1.928 3.257 0.000) 3.785 18.799 ( 1.306 7.792 0.000) 7.901 18.856 ( -2.018 1.140 0.000) 2.318 19.022 ( -7.023 -1.675 0.000) 7.220 ======================= Grid point 126 (79/102) ======================= q-point: ( 0.19 -0.19 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( -15.810 0.130 0.000) 15.810 2.131 ( -5.776 -5.523 0.000) 7.992 2.392 ( 10.761 -0.563 -0.000) 10.776 2.558 ( -3.326 1.829 0.000) 3.795 2.737 ( 11.635 0.761 -0.000) 11.659 2.962 ( -4.655 2.521 0.000) 5.293 3.118 ( 8.134 -3.165 -0.000) 8.728 3.120 ( 0.488 6.552 0.000) 6.570 3.390 ( -3.930 -6.422 -0.000) 7.529 3.679 ( -3.849 -3.006 0.000) 4.883 3.846 ( -1.141 -0.370 0.000) 1.200 3.903 ( 0.460 1.302 0.000) 1.381 4.202 ( 5.570 -0.733 -0.000) 5.618 4.402 ( 1.170 7.684 0.000) 7.772 4.670 ( -2.541 6.027 0.000) 6.541 4.854 ( 1.690 1.616 -0.000) 2.338 5.669 ( 1.939 -14.498 -0.000) 14.627 5.966 ( 16.331 0.690 -0.000) 16.346 7.588 ( -16.074 -1.635 0.000) 16.157 7.734 ( -1.375 11.727 0.000) 11.808 8.776 ( -9.333 -3.277 0.000) 9.892 9.081 ( -7.849 -9.846 -0.000) 12.591 9.113 ( 7.812 8.709 0.000) 11.700 9.555 ( 4.846 -3.183 -0.000) 5.798 9.951 ( 6.936 0.755 -0.000) 6.977 9.987 ( 7.113 0.119 -0.000) 7.114 13.719 ( -2.034 5.129 0.000) 5.517 13.786 ( -3.753 4.497 0.000) 5.857 14.356 ( -8.113 -12.036 -0.000) 14.515 14.596 ( -9.908 -13.368 -0.000) 16.639 15.048 ( 10.610 11.959 0.000) 15.988 15.758 ( 9.340 17.106 0.000) 19.490 16.486 ( 13.933 -9.894 -0.000) 17.089 16.747 ( 3.580 -12.372 -0.000) 12.880 17.853 ( -4.745 -0.193 0.000) 4.749 17.878 ( -2.496 3.288 0.000) 4.128 18.418 ( 1.463 3.409 0.000) 3.709 18.463 ( -2.798 -5.951 -0.000) 6.576 18.646 ( -6.335 2.725 0.000) 6.896 18.782 ( -3.082 -0.302 0.000) 3.096 18.922 ( -3.134 1.660 0.000) 3.546 19.031 ( 2.992 7.350 0.000) 7.936 ======================= Grid point 127 (80/102) ======================= q-point: ( 0.19 -0.19 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( -19.380 7.250 0.000) 20.692 1.809 ( -16.486 -4.125 0.000) 16.994 2.527 ( 3.387 -0.694 -0.000) 3.457 2.559 ( -1.316 -0.840 0.000) 1.561 2.924 ( 12.254 -4.573 -0.000) 13.079 3.013 ( 6.329 -3.071 -0.000) 7.035 3.098 ( 1.616 -4.695 -0.000) 4.965 3.213 ( 1.400 1.856 0.000) 2.325 3.390 ( 3.792 5.030 0.000) 6.299 3.608 ( 1.322 3.004 0.000) 3.282 3.743 ( -1.731 -4.450 -0.000) 4.774 3.883 ( -0.734 -2.455 -0.000) 2.562 4.338 ( 4.472 0.779 -0.000) 4.539 4.529 ( -4.821 6.829 0.000) 8.360 4.770 ( -1.557 6.386 0.000) 6.573 5.063 ( 9.479 6.653 -0.000) 11.581 5.464 ( 5.252 -12.501 -0.000) 13.560 6.312 ( 15.409 1.212 -0.000) 15.457 7.250 ( -13.967 -1.645 0.000) 14.063 7.850 ( -5.978 6.758 0.000) 9.022 8.420 ( -14.547 -5.744 0.000) 15.639 8.683 ( -7.741 -9.019 -0.000) 11.886 9.482 ( 5.872 10.343 0.000) 11.894 9.644 ( 8.171 -1.142 -0.000) 8.250 10.106 ( 5.209 -1.778 -0.000) 5.504 10.176 ( 10.691 2.019 -0.000) 10.880 13.769 ( -4.420 1.360 0.000) 4.624 13.780 ( -2.235 4.205 0.000) 4.762 14.122 ( 1.438 -2.859 -0.000) 3.200 14.198 ( -8.070 -6.336 0.000) 10.261 15.483 ( 9.161 8.961 -0.000) 12.815 16.129 ( 7.681 0.194 -0.000) 7.684 16.611 ( 6.895 -9.817 -0.000) 11.997 16.612 ( 8.331 1.351 -0.000) 8.440 17.761 ( -4.019 0.002 0.000) 4.019 17.894 ( -3.119 4.330 0.000) 5.336 18.238 ( -5.610 -6.680 -0.000) 8.723 18.482 ( -0.838 2.462 0.000) 2.601 18.580 ( -4.909 1.880 0.000) 5.256 18.708 ( -2.441 -1.615 0.000) 2.927 18.907 ( -1.819 0.930 0.000) 2.043 19.216 ( 3.361 4.378 0.000) 5.519 ======================= Grid point 131 (81/102) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 0.000 0.000 -20.913) 20.913 0.851 ( 0.000 0.000 -20.913) 20.913 1.967 ( 0.000 0.000 -46.854) 46.854 2.973 ( -0.000 -0.000 3.440) 3.440 3.239 ( -0.000 -0.000 13.982) 13.982 3.239 ( -0.000 -0.000 13.982) 13.982 3.250 ( 0.000 0.000 -1.656) 1.656 3.614 ( -0.000 -0.000 3.307) 3.307 3.665 ( -0.000 -0.000 4.633) 4.633 3.665 ( -0.000 -0.000 4.633) 4.633 3.882 ( -0.000 -0.000 4.568) 4.568 4.007 ( -0.000 -0.000 12.832) 12.832 4.135 ( -0.000 -0.000 4.020) 4.020 4.248 ( 0.000 0.000 -3.183) 3.183 4.248 ( 0.000 0.000 -3.183) 3.183 5.453 ( -0.000 -0.000 11.213) 11.213 5.453 ( -0.000 -0.000 11.213) 11.213 6.641 ( -0.000 -0.000 19.239) 19.239 7.116 ( 0.000 0.000 -27.065) 27.065 7.821 ( 0.000 0.000 -13.804) 13.804 7.821 ( 0.000 0.000 -13.804) 13.804 8.485 ( 0.000 0.000 -10.063) 10.063 9.716 ( -0.000 -0.000 4.495) 4.495 9.716 ( -0.000 -0.000 4.495) 4.495 10.019 ( -0.000 -0.000 11.316) 11.316 10.379 ( -0.000 -0.000 17.072) 17.072 13.910 ( 0.000 0.000 -4.854) 4.854 13.910 ( 0.000 0.000 -4.854) 4.854 14.020 ( 0.000 0.000 -16.698) 16.698 14.627 ( -0.000 -0.000 0.358) 0.358 15.673 ( -0.000 -0.000 9.956) 9.956 16.020 ( -0.000 -0.000 13.997) 13.997 16.020 ( -0.000 -0.000 13.997) 13.997 16.730 ( -0.000 -0.000 12.908) 12.908 17.790 ( 0.000 0.000 -10.235) 10.235 17.955 ( 0.000 0.000 -3.809) 3.809 17.955 ( 0.000 0.000 -3.809) 3.809 18.513 ( 0.000 0.000 -3.680) 3.680 18.677 ( 0.000 0.000 -5.432) 5.432 18.677 ( 0.000 0.000 -5.432) 5.432 18.819 ( -0.000 -0.000 0.223) 0.223 19.764 ( -0.000 -0.000 8.404) 8.404 ======================= Grid point 135 (82/102) ======================= q-point: (-0.20 -0.20 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.142 ( -0.019 -12.257 -7.522) 14.382 2.142 ( 0.019 12.257 -7.522) 14.382 2.360 ( 10.161 -6.290 9.434) 15.225 2.360 ( -10.161 6.290 9.434) 15.225 2.739 ( -9.349 -12.176 -6.845) 16.808 2.739 ( 9.349 12.176 -6.845) 16.808 3.078 ( 2.946 -8.716 7.536) 11.893 3.078 ( -2.946 8.716 7.536) 11.893 3.504 ( -0.069 -2.835 -0.198) 2.843 3.504 ( 0.069 2.835 -0.198) 2.843 3.949 ( -1.646 -0.829 -0.711) 1.975 3.949 ( 1.646 0.829 -0.711) 1.975 4.498 ( -9.671 -6.359 -10.058) 15.334 4.498 ( 9.671 6.359 -10.058) 15.334 4.649 ( 3.581 -7.540 4.916) 9.687 4.649 ( -3.581 7.540 4.916) 9.687 5.963 ( -5.965 -10.208 2.152) 12.018 5.963 ( 5.965 10.208 2.152) 12.018 7.472 ( -5.996 -8.795 -0.313) 10.649 7.472 ( 5.996 8.795 -0.313) 10.649 8.666 ( -6.727 -9.017 3.098) 11.668 8.666 ( 6.727 9.017 3.098) 11.668 9.686 ( -6.791 -4.375 -4.574) 9.284 9.686 ( 6.791 4.375 -4.574) 9.284 9.938 ( 3.100 -4.070 2.738) 5.803 9.938 ( -3.100 4.070 2.738) 5.803 13.820 ( -7.618 2.177 -6.657) 10.348 13.820 ( 7.618 -2.177 -6.657) 10.348 14.172 ( -6.111 -12.293 11.349) 17.812 14.172 ( 6.111 12.293 11.349) 17.812 15.699 ( -5.567 -8.878 -9.893) 14.412 15.699 ( 5.567 8.878 -9.893) 14.412 16.764 ( -4.644 -3.236 5.147) 7.651 16.764 ( 4.644 3.236 5.147) 7.651 17.976 ( -0.846 -3.472 -5.500) 6.559 17.976 ( 0.846 3.472 -5.500) 6.559 18.367 ( -3.092 -3.133 3.710) 5.757 18.367 ( 3.092 3.133 3.710) 5.757 18.533 ( -1.146 -3.560 2.051) 4.266 18.533 ( 1.146 3.560 2.051) 4.266 18.886 ( -0.190 -1.187 -0.689) 1.385 18.886 ( 0.190 1.187 -0.689) 1.385 ======================= Grid point 140 (83/102) ======================= q-point: (-0.59 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.023 ( 6.440 7.115 -0.922) 9.641 2.126 ( -3.556 -3.863 -7.799) 9.402 2.256 ( 1.866 11.265 4.099) 12.132 2.361 ( 8.013 -6.960 -11.099) 15.357 2.556 ( -9.530 2.083 0.770) 9.786 2.931 ( -4.451 -10.236 15.892) 19.420 3.119 ( -1.718 3.585 2.815) 4.871 3.272 ( -1.178 3.113 0.434) 3.356 3.490 ( 6.327 -0.441 -0.183) 6.345 3.644 ( 0.252 0.365 0.246) 0.508 3.832 ( -3.644 0.160 4.376) 5.697 3.892 ( -2.298 5.206 10.046) 11.545 4.289 ( 3.410 -6.814 1.145) 7.705 4.578 ( 3.862 -1.995 -10.190) 11.078 4.762 ( -7.724 1.849 -4.464) 9.110 4.904 ( 4.757 -8.010 -14.765) 17.459 5.157 ( -2.085 -5.716 11.078) 12.639 6.144 ( -0.118 -12.863 13.871) 18.918 7.392 ( -0.786 14.008 -11.996) 18.460 8.129 ( 2.819 6.745 -4.847) 8.771 8.589 ( -0.030 8.789 2.119) 9.041 8.794 ( -3.914 6.929 5.015) 9.407 9.334 ( 0.914 -6.167 -7.996) 10.139 9.569 ( 3.100 -6.697 -1.440) 7.518 9.876 ( 0.218 -6.413 2.185) 6.779 10.080 ( -2.178 -7.975 7.487) 11.154 13.627 ( -4.850 6.427 -10.804) 13.475 13.933 ( 8.446 4.513 -4.563) 10.608 14.339 ( -0.613 4.900 13.055) 13.957 14.612 ( 3.147 8.624 18.894) 21.006 15.390 ( 0.216 -5.231 -5.014) 7.250 15.581 ( -3.671 -12.143 -14.646) 19.376 16.174 ( -9.265 -9.913 0.507) 13.578 16.714 ( 6.829 -10.539 9.618) 15.818 17.814 ( 0.509 4.167 -3.431) 5.422 18.053 ( 1.412 1.164 0.829) 2.009 18.230 ( -1.801 4.008 -1.115) 4.534 18.544 ( 1.699 -0.668 0.848) 2.013 18.684 ( -0.043 3.344 -1.202) 3.554 18.851 ( -1.038 5.428 3.646) 6.620 18.936 ( -0.090 3.977 1.201) 4.156 19.139 ( -0.033 -2.805 -5.519) 6.191 ======================= Grid point 141 (84/102) ======================= q-point: (-0.59 -0.21 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( 0.907 -7.580 -17.530) 19.120 2.097 ( 7.828 -11.298 -11.993) 18.242 2.397 ( -14.417 7.033 3.687) 16.459 2.557 ( 5.259 7.949 6.915) 11.776 2.635 ( -2.830 -3.191 11.263) 12.044 2.791 ( 7.743 9.226 9.380) 15.266 3.159 ( -2.056 3.596 -0.034) 4.142 3.322 ( -3.738 3.735 -1.035) 5.385 3.534 ( -1.835 -1.877 -0.825) 2.751 3.665 ( -4.254 -1.967 0.667) 4.734 3.742 ( 6.682 1.948 2.360) 7.349 3.992 ( 0.017 4.038 7.052) 8.127 4.209 ( 3.865 -6.035 -0.571) 7.189 4.343 ( -9.929 -6.778 -9.852) 15.543 4.755 ( 0.284 3.122 -3.089) 4.401 4.961 ( 4.029 -1.445 -0.509) 4.310 5.060 ( 5.732 -7.078 2.084) 9.344 5.915 ( 2.632 -10.133 21.286) 23.721 7.654 ( -3.312 13.984 -15.130) 20.867 8.224 ( -6.179 3.099 -4.911) 8.479 8.595 ( -2.719 3.254 -10.434) 11.263 9.019 ( 7.959 4.349 1.837) 9.253 9.296 ( -0.342 -0.685 0.597) 0.971 9.408 ( -0.833 -6.304 -1.605) 6.558 9.835 ( -1.183 -6.293 6.901) 9.414 9.865 ( 4.159 -5.541 10.478) 12.562 13.699 ( -3.956 9.202 -8.889) 13.392 14.142 ( -2.067 3.668 2.183) 4.742 14.479 ( 6.207 8.552 -1.996) 10.754 14.658 ( -9.964 -3.397 3.813) 11.197 15.219 ( -0.089 -4.070 0.842) 4.157 15.552 ( 0.984 4.299 9.260) 10.257 15.845 ( 7.407 -13.663 -1.873) 15.654 16.600 ( 6.716 -14.138 8.464) 17.794 17.896 ( -1.295 3.947 -3.742) 5.591 18.059 ( -1.174 -0.308 0.176) 1.227 18.295 ( 1.748 1.873 -3.167) 4.073 18.538 ( -0.627 -1.001 0.909) 1.490 18.754 ( -0.859 3.727 -3.544) 5.214 18.872 ( -1.519 1.335 -3.823) 4.325 19.013 ( -0.647 1.503 1.663) 2.333 19.101 ( -4.482 4.748 2.063) 6.847 ======================= Grid point 142 (85/102) ======================= q-point: (-0.59 -0.21 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.886 ( 10.992 0.557 -14.216) 17.979 2.070 ( 11.522 -9.716 -13.732) 20.389 2.253 ( -17.647 11.701 5.743) 21.939 2.470 ( -6.121 -1.963 8.542) 10.690 2.773 ( 6.374 -0.067 14.179) 15.546 2.898 ( -5.627 -6.624 1.046) 8.754 3.153 ( -2.856 4.322 -1.237) 5.326 3.346 ( -1.146 6.119 2.595) 6.745 3.397 ( -5.265 -1.032 -0.744) 5.417 3.644 ( 0.697 -0.073 -2.114) 2.227 3.903 ( 3.466 -2.993 3.567) 5.806 4.021 ( 0.452 -0.215 10.973) 10.984 4.084 ( -0.053 -1.335 -5.807) 5.958 4.358 ( 5.258 8.422 -8.711) 13.208 4.810 ( 3.637 -3.187 -6.115) 7.796 4.879 ( -3.788 -1.067 4.033) 5.635 5.114 ( 8.180 -6.114 0.190) 10.214 5.916 ( 10.236 -2.632 21.380) 23.850 7.678 ( -13.262 3.040 -17.250) 21.970 8.149 ( -6.000 6.348 0.816) 8.773 8.653 ( -1.237 2.151 -15.490) 15.687 9.036 ( -2.282 -6.163 -2.458) 7.016 9.271 ( 3.156 -4.098 -4.701) 6.990 9.420 ( -0.504 5.494 16.546) 17.442 9.734 ( 6.244 -2.659 1.013) 6.862 9.953 ( 7.871 -1.653 9.291) 12.288 13.821 ( -3.847 10.160 -6.937) 12.890 13.945 ( -10.932 -6.653 -9.627) 16.014 14.418 ( -9.800 4.430 11.589) 15.811 14.800 ( 2.982 -2.232 8.453) 9.237 15.080 ( -1.400 7.293 4.592) 8.732 15.575 ( 7.891 -9.299 -12.577) 17.519 16.080 ( 16.310 0.207 3.946) 16.782 16.472 ( 8.102 -9.119 12.430) 17.416 17.889 ( -4.432 1.321 -4.150) 6.214 18.043 ( -0.782 1.172 2.002) 2.448 18.324 ( 0.086 -2.178 -6.267) 6.635 18.510 ( -1.020 1.279 2.283) 2.809 18.747 ( -3.667 0.981 -3.084) 4.891 18.896 ( -0.389 1.318 -1.757) 2.231 19.013 ( -1.213 0.431 -0.477) 1.373 19.098 ( -4.958 4.593 2.146) 7.091 ======================= Grid point 156 (86/102) ======================= q-point: (-0.36 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( -4.156 -6.940 -19.346) 20.969 1.380 ( 3.529 -11.595 -18.508) 22.124 2.780 ( -1.569 4.008 -14.148) 14.788 2.826 ( 1.658 6.942 4.730) 8.562 2.875 ( 2.275 5.470 -1.455) 6.100 2.968 ( -1.647 -3.563 16.574) 17.033 3.174 ( -0.537 4.005 4.269) 5.878 3.499 ( -3.081 6.915 2.846) 8.087 3.528 ( 1.656 3.284 1.323) 3.908 3.631 ( 3.755 -2.640 2.653) 5.302 3.797 ( -2.667 -3.086 2.855) 4.978 3.892 ( 0.020 -3.252 -2.101) 3.871 4.074 ( 0.164 -4.312 5.371) 6.890 4.330 ( 2.525 -1.458 -3.867) 4.843 4.410 ( -2.243 -6.965 -1.598) 7.489 5.151 ( -0.386 5.977 12.577) 13.931 5.232 ( 0.326 -1.723 11.910) 12.039 6.217 ( -0.011 -3.358 24.772) 24.998 7.561 ( -0.028 10.869 -25.896) 28.085 8.093 ( -0.010 0.937 -13.094) 13.128 8.236 ( 0.045 -10.132 -17.154) 19.923 8.727 ( 0.016 -1.664 -12.168) 12.281 9.513 ( 3.873 7.517 8.522) 12.005 9.618 ( -6.452 0.321 6.151) 8.920 9.843 ( 3.601 -3.894 11.095) 12.298 10.022 ( -1.031 -3.317 18.147) 18.477 13.872 ( -4.899 11.727 -7.299) 14.656 13.995 ( 7.563 3.498 -6.840) 10.780 14.494 ( -7.264 -8.050 -13.235) 17.109 14.668 ( 5.153 -4.883 -3.504) 7.917 15.347 ( -3.282 8.105 11.373) 14.346 15.639 ( 7.192 6.299 17.463) 19.909 15.883 ( -5.147 -11.322 12.205) 17.426 16.515 ( 0.693 -7.543 14.770) 16.599 17.903 ( 0.057 5.255 -7.021) 8.770 18.031 ( -0.211 -0.845 -2.370) 2.525 18.121 ( 0.235 -4.445 -6.635) 7.990 18.559 ( 0.037 1.406 -2.017) 2.459 18.760 ( -0.152 2.325 -3.255) 4.003 18.813 ( -0.267 -1.270 -4.744) 4.918 18.870 ( 0.271 -2.830 -5.341) 6.050 19.482 ( 0.044 8.349 9.410) 12.580 ======================= Grid point 164 (87/102) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 14.462 20.302 0.000) 24.926 1.783 ( 1.583 18.755 0.000) 18.822 2.474 ( -4.637 -7.264 -0.000) 8.618 2.554 ( 0.859 10.048 0.000) 10.084 2.836 ( -3.784 -12.739 -0.000) 13.289 2.843 ( -9.969 -10.834 -0.000) 14.723 3.064 ( -1.126 -3.904 -0.000) 4.063 3.222 ( -0.353 -4.631 -0.000) 4.644 3.502 ( 5.110 -0.920 -0.000) 5.192 3.668 ( 1.970 -2.048 -0.000) 2.842 3.669 ( -2.098 3.045 0.000) 3.698 3.824 ( -3.070 -0.551 0.000) 3.119 4.375 ( 2.367 -3.242 -0.000) 4.014 4.605 ( 0.251 5.273 0.000) 5.279 4.863 ( 2.653 1.542 -0.000) 3.069 5.174 ( -6.649 -11.077 -0.000) 12.920 5.253 ( 3.232 -7.516 -0.000) 8.181 6.321 ( -0.303 -16.106 -0.000) 16.109 7.223 ( -1.046 14.070 0.000) 14.109 7.985 ( 6.343 9.463 0.000) 11.392 8.305 ( -5.473 13.774 0.000) 14.822 8.565 ( -2.243 7.100 0.000) 7.446 9.630 ( -0.216 -9.278 -0.000) 9.281 9.687 ( 9.583 -4.882 -0.000) 10.755 10.030 ( -5.783 -4.709 0.000) 7.458 10.186 ( -1.090 -11.784 -0.000) 11.835 13.752 ( -2.640 3.073 0.000) 4.051 13.806 ( -1.953 3.654 0.000) 4.143 14.156 ( 5.633 -0.984 -0.000) 5.719 14.209 ( 7.403 8.604 0.000) 11.351 15.588 ( 0.158 -6.664 -0.000) 6.666 15.946 ( -14.089 -10.111 0.000) 17.342 16.450 ( -4.431 -11.813 -0.000) 12.616 16.768 ( 10.142 -5.934 -0.000) 11.750 17.767 ( 0.490 4.039 0.000) 4.069 17.991 ( 4.551 2.901 -0.000) 5.397 18.119 ( -4.631 5.959 0.000) 7.547 18.534 ( 2.689 0.844 -0.000) 2.818 18.606 ( 0.790 5.457 0.000) 5.514 18.668 ( -2.288 3.615 0.000) 4.279 18.911 ( -0.539 1.685 0.000) 1.770 19.262 ( 0.038 -3.699 -0.000) 3.699 ======================= Grid point 165 (88/102) ======================= q-point: ( 0.25 -0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.169 ( 4.154 1.716 -0.000) 4.494 2.219 ( 4.920 12.237 0.000) 13.189 2.225 ( -6.388 4.826 0.000) 8.006 2.438 ( -7.630 -7.408 0.000) 10.634 2.541 ( -0.522 -8.245 -0.000) 8.261 2.740 ( 12.040 -4.064 -0.000) 12.707 3.017 ( -0.541 1.644 0.000) 1.731 3.218 ( -3.828 6.868 0.000) 7.862 3.624 ( -2.201 -2.785 -0.000) 3.550 3.637 ( 5.673 1.528 -0.000) 5.875 3.721 ( -2.298 -2.027 0.000) 3.064 3.749 ( 0.108 7.026 0.000) 7.027 4.326 ( 1.935 -5.676 -0.000) 5.996 4.621 ( -13.227 1.807 0.000) 13.350 4.731 ( -4.450 -8.077 -0.000) 9.222 4.892 ( -0.653 -0.070 0.000) 0.657 5.342 ( 14.811 -4.979 -0.000) 15.625 5.964 ( -0.085 -17.871 -0.000) 17.871 7.497 ( -1.558 15.392 0.000) 15.471 8.184 ( -8.683 5.608 0.000) 10.337 8.518 ( 4.794 12.607 0.000) 13.488 8.734 ( 3.335 7.360 0.000) 8.081 9.476 ( 1.452 -7.579 -0.000) 7.717 9.699 ( 2.319 -9.619 -0.000) 9.895 9.832 ( -1.864 -2.717 -0.000) 3.294 9.905 ( -1.614 -10.796 -0.000) 10.916 13.743 ( -4.328 4.490 0.000) 6.237 13.841 ( -4.197 6.048 0.000) 7.361 14.387 ( 10.621 5.898 -0.000) 12.149 14.622 ( 12.721 6.191 -0.000) 14.148 15.370 ( -9.880 -1.271 0.000) 9.962 15.408 ( -15.339 -12.239 0.000) 19.623 16.204 ( 7.660 -13.870 -0.000) 15.845 16.783 ( 8.158 -11.383 -0.000) 14.005 17.856 ( -0.068 4.016 0.000) 4.017 18.039 ( -3.678 1.479 0.000) 3.965 18.225 ( 2.720 5.120 0.000) 5.798 18.566 ( 1.001 -1.643 -0.000) 1.924 18.722 ( -1.916 5.084 0.000) 5.433 18.767 ( 1.575 8.091 0.000) 8.243 18.907 ( -2.453 0.928 0.000) 2.623 19.146 ( -4.645 -2.613 0.000) 5.330 ======================= Grid point 166 (89/102) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.005 ( -14.449 4.926 0.000) 15.266 2.200 ( -1.698 -5.952 -0.000) 6.189 2.208 ( 5.432 -4.306 -0.000) 6.931 2.525 ( 9.106 1.194 -0.000) 9.184 2.572 ( 2.133 0.374 -0.000) 2.165 2.938 ( 9.018 -0.153 -0.000) 9.019 3.119 ( -0.431 8.737 0.000) 8.748 3.130 ( -10.339 0.317 0.000) 10.344 3.485 ( -5.013 -5.130 -0.000) 7.172 3.721 ( 0.170 -0.435 -0.000) 0.467 3.788 ( 6.072 4.010 -0.000) 7.277 3.895 ( 0.230 2.773 0.000) 2.782 4.231 ( -8.356 -6.694 0.000) 10.707 4.322 ( 5.480 2.594 -0.000) 6.063 4.719 ( -2.324 5.127 0.000) 5.629 4.860 ( -1.282 -0.451 0.000) 1.359 5.616 ( 18.079 -1.737 -0.000) 18.162 5.625 ( 2.189 -17.246 -0.000) 17.384 7.772 ( -2.370 15.104 0.000) 15.289 7.932 ( -17.478 -0.381 0.000) 17.482 8.892 ( -1.973 2.741 0.000) 3.377 8.936 ( 8.870 12.619 0.000) 15.425 9.239 ( -6.508 -11.562 -0.000) 13.267 9.495 ( 0.942 -8.155 -0.000) 8.209 9.829 ( 5.131 -2.404 -0.000) 5.666 9.835 ( 7.343 -2.162 -0.000) 7.655 13.779 ( -4.017 7.242 0.000) 8.282 13.875 ( -5.089 6.431 0.000) 8.201 14.548 ( -9.372 -11.898 -0.000) 15.146 14.727 ( 4.092 -0.646 -0.000) 4.143 14.924 ( -5.560 -1.049 0.000) 5.658 15.561 ( 9.037 16.465 0.000) 18.782 16.182 ( 15.494 -12.394 -0.000) 19.841 16.650 ( 6.148 -15.278 -0.000) 16.468 17.919 ( -1.528 3.873 0.000) 4.163 17.956 ( -5.225 -0.056 0.000) 5.225 18.377 ( 2.443 4.281 0.000) 4.929 18.506 ( -1.439 -4.078 -0.000) 4.324 18.757 ( -4.261 3.712 0.000) 5.651 18.854 ( -3.788 0.373 0.000) 3.806 18.975 ( 2.540 7.485 0.000) 7.904 19.008 ( -5.170 -0.073 0.000) 5.171 ======================= Grid point 168 (90/102) ======================= q-point: ( 0.25 -0.25 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( -19.952 10.100 0.000) 22.363 2.055 ( -6.984 -1.615 0.000) 7.169 2.412 ( 12.369 2.488 -0.000) 12.617 2.522 ( -1.512 -4.695 -0.000) 4.933 2.690 ( 10.682 -3.636 -0.000) 11.284 2.876 ( 5.163 -9.734 -0.000) 11.019 3.102 ( -2.190 -1.475 0.000) 2.640 3.258 ( -3.280 4.572 0.000) 5.627 3.358 ( -0.664 4.465 0.000) 4.514 3.625 ( -2.796 -1.344 0.000) 3.102 3.810 ( -4.455 -2.663 0.000) 5.190 3.887 ( 0.425 -2.652 -0.000) 2.685 4.213 ( 7.114 2.191 -0.000) 7.444 4.582 ( 0.963 8.820 0.000) 8.872 4.798 ( -1.210 5.581 0.000) 5.710 4.894 ( 5.893 3.082 -0.000) 6.650 5.361 ( 4.800 -15.732 -0.000) 16.448 5.971 ( 18.208 -0.101 -0.000) 18.208 7.559 ( -16.625 -1.304 0.000) 16.676 7.969 ( -5.666 11.233 0.000) 12.581 8.695 ( -12.312 -5.096 0.000) 13.325 8.850 ( -8.663 -9.416 -0.000) 12.795 9.348 ( 7.471 11.357 0.000) 13.594 9.483 ( 7.614 -3.142 -0.000) 8.237 9.963 ( 10.178 -0.050 -0.000) 10.178 9.974 ( 7.729 -1.638 -0.000) 7.900 13.847 ( -4.394 6.590 0.000) 7.920 13.876 ( -6.069 3.105 0.000) 6.817 14.163 ( -5.557 -5.674 -0.000) 7.942 14.382 ( -9.998 -6.803 0.000) 12.093 15.284 ( 10.316 10.971 0.000) 15.059 15.949 ( 9.900 -2.746 -0.000) 10.274 16.383 ( 14.307 4.166 -0.000) 14.901 16.465 ( 7.478 -14.776 -0.000) 16.561 17.850 ( -4.772 -0.017 0.000) 4.772 17.956 ( -2.803 4.362 0.000) 5.185 18.342 ( -4.524 -5.776 -0.000) 7.337 18.484 ( 0.699 2.982 0.000) 3.063 18.698 ( -6.575 2.242 0.000) 6.947 18.773 ( -3.882 -0.624 0.000) 3.932 18.947 ( -2.286 0.670 0.000) 2.382 19.152 ( 2.889 4.306 0.000) 5.185 ======================= Grid point 181 (91/102) ======================= q-point: (-0.53 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.868 ( -5.211 -10.243 -16.499) 20.107 1.971 ( 3.495 -12.973 -13.813) 19.270 2.464 ( 3.144 7.230 5.749) 9.758 2.517 ( 10.666 14.828 5.821) 19.171 2.687 ( -9.914 7.468 7.523) 14.514 2.753 ( -4.029 -4.940 14.077) 15.453 3.183 ( -0.463 4.443 -0.007) 4.467 3.373 ( -1.308 5.431 -3.354) 6.516 3.495 ( 6.073 0.830 -0.932) 6.200 3.649 ( 1.387 -0.064 0.789) 1.597 3.790 ( -6.695 -3.872 4.439) 8.917 4.002 ( -0.977 3.992 6.624) 7.795 4.129 ( 3.903 -7.563 -0.764) 8.545 4.507 ( -0.452 -4.273 -9.486) 10.414 4.701 ( 0.097 -7.949 -16.517) 18.331 4.862 ( 0.260 3.385 2.578) 4.262 5.060 ( -1.097 -3.790 11.558) 12.213 5.888 ( -0.036 -12.104 22.365) 25.430 7.697 ( -0.823 15.963 -16.084) 22.675 8.248 ( 2.678 4.784 -7.449) 9.249 8.687 ( -1.667 -0.037 -8.949) 9.103 8.913 ( -1.451 4.454 -1.758) 5.003 9.260 ( 2.077 -0.217 -0.431) 2.133 9.464 ( -1.953 -2.975 5.909) 6.898 9.743 ( 4.078 -6.571 5.893) 9.723 9.908 ( -2.851 -9.040 9.865) 13.681 13.805 ( -6.397 10.934 -10.880) 16.699 14.037 ( 10.170 5.602 -6.409) 13.262 14.468 ( -1.307 7.174 10.203) 12.541 14.742 ( -0.628 3.180 14.712) 15.065 15.311 ( 0.502 -2.798 -2.945) 4.093 15.359 ( 2.930 -7.926 -8.721) 12.143 15.957 ( -11.182 -11.559 3.361) 16.430 16.459 ( 6.035 -13.958 13.313) 20.211 17.906 ( 0.255 4.850 -3.858) 6.203 18.066 ( 0.642 0.200 -0.362) 0.764 18.284 ( -1.025 1.041 -4.438) 4.673 18.535 ( 0.829 -0.030 1.749) 1.936 18.758 ( 0.224 3.953 -3.805) 5.491 18.900 ( -0.864 0.678 -2.313) 2.561 19.019 ( 0.079 0.212 0.511) 0.559 19.148 ( 0.116 5.733 2.471) 6.244 ======================= Grid point 182 (92/102) ======================= q-point: (-0.53 -0.28 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( 5.194 -2.148 -17.644) 18.517 1.861 ( 8.720 -10.720 -15.715) 20.927 2.554 ( -4.576 -1.382 14.790) 15.543 2.598 ( -11.656 9.792 5.292) 16.116 2.635 ( 3.562 0.948 13.353) 13.852 2.979 ( 0.289 4.979 4.267) 6.563 3.238 ( -4.555 3.563 -6.366) 8.601 3.397 ( -4.390 3.946 2.013) 6.237 3.502 ( -3.429 -0.646 0.376) 3.510 3.629 ( -0.452 -0.905 -2.780) 2.959 3.763 ( 8.756 -1.224 2.522) 9.193 3.970 ( 1.610 -4.359 7.704) 8.997 4.151 ( -0.414 -1.278 -13.750) 13.816 4.306 ( -3.140 4.522 -2.305) 5.968 4.694 ( 8.383 -8.759 -13.333) 18.021 4.954 ( -2.655 -0.991 8.131) 8.610 4.985 ( 3.277 0.987 7.335) 8.094 5.743 ( 6.434 -6.437 27.545) 29.010 7.916 ( -9.422 10.761 -19.398) 24.101 8.270 ( -5.481 1.909 -4.299) 7.223 8.619 ( 3.462 -0.822 -18.883) 19.216 9.013 ( 3.858 -3.443 -10.118) 11.363 9.295 ( -5.884 0.125 4.636) 7.491 9.419 ( 2.170 6.581 16.116) 17.543 9.668 ( -0.323 -8.578 6.270) 10.631 9.786 ( 8.548 -3.517 11.147) 14.481 13.919 ( -5.749 12.013 -9.094) 16.127 14.152 ( -7.734 -3.103 -6.428) 10.525 14.603 ( -2.685 2.836 0.703) 3.968 14.664 ( 1.796 3.177 4.996) 6.187 15.156 ( -2.474 1.430 4.867) 5.644 15.521 ( -3.934 -13.134 -1.199) 13.763 15.719 ( 18.098 4.517 6.978) 19.916 16.312 ( 7.615 -12.742 14.104) 20.476 17.972 ( -3.252 3.148 -4.063) 6.082 18.054 ( -0.609 0.140 -0.085) 0.630 18.296 ( 2.119 -1.417 -7.126) 7.569 18.535 ( -1.075 0.554 3.105) 3.333 18.815 ( -2.730 2.113 -4.746) 5.869 18.895 ( 0.120 1.081 -3.718) 3.874 18.998 ( 1.139 -1.402 -4.341) 4.702 19.227 ( -5.466 5.391 8.891) 11.747 ======================= Grid point 197 (93/102) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 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| 1.254 ( 0.000 0.000 -19.983) 19.983 1.254 ( 0.000 0.000 -19.983) 19.983 2.808 ( 0.000 0.000 -36.382) 36.382 2.911 ( -0.000 -0.000 2.419) 2.419 2.923 ( -0.000 -0.000 17.564) 17.564 2.923 ( -0.000 -0.000 17.564) 17.564 3.264 ( -0.000 -0.000 1.144) 1.144 3.548 ( -0.000 -0.000 3.210) 3.210 3.582 ( -0.000 -0.000 3.588) 3.588 3.582 ( -0.000 -0.000 3.588) 3.588 3.764 ( -0.000 -0.000 10.081) 10.081 3.866 ( 0.000 0.000 -5.247) 5.247 4.033 ( -0.000 -0.000 6.296) 6.296 4.317 ( 0.000 0.000 -3.921) 3.921 4.317 ( 0.000 0.000 -3.921) 3.921 5.214 ( -0.000 -0.000 12.525) 12.525 5.214 ( -0.000 -0.000 12.525) 12.525 6.181 ( -0.000 -0.000 27.263) 27.263 7.703 ( 0.000 0.000 -31.688) 31.688 8.102 ( 0.000 0.000 -13.945) 13.945 8.102 ( 0.000 0.000 -13.945) 13.945 8.711 ( 0.000 0.000 -12.601) 12.601 9.619 ( -0.000 -0.000 5.213) 5.213 9.619 ( -0.000 -0.000 5.213) 5.213 9.772 ( -0.000 -0.000 13.325) 13.325 9.991 ( -0.000 -0.000 22.062) 22.062 14.035 ( 0.000 0.000 -7.730) 7.730 14.035 ( 0.000 0.000 -7.730) 7.730 14.360 ( 0.000 0.000 -16.645) 16.645 14.621 ( -0.000 -0.000 0.061) 0.061 15.489 ( -0.000 -0.000 7.373) 7.373 15.709 ( -0.000 -0.000 16.930) 16.930 15.709 ( -0.000 -0.000 16.930) 16.930 16.432 ( -0.000 -0.000 17.120) 17.120 18.010 ( 0.000 0.000 -11.693) 11.693 18.021 ( 0.000 0.000 -2.767) 2.767 18.021 ( 0.000 0.000 -2.767) 2.767 18.578 ( 0.000 0.000 -1.891) 1.891 18.796 ( 0.000 0.000 -6.190) 6.190 18.796 ( 0.000 0.000 -6.190) 6.190 18.830 ( 0.000 0.000 -2.179) 2.179 19.572 ( -0.000 -0.000 10.879) 10.879 ======================= Grid point 206 (94/102) ======================= q-point: ( 0.31 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.038 ( 12.207 19.277 0.000) 22.817 2.071 ( 3.157 7.605 0.000) 8.234 2.390 ( -7.866 -1.088 0.000) 7.941 2.491 ( 5.114 -12.039 -0.000) 13.080 2.631 ( -1.233 -8.194 -0.000) 8.286 2.647 ( -11.805 -6.282 0.000) 13.373 3.050 ( -2.603 2.984 0.000) 3.960 3.276 ( -1.860 7.387 0.000) 7.617 3.498 ( 7.657 0.579 -0.000) 7.679 3.632 ( 1.026 -1.205 -0.000) 1.582 3.764 ( -1.577 5.999 0.000) 6.203 3.806 ( -4.955 -1.622 0.000) 5.214 4.273 ( 3.156 -6.624 -0.000) 7.338 4.698 ( 1.891 2.931 0.000) 3.488 4.878 ( 2.250 0.116 -0.000) 2.253 4.953 ( -6.837 -9.917 -0.000) 12.046 5.111 ( 1.282 -6.398 -0.000) 6.526 5.967 ( -0.221 -18.757 -0.000) 18.758 7.531 ( -1.575 16.374 0.000) 16.450 8.171 ( 7.932 8.625 0.000) 11.718 8.566 ( -7.050 11.806 0.000) 13.751 8.724 ( -2.791 8.539 0.000) 8.983 9.451 ( 0.162 -8.036 -0.000) 8.037 9.560 ( 9.329 -7.708 -0.000) 12.101 9.915 ( -4.118 -6.607 -0.000) 7.785 9.944 ( -1.725 -11.858 -0.000) 11.982 13.844 ( -5.032 6.373 0.000) 8.120 13.911 ( -1.357 6.580 0.000) 6.719 14.194 ( 7.498 4.559 -0.000) 8.775 14.387 ( 7.920 8.748 0.000) 11.801 15.451 ( 3.606 -6.685 -0.000) 7.596 15.724 ( -15.205 -11.615 0.000) 19.134 16.205 ( -8.557 -12.227 -0.000) 14.924 16.581 ( 11.411 -12.481 -0.000) 16.912 17.853 ( 0.225 4.462 0.000) 4.468 18.042 ( 3.363 1.963 -0.000) 3.894 18.238 ( -4.018 5.599 0.000) 6.891 18.535 ( 2.047 -0.764 -0.000) 2.185 18.736 ( 1.591 7.238 0.000) 7.411 18.754 ( -1.281 4.672 0.000) 4.844 18.944 ( -1.035 1.624 0.000) 1.926 19.196 ( -0.143 -2.826 -0.000) 2.830 ======================= Grid point 207 (95/102) ======================= q-point: ( 0.31 0.69 -0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.071 ( 1.623 -6.187 -0.000) 6.396 2.211 ( 0.548 -8.718 -0.000) 8.735 2.362 ( -7.977 6.207 0.000) 10.107 2.396 ( -3.125 1.175 0.000) 3.339 2.505 ( 3.398 -3.736 -0.000) 5.050 2.732 ( 11.665 9.102 -0.000) 14.796 3.139 ( -1.578 9.419 0.000) 9.550 3.332 ( -8.187 2.535 0.000) 8.570 3.573 ( -3.450 -2.879 0.000) 4.494 3.665 ( 5.226 1.365 -0.000) 5.401 3.694 ( 1.464 0.657 -0.000) 1.605 3.890 ( 0.301 4.870 0.000) 4.879 4.218 ( 4.503 -2.973 -0.000) 5.396 4.471 ( -13.732 -9.479 0.000) 16.686 4.766 ( -2.538 4.442 0.000) 5.116 4.880 ( -0.454 -1.022 -0.000) 1.118 5.250 ( 17.506 -4.043 -0.000) 17.967 5.586 ( 1.497 -19.209 -0.000) 19.268 7.826 ( -2.849 16.878 0.000) 17.117 8.260 ( -13.176 1.885 0.000) 13.310 8.765 ( 6.873 11.581 0.000) 13.467 8.889 ( 0.845 7.742 0.000) 7.788 9.327 ( -1.720 -7.165 -0.000) 7.368 9.480 ( 2.159 -11.848 -0.000) 12.043 9.720 ( 3.150 -7.072 -0.000) 7.742 9.756 ( 1.552 -4.761 -0.000) 5.008 13.882 ( -6.043 9.084 0.000) 10.910 13.986 ( -5.603 8.111 0.000) 9.858 14.533 ( 11.018 8.156 -0.000) 13.709 14.645 ( 1.536 -3.395 -0.000) 3.727 15.173 ( -15.033 -10.443 0.000) 18.304 15.450 ( 2.155 8.693 0.000) 8.956 15.911 ( 8.699 -15.035 -0.000) 17.370 16.494 ( 9.326 -16.863 -0.000) 19.269 17.940 ( -0.545 4.278 0.000) 4.312 18.050 ( -3.505 -0.116 0.000) 3.507 18.330 ( 1.692 4.867 0.000) 5.153 18.521 ( -0.009 -2.861 -0.000) 2.861 18.819 ( -2.094 4.400 0.000) 4.873 18.913 ( 0.082 2.274 0.000) 2.276 18.942 ( -1.130 6.113 0.000) 6.216 19.108 ( -4.027 -1.254 0.000) 4.218 ======================= Grid point 209 (96/102) ======================= q-point: ( 0.31 0.69 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.103 ( 1.326 -3.315 -0.000) 3.570 2.154 ( 10.936 1.844 -0.000) 11.091 2.195 ( -18.533 10.149 0.000) 21.130 2.487 ( 4.871 -6.614 -0.000) 8.215 2.500 ( 7.889 -2.195 -0.000) 8.189 2.886 ( -4.690 -7.172 -0.000) 8.569 3.179 ( -5.263 3.089 0.000) 6.102 3.305 ( -1.526 8.019 0.000) 8.163 3.416 ( -4.741 0.469 0.000) 4.765 3.692 ( -2.803 -2.304 0.000) 3.629 3.862 ( 2.213 2.616 0.000) 3.426 3.865 ( 1.647 -4.806 -0.000) 5.081 4.131 ( -2.607 -2.275 0.000) 3.460 4.472 ( 8.260 10.983 0.000) 13.742 4.819 ( -0.888 4.028 0.000) 4.125 4.847 ( -0.053 -0.526 -0.000) 0.528 5.272 ( 4.011 -17.379 -0.000) 17.836 5.584 ( 19.849 -1.282 -0.000) 19.890 7.915 ( -18.182 -1.296 0.000) 18.228 8.075 ( -4.844 14.473 0.000) 15.262 8.904 ( -8.131 -2.727 0.000) 8.576 9.028 ( -8.668 -8.665 0.000) 12.257 9.178 ( 9.330 11.112 0.000) 14.510 9.345 ( 5.834 -5.146 -0.000) 7.780 9.776 ( 8.083 -2.948 -0.000) 8.604 9.800 ( 9.163 -1.626 -0.000) 9.306 13.954 ( -6.093 9.008 0.000) 10.875 14.009 ( -7.033 5.777 0.000) 9.101 14.335 ( -10.751 -7.828 0.000) 13.299 14.589 ( -9.642 -7.158 0.000) 12.009 15.083 ( 8.504 11.717 0.000) 14.478 15.748 ( 9.174 -5.376 -0.000) 10.633 16.043 ( 18.906 5.869 -0.000) 19.796 16.306 ( 8.339 -18.036 -0.000) 19.870 17.951 ( -5.044 -0.295 0.000) 5.052 18.001 ( -1.634 4.076 0.000) 4.391 18.417 ( -2.820 -4.487 -0.000) 5.299 18.455 ( 2.017 3.245 0.000) 3.821 18.824 ( -5.201 2.950 0.000) 5.980 18.856 ( -4.053 -0.105 0.000) 4.054 19.006 ( -3.723 -0.373 0.000) 3.742 19.101 ( 2.086 4.601 0.000) 5.052 ======================= Grid point 224 (97/102) ======================= q-point: (-0.46 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( -3.427 -6.108 -17.897) 19.219 1.733 ( 3.133 -9.261 -16.941) 19.560 2.550 ( 1.850 2.022 15.157) 15.403 2.611 ( -2.060 -4.183 17.635) 18.241 2.786 ( 2.769 10.091 0.727) 10.489 2.948 ( -3.209 13.083 5.662) 14.612 3.285 ( 0.186 4.640 -7.075) 8.463 3.460 ( 0.661 2.369 1.311) 2.787 3.535 ( 1.606 2.669 -1.643) 3.522 3.620 ( 1.545 -3.492 -1.703) 4.181 3.681 ( -4.174 -5.738 4.601) 8.457 3.942 ( 1.019 -5.204 7.717) 9.363 4.134 ( 0.211 4.722 -14.369) 15.126 4.431 ( -1.031 -2.865 -5.926) 6.663 4.526 ( 0.905 -8.834 -13.713) 16.337 4.941 ( 0.250 3.731 8.009) 8.839 5.004 ( -0.495 -1.834 10.411) 10.583 5.674 ( 0.007 -8.437 29.828) 30.999 8.026 ( -0.632 16.207 -19.231) 25.158 8.317 ( 1.699 2.120 -8.807) 9.217 8.584 ( -1.197 -9.449 -18.520) 20.826 8.963 ( -0.127 0.907 -11.112) 11.150 9.339 ( 3.556 7.240 9.278) 12.294 9.456 ( -7.196 1.754 12.862) 14.842 9.617 ( 7.275 -5.724 9.163) 13.025 9.716 ( -3.361 -9.838 11.027) 15.155 14.045 ( -6.387 11.836 -9.941) 16.725 14.146 ( 8.506 4.702 -7.714) 12.408 14.590 ( -3.251 3.813 1.960) 5.380 14.713 ( 1.381 -5.490 2.757) 6.296 15.256 ( -8.695 2.027 -2.662) 9.317 15.349 ( 13.844 2.919 10.516) 17.628 15.703 ( -7.578 -13.554 3.578) 15.935 16.193 ( 2.201 -11.042 17.418) 20.740 18.004 ( -0.005 4.576 -3.140) 5.549 18.065 ( 0.198 -0.213 -1.099) 1.137 18.270 ( -0.218 -2.099 -8.183) 8.451 18.545 ( 0.129 0.773 3.578) 3.663 18.839 ( 0.288 3.928 -5.305) 6.607 18.904 ( -0.540 -0.106 -3.612) 3.654 18.981 ( 0.167 -2.694 -5.242) 5.896 19.285 ( 0.020 5.775 10.123) 11.655 ======================= Grid point 248 (98/102) ======================= q-point: ( 0.38 0.62 -0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( -0.726 -5.827 -0.000) 5.872 2.182 ( 1.909 -11.360 -0.000) 11.519 2.373 ( -3.374 -1.537 0.000) 3.707 2.455 ( 8.235 9.802 0.000) 12.802 2.480 ( 5.751 0.042 -0.000) 5.751 2.671 ( -13.209 7.651 0.000) 15.264 3.178 ( -1.960 8.539 0.000) 8.761 3.405 ( 1.274 4.091 0.000) 4.285 3.524 ( 7.896 1.876 -0.000) 8.116 3.636 ( -3.080 1.818 0.000) 3.577 3.747 ( -5.651 -4.318 0.000) 7.112 3.886 ( 0.226 3.920 0.000) 3.927 4.143 ( 2.752 -3.580 -0.000) 4.515 4.651 ( 1.310 -7.300 -0.000) 7.416 4.849 ( -2.656 -0.270 0.000) 2.670 4.873 ( 1.349 -0.503 -0.000) 1.440 5.000 ( -1.119 -4.530 -0.000) 4.666 5.570 ( 0.056 -20.216 -0.000) 20.216 7.879 ( -2.244 17.786 0.000) 17.927 8.322 ( 7.911 5.997 -0.000) 9.927 8.773 ( -7.768 8.565 0.000) 11.563 8.906 ( -3.215 9.265 0.000) 9.807 9.317 ( 1.338 -5.007 -0.000) 5.183 9.374 ( 7.978 -10.552 -0.000) 13.229 9.718 ( -2.215 -10.143 -0.000) 10.382 9.765 ( -1.683 -8.127 -0.000) 8.300 14.010 ( -5.618 9.650 0.000) 11.166 14.063 ( -0.096 8.116 0.000) 8.116 14.333 ( 7.472 8.946 0.000) 11.656 14.548 ( 3.980 6.690 0.000) 7.784 15.326 ( 11.008 -5.322 -0.000) 12.227 15.488 ( -15.617 -11.322 0.000) 19.289 15.968 ( -13.274 -10.907 0.000) 17.181 16.273 ( 12.290 -17.467 -0.000) 21.358 17.946 ( -0.206 4.670 0.000) 4.675 18.069 ( 1.852 0.735 -0.000) 1.993 18.338 ( -2.705 4.191 0.000) 4.988 18.505 ( 1.606 -2.156 -0.000) 2.688 18.848 ( -0.849 4.284 0.000) 4.367 18.877 ( 2.264 5.585 0.000) 6.026 18.985 ( -1.760 3.067 0.000) 3.536 19.150 ( 0.109 -1.678 -0.000) 1.681 ======================= Grid point 250 (99/102) ======================= q-point: ( 0.38 0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.973 ( 5.699 -2.830 -0.000) 6.363 2.037 ( 4.282 -7.468 -0.000) 8.609 2.378 ( 4.076 -1.139 -0.000) 4.232 2.397 ( 3.194 -4.765 -0.000) 5.736 2.566 ( -17.127 11.702 0.000) 20.743 2.931 ( 2.103 5.763 0.000) 6.135 3.330 ( -1.038 8.208 0.000) 8.273 3.332 ( -9.714 -0.793 0.000) 9.747 3.510 ( -3.399 -1.891 0.000) 3.890 3.686 ( 4.287 0.383 -0.000) 4.304 3.753 ( 5.344 3.950 -0.000) 6.646 3.840 ( 0.525 -8.586 -0.000) 8.602 4.316 ( -12.928 -5.435 0.000) 14.024 4.318 ( 5.842 11.566 0.000) 12.958 4.837 ( -1.070 2.386 0.000) 2.615 4.857 ( -0.549 -1.137 -0.000) 1.263 5.184 ( 19.006 -2.288 -0.000) 19.143 5.201 ( 2.825 -18.265 -0.000) 18.482 8.164 ( -3.855 15.877 0.000) 16.338 8.267 ( -15.394 -0.934 0.000) 15.422 8.976 ( 9.385 8.853 -0.000) 12.901 9.017 ( -3.262 2.281 0.000) 3.980 9.194 ( -6.783 -5.417 0.000) 8.681 9.251 ( 3.676 -8.034 -0.000) 8.835 9.621 ( 7.781 -2.932 -0.000) 8.315 9.645 ( 4.619 -5.926 -0.000) 7.514 14.087 ( -6.776 10.090 0.000) 12.154 14.151 ( -6.419 7.217 0.000) 9.659 14.543 ( -8.073 -4.972 0.000) 9.481 14.668 ( 4.169 2.696 -0.000) 4.964 15.049 ( -7.539 1.217 0.000) 7.636 15.600 ( 11.193 -15.054 -0.000) 18.759 15.672 ( 9.652 11.656 0.000) 15.133 16.124 ( 9.737 -18.880 -0.000) 21.243 18.024 ( -0.675 3.793 0.000) 3.852 18.043 ( -3.608 -0.480 0.000) 3.640 18.413 ( 1.794 3.182 0.000) 3.652 18.456 ( -1.006 -3.294 -0.000) 3.444 18.894 ( -1.964 2.974 0.000) 3.564 18.923 ( -2.174 0.028 0.000) 2.175 19.071 ( 0.711 5.021 0.000) 5.071 19.089 ( -3.703 -0.778 0.000) 3.784 ======================= Grid point 267 (100/102) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 0.000 0.000 -18.204) 18.204 1.634 ( 0.000 0.000 -18.204) 18.204 2.567 ( -0.000 -0.000 17.795) 17.795 2.567 ( -0.000 -0.000 17.795) 17.795 2.897 ( 0.000 0.000 -1.433) 1.433 3.125 ( -0.000 -0.000 6.478) 6.478 3.341 ( 0.000 0.000 -11.345) 11.345 3.492 ( -0.000 -0.000 2.343) 2.343 3.528 ( -0.000 -0.000 1.888) 1.888 3.528 ( -0.000 -0.000 1.888) 1.888 3.654 ( -0.000 -0.000 0.367) 0.367 3.893 ( -0.000 -0.000 7.815) 7.815 4.211 ( 0.000 0.000 -29.584) 29.584 4.401 ( 0.000 0.000 -4.355) 4.355 4.401 ( 0.000 0.000 -4.355) 4.355 4.985 ( -0.000 -0.000 9.820) 9.820 4.985 ( -0.000 -0.000 9.820) 9.820 5.581 ( -0.000 -0.000 33.332) 33.332 8.338 ( 0.000 0.000 -9.193) 9.193 8.338 ( 0.000 0.000 -9.193) 9.193 8.338 ( 0.000 0.000 -32.299) 32.299 8.970 ( 0.000 0.000 -13.480) 13.480 9.505 ( -0.000 -0.000 13.653) 13.653 9.514 ( -0.000 -0.000 26.373) 26.373 9.524 ( -0.000 -0.000 3.986) 3.986 9.524 ( -0.000 -0.000 3.986) 3.986 14.200 ( 0.000 0.000 -8.191) 8.191 14.200 ( 0.000 0.000 -8.191) 8.191 14.609 ( 0.000 0.000 -7.086) 7.086 14.629 ( 0.000 0.000 -0.932) 0.932 15.391 ( -0.000 -0.000 13.925) 13.925 15.391 ( -0.000 -0.000 13.925) 13.925 15.456 ( 0.000 0.000 -5.700) 5.700 16.070 ( -0.000 -0.000 19.196) 19.196 18.062 ( 0.000 0.000 -1.355) 1.355 18.062 ( 0.000 0.000 -1.355) 1.355 18.236 ( 0.000 0.000 -10.882) 10.882 18.555 ( -0.000 -0.000 4.214) 4.214 18.902 ( 0.000 0.000 -4.062) 4.062 18.902 ( 0.000 0.000 -4.062) 4.062 18.931 ( 0.000 0.000 -7.930) 7.930 19.347 ( -0.000 -0.000 11.734) 11.734 ======================= Grid point 292 (101/102) ======================= q-point: ( 0.44 0.56 -0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( -1.951 -5.401 -0.000) 5.742 1.966 ( 2.003 -8.307 -0.000) 8.545 2.341 ( -0.523 -1.358 -0.000) 1.455 2.364 ( 0.200 -3.713 -0.000) 3.719 2.799 ( 10.152 14.679 0.000) 17.847 2.863 ( -11.128 9.461 0.000) 14.607 3.342 ( 0.288 7.004 0.000) 7.010 3.445 ( 2.228 0.662 -0.000) 2.324 3.556 ( 6.430 0.207 -0.000) 6.434 3.611 ( -9.340 -6.800 0.000) 11.553 3.708 ( -0.633 2.439 0.000) 2.519 3.818 ( 2.139 -7.158 -0.000) 7.471 4.259 ( -0.069 12.347 0.000) 12.348 4.511 ( 0.299 -5.304 -0.000) 5.313 4.859 ( 2.125 0.675 -0.000) 2.229 4.862 ( 0.239 -0.401 -0.000) 0.467 4.927 ( -3.198 -2.783 0.000) 4.239 5.165 ( 0.528 -19.120 -0.000) 19.127 8.230 ( -2.646 15.996 0.000) 16.213 8.408 ( 4.970 2.623 -0.000) 5.620 8.908 ( -5.685 4.638 0.000) 7.337 9.062 ( -1.230 0.983 0.000) 1.574 9.172 ( 3.983 -3.974 -0.000) 5.626 9.251 ( 2.138 -1.668 -0.000) 2.711 9.548 ( -1.904 -6.302 -0.000) 6.584 9.595 ( 0.393 -8.313 -0.000) 8.322 14.203 ( -3.184 8.304 0.000) 8.894 14.220 ( 1.334 6.737 0.000) 6.867 14.535 ( 5.339 9.898 0.000) 11.246 14.639 ( -2.883 2.155 0.000) 3.599 15.250 ( 16.092 -2.003 -0.000) 16.217 15.294 ( -14.522 -6.835 0.000) 16.050 15.780 ( -13.515 -7.202 0.000) 15.314 15.911 ( 11.363 -16.921 -0.000) 20.382 18.034 ( -0.418 3.662 0.000) 3.686 18.075 ( 0.729 0.058 -0.000) 0.731 18.404 ( -1.292 2.273 0.000) 2.614 18.456 ( 1.058 -2.364 -0.000) 2.590 18.918 ( -0.594 2.482 0.000) 2.552 18.935 ( 0.915 1.013 0.000) 1.365 19.073 ( -0.670 4.353 0.000) 4.404 19.127 ( 0.321 -0.644 -0.000) 0.720 ======================= Grid point 336 (102/102) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.878 ( 0.000 0.000 0.000) 0.000 1.878 ( 0.000 0.000 0.000) 0.000 2.326 ( 0.000 0.000 0.000) 0.000 2.326 ( 0.000 0.000 0.000) 0.000 2.976 ( -0.000 0.000 0.000) 0.000 2.976 ( -0.000 0.000 0.000) 0.000 3.452 ( 0.000 0.000 0.000) 0.000 3.452 ( 0.000 0.000 0.000) 0.000 3.509 ( 0.000 -0.000 0.000) 0.000 3.509 ( 0.000 0.000 0.000) 0.000 3.738 ( 0.000 0.000 0.000) 0.000 3.738 ( 0.000 -0.000 0.000) 0.000 4.456 ( 0.000 0.000 0.000) 0.000 4.456 ( 0.000 0.000 0.000) 0.000 4.875 ( 0.000 0.000 0.000) 0.000 4.875 ( 0.000 -0.000 0.000) 0.000 4.889 ( 0.000 0.000 0.000) 0.000 4.889 ( 0.000 0.000 0.000) 0.000 8.434 ( 0.000 0.000 0.000) 0.000 8.434 ( 0.000 -0.000 0.000) 0.000 8.956 ( 0.000 0.000 0.000) 0.000 8.956 ( 0.000 0.000 0.000) 0.000 9.237 ( 0.000 0.000 0.000) 0.000 9.237 ( 0.000 0.000 0.000) 0.000 9.481 ( 0.000 0.000 0.000) 0.000 9.481 ( 0.000 0.000 0.000) 0.000 14.297 ( 0.000 0.000 0.000) 0.000 14.297 ( -0.000 -0.000 0.000) 0.000 14.652 ( 0.000 0.000 0.000) 0.000 14.652 ( 0.000 0.000 0.000) 0.000 15.235 ( -0.000 -0.000 0.000) 0.000 15.235 ( 0.000 0.000 0.000) 0.000 15.701 ( 0.000 -0.000 0.000) 0.000 15.701 ( 0.000 0.000 0.000) 0.000 18.075 ( 0.000 0.000 0.000) 0.000 18.075 ( 0.000 -0.000 0.000) 0.000 18.428 ( 0.000 -0.000 0.000) 0.000 18.428 ( 0.000 0.000 0.000) 0.000 18.943 ( 0.000 0.000 0.000) 0.000 18.943 ( 0.000 -0.000 0.000) 0.000 19.121 ( 0.000 -0.000 0.000) 0.000 19.121 ( 0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/26880 10.0 5324.021 5324.021 3639.197 0.000 -0.000 0.000 3/26880 20.0 848.115 848.115 832.826 0.000 -0.000 0.000 3/26880 30.0 314.774 314.774 322.559 0.000 -0.000 0.000 3/26880 40.0 175.089 175.089 180.717 0.000 -0.000 0.000 3/26880 50.0 116.986 116.986 121.195 0.000 -0.000 0.000 3/26880 60.0 86.182 86.182 89.625 0.000 -0.000 0.000 3/26880 70.0 67.467 67.467 70.460 0.000 -0.000 0.000 3/26880 80.0 55.069 55.069 57.764 0.000 -0.000 0.000 3/26880 90.0 46.340 46.340 48.815 0.000 -0.000 0.000 3/26880 100.0 39.907 39.907 42.205 0.000 -0.000 0.000 3/26880 110.0 34.994 34.994 37.141 0.000 -0.000 0.000 3/26880 120.0 31.131 31.131 33.147 0.000 -0.000 0.000 3/26880 130.0 28.023 28.023 29.922 0.000 -0.000 0.000 3/26880 140.0 25.473 25.473 27.267 0.000 -0.000 0.000 3/26880 150.0 23.345 23.345 25.045 0.000 -0.000 0.000 3/26880 160.0 21.546 21.546 23.160 0.000 -0.000 0.000 3/26880 170.0 20.005 20.005 21.541 0.000 -0.000 0.000 3/26880 180.0 18.671 18.671 20.136 0.000 -0.000 0.000 3/26880 190.0 17.506 17.506 18.907 0.000 -0.000 0.000 3/26880 200.0 16.480 16.480 17.821 0.000 -0.000 0.000 3/26880 210.0 15.570 15.570 16.856 0.000 -0.000 0.000 3/26880 220.0 14.757 14.757 15.992 0.000 -0.000 0.000 3/26880 230.0 14.026 14.026 15.215 0.000 -0.000 0.000 3/26880 240.0 13.366 13.366 14.512 0.000 -0.000 0.000 3/26880 250.0 12.767 12.767 13.872 0.000 -0.000 0.000 3/26880 260.0 12.220 12.220 13.288 0.000 -0.000 0.000 3/26880 270.0 11.720 11.720 12.752 0.000 -0.000 0.000 3/26880 280.0 11.259 11.259 12.259 0.000 -0.000 0.000 3/26880 290.0 10.835 10.835 11.804 0.000 -0.000 0.000 3/26880 300.0 10.442 10.442 11.382 0.000 -0.000 0.000 3/26880 310.0 10.077 10.077 10.990 0.000 -0.000 0.000 3/26880 320.0 9.738 9.738 10.624 0.000 -0.000 0.000 3/26880 330.0 9.421 9.421 10.283 0.000 -0.000 0.000 3/26880 340.0 9.125 9.125 9.964 0.000 -0.000 0.000 3/26880 350.0 8.847 8.847 9.664 0.000 -0.000 0.000 3/26880 360.0 8.586 8.586 9.382 0.000 -0.000 0.000 3/26880 370.0 8.340 8.340 9.116 0.000 -0.000 0.000 3/26880 380.0 8.108 8.108 8.866 0.000 -0.000 0.000 3/26880 390.0 7.889 7.889 8.629 0.000 -0.000 0.000 3/26880 400.0 7.682 7.682 8.404 0.000 -0.000 0.000 3/26880 410.0 7.486 7.486 8.192 0.000 -0.000 0.000 3/26880 420.0 7.299 7.299 7.990 0.000 -0.000 0.000 3/26880 430.0 7.122 7.122 7.797 0.000 -0.000 0.000 3/26880 440.0 6.953 6.953 7.614 0.000 -0.000 0.000 3/26880 450.0 6.793 6.793 7.440 0.000 -0.000 0.000 3/26880 460.0 6.639 6.639 7.273 0.000 -0.000 0.000 3/26880 470.0 6.493 6.493 7.114 0.000 -0.000 0.000 3/26880 480.0 6.353 6.353 6.962 0.000 -0.000 0.000 3/26880 490.0 6.219 6.219 6.816 0.000 -0.000 0.000 3/26880 500.0 6.090 6.090 6.677 0.000 -0.000 0.000 3/26880 510.0 5.967 5.967 6.543 0.000 -0.000 0.000 3/26880 520.0 5.849 5.849 6.414 0.000 -0.000 0.000 3/26880 530.0 5.735 5.735 6.290 0.000 -0.000 0.000 3/26880 540.0 5.626 5.626 6.171 0.000 -0.000 0.000 3/26880 550.0 5.521 5.521 6.057 0.000 -0.000 0.000 3/26880 560.0 5.420 5.420 5.947 0.000 -0.000 0.000 3/26880 570.0 5.323 5.323 5.841 0.000 -0.000 0.000 3/26880 580.0 5.229 5.229 5.738 0.000 -0.000 0.000 3/26880 590.0 5.138 5.138 5.639 0.000 -0.000 0.000 3/26880 600.0 5.051 5.051 5.544 0.000 -0.000 0.000 3/26880 610.0 4.966 4.966 5.451 0.000 -0.000 0.000 3/26880 620.0 4.884 4.884 5.362 0.000 -0.000 0.000 3/26880 630.0 4.805 4.805 5.276 0.000 -0.000 0.000 3/26880 640.0 4.729 4.729 5.192 0.000 -0.000 0.000 3/26880 650.0 4.654 4.654 5.111 0.000 -0.000 0.000 3/26880 660.0 4.583 4.583 5.033 0.000 -0.000 0.000 3/26880 670.0 4.513 4.513 4.957 0.000 -0.000 0.000 3/26880 680.0 4.446 4.446 4.883 0.000 -0.000 0.000 3/26880 690.0 4.380 4.380 4.811 0.000 -0.000 0.000 3/26880 700.0 4.316 4.316 4.742 0.000 -0.000 0.000 3/26880 710.0 4.255 4.255 4.674 0.000 -0.000 0.000 3/26880 720.0 4.195 4.195 4.608 0.000 -0.000 0.000 3/26880 730.0 4.136 4.136 4.545 0.000 -0.000 0.000 3/26880 740.0 4.080 4.080 4.483 0.000 -0.000 0.000 3/26880 750.0 4.025 4.025 4.422 0.000 -0.000 0.000 3/26880 760.0 3.971 3.971 4.364 0.000 -0.000 0.000 3/26880 770.0 3.919 3.919 4.306 0.000 -0.000 0.000 3/26880 780.0 3.868 3.868 4.251 0.000 -0.000 0.000 3/26880 790.0 3.818 3.818 4.196 0.000 -0.000 0.000 3/26880 800.0 3.770 3.770 4.143 0.000 -0.000 0.000 3/26880 810.0 3.723 3.723 4.092 0.000 -0.000 0.000 3/26880 820.0 3.677 3.677 4.042 0.000 -0.000 0.000 3/26880 830.0 3.632 3.632 3.993 0.000 -0.000 0.000 3/26880 840.0 3.588 3.588 3.945 0.000 -0.000 0.000 3/26880 850.0 3.546 3.546 3.898 0.000 -0.000 0.000 3/26880 860.0 3.504 3.504 3.852 0.000 -0.000 0.000 3/26880 870.0 3.463 3.463 3.808 0.000 -0.000 0.000 3/26880 880.0 3.424 3.424 3.764 0.000 -0.000 0.000 3/26880 890.0 3.385 3.385 3.722 0.000 -0.000 0.000 3/26880 900.0 3.347 3.347 3.680 0.000 -0.000 0.000 3/26880 910.0 3.310 3.310 3.639 0.000 -0.000 0.000 3/26880 920.0 3.273 3.273 3.599 0.000 -0.000 0.000 3/26880 930.0 3.238 3.238 3.561 0.000 -0.000 0.000 3/26880 940.0 3.203 3.203 3.522 0.000 -0.000 0.000 3/26880 950.0 3.169 3.169 3.485 0.000 -0.000 0.000 3/26880 960.0 3.136 3.136 3.449 0.000 -0.000 0.000 3/26880 970.0 3.103 3.103 3.413 0.000 -0.000 0.000 3/26880 980.0 3.071 3.071 3.378 0.000 -0.000 0.000 3/26880 990.0 3.040 3.040 3.344 0.000 -0.000 0.000 3/26880 1000.0 3.009 3.009 3.310 0.000 -0.000 0.000 3/26880 Thermal conductivity related properties were written into "kappa-m1880.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:18:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|