----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:41:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4mm (107) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.188854930000001 2.188854930000001 5.256536895000000 b 2.188854930000001 -2.188854930000001 5.256536895000000 c 2.188854930000001 2.188854930000001 -5.256536895000000 Atomic positions (fractional): *1 K 0.56334326478607 0.56334326478607 0.00000000000000 39.098 *2 O 0.16918583876024 0.16918583876024 0.00000000000000 15.999 *3 O 0.82931053362736 0.82931053362736 0.00000000000000 15.999 *4 Na 0.77203019469644 0.27203019469644 0.50000000000000 22.990 5 Na 0.27203019469644 0.77203019469644 0.50000000000000 22.990 *6 Cu 0.99903880343342 0.99903880343342 0.00000000000000 63.546 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.377709860000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.377709860000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.513073790000000 Atomic positions (fractional): *1 K 0.50000000000000 0.50000000000000 0.06334326478607 39.098 > 1 2 K 0.00000000000000 0.00000000000000 0.56334326478607 39.098 > 1 *3 O 0.00000000000000 0.00000000000000 0.16918583876024 15.999 > 2 *4 O 0.50000000000000 0.50000000000000 0.32931053362736 15.999 > 3 5 O 0.50000000000000 0.50000000000000 0.66918583876024 15.999 > 2 6 O 0.00000000000000 0.00000000000000 0.82931053362736 15.999 > 3 *7 Na 0.00000000000000 0.50000000000000 0.27203019469644 22.990 > 4 8 Na 0.50000000000000 0.00000000000000 0.27203019469644 22.990 > 5 9 Na 0.50000000000000 0.00000000000000 0.77203019469644 22.990 > 4 10 Na 0.00000000000000 0.50000000000000 0.77203019469644 22.990 > 5 *11 Cu 0.50000000000000 0.50000000000000 0.49903880343342 63.546 > 6 12 Cu 0.00000000000000 0.00000000000000 0.99903880343342 63.546 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.133129580000004 0.000000000000000 0.000000000000000 b 0.000000000000000 13.133129580000004 0.000000000000000 c 0.000000000000000 0.000000000000000 10.513073790000000 Atomic positions (fractional): *1 K 0.16666666666667 0.16666666666667 0.06334326478607 39.098 > 1 2 K 0.50000000000000 0.16666666666667 0.06334326478607 39.098 > 1 3 K 0.83333333333333 0.16666666666667 0.06334326478607 39.098 > 1 4 K 0.16666666666667 0.50000000000000 0.06334326478607 39.098 > 1 5 K 0.50000000000000 0.50000000000000 0.06334326478607 39.098 > 1 6 K 0.83333333333333 0.50000000000000 0.06334326478607 39.098 > 1 7 K 0.16666666666667 0.83333333333333 0.06334326478607 39.098 > 1 8 K 0.50000000000000 0.83333333333333 0.06334326478607 39.098 > 1 9 K 0.83333333333333 0.83333333333333 0.06334326478607 39.098 > 1 10 K 0.00000000000000 0.00000000000000 0.56334326478607 39.098 > 1 11 K 0.33333333333333 0.00000000000000 0.56334326478607 39.098 > 1 12 K 0.66666666666667 0.00000000000000 0.56334326478607 39.098 > 1 13 K 0.00000000000000 0.33333333333333 0.56334326478607 39.098 > 1 14 K 0.33333333333333 0.33333333333333 0.56334326478607 39.098 > 1 15 K 0.66666666666667 0.33333333333333 0.56334326478607 39.098 > 1 16 K 0.00000000000000 0.66666666666667 0.56334326478607 39.098 > 1 17 K 0.33333333333333 0.66666666666667 0.56334326478607 39.098 > 1 18 K 0.66666666666667 0.66666666666667 0.56334326478607 39.098 > 1 *19 O 0.00000000000000 0.00000000000000 0.16918583876024 15.999 > 2 20 O 0.33333333333333 0.00000000000000 0.16918583876024 15.999 > 2 21 O 0.66666666666667 0.00000000000000 0.16918583876024 15.999 > 2 22 O 0.00000000000000 0.33333333333333 0.16918583876024 15.999 > 2 23 O 0.33333333333333 0.33333333333333 0.16918583876024 15.999 > 2 24 O 0.66666666666667 0.33333333333333 0.16918583876024 15.999 > 2 25 O 0.00000000000000 0.66666666666667 0.16918583876024 15.999 > 2 26 O 0.33333333333333 0.66666666666667 0.16918583876024 15.999 > 2 27 O 0.66666666666667 0.66666666666667 0.16918583876024 15.999 > 2 *28 O 0.16666666666667 0.16666666666667 0.32931053362736 15.999 > 3 29 O 0.50000000000000 0.16666666666667 0.32931053362736 15.999 > 3 30 O 0.83333333333333 0.16666666666667 0.32931053362736 15.999 > 3 31 O 0.16666666666667 0.50000000000000 0.32931053362736 15.999 > 3 32 O 0.50000000000000 0.50000000000000 0.32931053362736 15.999 > 3 33 O 0.83333333333333 0.50000000000000 0.32931053362736 15.999 > 3 34 O 0.16666666666667 0.83333333333333 0.32931053362736 15.999 > 3 35 O 0.50000000000000 0.83333333333333 0.32931053362736 15.999 > 3 36 O 0.83333333333333 0.83333333333333 0.32931053362736 15.999 > 3 37 O 0.16666666666667 0.16666666666667 0.66918583876024 15.999 > 2 38 O 0.50000000000000 0.16666666666667 0.66918583876024 15.999 > 2 39 O 0.83333333333333 0.16666666666667 0.66918583876024 15.999 > 2 40 O 0.16666666666667 0.50000000000000 0.66918583876024 15.999 > 2 41 O 0.50000000000000 0.50000000000000 0.66918583876024 15.999 > 2 42 O 0.83333333333333 0.50000000000000 0.66918583876024 15.999 > 2 43 O 0.16666666666667 0.83333333333333 0.66918583876024 15.999 > 2 44 O 0.50000000000000 0.83333333333333 0.66918583876024 15.999 > 2 45 O 0.83333333333333 0.83333333333333 0.66918583876024 15.999 > 2 46 O 0.00000000000000 0.00000000000000 0.82931053362736 15.999 > 3 47 O 0.33333333333333 0.00000000000000 0.82931053362736 15.999 > 3 48 O 0.66666666666667 0.00000000000000 0.82931053362736 15.999 > 3 49 O 0.00000000000000 0.33333333333333 0.82931053362736 15.999 > 3 50 O 0.33333333333333 0.33333333333333 0.82931053362736 15.999 > 3 51 O 0.66666666666667 0.33333333333333 0.82931053362736 15.999 > 3 52 O 0.00000000000000 0.66666666666667 0.82931053362736 15.999 > 3 53 O 0.33333333333333 0.66666666666667 0.82931053362736 15.999 > 3 54 O 0.66666666666667 0.66666666666667 0.82931053362736 15.999 > 3 *55 Na 0.00000000000000 0.16666666666667 0.27203019469644 22.990 > 4 56 Na 0.33333333333333 0.16666666666667 0.27203019469644 22.990 > 4 57 Na 0.66666666666667 0.16666666666667 0.27203019469644 22.990 > 4 58 Na 0.00000000000000 0.50000000000000 0.27203019469644 22.990 > 4 59 Na 0.33333333333333 0.50000000000000 0.27203019469644 22.990 > 4 60 Na 0.66666666666667 0.50000000000000 0.27203019469644 22.990 > 4 61 Na 0.00000000000000 0.83333333333333 0.27203019469644 22.990 > 4 62 Na 0.33333333333333 0.83333333333333 0.27203019469644 22.990 > 4 63 Na 0.66666666666667 0.83333333333333 0.27203019469644 22.990 > 4 64 Na 0.16666666666667 0.00000000000000 0.27203019469644 22.990 > 5 65 Na 0.50000000000000 0.00000000000000 0.27203019469644 22.990 > 5 66 Na 0.83333333333333 0.00000000000000 0.27203019469644 22.990 > 5 67 Na 0.16666666666667 0.33333333333333 0.27203019469644 22.990 > 5 68 Na 0.50000000000000 0.33333333333333 0.27203019469644 22.990 > 5 69 Na 0.83333333333333 0.33333333333333 0.27203019469644 22.990 > 5 70 Na 0.16666666666667 0.66666666666667 0.27203019469644 22.990 > 5 71 Na 0.50000000000000 0.66666666666667 0.27203019469644 22.990 > 5 72 Na 0.83333333333333 0.66666666666667 0.27203019469644 22.990 > 5 73 Na 0.16666666666667 0.00000000000000 0.77203019469644 22.990 > 4 74 Na 0.50000000000000 0.00000000000000 0.77203019469644 22.990 > 4 75 Na 0.83333333333333 0.00000000000000 0.77203019469644 22.990 > 4 76 Na 0.16666666666667 0.33333333333333 0.77203019469644 22.990 > 4 77 Na 0.50000000000000 0.33333333333333 0.77203019469644 22.990 > 4 78 Na 0.83333333333333 0.33333333333333 0.77203019469644 22.990 > 4 79 Na 0.16666666666667 0.66666666666667 0.77203019469644 22.990 > 4 80 Na 0.50000000000000 0.66666666666667 0.77203019469644 22.990 > 4 81 Na 0.83333333333333 0.66666666666667 0.77203019469644 22.990 > 4 82 Na 0.00000000000000 0.16666666666667 0.77203019469644 22.990 > 5 83 Na 0.33333333333333 0.16666666666667 0.77203019469644 22.990 > 5 84 Na 0.66666666666667 0.16666666666667 0.77203019469644 22.990 > 5 85 Na 0.00000000000000 0.50000000000000 0.77203019469644 22.990 > 5 86 Na 0.33333333333333 0.50000000000000 0.77203019469644 22.990 > 5 87 Na 0.66666666666667 0.50000000000000 0.77203019469644 22.990 > 5 88 Na 0.00000000000000 0.83333333333333 0.77203019469644 22.990 > 5 89 Na 0.33333333333333 0.83333333333333 0.77203019469644 22.990 > 5 90 Na 0.66666666666667 0.83333333333333 0.77203019469644 22.990 > 5 *91 Cu 0.16666666666667 0.16666666666667 0.49903880343342 63.546 > 6 92 Cu 0.50000000000000 0.16666666666667 0.49903880343342 63.546 > 6 93 Cu 0.83333333333333 0.16666666666667 0.49903880343342 63.546 > 6 94 Cu 0.16666666666667 0.50000000000000 0.49903880343342 63.546 > 6 95 Cu 0.50000000000000 0.50000000000000 0.49903880343342 63.546 > 6 96 Cu 0.83333333333333 0.50000000000000 0.49903880343342 63.546 > 6 97 Cu 0.16666666666667 0.83333333333333 0.49903880343342 63.546 > 6 98 Cu 0.50000000000000 0.83333333333333 0.49903880343342 63.546 > 6 99 Cu 0.83333333333333 0.83333333333333 0.49903880343342 63.546 > 6 100 Cu 0.00000000000000 0.00000000000000 0.99903880343342 63.546 > 6 101 Cu 0.33333333333333 0.00000000000000 0.99903880343342 63.546 > 6 102 Cu 0.66666666666667 0.00000000000000 0.99903880343342 63.546 > 6 103 Cu 0.00000000000000 0.33333333333333 0.99903880343342 63.546 > 6 104 Cu 0.33333333333333 0.33333333333333 0.99903880343342 63.546 > 6 105 Cu 0.66666666666667 0.33333333333333 0.99903880343342 63.546 > 6 106 Cu 0.00000000000000 0.66666666666667 0.99903880343342 63.546 > 6 107 Cu 0.33333333333333 0.66666666666667 0.99903880343342 63.546 > 6 108 Cu 0.66666666666667 0.66666666666667 0.99903880343342 63.546 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3400940 0.0000000 0.0000000 0.0000000 3.3400940 0.0000000 0.0000000 0.0000000 3.4803409 -------------------------- Born effective charges -------------------------- 1 K 1.1098283 0.0000000 0.0000000 0.0000000 1.1098283 0.0000000 0.0000000 0.0000000 1.1499791 2 O -1.2017887 0.0000000 0.0000000 0.0000000 -1.2017887 0.0000000 0.0000000 0.0000000 -2.3213243 3 O -0.9895916 0.0000000 0.0000000 0.0000000 -0.9895916 0.0000000 0.0000000 0.0000000 -2.5544378 4 Na 1.0151837 0.0000000 0.0000000 0.0000000 0.9405108 0.0000000 0.0000000 0.0000000 1.0156978 5 Na 0.9405108 0.0000000 0.0000000 0.0000000 1.0151837 0.0000000 0.0000000 0.0000000 1.0156978 6 Cu -0.8741425 0.0000000 0.0000000 0.0000000 -0.8741425 0.0000000 0.0000000 0.0000000 1.6943874 ---------------------------------------------------------------------------- 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: 324/324 Permutation basis: 3528/3528 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 460 Number of blocks in projector: 460 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 12 --- Eigsh_solver_block: 1 / 12 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 2 / 12 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 3 / 12 --- Block_size: 106 Use standard eigh solver. --- Eigsh_solver_block: 4 / 12 --- Block_size: 34 Use standard eigh solver. --- Eigsh_solver_block: 5 / 12 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 12 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 12 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 12 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 12 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 12 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 12 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 12 / 12 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (460, 449), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (34, 34), data: True |-- (106, 101), data: True |-- (144, 144), data: True |-- (168, 162), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.334 Solver_block: 160 / 160 - Time: 0.246 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.588 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 324/324 Permutation basis: 3528/3528 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 460 Number of blocks in projector: 460 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 12 --- Eigsh_solver_block: 1 / 12 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 2 / 12 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 3 / 12 --- Block_size: 106 Use standard eigh solver. --- Eigsh_solver_block: 4 / 12 --- Block_size: 34 Use standard eigh solver. --- Eigsh_solver_block: 5 / 12 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 12 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 12 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 12 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 12 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 12 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 12 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 12 / 12 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (460, 449), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (34, 34), data: True |-- (106, 101), data: True |-- (144, 144), data: True |-- (168, 162), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 10:41:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:41:56]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4mm (107) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.188854930000001 2.188854930000001 5.256536895000000 b 2.188854930000001 -2.188854930000001 5.256536895000000 c 2.188854930000001 2.188854930000001 -5.256536895000000 Atomic positions (fractional): 1 K 0.56334326478607 0.56334326478607 0.00000000000000 39.098 2 O 0.16918583876024 0.16918583876024 0.00000000000000 15.999 3 O 0.82931053362736 0.82931053362736 0.00000000000000 15.999 4 Na 0.77203019469644 0.27203019469644 0.50000000000000 22.990 5 Na 0.27203019469644 0.77203019469644 0.50000000000000 22.990 6 Cu 0.99903880343342 0.99903880343342 0.00000000000000 63.546 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.133129580000004 0.000000000000000 0.000000000000000 b 0.000000000000000 13.133129580000004 0.000000000000000 c 0.000000000000000 0.000000000000000 10.513073790000000 Atomic positions (fractional): 1 K 0.16666666666667 0.16666666666667 0.06334326478607 39.098 > 1 2 K 0.50000000000000 0.16666666666667 0.06334326478607 39.098 > 1 3 K 0.83333333333333 0.16666666666667 0.06334326478607 39.098 > 1 4 K 0.16666666666667 0.50000000000000 0.06334326478607 39.098 > 1 5 K 0.50000000000000 0.50000000000000 0.06334326478607 39.098 > 1 6 K 0.83333333333333 0.50000000000000 0.06334326478607 39.098 > 1 7 K 0.16666666666667 0.83333333333333 0.06334326478607 39.098 > 1 8 K 0.50000000000000 0.83333333333333 0.06334326478607 39.098 > 1 9 K 0.83333333333333 0.83333333333333 0.06334326478607 39.098 > 1 10 K 0.00000000000000 0.00000000000000 0.56334326478607 39.098 > 1 11 K 0.33333333333333 0.00000000000000 0.56334326478607 39.098 > 1 12 K 0.66666666666667 0.00000000000000 0.56334326478607 39.098 > 1 13 K 0.00000000000000 0.33333333333333 0.56334326478607 39.098 > 1 14 K 0.33333333333333 0.33333333333333 0.56334326478607 39.098 > 1 15 K 0.66666666666667 0.33333333333333 0.56334326478607 39.098 > 1 16 K 0.00000000000000 0.66666666666667 0.56334326478607 39.098 > 1 17 K 0.33333333333333 0.66666666666667 0.56334326478607 39.098 > 1 18 K 0.66666666666667 0.66666666666667 0.56334326478607 39.098 > 1 19 O 0.00000000000000 0.00000000000000 0.16918583876024 15.999 > 19 20 O 0.33333333333333 0.00000000000000 0.16918583876024 15.999 > 19 21 O 0.66666666666667 0.00000000000000 0.16918583876024 15.999 > 19 22 O 0.00000000000000 0.33333333333333 0.16918583876024 15.999 > 19 23 O 0.33333333333333 0.33333333333333 0.16918583876024 15.999 > 19 24 O 0.66666666666667 0.33333333333333 0.16918583876024 15.999 > 19 25 O 0.00000000000000 0.66666666666667 0.16918583876024 15.999 > 19 26 O 0.33333333333333 0.66666666666667 0.16918583876024 15.999 > 19 27 O 0.66666666666667 0.66666666666667 0.16918583876024 15.999 > 19 28 O 0.16666666666667 0.16666666666667 0.32931053362736 15.999 > 28 29 O 0.50000000000000 0.16666666666667 0.32931053362736 15.999 > 28 30 O 0.83333333333333 0.16666666666667 0.32931053362736 15.999 > 28 31 O 0.16666666666667 0.50000000000000 0.32931053362736 15.999 > 28 32 O 0.50000000000000 0.50000000000000 0.32931053362736 15.999 > 28 33 O 0.83333333333333 0.50000000000000 0.32931053362736 15.999 > 28 34 O 0.16666666666667 0.83333333333333 0.32931053362736 15.999 > 28 35 O 0.50000000000000 0.83333333333333 0.32931053362736 15.999 > 28 36 O 0.83333333333333 0.83333333333333 0.32931053362736 15.999 > 28 37 O 0.16666666666667 0.16666666666667 0.66918583876024 15.999 > 19 38 O 0.50000000000000 0.16666666666667 0.66918583876024 15.999 > 19 39 O 0.83333333333333 0.16666666666667 0.66918583876024 15.999 > 19 40 O 0.16666666666667 0.50000000000000 0.66918583876024 15.999 > 19 41 O 0.50000000000000 0.50000000000000 0.66918583876024 15.999 > 19 42 O 0.83333333333333 0.50000000000000 0.66918583876024 15.999 > 19 43 O 0.16666666666667 0.83333333333333 0.66918583876024 15.999 > 19 44 O 0.50000000000000 0.83333333333333 0.66918583876024 15.999 > 19 45 O 0.83333333333333 0.83333333333333 0.66918583876024 15.999 > 19 46 O 0.00000000000000 0.00000000000000 0.82931053362736 15.999 > 28 47 O 0.33333333333333 0.00000000000000 0.82931053362736 15.999 > 28 48 O 0.66666666666667 0.00000000000000 0.82931053362736 15.999 > 28 49 O 0.00000000000000 0.33333333333333 0.82931053362736 15.999 > 28 50 O 0.33333333333333 0.33333333333333 0.82931053362736 15.999 > 28 51 O 0.66666666666667 0.33333333333333 0.82931053362736 15.999 > 28 52 O 0.00000000000000 0.66666666666667 0.82931053362736 15.999 > 28 53 O 0.33333333333333 0.66666666666667 0.82931053362736 15.999 > 28 54 O 0.66666666666667 0.66666666666667 0.82931053362736 15.999 > 28 55 Na 0.00000000000000 0.16666666666667 0.27203019469644 22.990 > 55 56 Na 0.33333333333333 0.16666666666667 0.27203019469644 22.990 > 55 57 Na 0.66666666666667 0.16666666666667 0.27203019469644 22.990 > 55 58 Na 0.00000000000000 0.50000000000000 0.27203019469644 22.990 > 55 59 Na 0.33333333333333 0.50000000000000 0.27203019469644 22.990 > 55 60 Na 0.66666666666667 0.50000000000000 0.27203019469644 22.990 > 55 61 Na 0.00000000000000 0.83333333333333 0.27203019469644 22.990 > 55 62 Na 0.33333333333333 0.83333333333333 0.27203019469644 22.990 > 55 63 Na 0.66666666666667 0.83333333333333 0.27203019469644 22.990 > 55 64 Na 0.16666666666667 0.00000000000000 0.27203019469644 22.990 > 64 65 Na 0.50000000000000 0.00000000000000 0.27203019469644 22.990 > 64 66 Na 0.83333333333333 0.00000000000000 0.27203019469644 22.990 > 64 67 Na 0.16666666666667 0.33333333333333 0.27203019469644 22.990 > 64 68 Na 0.50000000000000 0.33333333333333 0.27203019469644 22.990 > 64 69 Na 0.83333333333333 0.33333333333333 0.27203019469644 22.990 > 64 70 Na 0.16666666666667 0.66666666666667 0.27203019469644 22.990 > 64 71 Na 0.50000000000000 0.66666666666667 0.27203019469644 22.990 > 64 72 Na 0.83333333333333 0.66666666666667 0.27203019469644 22.990 > 64 73 Na 0.16666666666667 0.00000000000000 0.77203019469644 22.990 > 55 74 Na 0.50000000000000 0.00000000000000 0.77203019469644 22.990 > 55 75 Na 0.83333333333333 0.00000000000000 0.77203019469644 22.990 > 55 76 Na 0.16666666666667 0.33333333333333 0.77203019469644 22.990 > 55 77 Na 0.50000000000000 0.33333333333333 0.77203019469644 22.990 > 55 78 Na 0.83333333333333 0.33333333333333 0.77203019469644 22.990 > 55 79 Na 0.16666666666667 0.66666666666667 0.77203019469644 22.990 > 55 80 Na 0.50000000000000 0.66666666666667 0.77203019469644 22.990 > 55 81 Na 0.83333333333333 0.66666666666667 0.77203019469644 22.990 > 55 82 Na 0.00000000000000 0.16666666666667 0.77203019469644 22.990 > 64 83 Na 0.33333333333333 0.16666666666667 0.77203019469644 22.990 > 64 84 Na 0.66666666666667 0.16666666666667 0.77203019469644 22.990 > 64 85 Na 0.00000000000000 0.50000000000000 0.77203019469644 22.990 > 64 86 Na 0.33333333333333 0.50000000000000 0.77203019469644 22.990 > 64 87 Na 0.66666666666667 0.50000000000000 0.77203019469644 22.990 > 64 88 Na 0.00000000000000 0.83333333333333 0.77203019469644 22.990 > 64 89 Na 0.33333333333333 0.83333333333333 0.77203019469644 22.990 > 64 90 Na 0.66666666666667 0.83333333333333 0.77203019469644 22.990 > 64 91 Cu 0.16666666666667 0.16666666666667 0.49903880343342 63.546 > 91 92 Cu 0.50000000000000 0.16666666666667 0.49903880343342 63.546 > 91 93 Cu 0.83333333333333 0.16666666666667 0.49903880343342 63.546 > 91 94 Cu 0.16666666666667 0.50000000000000 0.49903880343342 63.546 > 91 95 Cu 0.50000000000000 0.50000000000000 0.49903880343342 63.546 > 91 96 Cu 0.83333333333333 0.50000000000000 0.49903880343342 63.546 > 91 97 Cu 0.16666666666667 0.83333333333333 0.49903880343342 63.546 > 91 98 Cu 0.50000000000000 0.83333333333333 0.49903880343342 63.546 > 91 99 Cu 0.83333333333333 0.83333333333333 0.49903880343342 63.546 > 91 100 Cu 0.00000000000000 0.00000000000000 0.99903880343342 63.546 > 91 101 Cu 0.33333333333333 0.00000000000000 0.99903880343342 63.546 > 91 102 Cu 0.66666666666667 0.00000000000000 0.99903880343342 63.546 > 91 103 Cu 0.00000000000000 0.33333333333333 0.99903880343342 63.546 > 91 104 Cu 0.33333333333333 0.33333333333333 0.99903880343342 63.546 > 91 105 Cu 0.66666666666667 0.33333333333333 0.99903880343342 63.546 > 91 106 Cu 0.00000000000000 0.66666666666667 0.99903880343342 63.546 > 91 107 Cu 0.33333333333333 0.66666666666667 0.99903880343342 63.546 > 91 108 Cu 0.66666666666667 0.66666666666667 0.99903880343342 63.546 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3400940 0.0000000 0.0000000 0.0000000 3.3400940 0.0000000 0.0000000 0.0000000 3.4803409 -------------------------- Born effective charges -------------------------- 1 K 1.1098283 0.0000000 0.0000000 0.0000000 1.1098283 0.0000000 0.0000000 0.0000000 1.1499791 2 O -1.2017887 0.0000000 0.0000000 0.0000000 -1.2017887 0.0000000 0.0000000 0.0000000 -2.3213243 3 O -0.9895916 0.0000000 0.0000000 0.0000000 -0.9895916 0.0000000 0.0000000 0.0000000 -2.5544378 4 Na 1.0151837 0.0000000 0.0000000 0.0000000 0.9405108 0.0000000 0.0000000 0.0000000 1.0156978 5 Na 0.9405108 0.0000000 0.0000000 0.0000000 1.0151837 0.0000000 0.0000000 0.0000000 1.0156978 6 Cu -0.8741425 0.0000000 0.0000000 0.0000000 -0.8741425 0.0000000 0.0000000 0.0000000 1.6943874 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, 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[ 28, 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[ 55, 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[ 91, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:42:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:42:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4mm (107) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.188854930000001 2.188854930000001 5.256536895000000 b 2.188854930000001 -2.188854930000001 5.256536895000000 c 2.188854930000001 2.188854930000001 -5.256536895000000 Atomic positions (fractional): 1 K 0.56334326478607 0.56334326478607 0.00000000000000 39.098 2 O 0.16918583876024 0.16918583876024 0.00000000000000 15.999 3 O 0.82931053362736 0.82931053362736 0.00000000000000 15.999 4 Na 0.77203019469644 0.27203019469644 0.50000000000000 22.990 5 Na 0.27203019469644 0.77203019469644 0.50000000000000 22.990 6 Cu 0.99903880343342 0.99903880343342 0.00000000000000 63.546 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.133129580000004 0.000000000000000 0.000000000000000 b 0.000000000000000 13.133129580000004 0.000000000000000 c 0.000000000000000 0.000000000000000 10.513073790000000 Atomic positions (fractional): 1 K 0.16666666666667 0.16666666666667 0.06334326478607 39.098 > 1 2 K 0.50000000000000 0.16666666666667 0.06334326478607 39.098 > 1 3 K 0.83333333333333 0.16666666666667 0.06334326478607 39.098 > 1 4 K 0.16666666666667 0.50000000000000 0.06334326478607 39.098 > 1 5 K 0.50000000000000 0.50000000000000 0.06334326478607 39.098 > 1 6 K 0.83333333333333 0.50000000000000 0.06334326478607 39.098 > 1 7 K 0.16666666666667 0.83333333333333 0.06334326478607 39.098 > 1 8 K 0.50000000000000 0.83333333333333 0.06334326478607 39.098 > 1 9 K 0.83333333333333 0.83333333333333 0.06334326478607 39.098 > 1 10 K 0.00000000000000 0.00000000000000 0.56334326478607 39.098 > 1 11 K 0.33333333333333 0.00000000000000 0.56334326478607 39.098 > 1 12 K 0.66666666666667 0.00000000000000 0.56334326478607 39.098 > 1 13 K 0.00000000000000 0.33333333333333 0.56334326478607 39.098 > 1 14 K 0.33333333333333 0.33333333333333 0.56334326478607 39.098 > 1 15 K 0.66666666666667 0.33333333333333 0.56334326478607 39.098 > 1 16 K 0.00000000000000 0.66666666666667 0.56334326478607 39.098 > 1 17 K 0.33333333333333 0.66666666666667 0.56334326478607 39.098 > 1 18 K 0.66666666666667 0.66666666666667 0.56334326478607 39.098 > 1 19 O 0.00000000000000 0.00000000000000 0.16918583876024 15.999 > 19 20 O 0.33333333333333 0.00000000000000 0.16918583876024 15.999 > 19 21 O 0.66666666666667 0.00000000000000 0.16918583876024 15.999 > 19 22 O 0.00000000000000 0.33333333333333 0.16918583876024 15.999 > 19 23 O 0.33333333333333 0.33333333333333 0.16918583876024 15.999 > 19 24 O 0.66666666666667 0.33333333333333 0.16918583876024 15.999 > 19 25 O 0.00000000000000 0.66666666666667 0.16918583876024 15.999 > 19 26 O 0.33333333333333 0.66666666666667 0.16918583876024 15.999 > 19 27 O 0.66666666666667 0.66666666666667 0.16918583876024 15.999 > 19 28 O 0.16666666666667 0.16666666666667 0.32931053362736 15.999 > 28 29 O 0.50000000000000 0.16666666666667 0.32931053362736 15.999 > 28 30 O 0.83333333333333 0.16666666666667 0.32931053362736 15.999 > 28 31 O 0.16666666666667 0.50000000000000 0.32931053362736 15.999 > 28 32 O 0.50000000000000 0.50000000000000 0.32931053362736 15.999 > 28 33 O 0.83333333333333 0.50000000000000 0.32931053362736 15.999 > 28 34 O 0.16666666666667 0.83333333333333 0.32931053362736 15.999 > 28 35 O 0.50000000000000 0.83333333333333 0.32931053362736 15.999 > 28 36 O 0.83333333333333 0.83333333333333 0.32931053362736 15.999 > 28 37 O 0.16666666666667 0.16666666666667 0.66918583876024 15.999 > 19 38 O 0.50000000000000 0.16666666666667 0.66918583876024 15.999 > 19 39 O 0.83333333333333 0.16666666666667 0.66918583876024 15.999 > 19 40 O 0.16666666666667 0.50000000000000 0.66918583876024 15.999 > 19 41 O 0.50000000000000 0.50000000000000 0.66918583876024 15.999 > 19 42 O 0.83333333333333 0.50000000000000 0.66918583876024 15.999 > 19 43 O 0.16666666666667 0.83333333333333 0.66918583876024 15.999 > 19 44 O 0.50000000000000 0.83333333333333 0.66918583876024 15.999 > 19 45 O 0.83333333333333 0.83333333333333 0.66918583876024 15.999 > 19 46 O 0.00000000000000 0.00000000000000 0.82931053362736 15.999 > 28 47 O 0.33333333333333 0.00000000000000 0.82931053362736 15.999 > 28 48 O 0.66666666666667 0.00000000000000 0.82931053362736 15.999 > 28 49 O 0.00000000000000 0.33333333333333 0.82931053362736 15.999 > 28 50 O 0.33333333333333 0.33333333333333 0.82931053362736 15.999 > 28 51 O 0.66666666666667 0.33333333333333 0.82931053362736 15.999 > 28 52 O 0.00000000000000 0.66666666666667 0.82931053362736 15.999 > 28 53 O 0.33333333333333 0.66666666666667 0.82931053362736 15.999 > 28 54 O 0.66666666666667 0.66666666666667 0.82931053362736 15.999 > 28 55 Na 0.00000000000000 0.16666666666667 0.27203019469644 22.990 > 55 56 Na 0.33333333333333 0.16666666666667 0.27203019469644 22.990 > 55 57 Na 0.66666666666667 0.16666666666667 0.27203019469644 22.990 > 55 58 Na 0.00000000000000 0.50000000000000 0.27203019469644 22.990 > 55 59 Na 0.33333333333333 0.50000000000000 0.27203019469644 22.990 > 55 60 Na 0.66666666666667 0.50000000000000 0.27203019469644 22.990 > 55 61 Na 0.00000000000000 0.83333333333333 0.27203019469644 22.990 > 55 62 Na 0.33333333333333 0.83333333333333 0.27203019469644 22.990 > 55 63 Na 0.66666666666667 0.83333333333333 0.27203019469644 22.990 > 55 64 Na 0.16666666666667 0.00000000000000 0.27203019469644 22.990 > 64 65 Na 0.50000000000000 0.00000000000000 0.27203019469644 22.990 > 64 66 Na 0.83333333333333 0.00000000000000 0.27203019469644 22.990 > 64 67 Na 0.16666666666667 0.33333333333333 0.27203019469644 22.990 > 64 68 Na 0.50000000000000 0.33333333333333 0.27203019469644 22.990 > 64 69 Na 0.83333333333333 0.33333333333333 0.27203019469644 22.990 > 64 70 Na 0.16666666666667 0.66666666666667 0.27203019469644 22.990 > 64 71 Na 0.50000000000000 0.66666666666667 0.27203019469644 22.990 > 64 72 Na 0.83333333333333 0.66666666666667 0.27203019469644 22.990 > 64 73 Na 0.16666666666667 0.00000000000000 0.77203019469644 22.990 > 55 74 Na 0.50000000000000 0.00000000000000 0.77203019469644 22.990 > 55 75 Na 0.83333333333333 0.00000000000000 0.77203019469644 22.990 > 55 76 Na 0.16666666666667 0.33333333333333 0.77203019469644 22.990 > 55 77 Na 0.50000000000000 0.33333333333333 0.77203019469644 22.990 > 55 78 Na 0.83333333333333 0.33333333333333 0.77203019469644 22.990 > 55 79 Na 0.16666666666667 0.66666666666667 0.77203019469644 22.990 > 55 80 Na 0.50000000000000 0.66666666666667 0.77203019469644 22.990 > 55 81 Na 0.83333333333333 0.66666666666667 0.77203019469644 22.990 > 55 82 Na 0.00000000000000 0.16666666666667 0.77203019469644 22.990 > 64 83 Na 0.33333333333333 0.16666666666667 0.77203019469644 22.990 > 64 84 Na 0.66666666666667 0.16666666666667 0.77203019469644 22.990 > 64 85 Na 0.00000000000000 0.50000000000000 0.77203019469644 22.990 > 64 86 Na 0.33333333333333 0.50000000000000 0.77203019469644 22.990 > 64 87 Na 0.66666666666667 0.50000000000000 0.77203019469644 22.990 > 64 88 Na 0.00000000000000 0.83333333333333 0.77203019469644 22.990 > 64 89 Na 0.33333333333333 0.83333333333333 0.77203019469644 22.990 > 64 90 Na 0.66666666666667 0.83333333333333 0.77203019469644 22.990 > 64 91 Cu 0.16666666666667 0.16666666666667 0.49903880343342 63.546 > 91 92 Cu 0.50000000000000 0.16666666666667 0.49903880343342 63.546 > 91 93 Cu 0.83333333333333 0.16666666666667 0.49903880343342 63.546 > 91 94 Cu 0.16666666666667 0.50000000000000 0.49903880343342 63.546 > 91 95 Cu 0.50000000000000 0.50000000000000 0.49903880343342 63.546 > 91 96 Cu 0.83333333333333 0.50000000000000 0.49903880343342 63.546 > 91 97 Cu 0.16666666666667 0.83333333333333 0.49903880343342 63.546 > 91 98 Cu 0.50000000000000 0.83333333333333 0.49903880343342 63.546 > 91 99 Cu 0.83333333333333 0.83333333333333 0.49903880343342 63.546 > 91 100 Cu 0.00000000000000 0.00000000000000 0.99903880343342 63.546 > 91 101 Cu 0.33333333333333 0.00000000000000 0.99903880343342 63.546 > 91 102 Cu 0.66666666666667 0.00000000000000 0.99903880343342 63.546 > 91 103 Cu 0.00000000000000 0.33333333333333 0.99903880343342 63.546 > 91 104 Cu 0.33333333333333 0.33333333333333 0.99903880343342 63.546 > 91 105 Cu 0.66666666666667 0.33333333333333 0.99903880343342 63.546 > 91 106 Cu 0.00000000000000 0.66666666666667 0.99903880343342 63.546 > 91 107 Cu 0.33333333333333 0.66666666666667 0.99903880343342 63.546 > 91 108 Cu 0.66666666666667 0.66666666666667 0.99903880343342 63.546 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3400940 0.0000000 0.0000000 0.0000000 3.3400940 0.0000000 0.0000000 0.0000000 3.4803409 -------------------------- Born effective charges -------------------------- 1 K 1.1098283 0.0000000 0.0000000 0.0000000 1.1098283 0.0000000 0.0000000 0.0000000 1.1499791 2 O -1.2017887 0.0000000 0.0000000 0.0000000 -1.2017887 0.0000000 0.0000000 0.0000000 -2.3213243 3 O -0.9895916 0.0000000 0.0000000 0.0000000 -0.9895916 0.0000000 0.0000000 0.0000000 -2.5544378 4 Na 1.0151837 0.0000000 0.0000000 0.0000000 0.9405108 0.0000000 0.0000000 0.0000000 1.0156978 5 Na 0.9405108 0.0000000 0.0000000 0.0000000 1.0151837 0.0000000 0.0000000 0.0000000 1.0156978 6 Cu -0.8741425 0.0000000 0.0000000 0.0000000 -0.8741425 0.0000000 0.0000000 0.0000000 1.6943874 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 11 110 ] Grid generation matrix: [ 0 11 11 ] [ 11 0 11 ] [ 5 5 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.89, Number of G-points: 309, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/126) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 2.888 ( 0.000 -0.000 0.000) 0.000 2.888 ( 0.000 -0.000 0.000) 0.000 2.915 ( 0.000 0.000 -0.000) 0.000 4.561 ( -0.000 -0.000 -0.000) 0.000 4.561 ( 0.000 0.000 0.000) 0.000 4.620 ( 0.000 -0.000 0.000) 0.000 6.076 ( 0.000 -0.000 -0.000) 0.000 6.076 ( -0.000 0.000 -0.000) 0.000 6.529 ( 0.000 0.000 0.000) 0.000 6.529 ( 0.000 0.000 -0.000) 0.000 6.553 ( 0.000 -0.000 0.000) 0.000 11.193 ( 0.000 0.000 0.000) 0.000 11.193 ( 0.000 0.000 -0.000) 0.000 18.389 ( 0.000 -0.000 -0.000) 0.000 18.862 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 1 (2/126) ======================= q-point: ( 0.00 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.275 ( 8.439 8.439 0.000) 11.934 0.920 ( 20.993 20.993 0.000) 29.689 1.398 ( 31.861 31.861 0.000) 45.058 2.755 ( -5.580 -5.580 0.000) 7.891 2.824 ( -2.550 -2.550 0.000) 3.606 3.414 ( 12.834 12.834 0.000) 18.150 4.466 ( -2.471 -2.471 0.000) 3.494 4.790 ( 5.345 5.345 0.000) 7.558 5.294 ( -4.156 -4.156 0.000) 5.877 6.174 ( 3.847 3.847 0.000) 5.441 6.204 ( 5.719 5.719 0.000) 8.088 6.485 ( -2.884 -2.884 0.000) 4.079 6.495 ( -1.228 -1.228 0.000) 1.737 7.262 ( 0.213 0.213 0.000) 0.301 11.097 ( -4.547 -4.547 0.000) 6.431 11.872 ( -2.678 -2.678 0.000) 3.787 18.353 ( -1.643 -1.643 0.000) 2.324 18.890 ( 1.356 1.356 0.000) 1.917 ======================= Grid point 2 (3/126) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 13.568 13.568 0.000) 19.187 1.668 ( 13.266 13.266 0.000) 18.760 2.532 ( -3.192 -3.192 0.000) 4.514 2.566 ( 21.151 21.151 0.000) 29.912 2.753 ( 1.949 1.949 0.000) 2.756 3.896 ( 5.338 5.338 0.000) 7.549 4.334 ( -4.400 -4.400 0.000) 6.222 5.009 ( 4.953 4.953 0.000) 7.005 5.183 ( 2.591 2.591 0.000) 3.664 6.173 ( -5.899 -5.899 0.000) 8.343 6.373 ( 0.254 0.254 0.000) 0.360 6.489 ( 3.978 3.978 0.000) 5.625 6.604 ( 8.610 8.610 0.000) 12.176 7.335 ( 4.522 4.522 0.000) 6.396 10.831 ( -8.005 -8.005 0.000) 11.320 11.703 ( -5.516 -5.516 0.000) 7.800 18.266 ( -2.380 -2.380 0.000) 3.366 18.970 ( 2.406 2.406 0.000) 3.403 ======================= Grid point 3 (4/126) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 17.530 17.530 0.000) 24.791 1.854 ( -2.644 -2.644 0.000) 3.740 2.671 ( 8.365 8.365 0.000) 11.829 2.674 ( -0.475 -0.475 0.000) 0.672 3.363 ( 5.308 5.308 0.000) 7.507 3.749 ( -2.780 -2.780 0.000) 3.931 4.074 ( -8.111 -8.111 0.000) 11.471 5.193 ( 3.861 3.861 0.000) 5.460 5.565 ( 9.401 9.401 0.000) 13.295 5.854 ( -6.800 -6.800 0.000) 9.616 6.425 ( 3.243 3.243 0.000) 4.586 6.615 ( 2.164 2.164 0.000) 3.060 7.003 ( 9.285 9.285 0.000) 13.131 7.730 ( 14.618 14.618 0.000) 20.672 10.459 ( -9.495 -9.495 0.000) 13.429 11.406 ( -8.949 -8.949 0.000) 12.656 18.169 ( -2.191 -2.191 0.000) 3.099 19.082 ( 2.833 2.833 0.000) 4.007 ======================= Grid point 4 (5/126) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( -3.304 -3.304 0.000) 4.672 2.107 ( 14.559 14.559 0.000) 20.589 2.667 ( 0.131 0.131 0.000) 0.186 2.926 ( -12.387 -12.387 0.000) 17.517 2.982 ( 5.239 5.239 0.000) 7.409 3.706 ( -8.439 -8.439 0.000) 11.935 4.045 ( 6.374 6.374 0.000) 9.014 5.328 ( 2.623 2.623 0.000) 3.710 5.345 ( -10.313 -10.313 0.000) 14.585 5.984 ( 3.662 3.662 0.000) 5.179 6.650 ( 7.125 7.125 0.000) 10.076 6.755 ( 4.674 4.674 0.000) 6.611 7.310 ( 4.970 4.970 0.000) 7.029 8.489 ( 20.842 20.842 0.000) 29.475 10.082 ( -8.134 -8.134 0.000) 11.503 10.950 ( -13.076 -13.076 0.000) 18.492 18.091 ( -1.511 -1.511 0.000) 2.137 19.193 ( 2.341 2.341 0.000) 3.311 ======================= Grid point 5 (6/126) ======================= q-point: ( 0.00 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( -0.924 -0.924 0.000) 1.307 2.138 ( -6.256 -6.256 0.000) 8.847 2.673 ( -0.061 -0.061 0.000) 0.087 3.029 ( 10.568 10.568 0.000) 14.945 3.066 ( -0.487 -0.487 0.000) 0.688 3.482 ( -1.953 -1.953 0.000) 2.761 4.075 ( -3.837 -3.837 0.000) 5.427 5.028 ( -3.693 -3.693 0.000) 5.222 5.405 ( 0.982 0.982 0.000) 1.388 6.047 ( 0.347 0.347 0.000) 0.491 6.920 ( 2.348 2.348 0.000) 3.321 6.936 ( 5.094 5.094 0.000) 7.203 7.402 ( -0.006 -0.006 0.000) 0.009 9.349 ( 18.494 18.494 0.000) 26.154 9.833 ( -3.295 -3.295 0.000) 4.659 10.339 ( -15.064 -15.064 0.000) 21.304 18.047 ( -0.548 -0.548 0.000) 0.775 19.263 ( 0.917 0.917 0.000) 1.297 ======================= Grid point 11 (7/126) ======================= q-point: (-0.19 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( -0.000 -5.319 -22.501) 23.121 1.197 ( -0.000 -26.986 -2.590) 27.110 2.023 ( -0.000 -38.716 -6.692) 39.291 2.838 ( -0.000 2.293 -4.387) 4.950 3.075 ( 0.000 -9.701 4.141) 10.548 3.342 ( -0.000 0.702 -9.619) 9.644 4.467 ( 0.000 0.960 7.770) 7.829 4.722 ( 0.000 -5.931 2.327) 6.372 5.194 ( 0.000 -5.331 16.374) 17.220 5.821 ( 0.000 9.152 1.609) 9.292 6.301 ( 0.000 1.769 6.948) 7.169 6.570 ( -0.000 2.427 -6.358) 6.805 6.895 ( -0.000 -18.820 -12.940) 22.839 7.144 ( 0.000 3.259 2.231) 3.950 11.189 ( -0.000 0.201 -0.046) 0.206 11.454 ( 0.000 7.490 15.114) 16.868 18.264 ( 0.000 3.995 0.322) 4.008 19.418 ( -0.000 14.139 -37.115) 39.717 ======================= Grid point 12 (8/126) ======================= q-point: (-0.19 -0.01 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( 1.203 -1.203 -27.167) 27.221 0.934 ( 21.064 -21.064 -1.427) 29.823 1.486 ( 30.448 -30.448 -10.019) 44.210 2.721 ( -4.982 4.982 3.596) 7.911 3.010 ( 0.746 -0.746 -7.564) 7.637 3.496 ( 1.493 -1.493 -9.835) 10.059 4.425 ( -2.030 2.030 4.260) 5.137 4.772 ( 5.190 -5.190 1.779) 7.552 5.000 ( 1.289 -1.289 22.716) 22.789 6.072 ( 2.566 -2.566 9.444) 10.118 6.156 ( 2.787 -2.787 3.834) 5.499 6.635 ( -0.621 0.621 -12.822) 12.852 6.647 ( 1.229 -1.229 -11.588) 11.718 7.225 ( -0.455 0.455 5.267) 5.306 11.098 ( -4.515 4.515 -0.121) 6.386 11.584 ( 5.479 -5.479 19.054) 20.569 18.321 ( -3.889 3.889 -2.576) 6.074 19.677 ( -21.844 21.844 -50.422) 59.132 ======================= Grid point 14 (9/126) ======================= q-point: (-0.19 -0.01 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 12.985 5.384 -8.180) 16.264 1.820 ( 20.054 6.748 -2.819) 21.346 2.597 ( 5.391 -1.269 -5.083) 7.517 2.860 ( 8.897 -0.563 -2.783) 9.339 3.087 ( 16.994 -4.908 -7.104) 19.062 3.673 ( 0.088 12.014 1.464) 12.103 4.409 ( 0.793 -5.279 4.832) 7.200 4.943 ( 8.358 6.216 5.548) 11.802 5.186 ( 3.484 -5.158 9.364) 11.245 5.783 ( -9.111 13.906 1.202) 16.668 6.145 ( -8.359 -2.229 3.560) 9.355 6.492 ( -2.453 -0.984 -4.601) 5.306 7.044 ( -4.374 3.956 -0.022) 5.898 7.471 ( 28.850 -0.386 -7.163) 29.728 10.914 ( -7.973 -12.866 2.008) 15.269 11.397 ( -9.611 6.905 6.707) 13.603 18.194 ( -1.763 -1.005 3.012) 3.632 19.242 ( -2.185 -1.362 -19.753) 19.920 ======================= Grid point 15 (10/126) ======================= q-point: (-0.19 -0.01 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( 15.126 12.005 2.192) 19.435 2.087 ( 8.880 -9.045 -3.100) 13.048 2.703 ( 4.102 3.171 -1.038) 5.287 2.891 ( 4.461 -1.369 -10.269) 11.280 3.400 ( -3.274 -4.820 3.176) 6.636 3.754 ( 9.151 5.089 -3.431) 11.019 4.208 ( -2.705 -12.840 -0.120) 13.122 5.109 ( -1.425 3.883 4.646) 6.220 5.419 ( 6.023 9.178 8.452) 13.854 5.783 ( -7.970 0.359 -2.529) 8.370 6.109 ( -1.244 13.104 2.892) 13.476 6.512 ( 0.549 6.087 1.322) 6.253 7.074 ( -3.355 8.026 -3.728) 9.465 8.081 ( 29.457 -0.437 -3.734) 29.696 10.448 ( -13.199 -9.373 1.033) 16.221 11.263 ( -8.361 -2.044 3.617) 9.336 18.140 ( -0.951 -1.538 2.203) 2.851 19.232 ( 2.534 -0.708 -8.835) 9.218 ======================= Grid point 16 (11/126) ======================= q-point: (-0.19 -0.01 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.825 ( 5.099 1.644 4.798) 7.192 2.140 ( 13.573 -1.567 -0.567) 13.675 2.650 ( -11.070 -3.646 2.412) 11.902 2.894 ( 0.474 -1.219 -8.970) 9.065 3.233 ( 6.741 -4.570 -1.024) 8.208 3.835 ( -3.846 -13.130 -2.144) 13.848 4.075 ( 6.106 2.478 0.432) 6.604 5.114 ( -8.864 3.944 1.760) 9.860 5.398 ( -1.085 -3.582 2.718) 4.625 5.853 ( -3.684 10.976 -4.626) 12.467 6.366 ( -2.356 12.533 1.890) 12.892 6.750 ( 5.892 8.139 6.662) 12.056 7.268 ( 1.360 11.177 -4.448) 12.106 8.626 ( 16.280 5.273 -0.815) 17.133 10.055 ( -7.957 -4.411 -0.518) 9.113 10.966 ( -6.741 -11.282 1.736) 13.257 18.092 ( -0.236 -1.828 1.253) 2.229 19.291 ( 4.330 -1.147 -2.702) 5.231 ======================= Grid point 17 (12/126) ======================= q-point: (-0.19 -0.01 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.841 ( 5.963 -5.937 -1.260) 8.508 2.053 ( -7.642 -5.619 2.213) 9.740 2.616 ( 2.806 2.409 5.761) 6.846 3.055 ( 5.773 6.467 -6.564) 10.874 3.214 ( 2.564 -6.598 0.331) 7.086 3.649 ( 4.872 -5.224 -3.942) 8.159 4.027 ( -3.271 -6.695 6.846) 10.119 4.990 ( -5.821 2.690 -6.195) 8.916 5.405 ( 1.836 -0.034 2.957) 3.481 5.939 ( -6.766 8.321 -7.870) 13.303 6.512 ( -10.343 13.949 2.695) 17.573 7.015 ( 5.592 3.530 5.389) 8.530 7.463 ( 3.345 0.932 -0.504) 3.509 8.886 ( -13.742 17.559 -0.356) 22.300 10.062 ( 11.753 0.820 -0.056) 11.781 10.541 ( -1.742 -19.332 -0.624) 19.420 18.061 ( 0.720 -1.541 1.003) 1.975 19.343 ( 4.049 -2.586 -0.055) 4.805 ======================= Grid point 22 (13/126) ======================= q-point: (-0.38 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( -0.000 -6.485 -12.260) 13.869 2.287 ( -0.000 -20.172 -6.207) 21.105 2.751 ( -0.000 1.125 -0.631) 1.290 3.072 ( -0.000 -3.233 -4.192) 5.294 3.328 ( 0.000 -2.051 3.397) 3.968 3.830 ( -0.000 -11.365 -9.133) 14.580 4.258 ( 0.000 -3.939 14.720) 15.238 5.004 ( 0.000 -12.276 7.512) 14.392 5.269 ( 0.000 -9.157 4.290) 10.112 5.410 ( -0.000 11.143 -5.581) 12.463 5.872 ( 0.000 10.474 6.251) 12.198 6.542 ( -0.000 2.743 -3.081) 4.125 6.755 ( 0.000 8.047 2.804) 8.521 8.302 ( -0.000 -30.191 -8.666) 31.410 10.612 ( 0.000 20.648 8.565) 22.354 11.181 ( -0.000 0.172 -0.033) 0.176 18.156 ( -0.000 1.342 -0.744) 1.534 19.490 ( -0.000 5.033 -11.703) 12.740 ======================= Grid point 23 (14/126) ======================= q-point: (-0.38 -0.02 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( 1.497 -4.284 -19.669) 20.186 1.898 ( 5.284 -20.712 -5.241) 22.008 2.624 ( -4.672 -5.828 1.171) 7.561 2.991 ( 3.097 -9.799 -8.543) 13.364 3.205 ( 1.501 -10.028 -3.689) 10.789 3.664 ( 6.099 -4.052 -1.530) 7.481 4.268 ( 2.217 -0.242 9.666) 9.920 4.777 ( 2.124 -10.515 11.479) 15.711 5.025 ( -3.548 -5.775 6.388) 9.313 5.748 ( 8.349 5.499 2.337) 10.267 6.030 ( -3.040 6.633 7.494) 10.459 6.615 ( 1.953 6.738 -7.112) 9.990 7.001 ( 7.648 3.418 4.548) 9.532 7.648 ( -3.239 -27.720 -10.363) 29.770 10.855 ( -8.963 10.791 4.058) 14.603 11.270 ( 4.330 4.352 5.608) 8.315 18.192 ( -1.641 3.600 -2.880) 4.894 19.618 ( -3.694 10.078 -17.556) 20.577 ======================= Grid point 24 (15/126) ======================= q-point: (-0.38 -0.02 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 3.062 -3.062 -21.004) 21.446 1.713 ( 12.220 -12.220 -1.947) 17.390 2.523 ( 0.834 -0.834 0.684) 1.363 2.807 ( 19.887 -19.887 -10.848) 30.144 3.168 ( -0.554 0.554 -10.628) 10.657 3.737 ( 3.924 -3.924 4.998) 7.468 4.271 ( -1.887 1.887 3.024) 4.033 4.706 ( 7.785 -7.785 17.617) 20.774 4.907 ( 3.895 -3.895 5.071) 7.488 5.909 ( 0.370 -0.370 11.998) 12.010 6.043 ( -3.823 3.823 4.901) 7.298 6.889 ( -0.802 0.802 -8.567) 8.642 7.030 ( 5.436 -5.436 -10.900) 13.338 7.237 ( 8.721 -8.721 2.708) 12.627 10.844 ( -7.689 7.689 -0.575) 10.889 11.387 ( -1.461 1.461 10.302) 10.507 18.217 ( -3.879 3.879 -4.034) 6.810 19.697 ( -9.660 9.660 -19.675) 23.953 ======================= Grid point 27 (16/126) ======================= q-point: (-0.38 -0.02 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( 6.572 4.088 -0.599) 7.763 2.566 ( 9.604 -6.423 -4.663) 12.459 2.710 ( -0.487 -1.018 1.094) 1.572 3.116 ( 1.018 -0.430 -3.794) 3.951 3.293 ( -3.597 0.312 2.613) 4.456 4.002 ( 6.171 1.676 -4.763) 7.973 4.310 ( -1.846 -2.864 3.651) 4.995 5.005 ( -1.318 -9.827 0.955) 9.961 5.298 ( 6.964 4.389 2.905) 8.730 5.604 ( -7.356 3.667 -1.027) 8.283 5.777 ( 1.191 15.140 3.346) 15.551 6.422 ( -1.666 -2.562 0.682) 3.132 6.790 ( -3.461 12.415 -1.043) 12.930 8.808 ( 19.776 -5.089 -4.694) 20.953 10.165 ( -15.564 -1.907 4.332) 16.268 11.169 ( -0.800 -1.310 0.480) 1.608 18.133 ( 0.013 -0.967 0.562) 1.119 19.429 ( 0.545 -1.309 -4.375) 4.599 ======================= Grid point 28 (17/126) ======================= q-point: ( 0.62 -0.02 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( 1.131 6.205 8.499) 10.584 2.443 ( -11.119 -10.646 1.909) 15.512 2.649 ( 9.382 -2.904 -2.380) 10.106 3.048 ( 2.200 -3.735 -1.922) 4.741 3.336 ( -1.656 2.267 0.638) 2.879 4.034 ( -6.296 -5.151 -3.148) 8.722 4.180 ( 3.298 -2.467 -0.018) 4.118 4.894 ( -1.178 1.008 -0.861) 1.773 5.338 ( -5.621 1.993 0.118) 5.965 5.662 ( 1.165 7.747 -3.862) 8.734 6.029 ( -9.122 10.961 -4.087) 14.834 6.529 ( 7.001 8.685 7.092) 13.219 7.072 ( 2.015 14.735 -1.759) 14.976 8.737 ( -13.230 -6.878 2.223) 15.076 10.084 ( 9.655 -0.815 -1.372) 9.786 11.083 ( 0.181 -6.152 -0.757) 6.201 18.113 ( 0.835 -1.751 1.278) 2.323 19.446 ( 4.403 -2.550 1.695) 5.363 ======================= Grid point 29 (18/126) ======================= q-point: ( 0.62 -0.02 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( -3.230 6.576 9.613) 12.086 1.990 ( -8.477 -7.608 2.219) 11.605 2.857 ( 12.899 -3.149 -3.038) 13.621 3.068 ( -0.314 2.042 1.247) 2.413 3.224 ( -5.114 -2.657 3.390) 6.686 3.903 ( 0.486 -0.441 -3.394) 3.457 4.073 ( 1.127 -9.787 4.889) 10.998 4.956 ( -2.477 5.634 -9.090) 10.977 5.317 ( -4.100 5.237 0.865) 6.707 5.814 ( -3.093 8.076 -9.270) 12.678 5.970 ( -12.908 8.599 -4.374) 16.115 6.888 ( 6.197 7.028 7.109) 11.761 7.396 ( 1.925 10.339 1.728) 10.657 8.238 ( -24.809 4.003 2.190) 25.225 10.312 ( 12.117 -3.580 0.956) 12.670 10.951 ( 4.850 -9.997 -4.677) 12.056 18.099 ( 1.718 -2.100 1.795) 3.253 19.482 ( 5.512 -4.356 4.899) 8.565 ======================= Grid point 33 (19/126) ======================= q-point: ( 0.43 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 0.000 6.601 1.321) 6.732 2.637 ( 0.000 12.343 3.808) 12.917 2.718 ( 0.000 -1.375 0.445) 1.445 3.114 ( 0.000 1.060 3.342) 3.506 3.287 ( -0.000 -4.315 -3.104) 5.316 3.993 ( 0.000 4.666 4.805) 6.698 4.323 ( -0.000 -0.603 -5.657) 5.689 5.234 ( -0.000 8.499 -2.103) 8.755 5.235 ( 0.000 -3.427 2.771) 4.407 5.425 ( 0.000 3.472 -0.305) 3.486 5.659 ( -0.000 -8.628 -5.157) 10.052 6.508 ( 0.000 -0.454 1.058) 1.151 6.602 ( -0.000 -5.268 -0.514) 5.293 8.864 ( 0.000 20.791 5.355) 21.469 10.187 ( -0.000 -17.333 -5.488) 18.181 11.179 ( 0.000 -0.058 0.012) 0.059 18.144 ( -0.000 0.037 -0.547) 0.548 19.443 ( 0.000 0.478 4.597) 4.622 ======================= Grid point 34 (20/126) ======================= q-point: (-0.57 -0.03 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( 3.235 3.006 -9.582) 10.550 2.635 ( -6.925 -6.038 -1.707) 9.345 2.691 ( -1.757 1.022 0.313) 2.057 3.122 ( -1.510 0.540 2.848) 3.268 3.272 ( 2.483 1.066 -0.192) 2.709 4.049 ( 1.428 -2.636 0.325) 3.015 4.200 ( 0.577 -6.447 7.318) 9.770 5.020 ( -11.832 1.273 -2.231) 12.108 5.270 ( 3.321 -10.297 -0.256) 10.823 5.566 ( 2.794 5.029 4.834) 7.514 5.748 ( 15.054 -4.154 -0.437) 15.623 6.447 ( -0.989 4.083 -3.077) 5.207 6.783 ( 12.698 2.514 1.790) 13.067 8.883 ( -5.926 -14.141 -2.869) 15.599 10.099 ( -0.507 10.826 2.380) 11.096 11.162 ( -1.915 0.084 0.234) 1.931 18.144 ( -1.088 1.088 -1.567) 2.196 19.490 ( -1.552 5.214 -1.860) 5.749 ======================= Grid point 35 (21/126) ======================= q-point: (-0.57 -0.03 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 4.113 -2.022 -15.132) 15.810 2.193 ( -11.259 -11.803 -1.718) 16.402 2.785 ( 6.372 1.293 -2.015) 6.807 3.108 ( -2.213 1.796 3.330) 4.383 3.282 ( -2.635 -0.641 -0.121) 2.715 3.898 ( 0.683 -6.343 0.452) 6.395 4.214 ( -1.572 0.277 -0.206) 1.609 4.871 ( 0.545 -1.943 5.120) 5.503 5.141 ( 9.480 -13.407 2.983) 16.689 5.715 ( 2.015 2.795 7.651) 8.391 5.832 ( 5.557 -6.965 5.048) 10.241 6.699 ( 9.519 8.822 -7.274) 14.878 7.125 ( 13.837 2.331 1.647) 14.128 8.283 ( -5.762 -26.724 -5.234) 27.835 10.382 ( -3.179 15.627 1.954) 16.066 11.109 ( -5.099 2.262 3.021) 6.344 18.145 ( -2.241 2.399 -2.682) 4.239 19.572 ( -4.049 7.591 -6.078) 10.534 ======================= Grid point 36 (22/126) ======================= q-point: (-0.57 -0.03 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( 4.641 -4.641 -15.574) 16.901 1.905 ( -0.121 0.121 -0.623) 0.646 2.896 ( 10.138 -10.138 -5.741) 15.444 3.086 ( -4.506 4.506 5.156) 8.197 3.239 ( -4.835 4.835 -0.829) 6.888 3.865 ( 3.827 -3.827 -1.732) 5.682 4.141 ( -4.775 4.775 -3.170) 7.459 4.898 ( 3.085 -3.085 9.803) 10.730 5.106 ( 16.251 -16.251 3.092) 23.189 5.743 ( 3.408 -3.408 11.394) 12.372 5.815 ( 1.115 -1.115 4.737) 4.992 6.959 ( 0.308 -0.308 -4.276) 4.298 7.404 ( 4.012 -4.012 -5.546) 7.934 7.775 ( 15.033 -15.033 -2.036) 21.357 10.522 ( -8.138 8.138 -1.472) 11.602 11.072 ( -6.017 6.017 6.512) 10.716 18.148 ( -2.957 2.957 -3.205) 5.270 19.612 ( -6.811 6.811 -7.466) 12.187 ======================= Grid point 40 (23/126) ======================= q-point: ( 0.43 -0.03 -0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( -7.279 3.494 10.734) 13.432 2.287 ( -16.520 -2.029 5.492) 17.526 2.703 ( -1.701 -2.294 -0.111) 2.858 3.067 ( -2.667 0.179 5.949) 6.522 3.366 ( 0.149 1.542 -3.451) 3.783 3.811 ( -10.593 -0.600 7.116) 12.775 4.296 ( -1.867 1.098 -9.169) 9.422 4.996 ( -6.521 -2.830 -5.093) 8.744 5.130 ( -6.222 -0.046 -5.655) 8.408 5.669 ( 1.210 13.990 0.710) 14.060 5.862 ( 8.603 -0.199 -6.730) 10.924 6.494 ( 4.823 -1.123 3.308) 5.955 6.899 ( 5.951 10.491 -1.128) 12.114 8.259 ( -29.821 -3.770 7.995) 31.103 10.548 ( 18.175 -5.406 -5.968) 19.879 11.199 ( 2.299 0.903 -1.933) 3.136 18.144 ( 1.204 -1.032 0.547) 1.678 19.469 ( 4.469 -1.856 11.160) 12.164 ======================= Grid point 41 (24/126) ======================= q-point: ( 0.43 -0.03 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( -7.084 6.200 14.631) 17.398 1.939 ( -9.908 -1.858 1.647) 10.214 2.618 ( -7.323 5.072 2.734) 9.318 3.046 ( -1.317 0.807 8.090) 8.236 3.282 ( -10.832 5.222 5.149) 13.081 3.735 ( 1.294 0.890 -0.906) 1.813 4.236 ( 1.260 -5.479 -1.396) 5.793 4.931 ( -9.362 11.360 -11.961) 18.967 5.018 ( -8.612 4.035 -8.073) 12.474 5.892 ( 1.913 4.225 -7.480) 8.801 5.955 ( 3.508 -3.107 -8.466) 9.676 6.739 ( 9.028 8.712 9.245) 15.584 7.149 ( -1.641 6.057 2.001) 6.586 7.598 ( -25.185 0.212 5.778) 25.841 10.670 ( 9.694 -8.604 -0.114) 12.962 11.304 ( 5.837 -1.450 -8.113) 10.099 18.150 ( 2.420 -2.142 1.625) 3.617 19.524 ( 6.812 -4.967 15.200) 17.381 ======================= Grid point 44 (25/126) ======================= q-point: ( 0.24 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 0.000 12.230 10.261) 15.964 1.730 ( 0.000 24.272 3.082) 24.467 2.595 ( 0.000 11.278 9.036) 14.452 2.877 ( 0.000 9.565 0.457) 9.576 3.273 ( -0.000 8.375 -2.944) 8.877 3.418 ( 0.000 7.955 6.989) 10.589 4.462 ( -0.000 0.851 -9.482) 9.520 4.881 ( -0.000 9.166 -2.411) 9.478 5.289 ( -0.000 4.551 -11.263) 12.147 5.586 ( 0.000 -13.131 1.988) 13.281 6.172 ( -0.000 -9.162 -3.157) 9.690 6.522 ( 0.000 -2.072 4.026) 4.528 6.976 ( -0.000 -7.301 -2.213) 7.629 7.486 ( 0.000 30.466 8.843) 31.724 11.185 ( 0.000 -0.215 0.035) 0.218 11.188 ( -0.000 -17.275 -9.628) 19.776 18.205 ( -0.000 -1.927 -2.891) 3.475 19.258 ( 0.000 -3.081 21.467) 21.687 ======================= Grid point 45 (26/126) ======================= q-point: ( 0.24 -0.04 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 6.051 15.338 0.618) 16.500 2.199 ( -1.434 16.105 3.571) 16.559 2.668 ( 0.446 3.167 3.890) 5.036 2.958 ( -5.164 2.992 3.793) 7.072 3.412 ( 1.836 5.081 -1.066) 5.506 3.693 ( 2.130 6.939 4.336) 8.456 4.426 ( -7.157 -0.106 -4.233) 8.316 5.079 ( -0.599 1.552 -4.176) 4.496 5.249 ( 3.801 3.742 -4.906) 7.247 5.652 ( 13.735 -2.024 0.319) 13.887 5.947 ( 0.773 -9.777 -1.600) 9.937 6.461 ( -0.758 -0.472 -0.049) 0.895 6.900 ( 8.224 -8.187 0.672) 11.624 8.123 ( -2.511 31.893 5.624) 32.482 10.647 ( -9.149 -17.649 -3.966) 20.272 11.241 ( 3.521 -4.883 -2.088) 6.372 18.167 ( -0.932 -0.868 -2.461) 2.771 19.248 ( -0.640 2.476 10.739) 11.040 ======================= Grid point 46 (27/126) ======================= q-point: ( 0.24 -0.04 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 9.518 11.875 -7.480) 16.958 2.292 ( -9.778 10.804 5.068) 15.428 2.710 ( -2.245 -3.977 -2.200) 5.069 2.954 ( -3.115 0.338 8.515) 9.073 3.313 ( -3.158 -0.198 -1.572) 3.533 3.983 ( 4.565 8.928 3.404) 10.590 4.132 ( -13.000 -4.426 1.103) 13.777 5.021 ( 3.119 -6.183 -3.790) 7.894 5.455 ( 0.657 -1.695 -4.535) 4.886 5.641 ( 6.918 -5.324 4.017) 9.609 6.099 ( 13.606 -1.774 1.196) 13.773 6.569 ( 7.888 4.469 -8.115) 12.167 7.000 ( 13.250 -2.347 4.910) 14.324 8.631 ( -3.885 20.432 2.293) 20.924 10.151 ( -4.777 -13.065 -1.388) 13.980 11.131 ( -4.734 -4.340 -1.231) 6.539 18.130 ( -1.716 0.001 -1.523) 2.294 19.317 ( -1.280 5.565 3.607) 6.754 ======================= Grid point 47 (28/126) ======================= q-point: ( 0.24 -0.04 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( -0.476 3.386 -7.494) 8.237 2.226 ( -10.142 -8.305 0.926) 13.141 2.581 ( 0.277 8.473 -3.619) 9.218 2.954 ( 2.223 4.616 7.650) 9.206 3.328 ( -3.404 0.934 -0.012) 3.529 3.790 ( -8.452 -0.034 3.602) 9.188 4.155 ( -4.292 1.841 -3.784) 6.011 4.919 ( 3.748 -8.565 3.986) 10.163 5.395 ( 1.028 -0.041 -2.304) 2.523 5.757 ( 8.862 -4.902 5.430) 11.491 6.216 ( 13.629 -12.153 0.122) 18.261 6.887 ( 8.513 6.739 -7.076) 12.960 7.319 ( 12.765 3.559 2.757) 13.536 8.685 ( 1.381 -11.467 -0.617) 11.567 10.059 ( -0.255 9.171 0.449) 9.185 10.876 ( -12.801 -1.923 0.389) 12.951 18.100 ( -2.137 1.063 -1.298) 2.717 19.402 ( -2.948 6.276 -0.107) 6.934 ======================= Grid point 48 (29/126) ======================= q-point: (-0.76 -0.04 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.945 ( 1.251 -1.251 -1.996) 2.667 1.953 ( -3.426 3.426 -3.629) 6.054 2.692 ( -4.538 4.538 -2.193) 6.782 3.130 ( -0.617 0.617 5.867) 5.932 3.234 ( 0.177 -0.177 -2.472) 2.484 3.765 ( -4.610 4.610 3.996) 7.647 4.022 ( -4.523 4.523 -7.311) 9.714 4.880 ( 5.160 -5.160 8.618) 11.292 5.430 ( -0.129 0.129 -3.335) 3.340 5.788 ( 7.268 -7.268 7.682) 12.831 6.226 ( 16.209 -16.209 -0.462) 22.928 7.075 ( 0.267 -0.267 -4.680) 4.695 7.525 ( -1.151 1.151 -1.115) 1.974 8.501 ( 18.826 -18.826 0.187) 26.625 10.268 ( -5.327 5.327 -1.812) 7.748 10.635 ( -10.675 10.675 3.219) 15.436 18.088 ( -1.920 1.920 -1.335) 3.026 19.438 ( -5.043 5.043 -1.230) 7.238 ======================= Grid point 53 (30/126) ======================= q-point: ( 0.24 -0.04 -0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( -7.058 3.475 18.709) 20.296 1.382 ( -21.748 14.457 2.126) 26.201 2.195 ( -32.942 16.166 6.806) 37.321 2.686 ( -1.857 -10.497 -1.340) 10.744 2.974 ( 1.323 -4.506 12.747) 13.584 3.605 ( -6.131 16.016 -1.765) 17.240 4.405 ( 0.310 -4.443 -4.181) 6.109 4.823 ( -2.735 7.903 -5.188) 9.841 5.092 ( -5.401 -7.105 -14.340) 16.891 5.968 ( 7.913 11.431 -5.224) 14.852 6.252 ( 0.454 -4.267 -7.497) 8.638 6.561 ( 4.006 0.868 9.978) 10.787 6.861 ( -18.241 -3.979 13.687) 23.150 7.201 ( 1.117 4.842 -3.729) 6.213 11.022 ( 3.576 -10.257 -0.382) 10.869 11.574 ( 5.777 5.375 -12.864) 15.092 18.244 ( 3.143 -1.731 -1.298) 3.815 19.355 ( 9.433 -4.937 32.705) 34.394 ======================= Grid point 55 (31/126) ======================= q-point: ( 0.05 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.181 ( 0.000 10.183 0.000) 10.183 0.598 ( 0.000 28.406 0.000) 28.406 1.037 ( 0.000 48.159 0.000) 48.159 2.842 ( -0.000 -5.061 -0.000) 5.061 2.951 ( 0.000 5.853 0.000) 5.853 3.153 ( 0.000 4.628 0.000) 4.628 4.554 ( -0.000 -0.542 -0.000) 0.542 4.649 ( 0.000 2.832 0.000) 2.832 5.387 ( 0.000 0.057 0.000) 0.057 6.017 ( -0.000 -5.725 -0.000) 5.725 6.247 ( 0.000 14.752 0.000) 14.752 6.520 ( -0.000 -2.593 -0.000) 2.593 6.522 ( -0.000 -0.674 -0.000) 0.674 7.236 ( -0.000 -2.520 -0.000) 2.520 11.192 ( -0.000 -0.118 -0.000) 0.118 11.855 ( -0.000 -6.984 -0.000) 6.984 18.371 ( -0.000 -1.720 -0.000) 1.720 18.876 ( 0.000 1.436 0.000) 1.436 ======================= Grid point 56 (32/126) ======================= q-point: ( 0.05 -0.05 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 7.328 13.870 0.000) 15.687 1.362 ( 14.856 21.392 0.000) 26.044 2.124 ( 16.163 32.954 0.000) 36.704 2.696 ( -7.796 0.842 0.000) 7.841 2.818 ( -9.108 2.076 0.000) 9.341 3.627 ( 18.755 7.210 -0.000) 20.093 4.445 ( -6.167 -0.115 0.000) 6.168 4.867 ( 8.331 3.850 -0.000) 9.177 5.268 ( -8.469 0.802 0.000) 8.507 6.022 ( 15.073 -10.052 -0.000) 18.117 6.335 ( -2.830 -5.875 -0.000) 6.521 6.465 ( -2.233 -0.588 0.000) 2.309 6.686 ( -5.179 24.449 0.000) 24.991 7.233 ( 5.424 -2.284 -0.000) 5.885 11.025 ( -10.709 -3.151 0.000) 11.163 11.726 ( 3.452 -10.569 -0.000) 11.118 18.307 ( -1.452 -2.668 -0.000) 3.038 18.934 ( 1.118 2.877 0.000) 3.086 ======================= Grid point 57 (33/126) ======================= q-point: ( 0.05 -0.05 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 13.705 17.215 0.000) 22.005 1.892 ( 0.904 8.526 0.000) 8.574 2.552 ( 2.485 5.606 0.000) 6.132 2.714 ( -4.063 1.609 0.000) 4.370 3.126 ( 12.242 22.802 0.000) 25.880 3.838 ( -0.433 -8.832 -0.000) 8.842 4.263 ( -9.672 -2.639 0.000) 10.026 5.114 ( 3.480 4.558 0.000) 5.735 5.332 ( 9.627 10.054 0.000) 13.919 5.984 ( -2.901 -11.177 -0.000) 11.547 6.252 ( 13.273 -8.109 -0.000) 15.554 6.485 ( 5.113 1.324 -0.000) 5.281 6.976 ( -4.606 12.337 0.000) 13.169 7.510 ( 7.832 17.058 0.000) 18.770 10.670 ( -11.196 -8.240 0.000) 13.902 11.525 ( -1.916 -10.757 -0.000) 10.927 18.214 ( -2.056 -2.479 -0.000) 3.220 19.036 ( 1.632 3.975 0.000) 4.297 ======================= Grid point 58 (34/126) ======================= q-point: ( 0.05 -0.05 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( 13.719 13.003 -0.000) 18.902 1.862 ( -5.831 6.825 0.000) 8.977 2.683 ( -1.691 1.197 0.000) 2.072 2.835 ( 6.157 4.545 -0.000) 7.653 3.243 ( -13.588 -9.494 0.000) 16.576 3.878 ( 8.907 10.709 0.000) 13.928 3.927 ( -12.507 -6.198 0.000) 13.958 5.245 ( 4.647 0.185 -0.000) 4.651 5.550 ( -7.971 -8.472 -0.000) 11.632 5.830 ( 10.065 1.825 -0.000) 10.229 6.421 ( 13.134 -1.787 -0.000) 13.255 6.687 ( 4.812 6.312 0.000) 7.937 7.166 ( 7.761 4.092 -0.000) 8.774 8.150 ( 10.503 24.387 0.000) 26.553 10.257 ( -8.892 -10.296 -0.000) 13.605 11.187 ( -8.964 -11.118 -0.000) 14.282 18.128 ( -1.993 -1.608 0.000) 2.561 19.156 ( 1.277 4.322 0.000) 4.507 ======================= Grid point 59 (35/126) ======================= q-point: ( 0.05 -0.05 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( -7.445 3.528 0.000) 8.239 2.245 ( -1.451 -3.906 -0.000) 4.167 2.683 ( -0.913 0.603 0.000) 1.094 2.789 ( 9.110 4.193 -0.000) 10.028 3.121 ( -4.472 6.191 0.000) 7.637 3.587 ( -8.053 -2.605 0.000) 8.464 4.124 ( -0.179 1.026 0.000) 1.042 5.114 ( -3.776 -10.521 -0.000) 11.178 5.389 ( 0.216 2.437 0.000) 2.446 5.977 ( 6.263 -3.719 -0.000) 7.284 6.679 ( 13.639 -2.687 -0.000) 13.901 6.923 ( 2.370 8.732 0.000) 9.048 7.381 ( 3.545 2.853 -0.000) 4.551 8.893 ( 20.101 13.548 -0.000) 24.241 9.943 ( -5.220 -3.115 0.000) 6.079 10.690 ( -16.688 -10.810 0.000) 19.883 18.069 ( -1.497 -0.513 0.000) 1.583 19.254 ( -0.034 3.595 0.000) 3.595 ======================= Grid point 60 (36/126) ======================= q-point: ( 0.05 -0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( -5.682 5.682 0.000) 8.036 2.048 ( 1.730 -1.730 -0.000) 2.447 2.682 ( -0.879 0.879 0.000) 1.244 3.102 ( -4.009 4.009 0.000) 5.670 3.115 ( 3.238 -3.238 -0.000) 4.579 3.518 ( -4.465 4.465 0.000) 6.314 4.022 ( -0.357 0.357 0.000) 0.505 4.968 ( 2.272 -2.272 -0.000) 3.213 5.424 ( -0.809 0.809 0.000) 1.144 5.996 ( 4.927 -4.927 -0.000) 6.968 6.798 ( 9.773 -9.773 -0.000) 13.821 7.072 ( -3.372 3.372 0.000) 4.768 7.427 ( -2.507 2.507 0.000) 3.545 9.295 ( 18.710 -18.710 -0.000) 26.460 10.062 ( -15.159 15.159 0.000) 21.438 10.146 ( -1.639 1.639 0.000) 2.319 18.048 ( -0.605 0.605 0.000) 0.855 19.293 ( -1.929 1.929 0.000) 2.729 ======================= Grid point 67 (37/126) ======================= q-point: (-0.15 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( -0.000 -2.860 -27.061) 27.212 0.617 ( -0.000 -28.586 -1.956) 28.653 1.143 ( -0.000 -41.591 -14.096) 43.915 2.864 ( 0.000 -0.747 2.940) 3.033 2.905 ( 0.000 -6.053 4.830) 7.744 3.532 ( -0.000 21.404 -23.706) 31.939 4.489 ( 0.000 0.900 6.653) 6.713 4.636 ( 0.000 -2.528 1.712) 3.053 5.019 ( 0.000 -13.910 23.685) 27.467 5.962 ( 0.000 4.449 4.389) 6.249 6.184 ( 0.000 -11.359 7.665) 13.703 6.615 ( -0.000 1.683 -8.343) 8.511 6.669 ( -0.000 -3.654 -12.650) 13.167 7.225 ( 0.000 3.795 4.809) 6.126 11.193 ( -0.000 0.120 -0.053) 0.131 11.443 ( 0.000 -10.052 19.774) 22.182 18.370 ( -0.000 5.573 -4.228) 6.995 20.029 ( -0.000 52.120 -56.587) 76.932 ======================= Grid point 70 (38/126) ======================= q-point: (-0.15 -0.05 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 14.263 11.640 -3.730) 18.784 1.908 ( 9.094 0.165 -1.418) 9.205 2.575 ( 6.070 2.065 -1.816) 6.664 2.843 ( 0.422 -1.610 -11.508) 11.628 3.171 ( 21.043 10.723 -4.652) 24.071 3.796 ( -7.387 -0.547 3.843) 8.344 4.256 ( -2.264 -8.773 0.734) 9.090 5.076 ( 4.150 4.218 4.033) 7.161 5.218 ( 11.326 10.061 10.624) 18.503 5.964 ( -8.938 -1.101 2.040) 9.234 6.161 ( -2.484 6.195 9.839) 11.889 6.557 ( -4.775 8.024 -8.212) 12.435 7.060 ( 7.651 -1.657 -6.554) 10.210 7.526 ( 20.018 6.105 -1.888) 21.013 10.670 ( -8.607 -10.521 -0.023) 13.593 11.454 ( -9.038 -1.456 6.777) 11.390 18.167 ( -1.539 -1.519 3.021) 3.715 19.213 ( -0.657 -1.234 -15.652) 15.714 ======================= Grid point 71 (39/126) ======================= q-point: (-0.15 -0.05 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 12.008 14.356 4.749) 19.309 1.889 ( 6.702 -7.944 -2.355) 10.657 2.778 ( -1.255 2.936 -6.430) 7.180 2.896 ( 5.000 2.359 -7.403) 9.240 3.200 ( -8.031 -13.293 4.073) 16.056 3.900 ( 8.613 6.598 -1.912) 11.017 3.941 ( -4.604 -10.915 -1.652) 11.961 5.209 ( 0.054 4.959 3.692) 6.182 5.476 ( -5.211 -4.534 6.337) 9.374 5.875 ( 1.764 9.033 -3.294) 9.775 6.350 ( 2.789 9.842 8.344) 13.201 6.673 ( 0.804 7.109 -1.011) 7.225 7.235 ( 3.104 7.423 -5.705) 9.863 8.163 ( 24.550 9.654 -1.287) 26.411 10.267 ( -10.459 -8.139 -0.955) 13.287 11.148 ( -10.137 -8.888 3.929) 14.043 18.106 ( -1.094 -1.649 1.770) 2.655 19.223 ( 2.158 -0.053 -6.400) 6.754 ======================= Grid point 72 (40/126) ======================= q-point: (-0.15 -0.05 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( 3.177 -5.945 -3.197) 7.460 2.175 ( -0.132 -0.442 6.044) 6.062 2.606 ( -4.445 1.019 4.098) 6.131 2.931 ( 4.872 4.734 -9.376) 11.578 3.132 ( 5.380 -4.588 -1.241) 7.178 3.614 ( -1.937 -7.718 -2.912) 8.473 4.081 ( -0.825 -2.026 4.440) 4.950 5.135 ( -8.169 -1.779 -2.289) 8.668 5.360 ( 2.484 0.077 2.907) 3.825 6.049 ( -3.181 7.201 -7.025) 10.551 6.626 ( -0.253 12.229 6.173) 13.701 6.877 ( 6.574 3.913 3.195) 8.290 7.408 ( 2.037 2.193 -2.219) 3.726 8.895 ( 13.524 19.945 -0.122) 24.098 9.965 ( -3.550 -4.457 -2.146) 6.089 10.668 ( -9.858 -16.886 2.145) 19.670 18.058 ( -0.408 -1.375 1.002) 1.749 19.273 ( 2.635 -0.464 -1.800) 3.224 ======================= Grid point 73 (41/126) ======================= q-point: (-0.15 -0.05 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( 5.187 -5.187 -4.590) 8.652 2.012 ( -1.439 1.439 3.715) 4.236 2.656 ( -1.063 1.063 2.147) 2.621 3.099 ( 3.734 -3.734 0.304) 5.289 3.155 ( -1.258 1.258 -3.086) 3.562 3.551 ( 4.248 -4.248 -3.725) 7.069 3.941 ( 0.262 -0.262 7.579) 7.588 5.035 ( -1.941 1.941 -6.241) 6.818 5.396 ( 0.771 -0.771 2.974) 3.167 6.083 ( -5.111 5.111 -8.883) 11.452 6.761 ( -9.255 9.255 4.517) 13.846 7.020 ( 3.245 -3.245 4.508) 6.433 7.426 ( 2.420 -2.420 0.085) 3.423 9.305 ( -18.688 18.688 -0.943) 26.445 10.090 ( 15.101 -15.101 -2.867) 21.548 10.120 ( 1.743 -1.743 2.593) 3.578 18.038 ( 0.566 -0.566 0.844) 1.163 19.298 ( 1.701 -1.701 -0.433) 2.445 ======================= Grid point 79 (42/126) ======================= q-point: (-0.34 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( -0.000 -2.765 -21.682) 21.857 1.820 ( -0.000 -24.642 -6.378) 25.454 2.694 ( -0.000 -10.585 -0.602) 10.602 2.970 ( -0.000 -6.023 -8.664) 10.552 3.189 ( 0.000 -10.304 5.874) 11.861 3.571 ( -0.000 -9.930 -8.562) 13.112 4.228 ( 0.000 1.040 14.184) 14.222 4.771 ( 0.000 -9.400 9.932) 13.675 5.089 ( 0.000 -8.174 7.718) 11.242 5.634 ( -0.000 9.662 -2.761) 10.049 6.064 ( 0.000 7.391 7.588) 10.592 6.617 ( -0.000 4.339 -5.532) 7.031 6.899 ( 0.000 5.364 6.336) 8.302 7.687 ( -0.000 -27.763 -11.173) 29.927 10.986 ( 0.000 14.646 10.261) 17.883 11.186 ( -0.000 0.230 -0.053) 0.236 18.210 ( -0.000 4.214 -3.414) 5.424 19.660 ( -0.000 11.724 -18.364) 21.788 ======================= Grid point 80 (43/126) ======================= q-point: (-0.34 -0.06 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( -0.336 -1.804 -23.719) 23.790 1.442 ( 12.841 -22.754 -4.108) 26.448 2.373 ( 14.533 -24.212 -11.204) 30.380 2.654 ( -8.457 -9.269 0.972) 12.585 3.138 ( 5.733 -2.637 -1.758) 6.550 3.601 ( 6.197 -0.321 -2.351) 6.635 4.288 ( 0.535 1.541 7.974) 8.139 4.627 ( 1.196 -3.697 14.588) 15.097 4.880 ( -1.591 -7.958 6.836) 10.611 5.858 ( 4.173 4.519 5.623) 8.334 6.111 ( -2.845 0.637 6.895) 7.486 6.759 ( 5.268 6.619 -9.528) 12.742 7.026 ( 3.059 -1.944 5.722) 6.774 7.165 ( -1.954 -16.686 -8.706) 18.922 11.009 ( -8.529 5.058 0.933) 9.960 11.349 ( 5.106 2.098 9.396) 10.898 18.298 ( -3.371 6.421 -6.198) 9.540 19.901 ( -8.837 17.446 -21.867) 29.336 ======================= Grid point 84 (44/126) ======================= q-point: (-0.34 -0.06 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( 5.923 8.017 1.070) 10.025 2.383 ( 11.683 -10.406 -4.178) 16.194 2.683 ( -7.056 -1.965 1.187) 7.420 3.057 ( -2.909 -4.375 -1.618) 5.497 3.309 ( 3.138 0.658 -1.500) 3.540 4.047 ( 7.588 0.847 -2.072) 7.911 4.159 ( -3.450 -10.596 -1.604) 11.259 4.941 ( -3.175 3.506 3.901) 6.132 5.373 ( 2.190 1.147 3.618) 4.382 5.694 ( -4.145 7.768 -0.836) 8.844 6.101 ( 3.505 12.895 2.117) 13.530 6.460 ( -1.664 6.975 1.281) 7.284 7.070 ( -1.925 14.082 -2.045) 14.359 8.685 ( 17.433 -5.574 -3.090) 18.561 10.117 ( -11.862 -2.530 1.938) 12.283 11.104 ( -2.291 -5.472 1.391) 6.093 18.106 ( -0.066 -1.579 0.583) 1.685 19.393 ( 0.658 -2.080 -3.762) 4.349 ======================= Grid point 85 (45/126) ======================= q-point: ( 0.66 -0.06 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.784 ( -0.158 5.904 4.984) 7.728 2.220 ( -11.664 -10.474 1.628) 15.761 2.563 ( 13.152 -4.154 -1.339) 13.857 3.032 ( 2.072 2.349 -0.852) 3.246 3.327 ( -2.201 -3.437 0.760) 4.151 3.879 ( 0.782 -7.591 -4.519) 8.869 4.070 ( -0.039 -7.823 4.146) 8.854 5.008 ( -2.824 7.182 -4.640) 9.005 5.346 ( -0.070 -0.619 1.962) 2.059 5.881 ( -3.091 12.450 -6.166) 14.233 6.228 ( -9.680 9.208 -1.634) 13.460 6.745 ( 6.558 10.221 6.740) 13.889 7.356 ( 1.650 10.892 -0.684) 11.037 8.668 ( -13.013 2.385 1.079) 13.274 10.067 ( 8.794 -0.855 -0.219) 8.838 10.892 ( 0.666 -12.443 -1.317) 12.530 18.075 ( 0.614 -1.803 0.942) 2.125 19.389 ( 3.306 -2.735 1.347) 4.498 ======================= Grid point 86 (46/126) ======================= q-point: ( 0.66 -0.06 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( -0.015 0.015 3.760) 3.761 1.890 ( -4.355 4.355 2.032) 6.485 2.694 ( 9.245 -9.245 -2.377) 13.289 3.168 ( -1.901 1.901 4.324) 5.091 3.171 ( -0.179 0.179 2.187) 2.201 3.880 ( 3.467 -3.467 -7.267) 8.766 3.880 ( 5.610 -5.610 6.794) 10.445 5.056 ( -3.819 3.819 -8.964) 10.465 5.355 ( 0.445 -0.445 3.896) 3.947 5.995 ( -8.056 8.056 -13.490) 17.657 6.204 ( -12.802 12.802 2.113) 18.228 6.961 ( 0.033 -0.033 6.711) 6.711 7.492 ( 0.074 -0.074 2.392) 2.394 8.503 ( -19.541 19.541 -0.016) 27.636 10.220 ( 5.975 -5.975 3.082) 8.995 10.719 ( 11.072 -11.072 -5.333) 16.542 18.062 ( 1.398 -1.398 1.080) 2.253 19.398 ( 3.604 -3.604 3.104) 5.968 ======================= Grid point 90 (47/126) ======================= q-point: (-0.53 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( -0.000 3.777 -9.675) 10.386 2.709 ( 0.000 0.549 0.974) 1.118 2.713 ( -0.000 -6.409 -3.891) 7.498 3.122 ( 0.000 -0.137 3.078) 3.081 3.250 ( 0.000 1.974 0.391) 2.013 4.042 ( -0.000 0.199 -0.112) 0.228 4.176 ( 0.000 -11.858 9.317) 15.081 5.201 ( -0.000 -12.718 0.107) 12.718 5.304 ( -0.000 8.565 -4.106) 9.498 5.413 ( 0.000 -5.196 3.078) 6.039 5.592 ( 0.000 3.876 0.285) 3.887 6.525 ( -0.000 2.168 -0.711) 2.281 6.584 ( 0.000 3.367 1.318) 3.615 8.949 ( -0.000 -14.706 -3.113) 15.032 10.104 ( 0.000 11.434 2.840) 11.782 11.179 ( -0.000 0.078 -0.010) 0.079 18.156 ( -0.000 1.203 -1.682) 2.068 19.506 ( -0.000 5.518 -1.903) 5.837 ======================= Grid point 91 (48/126) ======================= q-point: (-0.53 -0.07 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( 1.334 0.363 -17.826) 17.879 2.397 ( -6.009 -15.453 -5.546) 17.484 2.691 ( 0.714 -2.206 0.373) 2.348 3.121 ( 0.282 -0.289 1.342) 1.402 3.299 ( 1.494 -0.508 3.034) 3.420 3.896 ( -1.254 -8.408 0.990) 8.558 4.126 ( 7.816 -2.497 6.072) 10.208 4.890 ( 1.853 -15.610 4.139) 16.256 5.075 ( -6.397 -6.114 1.082) 8.915 5.644 ( 7.296 1.351 3.865) 8.366 5.748 ( 1.066 5.947 4.007) 7.250 6.568 ( 1.893 7.046 -4.099) 8.369 6.855 ( 11.773 3.448 3.249) 12.691 8.404 ( -4.830 -27.657 -6.696) 28.864 10.441 ( -2.295 18.153 4.851) 18.930 11.171 ( -1.334 0.815 1.026) 1.870 18.186 ( -1.491 3.189 -3.435) 4.919 19.642 ( -2.495 9.326 -6.675) 11.736 ======================= Grid point 92 (49/126) ======================= q-point: (-0.53 -0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 1.928 -2.140 -19.828) 20.036 1.964 ( -4.428 -10.413 -0.894) 11.351 2.676 ( 9.249 -9.465 -3.280) 13.634 3.128 ( -0.214 0.363 0.273) 0.502 3.299 ( 1.083 -0.987 2.358) 2.776 3.785 ( 3.039 -4.174 -4.371) 6.765 4.209 ( 0.404 -0.292 1.159) 1.262 4.719 ( 14.623 -15.907 8.019) 23.047 4.881 ( 0.281 -6.404 6.651) 9.237 5.708 ( 0.534 -0.915 8.972) 9.034 5.840 ( -2.330 4.568 6.075) 7.950 6.866 ( 7.742 5.983 -3.405) 10.360 7.160 ( 14.357 1.618 -0.458) 14.455 7.723 ( -4.790 -25.716 -6.591) 26.975 10.666 ( -6.007 11.255 0.311) 12.762 11.170 ( -2.999 3.348 5.557) 7.147 18.218 ( -3.570 4.588 -4.849) 7.570 19.755 ( -6.661 9.916 -8.867) 14.877 ======================= Grid point 97 (50/126) ======================= q-point: ( 0.47 -0.07 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( -8.578 8.323 6.759) 13.731 2.148 ( -10.635 -10.160 2.996) 15.010 2.739 ( -2.194 5.180 2.431) 6.128 3.074 ( -2.278 0.005 7.092) 7.449 3.322 ( 4.664 -6.302 -4.235) 8.911 3.845 ( -10.476 3.852 5.125) 12.282 4.210 ( 1.528 -9.131 0.094) 9.258 4.992 ( 0.818 4.038 -7.024) 8.143 5.253 ( -9.556 8.308 -8.122) 15.043 5.802 ( 5.600 1.303 -0.992) 5.834 5.977 ( -5.267 9.114 -9.566) 14.224 6.565 ( 7.276 7.972 6.116) 12.406 7.128 ( 2.778 11.084 1.441) 11.517 8.175 ( -28.402 -3.220 5.734) 29.154 10.420 ( 14.433 -6.421 -1.872) 15.907 11.181 ( 5.166 -3.270 -4.429) 7.550 18.116 ( 0.970 -1.576 0.107) 1.854 19.419 ( 3.204 -2.767 9.636) 10.525 ======================= Grid point 98 (51/126) ======================= q-point: ( 0.47 -0.07 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( -10.290 10.290 8.154) 16.681 1.887 ( 1.277 -1.277 1.192) 2.164 2.786 ( -9.236 9.236 5.408) 14.137 3.039 ( 0.565 -0.565 9.316) 9.350 3.285 ( 6.801 -6.801 -4.755) 10.729 3.796 ( -6.368 6.368 4.343) 9.999 4.097 ( 6.694 -6.694 1.512) 9.587 5.060 ( -3.653 3.653 -6.988) 8.690 5.248 ( -11.463 11.463 -10.707) 19.428 5.874 ( 0.935 -0.935 -1.447) 1.960 5.999 ( -4.431 4.431 -14.837) 16.106 6.841 ( 1.034 -1.034 7.835) 7.971 7.273 ( -5.556 5.556 8.111) 11.293 7.745 ( -15.531 15.531 1.007) 21.987 10.493 ( 8.760 -8.760 1.508) 12.480 11.213 ( 6.808 -6.808 -7.844) 12.418 18.110 ( 1.664 -1.664 0.408) 2.389 19.427 ( 4.078 -4.078 11.647) 12.997 ======================= Grid point 101 (52/126) ======================= q-point: ( 0.28 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 0.000 15.187 1.835) 15.297 2.199 ( 0.000 20.730 3.081) 20.958 2.665 ( 0.000 0.954 7.267) 7.329 3.039 ( -0.000 2.725 -1.050) 2.920 3.383 ( -0.000 1.670 -2.190) 2.754 3.661 ( 0.000 13.175 7.820) 15.321 4.496 ( -0.000 1.061 -9.638) 9.696 5.079 ( -0.000 8.990 -0.994) 9.045 5.309 ( 0.000 -11.884 4.536) 12.720 5.404 ( -0.000 6.605 -8.431) 10.710 5.952 ( -0.000 -11.548 -1.788) 11.686 6.490 ( 0.000 -0.917 2.164) 2.350 6.793 ( -0.000 -9.750 -1.327) 9.840 8.154 ( 0.000 32.387 6.195) 32.974 10.765 ( -0.000 -22.765 -6.645) 23.714 11.181 ( 0.000 -0.156 0.022) 0.158 18.177 ( -0.000 -0.846 -2.537) 2.675 19.255 ( 0.000 2.378 11.478) 11.722 ======================= Grid point 102 (53/126) ======================= q-point: ( 0.28 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 5.638 14.202 -5.255) 16.158 2.475 ( -7.419 10.272 4.428) 13.422 2.734 ( 0.902 2.360 -1.684) 3.036 2.999 ( -1.971 1.027 7.256) 7.589 3.356 ( -0.539 -4.850 -3.197) 5.834 3.903 ( 2.134 9.018 4.641) 10.365 4.337 ( -5.689 -10.034 0.241) 11.536 5.053 ( -6.626 -0.294 -3.396) 7.452 5.332 ( 7.359 3.004 0.260) 7.952 5.601 ( 1.607 -6.884 -1.837) 7.304 5.815 ( 11.612 -1.822 0.011) 11.754 6.472 ( 1.134 1.454 -3.998) 4.403 6.748 ( 10.533 -5.049 2.980) 12.055 8.723 ( -3.985 23.393 3.617) 24.004 10.244 ( -3.824 -18.366 -3.423) 19.070 11.179 ( -0.501 -1.619 -0.471) 1.759 18.159 ( -1.039 0.217 -1.729) 2.029 19.340 ( -0.833 6.295 4.309) 7.674 ======================= Grid point 103 (54/126) ======================= q-point: ( 0.28 -0.08 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( 4.719 6.501 -12.165) 14.578 2.445 ( -10.325 -4.690 1.876) 11.494 2.615 ( -3.345 4.410 0.522) 5.560 2.971 ( -3.040 1.964 6.158) 7.143 3.346 ( 1.321 0.617 -0.914) 1.721 3.961 ( -6.465 -7.399 3.484) 10.425 4.158 ( 4.203 4.200 1.723) 6.187 4.898 ( -3.650 -5.051 -0.859) 6.291 5.359 ( 2.843 -7.329 -1.187) 7.950 5.585 ( 6.826 -0.334 3.009) 7.467 5.968 ( 10.492 -10.764 2.336) 15.212 6.684 ( 10.026 6.501 -8.327) 14.564 7.008 ( 15.305 2.658 4.740) 16.242 8.767 ( -7.171 -9.427 -0.900) 11.879 10.067 ( -0.442 7.380 0.494) 7.410 11.074 ( -6.475 -1.322 0.192) 6.612 18.145 ( -2.096 1.590 -1.654) 3.108 19.460 ( -2.597 8.154 -0.092) 8.558 ======================= Grid point 104 (55/126) ======================= q-point: (-0.72 -0.08 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.954 ( -1.100 -0.108 -9.126) 9.193 2.032 ( -5.314 -7.098 -3.604) 9.571 2.789 ( -3.750 9.128 3.369) 10.428 3.062 ( 5.222 4.698 2.916) 7.605 3.258 ( -2.146 -6.418 -1.172) 6.868 3.828 ( -2.044 2.776 3.356) 4.811 4.178 ( -7.479 1.179 -5.669) 9.458 4.778 ( 3.760 -5.090 8.770) 10.815 5.370 ( 7.305 -3.633 -3.514) 8.883 5.661 ( 4.456 -4.411 5.545) 8.370 5.901 ( 13.009 -15.969 3.313) 20.862 7.003 ( 6.407 3.590 -4.600) 8.666 7.410 ( 13.231 5.062 0.040) 14.166 8.274 ( 1.314 -24.431 -1.428) 24.508 10.325 ( -1.507 13.325 -0.345) 13.415 10.883 ( -11.210 2.532 2.397) 11.739 18.138 ( -2.844 2.709 -1.924) 4.374 19.547 ( -5.276 7.614 -2.039) 9.485 ======================= Grid point 110 (56/126) ======================= q-point: ( 0.28 -0.08 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( -9.713 9.713 11.027) 17.615 1.681 ( -13.041 13.041 1.299) 18.488 2.530 ( 2.180 -2.180 -0.188) 3.088 2.642 ( -23.113 23.113 6.565) 33.339 2.903 ( 1.647 -1.647 14.109) 14.300 3.844 ( -4.909 4.909 -4.983) 8.546 4.317 ( 3.746 -3.746 -1.714) 5.568 4.983 ( -4.708 4.708 -2.773) 7.213 5.026 ( -4.852 4.852 -14.521) 16.061 6.126 ( 4.641 -4.641 -3.841) 7.604 6.165 ( -1.808 1.808 -14.354) 14.580 6.651 ( -1.485 1.485 13.551) 13.713 6.798 ( -6.234 6.234 13.111) 15.799 7.307 ( -5.375 5.375 -2.991) 8.169 10.835 ( 7.917 -7.917 0.360) 11.202 11.594 ( 3.482 -3.482 -10.073) 11.213 18.203 ( 1.957 -1.957 -2.809) 3.943 19.259 ( 3.703 -3.703 23.946) 24.512 ======================= Grid point 112 (57/126) ======================= q-point: ( 0.09 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.435 ( 0.000 14.233 0.000) 14.233 1.172 ( 0.000 26.688 0.000) 26.688 1.953 ( 0.000 38.408 0.000) 38.408 2.760 ( -0.000 -1.590 -0.000) 1.590 3.114 ( 0.000 9.246 0.000) 9.246 3.247 ( 0.000 4.228 0.000) 4.228 4.544 ( -0.000 -0.215 -0.000) 0.215 4.741 ( 0.000 6.120 0.000) 6.120 5.390 ( 0.000 0.456 0.000) 0.456 5.841 ( -0.000 -11.064 -0.000) 11.064 6.369 ( -0.000 -6.238 -0.000) 6.238 6.503 ( -0.000 -1.066 -0.000) 1.066 6.740 ( 0.000 25.876 0.000) 25.876 7.158 ( -0.000 -4.788 -0.000) 4.788 11.189 ( -0.000 -0.196 -0.000) 0.196 11.640 ( -0.000 -13.691 -0.000) 13.691 18.323 ( -0.000 -2.784 -0.000) 2.784 18.922 ( 0.000 3.035 0.000) 3.035 ======================= Grid point 113 (58/126) ======================= q-point: ( 0.09 -0.09 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 7.105 17.149 0.000) 18.562 1.793 ( 7.009 19.706 0.000) 20.915 2.515 ( 2.346 5.564 0.000) 6.038 2.862 ( -5.938 5.407 0.000) 8.031 2.999 ( -5.070 22.784 0.000) 23.341 3.691 ( 14.062 -0.988 -0.000) 14.096 4.454 ( -8.231 0.907 0.000) 8.280 4.995 ( 7.432 8.210 0.000) 11.074 5.295 ( -5.425 1.141 0.000) 5.544 5.792 ( 15.709 -10.939 -0.000) 19.143 6.165 ( -2.106 -9.650 -0.000) 9.878 6.457 ( -1.063 -0.059 0.000) 1.064 7.033 ( 0.783 -1.814 -0.000) 1.976 7.401 ( 2.107 27.747 0.000) 27.827 10.932 ( -13.920 -6.890 0.000) 15.532 11.471 ( 7.051 -12.707 -0.000) 14.532 18.249 ( -1.239 -2.728 -0.000) 2.996 19.012 ( 0.725 4.676 0.000) 4.732 ======================= Grid point 114 (59/126) ======================= q-point: ( 0.09 -0.09 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( 13.576 17.807 0.000) 22.392 2.051 ( -8.651 7.543 0.000) 11.477 2.702 ( 3.905 6.701 0.000) 7.756 2.768 ( -4.147 3.568 0.000) 5.470 3.430 ( -3.137 -0.451 0.000) 3.169 3.723 ( 4.568 6.206 0.000) 7.706 4.207 ( -13.649 -3.143 0.000) 14.006 5.155 ( 3.186 -1.150 -0.000) 3.387 5.520 ( 11.648 5.733 -0.000) 12.982 5.741 ( -2.386 -11.163 -0.000) 11.415 6.121 ( 14.777 -3.533 -0.000) 15.193 6.550 ( 6.437 4.793 -0.000) 8.025 7.027 ( 6.158 -3.676 -0.000) 7.171 8.044 ( 0.806 29.727 0.000) 29.738 10.458 ( -10.516 -12.685 -0.000) 16.477 11.300 ( -1.717 -9.815 -0.000) 9.964 18.169 ( -1.844 -1.727 0.000) 2.527 19.137 ( 0.554 5.822 0.000) 5.848 ======================= Grid point 115 (60/126) ======================= q-point: ( 0.09 -0.09 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.878 ( -5.927 5.579 0.000) 8.140 2.146 ( 6.673 13.152 0.000) 14.748 2.710 ( -1.814 -2.961 -0.000) 3.473 2.746 ( -3.338 -4.589 -0.000) 5.674 3.229 ( -5.373 5.884 0.000) 7.968 3.814 ( -13.348 -4.480 0.000) 14.080 4.077 ( 4.296 7.755 0.000) 8.865 5.133 ( 2.467 -11.067 -0.000) 11.338 5.428 ( -4.262 -1.900 0.000) 4.666 5.801 ( 10.308 -4.030 -0.000) 11.067 6.382 ( 14.526 -3.434 -0.000) 14.926 6.835 ( 6.125 7.024 0.000) 9.320 7.211 ( 12.534 1.910 -0.000) 12.679 8.618 ( 5.846 16.828 0.000) 17.815 10.049 ( -5.259 -7.844 -0.000) 9.444 10.984 ( -11.099 -7.801 0.000) 13.566 18.106 ( -1.991 -0.420 0.000) 2.035 19.262 ( -0.666 5.942 0.000) 5.979 ======================= Grid point 116 (61/126) ======================= q-point: ( 0.09 -0.09 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( -9.113 7.627 0.000) 11.884 2.076 ( -4.264 -8.474 -0.000) 9.486 2.705 ( -1.059 1.526 0.000) 1.857 2.951 ( 10.439 7.237 -0.000) 12.702 3.220 ( -6.503 3.263 0.000) 7.276 3.614 ( -5.066 4.861 0.000) 7.021 4.100 ( -5.767 -2.285 0.000) 6.204 4.924 ( 2.207 -7.693 -0.000) 8.003 5.434 ( 0.047 1.946 0.000) 1.946 5.861 ( 7.531 -6.813 -0.000) 10.155 6.536 ( 14.829 -11.218 -0.000) 18.594 7.073 ( 2.916 5.215 0.000) 5.975 7.456 ( 1.869 4.389 0.000) 4.770 8.883 ( 17.083 -13.843 -0.000) 21.987 10.060 ( 1.037 13.076 0.000) 13.118 10.536 ( -19.403 -3.343 0.000) 19.689 18.071 ( -1.662 0.798 0.000) 1.844 19.341 ( -2.701 4.769 0.000) 5.480 ======================= Grid point 123 (62/126) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.094 ( -0.000 0.000 -5.089) 5.089 0.094 ( -0.000 0.000 -5.089) 5.089 0.806 ( -0.000 0.000 -42.231) 42.231 2.840 ( 0.000 -0.000 5.030) 5.030 2.840 ( 0.000 -0.000 5.030) 5.030 4.229 ( 0.000 -0.000 1.669) 1.669 4.499 ( 0.000 -0.000 6.294) 6.294 4.499 ( 0.000 -0.000 6.294) 6.294 4.618 ( 0.000 -0.000 0.244) 0.244 6.008 ( 0.000 -0.000 5.407) 5.407 6.008 ( 0.000 -0.000 5.407) 5.407 6.633 ( -0.000 0.000 -9.097) 9.097 6.633 ( -0.000 0.000 -9.097) 9.097 7.280 ( 0.000 -0.000 8.655) 8.655 11.194 ( -0.000 0.000 -0.056) 0.056 11.194 ( -0.000 0.000 -0.056) 0.056 18.440 ( -0.000 0.000 -5.074) 5.074 21.168 ( 0.000 -0.000 4.919) 4.919 ======================= Grid point 126 (63/126) ======================= q-point: (-0.10 -0.10 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( 15.563 15.563 0.703) 22.021 1.864 ( -2.255 -2.255 -1.021) 3.349 2.702 ( 8.590 8.590 -3.161) 12.553 2.814 ( -0.643 -0.643 -12.275) 12.309 3.351 ( 0.889 0.889 1.752) 2.157 3.746 ( 1.238 1.238 -0.528) 1.829 4.078 ( -7.769 -7.769 -0.550) 11.000 5.160 ( 3.818 3.818 3.502) 6.435 5.457 ( 8.977 8.977 9.825) 16.053 5.875 ( -3.959 -3.959 -1.153) 5.717 6.276 ( 4.266 4.266 13.144) 14.462 6.689 ( 0.613 0.613 -7.039) 7.092 7.107 ( 7.598 7.598 -8.696) 13.823 7.733 ( 14.963 14.963 -0.364) 21.165 10.469 ( -9.288 -9.288 -0.951) 13.169 11.348 ( -8.188 -8.188 5.675) 12.896 18.134 ( -1.521 -1.521 2.531) 3.322 19.200 ( 0.150 0.150 -10.862) 10.864 ======================= Grid point 127 (64/126) ======================= q-point: (-0.10 -0.10 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( -2.809 -2.809 -3.111) 5.046 2.009 ( 13.324 13.324 7.412) 20.248 2.781 ( -5.314 -5.314 -6.482) 9.924 2.915 ( -6.510 -6.510 -1.468) 9.322 3.009 ( 4.875 4.875 -2.766) 7.429 3.723 ( -8.124 -8.124 -1.747) 11.621 4.041 ( 4.667 4.667 0.749) 6.642 5.297 ( 2.710 2.710 3.295) 5.054 5.321 ( -8.204 -8.204 1.823) 11.745 6.039 ( 4.712 4.712 -4.992) 8.326 6.534 ( 7.747 7.747 11.097) 15.595 6.774 ( 3.717 3.717 -2.164) 5.684 7.356 ( 3.769 3.769 -4.008) 6.670 8.493 ( 20.674 20.674 -0.360) 29.239 10.103 ( -7.767 -7.767 -2.162) 11.195 10.915 ( -12.691 -12.691 3.530) 18.292 18.075 ( -1.246 -1.246 1.303) 2.192 19.234 ( 1.156 1.156 -3.957) 4.282 ======================= Grid point 128 (65/126) ======================= q-point: (-0.10 -0.10 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( -0.697 -0.697 -4.728) 4.830 2.092 ( -5.476 -5.476 4.636) 9.025 2.652 ( 1.596 1.596 1.802) 2.888 3.070 ( -0.924 -0.924 -0.443) 1.380 3.074 ( 7.644 7.644 -4.053) 11.545 3.516 ( -1.609 -1.609 -3.614) 4.270 4.003 ( -4.714 -4.714 6.932) 9.618 5.081 ( -2.611 -2.611 -5.087) 6.285 5.376 ( 1.018 1.018 2.981) 3.311 6.133 ( 0.707 0.707 -8.633) 8.691 6.840 ( 5.390 5.390 9.577) 12.240 6.920 ( 2.225 2.225 -0.071) 3.147 7.408 ( -0.599 -0.599 -0.529) 0.999 9.348 ( 18.483 18.483 0.205) 26.139 9.869 ( -3.055 -3.055 -3.560) 5.598 10.315 ( -15.005 -15.005 2.522) 21.370 18.038 ( -0.499 -0.499 0.848) 1.103 19.274 ( 0.580 0.580 -1.024) 1.312 ======================= Grid point 134 (66/126) ======================= q-point: (-0.29 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( -0.000 -1.372 -24.450) 24.488 1.272 ( -0.000 -27.906 -5.375) 28.419 2.210 ( -0.000 -32.328 -13.223) 34.928 2.862 ( 0.000 -4.970 1.134) 5.098 2.956 ( 0.000 -10.954 8.286) 13.735 3.543 ( -0.000 7.154 -9.553) 11.935 4.273 ( 0.000 2.665 11.715) 12.015 4.619 ( 0.000 -5.462 9.654) 11.092 4.915 ( 0.000 -8.990 10.345) 13.705 5.798 ( 0.000 6.089 0.652) 6.124 6.146 ( 0.000 -0.359 8.378) 8.386 6.712 ( -0.000 4.441 -7.782) 8.960 6.971 ( 0.000 1.343 9.265) 9.362 7.202 ( -0.000 -17.548 -11.369) 20.909 11.190 ( -0.000 0.212 -0.071) 0.224 11.200 ( 0.000 5.690 10.342) 11.804 18.336 ( -0.000 7.719 -6.988) 10.412 20.005 ( -0.000 22.474 -21.998) 31.448 ======================= Grid point 135 (67/126) ======================= q-point: (-0.29 -0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( 21.185 -21.185 -2.710) 30.082 1.032 ( 8.483 -8.483 -15.844) 19.873 1.841 ( 19.288 -19.288 -27.371) 38.642 2.619 ( -3.330 3.330 7.139) 8.553 2.989 ( 10.639 -10.639 7.059) 16.619 3.702 ( -8.458 8.458 -8.796) 14.848 4.312 ( -0.737 0.737 7.282) 7.356 4.589 ( 2.397 -2.397 19.505) 19.797 4.728 ( 4.401 -4.401 2.631) 6.757 5.915 ( -0.216 0.216 6.578) 6.585 6.066 ( 3.140 -3.140 4.579) 6.378 6.864 ( 2.397 -2.397 -10.605) 11.134 6.869 ( 1.783 -1.783 -10.306) 10.610 7.043 ( 0.904 -0.904 12.751) 12.815 11.101 ( -4.430 4.430 -0.192) 6.268 11.329 ( 3.933 -3.933 8.258) 9.956 18.434 ( -5.783 5.783 -8.423) 11.740 20.327 ( -21.424 21.424 -18.563) 35.533 ======================= Grid point 139 (68/126) ======================= q-point: (-0.29 -0.11 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( 3.369 7.481 1.632) 8.366 2.175 ( 13.173 -8.498 -2.622) 15.894 2.605 ( -14.242 -5.081 2.479) 15.323 3.011 ( -0.295 0.757 -3.085) 3.190 3.283 ( 6.101 -3.611 -3.534) 7.922 3.890 ( -1.943 -11.216 -3.000) 11.771 4.052 ( 2.234 -2.922 1.736) 4.067 5.075 ( -3.212 7.305 2.434) 8.343 5.346 ( -0.277 -2.734 1.993) 3.394 5.928 ( -1.035 13.601 -1.777) 13.755 6.297 ( 3.956 7.466 4.996) 9.816 6.672 ( -0.808 10.910 0.065) 10.940 7.339 ( 0.005 10.308 -2.488) 10.604 8.646 ( 14.841 3.881 -1.202) 15.387 10.065 ( -8.305 -2.492 -0.390) 8.680 10.926 ( -3.992 -11.814 2.161) 12.656 18.071 ( -0.199 -1.659 0.574) 1.767 19.348 ( 0.640 -2.077 -2.890) 3.616 ======================= Grid point 140 (69/126) ======================= q-point: ( 0.71 -0.11 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.861 ( 1.643 1.360 0.176) 2.140 2.015 ( -5.323 -8.967 0.579) 10.444 2.543 ( 4.493 2.592 1.694) 5.457 3.112 ( 2.782 4.060 0.439) 4.941 3.213 ( 0.309 -6.037 0.423) 6.059 3.757 ( 4.532 -4.322 -5.354) 8.239 3.886 ( -2.576 -8.874 5.472) 10.739 5.123 ( -2.992 3.594 -6.854) 8.298 5.330 ( 1.667 -0.793 4.521) 4.883 6.136 ( -5.404 11.128 -11.643) 16.988 6.428 ( -7.216 9.842 5.701) 13.470 6.908 ( 3.989 5.007 4.874) 8.046 7.466 ( 1.473 -0.077 0.357) 1.517 8.893 ( -13.570 18.557 -0.295) 22.991 10.053 ( 8.389 -0.353 1.283) 8.494 10.566 ( 2.479 -18.709 -2.063) 18.985 18.042 ( 0.511 -1.314 0.675) 1.563 19.337 ( 2.143 -2.164 0.783) 3.144 ======================= Grid point 145 (70/126) ======================= q-point: (-0.48 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( -0.000 1.618 -18.493) 18.563 2.433 ( -0.000 -18.700 -8.904) 20.712 2.724 ( 0.000 -0.008 2.407) 2.407 3.119 ( 0.000 0.163 0.905) 0.920 3.261 ( 0.000 -4.477 3.520) 5.695 3.960 ( 0.000 -5.774 15.862) 16.880 3.982 ( -0.000 -7.038 -6.099) 9.314 4.857 ( 0.000 -17.930 5.562) 18.773 5.214 ( 0.000 -11.255 2.698) 11.574 5.509 ( -0.000 9.826 -4.642) 10.867 5.745 ( 0.000 8.516 6.303) 10.595 6.598 ( -0.000 4.805 -2.676) 5.499 6.683 ( 0.000 4.642 4.576) 6.518 8.457 ( -0.000 -28.076 -7.113) 28.963 10.467 ( 0.000 19.247 6.248) 20.236 11.182 ( -0.000 0.192 -0.031) 0.195 18.202 ( -0.000 3.551 -3.732) 5.151 19.668 ( -0.000 10.025 -6.840) 12.136 ======================= Grid point 146 (71/126) ======================= q-point: (-0.48 -0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( -0.673 -0.642 -21.712) 21.732 2.013 ( 1.186 -21.297 -6.589) 22.325 2.589 ( -2.199 -6.779 2.305) 7.490 3.113 ( 1.413 -4.080 -3.452) 5.528 3.189 ( 8.149 -8.033 5.258) 12.593 3.745 ( 0.916 -7.381 -5.702) 9.372 4.079 ( 9.358 -0.519 8.572) 12.701 4.560 ( 1.760 -13.146 9.697) 16.430 4.934 ( -4.125 -7.425 3.720) 9.273 5.698 ( 0.747 3.494 2.676) 4.464 5.887 ( -1.920 6.408 7.310) 9.909 6.719 ( 4.279 6.713 -2.397) 8.314 6.901 ( 10.636 1.047 4.151) 11.465 7.832 ( -4.393 -26.135 -8.364) 27.790 10.775 ( -4.329 13.347 3.832) 14.545 11.196 ( 0.229 1.467 2.415) 2.835 18.285 ( -2.572 6.432 -6.151) 9.264 19.874 ( -4.357 12.965 -9.220) 16.495 ======================= Grid point 147 (72/126) ======================= q-point: (-0.48 -0.12 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( 1.375 -1.375 -21.258) 21.347 1.749 ( 10.593 -10.593 -1.684) 15.075 2.503 ( 5.494 -5.494 1.296) 7.877 3.034 ( 10.894 -10.894 -11.508) 19.229 3.223 ( 5.225 -5.225 5.193) 9.031 3.711 ( 3.370 -3.370 -2.836) 5.545 4.209 ( 0.677 -0.677 3.242) 3.380 4.408 ( 9.766 -9.766 12.413) 18.569 4.801 ( 2.347 -2.347 5.664) 6.564 5.722 ( -1.856 1.856 7.559) 8.002 5.934 ( -3.909 3.909 6.675) 8.667 6.891 ( 3.600 -3.600 6.356) 8.144 7.206 ( 4.909 -4.909 -7.500) 10.220 7.285 ( 8.134 -8.134 -6.438) 13.183 10.855 ( -7.411 7.411 -0.566) 10.495 11.227 ( -1.595 1.595 6.377) 6.764 18.331 ( -6.026 6.026 -7.139) 11.118 19.973 ( -10.714 10.714 -9.487) 17.877 ======================= Grid point 152 (73/126) ======================= q-point: ( 0.52 -0.12 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( -8.377 11.932 1.916) 14.705 1.941 ( -7.387 -8.506 2.850) 11.621 2.862 ( 6.133 5.014 2.641) 8.351 3.056 ( 2.420 -2.313 3.938) 5.168 3.136 ( -2.714 -8.935 1.328) 9.432 3.928 ( -2.539 0.983 0.578) 2.784 3.994 ( 0.784 -8.045 3.613) 8.853 5.108 ( -0.542 5.770 -6.802) 8.936 5.359 ( -0.158 0.373 -4.980) 4.996 5.911 ( -2.640 10.127 -0.346) 10.471 6.133 ( -8.883 6.450 -12.376) 16.543 6.752 ( 5.507 7.720 6.481) 11.486 7.337 ( -0.858 8.071 4.470) 9.266 8.196 ( -24.837 7.249 2.092) 25.957 10.290 ( 11.037 -6.133 1.322) 12.695 11.052 ( 7.711 -9.070 -5.610) 13.160 18.083 ( 0.915 -1.528 -0.283) 1.803 19.363 ( 1.996 -2.500 7.385) 8.048 ======================= Grid point 156 (74/126) ======================= q-point: ( 0.33 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( -0.000 14.648 -4.212) 15.242 2.578 ( 0.000 15.187 2.156) 15.339 2.688 ( 0.000 1.229 2.407) 2.703 3.034 ( 0.000 -1.875 3.937) 4.361 3.349 ( -0.000 -4.061 -2.883) 4.980 3.889 ( 0.000 8.348 5.099) 9.782 4.387 ( -0.000 -13.528 -1.400) 13.601 5.205 ( 0.000 3.378 0.522) 3.418 5.226 ( 0.000 4.776 2.009) 5.182 5.507 ( -0.000 0.091 -7.221) 7.221 5.720 ( -0.000 -9.345 -0.416) 9.355 6.489 ( 0.000 0.950 0.850) 1.274 6.609 ( -0.000 -6.621 -0.296) 6.628 8.768 ( 0.000 24.457 4.134) 24.804 10.288 ( -0.000 -21.011 -4.441) 21.475 11.179 ( 0.000 -0.041 0.008) 0.042 18.170 ( -0.000 0.305 -1.805) 1.831 19.349 ( 0.000 6.532 4.578) 7.976 ======================= Grid point 157 (75/126) ======================= q-point: ( 0.33 -0.13 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.764 ( 3.836 10.250 -11.129) 15.608 2.622 ( -6.357 2.486 1.505) 6.990 2.716 ( -5.572 -3.182 -1.976) 6.714 3.016 ( 0.005 0.397 7.697) 7.708 3.301 ( 2.144 -0.301 -2.636) 3.411 4.003 ( 1.958 -7.811 3.594) 8.819 4.065 ( 2.681 -4.941 5.749) 8.040 5.076 ( -11.838 -0.177 -3.049) 12.226 5.278 ( 3.455 -10.580 0.362) 11.136 5.498 ( 2.519 1.016 1.022) 2.902 5.750 ( 10.813 -5.086 0.679) 11.968 6.528 ( 3.760 4.266 -5.096) 7.636 6.725 ( 11.491 2.160 4.089) 12.387 8.915 ( -5.963 -8.553 -0.710) 10.451 10.075 ( -0.301 5.948 0.334) 5.965 11.160 ( -2.147 -0.389 0.048) 2.182 18.181 ( -1.311 2.108 -1.952) 3.157 19.504 ( -1.530 9.433 0.005) 9.556 ======================= Grid point 158 (76/126) ======================= q-point: (-0.67 -0.13 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( 1.185 2.221 -16.157) 16.352 2.216 ( -11.711 -12.455 -0.899) 17.120 2.791 ( 3.603 6.667 2.206) 7.892 3.003 ( 0.082 -0.295 6.188) 6.196 3.293 ( -0.642 -4.053 -0.869) 4.195 3.847 ( 0.712 -2.484 3.423) 4.289 4.208 ( 5.224 0.667 0.884) 5.340 4.805 ( -6.902 -4.359 1.965) 8.396 5.138 ( 12.280 -15.176 -1.784) 19.603 5.596 ( 2.157 0.467 3.512) 4.147 5.738 ( 3.560 -7.970 5.184) 10.152 6.825 ( 9.993 6.179 -5.652) 13.038 7.076 ( 16.169 3.681 3.108) 16.871 8.363 ( -7.157 -25.244 -2.947) 26.404 10.351 ( -1.155 16.266 1.160) 16.348 11.068 ( -6.493 0.578 1.328) 6.653 18.201 ( -2.989 3.901 -2.607) 5.563 19.650 ( -4.484 9.989 -2.406) 11.211 ======================= Grid point 159 (77/126) ======================= q-point: (-0.67 -0.13 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( 0.805 -0.805 -0.088) 1.142 1.979 ( 0.627 -0.627 -16.674) 16.698 2.933 ( -4.626 4.626 9.665) 11.671 2.989 ( 10.919 -10.919 -3.691) 15.877 3.236 ( -3.774 3.774 1.411) 5.521 3.862 ( -0.001 0.001 1.038) 1.038 4.218 ( -1.962 1.962 -4.702) 5.460 4.706 ( 1.456 -1.456 9.454) 9.676 5.133 ( 19.773 -19.773 -4.689) 28.354 5.578 ( 2.225 -2.225 5.837) 6.631 5.703 ( 2.401 -2.401 6.380) 7.228 7.008 ( 3.273 -3.273 -1.215) 4.785 7.483 ( 3.024 -3.024 -2.751) 5.085 7.815 ( 13.593 -13.593 -1.838) 19.311 10.546 ( -7.657 7.657 -0.892) 10.866 10.976 ( -5.893 5.893 3.487) 9.034 18.212 ( -4.269 4.269 -2.938) 6.714 19.711 ( -7.948 7.948 -3.105) 11.661 ======================= Grid point 167 (78/126) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 0.000 17.101 0.000) 17.101 1.701 ( 0.000 24.140 0.000) 24.140 2.482 ( 0.000 9.738 0.000) 9.738 2.885 ( 0.000 14.397 0.000) 14.397 3.301 ( 0.000 7.826 0.000) 7.826 3.342 ( 0.000 6.347 0.000) 6.347 4.557 ( 0.000 1.714 0.000) 1.714 4.900 ( 0.000 8.871 0.000) 8.871 5.417 ( 0.000 2.397 0.000) 2.397 5.566 ( -0.000 -15.026 -0.000) 15.026 6.192 ( -0.000 -10.110 -0.000) 10.110 6.481 ( -0.000 -0.957 -0.000) 0.957 6.998 ( -0.000 -7.450 -0.000) 7.450 7.393 ( 0.000 32.361 0.000) 32.361 11.185 ( -0.000 -0.209 -0.000) 0.209 11.291 ( -0.000 -19.693 -0.000) 19.693 18.262 ( -0.000 -2.827 -0.000) 2.827 19.004 ( 0.000 4.913 0.000) 4.913 ======================= Grid point 168 (79/126) ======================= q-point: ( 0.14 -0.14 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( 7.181 18.092 0.000) 19.465 2.162 ( -1.911 15.423 0.000) 15.541 2.612 ( 3.446 5.742 0.000) 6.696 2.929 ( -9.638 1.455 0.000) 9.747 3.416 ( 1.739 10.069 0.000) 10.218 3.655 ( 4.245 2.747 -0.000) 5.057 4.464 ( -10.522 -1.105 0.000) 10.580 5.130 ( 0.615 1.609 0.000) 1.723 5.291 ( 7.430 -0.576 -0.000) 7.453 5.656 ( 10.895 -0.420 -0.000) 10.903 5.950 ( 0.549 -10.534 -0.000) 10.549 6.470 ( 1.262 1.525 0.000) 1.980 6.890 ( 6.569 -9.099 -0.000) 11.223 8.067 ( -1.907 32.811 0.000) 32.867 10.686 ( -10.837 -17.177 -0.000) 20.310 11.263 ( 4.663 -6.460 -0.000) 7.967 18.200 ( -1.104 -1.819 -0.000) 2.128 19.130 ( 0.172 6.761 0.000) 6.763 ======================= Grid point 169 (80/126) ======================= q-point: ( 0.14 -0.14 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( 11.090 14.538 0.000) 18.285 2.228 ( -10.032 9.717 0.000) 13.967 2.776 ( -4.713 -3.769 0.000) 6.035 2.811 ( -1.288 2.839 0.000) 3.118 3.334 ( -4.463 -1.686 0.000) 4.771 3.948 ( 5.400 9.336 0.000) 10.785 4.121 ( -12.770 -4.971 0.000) 13.703 5.061 ( 2.492 -7.185 -0.000) 7.605 5.519 ( 0.588 -6.186 -0.000) 6.214 5.579 ( 6.238 -2.649 -0.000) 6.777 6.085 ( 14.036 -2.190 -0.000) 14.205 6.675 ( 8.618 6.570 -0.000) 10.837 6.930 ( 12.844 -3.713 -0.000) 13.370 8.607 ( -3.116 21.495 0.000) 21.720 10.165 ( -5.797 -13.379 -0.000) 14.581 11.143 ( -4.423 -5.231 -0.000) 6.850 18.147 ( -1.870 -0.255 0.000) 1.887 19.278 ( -0.835 7.792 0.000) 7.836 ======================= Grid point 170 (81/126) ======================= q-point: ( 0.14 -0.14 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.003 ( -5.998 5.979 0.000) 8.469 2.208 ( -8.133 -7.462 0.000) 11.038 2.664 ( 5.866 4.549 -0.000) 7.423 2.821 ( -0.791 7.002 0.000) 7.046 3.331 ( -3.430 1.965 0.000) 3.953 3.756 ( -8.586 -0.560 0.000) 8.604 4.193 ( -1.823 3.612 0.000) 4.046 4.878 ( 1.637 -11.809 -0.000) 11.922 5.417 ( 1.527 -0.031 -0.000) 1.527 5.703 ( 7.436 -4.743 -0.000) 8.820 6.215 ( 15.071 -13.100 -0.000) 19.969 6.966 ( 7.058 5.580 -0.000) 8.998 7.283 ( 14.546 4.925 -0.000) 15.358 8.691 ( 1.053 -10.856 -0.000) 10.907 10.054 ( -0.215 9.299 0.000) 9.301 10.873 ( -12.887 -2.879 0.000) 13.205 18.114 ( -2.313 1.224 0.000) 2.617 19.401 ( -2.958 7.398 0.000) 7.967 ======================= Grid point 171 (82/126) ======================= q-point: ( 0.14 0.86 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( 1.719 -1.719 -0.000) 2.432 1.993 ( -7.589 7.589 0.000) 10.733 2.737 ( -1.305 1.305 0.000) 1.845 3.039 ( -1.381 1.381 0.000) 1.953 3.258 ( -0.498 0.498 0.000) 0.705 3.730 ( -4.618 4.618 0.000) 6.531 4.106 ( -4.554 4.554 0.000) 6.440 4.783 ( 6.221 -6.221 -0.000) 8.798 5.464 ( -0.531 0.531 0.000) 0.751 5.714 ( 6.845 -6.845 -0.000) 9.681 6.229 ( 17.542 -17.542 -0.000) 24.808 7.121 ( 0.711 -0.711 -0.000) 1.005 7.536 ( -1.510 1.510 0.000) 2.135 8.499 ( 18.491 -18.491 -0.000) 26.150 10.285 ( -5.098 5.098 0.000) 7.210 10.603 ( -10.574 10.574 0.000) 14.954 18.102 ( -2.157 2.157 0.000) 3.050 19.449 ( -5.522 5.522 0.000) 7.809 ======================= Grid point 191 (83/126) ======================= q-point: (-0.25 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( -0.000 -29.176 -4.033) 29.454 0.892 ( -0.000 -29.500 -7.016) 30.323 1.664 ( -0.000 -11.734 -35.748) 37.624 2.756 ( 0.000 -4.710 7.790) 9.103 2.769 ( 0.000 -6.528 9.304) 11.366 3.823 ( -0.000 18.635 -8.191) 20.355 4.321 ( 0.000 1.718 10.214) 10.358 4.524 ( 0.000 -5.036 12.065) 13.074 4.712 ( 0.000 -9.679 6.718) 11.782 5.889 ( 0.000 2.816 2.886) 4.032 6.041 ( 0.000 -8.460 6.395) 10.605 6.789 ( -0.000 2.761 -9.151) 9.558 6.895 ( -0.000 -6.776 -9.136) 11.375 7.040 ( 0.000 -0.207 12.494) 12.496 11.194 ( -0.000 0.127 -0.082) 0.151 11.231 ( 0.000 -1.768 5.464) 5.743 18.500 ( -0.000 6.886 -8.912) 11.262 20.600 ( -0.000 32.373 -11.059) 34.210 ======================= Grid point 196 (84/126) ======================= q-point: (-0.25 -0.15 0.61) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( 2.113 -1.510 -4.104) 4.857 2.062 ( 2.897 -3.490 5.007) 6.756 2.548 ( -6.130 1.228 1.957) 6.551 3.067 ( 1.225 3.771 -4.399) 5.922 3.175 ( 3.335 -5.631 -3.083) 7.234 3.701 ( 0.054 -6.754 -6.053) 9.069 3.961 ( -3.469 -5.565 7.726) 10.134 5.190 ( -3.380 3.104 -1.979) 4.997 5.292 ( 1.798 -1.744 2.881) 3.817 6.205 ( -0.753 11.533 -7.337) 13.689 6.448 ( 5.485 7.448 10.454) 13.958 6.852 ( 0.713 6.023 -0.833) 6.122 7.447 ( 0.370 0.381 -1.609) 1.694 8.896 ( 13.499 19.435 0.006) 23.663 10.014 ( -5.187 -2.517 -2.630) 6.337 10.616 ( -6.982 -17.607 2.996) 19.176 18.041 ( -0.345 -1.231 0.532) 1.384 19.311 ( 0.362 -1.373 -1.897) 2.370 ======================= Grid point 197 (85/126) ======================= q-point: ( 0.75 -0.15 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( 4.408 -4.408 -7.360) 9.645 1.912 ( -0.723 0.723 6.466) 6.546 2.622 ( -3.234 3.234 1.003) 4.682 3.091 ( 2.983 -2.983 0.512) 4.249 3.189 ( -0.451 0.451 0.027) 0.639 3.665 ( 4.761 -4.761 -8.128) 10.555 3.774 ( 0.367 -0.367 9.081) 9.095 5.170 ( -1.448 1.448 -7.218) 7.503 5.314 ( 0.770 -0.770 5.421) 5.530 6.313 ( -5.457 5.457 -14.460) 16.391 6.603 ( -5.527 5.527 11.849) 14.195 6.950 ( 0.533 -0.533 2.335) 2.453 7.423 ( 2.122 -2.122 0.210) 3.009 9.325 ( -18.594 18.594 -1.003) 26.315 10.051 ( 2.053 -2.053 4.562) 5.407 10.163 ( 14.973 -14.973 -4.464) 21.641 18.023 ( 0.484 -0.484 0.529) 0.865 19.303 ( 1.075 -1.075 0.018) 1.520 ======================= Grid point 202 (86/126) ======================= q-point: (-0.44 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( -0.000 0.355 -22.090) 22.093 1.973 ( -0.000 -25.186 -9.714) 26.994 2.670 ( 0.000 -5.971 2.595) 6.510 3.046 ( 0.000 -13.911 9.295) 16.731 3.107 ( -0.000 -3.838 -4.094) 5.612 3.741 ( -0.000 -12.829 -9.385) 15.895 3.961 ( 0.000 3.872 12.954) 13.520 4.553 ( 0.000 -10.390 10.678) 14.898 4.990 ( 0.000 -10.110 3.870) 10.826 5.685 ( -0.000 6.884 -2.463) 7.311 5.909 ( 0.000 6.758 8.178) 10.609 6.717 ( -0.000 6.360 -4.697) 7.906 6.742 ( 0.000 0.736 9.424) 9.452 7.880 ( -0.000 -26.243 -8.643) 27.629 10.826 ( 0.000 14.608 6.381) 15.941 11.187 ( -0.000 0.247 -0.050) 0.253 18.313 ( -0.000 7.271 -6.639) 9.846 19.921 ( -0.000 14.340 -9.174) 17.023 ======================= Grid point 203 (87/126) ======================= q-point: (-0.44 -0.16 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( 6.073 -14.727 -12.891) 20.492 1.548 ( 4.927 -15.966 -10.996) 20.003 2.464 ( -0.491 -4.126 3.434) 5.390 2.789 ( 8.406 -21.240 -14.718) 27.174 3.053 ( 10.834 -9.587 8.018) 16.541 3.670 ( 0.276 2.590 -3.518) 4.377 4.123 ( 5.555 3.523 8.512) 10.757 4.366 ( -2.156 -6.479 11.319) 13.219 4.784 ( -0.523 -6.620 3.991) 7.747 5.769 ( -2.241 3.051 3.640) 5.252 5.989 ( -1.327 2.849 6.218) 6.967 6.780 ( 5.181 -1.627 11.272) 12.512 6.953 ( 9.649 4.820 -5.384) 12.056 7.357 ( -4.202 -18.974 -8.802) 21.334 10.988 ( -5.513 7.434 1.181) 9.330 11.226 ( 1.615 1.140 3.927) 4.396 18.447 ( -4.545 8.762 -8.709) 13.164 20.175 ( -7.883 15.753 -7.930) 19.318 ======================= Grid point 209 (88/126) ======================= q-point: ( 0.56 -0.16 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( 1.534 -1.534 4.446) 4.947 1.900 ( -10.297 10.297 -3.275) 14.926 2.764 ( 12.308 -12.308 -4.245) 17.916 3.058 ( -1.071 1.071 8.890) 9.018 3.081 ( -3.728 3.728 4.502) 6.933 3.777 ( 7.132 -7.132 4.061) 10.873 3.997 ( -0.313 0.313 -4.301) 4.323 5.204 ( -3.042 3.042 -6.427) 7.734 5.306 ( 3.647 -3.647 0.824) 5.222 6.138 ( -8.295 8.295 4.725) 12.647 6.275 ( -8.324 8.324 -15.120) 19.162 6.843 ( -1.423 1.423 5.125) 5.506 7.434 ( -1.672 1.672 3.750) 4.434 8.500 ( -20.215 20.215 0.317) 28.589 10.157 ( 6.898 -6.898 3.296) 10.297 10.825 ( 11.837 -11.837 -5.525) 17.628 18.056 ( 1.060 -1.060 -0.470) 1.570 19.322 ( 1.324 -1.324 4.708) 5.067 ======================= Grid point 213 (89/126) ======================= q-point: ( 0.37 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( -0.000 11.466 -10.127) 15.298 2.707 ( -0.000 0.278 -1.653) 1.676 2.771 ( -0.000 1.173 -1.982) 2.303 3.000 ( 0.000 -0.654 9.017) 9.040 3.277 ( -0.000 -1.305 -2.740) 3.035 3.998 ( 0.000 -21.098 8.427) 22.719 4.013 ( 0.000 3.870 2.236) 4.469 5.202 ( 0.000 -10.820 1.227) 10.890 5.374 ( -0.000 10.448 -2.874) 10.836 5.376 ( -0.000 -8.455 -1.280) 8.552 5.604 ( -0.000 -2.221 -0.170) 2.227 6.535 ( 0.000 3.580 -0.276) 3.591 6.558 ( 0.000 1.258 1.257) 1.778 8.981 ( -0.000 -8.341 -0.571) 8.361 10.078 ( 0.000 5.312 0.220) 5.317 11.179 ( 0.000 0.095 -0.005) 0.095 18.196 ( -0.000 2.328 -2.068) 3.114 19.521 ( 0.000 9.889 0.058) 9.889 ======================= Grid point 214 (90/126) ======================= q-point: (-0.63 -0.17 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( 1.085 4.938 -16.468) 17.227 2.478 ( -12.019 -12.601 -2.754) 17.630 2.705 ( 3.409 -2.918 -1.594) 4.762 3.013 ( -0.601 0.477 8.791) 8.824 3.265 ( 3.517 -5.638 0.504) 6.664 3.772 ( 6.155 -4.569 8.258) 11.268 4.082 ( 4.143 -0.376 0.967) 4.271 4.880 ( 4.090 -19.402 -2.512) 19.987 5.054 ( -7.156 -8.738 1.412) 11.383 5.572 ( 0.133 4.681 2.326) 5.229 5.686 ( 2.391 0.306 3.154) 3.969 6.641 ( 6.189 5.584 -3.446) 9.020 6.787 ( 11.306 3.297 3.582) 12.310 8.502 ( -5.343 -25.997 -3.498) 26.770 10.372 ( -0.783 17.866 2.342) 18.036 11.158 ( -2.495 0.223 0.393) 2.535 18.254 ( -1.964 5.081 -3.159) 6.297 19.726 ( -2.612 11.738 -2.465) 12.275 ======================= Grid point 215 (91/126) ======================= q-point: (-0.63 -0.17 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.963 ( -1.955 -2.580 -13.914) 14.286 1.976 ( -4.039 -8.487 -4.998) 10.646 2.732 ( 12.149 -11.732 -2.177) 17.029 3.007 ( -2.193 1.966 10.944) 11.334 3.266 ( 2.283 0.070 0.886) 2.450 3.836 ( 2.029 0.213 -0.982) 2.264 4.194 ( 5.562 -1.619 0.593) 5.823 4.663 ( 13.472 -16.627 -1.338) 21.442 4.776 ( -0.018 -10.131 3.977) 10.884 5.581 ( -2.180 -0.179 4.146) 4.687 5.712 ( -1.955 3.120 6.712) 7.655 6.879 ( 8.612 -1.900 0.901) 8.865 7.186 ( 17.537 7.164 -1.704) 19.020 7.826 ( -6.703 -24.968 -3.839) 26.135 10.660 ( -3.880 12.613 0.285) 13.199 11.095 ( -4.888 1.916 2.489) 5.810 18.309 ( -4.792 6.416 -4.021) 8.961 19.867 ( -6.866 10.681 -3.333) 13.128 ======================= Grid point 224 (92/126) ======================= q-point: ( 0.18 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 0.000 18.035 0.000) 18.035 2.170 ( 0.000 20.874 0.000) 20.874 2.576 ( 0.000 3.172 0.000) 3.172 3.061 ( 0.000 0.639 0.000) 0.639 3.405 ( 0.000 1.720 0.000) 1.720 3.576 ( 0.000 14.338 0.000) 14.338 4.594 ( -0.000 -0.374 -0.000) 0.374 5.083 ( 0.000 7.912 0.000) 7.912 5.260 ( -0.000 -11.999 -0.000) 11.999 5.502 ( 0.000 5.794 0.000) 5.794 5.959 ( -0.000 -12.205 -0.000) 12.205 6.468 ( -0.000 -0.168 -0.000) 0.168 6.806 ( -0.000 -10.171 -0.000) 10.171 8.091 ( 0.000 33.448 0.000) 33.448 10.833 ( -0.000 -23.961 -0.000) 23.961 11.181 ( -0.000 -0.150 -0.000) 0.150 18.212 ( -0.000 -1.853 -0.000) 1.853 19.129 ( 0.000 7.082 0.000) 7.082 ======================= Grid point 225 (93/126) ======================= q-point: ( 0.18 -0.18 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( 6.849 16.778 0.000) 18.122 2.426 ( -8.517 10.243 0.000) 13.321 2.764 ( 5.142 7.860 0.000) 9.393 2.906 ( -6.672 -3.748 0.000) 7.653 3.390 ( -0.469 -4.727 -0.000) 4.750 3.855 ( 2.561 10.055 0.000) 10.376 4.329 ( -6.507 -13.189 -0.000) 14.707 5.095 ( -5.834 -0.470 0.000) 5.853 5.317 ( 9.647 1.339 -0.000) 9.740 5.636 ( -2.978 -6.946 -0.000) 7.557 5.802 ( 12.422 -1.539 -0.000) 12.517 6.526 ( 4.793 3.898 -0.000) 6.177 6.707 ( 8.310 -7.217 -0.000) 11.006 8.687 ( -3.501 24.622 0.000) 24.870 10.279 ( -4.721 -19.232 -0.000) 19.803 11.184 ( -0.101 -2.029 -0.000) 2.031 18.179 ( -1.133 -0.084 0.000) 1.136 19.294 ( -0.555 8.985 0.000) 9.002 ======================= Grid point 226 (94/126) ======================= q-point: ( 0.18 -0.18 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.009 ( 4.858 8.648 0.000) 9.919 2.407 ( -10.418 2.345 0.000) 10.679 2.621 ( -2.999 -3.699 -0.000) 4.762 2.885 ( -3.566 3.580 0.000) 5.053 3.360 ( 0.283 1.393 0.000) 1.421 3.925 ( -6.201 -8.355 -0.000) 10.405 4.137 ( 6.876 4.464 -0.000) 8.198 4.909 ( -5.844 -6.603 -0.000) 8.817 5.368 ( 3.801 -7.716 -0.000) 8.601 5.561 ( 5.465 0.123 -0.000) 5.466 5.944 ( 10.866 -11.787 -0.000) 16.031 6.794 ( 9.028 5.163 -0.000) 10.400 6.932 ( 16.948 3.574 -0.000) 17.321 8.774 ( -7.087 -7.892 -0.000) 10.607 10.063 ( -0.554 6.425 0.000) 6.449 11.073 ( -6.544 -1.873 0.000) 6.807 18.163 ( -2.275 1.852 0.000) 2.933 19.459 ( -2.539 9.573 0.000) 9.904 ======================= Grid point 227 (95/126) ======================= q-point: (-0.82 -0.18 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.010 ( -5.864 -7.579 -0.000) 9.583 2.123 ( -4.595 3.777 0.000) 5.948 2.749 ( 0.276 3.027 0.000) 3.040 3.012 ( 3.433 9.511 0.000) 10.112 3.273 ( -1.594 -7.002 -0.000) 7.181 3.796 ( -2.192 3.457 0.000) 4.093 4.247 ( -5.223 2.155 0.000) 5.650 4.678 ( 2.057 -7.211 -0.000) 7.499 5.408 ( 7.547 -1.639 -0.000) 7.723 5.613 ( 2.192 -4.137 -0.000) 4.682 5.862 ( 15.666 -19.103 -0.000) 24.705 7.049 ( 5.959 1.646 -0.000) 6.182 7.407 ( 14.714 6.873 -0.000) 16.240 8.288 ( 0.308 -24.206 -0.000) 24.208 10.327 ( -0.742 13.862 0.000) 13.882 10.860 ( -11.744 1.638 0.000) 11.858 18.159 ( -3.173 3.127 0.000) 4.455 19.565 ( -5.522 8.295 0.000) 9.964 ======================= Grid point 248 (96/126) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.197 ( -0.000 0.000 -5.803) 5.803 0.197 ( -0.000 0.000 -5.803) 5.803 1.602 ( -0.000 0.000 -41.211) 41.211 2.700 ( 0.000 -0.000 9.546) 9.546 2.700 ( 0.000 -0.000 9.546) 9.546 4.181 ( 0.000 -0.000 3.456) 3.456 4.340 ( 0.000 -0.000 9.741) 9.741 4.340 ( 0.000 -0.000 9.741) 9.741 4.611 ( 0.000 -0.000 0.396) 0.396 5.918 ( 0.000 -0.000 3.620) 3.620 5.918 ( 0.000 -0.000 3.620) 3.620 6.819 ( -0.000 0.000 -9.577) 9.577 6.819 ( -0.000 0.000 -9.577) 9.577 7.045 ( 0.000 -0.000 15.647) 15.647 11.195 ( -0.000 0.000 -0.086) 0.086 11.195 ( -0.000 0.000 -0.086) 0.086 18.578 ( -0.000 0.000 -9.144) 9.144 21.034 ( 0.000 -0.000 8.872) 8.872 ======================= Grid point 253 (97/126) ======================= q-point: (-0.20 -0.20 0.65) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( -0.086 -0.086 -7.083) 7.084 1.975 ( -4.436 -4.436 7.327) 9.646 2.622 ( 3.365 3.365 0.950) 4.853 3.080 ( -1.935 -1.935 -0.592) 2.800 3.153 ( 3.164 3.164 -3.511) 5.687 3.618 ( -0.897 -0.897 -6.993) 7.107 3.840 ( -5.459 -5.459 9.535) 12.269 5.198 ( -1.230 -1.230 -6.553) 6.780 5.294 ( 1.151 1.151 5.582) 5.815 6.351 ( 2.196 2.196 -13.408) 13.763 6.600 ( 5.624 5.624 14.770) 16.775 6.925 ( 1.581 1.581 -0.575) 2.309 7.418 ( -1.520 -1.520 -0.405) 2.188 9.341 ( 18.499 18.499 0.574) 26.168 9.956 ( -2.539 -2.539 -5.140) 6.269 10.248 ( -14.927 -14.927 4.244) 21.532 18.023 ( -0.445 -0.445 0.497) 0.802 19.294 ( -0.217 -0.217 -0.898) 0.949 ======================= Grid point 259 (98/126) ======================= q-point: (-0.39 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( -0.000 -29.577 -8.033) 30.648 1.519 ( -0.000 -10.958 -15.974) 19.371 2.462 ( -0.000 -12.639 -7.905) 14.907 2.763 ( 0.000 -12.274 11.754) 16.995 2.872 ( -0.000 -14.906 -6.498) 16.261 3.675 ( -0.000 6.484 -4.232) 7.742 4.056 ( 0.000 4.474 10.368) 11.292 4.395 ( 0.000 -5.862 11.363) 12.786 4.796 ( 0.000 -8.449 3.847) 9.283 5.796 ( 0.000 3.929 -0.312) 3.942 5.999 ( 0.000 1.139 7.037) 7.129 6.723 ( 0.000 -1.786 14.713) 14.821 6.847 ( -0.000 5.785 -6.169) 8.458 7.403 ( -0.000 -19.158 -8.844) 21.101 11.061 ( 0.000 8.076 4.716) 9.352 11.192 ( -0.000 0.226 -0.067) 0.236 18.498 ( -0.000 9.980 -9.226) 13.591 20.264 ( -0.000 18.414 -6.624) 19.569 ======================= Grid point 260 (99/126) ======================= q-point: (-0.39 -0.21 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( 21.146 -21.146 -3.614) 30.122 1.259 ( 18.578 -18.578 -10.082) 28.141 2.416 ( 9.175 -9.175 -27.903) 30.772 2.457 ( -1.090 1.090 9.428) 9.553 2.819 ( 11.721 -11.721 7.521) 18.203 3.796 ( -7.276 7.276 -1.073) 10.346 4.168 ( 0.730 -0.730 7.188) 7.261 4.276 ( 1.388 -1.388 13.084) 13.230 4.680 ( 3.060 -3.060 2.343) 4.921 5.823 ( -2.213 2.213 3.261) 4.520 5.992 ( 2.291 -2.291 3.428) 4.717 6.724 ( 2.311 -2.311 16.881) 17.194 7.039 ( 2.823 -2.823 -7.587) 8.574 7.067 ( 3.484 -3.484 -7.655) 9.104 11.105 ( -4.326 4.326 -0.186) 6.121 11.229 ( 1.006 -1.006 3.065) 3.379 18.617 ( -6.640 6.640 -10.133) 13.815 20.493 ( -13.348 13.348 -1.671) 18.950 ======================= Grid point 270 (100/126) ======================= q-point: (-0.58 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.910 ( -0.000 6.428 -15.770) 17.030 2.611 ( -0.000 -15.042 -8.999) 17.528 2.685 ( 0.000 -2.655 1.159) 2.898 3.027 ( 0.000 3.392 7.682) 8.397 3.196 ( 0.000 -12.414 3.219) 12.824 3.687 ( 0.000 -3.537 11.778) 12.298 4.045 ( -0.000 -1.430 -0.933) 1.708 4.828 ( -0.000 -21.928 -1.655) 21.990 5.159 ( 0.000 -11.897 2.625) 12.183 5.579 ( -0.000 8.617 -2.603) 9.001 5.646 ( 0.000 4.936 3.963) 6.330 6.599 ( 0.000 1.262 3.705) 3.914 6.639 ( -0.000 6.365 -1.490) 6.537 8.561 ( -0.000 -26.462 -3.636) 26.710 10.381 ( 0.000 18.453 2.834) 18.670 11.183 ( 0.000 0.208 -0.018) 0.208 18.276 ( -0.000 5.586 -3.371) 6.524 19.754 ( -0.000 12.393 -2.443) 12.632 ======================= Grid point 271 (101/126) ======================= q-point: (-0.58 -0.22 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.966 ( -0.350 -0.991 -18.264) 18.294 2.133 ( -6.773 -21.025 -5.506) 22.765 2.540 ( 3.848 -10.396 2.645) 11.396 3.002 ( 5.366 -6.235 12.052) 14.592 3.152 ( 5.256 -0.375 -0.241) 5.274 3.791 ( 2.096 2.223 1.453) 3.383 4.008 ( 9.386 -6.349 -0.617) 11.348 4.458 ( 4.071 -17.254 0.647) 17.740 4.871 ( -4.650 -8.466 2.925) 10.092 5.657 ( -4.555 3.270 1.365) 5.771 5.754 ( -1.581 5.336 6.330) 8.429 6.684 ( 8.855 -2.319 3.771) 9.900 6.893 ( 9.898 7.191 -1.680) 12.349 7.954 ( -4.761 -25.392 -4.365) 26.201 10.720 ( -1.985 14.739 1.937) 14.997 11.167 ( -2.100 0.568 0.804) 2.319 18.396 ( -3.294 8.561 -4.836) 10.369 19.984 ( -4.092 12.913 -3.005) 13.875 ======================= Grid point 272 (102/126) ======================= q-point: (-0.58 -0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( 8.577 -8.577 -0.845) 12.159 1.934 ( 2.776 -2.776 -18.283) 18.700 2.478 ( 10.290 -10.290 1.182) 14.600 2.999 ( 4.833 -4.833 13.813) 15.411 3.221 ( 4.310 -4.310 -5.237) 8.036 3.805 ( 3.965 -3.965 -5.444) 7.815 4.157 ( 2.919 -2.919 2.012) 4.593 4.263 ( 13.424 -13.424 2.980) 19.217 4.708 ( 0.514 -0.514 3.701) 3.772 5.619 ( -3.575 3.575 3.417) 6.103 5.796 ( -4.291 4.291 7.044) 9.297 6.764 ( 8.314 -8.314 5.359) 12.921 7.313 ( 4.553 -4.553 -3.791) 7.472 7.396 ( 6.882 -6.882 -4.332) 10.653 10.864 ( -7.187 7.187 -0.345) 10.170 11.141 ( -2.328 2.328 2.808) 4.328 18.458 ( -7.539 7.539 -5.397) 11.949 20.082 ( -9.628 9.628 -2.755) 13.893 ======================= Grid point 281 (103/126) ======================= q-point: ( 0.23 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( 0.000 17.113 0.000) 17.113 2.558 ( 0.000 15.989 0.000) 15.989 2.657 ( 0.000 4.781 0.000) 4.781 2.993 ( -0.000 -5.799 -0.000) 5.799 3.380 ( -0.000 -3.425 -0.000) 3.425 3.835 ( 0.000 9.860 0.000) 9.860 4.397 ( -0.000 -19.083 -0.000) 19.083 5.203 ( 0.000 3.287 0.000) 3.287 5.203 ( 0.000 6.332 0.000) 6.332 5.614 ( 0.000 2.915 0.000) 2.915 5.693 ( -0.000 -13.192 -0.000) 13.192 6.480 ( 0.000 1.499 0.000) 1.499 6.612 ( -0.000 -7.227 -0.000) 7.227 8.726 ( 0.000 25.677 0.000) 25.677 10.334 ( -0.000 -22.283 -0.000) 22.283 11.179 ( -0.000 -0.035 -0.000) 0.035 18.192 ( -0.000 -0.010 -0.000) 0.010 19.300 ( 0.000 9.399 0.000) 9.399 ======================= Grid point 282 (104/126) ======================= q-point: ( 0.23 -0.23 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.888 ( 5.187 13.235 0.000) 14.215 2.608 ( -8.760 7.358 0.000) 11.440 2.746 ( -7.220 -8.868 -0.000) 11.435 2.910 ( 2.269 2.524 0.000) 3.394 3.336 ( 1.564 -0.278 -0.000) 1.589 3.955 ( 4.144 -19.179 -0.000) 19.622 4.011 ( 1.976 4.137 0.000) 4.584 5.110 ( -11.453 -0.943 0.000) 11.491 5.267 ( 3.588 -8.592 -0.000) 9.312 5.502 ( 1.213 -1.578 -0.000) 1.990 5.737 ( 9.800 -5.779 -0.000) 11.377 6.618 ( 7.117 4.448 -0.000) 8.392 6.645 ( 9.714 1.541 -0.000) 9.835 8.920 ( -5.805 -6.243 -0.000) 8.525 10.074 ( -0.453 3.912 0.000) 3.939 11.159 ( -2.182 -0.562 0.000) 2.253 18.203 ( -1.426 2.453 0.000) 2.837 19.502 ( -1.471 11.029 0.000) 11.127 ======================= Grid point 283 (105/126) ======================= q-point: (-0.77 -0.23 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.130 ( -1.403 2.011 0.000) 2.452 2.239 ( -10.521 -10.450 0.000) 14.829 2.730 ( 1.064 6.911 0.000) 6.992 2.939 ( 2.985 0.033 -0.000) 2.985 3.306 ( -0.618 -5.878 -0.000) 5.910 3.809 ( 1.897 -1.089 -0.000) 2.188 4.195 ( 8.013 1.084 -0.000) 8.086 4.788 ( -10.858 -5.294 0.000) 12.080 5.163 ( 13.575 -14.245 -0.000) 19.677 5.579 ( 2.240 1.577 -0.000) 2.739 5.668 ( 2.871 -11.397 -0.000) 11.753 6.891 ( 8.836 2.666 -0.000) 9.230 7.034 ( 18.295 6.492 -0.000) 19.413 8.391 ( -7.546 -24.663 -0.000) 25.791 10.340 ( -0.553 16.429 0.000) 16.439 11.056 ( -6.965 0.057 0.000) 6.965 18.228 ( -3.309 4.504 0.000) 5.589 19.672 ( -4.541 10.722 0.000) 11.644 ======================= Grid point 285 (106/126) ======================= q-point: ( 0.23 0.77 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( 1.164 -1.164 -0.000) 1.646 2.181 ( -1.582 1.582 0.000) 2.237 2.802 ( -2.227 2.227 0.000) 3.150 3.025 ( 11.217 -11.217 -0.000) 15.864 3.216 ( -4.729 4.729 0.000) 6.688 3.851 ( -1.176 1.176 0.000) 1.662 4.280 ( 0.408 -0.408 -0.000) 0.577 4.596 ( -0.462 0.462 0.000) 0.653 5.200 ( 21.263 -21.263 -0.000) 30.070 5.523 ( 1.745 -1.745 -0.000) 2.468 5.625 ( 2.239 -2.239 -0.000) 3.166 7.017 ( 4.645 -4.645 -0.000) 6.569 7.509 ( 2.682 -2.682 -0.000) 3.793 7.834 ( 12.897 -12.897 -0.000) 18.239 10.554 ( -7.479 7.479 0.000) 10.577 10.942 ( -5.935 5.935 0.000) 8.393 18.242 ( -4.801 4.801 0.000) 6.790 19.739 ( -8.202 8.202 0.000) 11.600 ======================= Grid point 317 (107/126) ======================= q-point: (-0.35 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( -0.000 -30.296 -5.809) 30.848 0.997 ( -0.000 -37.571 -5.133) 37.920 2.316 ( -0.000 0.013 -24.918) 24.918 2.561 ( 0.000 -6.803 12.016) 13.808 2.620 ( -0.000 -9.550 -0.313) 9.555 3.891 ( 0.000 12.166 0.355) 12.171 4.130 ( 0.000 2.516 9.177) 9.515 4.279 ( 0.000 -5.851 11.503) 12.906 4.653 ( 0.000 -4.879 1.702) 5.167 5.853 ( 0.000 1.751 1.006) 2.020 5.947 ( 0.000 -5.190 3.636) 6.337 6.702 ( 0.000 0.095 17.847) 17.847 6.945 ( -0.000 3.354 -6.927) 7.696 7.094 ( -0.000 -10.480 -7.620) 12.957 11.170 ( 0.000 2.855 1.671) 3.308 11.196 ( -0.000 0.134 -0.078) 0.155 18.690 ( -0.000 7.504 -10.526) 12.927 20.648 ( 0.000 16.668 3.079) 16.950 ======================= Grid point 328 (108/126) ======================= q-point: (-0.54 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.974 ( -0.000 -1.117 -17.571) 17.606 2.181 ( -0.000 -26.011 -11.542) 28.457 2.587 ( 0.000 -6.963 6.351) 9.425 2.840 ( 0.000 -17.416 11.803) 21.038 3.121 ( 0.000 4.473 1.447) 4.701 3.765 ( 0.000 6.827 7.074) 9.831 3.903 ( -0.000 -12.564 -6.297) 14.054 4.427 ( 0.000 -13.633 2.032) 13.784 4.923 ( 0.000 -10.374 3.104) 10.829 5.723 ( -0.000 5.244 -1.427) 5.434 5.766 ( 0.000 6.075 6.356) 8.793 6.578 ( 0.000 -3.386 6.759) 7.560 6.788 ( -0.000 7.626 -2.597) 8.056 8.005 ( -0.000 -25.637 -4.437) 26.018 10.741 ( 0.000 15.345 2.723) 15.585 11.188 ( -0.000 0.261 -0.030) 0.263 18.432 ( -0.000 9.486 -5.137) 10.788 20.028 ( -0.000 13.810 -2.762) 14.084 ======================= Grid point 329 (109/126) ======================= q-point: (-0.54 -0.26 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( 5.486 -26.627 -4.474) 27.552 1.847 ( 5.255 -12.049 -15.010) 19.952 2.360 ( 0.487 -6.218 5.708) 8.455 2.765 ( 15.101 -14.701 13.154) 24.843 3.154 ( 1.736 -2.372 -12.760) 13.094 3.724 ( 2.171 -3.586 -2.779) 5.030 3.991 ( 7.712 4.030 5.149) 10.111 4.218 ( -1.702 -7.812 4.318) 9.087 4.721 ( -1.253 -5.634 2.535) 6.303 5.719 ( -5.632 2.876 1.652) 6.536 5.868 ( -2.109 4.907 6.081) 8.093 6.575 ( 8.532 -7.106 8.156) 13.777 7.047 ( 10.186 6.875 -3.598) 12.805 7.484 ( -4.324 -19.344 -4.468) 20.319 10.969 ( -3.237 9.267 0.703) 9.841 11.180 ( -1.260 0.672 1.241) 1.892 18.598 ( -5.339 10.308 -6.347) 13.230 20.249 ( -6.027 12.231 -1.120) 13.681 ======================= Grid point 339 (110/126) ======================= q-point: ( 0.27 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( 0.000 14.405 0.000) 14.405 2.773 ( 0.000 6.069 0.000) 6.069 2.789 ( 0.000 4.503 0.000) 4.503 2.851 ( -0.000 -7.323 -0.000) 7.323 3.314 ( -0.000 -1.492 -0.000) 1.492 3.905 ( -0.000 -25.766 -0.000) 25.766 3.988 ( 0.000 5.124 0.000) 5.124 5.180 ( -0.000 -7.635 -0.000) 7.635 5.403 ( 0.000 10.790 0.000) 10.790 5.411 ( -0.000 -13.528 -0.000) 13.528 5.598 ( -0.000 -2.576 -0.000) 2.576 6.537 ( 0.000 4.134 0.000) 4.134 6.545 ( 0.000 0.241 0.000) 0.241 8.984 ( -0.000 -5.685 -0.000) 5.685 10.079 ( 0.000 2.758 0.000) 2.758 11.179 ( 0.000 0.101 0.000) 0.101 18.218 ( 0.000 2.706 0.000) 2.706 19.518 ( 0.000 11.545 0.000) 11.545 ======================= Grid point 340 (111/126) ======================= q-point: (-0.73 -0.27 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.107 ( 1.976 7.528 0.000) 7.783 2.509 ( -13.260 -12.436 0.000) 18.179 2.723 ( -0.254 -0.863 -0.000) 0.900 2.894 ( 0.919 -1.720 -0.000) 1.950 3.266 ( 4.925 -9.759 -0.000) 10.931 3.680 ( 9.151 -1.907 -0.000) 9.348 4.069 ( 2.777 0.766 -0.000) 2.881 4.921 ( 5.698 -19.121 -0.000) 19.952 5.033 ( -7.944 -9.972 -0.000) 12.749 5.557 ( -0.840 5.034 0.000) 5.104 5.646 ( 0.954 -1.631 -0.000) 1.890 6.687 ( 10.714 0.572 -0.000) 10.730 6.738 ( 8.281 7.536 -0.000) 11.197 8.535 ( -5.461 -25.340 -0.000) 25.921 10.350 ( -0.395 17.687 0.000) 17.691 11.155 ( -2.827 0.067 0.000) 2.828 18.287 ( -2.163 5.817 0.000) 6.206 19.747 ( -2.584 12.424 0.000) 12.689 ======================= Grid point 342 (112/126) ======================= q-point: (-0.73 -0.27 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.972 ( -7.020 -10.555 -0.000) 12.676 2.193 ( 0.176 -0.136 -0.000) 0.222 2.749 ( 12.512 -11.283 -0.000) 16.848 2.855 ( -1.076 -0.682 0.000) 1.274 3.258 ( 1.906 0.999 -0.000) 2.152 3.843 ( 1.909 2.673 0.000) 3.284 4.187 ( 7.861 -1.753 -0.000) 8.055 4.691 ( -3.119 -5.818 -0.000) 6.601 4.740 ( 15.168 -22.258 -0.000) 26.935 5.547 ( -3.363 -0.864 0.000) 3.472 5.633 ( -1.875 3.400 0.000) 3.883 6.866 ( 9.592 -4.739 -0.000) 10.699 7.204 ( 17.809 9.054 -0.000) 19.978 7.863 ( -7.148 -24.675 -0.000) 25.690 10.657 ( -3.106 13.129 0.000) 13.492 11.072 ( -5.662 1.454 0.000) 5.846 18.350 ( -5.270 7.118 0.000) 8.857 19.897 ( -6.757 10.702 0.000) 12.656 ======================= Grid point 376 (113/126) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.314 ( -0.000 0.000 -6.376) 6.376 0.314 ( -0.000 0.000 -6.376) 6.376 2.363 ( -0.000 0.000 -38.341) 38.341 2.490 ( 0.000 -0.000 11.947) 11.947 2.490 ( 0.000 -0.000 11.947) 11.947 4.092 ( 0.000 -0.000 6.137) 6.137 4.156 ( 0.000 -0.000 8.823) 8.823 4.156 ( 0.000 -0.000 8.823) 8.823 4.604 ( 0.000 -0.000 0.398) 0.398 5.871 ( 0.000 -0.000 1.435) 1.435 5.871 ( 0.000 -0.000 1.435) 1.435 6.711 ( 0.000 -0.000 18.568) 18.568 6.980 ( -0.000 0.000 -7.147) 7.147 6.980 ( -0.000 0.000 -7.147) 7.147 11.197 ( -0.000 0.000 -0.082) 0.082 11.197 ( -0.000 0.000 -0.082) 0.082 18.773 ( -0.000 0.000 -10.873) 10.873 20.845 ( 0.000 -0.000 10.576) 10.576 ======================= Grid point 387 (114/126) ======================= q-point: (-0.49 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( -0.000 -32.385 -8.300) 33.432 1.775 ( -0.000 -21.189 -11.460) 24.090 2.418 ( 0.000 -7.640 8.429) 11.376 2.534 ( 0.000 -11.939 11.152) 16.337 3.137 ( -0.000 -3.666 -15.654) 16.078 3.712 ( -0.000 -0.863 -0.112) 0.871 3.900 ( 0.000 5.675 5.625) 7.990 4.240 ( 0.000 -6.594 4.650) 8.069 4.738 ( 0.000 -7.261 2.404) 7.649 5.804 ( -0.000 2.767 -0.422) 2.799 5.876 ( 0.000 3.784 5.671) 6.818 6.473 ( 0.000 -5.754 10.051) 11.581 6.939 ( -0.000 6.504 -3.303) 7.294 7.530 ( -0.000 -19.625 -4.467) 20.127 11.003 ( 0.000 9.839 1.726) 9.989 11.193 ( -0.000 0.236 -0.039) 0.240 18.657 ( -0.000 11.503 -6.687) 13.306 20.315 ( 0.000 13.388 -0.154) 13.389 ======================= Grid point 388 (115/126) ======================= q-point: (-0.49 -0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 20.888 -20.888 -3.159) 29.708 1.444 ( 24.454 -24.454 -8.920) 35.715 2.286 ( 0.898 -0.898 7.567) 7.673 2.484 ( 10.584 -10.584 10.625) 18.357 3.086 ( 2.750 -2.750 -25.212) 25.510 3.752 ( -4.199 4.199 5.287) 7.951 4.057 ( 1.664 -1.664 4.172) 4.790 4.092 ( 1.214 -1.214 6.551) 6.772 4.644 ( 1.907 -1.907 1.337) 3.011 5.782 ( -3.357 3.357 1.205) 4.898 5.927 ( -0.118 0.118 3.403) 3.407 6.438 ( 4.894 -4.894 11.468) 13.395 7.149 ( 2.986 -2.986 -3.906) 5.752 7.179 ( 3.999 -3.999 -4.000) 6.927 11.108 ( -4.243 4.243 -0.112) 6.002 11.193 ( -0.434 0.434 1.050) 1.216 18.791 ( -7.388 7.388 -7.367) 12.784 20.468 ( -8.124 8.124 2.721) 11.807 ======================= Grid point 398 (116/126) ======================= q-point: (-0.68 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.082 ( 0.000 9.358 0.000) 9.358 2.682 ( -0.000 -8.483 -0.000) 8.483 2.716 ( -0.000 -10.472 -0.000) 10.472 2.921 ( 0.000 7.743 0.000) 7.743 3.156 ( -0.000 -22.214 -0.000) 22.214 3.564 ( 0.000 0.944 0.000) 0.944 4.048 ( 0.000 0.354 0.000) 0.354 4.856 ( -0.000 -21.382 -0.000) 21.382 5.132 ( -0.000 -12.942 -0.000) 12.942 5.604 ( 0.000 8.135 0.000) 8.135 5.605 ( 0.000 3.094 0.000) 3.094 6.561 ( -0.000 -0.087 -0.000) 0.087 6.653 ( 0.000 6.942 0.000) 6.942 8.595 ( -0.000 -25.801 -0.000) 25.801 10.355 ( 0.000 18.130 0.000) 18.130 11.183 ( 0.000 0.213 0.000) 0.213 18.311 ( 0.000 6.370 0.000) 6.370 19.775 ( 0.000 13.042 0.000) 13.042 ======================= Grid point 400 (117/126) ======================= q-point: (-0.68 -0.32 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.176 ( -5.975 -8.162 -0.000) 10.115 2.197 ( -6.555 -12.572 -0.000) 14.179 2.508 ( 9.117 -14.189 -0.000) 16.865 2.840 ( 4.939 -7.800 -0.000) 9.232 3.153 ( 5.769 2.904 -0.000) 6.459 3.766 ( 5.075 6.292 0.000) 8.083 4.020 ( 6.130 -6.424 -0.000) 8.880 4.475 ( 5.673 -20.020 -0.000) 20.808 4.837 ( -4.835 -8.552 -0.000) 9.824 5.651 ( -5.915 2.150 0.000) 6.294 5.678 ( -2.140 5.629 0.000) 6.022 6.643 ( 10.634 -4.872 -0.000) 11.696 6.913 ( 9.560 8.722 -0.000) 12.941 7.996 ( -4.837 -25.175 -0.000) 25.636 10.701 ( -1.380 15.166 0.000) 15.228 11.160 ( -2.750 0.380 0.000) 2.776 18.446 ( -3.576 9.361 0.000) 10.021 20.009 ( -3.871 12.553 0.000) 13.136 ======================= Grid point 402 (118/126) ======================= q-point: ( 0.32 0.68 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( 7.589 -7.589 -0.000) 10.732 2.154 ( 3.792 -3.792 -0.000) 5.363 2.465 ( 12.429 -12.429 -0.000) 17.577 2.814 ( 6.039 -6.039 -0.000) 8.540 3.267 ( 0.209 -0.209 -0.000) 0.295 3.864 ( 1.871 -1.871 -0.000) 2.646 4.138 ( 3.810 -3.810 -0.000) 5.387 4.249 ( 17.103 -17.103 -0.000) 24.187 4.671 ( -0.337 0.337 0.000) 0.476 5.587 ( -4.191 4.191 0.000) 5.927 5.717 ( -4.387 4.387 0.000) 6.204 6.711 ( 9.661 -9.661 -0.000) 13.662 7.350 ( 4.425 -4.425 -0.000) 6.258 7.438 ( 6.720 -6.720 -0.000) 9.503 10.867 ( -7.103 7.103 0.000) 10.045 11.115 ( -2.649 2.649 0.000) 3.746 18.513 ( -8.117 8.117 0.000) 11.479 20.104 ( -8.959 8.959 0.000) 12.670 ======================= Grid point 447 (119/126) ======================= q-point: (-0.45 -0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( -0.000 -31.980 -5.283) 32.413 1.093 ( -0.000 -40.780 -4.578) 41.036 2.310 ( 0.000 -3.087 8.353) 8.905 2.344 ( 0.000 -6.262 9.647) 11.501 3.058 ( -0.000 -2.440 -28.612) 28.716 3.816 ( 0.000 7.600 7.682) 10.806 3.992 ( 0.000 2.998 5.072) 5.892 4.113 ( 0.000 -5.771 5.881) 8.239 4.628 ( 0.000 -3.241 0.916) 3.368 5.844 ( 0.000 1.187 0.173) 1.199 5.894 ( 0.000 -1.992 2.138) 2.922 6.391 ( 0.000 -1.440 13.071) 13.150 7.046 ( -0.000 3.648 -3.641) 5.153 7.206 ( -0.000 -11.214 -3.993) 11.904 11.152 ( 0.000 4.585 0.513) 4.613 11.197 ( -0.000 0.140 -0.046) 0.147 18.873 ( -0.000 8.255 -7.764) 11.332 20.558 ( 0.000 9.151 4.978) 10.418 ======================= Grid point 458 (120/126) ======================= q-point: (-0.64 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.190 ( -0.000 -0.323 -0.000) 0.323 2.335 ( -0.000 -27.694 -0.000) 27.694 2.479 ( -0.000 -11.380 -0.000) 11.380 2.681 ( -0.000 -17.419 -0.000) 17.419 3.101 ( 0.000 9.539 0.000) 9.539 3.698 ( 0.000 7.942 0.000) 7.942 3.959 ( -0.000 -10.200 -0.000) 10.200 4.428 ( -0.000 -16.271 -0.000) 16.271 4.888 ( -0.000 -10.317 -0.000) 10.317 5.698 ( 0.000 5.446 0.000) 5.446 5.736 ( 0.000 4.707 0.000) 4.707 6.511 ( -0.000 -4.830 -0.000) 4.830 6.813 ( 0.000 8.051 0.000) 8.051 8.048 ( -0.000 -25.458 -0.000) 25.458 10.716 ( 0.000 15.658 0.000) 15.658 11.188 ( 0.000 0.266 0.000) 0.266 18.485 ( 0.000 10.318 0.000) 10.318 20.050 ( 0.000 13.247 0.000) 13.247 ======================= Grid point 460 (121/126) ======================= q-point: (-0.64 -0.36 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( 2.640 -27.738 -0.000) 27.864 2.031 ( 7.797 -15.447 -0.000) 17.303 2.295 ( 3.324 -6.603 -0.000) 7.392 2.592 ( 13.060 -13.932 -0.000) 19.097 3.281 ( -1.703 7.235 0.000) 7.433 3.767 ( 5.458 -9.193 -0.000) 10.691 3.934 ( 8.140 4.124 -0.000) 9.125 4.182 ( -1.478 -9.394 -0.000) 9.510 4.695 ( -1.412 -4.954 -0.000) 5.151 5.703 ( -6.442 2.901 0.000) 7.065 5.799 ( -2.999 5.571 0.000) 6.327 6.497 ( 9.824 -8.575 -0.000) 13.040 7.082 ( 10.416 7.162 -0.000) 12.641 7.526 ( -4.338 -19.472 -0.000) 19.949 10.963 ( -2.549 9.864 0.000) 10.188 11.170 ( -2.162 0.536 0.000) 2.228 18.663 ( -5.668 10.939 0.000) 12.320 20.255 ( -5.213 10.687 0.000) 11.891 ======================= Grid point 508 (122/126) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( -0.000 0.000 -4.963) 4.963 0.427 ( -0.000 0.000 -4.963) 4.963 2.278 ( 0.000 -0.000 9.145) 9.145 2.278 ( 0.000 -0.000 9.145) 9.145 3.036 ( -0.000 0.000 -31.468) 31.468 3.932 ( 0.000 -0.000 11.228) 11.228 4.023 ( 0.000 -0.000 4.913) 4.913 4.023 ( 0.000 -0.000 4.913) 4.913 4.597 ( 0.000 -0.000 0.247) 0.247 5.856 ( 0.000 -0.000 0.366) 0.366 5.856 ( 0.000 -0.000 0.366) 0.366 6.387 ( 0.000 -0.000 13.800) 13.800 7.085 ( -0.000 0.000 -3.736) 3.736 7.085 ( -0.000 0.000 -3.736) 3.736 11.198 ( -0.000 0.000 -0.048) 0.048 11.198 ( -0.000 0.000 -0.048) 0.048 18.964 ( -0.000 0.000 -8.218) 8.218 20.659 ( 0.000 -0.000 8.024) 8.024 ======================= Grid point 521 (123/126) ======================= q-point: (-0.59 -0.41 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( -0.000 -34.991 -0.000) 34.991 1.914 ( -0.000 -28.180 -0.000) 28.180 2.297 ( -0.000 -4.846 -0.000) 4.846 2.409 ( -0.000 -10.246 -0.000) 10.246 3.307 ( 0.000 9.658 0.000) 9.658 3.705 ( -0.000 -9.856 -0.000) 9.856 3.847 ( 0.000 6.045 0.000) 6.045 4.202 ( -0.000 -7.776 -0.000) 7.776 4.712 ( -0.000 -6.495 -0.000) 6.495 5.808 ( 0.000 2.405 0.000) 2.405 5.813 ( 0.000 4.987 0.000) 4.987 6.375 ( -0.000 -7.354 -0.000) 7.354 6.970 ( 0.000 6.728 0.000) 6.728 7.573 ( -0.000 -19.765 -0.000) 19.765 10.988 ( 0.000 10.391 0.000) 10.391 11.193 ( 0.000 0.240 0.000) 0.240 18.725 ( 0.000 12.161 0.000) 12.161 20.310 ( 0.000 11.360 0.000) 11.360 ======================= Grid point 523 (124/126) ======================= q-point: ( 0.41 0.59 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( 20.724 -20.724 -0.000) 29.308 1.546 ( 27.995 -27.995 -0.000) 39.591 2.207 ( 1.694 -1.694 -0.000) 2.396 2.356 ( 8.327 -8.327 -0.000) 11.777 3.405 ( -3.860 3.860 0.000) 5.458 3.644 ( 1.654 -1.654 -0.000) 2.338 4.017 ( 1.965 -1.965 -0.000) 2.779 4.026 ( 1.214 -1.214 -0.000) 1.717 4.631 ( 1.469 -1.469 -0.000) 2.078 5.772 ( -3.721 3.721 0.000) 5.263 5.885 ( -1.869 1.869 0.000) 2.643 6.327 ( 6.556 -6.556 -0.000) 9.271 7.186 ( 3.028 -3.028 -0.000) 4.283 7.217 ( 4.148 -4.148 -0.000) 5.866 11.109 ( -4.211 4.211 0.000) 5.956 11.183 ( -0.842 0.842 0.000) 1.190 18.867 ( -7.786 7.786 0.000) 11.011 20.436 ( -6.320 6.320 0.000) 8.938 ======================= Grid point 583 (125/126) ======================= q-point: (-0.55 -0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( -0.000 -33.091 -0.000) 33.091 1.144 ( -0.000 -42.398 -0.000) 42.398 2.218 ( -0.000 -2.995 -0.000) 2.995 2.243 ( -0.000 -5.585 -0.000) 5.585 3.439 ( 0.000 1.927 0.000) 1.927 3.648 ( 0.000 3.916 0.000) 3.916 3.943 ( 0.000 3.142 0.000) 3.142 4.056 ( -0.000 -6.264 -0.000) 6.264 4.619 ( -0.000 -2.587 -0.000) 2.587 5.843 ( 0.000 1.012 0.000) 1.012 5.870 ( -0.000 -0.041 -0.000) 0.041 6.260 ( -0.000 -2.653 -0.000) 2.653 7.081 ( 0.000 3.737 0.000) 3.737 7.244 ( -0.000 -11.429 -0.000) 11.429 11.147 ( 0.000 5.027 0.000) 5.027 11.197 ( 0.000 0.142 0.000) 0.142 18.953 ( 0.000 8.715 0.000) 8.715 20.503 ( 0.000 6.765 0.000) 6.765 ======================= Grid point 646 (126/126) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( 0.000 -0.000 0.000) 0.000 0.479 ( 0.000 -0.000 0.000) 0.000 2.184 ( -0.000 0.000 -0.000) 0.000 2.184 ( -0.000 0.000 -0.000) 0.000 3.448 ( -0.000 0.000 -0.000) 0.000 3.722 ( -0.000 0.000 -0.000) 0.000 3.976 ( -0.000 0.000 -0.000) 0.000 3.976 ( -0.000 0.000 -0.000) 0.000 4.595 ( -0.000 0.000 -0.000) 0.000 5.853 ( -0.000 0.000 -0.000) 0.000 5.853 ( -0.000 0.000 -0.000) 0.000 6.246 ( -0.000 0.000 -0.000) 0.000 7.120 ( -0.000 0.000 -0.000) 0.000 7.120 ( -0.000 0.000 -0.000) 0.000 11.199 ( -0.000 0.000 -0.000) 0.000 11.199 ( -0.000 0.000 -0.000) 0.000 19.049 ( -0.000 0.000 -0.000) 0.000 20.576 ( -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 3/21780 10.0 22.935 22.935 13.253 -0.000 0.000 0.000 3/21780 20.0 24.355 24.355 11.787 -0.000 0.000 0.000 3/21780 30.0 16.990 16.990 8.396 -0.000 0.000 0.000 3/21780 40.0 12.149 12.149 6.224 -0.000 0.000 0.000 3/21780 50.0 9.226 9.226 4.860 -0.000 0.000 0.000 3/21780 60.0 7.387 7.387 3.963 -0.000 0.000 0.000 3/21780 70.0 6.166 6.166 3.343 -0.000 0.000 0.000 3/21780 80.0 5.311 5.311 2.893 -0.000 0.000 0.000 3/21780 90.0 4.683 4.683 2.554 -0.000 0.000 0.000 3/21780 100.0 4.203 4.203 2.290 -0.000 0.000 0.000 3/21780 110.0 3.822 3.822 2.078 -0.000 0.000 0.000 3/21780 120.0 3.512 3.512 1.906 -0.000 0.000 0.000 3/21780 130.0 3.253 3.253 1.762 -0.000 0.000 0.000 3/21780 140.0 3.033 3.033 1.642 -0.000 0.000 0.000 3/21780 150.0 2.844 2.844 1.539 -0.000 0.000 0.000 3/21780 160.0 2.679 2.679 1.451 -0.000 0.000 0.000 3/21780 170.0 2.533 2.533 1.374 -0.000 0.000 0.000 3/21780 180.0 2.403 2.403 1.306 -0.000 0.000 0.000 3/21780 190.0 2.287 2.287 1.246 -0.000 0.000 0.000 3/21780 200.0 2.182 2.182 1.193 -0.000 0.000 0.000 3/21780 210.0 2.087 2.087 1.145 -0.000 0.000 0.000 3/21780 220.0 2.000 2.000 1.102 -0.000 0.000 0.000 3/21780 230.0 1.921 1.921 1.062 -0.000 0.000 0.000 3/21780 240.0 1.847 1.847 1.026 -0.000 0.000 0.000 3/21780 250.0 1.780 1.780 0.993 -0.000 0.000 0.000 3/21780 260.0 1.717 1.717 0.962 -0.000 0.000 0.000 3/21780 270.0 1.658 1.658 0.933 -0.000 0.000 0.000 3/21780 280.0 1.604 1.604 0.906 -0.000 0.000 0.000 3/21780 290.0 1.553 1.553 0.881 -0.000 0.000 0.000 3/21780 300.0 1.505 1.505 0.858 -0.000 0.000 0.000 3/21780 310.0 1.460 1.460 0.835 -0.000 0.000 0.000 3/21780 320.0 1.418 1.418 0.814 -0.000 0.000 0.000 3/21780 330.0 1.378 1.378 0.794 -0.000 0.000 0.000 3/21780 340.0 1.340 1.340 0.775 -0.000 0.000 0.000 3/21780 350.0 1.305 1.305 0.757 -0.000 0.000 0.000 3/21780 360.0 1.271 1.271 0.740 -0.000 0.000 0.000 3/21780 370.0 1.239 1.239 0.724 -0.000 0.000 0.000 3/21780 380.0 1.208 1.208 0.708 -0.000 0.000 0.000 3/21780 390.0 1.179 1.179 0.693 -0.000 0.000 0.000 3/21780 400.0 1.151 1.151 0.678 -0.000 0.000 0.000 3/21780 410.0 1.125 1.125 0.665 -0.000 0.000 0.000 3/21780 420.0 1.100 1.100 0.651 -0.000 0.000 0.000 3/21780 430.0 1.076 1.076 0.639 -0.000 0.000 0.000 3/21780 440.0 1.052 1.052 0.626 -0.000 0.000 0.000 3/21780 450.0 1.030 1.030 0.615 -0.000 0.000 0.000 3/21780 460.0 1.009 1.009 0.603 -0.000 0.000 0.000 3/21780 470.0 0.989 0.989 0.592 -0.000 0.000 0.000 3/21780 480.0 0.969 0.969 0.582 -0.000 0.000 0.000 3/21780 490.0 0.950 0.950 0.571 -0.000 0.000 0.000 3/21780 500.0 0.932 0.932 0.562 -0.000 0.000 0.000 3/21780 510.0 0.915 0.915 0.552 -0.000 0.000 0.000 3/21780 520.0 0.898 0.898 0.543 -0.000 0.000 0.000 3/21780 530.0 0.882 0.882 0.534 -0.000 0.000 0.000 3/21780 540.0 0.866 0.866 0.525 -0.000 0.000 0.000 3/21780 550.0 0.851 0.851 0.517 -0.000 0.000 0.000 3/21780 560.0 0.836 0.836 0.509 -0.000 0.000 0.000 3/21780 570.0 0.822 0.822 0.501 -0.000 0.000 0.000 3/21780 580.0 0.808 0.808 0.493 -0.000 0.000 0.000 3/21780 590.0 0.795 0.795 0.486 -0.000 0.000 0.000 3/21780 600.0 0.782 0.782 0.478 -0.000 0.000 0.000 3/21780 610.0 0.770 0.770 0.471 -0.000 0.000 0.000 3/21780 620.0 0.758 0.758 0.465 -0.000 0.000 0.000 3/21780 630.0 0.746 0.746 0.458 -0.000 0.000 0.000 3/21780 640.0 0.735 0.735 0.452 -0.000 0.000 0.000 3/21780 650.0 0.724 0.724 0.445 -0.000 0.000 0.000 3/21780 660.0 0.714 0.714 0.439 -0.000 0.000 0.000 3/21780 670.0 0.703 0.703 0.433 -0.000 0.000 0.000 3/21780 680.0 0.693 0.693 0.427 -0.000 0.000 0.000 3/21780 690.0 0.683 0.683 0.422 -0.000 0.000 0.000 3/21780 700.0 0.674 0.674 0.416 -0.000 0.000 0.000 3/21780 710.0 0.665 0.665 0.411 -0.000 0.000 0.000 3/21780 720.0 0.656 0.656 0.406 -0.000 0.000 0.000 3/21780 730.0 0.647 0.647 0.401 -0.000 0.000 0.000 3/21780 740.0 0.638 0.638 0.396 -0.000 0.000 0.000 3/21780 750.0 0.630 0.630 0.391 -0.000 0.000 0.000 3/21780 760.0 0.622 0.622 0.386 -0.000 0.000 0.000 3/21780 770.0 0.614 0.614 0.381 -0.000 0.000 0.000 3/21780 780.0 0.607 0.607 0.377 -0.000 0.000 0.000 3/21780 790.0 0.599 0.599 0.372 -0.000 0.000 0.000 3/21780 800.0 0.592 0.592 0.368 -0.000 0.000 0.000 3/21780 810.0 0.585 0.585 0.364 -0.000 0.000 0.000 3/21780 820.0 0.578 0.578 0.360 -0.000 0.000 0.000 3/21780 830.0 0.571 0.571 0.356 -0.000 0.000 0.000 3/21780 840.0 0.564 0.564 0.352 -0.000 0.000 0.000 3/21780 850.0 0.558 0.558 0.348 -0.000 0.000 0.000 3/21780 860.0 0.551 0.551 0.344 -0.000 0.000 0.000 3/21780 870.0 0.545 0.545 0.340 -0.000 0.000 0.000 3/21780 880.0 0.539 0.539 0.337 -0.000 0.000 0.000 3/21780 890.0 0.533 0.533 0.333 -0.000 0.000 0.000 3/21780 900.0 0.527 0.527 0.330 -0.000 0.000 0.000 3/21780 910.0 0.522 0.522 0.326 -0.000 0.000 0.000 3/21780 920.0 0.516 0.516 0.323 -0.000 0.000 0.000 3/21780 930.0 0.511 0.511 0.320 -0.000 0.000 0.000 3/21780 940.0 0.505 0.505 0.316 -0.000 0.000 0.000 3/21780 950.0 0.500 0.500 0.313 -0.000 0.000 0.000 3/21780 960.0 0.495 0.495 0.310 -0.000 0.000 0.000 3/21780 970.0 0.490 0.490 0.307 -0.000 0.000 0.000 3/21780 980.0 0.485 0.485 0.304 -0.000 0.000 0.000 3/21780 990.0 0.480 0.480 0.301 -0.000 0.000 0.000 3/21780 1000.0 0.475 0.475 0.298 -0.000 0.000 0.000 3/21780 Thermal conductivity related properties were written into "kappa-m111110.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:42:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|