----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:03:33]------------------------- Compiled with OpenMP support (max 32 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: I4/mmm (139) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -1.963806740000000 1.963806740000000 7.013407290000000 b 1.963806740000000 -1.963806740000000 7.013407290000000 c 1.963806740000000 1.963806740000000 -7.013407290000000 Atomic positions (fractional): *1 O 0.85882352544486 0.85882352544486 0.00000000000000 15.999 2 O 0.14117647455515 0.14117647455515 0.00000000000000 15.999 *3 K 0.66885310184579 0.66885310184579 0.00000000000000 39.098 4 K 0.33114689815421 0.33114689815421 0.00000000000000 39.098 *5 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.927613480000001 0.000000000000000 0.000000000000000 b 0.000000000000000 3.927613480000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.026814580000000 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.35882352544486 15.999 > 1 2 O 0.00000000000000 0.00000000000000 0.14117647455515 15.999 > 2 3 O 0.00000000000000 0.00000000000000 0.85882352544485 15.999 > 1 4 O 0.50000000000000 0.50000000000000 0.64117647455515 15.999 > 2 *5 K 0.50000000000000 0.50000000000000 0.16885310184579 39.098 > 3 6 K 0.00000000000000 0.00000000000000 0.33114689815421 39.098 > 4 7 K 0.00000000000000 0.00000000000000 0.66885310184579 39.098 > 3 8 K 0.50000000000000 0.50000000000000 0.83114689815421 39.098 > 4 *9 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 5 10 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.782840440000003 0.000000000000000 0.000000000000000 b 0.000000000000000 11.782840440000003 0.000000000000000 c 0.000000000000000 0.000000000000000 14.026814580000000 Atomic positions (fractional): *1 O 0.16666666666667 0.16666666666667 0.35882352544486 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.35882352544486 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.35882352544486 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.35882352544486 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.35882352544486 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.35882352544486 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.35882352544486 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.35882352544486 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.35882352544486 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.14117647455515 15.999 > 2 11 O 0.33333333333333 0.00000000000000 0.14117647455515 15.999 > 2 12 O 0.66666666666667 0.00000000000000 0.14117647455515 15.999 > 2 13 O 0.00000000000000 0.33333333333333 0.14117647455515 15.999 > 2 14 O 0.33333333333333 0.33333333333333 0.14117647455515 15.999 > 2 15 O 0.66666666666667 0.33333333333333 0.14117647455515 15.999 > 2 16 O 0.00000000000000 0.66666666666667 0.14117647455515 15.999 > 2 17 O 0.33333333333333 0.66666666666667 0.14117647455515 15.999 > 2 18 O 0.66666666666667 0.66666666666667 0.14117647455515 15.999 > 2 19 O 0.00000000000000 0.00000000000000 0.85882352544485 15.999 > 1 20 O 0.33333333333333 0.00000000000000 0.85882352544485 15.999 > 1 21 O 0.66666666666667 0.00000000000000 0.85882352544485 15.999 > 1 22 O 0.00000000000000 0.33333333333333 0.85882352544485 15.999 > 1 23 O 0.33333333333333 0.33333333333333 0.85882352544485 15.999 > 1 24 O 0.66666666666667 0.33333333333333 0.85882352544485 15.999 > 1 25 O 0.00000000000000 0.66666666666667 0.85882352544485 15.999 > 1 26 O 0.33333333333333 0.66666666666667 0.85882352544485 15.999 > 1 27 O 0.66666666666667 0.66666666666667 0.85882352544485 15.999 > 1 28 O 0.16666666666667 0.16666666666667 0.64117647455515 15.999 > 2 29 O 0.50000000000000 0.16666666666667 0.64117647455515 15.999 > 2 30 O 0.83333333333333 0.16666666666667 0.64117647455515 15.999 > 2 31 O 0.16666666666667 0.50000000000000 0.64117647455515 15.999 > 2 32 O 0.50000000000000 0.50000000000000 0.64117647455515 15.999 > 2 33 O 0.83333333333333 0.50000000000000 0.64117647455515 15.999 > 2 34 O 0.16666666666667 0.83333333333333 0.64117647455515 15.999 > 2 35 O 0.50000000000000 0.83333333333333 0.64117647455515 15.999 > 2 36 O 0.83333333333333 0.83333333333333 0.64117647455515 15.999 > 2 *37 K 0.16666666666667 0.16666666666667 0.16885310184579 39.098 > 3 38 K 0.50000000000000 0.16666666666667 0.16885310184579 39.098 > 3 39 K 0.83333333333333 0.16666666666667 0.16885310184579 39.098 > 3 40 K 0.16666666666667 0.50000000000000 0.16885310184579 39.098 > 3 41 K 0.50000000000000 0.50000000000000 0.16885310184579 39.098 > 3 42 K 0.83333333333333 0.50000000000000 0.16885310184579 39.098 > 3 43 K 0.16666666666667 0.83333333333333 0.16885310184579 39.098 > 3 44 K 0.50000000000000 0.83333333333333 0.16885310184579 39.098 > 3 45 K 0.83333333333333 0.83333333333333 0.16885310184579 39.098 > 3 46 K 0.00000000000000 0.00000000000000 0.33114689815421 39.098 > 4 47 K 0.33333333333333 0.00000000000000 0.33114689815421 39.098 > 4 48 K 0.66666666666667 0.00000000000000 0.33114689815421 39.098 > 4 49 K 0.00000000000000 0.33333333333333 0.33114689815421 39.098 > 4 50 K 0.33333333333333 0.33333333333333 0.33114689815421 39.098 > 4 51 K 0.66666666666667 0.33333333333333 0.33114689815421 39.098 > 4 52 K 0.00000000000000 0.66666666666667 0.33114689815421 39.098 > 4 53 K 0.33333333333333 0.66666666666667 0.33114689815421 39.098 > 4 54 K 0.66666666666667 0.66666666666667 0.33114689815421 39.098 > 4 55 K 0.00000000000000 0.00000000000000 0.66885310184579 39.098 > 3 56 K 0.33333333333333 0.00000000000000 0.66885310184579 39.098 > 3 57 K 0.66666666666667 0.00000000000000 0.66885310184579 39.098 > 3 58 K 0.00000000000000 0.33333333333333 0.66885310184579 39.098 > 3 59 K 0.33333333333333 0.33333333333333 0.66885310184579 39.098 > 3 60 K 0.66666666666667 0.33333333333333 0.66885310184579 39.098 > 3 61 K 0.00000000000000 0.66666666666667 0.66885310184579 39.098 > 3 62 K 0.33333333333333 0.66666666666667 0.66885310184579 39.098 > 3 63 K 0.66666666666667 0.66666666666667 0.66885310184579 39.098 > 3 64 K 0.16666666666667 0.16666666666667 0.83114689815421 39.098 > 4 65 K 0.50000000000000 0.16666666666667 0.83114689815421 39.098 > 4 66 K 0.83333333333333 0.16666666666667 0.83114689815421 39.098 > 4 67 K 0.16666666666667 0.50000000000000 0.83114689815421 39.098 > 4 68 K 0.50000000000000 0.50000000000000 0.83114689815421 39.098 > 4 69 K 0.83333333333333 0.50000000000000 0.83114689815421 39.098 > 4 70 K 0.16666666666667 0.83333333333333 0.83114689815421 39.098 > 4 71 K 0.50000000000000 0.83333333333333 0.83114689815421 39.098 > 4 72 K 0.83333333333333 0.83333333333333 0.83114689815421 39.098 > 4 *73 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 5 74 Hg 0.33333333333333 0.00000000000000 0.00000000000000 200.590 > 5 75 Hg 0.66666666666667 0.00000000000000 0.00000000000000 200.590 > 5 76 Hg 0.00000000000000 0.33333333333333 0.00000000000000 200.590 > 5 77 Hg 0.33333333333333 0.33333333333333 0.00000000000000 200.590 > 5 78 Hg 0.66666666666667 0.33333333333333 0.00000000000000 200.590 > 5 79 Hg 0.00000000000000 0.66666666666667 0.00000000000000 200.590 > 5 80 Hg 0.33333333333333 0.66666666666667 0.00000000000000 200.590 > 5 81 Hg 0.66666666666667 0.66666666666667 0.00000000000000 200.590 > 5 82 Hg 0.16666666666667 0.16666666666667 0.50000000000000 200.590 > 5 83 Hg 0.50000000000000 0.16666666666667 0.50000000000000 200.590 > 5 84 Hg 0.83333333333333 0.16666666666667 0.50000000000000 200.590 > 5 85 Hg 0.16666666666667 0.50000000000000 0.50000000000000 200.590 > 5 86 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 5 87 Hg 0.83333333333333 0.50000000000000 0.50000000000000 200.590 > 5 88 Hg 0.16666666666667 0.83333333333333 0.50000000000000 200.590 > 5 89 Hg 0.50000000000000 0.83333333333333 0.50000000000000 200.590 > 5 90 Hg 0.83333333333333 0.83333333333333 0.50000000000000 200.590 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8681083 0.0000000 0.0000000 0.0000000 2.8681083 0.0000000 0.0000000 0.0000000 3.6485516 -------------------------- Born effective charges -------------------------- 1 O -1.1700195 0.0000000 0.0000000 0.0000000 -1.1700195 0.0000000 0.0000000 0.0000000 -2.4262194 2 O -1.1700195 0.0000000 0.0000000 0.0000000 -1.1700195 0.0000000 0.0000000 0.0000000 -2.4262194 3 K 1.1672928 0.0000000 0.0000000 0.0000000 1.1672928 0.0000000 0.0000000 0.0000000 1.3073197 4 K 1.1672928 0.0000000 0.0000000 0.0000000 1.1672928 0.0000000 0.0000000 0.0000000 1.3073197 5 Hg 0.0054535 0.0000000 0.0000000 0.0000000 0.0054535 0.0000000 0.0000000 0.0000000 2.2377994 ---------------------------------------------------------------------------- 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: 270/270 Permutation basis: 2562/2562 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 192 Number of blocks in projector: 192 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 54 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 16 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (192, 186), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (16, 16), data: True |-- (48, 48), data: True |-- (54, 51), data: True |-- (72, 69), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.075 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.079 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 270/270 Permutation basis: 2562/2562 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 192 Number of blocks in projector: 192 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 54 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 16 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (192, 186), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (16, 16), data: True |-- (48, 48), data: True |-- (54, 51), data: True |-- (72, 69), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 21:03:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:03:37]------------------------- Compiled with OpenMP support (max 32 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: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -1.963806740000000 1.963806740000000 7.013407290000000 b 1.963806740000000 -1.963806740000000 7.013407290000000 c 1.963806740000000 1.963806740000000 -7.013407290000000 Atomic positions (fractional): 1 O 0.85882352544486 0.85882352544486 0.00000000000000 15.999 2 O 0.14117647455515 0.14117647455515 0.00000000000000 15.999 3 K 0.66885310184579 0.66885310184579 0.00000000000000 39.098 4 K 0.33114689815421 0.33114689815421 0.00000000000000 39.098 5 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.782840440000003 0.000000000000000 0.000000000000000 b 0.000000000000000 11.782840440000003 0.000000000000000 c 0.000000000000000 0.000000000000000 14.026814580000000 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.35882352544486 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.35882352544486 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.35882352544486 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.35882352544486 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.35882352544486 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.35882352544486 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.35882352544486 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.35882352544486 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.35882352544486 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.14117647455515 15.999 > 10 11 O 0.33333333333333 0.00000000000000 0.14117647455515 15.999 > 10 12 O 0.66666666666667 0.00000000000000 0.14117647455515 15.999 > 10 13 O 0.00000000000000 0.33333333333333 0.14117647455515 15.999 > 10 14 O 0.33333333333333 0.33333333333333 0.14117647455515 15.999 > 10 15 O 0.66666666666667 0.33333333333333 0.14117647455515 15.999 > 10 16 O 0.00000000000000 0.66666666666667 0.14117647455515 15.999 > 10 17 O 0.33333333333333 0.66666666666667 0.14117647455515 15.999 > 10 18 O 0.66666666666667 0.66666666666667 0.14117647455515 15.999 > 10 19 O 0.00000000000000 0.00000000000000 0.85882352544485 15.999 > 1 20 O 0.33333333333333 0.00000000000000 0.85882352544485 15.999 > 1 21 O 0.66666666666667 0.00000000000000 0.85882352544485 15.999 > 1 22 O 0.00000000000000 0.33333333333333 0.85882352544485 15.999 > 1 23 O 0.33333333333333 0.33333333333333 0.85882352544485 15.999 > 1 24 O 0.66666666666667 0.33333333333333 0.85882352544485 15.999 > 1 25 O 0.00000000000000 0.66666666666667 0.85882352544485 15.999 > 1 26 O 0.33333333333333 0.66666666666667 0.85882352544485 15.999 > 1 27 O 0.66666666666667 0.66666666666667 0.85882352544485 15.999 > 1 28 O 0.16666666666667 0.16666666666667 0.64117647455515 15.999 > 10 29 O 0.50000000000000 0.16666666666667 0.64117647455515 15.999 > 10 30 O 0.83333333333333 0.16666666666667 0.64117647455515 15.999 > 10 31 O 0.16666666666667 0.50000000000000 0.64117647455515 15.999 > 10 32 O 0.50000000000000 0.50000000000000 0.64117647455515 15.999 > 10 33 O 0.83333333333333 0.50000000000000 0.64117647455515 15.999 > 10 34 O 0.16666666666667 0.83333333333333 0.64117647455515 15.999 > 10 35 O 0.50000000000000 0.83333333333333 0.64117647455515 15.999 > 10 36 O 0.83333333333333 0.83333333333333 0.64117647455515 15.999 > 10 37 K 0.16666666666667 0.16666666666667 0.16885310184579 39.098 > 37 38 K 0.50000000000000 0.16666666666667 0.16885310184579 39.098 > 37 39 K 0.83333333333333 0.16666666666667 0.16885310184579 39.098 > 37 40 K 0.16666666666667 0.50000000000000 0.16885310184579 39.098 > 37 41 K 0.50000000000000 0.50000000000000 0.16885310184579 39.098 > 37 42 K 0.83333333333333 0.50000000000000 0.16885310184579 39.098 > 37 43 K 0.16666666666667 0.83333333333333 0.16885310184579 39.098 > 37 44 K 0.50000000000000 0.83333333333333 0.16885310184579 39.098 > 37 45 K 0.83333333333333 0.83333333333333 0.16885310184579 39.098 > 37 46 K 0.00000000000000 0.00000000000000 0.33114689815421 39.098 > 46 47 K 0.33333333333333 0.00000000000000 0.33114689815421 39.098 > 46 48 K 0.66666666666667 0.00000000000000 0.33114689815421 39.098 > 46 49 K 0.00000000000000 0.33333333333333 0.33114689815421 39.098 > 46 50 K 0.33333333333333 0.33333333333333 0.33114689815421 39.098 > 46 51 K 0.66666666666667 0.33333333333333 0.33114689815421 39.098 > 46 52 K 0.00000000000000 0.66666666666667 0.33114689815421 39.098 > 46 53 K 0.33333333333333 0.66666666666667 0.33114689815421 39.098 > 46 54 K 0.66666666666667 0.66666666666667 0.33114689815421 39.098 > 46 55 K 0.00000000000000 0.00000000000000 0.66885310184579 39.098 > 37 56 K 0.33333333333333 0.00000000000000 0.66885310184579 39.098 > 37 57 K 0.66666666666667 0.00000000000000 0.66885310184579 39.098 > 37 58 K 0.00000000000000 0.33333333333333 0.66885310184579 39.098 > 37 59 K 0.33333333333333 0.33333333333333 0.66885310184579 39.098 > 37 60 K 0.66666666666667 0.33333333333333 0.66885310184579 39.098 > 37 61 K 0.00000000000000 0.66666666666667 0.66885310184579 39.098 > 37 62 K 0.33333333333333 0.66666666666667 0.66885310184579 39.098 > 37 63 K 0.66666666666667 0.66666666666667 0.66885310184579 39.098 > 37 64 K 0.16666666666667 0.16666666666667 0.83114689815421 39.098 > 46 65 K 0.50000000000000 0.16666666666667 0.83114689815421 39.098 > 46 66 K 0.83333333333333 0.16666666666667 0.83114689815421 39.098 > 46 67 K 0.16666666666667 0.50000000000000 0.83114689815421 39.098 > 46 68 K 0.50000000000000 0.50000000000000 0.83114689815421 39.098 > 46 69 K 0.83333333333333 0.50000000000000 0.83114689815421 39.098 > 46 70 K 0.16666666666667 0.83333333333333 0.83114689815421 39.098 > 46 71 K 0.50000000000000 0.83333333333333 0.83114689815421 39.098 > 46 72 K 0.83333333333333 0.83333333333333 0.83114689815421 39.098 > 46 73 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 73 74 Hg 0.33333333333333 0.00000000000000 0.00000000000000 200.590 > 73 75 Hg 0.66666666666667 0.00000000000000 0.00000000000000 200.590 > 73 76 Hg 0.00000000000000 0.33333333333333 0.00000000000000 200.590 > 73 77 Hg 0.33333333333333 0.33333333333333 0.00000000000000 200.590 > 73 78 Hg 0.66666666666667 0.33333333333333 0.00000000000000 200.590 > 73 79 Hg 0.00000000000000 0.66666666666667 0.00000000000000 200.590 > 73 80 Hg 0.33333333333333 0.66666666666667 0.00000000000000 200.590 > 73 81 Hg 0.66666666666667 0.66666666666667 0.00000000000000 200.590 > 73 82 Hg 0.16666666666667 0.16666666666667 0.50000000000000 200.590 > 73 83 Hg 0.50000000000000 0.16666666666667 0.50000000000000 200.590 > 73 84 Hg 0.83333333333333 0.16666666666667 0.50000000000000 200.590 > 73 85 Hg 0.16666666666667 0.50000000000000 0.50000000000000 200.590 > 73 86 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 73 87 Hg 0.83333333333333 0.50000000000000 0.50000000000000 200.590 > 73 88 Hg 0.16666666666667 0.83333333333333 0.50000000000000 200.590 > 73 89 Hg 0.50000000000000 0.83333333333333 0.50000000000000 200.590 > 73 90 Hg 0.83333333333333 0.83333333333333 0.50000000000000 200.590 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8681083 0.0000000 0.0000000 0.0000000 2.8681083 0.0000000 0.0000000 0.0000000 3.6485516 -------------------------- Born effective charges -------------------------- 1 O -1.1700195 0.0000000 0.0000000 0.0000000 -1.1700195 0.0000000 0.0000000 0.0000000 -2.4262194 2 O -1.1700195 0.0000000 0.0000000 0.0000000 -1.1700195 0.0000000 0.0000000 0.0000000 -2.4262194 3 K 1.1672928 0.0000000 0.0000000 0.0000000 1.1672928 0.0000000 0.0000000 0.0000000 1.3073197 4 K 1.1672928 0.0000000 0.0000000 0.0000000 1.1672928 0.0000000 0.0000000 0.0000000 1.3073197 5 Hg 0.0054535 0.0000000 0.0000000 0.0000000 0.0054535 0.0000000 0.0000000 0.0000000 2.2377994 ---------------------------------------------------------------------------- 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[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:03:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:03:41]------------------------- Compiled with OpenMP support (max 32 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: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -1.963806740000000 1.963806740000000 7.013407290000000 b 1.963806740000000 -1.963806740000000 7.013407290000000 c 1.963806740000000 1.963806740000000 -7.013407290000000 Atomic positions (fractional): 1 O 0.85882352544486 0.85882352544486 0.00000000000000 15.999 2 O 0.14117647455515 0.14117647455515 0.00000000000000 15.999 3 K 0.66885310184579 0.66885310184579 0.00000000000000 39.098 4 K 0.33114689815421 0.33114689815421 0.00000000000000 39.098 5 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.782840440000003 0.000000000000000 0.000000000000000 b 0.000000000000000 11.782840440000003 0.000000000000000 c 0.000000000000000 0.000000000000000 14.026814580000000 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.35882352544486 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.35882352544486 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.35882352544486 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.35882352544486 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.35882352544486 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.35882352544486 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.35882352544486 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.35882352544486 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.35882352544486 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.14117647455515 15.999 > 10 11 O 0.33333333333333 0.00000000000000 0.14117647455515 15.999 > 10 12 O 0.66666666666667 0.00000000000000 0.14117647455515 15.999 > 10 13 O 0.00000000000000 0.33333333333333 0.14117647455515 15.999 > 10 14 O 0.33333333333333 0.33333333333333 0.14117647455515 15.999 > 10 15 O 0.66666666666667 0.33333333333333 0.14117647455515 15.999 > 10 16 O 0.00000000000000 0.66666666666667 0.14117647455515 15.999 > 10 17 O 0.33333333333333 0.66666666666667 0.14117647455515 15.999 > 10 18 O 0.66666666666667 0.66666666666667 0.14117647455515 15.999 > 10 19 O 0.00000000000000 0.00000000000000 0.85882352544485 15.999 > 1 20 O 0.33333333333333 0.00000000000000 0.85882352544485 15.999 > 1 21 O 0.66666666666667 0.00000000000000 0.85882352544485 15.999 > 1 22 O 0.00000000000000 0.33333333333333 0.85882352544485 15.999 > 1 23 O 0.33333333333333 0.33333333333333 0.85882352544485 15.999 > 1 24 O 0.66666666666667 0.33333333333333 0.85882352544485 15.999 > 1 25 O 0.00000000000000 0.66666666666667 0.85882352544485 15.999 > 1 26 O 0.33333333333333 0.66666666666667 0.85882352544485 15.999 > 1 27 O 0.66666666666667 0.66666666666667 0.85882352544485 15.999 > 1 28 O 0.16666666666667 0.16666666666667 0.64117647455515 15.999 > 10 29 O 0.50000000000000 0.16666666666667 0.64117647455515 15.999 > 10 30 O 0.83333333333333 0.16666666666667 0.64117647455515 15.999 > 10 31 O 0.16666666666667 0.50000000000000 0.64117647455515 15.999 > 10 32 O 0.50000000000000 0.50000000000000 0.64117647455515 15.999 > 10 33 O 0.83333333333333 0.50000000000000 0.64117647455515 15.999 > 10 34 O 0.16666666666667 0.83333333333333 0.64117647455515 15.999 > 10 35 O 0.50000000000000 0.83333333333333 0.64117647455515 15.999 > 10 36 O 0.83333333333333 0.83333333333333 0.64117647455515 15.999 > 10 37 K 0.16666666666667 0.16666666666667 0.16885310184579 39.098 > 37 38 K 0.50000000000000 0.16666666666667 0.16885310184579 39.098 > 37 39 K 0.83333333333333 0.16666666666667 0.16885310184579 39.098 > 37 40 K 0.16666666666667 0.50000000000000 0.16885310184579 39.098 > 37 41 K 0.50000000000000 0.50000000000000 0.16885310184579 39.098 > 37 42 K 0.83333333333333 0.50000000000000 0.16885310184579 39.098 > 37 43 K 0.16666666666667 0.83333333333333 0.16885310184579 39.098 > 37 44 K 0.50000000000000 0.83333333333333 0.16885310184579 39.098 > 37 45 K 0.83333333333333 0.83333333333333 0.16885310184579 39.098 > 37 46 K 0.00000000000000 0.00000000000000 0.33114689815421 39.098 > 46 47 K 0.33333333333333 0.00000000000000 0.33114689815421 39.098 > 46 48 K 0.66666666666667 0.00000000000000 0.33114689815421 39.098 > 46 49 K 0.00000000000000 0.33333333333333 0.33114689815421 39.098 > 46 50 K 0.33333333333333 0.33333333333333 0.33114689815421 39.098 > 46 51 K 0.66666666666667 0.33333333333333 0.33114689815421 39.098 > 46 52 K 0.00000000000000 0.66666666666667 0.33114689815421 39.098 > 46 53 K 0.33333333333333 0.66666666666667 0.33114689815421 39.098 > 46 54 K 0.66666666666667 0.66666666666667 0.33114689815421 39.098 > 46 55 K 0.00000000000000 0.00000000000000 0.66885310184579 39.098 > 37 56 K 0.33333333333333 0.00000000000000 0.66885310184579 39.098 > 37 57 K 0.66666666666667 0.00000000000000 0.66885310184579 39.098 > 37 58 K 0.00000000000000 0.33333333333333 0.66885310184579 39.098 > 37 59 K 0.33333333333333 0.33333333333333 0.66885310184579 39.098 > 37 60 K 0.66666666666667 0.33333333333333 0.66885310184579 39.098 > 37 61 K 0.00000000000000 0.66666666666667 0.66885310184579 39.098 > 37 62 K 0.33333333333333 0.66666666666667 0.66885310184579 39.098 > 37 63 K 0.66666666666667 0.66666666666667 0.66885310184579 39.098 > 37 64 K 0.16666666666667 0.16666666666667 0.83114689815421 39.098 > 46 65 K 0.50000000000000 0.16666666666667 0.83114689815421 39.098 > 46 66 K 0.83333333333333 0.16666666666667 0.83114689815421 39.098 > 46 67 K 0.16666666666667 0.50000000000000 0.83114689815421 39.098 > 46 68 K 0.50000000000000 0.50000000000000 0.83114689815421 39.098 > 46 69 K 0.83333333333333 0.50000000000000 0.83114689815421 39.098 > 46 70 K 0.16666666666667 0.83333333333333 0.83114689815421 39.098 > 46 71 K 0.50000000000000 0.83333333333333 0.83114689815421 39.098 > 46 72 K 0.83333333333333 0.83333333333333 0.83114689815421 39.098 > 46 73 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 73 74 Hg 0.33333333333333 0.00000000000000 0.00000000000000 200.590 > 73 75 Hg 0.66666666666667 0.00000000000000 0.00000000000000 200.590 > 73 76 Hg 0.00000000000000 0.33333333333333 0.00000000000000 200.590 > 73 77 Hg 0.33333333333333 0.33333333333333 0.00000000000000 200.590 > 73 78 Hg 0.66666666666667 0.33333333333333 0.00000000000000 200.590 > 73 79 Hg 0.00000000000000 0.66666666666667 0.00000000000000 200.590 > 73 80 Hg 0.33333333333333 0.66666666666667 0.00000000000000 200.590 > 73 81 Hg 0.66666666666667 0.66666666666667 0.00000000000000 200.590 > 73 82 Hg 0.16666666666667 0.16666666666667 0.50000000000000 200.590 > 73 83 Hg 0.50000000000000 0.16666666666667 0.50000000000000 200.590 > 73 84 Hg 0.83333333333333 0.16666666666667 0.50000000000000 200.590 > 73 85 Hg 0.16666666666667 0.50000000000000 0.50000000000000 200.590 > 73 86 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 73 87 Hg 0.83333333333333 0.50000000000000 0.50000000000000 200.590 > 73 88 Hg 0.16666666666667 0.83333333333333 0.50000000000000 200.590 > 73 89 Hg 0.50000000000000 0.83333333333333 0.50000000000000 200.590 > 73 90 Hg 0.83333333333333 0.83333333333333 0.50000000000000 200.590 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.8681083 0.0000000 0.0000000 0.0000000 2.8681083 0.0000000 0.0000000 0.0000000 3.6485516 -------------------------- Born effective charges -------------------------- 1 O -1.1700195 0.0000000 0.0000000 0.0000000 -1.1700195 0.0000000 0.0000000 0.0000000 -2.4262194 2 O -1.1700195 0.0000000 0.0000000 0.0000000 -1.1700195 0.0000000 0.0000000 0.0000000 -2.4262194 3 K 1.1672928 0.0000000 0.0000000 0.0000000 1.1672928 0.0000000 0.0000000 0.0000000 1.3073197 4 K 1.1672928 0.0000000 0.0000000 0.0000000 1.1672928 0.0000000 0.0000000 0.0000000 1.3073197 5 Hg 0.0054535 0.0000000 0.0000000 0.0000000 0.0054535 0.0000000 0.0000000 0.0000000 2.2377994 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 13 104 ] Grid generation matrix: [ 0 13 13 ] [ 13 0 13 ] [ 4 4 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.87, Number of G-points: 313, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/140) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 140 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 2.409 ( 0.000 0.000 0.000) 0.000 2.409 ( 0.000 0.000 0.000) 0.000 2.928 ( 0.000 0.000 0.000) 0.000 2.928 ( 0.000 0.000 0.000) 0.000 4.226 ( 0.000 0.000 0.000) 0.000 4.595 ( 0.000 0.000 0.000) 0.000 5.223 ( 0.000 0.000 0.000) 0.000 5.223 ( 0.000 0.000 0.000) 0.000 6.776 ( 0.000 0.000 0.000) 0.000 6.776 ( 0.000 0.000 0.000) 0.000 18.446 ( 0.000 0.000 0.000) 0.000 18.480 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/140) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.385 ( 9.861 9.861 0.000) 13.946 0.401 ( 9.901 9.901 0.000) 14.002 0.859 ( 19.079 19.079 0.000) 26.981 2.629 ( 10.477 10.477 0.000) 14.816 2.764 ( 14.614 14.614 0.000) 20.667 2.974 ( 2.342 2.342 0.000) 3.312 3.347 ( 5.605 5.605 0.000) 7.927 4.158 ( -2.216 -2.216 0.000) 3.133 4.566 ( -1.345 -1.345 0.000) 1.902 5.263 ( 1.976 1.976 0.000) 2.794 5.346 ( 5.643 5.643 0.000) 7.980 6.813 ( 1.849 1.849 0.000) 2.614 8.799 ( -2.665 -2.665 0.000) 3.770 18.428 ( -0.845 -0.845 0.000) 1.194 18.434 ( -2.167 -2.167 0.000) 3.064 ======================= Grid point 2 (3/140) ======================= q-point: ( 0.00 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 9.056 9.056 0.000) 12.807 0.759 ( 8.164 8.164 0.000) 11.545 1.420 ( 9.375 9.375 0.000) 13.258 3.105 ( 4.209 4.209 0.000) 5.953 3.148 ( 14.988 14.988 0.000) 21.196 3.225 ( 6.177 6.177 0.000) 8.736 3.652 ( 8.753 8.753 0.000) 12.378 4.179 ( 4.091 4.091 0.000) 5.786 4.521 ( -0.137 -0.137 0.000) 0.194 5.368 ( 3.257 3.257 0.000) 4.606 5.613 ( 7.426 7.426 0.000) 10.502 6.914 ( 3.177 3.177 0.000) 4.493 8.632 ( -5.953 -5.953 0.000) 8.418 18.327 ( -3.071 -3.071 0.000) 4.344 18.389 ( -0.987 -0.987 0.000) 1.396 ======================= Grid point 3 (4/140) ======================= q-point: ( 0.00 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 5.504 5.504 0.000) 7.783 1.081 ( 7.261 7.261 0.000) 10.269 1.632 ( 2.268 2.268 0.000) 3.208 3.289 ( 4.902 4.902 0.000) 6.932 3.304 ( 0.067 0.067 0.000) 0.095 3.736 ( 14.419 14.419 0.000) 20.391 3.886 ( 2.194 2.194 0.000) 3.103 4.360 ( 3.088 3.088 0.000) 4.367 4.630 ( 5.725 5.725 0.000) 8.097 5.506 ( 3.660 3.660 0.000) 5.176 5.874 ( 5.111 5.111 0.000) 7.228 7.053 ( 3.851 3.851 0.000) 5.446 8.336 ( -8.938 -8.938 0.000) 12.640 18.207 ( -2.972 -2.972 0.000) 4.203 18.364 ( -0.182 -0.182 0.000) 0.258 ======================= Grid point 4 (5/140) ======================= q-point: ( 0.00 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 3.008 3.008 0.000) 4.253 1.326 ( 5.343 5.343 0.000) 7.556 1.654 ( -0.600 -0.600 0.000) 0.849 3.324 ( 1.313 1.313 0.000) 1.857 3.469 ( 4.107 4.107 0.000) 5.808 3.889 ( -0.802 -0.802 0.000) 1.134 4.242 ( 11.085 11.085 0.000) 15.677 4.361 ( -2.986 -2.986 0.000) 4.223 4.849 ( 3.873 3.873 0.000) 5.477 5.646 ( 3.387 3.387 0.000) 4.790 5.970 ( -0.316 -0.316 0.000) 0.447 7.206 ( 3.807 3.807 0.000) 5.384 7.965 ( -9.429 -9.429 0.000) 13.334 18.095 ( -2.748 -2.748 0.000) 3.887 18.380 ( 0.945 0.945 0.000) 1.337 ======================= Grid point 5 (6/140) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( 1.326 1.326 0.000) 1.876 1.509 ( 4.064 4.064 0.000) 5.747 1.615 ( -1.142 -1.142 0.000) 1.615 3.400 ( 2.245 2.245 0.000) 3.175 3.600 ( 2.513 2.513 0.000) 3.554 3.875 ( 0.267 0.267 0.000) 0.378 4.158 ( -6.640 -6.640 0.000) 9.390 4.591 ( 6.639 6.639 0.000) 9.389 4.889 ( -1.500 -1.500 0.000) 2.121 5.764 ( 2.527 2.527 0.000) 3.574 5.886 ( -3.184 -3.184 0.000) 4.503 7.340 ( 2.844 2.844 0.000) 4.022 7.644 ( -6.510 -6.510 0.000) 9.206 17.995 ( -2.297 -2.297 0.000) 3.249 18.428 ( 1.342 1.342 0.000) 1.898 ======================= Grid point 6 (7/140) ======================= q-point: ( 0.00 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( 0.354 0.354 0.000) 0.500 1.580 ( -0.545 -0.545 0.000) 0.771 1.633 ( 1.919 1.919 0.000) 2.714 3.471 ( 1.029 1.029 0.000) 1.455 3.665 ( 0.824 0.824 0.000) 1.165 3.900 ( 0.630 0.630 0.000) 0.891 3.927 ( -3.816 -3.816 0.000) 5.397 4.762 ( 2.155 2.155 0.000) 3.048 4.800 ( -1.919 -1.919 0.000) 2.714 5.780 ( -1.639 -1.639 0.000) 2.318 5.835 ( 0.968 0.968 0.000) 1.369 7.418 ( 1.055 1.055 0.000) 1.492 7.473 ( -2.171 -2.171 0.000) 3.070 17.928 ( -0.955 -0.955 0.000) 1.351 18.470 ( 0.618 0.618 0.000) 0.874 ======================= Grid point 13 (8/140) ======================= q-point: (-0.24 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( -0.000 -9.970 -11.655) 15.338 1.137 ( -0.000 -13.978 -3.255) 14.352 1.472 ( -0.000 -11.226 -14.699) 18.496 2.697 ( 0.000 -12.807 13.549) 18.644 3.194 ( -0.000 -4.112 -10.911) 11.660 3.433 ( 0.000 -17.003 11.801) 20.697 3.584 ( 0.000 -5.150 3.197) 6.062 4.471 ( -0.000 -12.089 -7.644) 14.303 4.493 ( 0.000 -0.999 0.759) 1.255 4.987 ( 0.000 6.903 0.940) 6.967 6.047 ( -0.000 -21.562 -6.020) 22.386 6.759 ( -0.000 0.643 -0.252) 0.691 8.567 ( 0.000 -4.510 22.495) 22.942 18.177 ( 0.000 2.559 3.097) 4.017 18.791 ( -0.000 9.851 -28.188) 29.860 ======================= Grid point 14 (9/140) ======================= q-point: (-0.24 -0.01 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( -0.512 -14.209 -7.402) 16.029 0.900 ( 3.828 -9.575 -19.799) 22.323 1.311 ( 9.335 -13.515 -14.055) 21.618 2.583 ( 10.782 -9.546 17.298) 22.508 3.025 ( 5.419 -21.064 12.192) 24.934 3.229 ( 8.923 -5.621 -9.707) 14.333 3.436 ( 0.606 -9.530 -0.000) 9.549 4.338 ( -0.990 -0.626 -11.050) 11.112 4.509 ( -2.027 3.082 0.786) 3.771 5.198 ( 8.574 4.731 1.299) 9.878 5.636 ( -1.052 -17.491 -4.748) 18.154 6.835 ( 5.225 0.160 -0.753) 5.281 8.383 ( -0.237 -10.171 34.229) 35.710 18.234 ( -2.864 5.251 0.506) 6.003 18.970 ( -6.711 13.387 -38.399) 41.216 ======================= Grid point 17 (10/140) ======================= q-point: (-0.24 -0.01 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 8.866 -1.127 -2.544) 9.292 1.360 ( 10.409 -1.072 -5.122) 11.651 1.665 ( 5.384 1.798 -11.418) 12.751 3.009 ( 10.938 5.907 10.432) 16.228 3.308 ( 3.245 1.553 -4.886) 6.067 3.578 ( 1.138 4.240 -2.721) 5.165 3.742 ( 4.041 1.969 8.876) 9.950 4.599 ( 10.189 0.302 5.039) 11.371 4.706 ( 10.743 -2.967 -5.293) 12.339 4.950 ( -5.741 9.551 -0.458) 11.153 6.430 ( 20.555 -4.531 -5.907) 21.862 6.806 ( -0.891 5.683 -0.383) 5.766 8.531 ( -0.552 -7.039 12.593) 14.437 18.145 ( 0.091 -0.981 4.037) 4.155 18.617 ( -5.774 -1.640 -18.159) 19.126 ======================= Grid point 18 (11/140) ======================= q-point: (-0.24 -0.01 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 6.009 -1.468 2.866) 6.817 1.503 ( 6.457 -1.536 -2.963) 7.269 1.757 ( 3.168 -0.333 -11.216) 11.659 3.301 ( 6.635 5.037 5.915) 10.216 3.337 ( 1.320 -0.427 -0.553) 1.493 3.743 ( -1.727 5.198 3.088) 6.288 3.817 ( -0.093 8.875 -1.334) 8.975 4.724 ( 3.707 -3.309 -3.306) 5.968 4.870 ( 10.147 0.162 5.093) 11.355 5.078 ( -3.734 10.730 -0.797) 11.389 6.620 ( 13.688 -11.051 -4.121) 18.069 6.925 ( -1.048 8.015 -0.629) 8.108 8.304 ( -2.572 -11.917 6.117) 13.640 18.124 ( 0.358 -2.108 2.544) 3.323 18.516 ( -1.191 -1.452 -9.323) 9.510 ======================= Grid point 19 (12/140) ======================= q-point: (-0.24 -0.01 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 4.009 -1.165 5.456) 6.870 1.552 ( 2.474 -1.934 0.354) 3.160 1.798 ( 3.724 -2.106 -9.907) 10.792 3.352 ( 0.069 1.360 -1.016) 1.699 3.463 ( 0.541 2.870 2.788) 4.038 3.801 ( 0.828 4.411 3.367) 5.611 3.967 ( -4.348 7.705 -1.769) 9.022 4.736 ( 3.959 -2.140 -2.889) 5.348 4.963 ( 2.128 -4.188 2.900) 5.521 5.232 ( -3.454 13.464 0.182) 13.901 6.531 ( 5.533 -16.412 -1.655) 17.399 7.073 ( -0.629 8.694 -0.333) 8.723 8.003 ( -2.466 -12.935 1.795) 13.290 18.068 ( -0.581 -3.174 0.619) 3.286 18.511 ( 2.943 -1.254 -2.352) 3.970 ======================= Grid point 20 (13/140) ======================= q-point: ( 0.76 -0.01 -0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 3.593 -0.823 5.581) 6.688 1.541 ( 0.058 -1.460 2.151) 2.600 1.823 ( 4.414 -3.394 -4.563) 7.198 3.364 ( -4.067 3.323 -3.330) 6.219 3.483 ( -3.052 2.939 2.146) 4.749 3.837 ( -4.036 1.124 2.496) 4.877 4.065 ( 6.005 3.006 -2.493) 7.163 4.774 ( -0.969 -0.252 0.736) 1.243 4.831 ( -3.831 -3.149 -0.645) 5.001 5.477 ( 1.959 12.311 -0.408) 12.473 6.250 ( 0.122 -16.298 0.703) 16.314 7.240 ( 1.089 7.779 -0.089) 7.856 7.723 ( -2.267 -10.651 -0.484) 10.901 17.995 ( -0.257 -2.885 -0.056) 2.897 18.556 ( 4.435 -2.246 1.276) 5.132 ======================= Grid point 21 (14/140) ======================= q-point: ( 0.76 -0.01 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( 3.024 -3.024 2.848) 5.138 1.517 ( -0.686 0.686 4.724) 4.823 1.835 ( 4.340 -4.340 -0.761) 6.185 3.344 ( -5.723 5.723 -4.937) 9.481 3.480 ( -3.476 3.476 1.982) 5.300 3.797 ( -1.187 1.187 1.123) 2.020 4.195 ( 5.983 -5.983 -1.544) 8.602 4.663 ( -4.089 4.089 1.155) 5.897 4.820 ( -1.947 1.947 -1.195) 3.001 5.691 ( -2.719 2.719 -1.327) 4.068 6.017 ( 6.348 -6.348 2.196) 9.242 7.375 ( -2.372 2.372 0.628) 3.413 7.547 ( 3.243 -3.243 -1.680) 4.884 17.962 ( 1.330 -1.330 -0.182) 1.890 18.579 ( 3.756 -3.756 2.347) 5.807 ======================= Grid point 26 (15/140) ======================= q-point: (-0.48 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( -0.000 -0.605 -1.327) 1.458 1.611 ( -0.000 -1.629 -0.306) 1.658 2.004 ( -0.000 -0.923 -2.879) 3.023 3.292 ( 0.000 -8.592 1.406) 8.706 3.409 ( -0.000 3.142 -0.643) 3.207 3.519 ( -0.000 -1.603 -0.612) 1.716 3.576 ( 0.000 2.748 2.908) 4.001 4.604 ( -0.000 2.790 -0.387) 2.817 4.925 ( 0.000 -6.443 4.258) 7.723 5.141 ( -0.000 -1.414 -3.541) 3.813 6.728 ( 0.000 0.192 0.008) 0.193 7.172 ( -0.000 -5.476 -2.193) 5.899 8.417 ( 0.000 -0.370 3.384) 3.405 18.175 ( 0.000 -0.915 0.115) 0.922 18.631 ( -0.000 3.345 -3.845) 5.097 ======================= Grid point 27 (16/140) ======================= q-point: (-0.48 -0.02 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( -1.060 -2.132 -4.751) 5.314 1.550 ( 0.220 -4.322 -1.551) 4.597 1.962 ( -0.713 -2.370 -8.140) 8.508 3.104 ( 3.172 -12.890 5.456) 14.352 3.379 ( -2.635 -0.628 -1.012) 2.891 3.607 ( 5.161 1.563 0.788) 5.449 3.653 ( 5.731 -0.112 3.232) 6.581 4.717 ( -0.058 -12.134 6.772) 13.896 4.767 ( 6.187 5.063 -1.039) 8.062 5.039 ( -1.543 -6.256 -4.043) 7.607 6.778 ( 3.606 -0.314 -0.383) 3.640 6.912 ( -4.989 -12.804 -5.589) 14.834 8.335 ( -5.999 -2.191 9.479) 11.430 18.136 ( -1.365 -1.184 -0.186) 1.817 18.736 ( -1.645 8.312 -10.452) 13.455 ======================= Grid point 28 (17/140) ======================= q-point: (-0.48 -0.02 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 0.410 -4.444 -8.089) 9.239 1.468 ( 0.619 -4.487 -6.112) 7.608 1.900 ( -0.160 -2.560 -11.595) 11.875 2.938 ( 6.567 -13.111 11.660) 18.735 3.332 ( -0.959 -0.479 -0.850) 1.368 3.652 ( 4.211 -4.349 6.435) 8.835 3.853 ( 12.934 -0.894 -4.528) 13.732 4.503 ( 2.373 -10.385 7.347) 12.940 4.712 ( -5.722 -8.554 -4.090) 11.074 5.175 ( 12.992 5.920 0.927) 14.308 6.436 ( -7.859 -16.135 -8.211) 19.736 6.962 ( 8.506 1.380 -0.662) 8.642 8.115 ( -8.851 -3.989 13.881) 16.939 18.091 ( -2.044 0.308 -0.552) 2.140 18.860 ( -4.830 10.035 -14.853) 18.565 ======================= Grid point 29 (18/140) ======================= q-point: (-0.48 -0.02 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( 4.560 -4.560 -8.951) 11.032 1.424 ( 1.793 -1.793 -10.511) 10.812 1.871 ( 1.406 -1.406 -12.337) 12.497 2.871 ( 9.986 -9.986 15.335) 20.847 3.319 ( 0.027 -0.027 -0.816) 0.817 3.645 ( 6.935 -6.935 7.041) 12.073 4.016 ( 9.805 -9.805 -8.395) 16.210 4.423 ( 5.840 -5.840 8.023) 11.515 4.517 ( -0.457 0.457 -2.096) 2.193 5.447 ( 3.881 -3.881 2.614) 6.079 6.118 ( 4.411 -4.411 -10.577) 12.279 7.093 ( 3.794 -3.794 -1.721) 5.635 7.950 ( -2.196 2.196 16.388) 16.680 18.074 ( -1.758 1.758 -0.658) 2.572 18.915 ( -8.441 8.441 -16.430) 20.309 ======================= Grid point 33 (19/140) ======================= q-point: ( 0.52 -0.02 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( -0.644 -0.964 1.468) 1.870 1.607 ( -1.449 -0.430 0.382) 1.559 1.994 ( -0.843 -1.025 2.852) 3.146 3.308 ( -7.271 1.231 -2.128) 7.675 3.384 ( 0.763 -1.034 1.044) 1.656 3.572 ( 1.520 3.630 -0.900) 4.037 3.638 ( 0.892 6.699 -1.104) 6.847 4.676 ( 2.682 6.772 0.595) 7.308 4.918 ( -6.223 -0.354 -4.142) 7.483 5.112 ( -1.233 -2.906 3.173) 4.476 6.774 ( 0.231 4.416 0.006) 4.422 7.097 ( -5.052 -7.425 2.117) 9.227 8.358 ( -0.418 -5.967 -3.155) 6.763 18.159 ( -0.841 -1.548 -0.158) 1.769 18.621 ( 3.148 -0.958 3.715) 4.963 ======================= Grid point 34 (20/140) ======================= q-point: ( 0.52 -0.02 -0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( -1.905 -0.536 5.382) 5.734 1.547 ( -3.325 -0.681 2.344) 4.125 1.942 ( -1.682 -1.341 7.789) 8.080 3.179 ( -10.800 4.101 -6.984) 13.500 3.350 ( -1.524 -0.350 0.859) 1.784 3.676 ( 0.800 3.457 -3.542) 5.013 3.843 ( 1.593 11.511 1.002) 11.664 4.719 ( -9.728 0.277 -5.332) 11.097 4.843 ( -4.447 -1.564 3.811) 6.062 5.082 ( 2.834 8.674 -0.412) 9.134 6.708 ( -10.978 -10.855 5.183) 16.285 6.937 ( 0.855 7.442 0.483) 7.506 8.172 ( -1.906 -10.267 -7.884) 13.084 18.099 ( -0.911 -2.267 -0.221) 2.453 18.692 ( 6.989 -2.796 9.455) 12.086 ======================= Grid point 35 (21/140) ======================= q-point: ( 0.52 -0.02 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( -2.865 2.632 7.959) 8.859 1.465 ( -2.614 -0.813 7.147) 7.653 1.894 ( -0.954 -0.433 10.047) 10.101 3.073 ( -10.416 7.137 -12.082) 17.476 3.326 ( -0.933 0.353 0.746) 1.246 3.731 ( -1.939 3.314 -4.847) 6.183 4.121 ( -0.474 13.950 4.709) 14.731 4.565 ( -6.942 -1.452 -0.380) 7.103 4.593 ( -9.105 -0.956 -3.641) 9.852 5.430 ( 4.505 12.004 -1.559) 12.916 6.270 ( -9.830 -8.453 8.102) 15.288 7.125 ( 0.247 7.628 1.148) 7.718 7.934 ( -0.338 -8.982 -10.972) 14.184 18.052 ( 0.487 -1.846 -0.257) 1.927 18.757 ( 7.432 -5.459 12.445) 15.489 ======================= Grid point 39 (22/140) ======================= q-point: ( 0.28 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 0.000 9.166 3.438) 9.790 1.372 ( 0.000 9.988 1.811) 10.151 1.645 ( 0.000 6.888 13.588) 15.234 2.946 ( -0.000 12.196 -10.044) 15.800 3.284 ( 0.000 4.911 8.170) 9.532 3.546 ( -0.000 -0.728 -0.722) 1.025 3.722 ( -0.000 4.845 -9.451) 10.620 4.597 ( -0.000 10.233 -5.396) 11.568 4.748 ( 0.000 13.701 6.973) 15.373 4.840 ( -0.000 -7.887 -0.232) 7.890 6.475 ( 0.000 21.557 6.193) 22.429 6.747 ( 0.000 -0.634 0.097) 0.641 8.602 ( -0.000 -0.367 -13.441) 13.446 18.155 ( -0.000 0.089 -3.922) 3.924 18.634 ( 0.000 -6.270 18.948) 19.959 ======================= Grid point 40 (23/140) ======================= q-point: ( 0.28 -0.03 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( -1.537 6.383 -3.805) 7.588 1.523 ( -0.560 6.108 1.585) 6.336 1.761 ( -0.157 4.860 12.891) 13.777 3.204 ( 4.109 8.763 -5.273) 11.022 3.358 ( -1.248 1.768 1.438) 2.598 3.594 ( 6.948 0.573 1.334) 7.098 3.738 ( 1.618 -3.131 -4.773) 5.933 4.736 ( 2.680 -3.834 1.569) 4.934 4.839 ( 1.474 9.685 -5.410) 11.191 4.970 ( 0.762 6.802 3.209) 7.560 6.769 ( -0.096 5.711 0.875) 5.778 6.816 ( -1.076 9.731 4.166) 10.639 8.495 ( -7.019 -2.972 -7.367) 10.600 18.157 ( -1.202 0.874 -2.673) 3.058 18.540 ( -0.916 -1.873 10.582) 10.785 ======================= Grid point 41 (24/140) ======================= q-point: ( 0.28 -0.03 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( -1.613 3.854 -6.964) 8.121 1.585 ( -1.258 2.135 0.052) 2.478 1.835 ( -1.688 4.708 10.827) 11.926 3.342 ( -0.366 -0.384 0.265) 0.593 3.405 ( 3.047 2.583 -1.776) 4.371 3.701 ( 5.410 -1.804 -3.219) 6.549 3.796 ( 8.864 -1.903 1.291) 9.157 4.758 ( 1.327 0.973 2.612) 3.087 4.996 ( 7.719 -0.934 -0.499) 7.791 5.052 ( -3.403 3.293 -2.509) 5.359 6.820 ( -10.837 6.164 1.229) 12.528 6.916 ( 5.257 0.431 1.407) 5.459 8.244 ( -11.127 -3.573 -2.605) 11.974 18.127 ( -2.669 -0.210 -0.712) 2.771 18.536 ( -1.153 3.308 2.931) 4.568 ======================= Grid point 42 (25/140) ======================= q-point: (-0.72 -0.03 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( -0.656 2.708 -8.319) 8.773 1.574 ( -1.697 0.153 -0.827) 1.894 1.883 ( -2.650 4.584 5.800) 7.854 3.310 ( 2.032 -5.109 2.694) 6.123 3.434 ( 1.952 -2.744 -1.551) 3.708 3.778 ( 4.791 -3.723 -2.108) 6.423 3.957 ( 7.608 4.217 2.058) 8.938 4.769 ( 0.117 -1.319 2.068) 2.456 4.938 ( -6.527 -4.603 -2.520) 8.375 5.214 ( 13.790 1.999 0.679) 13.951 6.584 ( -16.976 -0.222 -0.636) 16.989 7.074 ( 8.766 0.859 0.286) 8.812 7.946 ( -11.723 -3.523 0.690) 12.261 18.057 ( -3.237 -0.535 -0.035) 3.281 18.601 ( -2.339 6.150 -1.676) 6.789 ======================= Grid point 43 (26/140) ======================= q-point: (-0.72 -0.03 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( 0.769 1.850 -6.779) 7.069 1.534 ( -2.354 -0.048 -3.067) 3.866 1.912 ( -3.437 4.381 0.156) 5.571 3.232 ( 5.390 -8.824 5.570) 11.745 3.418 ( 2.700 -3.207 -1.515) 4.458 3.771 ( 1.812 -2.297 -0.074) 2.927 4.228 ( 3.995 9.660 1.028) 10.504 4.655 ( -4.249 -9.272 -2.217) 10.437 4.755 ( 4.031 -5.432 2.478) 7.204 5.547 ( 10.897 3.885 1.023) 11.614 6.233 ( -14.258 -0.958 -2.695) 14.542 7.270 ( 7.475 1.494 -0.299) 7.629 7.673 ( -8.718 -2.311 2.525) 9.366 17.999 ( -2.342 0.624 0.039) 2.424 18.660 ( -4.411 6.157 -3.662) 8.413 ======================= Grid point 49 (27/140) ======================= q-point: ( 0.28 -0.03 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( -10.532 -0.772 7.778) 13.116 1.127 ( -12.803 -0.245 10.521) 16.574 1.531 ( -8.818 4.879 11.077) 14.975 2.789 ( -11.182 8.470 -14.647) 20.281 3.236 ( -4.326 3.644 7.185) 9.145 3.481 ( -12.999 4.675 -3.367) 14.219 3.592 ( -7.373 1.553 -6.333) 9.843 4.463 ( -11.356 -0.787 9.788) 15.012 4.485 ( -1.509 -0.441 -4.272) 4.553 5.083 ( 6.750 9.179 -0.650) 11.412 6.017 ( -20.844 -2.810 5.968) 21.863 6.824 ( 0.843 5.961 0.524) 6.043 8.507 ( -3.256 -5.690 -20.697) 21.711 18.163 ( 2.107 -1.295 -3.574) 4.346 18.760 ( 8.761 -2.977 26.604) 28.167 ======================= Grid point 50 (28/140) ======================= q-point: ( 0.28 -0.03 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( -7.757 7.757 6.883) 12.951 0.993 ( -5.993 5.993 20.191) 21.898 1.493 ( -8.410 8.410 9.083) 14.965 2.798 ( -9.876 9.876 -19.057) 23.627 3.195 ( -9.460 9.460 -4.557) 14.133 3.416 ( -9.332 9.332 14.696) 19.752 3.496 ( -7.141 7.141 -9.878) 14.127 4.344 ( -2.357 2.357 10.509) 11.025 4.473 ( 1.155 -1.155 -3.832) 4.165 5.349 ( -3.286 3.286 -2.031) 5.072 5.676 ( -8.032 8.032 6.753) 13.215 6.925 ( -3.243 3.243 1.148) 4.728 8.378 ( 0.355 -0.355 -25.030) 25.035 18.174 ( 2.825 -2.825 -2.943) 4.961 18.824 ( 7.589 -7.589 30.332) 32.174 ======================= Grid point 52 (29/140) ======================= q-point: ( 0.04 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.275 ( 0.000 14.422 -0.000) 14.422 0.406 ( 0.000 20.250 -0.000) 20.250 0.562 ( 0.000 27.004 -0.000) 27.004 2.473 ( 0.000 6.304 -0.000) 6.304 2.655 ( 0.000 22.773 -0.000) 22.773 2.939 ( 0.000 1.154 -0.000) 1.154 3.294 ( 0.000 5.699 -0.000) 5.699 4.187 ( -0.000 -3.149 0.000) 3.149 4.580 ( -0.000 -1.496 0.000) 1.496 5.196 ( -0.000 -2.698 0.000) 2.698 5.333 ( 0.000 10.647 -0.000) 10.647 6.774 ( -0.000 -0.239 0.000) 0.239 8.845 ( -0.000 -0.500 0.000) 0.500 18.437 ( -0.000 -0.896 0.000) 0.896 18.456 ( -0.000 -2.283 0.000) 2.283 ======================= Grid point 53 (30/140) ======================= q-point: ( 0.04 -0.04 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 5.158 13.263 -0.000) 14.231 0.700 ( -2.623 17.382 -0.000) 17.578 1.203 ( 12.190 15.140 -0.000) 19.437 2.805 ( 15.149 9.299 0.000) 17.775 3.022 ( 4.065 2.667 0.000) 4.862 3.177 ( 1.204 21.910 -0.000) 21.943 3.510 ( 5.097 10.654 -0.000) 11.811 4.148 ( -0.080 2.767 -0.000) 2.768 4.535 ( -0.820 -1.416 0.000) 1.636 5.209 ( 8.525 -5.035 0.000) 9.901 5.594 ( -1.536 16.688 -0.000) 16.759 6.828 ( 4.968 -0.066 0.000) 4.969 8.757 ( -6.160 -1.965 -0.000) 6.466 18.377 ( -1.883 -3.480 0.000) 3.956 18.407 ( -0.700 -1.242 0.000) 1.426 ======================= Grid point 54 (31/140) ======================= q-point: ( 0.04 -0.04 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 4.908 11.299 -0.000) 12.319 0.970 ( 0.057 12.099 -0.000) 12.099 1.561 ( 5.096 5.011 0.000) 7.147 3.187 ( 5.475 4.197 0.000) 6.899 3.249 ( 9.135 2.746 0.000) 9.539 3.488 ( 6.224 12.269 -0.000) 13.757 3.812 ( 4.782 6.329 -0.000) 7.932 4.326 ( 0.754 10.584 -0.000) 10.611 4.556 ( 2.005 4.516 -0.000) 4.941 5.313 ( 12.795 -6.111 0.000) 14.179 5.891 ( -3.883 17.863 -0.000) 18.280 6.948 ( 6.603 0.467 0.000) 6.619 8.530 ( -10.335 -4.614 -0.000) 11.319 18.264 ( -2.656 -3.257 0.000) 4.203 18.373 ( -0.648 -0.524 -0.000) 0.833 ======================= Grid point 55 (32/140) ======================= q-point: ( 0.04 -0.04 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( -0.162 7.764 -0.000) 7.765 1.241 ( 3.379 8.906 -0.000) 9.525 1.655 ( 0.702 0.142 0.000) 0.716 3.310 ( 0.228 0.753 -0.000) 0.787 3.380 ( 5.059 4.403 0.000) 6.707 3.892 ( 0.637 -1.367 0.000) 1.508 3.953 ( 15.976 6.854 0.000) 17.384 4.457 ( -4.981 6.641 -0.000) 8.302 4.770 ( 3.802 7.946 -0.000) 8.809 5.454 ( 13.472 -6.161 0.000) 14.814 6.085 ( -8.707 13.472 -0.000) 16.040 7.095 ( 7.194 0.575 0.000) 7.217 8.189 ( -12.916 -6.056 -0.000) 14.266 18.152 ( -2.894 -2.633 -0.000) 3.912 18.371 ( 0.028 1.022 -0.000) 1.022 ======================= Grid point 56 (33/140) ======================= q-point: ( 0.04 -0.04 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( -1.123 4.953 -0.000) 5.079 1.448 ( 2.160 6.982 -0.000) 7.309 1.635 ( -0.810 -1.268 0.000) 1.505 3.356 ( 1.966 1.704 0.000) 2.602 3.537 ( 3.672 2.549 0.000) 4.470 3.873 ( 0.387 -0.220 0.000) 0.445 4.197 ( 4.690 -7.548 0.000) 8.887 4.516 ( -0.903 10.550 -0.000) 10.588 4.907 ( -0.460 1.700 -0.000) 1.762 5.589 ( 12.081 -5.801 0.000) 13.402 6.074 ( -12.633 7.679 -0.000) 14.784 7.242 ( 6.796 0.135 0.000) 6.797 7.830 ( -12.039 -4.507 -0.000) 12.855 18.047 ( -2.943 -2.172 -0.000) 3.658 18.411 ( 0.449 2.321 -0.000) 2.364 ======================= Grid point 57 (34/140) ======================= q-point: ( 0.04 -0.04 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( -1.989 3.465 -0.000) 3.995 1.593 ( -0.785 -1.085 0.000) 1.339 1.603 ( 1.057 5.416 -0.000) 5.518 3.430 ( 2.731 0.379 0.000) 2.757 3.619 ( 3.247 -0.896 0.000) 3.369 3.911 ( -0.880 3.980 -0.000) 4.076 4.006 ( -3.459 -7.940 0.000) 8.661 4.719 ( 2.095 5.973 -0.000) 6.330 4.844 ( -2.605 -3.225 0.000) 4.146 5.696 ( 8.239 -3.656 0.000) 9.014 5.946 ( -10.349 3.620 -0.000) 10.964 7.358 ( 4.950 -0.072 0.000) 4.950 7.572 ( -7.848 -1.706 -0.000) 8.031 17.959 ( -2.228 -1.249 -0.000) 2.554 18.465 ( -0.098 2.416 -0.000) 2.418 ======================= Grid point 58 (35/140) ======================= q-point: ( 0.04 0.96 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( -2.670 2.670 -0.000) 3.776 1.573 ( 0.117 -0.117 0.000) 0.165 1.674 ( -2.119 2.119 -0.000) 2.997 3.460 ( 2.079 -2.079 0.000) 2.940 3.640 ( 2.905 -2.905 0.000) 4.108 3.877 ( 1.126 -1.126 0.000) 1.592 3.952 ( -4.155 4.155 -0.000) 5.876 4.769 ( 1.181 -1.181 0.000) 1.670 4.800 ( -1.454 1.454 -0.000) 2.057 5.754 ( 1.011 -1.011 0.000) 1.429 5.863 ( -1.951 1.951 -0.000) 2.759 7.442 ( -1.390 1.390 -0.000) 1.965 7.444 ( 0.837 -0.837 0.000) 1.184 17.923 ( -0.512 0.512 -0.000) 0.725 18.489 ( -1.374 1.374 -0.000) 1.943 ======================= Grid point 68 (36/140) ======================= q-point: (-0.20 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( -0.000 -10.289 -16.499) 19.444 0.831 ( -0.000 -16.981 -5.172) 17.751 1.198 ( -0.000 -16.307 -20.870) 26.485 2.461 ( 0.000 -10.803 15.460) 18.860 2.983 ( 0.000 -26.592 18.332) 32.299 3.126 ( -0.000 -2.771 -12.019) 12.334 3.433 ( -0.000 -10.628 -2.243) 10.862 4.353 ( -0.000 1.338 -10.985) 11.066 4.533 ( -0.000 4.142 -1.045) 4.272 5.104 ( 0.000 4.954 1.549) 5.191 5.652 ( -0.000 -18.323 -4.370) 18.837 6.771 ( -0.000 0.521 -0.432) 0.677 8.386 ( 0.000 -15.854 38.788) 41.903 18.266 ( -0.000 6.775 -0.647) 6.806 19.046 ( -0.000 17.995 -42.510) 46.162 ======================= Grid point 69 (37/140) ======================= q-point: (-0.20 -0.05 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( 8.491 -8.491 -9.538) 15.335 0.732 ( 8.939 -8.939 -18.106) 22.082 1.035 ( 12.569 -12.569 -25.254) 30.882 2.412 ( 8.565 -8.565 18.056) 21.742 2.615 ( 16.021 -16.021 16.003) 27.739 3.152 ( 4.211 -4.211 -13.755) 14.988 3.265 ( 6.128 -6.128 -0.747) 8.698 4.412 ( -6.457 6.457 -8.979) 12.806 4.593 ( -5.513 5.513 -6.963) 10.453 5.243 ( 1.977 -1.977 2.093) 3.492 5.374 ( 6.735 -6.735 -3.101) 10.017 6.821 ( 1.927 -1.927 -0.814) 2.844 8.083 ( 19.994 -19.994 51.998) 59.189 18.356 ( -6.168 6.168 -2.860) 9.179 19.324 ( -22.986 22.986 -54.142) 63.152 ======================= Grid point 72 (38/140) ======================= q-point: (-0.20 -0.05 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( 7.595 -0.010 -2.261) 7.924 1.339 ( 9.800 -0.926 -8.451) 12.974 1.701 ( 2.927 1.631 -8.711) 9.334 3.146 ( 8.591 7.323 10.705) 15.557 3.318 ( 0.840 -0.275 -0.790) 1.186 3.732 ( 3.137 10.098 -3.784) 11.231 3.800 ( 2.732 4.629 4.580) 7.062 4.592 ( 8.671 -2.447 -1.817) 9.191 4.662 ( 10.428 0.027 2.665) 10.763 5.182 ( -6.496 13.501 -0.093) 14.983 6.306 ( 17.788 -7.801 -5.688) 20.239 6.948 ( -1.055 8.207 -0.710) 8.305 8.345 ( -1.578 -11.332 10.517) 15.541 18.119 ( -0.064 -1.558 4.152) 4.435 18.574 ( -4.524 -2.608 -16.012) 16.843 ======================= Grid point 73 (39/140) ======================= q-point: (-0.20 -0.05 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( 4.665 -0.137 0.918) 4.756 1.467 ( 6.140 -1.927 -2.987) 7.095 1.747 ( 1.552 -0.676 -9.569) 9.718 3.335 ( 1.265 0.871 -0.075) 1.538 3.402 ( 5.244 4.528 5.414) 8.793 3.807 ( -1.406 2.328 3.977) 4.818 4.039 ( -2.005 11.712 -2.442) 12.131 4.632 ( 6.372 -5.554 -3.775) 9.258 4.868 ( 7.023 0.158 4.621) 8.408 5.329 ( -6.002 13.696 0.159) 14.954 6.372 ( 10.480 -13.795 -3.730) 17.721 7.093 ( -1.177 8.645 -0.543) 8.741 8.050 ( -2.530 -13.456 4.536) 14.424 18.078 ( -0.422 -2.539 2.186) 3.377 18.487 ( -0.385 -1.408 -7.467) 7.609 ======================= Grid point 74 (40/140) ======================= q-point: (-0.20 -0.05 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( 3.347 -0.423 2.234) 4.046 1.515 ( 2.792 -1.636 1.825) 3.715 1.754 ( 2.383 -2.372 -8.028) 8.703 3.393 ( 0.502 2.709 -1.679) 3.226 3.522 ( -0.368 3.194 3.333) 4.630 3.856 ( 1.981 1.009 3.742) 4.353 4.070 ( -6.301 2.406 -2.526) 7.202 4.708 ( 6.440 -0.265 -1.782) 6.687 4.891 ( -1.330 -3.074 1.585) 3.705 5.490 ( -3.224 12.268 0.183) 12.686 6.211 ( 3.953 -15.562 -0.994) 16.087 7.236 ( -0.582 7.629 -0.257) 7.656 7.758 ( -1.574 -11.596 1.074) 11.751 18.007 ( -0.875 -2.967 0.485) 3.131 18.489 ( 2.338 -0.987 -1.697) 3.053 ======================= Grid point 75 (41/140) ======================= q-point: ( 0.80 -0.05 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( 3.066 -1.670 0.679) 3.556 1.526 ( 0.162 0.013 4.151) 4.154 1.752 ( 3.666 -3.715 -2.675) 5.865 3.434 ( -2.904 3.676 -3.581) 5.897 3.547 ( -3.129 3.549 2.508) 5.355 3.830 ( -2.051 -1.409 3.314) 4.145 4.072 ( 4.887 -1.818 -3.133) 6.083 4.756 ( -4.371 -0.374 0.822) 4.464 4.816 ( 2.151 -0.088 -0.781) 2.290 5.678 ( 1.371 7.839 -0.617) 7.982 5.976 ( 0.178 -10.878 0.812) 10.909 7.369 ( 1.239 5.263 0.048) 5.407 7.544 ( -1.288 -7.282 -0.325) 7.403 17.948 ( 0.147 -1.912 -0.063) 1.919 18.516 ( 2.705 -1.786 0.789) 3.336 ======================= Grid point 81 (42/140) ======================= q-point: (-0.44 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( -0.000 -1.907 -4.509) 4.895 1.546 ( -0.000 -4.954 -1.191) 5.095 1.969 ( -0.000 -2.607 -8.250) 8.652 3.071 ( 0.000 -13.611 4.725) 14.408 3.433 ( -0.000 -0.283 -2.838) 2.852 3.507 ( 0.000 0.494 0.721) 0.875 3.617 ( 0.000 0.560 5.770) 5.797 4.699 ( -0.000 6.388 -0.461) 6.405 4.718 ( 0.000 -13.162 7.211) 15.008 5.060 ( -0.000 -7.311 -5.218) 8.982 6.736 ( 0.000 0.540 -0.016) 0.540 6.968 ( -0.000 -14.818 -6.072) 16.014 8.395 ( 0.000 -2.246 10.090) 10.337 18.150 ( -0.000 -1.249 -0.356) 1.299 18.753 ( -0.000 8.808 -10.801) 13.937 ======================= Grid point 82 (43/140) ======================= q-point: (-0.44 -0.06 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( -1.573 -4.669 -7.947) 9.350 1.441 ( 1.851 -6.525 -4.261) 8.010 1.902 ( -0.057 -3.756 -12.756) 13.297 2.824 ( 4.671 -15.242 9.826) 18.727 3.365 ( -2.437 -1.201 -1.876) 3.301 3.581 ( 3.391 -7.747 8.028) 11.660 3.635 ( 8.376 0.430 -3.135) 8.954 4.478 ( 0.403 -10.062 7.510) 12.562 4.800 ( -3.153 -7.395 -4.365) 9.148 4.955 ( 8.687 3.132 0.056) 9.234 6.563 ( -4.836 -19.124 -8.286) 21.395 6.814 ( 6.004 0.747 -0.470) 6.069 8.259 ( -5.425 -5.897 16.170) 18.047 18.126 ( -1.394 0.536 -1.295) 1.977 18.938 ( -2.902 12.150 -16.470) 20.671 ======================= Grid point 83 (44/140) ======================= q-point: (-0.44 -0.06 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 2.355 -7.615 -9.627) 12.499 1.382 ( 2.771 -4.277 -10.642) 11.799 1.841 ( 1.589 -3.444 -15.043) 15.514 2.684 ( 9.035 -12.497 16.187) 22.357 3.304 ( 2.466 -4.832 0.306) 5.433 3.495 ( 6.595 -9.266 7.600) 13.679 3.794 ( 11.273 -5.465 -8.572) 15.179 4.358 ( 1.129 -4.256 8.063) 9.187 4.559 ( -2.934 -5.624 -3.549) 7.268 5.283 ( 11.438 4.259 1.831) 12.342 6.105 ( -2.117 -16.729 -10.034) 19.622 6.979 ( 7.379 0.091 -1.250) 7.485 8.015 ( -4.044 -6.035 20.579) 21.824 18.119 ( -2.663 2.593 -1.896) 4.172 19.078 ( -7.910 12.052 -19.726) 24.432 ======================= Grid point 88 (45/140) ======================= q-point: ( 0.56 -0.06 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( -0.538 -1.073 1.813) 2.174 1.591 ( -1.144 -1.195 0.557) 1.746 1.964 ( -0.612 -1.951 2.782) 3.453 3.327 ( -3.625 0.985 -2.283) 4.395 3.388 ( -1.869 1.166 0.446) 2.248 3.659 ( 0.290 5.305 -1.032) 5.412 3.804 ( 1.768 9.432 -0.320) 9.601 4.797 ( 0.173 2.424 0.690) 2.526 4.952 ( -5.919 4.111 -2.853) 7.751 5.050 ( 1.718 -0.815 1.754) 2.587 6.843 ( -2.638 -6.377 1.214) 7.007 6.940 ( -0.990 0.375 0.740) 1.291 8.194 ( -0.499 -10.377 -2.557) 10.699 18.117 ( -0.619 -2.682 -0.256) 2.764 18.595 ( 2.621 -1.634 3.342) 4.551 ======================= Grid point 89 (46/140) ======================= q-point: ( 0.56 -0.06 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( -0.680 1.017 5.897) 6.023 1.521 ( -2.723 -1.994 3.097) 4.580 1.909 ( -0.573 -1.963 7.038) 7.329 3.261 ( -7.991 4.342 -7.497) 11.786 3.361 ( -2.653 1.245 0.642) 3.000 3.743 ( -0.139 3.057 -2.680) 4.068 4.071 ( 4.446 11.067 0.833) 11.956 4.702 ( -6.218 -4.149 2.595) 7.913 4.781 ( -8.944 -0.757 -3.511) 9.639 5.319 ( 5.906 13.464 -0.960) 14.734 6.453 ( -8.002 -14.424 4.852) 17.194 7.102 ( 1.598 8.749 0.388) 8.902 7.951 ( -1.115 -11.699 -5.863) 13.133 18.052 ( -0.316 -2.506 -0.629) 2.603 18.632 ( 5.221 -3.202 7.929) 10.019 ======================= Grid point 90 (47/140) ======================= q-point: ( 0.56 -0.06 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( -2.396 2.396 7.246) 7.999 1.447 ( 0.367 -0.367 6.099) 6.121 1.882 ( 0.795 -0.795 8.192) 8.268 3.218 ( -7.534 7.534 -10.557) 14.999 3.346 ( -1.714 1.714 0.969) 2.610 3.772 ( -1.031 1.031 -3.360) 3.663 4.375 ( -8.144 8.144 4.854) 12.499 4.423 ( 4.363 -4.363 0.658) 6.205 4.700 ( -6.483 6.483 -5.555) 10.720 5.596 ( -3.602 3.602 -2.194) 5.546 6.147 ( 2.771 -2.771 7.268) 8.257 7.239 ( -3.527 3.527 1.413) 5.184 7.788 ( 5.291 -5.291 -7.710) 10.744 18.022 ( 1.198 -1.198 -0.779) 1.865 18.654 ( 4.916 -4.916 9.464) 11.743 ======================= Grid point 94 (48/140) ======================= q-point: ( 0.32 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( -0.000 6.338 -4.046) 7.519 1.528 ( 0.000 5.891 0.806) 5.945 1.763 ( 0.000 5.621 13.615) 14.729 3.161 ( -0.000 9.550 -5.073) 10.813 3.373 ( 0.000 3.642 3.771) 5.243 3.522 ( -0.000 -1.062 -0.704) 1.274 3.723 ( -0.000 -3.458 -5.342) 6.363 4.691 ( 0.000 -6.774 0.330) 6.782 4.832 ( -0.000 11.056 -4.584) 11.968 4.971 ( 0.000 9.353 3.847) 10.113 6.735 ( -0.000 -0.484 0.011) 0.484 6.861 ( 0.000 17.035 5.131) 17.791 8.565 ( -0.000 -3.193 -7.849) 8.473 18.169 ( -0.000 1.048 -2.691) 2.888 18.549 ( 0.000 -2.139 11.029) 11.235 ======================= Grid point 95 (49/140) ======================= q-point: ( 0.32 -0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( -1.185 3.261 -7.518) 8.280 1.601 ( -0.491 2.095 0.171) 2.159 1.862 ( -1.005 5.291 11.027) 12.272 3.343 ( 2.225 5.130 -1.658) 5.832 3.369 ( -1.432 -1.084 0.629) 1.903 3.588 ( 5.973 -1.329 -0.632) 6.152 3.665 ( 3.798 -3.469 -1.756) 5.436 4.664 ( 6.016 -1.795 0.666) 6.313 4.932 ( 0.103 -0.805 1.978) 2.138 5.118 ( -2.556 6.813 -3.061) 7.894 6.775 ( 4.518 -0.244 -0.104) 4.525 7.044 ( -7.292 8.147 3.181) 11.387 8.420 ( -6.431 -4.508 -3.250) 8.500 18.169 ( -1.526 0.099 -0.765) 1.710 18.554 ( -0.691 3.488 3.342) 4.880 ======================= Grid point 96 (50/140) ======================= q-point: (-0.68 -0.07 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( -0.849 1.666 -8.787) 8.984 1.601 ( -0.996 -0.144 -0.449) 1.102 1.928 ( -1.937 4.433 6.215) 7.876 3.284 ( 0.754 -6.552 2.025) 6.899 3.407 ( 0.877 -1.788 -1.132) 2.290 3.665 ( 6.079 -2.150 -1.339) 6.585 3.788 ( 9.033 2.002 1.329) 9.347 4.769 ( 0.619 -1.852 2.722) 3.350 4.934 ( 10.265 -2.301 -0.238) 10.522 5.091 ( -5.210 -0.759 -2.329) 5.757 6.866 ( -4.633 -0.432 -1.471) 4.880 6.932 ( -1.268 0.104 1.465) 1.940 8.163 ( -9.985 -4.773 0.877) 11.102 18.117 ( -2.812 -0.644 -0.176) 2.890 18.644 ( -1.965 7.651 -1.972) 8.142 ======================= Grid point 97 (51/140) ======================= q-point: (-0.68 -0.07 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( 0.662 0.111 -8.174) 8.201 1.573 ( -1.443 0.093 -2.690) 3.055 1.967 ( -2.236 3.933 0.387) 4.541 3.141 ( 3.908 -11.752 5.212) 13.436 3.378 ( 1.373 -2.625 -1.083) 3.154 3.716 ( 3.836 -2.276 0.580) 4.498 4.071 ( 10.552 6.441 0.498) 12.372 4.670 ( 3.293 -8.358 3.237) 9.548 4.802 ( -8.251 -8.793 -2.891) 12.399 5.299 ( 13.719 5.751 1.109) 14.917 6.528 ( -14.981 -5.168 -3.160) 16.159 7.104 ( 9.074 2.014 0.152) 9.297 7.863 ( -10.153 -4.934 3.616) 11.854 18.051 ( -2.899 0.063 -0.310) 2.916 18.748 ( -4.453 8.729 -4.740) 10.886 ======================= Grid point 98 (52/140) ======================= q-point: (-0.68 -0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( 1.713 -1.713 -5.769) 6.258 1.558 ( -1.706 1.706 -5.639) 6.134 1.987 ( -3.158 3.158 -3.271) 5.536 3.047 ( 9.354 -9.354 7.636) 15.274 3.366 ( 2.045 -2.045 -1.130) 3.105 3.731 ( 2.290 -2.290 1.340) 3.505 4.418 ( -4.596 4.596 0.784) 6.546 4.446 ( 6.908 -6.908 -2.889) 10.188 4.619 ( 7.787 -7.787 3.325) 11.503 5.561 ( 3.769 -3.769 1.553) 5.552 6.259 ( -4.544 4.544 -4.802) 8.022 7.261 ( 3.338 -3.338 -0.969) 4.819 7.665 ( -2.311 2.311 5.405) 6.316 18.021 ( -1.667 1.667 -0.366) 2.385 18.793 ( -7.235 7.235 -5.620) 11.674 ======================= Grid point 104 (53/140) ======================= q-point: ( 0.32 -0.07 -0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( -9.054 2.465 5.680) 10.969 1.143 ( -9.366 2.000 14.648) 17.501 1.626 ( -5.109 4.323 7.744) 10.235 2.975 ( -8.729 9.376 -15.757) 20.307 3.297 ( -1.894 1.721 1.204) 2.828 3.617 ( -9.078 9.803 10.639) 17.079 3.675 ( -9.344 6.469 -11.450) 16.133 4.441 ( -6.893 -1.144 8.854) 11.279 4.495 ( -4.698 1.742 -6.297) 8.047 5.307 ( 5.512 12.382 -0.805) 13.577 5.951 ( -17.617 -3.286 6.504) 19.065 6.958 ( -0.328 6.813 1.026) 6.898 8.367 ( 0.767 -7.939 -16.664) 18.474 18.133 ( 1.375 -1.624 -4.426) 4.911 18.684 ( 6.537 -4.446 22.785) 24.118 ======================= Grid point 107 (54/140) ======================= q-point: ( 0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 0.000 15.217 -0.000) 15.217 0.784 ( 0.000 18.107 -0.000) 18.107 1.029 ( 0.000 20.121 -0.000) 20.121 2.644 ( 0.000 10.857 -0.000) 10.857 2.974 ( 0.000 2.403 -0.000) 2.403 3.166 ( 0.000 25.384 -0.000) 25.384 3.460 ( 0.000 11.026 -0.000) 11.026 4.154 ( 0.000 1.519 -0.000) 1.519 4.544 ( -0.000 -1.792 0.000) 1.792 5.118 ( -0.000 -5.200 0.000) 5.200 5.612 ( 0.000 17.233 -0.000) 17.233 6.767 ( -0.000 -0.437 0.000) 0.437 8.829 ( -0.000 -1.256 0.000) 1.256 18.396 ( -0.000 -3.648 0.000) 3.648 18.414 ( -0.000 -1.335 0.000) 1.335 ======================= Grid point 108 (55/140) ======================= q-point: ( 0.08 -0.08 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 2.359 14.358 -0.000) 14.550 1.026 ( -5.170 15.303 -0.000) 16.153 1.438 ( 7.028 8.881 -0.000) 11.326 3.003 ( 11.567 10.563 0.000) 15.665 3.084 ( 4.553 3.699 0.000) 5.866 3.480 ( -1.909 8.010 -0.000) 8.235 3.727 ( 3.391 9.868 -0.000) 10.434 4.320 ( 0.040 14.363 -0.000) 14.363 4.538 ( 0.250 2.796 -0.000) 2.807 5.088 ( 8.966 -7.088 0.000) 11.430 5.962 ( -2.811 20.474 -0.000) 20.666 6.819 ( 5.725 -0.735 0.000) 5.773 8.714 ( -7.576 -2.583 -0.000) 8.004 18.306 ( -1.583 -3.571 0.000) 3.906 18.385 ( -0.498 -0.807 0.000) 0.949 ======================= Grid point 109 (56/140) ======================= q-point: ( 0.08 -0.08 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( 1.649 12.101 -0.000) 12.213 1.200 ( -3.444 10.911 -0.000) 11.442 1.624 ( 2.473 1.664 0.000) 2.981 3.272 ( 5.792 4.509 0.000) 7.341 3.298 ( 2.053 2.211 -0.000) 3.017 3.667 ( 11.515 6.640 0.000) 13.292 3.867 ( 1.669 -0.617 0.000) 1.779 4.546 ( -4.000 10.283 -0.000) 11.033 4.710 ( 2.271 10.555 -0.000) 10.796 5.179 ( 13.740 -6.895 0.000) 15.373 6.253 ( -7.762 18.268 -0.000) 19.849 6.941 ( 8.062 -0.933 0.000) 8.116 8.445 ( -12.541 -4.136 -0.000) 13.205 18.205 ( -2.451 -2.646 0.000) 3.607 18.375 ( -0.371 0.885 -0.000) 0.959 ======================= Grid point 110 (57/140) ======================= q-point: ( 0.08 -0.08 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( -3.040 7.418 -0.000) 8.017 1.423 ( 0.407 9.602 -0.000) 9.611 1.644 ( -0.061 -1.029 0.000) 1.031 3.331 ( 0.569 1.152 -0.000) 1.285 3.457 ( 4.528 3.271 0.000) 5.586 3.853 ( 1.677 -1.955 0.000) 2.576 4.009 ( 12.481 -0.706 0.000) 12.501 4.594 ( -5.312 6.685 -0.000) 8.538 4.914 ( -0.437 6.139 -0.000) 6.155 5.329 ( 13.941 -5.948 0.000) 15.157 6.336 ( -13.477 11.415 -0.000) 17.661 7.087 ( 8.629 -1.019 0.000) 8.689 8.093 ( -14.236 -3.995 -0.000) 14.786 18.106 ( -3.041 -1.961 -0.000) 3.619 18.408 ( -0.139 2.917 -0.000) 2.920 ======================= Grid point 111 (58/140) ======================= q-point: ( 0.08 -0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( -3.340 5.457 -0.000) 6.398 1.595 ( -0.224 7.902 -0.000) 7.905 1.608 ( -0.705 -1.432 0.000) 1.597 3.377 ( 2.453 -0.087 0.000) 2.455 3.554 ( 3.293 -1.091 0.000) 3.469 3.907 ( 1.640 4.127 -0.000) 4.440 4.032 ( 1.523 -8.959 0.000) 9.088 4.691 ( 0.441 7.096 -0.000) 7.109 4.906 ( -3.829 -1.936 -0.000) 4.291 5.492 ( 12.238 -3.393 0.000) 12.699 6.202 ( -15.186 4.773 -0.000) 15.918 7.233 ( 7.644 -0.472 0.000) 7.659 7.769 ( -11.905 -2.362 -0.000) 12.137 18.012 ( -3.057 -1.341 -0.000) 3.338 18.472 ( -0.648 3.983 -0.000) 4.035 ======================= Grid point 112 (59/140) ======================= q-point: (-0.92 -0.08 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( -3.879 4.498 -0.000) 5.940 1.574 ( -0.231 -0.800 0.000) 0.832 1.714 ( -1.962 5.702 -0.000) 6.030 3.400 ( 3.653 -3.644 0.000) 5.160 3.573 ( 3.666 -3.371 0.000) 4.980 3.875 ( -0.377 -4.989 0.000) 5.004 4.028 ( -2.768 7.494 -0.000) 7.989 4.764 ( -1.184 -4.721 0.000) 4.868 4.808 ( 0.748 2.584 -0.000) 2.690 5.672 ( 7.601 0.978 0.000) 7.663 5.984 ( -10.717 0.790 -0.000) 10.746 7.369 ( 5.329 1.441 0.000) 5.521 7.541 ( -7.238 -1.794 -0.000) 7.457 17.947 ( -1.898 0.031 -0.000) 1.899 18.523 ( -2.033 3.506 -0.000) 4.053 ======================= Grid point 124 (60/140) ======================= q-point: (-0.16 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( -0.000 -16.948 -8.715) 19.058 0.551 ( -0.000 -17.134 -10.964) 20.341 0.907 ( -0.000 -10.463 -37.697) 39.123 2.290 ( 0.000 -6.259 16.334) 17.492 2.476 ( 0.000 -22.412 18.136) 28.831 3.086 ( -0.000 -1.367 -12.333) 12.409 3.215 ( -0.000 -10.794 -4.477) 11.686 4.493 ( -0.000 9.693 -3.134) 10.187 4.684 ( -0.000 15.889 -15.574) 22.249 5.178 ( 0.000 2.566 1.951) 3.223 5.347 ( -0.000 -12.091 -1.522) 12.186 6.779 ( -0.000 0.291 -0.577) 0.646 7.802 ( 0.000 -49.285 56.838) 75.230 18.425 ( -0.000 7.964 -3.474) 8.688 19.657 ( -0.000 50.481 -56.953) 76.105 ======================= Grid point 128 (61/140) ======================= q-point: (-0.16 -0.09 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 5.080 2.207 -3.601) 6.606 1.330 ( 7.199 0.245 -7.566) 10.446 1.724 ( 1.136 0.668 -7.587) 7.700 3.279 ( 6.774 6.168 9.958) 13.531 3.315 ( 0.783 0.239 -0.496) 0.958 3.829 ( -0.118 1.941 5.567) 5.897 4.020 ( 4.652 14.520 -5.893) 16.346 4.504 ( 5.822 -5.688 -4.177) 9.149 4.710 ( 8.455 4.020 6.097) 11.172 5.450 ( -5.602 12.932 0.612) 14.107 6.140 ( 12.419 -8.534 -5.787) 16.142 7.105 ( 0.367 7.290 -0.975) 7.364 8.113 ( -4.165 -11.677 8.036) 14.774 18.087 ( -0.611 -1.675 3.840) 4.233 18.522 ( -2.984 -2.593 -12.915) 13.507 ======================= Grid point 129 (62/140) ======================= q-point: (-0.16 -0.09 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( 2.730 1.136 -2.146) 3.654 1.437 ( 4.622 -0.754 -0.325) 4.694 1.730 ( 0.308 -1.001 -8.260) 8.326 3.366 ( 1.885 2.204 -0.910) 3.039 3.485 ( 3.833 4.003 5.469) 7.786 3.836 ( -0.173 0.522 3.386) 3.430 4.219 ( -7.767 4.687 -1.755) 9.240 4.544 ( 10.026 -1.668 -2.879) 10.564 4.877 ( 2.630 0.484 3.095) 4.090 5.585 ( -5.502 11.811 0.545) 13.041 6.103 ( 6.464 -13.004 -3.011) 14.831 7.248 ( -0.097 6.840 -0.637) 6.871 7.801 ( -3.406 -11.379 3.048) 12.263 18.028 ( -1.263 -2.454 1.596) 3.188 18.464 ( 0.187 -0.798 -5.297) 5.360 ======================= Grid point 130 (63/140) ======================= q-point: (-0.16 -0.09 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( 1.967 -0.195 -2.207) 2.963 1.499 ( 2.496 0.209 4.354) 5.022 1.707 ( 0.813 -2.260 -5.357) 5.871 3.451 ( 0.939 2.963 -2.138) 3.773 3.588 ( -0.454 3.387 3.304) 4.753 3.842 ( 0.900 -2.163 4.494) 5.068 4.067 ( -4.571 -2.010 -3.748) 6.244 4.725 ( 5.566 1.706 -0.619) 5.855 4.840 ( -2.909 -2.214 0.372) 3.674 5.696 ( -3.338 8.352 0.109) 8.995 5.949 ( 3.015 -10.679 -0.357) 11.103 7.361 ( -0.252 4.985 -0.285) 4.999 7.566 ( -1.208 -7.705 0.625) 7.824 17.956 ( -0.987 -2.137 0.322) 2.376 18.475 ( 1.462 -0.426 -1.028) 1.837 ======================= Grid point 131 (64/140) ======================= q-point: ( 0.84 -0.09 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( 1.433 -1.433 -2.721) 3.393 1.532 ( -0.167 0.167 4.306) 4.312 1.688 ( 2.420 -2.420 -1.218) 3.633 3.493 ( -1.891 1.891 -3.439) 4.356 3.614 ( -2.898 2.898 2.734) 4.927 3.799 ( 1.346 -1.346 4.749) 5.116 4.026 ( 1.876 -1.876 -4.311) 5.061 4.768 ( -1.314 1.314 0.098) 1.861 4.800 ( 1.552 -1.552 -0.037) 2.195 5.765 ( -1.005 1.005 -1.254) 1.896 5.851 ( 1.911 -1.911 1.302) 3.000 7.440 ( -0.867 0.867 0.394) 1.289 7.447 ( 1.494 -1.494 -0.475) 2.166 17.923 ( 0.566 -0.566 0.016) 0.800 18.487 ( 1.094 -1.094 0.232) 1.565 ======================= Grid point 137 (65/140) ======================= q-point: (-0.40 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( -0.000 -3.503 -8.403) 9.104 1.416 ( -0.000 -8.410 -2.832) 8.874 1.902 ( -0.000 -4.201 -13.192) 13.845 2.775 ( 0.000 -16.153 8.811) 18.399 3.410 ( -0.000 -1.852 -5.889) 6.173 3.503 ( 0.000 -5.938 5.553) 8.130 3.574 ( 0.000 -1.866 4.258) 4.648 4.476 ( 0.000 -9.674 7.459) 12.215 4.834 ( 0.000 7.069 0.333) 7.077 4.862 ( -0.000 -12.196 -4.970) 13.170 6.615 ( -0.000 -20.586 -8.637) 22.325 6.749 ( -0.000 0.777 -0.137) 0.789 8.314 ( 0.000 -6.478 17.069) 18.257 18.141 ( -0.000 0.705 -1.597) 1.745 18.967 ( -0.000 12.995 -17.045) 21.434 ======================= Grid point 138 (66/140) ======================= q-point: (-0.40 -0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( -2.117 -9.602 -9.211) 13.473 1.310 ( 4.556 -6.751 -8.999) 12.137 1.814 ( 1.048 -5.193 -17.965) 18.729 2.526 ( 6.580 -14.740 14.350) 21.599 3.224 ( 4.108 -18.483 8.274) 20.663 3.410 ( 3.237 -3.641 -1.516) 5.102 3.627 ( 4.976 -2.085 -4.948) 7.320 4.359 ( -0.802 -2.650 7.599) 8.087 4.612 ( -2.234 -7.858 -4.637) 9.393 5.065 ( 9.338 5.946 1.309) 11.147 6.159 ( -2.597 -21.375 -9.157) 23.398 6.835 ( 6.435 1.096 -0.580) 6.553 8.090 ( -3.094 -11.728 23.319) 26.285 18.169 ( -2.128 3.988 -2.982) 5.415 19.210 ( -5.115 15.659 -21.882) 27.390 ======================= Grid point 139 (67/140) ======================= q-point: (-0.40 -0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 6.819 -6.819 -11.248) 14.817 1.290 ( 5.407 -5.407 -11.821) 14.079 1.769 ( 3.746 -3.746 -19.872) 20.565 2.456 ( 10.848 -10.848 18.959) 24.388 3.053 ( 17.181 -17.181 9.058) 25.932 3.419 ( 0.730 -0.730 0.092) 1.036 3.646 ( 8.536 -8.536 -10.881) 16.252 4.319 ( 0.066 -0.066 7.243) 7.243 4.519 ( -1.198 1.198 -3.056) 3.495 5.303 ( 3.373 -3.373 2.951) 5.609 5.834 ( 9.329 -9.329 -10.176) 16.661 6.950 ( 3.398 -3.398 -1.568) 5.055 7.890 ( 6.288 -6.288 26.425) 27.881 18.192 ( -4.681 4.681 -3.534) 7.504 19.324 ( -12.799 12.799 -23.502) 29.664 ======================= Grid point 144 (68/140) ======================= q-point: ( 0.60 -0.10 -0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( -0.065 -0.136 2.133) 2.138 1.559 ( -1.044 -2.074 0.766) 2.445 1.917 ( -0.205 -2.913 2.592) 3.904 3.359 ( -2.295 2.437 -1.437) 3.643 3.417 ( -1.980 1.688 -0.815) 2.727 3.761 ( -1.580 4.441 -0.651) 4.758 3.980 ( 3.717 7.917 -0.369) 8.754 4.785 ( -2.104 -2.002 1.458) 3.250 4.915 ( -4.018 -4.048 -1.231) 5.835 5.226 ( 2.917 13.403 -0.539) 13.728 6.563 ( -2.946 -16.859 1.624) 17.191 7.077 ( 0.759 8.593 0.067) 8.627 7.968 ( -0.499 -12.155 -1.802) 12.298 18.059 ( -0.271 -3.139 -0.340) 3.169 18.560 ( 1.923 -1.875 2.774) 3.861 ======================= Grid point 145 (69/140) ======================= q-point: ( 0.60 -0.10 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( 0.867 2.503 5.691) 6.277 1.473 ( -2.457 -2.777 3.240) 4.924 1.865 ( 0.918 -2.545 5.677) 6.288 3.353 ( -5.511 5.063 -6.560) 9.952 3.395 ( -3.394 2.214 0.240) 4.060 3.784 ( -0.682 1.043 -1.855) 2.235 4.238 ( 8.634 4.452 0.174) 9.716 4.603 ( -9.386 -3.050 3.382) 10.433 4.812 ( -4.350 2.399 -3.725) 6.209 5.568 ( 4.680 11.271 -1.201) 12.263 6.170 ( -3.630 -13.709 4.079) 14.757 7.261 ( 0.737 7.055 0.709) 7.129 7.734 ( 0.634 -9.924 -4.002) 10.719 18.005 ( 0.549 -2.162 -0.814) 2.375 18.571 ( 3.421 -2.871 5.991) 7.473 ======================= Grid point 150 (70/140) ======================= q-point: ( 0.36 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( -0.000 2.919 -7.645) 8.183 1.606 ( 0.000 2.163 0.214) 2.174 1.872 ( 0.000 5.488 11.009) 12.301 3.317 ( -0.000 6.362 -1.257) 6.485 3.396 ( 0.000 -2.074 0.713) 2.193 3.514 ( 0.000 0.326 0.040) 0.329 3.631 ( -0.000 -5.142 -2.910) 5.908 4.597 ( 0.000 -2.280 0.281) 2.297 4.935 ( 0.000 -0.679 2.349) 2.445 5.144 ( -0.000 7.572 -3.011) 8.149 6.728 ( -0.000 -0.200 -0.006) 0.200 7.117 ( 0.000 8.600 3.240) 9.190 8.485 ( -0.000 -4.878 -3.496) 6.001 18.184 ( -0.000 0.220 -0.781) 0.811 18.561 ( 0.000 3.539 3.492) 4.972 ======================= Grid point 151 (71/140) ======================= q-point: (-0.64 -0.11 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( -0.669 1.086 -8.440) 8.536 1.613 ( -0.299 -0.746 -0.290) 0.854 1.958 ( -1.138 4.284 6.081) 7.525 3.275 ( 0.336 -8.992 1.380) 9.103 3.403 ( -0.585 0.723 -0.920) 1.308 3.564 ( 3.714 -0.350 0.027) 3.730 3.625 ( 7.007 -0.321 0.290) 7.020 4.682 ( 6.633 3.403 -0.094) 7.456 4.834 ( 0.467 -8.645 4.097) 9.578 5.186 ( -3.656 -0.394 -3.937) 5.387 6.775 ( 4.566 0.267 -0.081) 4.574 7.110 ( -7.507 -1.457 0.361) 7.656 8.321 ( -5.732 -5.689 1.002) 8.138 18.162 ( -1.640 -0.638 -0.304) 1.786 18.675 ( -1.131 8.698 -2.153) 9.031 ======================= Grid point 152 (72/140) ======================= q-point: (-0.64 -0.11 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( -0.193 -0.742 -8.445) 8.479 1.587 ( 0.010 -1.061 -2.166) 2.411 2.003 ( -1.424 3.164 0.764) 3.553 3.075 ( 2.916 -14.143 4.205) 15.041 3.367 ( -0.384 -1.663 -0.966) 1.961 3.631 ( 4.424 -1.694 1.510) 4.972 3.851 ( 11.387 3.632 -0.014) 11.952 4.622 ( 1.536 -11.453 4.456) 12.385 4.928 ( -0.480 -3.139 -4.971) 5.899 5.061 ( 6.277 1.265 2.052) 6.724 6.790 ( -10.650 -7.847 -3.782) 13.758 6.936 ( 7.024 0.981 0.699) 7.127 8.053 ( -8.796 -6.647 4.850) 12.044 18.107 ( -2.710 -0.193 -0.746) 2.817 18.829 ( -3.700 11.105 -5.560) 12.958 ======================= Grid point 153 (73/140) ======================= q-point: (-0.64 -0.11 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( 1.724 -2.587 -6.954) 7.618 1.579 ( -0.206 0.191 -5.369) 5.376 2.033 ( -1.522 2.693 -4.761) 5.677 2.882 ( 7.298 -13.809 8.352) 17.712 3.341 ( 0.383 -0.987 -0.920) 1.403 3.666 ( 4.507 -3.604 2.349) 6.231 4.178 ( 13.841 3.406 -1.861) 14.375 4.476 ( 6.236 -10.437 4.344) 12.911 4.615 ( -8.977 -9.168 -1.367) 12.904 5.401 ( 11.510 3.726 1.378) 12.176 6.401 ( -8.885 -7.032 -5.828) 12.742 7.140 ( 8.291 1.133 -0.464) 8.381 7.761 ( -6.683 -5.078 7.505) 11.259 18.063 ( -2.561 1.258 -0.997) 3.022 18.937 ( -7.361 10.422 -7.219) 14.660 ======================= Grid point 160 (74/140) ======================= q-point: ( 0.36 -0.11 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( -5.263 5.263 5.600) 9.314 1.209 ( -4.802 4.802 12.127) 13.899 1.692 ( -2.390 2.390 6.818) 7.610 3.139 ( -7.528 7.528 -13.700) 17.350 3.308 ( -0.078 0.078 0.433) 0.447 3.790 ( -4.415 4.415 -8.488) 10.538 3.849 ( -11.887 11.887 9.627) 19.372 4.436 ( -1.113 1.113 5.999) 6.202 4.566 ( -5.701 5.701 -6.610) 10.426 5.489 ( -3.721 3.721 -1.830) 5.571 5.947 ( -5.001 5.001 7.625) 10.400 7.065 ( -3.834 3.834 1.260) 5.566 8.220 ( 6.720 -6.720 -12.216) 15.477 18.104 ( 1.180 -1.180 -4.662) 4.952 18.596 ( 4.374 -4.374 18.063) 19.093 ======================= Grid point 163 (75/140) ======================= q-point: ( 0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 0.000 15.481 -0.000) 15.481 1.107 ( 0.000 14.733 -0.000) 14.733 1.340 ( 0.000 11.792 -0.000) 11.792 2.881 ( 0.000 12.809 -0.000) 12.809 3.034 ( 0.000 3.742 -0.000) 3.742 3.504 ( 0.000 7.851 -0.000) 7.851 3.692 ( 0.000 11.055 -0.000) 11.055 4.320 ( 0.000 15.414 -0.000) 15.414 4.537 ( 0.000 2.163 -0.000) 2.163 4.996 ( -0.000 -7.228 0.000) 7.228 5.991 ( 0.000 21.079 -0.000) 21.079 6.757 ( -0.000 -0.558 0.000) 0.558 8.793 ( -0.000 -2.407 0.000) 2.407 18.322 ( -0.000 -3.705 0.000) 3.705 18.390 ( -0.000 -0.915 0.000) 0.915 ======================= Grid point 164 (76/140) ======================= q-point: ( 0.12 -0.12 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( 0.553 14.244 -0.000) 14.255 1.288 ( -5.002 11.288 -0.000) 12.347 1.560 ( 3.863 3.911 -0.000) 5.497 3.167 ( 4.442 4.724 -0.000) 6.484 3.201 ( 6.417 9.132 -0.000) 11.161 3.552 ( 1.142 1.390 -0.000) 1.799 3.836 ( 1.250 0.831 0.000) 1.501 4.613 ( -2.806 12.818 -0.000) 13.121 4.680 ( 0.858 11.584 -0.000) 11.615 4.945 ( 9.489 -6.913 0.000) 11.740 6.374 ( -4.349 20.867 -0.000) 21.315 6.802 ( 5.489 -0.880 0.000) 5.559 8.652 ( -7.862 -3.768 -0.000) 8.718 18.244 ( -1.414 -2.725 0.000) 3.070 18.382 ( -0.317 0.718 -0.000) 0.785 ======================= Grid point 165 (77/140) ======================= q-point: ( 0.12 -0.12 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( -4.019 7.959 -0.000) 8.916 1.427 ( -0.602 11.679 -0.000) 11.694 1.636 ( 0.994 -0.242 0.000) 1.023 3.332 ( -0.501 1.220 -0.000) 1.319 3.360 ( 5.276 4.270 0.000) 6.787 3.760 ( 11.933 2.734 0.000) 12.242 3.816 ( 1.853 -3.759 0.000) 4.191 4.688 ( -3.743 3.987 -0.000) 5.468 4.926 ( -0.723 10.406 -0.000) 10.431 5.066 ( 12.187 -4.375 0.000) 12.948 6.580 ( -10.971 14.613 -0.000) 18.273 6.919 ( 8.127 -1.122 0.000) 8.205 8.363 ( -12.649 -4.395 -0.000) 13.390 18.162 ( -2.517 -1.761 -0.000) 3.071 18.414 ( -0.369 3.236 -0.000) 3.257 ======================= Grid point 166 (78/140) ======================= q-point: ( 0.12 -0.12 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( -3.524 5.830 -0.000) 6.812 1.611 ( -1.354 9.427 -0.000) 9.524 1.619 ( -0.367 -1.475 0.000) 1.520 3.342 ( 1.027 -0.522 0.000) 1.152 3.490 ( 3.240 -0.331 0.000) 3.257 3.846 ( 4.353 1.936 0.000) 4.764 3.939 ( 7.596 -5.993 0.000) 9.675 4.707 ( -1.764 4.569 -0.000) 4.898 4.992 ( -4.780 1.451 -0.000) 4.995 5.234 ( 13.549 -3.551 0.000) 14.007 6.515 ( -16.112 6.564 -0.000) 17.398 7.069 ( 8.786 -0.587 0.000) 8.806 8.021 ( -13.344 -3.650 -0.000) 13.834 18.075 ( -3.254 -1.248 -0.000) 3.485 18.488 ( -0.926 5.288 -0.000) 5.368 ======================= Grid point 167 (79/140) ======================= q-point: (-0.88 -0.12 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( -3.686 4.819 -0.000) 6.067 1.581 ( -0.385 -1.355 0.000) 1.409 1.751 ( -1.865 7.907 -0.000) 8.124 3.332 ( 3.095 -5.033 0.000) 5.908 3.505 ( 3.180 -3.425 0.000) 4.674 3.870 ( 1.410 -6.869 0.000) 7.013 4.032 ( 2.712 8.240 -0.000) 8.674 4.777 ( 1.966 1.190 0.000) 2.298 4.829 ( -5.455 -5.923 0.000) 8.052 5.473 ( 12.310 1.635 0.000) 12.418 6.256 ( -16.236 0.965 -0.000) 16.264 7.238 ( 7.860 1.168 0.000) 7.946 7.719 ( -10.579 -3.038 -0.000) 11.007 17.995 ( -2.916 -0.355 -0.000) 2.938 18.567 ( -2.453 5.690 -0.000) 6.197 ======================= Grid point 170 (80/140) ======================= q-point: ( 0.12 0.88 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( -4.233 4.233 -0.000) 5.987 1.562 ( 0.509 -0.509 0.000) 0.720 1.819 ( -4.814 4.814 -0.000) 6.808 3.297 ( 6.247 -6.247 0.000) 8.835 3.501 ( 3.696 -3.696 0.000) 5.227 3.810 ( 2.032 -2.032 0.000) 2.874 4.177 ( -6.534 6.534 -0.000) 9.240 4.673 ( 3.740 -3.740 0.000) 5.290 4.809 ( 2.401 -2.401 0.000) 3.395 5.678 ( 2.753 -2.753 0.000) 3.893 6.037 ( -6.768 6.768 -0.000) 9.571 7.381 ( 2.296 -2.296 0.000) 3.247 7.531 ( -2.712 2.712 -0.000) 3.836 17.961 ( -1.354 1.354 -0.000) 1.915 18.601 ( -4.426 4.426 -0.000) 6.260 ======================= Grid point 181 (81/140) ======================= q-point: (-0.13 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.271 ( -0.000 -0.000 -15.365) 15.365 0.271 ( -0.000 -0.000 -15.365) 15.365 0.814 ( -0.000 -0.000 -44.445) 44.445 2.227 ( 0.000 0.000 16.577) 16.577 2.227 ( 0.000 0.000 16.577) 16.577 3.072 ( -0.000 -0.000 -12.384) 12.384 3.072 ( -0.000 -0.000 -12.384) 12.384 4.586 ( 0.000 0.000 1.019) 1.019 5.185 ( 0.000 0.000 7.517) 7.517 5.203 ( 0.000 0.000 2.091) 2.091 5.203 ( 0.000 0.000 2.091) 2.091 6.782 ( -0.000 -0.000 -0.632) 0.632 6.782 ( -0.000 -0.000 -0.632) 0.632 18.512 ( -0.000 -0.000 -3.460) 3.460 20.600 ( 0.000 0.000 3.149) 3.149 ======================= Grid point 185 (82/140) ======================= q-point: (-0.13 -0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 2.855 2.855 -4.743) 6.229 1.359 ( 2.880 2.880 -3.565) 5.413 1.729 ( -0.009 -0.009 -7.624) 7.624 3.331 ( 1.436 1.436 -0.691) 2.145 3.391 ( 5.357 5.357 8.012) 11.026 3.845 ( -0.192 -0.192 4.155) 4.164 4.287 ( 9.952 9.952 -4.451) 14.761 4.391 ( -3.572 -3.572 -2.542) 5.655 4.800 ( 4.727 4.727 4.928) 8.306 5.632 ( 3.448 3.448 1.557) 5.119 6.025 ( -1.057 -1.057 -5.692) 5.885 7.216 ( 3.723 3.723 -1.032) 5.366 7.913 ( -8.212 -8.212 5.531) 12.863 18.056 ( -1.523 -1.523 2.902) 3.614 18.479 ( -1.590 -1.590 -9.210) 9.481 ======================= Grid point 186 (83/140) ======================= q-point: (-0.13 -0.12 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 1.248 1.248 -4.241) 4.594 1.449 ( 1.976 1.976 3.391) 4.394 1.711 ( -0.829 -0.829 -7.024) 7.121 3.414 ( 2.482 2.482 -1.370) 3.768 3.557 ( 3.122 3.122 4.541) 6.334 3.834 ( -0.268 -0.268 3.422) 3.442 4.187 ( -5.951 -5.951 -2.281) 8.720 4.604 ( 6.114 6.114 -1.437) 8.765 4.876 ( -0.766 -0.766 1.343) 1.726 5.751 ( 2.560 2.560 1.356) 3.866 5.910 ( -3.830 -3.830 -2.526) 5.976 7.346 ( 2.759 2.759 -0.661) 3.958 7.627 ( -5.932 -5.932 1.822) 8.584 17.985 ( -1.901 -1.901 0.917) 2.840 18.458 ( 0.227 0.227 -3.087) 3.103 ======================= Grid point 187 (84/140) ======================= q-point: (-0.13 -0.12 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( 0.331 0.331 -4.024) 4.051 1.519 ( 1.358 1.358 4.841) 5.207 1.673 ( -0.864 -0.864 -2.473) 2.759 3.497 ( 1.404 1.404 -2.759) 3.400 3.638 ( 1.007 1.007 2.958) 3.284 3.797 ( -1.553 -1.553 5.200) 5.644 4.024 ( -1.619 -1.619 -4.630) 5.166 4.763 ( 2.002 2.002 -0.109) 2.833 4.800 ( -1.881 -1.881 -0.023) 2.660 5.792 ( -1.689 -1.689 -1.281) 2.710 5.823 ( 0.975 0.975 1.280) 1.881 7.422 ( 1.021 1.021 -0.405) 1.500 7.468 ( -2.048 -2.048 0.483) 2.936 17.926 ( -0.876 -0.876 0.155) 1.248 18.473 ( 0.311 0.311 -0.378) 0.580 ======================= Grid point 194 (85/140) ======================= q-point: (-0.37 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( -0.000 -6.137 -11.371) 12.921 1.217 ( -0.000 -11.802 -5.464) 13.005 1.803 ( -0.000 -5.878 -19.274) 20.151 2.456 ( 0.000 -15.952 12.972) 20.560 3.182 ( 0.000 -23.701 12.845) 26.958 3.369 ( -0.000 -2.211 -8.402) 8.688 3.587 ( -0.000 -0.146 -1.362) 1.370 4.371 ( 0.000 -1.969 7.311) 7.572 4.636 ( -0.000 -8.543 -5.050) 9.924 4.965 ( 0.000 6.089 1.382) 6.243 6.187 ( -0.000 -22.514 -8.968) 24.235 6.765 ( -0.000 0.846 -0.352) 0.916 8.122 ( 0.000 -13.668 24.354) 27.928 18.191 ( -0.000 4.714 -3.408) 5.817 19.263 ( -0.000 17.342 -22.599) 28.486 ======================= Grid point 195 (86/140) ======================= q-point: (-0.37 -0.13 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( 0.094 -12.301 -11.321) 16.718 1.162 ( 7.594 -8.981 -10.670) 15.880 1.706 ( 2.374 -5.449 -25.444) 26.128 2.262 ( 8.414 -11.853 18.151) 23.254 2.759 ( 10.997 -25.874 13.883) 31.355 3.379 ( 3.865 -0.903 -6.464) 7.586 3.530 ( 2.304 -7.553 -7.915) 11.180 4.341 ( -1.769 0.958 5.580) 5.932 4.571 ( -3.104 3.484 -2.459) 5.275 5.165 ( 8.364 3.915 2.283) 9.513 5.752 ( 0.589 -19.455 -7.521) 20.866 6.851 ( 5.832 0.420 -0.938) 5.922 7.789 ( 3.582 -18.908 28.680) 34.538 18.284 ( -4.108 7.555 -4.716) 9.808 19.556 ( -9.856 19.776 -24.859) 33.260 ======================= Grid point 201 (87/140) ======================= q-point: ( 0.63 -0.13 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( 0.595 1.404 2.082) 2.581 1.513 ( -1.223 -2.548 0.988) 2.994 1.850 ( 0.446 -3.856 2.107) 4.417 3.422 ( -1.956 3.788 -0.289) 4.273 3.456 ( -1.647 2.383 -1.918) 3.473 3.814 ( -2.052 0.788 -0.511) 2.257 4.092 ( 5.242 3.094 -0.231) 6.092 4.746 ( -4.640 -1.477 2.184) 5.337 4.857 ( -0.325 -1.823 -1.970) 2.704 5.485 ( 2.665 12.306 -0.433) 12.599 6.232 ( -1.927 -16.148 1.214) 16.308 7.240 ( 0.850 7.655 0.130) 7.703 7.737 ( -0.353 -11.004 -1.121) 11.066 17.999 ( 0.136 -2.869 -0.348) 2.893 18.525 ( 1.232 -1.680 2.067) 2.935 ======================= Grid point 202 (88/140) ======================= q-point: ( 0.63 -0.13 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( -1.014 1.014 6.263) 6.425 1.422 ( 0.480 -0.480 0.488) 0.837 1.812 ( 2.668 -2.668 3.676) 5.267 3.444 ( -2.983 2.983 1.912) 4.632 3.453 ( -4.465 4.465 -6.606) 9.138 3.791 ( 0.033 -0.033 -0.957) 0.958 4.211 ( 5.547 -5.547 0.133) 7.846 4.635 ( -5.016 5.016 1.803) 7.320 4.847 ( -0.728 0.728 -1.740) 2.021 5.721 ( -2.638 2.638 -1.896) 4.185 5.965 ( 5.199 -5.199 3.331) 8.072 7.361 ( -2.561 2.561 0.911) 3.735 7.586 ( 4.564 -4.564 -2.484) 6.916 17.969 ( 1.430 -1.430 -0.673) 2.131 18.523 ( 1.963 -1.963 3.738) 4.657 ======================= Grid point 207 (89/140) ======================= q-point: (-0.61 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( -0.000 0.956 -8.219) 8.275 1.616 ( -0.000 -1.084 -0.220) 1.106 1.970 ( 0.000 4.247 5.933) 7.296 3.270 ( 0.000 -10.431 0.888) 10.469 3.418 ( -0.000 3.818 -0.352) 3.834 3.528 ( 0.000 0.412 0.780) 0.882 3.545 ( -0.000 -2.883 -0.560) 2.937 4.610 ( -0.000 3.288 -0.267) 3.299 4.834 ( 0.000 -9.105 4.568) 10.187 5.223 ( -0.000 -0.064 -4.273) 4.274 6.728 ( 0.000 0.184 0.006) 0.185 7.185 ( 0.000 -1.715 0.383) 1.757 8.378 ( 0.000 -6.025 1.046) 6.115 18.178 ( -0.000 -0.620 -0.356) 0.715 18.686 ( -0.000 9.076 -2.213) 9.342 ======================= Grid point 208 (90/140) ======================= q-point: (-0.61 -0.14 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( -0.774 -0.655 -8.281) 8.343 1.577 ( 0.839 -2.739 -1.468) 3.218 2.025 ( -0.855 2.509 0.757) 2.756 3.025 ( 2.131 -15.855 3.206) 16.316 3.398 ( -2.883 -0.424 -1.063) 3.102 3.560 ( 2.512 -1.222 2.638) 3.843 3.643 ( 9.422 1.745 -0.485) 9.594 4.605 ( 0.372 -13.221 5.021) 14.147 4.786 ( 7.718 5.945 -0.816) 9.776 5.101 ( -3.627 -7.926 -2.686) 9.121 6.785 ( 4.681 0.662 -0.275) 4.735 6.991 ( -6.203 -10.402 -2.894) 12.452 8.192 ( -5.092 -7.679 5.833) 10.905 18.151 ( -1.658 -0.200 -1.106) 2.003 18.888 ( -2.124 12.827 -6.077) 14.352 ======================= Grid point 209 (91/140) ======================= q-point: (-0.61 -0.14 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( 0.431 -3.810 -7.557) 8.474 1.565 ( 1.621 -1.316 -4.779) 5.215 2.051 ( -0.454 1.780 -4.432) 4.797 2.762 ( 5.133 -17.138 7.290) 19.318 3.351 ( -1.324 -0.082 -1.195) 1.785 3.562 ( 5.572 -6.372 3.445) 9.139 3.911 ( 13.064 2.110 -2.062) 13.393 4.387 ( 2.872 -11.120 5.133) 12.580 4.769 ( -6.610 -10.619 -2.291) 12.716 5.153 ( 12.815 5.875 1.301) 14.158 6.572 ( -8.008 -13.835 -6.315) 17.187 6.966 ( 8.826 1.848 0.208) 9.020 7.898 ( -6.809 -9.145 9.246) 14.679 18.117 ( -2.775 1.359 -1.682) 3.518 19.072 ( -6.205 13.538 -8.410) 17.103 ======================= Grid point 210 (92/140) ======================= q-point: (-0.61 -0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( 3.413 -3.413 -7.867) 9.230 1.570 ( 1.236 -1.236 -5.911) 6.164 2.070 ( -1.025 1.025 -8.437) 8.561 2.625 ( 11.926 -11.926 11.169) 20.229 3.338 ( -0.446 0.446 -1.264) 1.412 3.550 ( 8.426 -8.426 3.549) 12.433 4.134 ( 8.708 -8.708 -4.664) 13.169 4.301 ( 6.431 -6.431 5.034) 10.396 4.522 ( -0.598 0.598 0.991) 1.303 5.405 ( 4.061 -4.061 1.886) 6.045 6.290 ( 3.389 -3.389 -7.861) 9.207 7.121 ( 3.756 -3.756 -1.178) 5.441 7.689 ( 1.588 -1.588 11.550) 11.766 18.102 ( -2.747 2.747 -1.846) 4.300 19.148 ( -10.861 10.861 -9.176) 17.892 ======================= Grid point 220 (93/140) ======================= q-point: ( 0.15 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 0.000 14.985 -0.000) 14.985 1.356 ( 0.000 10.562 -0.000) 10.562 1.504 ( 0.000 5.400 -0.000) 5.400 3.119 ( 0.000 4.932 -0.000) 4.932 3.127 ( 0.000 11.881 -0.000) 11.881 3.551 ( -0.000 -0.630 0.000) 0.630 3.824 ( 0.000 1.517 -0.000) 1.517 4.646 ( 0.000 15.100 -0.000) 15.100 4.672 ( 0.000 11.796 -0.000) 11.796 4.842 ( -0.000 -8.219 0.000) 8.219 6.417 ( 0.000 21.754 -0.000) 21.754 6.746 ( -0.000 -0.574 0.000) 0.574 8.732 ( -0.000 -3.894 0.000) 3.894 18.258 ( -0.000 -2.767 0.000) 2.767 18.386 ( 0.000 0.647 -0.000) 0.647 ======================= Grid point 221 (94/140) ======================= q-point: ( 0.15 -0.15 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( -0.644 13.027 -0.000) 13.043 1.466 ( -3.909 6.918 -0.000) 7.946 1.605 ( 2.050 1.096 0.000) 2.325 3.265 ( 3.955 5.147 -0.000) 6.491 3.336 ( 0.513 4.144 -0.000) 4.176 3.578 ( 5.851 1.551 0.000) 6.053 3.787 ( 1.020 -4.792 0.000) 4.899 4.718 ( 1.180 -2.780 0.000) 3.020 4.892 ( 4.518 2.371 0.000) 5.103 4.940 ( -0.579 13.315 -0.000) 13.327 6.750 ( -6.096 16.868 -0.000) 17.936 6.786 ( 5.022 -0.715 0.000) 5.073 8.565 ( -7.475 -5.106 -0.000) 9.053 18.201 ( -1.428 -1.627 0.000) 2.165 18.421 ( -0.279 3.380 -0.000) 3.391 ======================= Grid point 222 (95/140) ======================= q-point: ( 0.15 -0.15 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( -2.949 4.755 -0.000) 5.595 1.622 ( 0.102 -1.019 0.000) 1.024 1.644 ( -1.818 10.319 -0.000) 10.478 3.338 ( -0.641 -1.001 0.000) 1.189 3.424 ( 3.501 1.732 0.000) 3.906 3.754 ( 4.516 -1.630 0.000) 4.801 3.762 ( 9.572 -2.563 0.000) 9.910 4.731 ( 0.536 1.515 -0.000) 1.607 4.995 ( 9.428 -3.536 0.000) 10.069 5.084 ( -4.381 5.156 -0.000) 6.766 6.807 ( -13.137 8.185 -0.000) 15.478 6.902 ( 7.861 -0.499 0.000) 7.876 8.270 ( -11.518 -5.156 -0.000) 12.620 18.135 ( -2.730 -1.047 -0.000) 2.924 18.506 ( -0.878 6.289 -0.000) 6.350 ======================= Grid point 223 (96/140) ======================= q-point: (-0.85 -0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( -2.343 3.560 -0.000) 4.262 1.590 ( -0.618 -1.284 0.000) 1.425 1.788 ( -1.955 8.600 -0.000) 8.820 3.285 ( 1.671 -6.074 0.000) 6.300 3.451 ( 2.257 -3.096 0.000) 3.832 3.807 ( 5.060 -6.388 0.000) 8.149 3.929 ( 7.259 6.089 0.000) 9.475 4.747 ( 0.892 -1.484 0.000) 1.732 4.965 ( -7.847 -4.230 -0.000) 8.915 5.207 ( 14.298 1.461 0.000) 14.372 6.588 ( -16.930 0.947 -0.000) 16.957 7.071 ( 8.931 0.861 0.000) 8.972 7.941 ( -11.659 -4.757 -0.000) 12.592 18.057 ( -3.304 -0.546 -0.000) 3.349 18.616 ( -2.499 7.788 -0.000) 8.179 ======================= Grid point 226 (97/140) ======================= q-point: (-0.85 -0.15 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 0.022 -0.385 0.000) 0.385 1.565 ( -2.698 2.574 -0.000) 3.729 1.898 ( -3.176 6.844 -0.000) 7.545 3.179 ( 5.424 -9.957 0.000) 11.339 3.435 ( 2.947 -3.429 0.000) 4.522 3.774 ( 2.172 -3.237 0.000) 3.898 4.216 ( 3.728 10.228 -0.000) 10.887 4.676 ( -5.025 -9.555 0.000) 10.795 4.731 ( 4.933 -5.513 0.000) 7.398 5.537 ( 10.791 3.581 0.000) 11.370 6.258 ( -14.451 0.111 -0.000) 14.452 7.273 ( 7.726 1.828 0.000) 7.939 7.650 ( -8.308 -3.570 -0.000) 9.043 17.999 ( -2.482 0.764 -0.000) 2.597 18.694 ( -4.966 7.158 -0.000) 8.712 ======================= Grid point 252 (98/140) ======================= q-point: (-0.33 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( -0.000 -14.156 -8.912) 16.728 1.040 ( -0.000 -11.503 -11.842) 16.510 1.682 ( -0.000 -5.999 -27.898) 28.536 2.169 ( 0.000 -12.876 16.611) 21.017 2.651 ( 0.000 -28.808 16.565) 33.231 3.328 ( -0.000 -1.818 -10.042) 10.205 3.517 ( -0.000 -6.985 -5.668) 8.995 4.364 ( 0.000 1.961 4.722) 5.113 4.607 ( -0.000 5.378 -2.113) 5.778 5.068 ( 0.000 4.336 2.298) 4.907 5.754 ( -0.000 -21.302 -6.339) 22.225 6.781 ( -0.000 0.717 -0.598) 0.934 7.755 ( 0.000 -24.350 28.615) 37.573 18.328 ( -0.000 8.999 -5.069) 10.329 19.662 ( -0.000 23.989 -24.536) 34.315 ======================= Grid point 253 (99/140) ======================= q-point: (-0.33 -0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 6.775 -6.775 -13.943) 16.917 0.948 ( 12.366 -12.366 -10.675) 20.489 1.619 ( 3.085 -3.085 -32.713) 33.002 2.068 ( 8.074 -8.074 19.904) 22.947 2.303 ( 17.989 -17.989 16.486) 30.316 3.359 ( 2.591 -2.591 -7.204) 8.082 3.382 ( 4.661 -4.661 -11.366) 13.139 4.402 ( -4.557 4.557 4.084) 7.630 4.698 ( -7.916 7.916 0.008) 11.194 5.195 ( 1.991 -1.991 3.091) 4.181 5.444 ( 9.941 -9.941 -3.989) 14.613 6.839 ( 2.111 -2.111 -1.113) 3.186 7.391 ( 19.059 -19.059 25.781) 37.299 18.435 ( -6.768 6.768 -5.372) 10.976 19.963 ( -19.815 19.815 -19.904) 34.372 ======================= Grid point 259 (100/140) ======================= q-point: ( 0.67 -0.17 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( 0.985 2.642 1.210) 3.068 1.465 ( -1.535 -2.168 1.337) 2.974 1.770 ( 1.364 -4.199 1.256) 4.590 3.497 ( -2.197 3.524 2.578) 4.888 3.513 ( -1.095 3.411 -4.447) 5.711 3.796 ( -0.620 -2.227 -0.184) 2.320 4.103 ( 3.917 -1.436 0.041) 4.172 4.740 ( -4.751 0.760 0.924) 4.900 4.830 ( 2.316 -1.259 -0.716) 2.731 5.690 ( 2.381 8.275 -0.564) 8.630 5.960 ( -1.412 -11.028 0.881) 11.153 7.367 ( 0.731 5.108 0.252) 5.166 7.553 ( -0.032 -7.444 -0.690) 7.476 17.950 ( 0.496 -1.987 -0.260) 2.064 18.496 ( 0.695 -1.146 1.272) 1.848 ======================= Grid point 265 (101/140) ======================= q-point: (-0.57 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( -0.000 -0.057 -8.406) 8.406 1.566 ( -0.000 -3.928 -0.882) 4.026 2.034 ( 0.000 2.277 0.623) 2.361 3.001 ( 0.000 -16.473 2.824) 16.713 3.472 ( -0.000 1.771 -1.452) 2.291 3.504 ( -0.000 -0.562 -0.352) 0.664 3.536 ( 0.000 -1.125 3.141) 3.336 4.602 ( 0.000 -13.695 5.192) 14.646 4.706 ( -0.000 6.018 -0.322) 6.027 5.139 ( -0.000 -8.252 -3.368) 8.913 6.736 ( 0.000 0.595 -0.011) 0.595 7.054 ( -0.000 -11.430 -3.199) 11.869 8.243 ( 0.000 -8.024 6.210) 10.147 18.168 ( -0.000 -0.164 -1.246) 1.257 18.909 ( -0.000 13.463 -6.253) 14.844 ======================= Grid point 266 (102/140) ======================= q-point: (-0.57 -0.18 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( -1.399 -4.439 -6.893) 8.318 1.520 ( 2.792 -2.858 -4.739) 6.199 2.057 ( -0.244 0.794 -3.960) 4.046 2.679 ( 3.244 -18.916 5.872) 20.070 3.391 ( -2.402 -2.161 -1.461) 3.546 3.475 ( 2.547 -7.107 3.926) 8.510 3.681 ( 10.049 1.919 -1.973) 10.419 4.356 ( 0.567 -10.516 5.598) 11.927 4.861 ( -1.655 -6.967 -2.773) 7.679 4.943 ( 6.763 0.845 1.314) 6.941 6.698 ( -4.579 -16.475 -6.274) 18.214 6.818 ( 5.708 0.179 0.146) 5.713 8.009 ( -4.142 -11.234 10.631) 16.012 18.164 ( -1.859 1.793 -2.215) 3.403 19.171 ( -3.618 15.930 -9.119) 18.708 ======================= Grid point 267 (103/140) ======================= q-point: (-0.57 -0.18 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 2.167 -5.828 -8.884) 10.844 1.527 ( 3.176 -2.797 -5.930) 7.285 2.073 ( 0.605 0.502 -8.799) 8.834 2.428 ( 8.112 -16.363 11.308) 21.480 3.296 ( 8.460 -12.269 -0.090) 14.903 3.413 ( 0.893 -2.133 2.266) 3.238 3.912 ( 12.044 -2.730 -4.479) 13.137 4.231 ( 1.209 -4.461 5.642) 7.293 4.579 ( -3.802 -7.318 0.454) 8.260 5.250 ( 10.723 3.305 1.603) 11.335 6.275 ( -1.267 -15.691 -7.969) 17.644 6.996 ( 8.175 0.801 -0.498) 8.229 7.700 ( -2.102 -10.759 13.398) 17.311 18.167 ( -3.608 3.794 -2.675) 5.879 19.351 ( -9.478 14.615 -10.423) 20.300 ======================= Grid point 278 (104/140) ======================= q-point: ( 0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 0.000 13.499 -0.000) 13.499 1.520 ( 0.000 6.256 -0.000) 6.256 1.570 ( 0.000 1.736 -0.000) 1.736 3.223 ( 0.000 5.524 -0.000) 5.524 3.323 ( 0.000 7.405 -0.000) 7.405 3.528 ( -0.000 -1.182 0.000) 1.182 3.777 ( -0.000 -5.087 0.000) 5.087 4.688 ( -0.000 -6.938 0.000) 6.938 4.862 ( 0.000 6.644 -0.000) 6.644 4.946 ( 0.000 14.327 -0.000) 14.327 6.735 ( -0.000 -0.461 0.000) 0.461 6.811 ( 0.000 17.681 -0.000) 17.681 8.640 ( -0.000 -5.458 0.000) 5.458 18.215 ( -0.000 -1.580 0.000) 1.580 18.424 ( 0.000 3.419 -0.000) 3.419 ======================= Grid point 279 (105/140) ======================= q-point: ( 0.19 -0.19 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( -2.034 2.694 -0.000) 3.376 1.615 ( 0.578 0.180 0.000) 0.606 1.676 ( -1.308 10.859 -0.000) 10.938 3.359 ( 2.782 4.191 -0.000) 5.030 3.363 ( -1.716 -1.341 -0.000) 2.178 3.593 ( 7.071 -0.663 0.000) 7.102 3.684 ( 2.426 -4.896 0.000) 5.464 4.657 ( 5.431 -1.392 0.000) 5.607 4.907 ( 0.738 -2.273 0.000) 2.390 5.154 ( -2.585 7.775 -0.000) 8.194 6.776 ( 4.696 -0.305 0.000) 4.706 7.011 ( -7.305 9.265 -0.000) 11.798 8.452 ( -6.672 -6.389 -0.000) 9.238 18.178 ( -1.560 -0.855 -0.000) 1.779 18.521 ( -0.530 6.930 -0.000) 6.950 ======================= Grid point 280 (106/140) ======================= q-point: (-0.81 -0.19 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( -0.757 0.707 -0.000) 1.036 1.605 ( -0.824 0.006 -0.000) 0.824 1.828 ( -1.995 8.431 -0.000) 8.664 3.265 ( 0.435 -7.391 0.000) 7.404 3.418 ( 1.024 -1.898 0.000) 2.157 3.684 ( 6.859 -4.261 0.000) 8.074 3.771 ( 8.333 3.060 0.000) 8.877 4.740 ( 0.294 -2.908 0.000) 2.923 4.938 ( 12.320 -0.271 0.000) 12.323 5.115 ( -6.993 -2.147 -0.000) 7.315 6.893 ( -13.603 0.531 -0.000) 13.614 6.902 ( 7.918 0.537 0.000) 7.937 8.157 ( -9.944 -6.528 -0.000) 11.896 18.119 ( -2.888 -0.535 -0.000) 2.937 18.662 ( -2.073 9.589 -0.000) 9.810 ======================= Grid point 283 (107/140) ======================= q-point: (-0.81 -0.19 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 0.233 -1.858 0.000) 1.873 1.608 ( -1.385 2.026 -0.000) 2.454 1.945 ( -1.756 7.274 -0.000) 7.483 3.092 ( 3.461 -13.108 0.000) 13.557 3.390 ( 1.547 -2.763 0.000) 3.167 3.713 ( 4.178 -3.419 0.000) 5.399 4.065 ( 10.276 7.297 0.000) 12.604 4.638 ( 4.072 -8.913 0.000) 9.799 4.831 ( -9.284 -9.155 -0.000) 13.039 5.287 ( 14.055 5.743 0.000) 15.183 6.557 ( -15.233 -3.861 -0.000) 15.715 7.102 ( 9.331 2.134 0.000) 9.572 7.830 ( -9.592 -6.552 -0.000) 11.616 18.055 ( -3.109 0.349 -0.000) 3.129 18.791 ( -4.893 9.995 -0.000) 11.129 ======================= Grid point 285 (108/140) ======================= q-point: ( 0.19 0.81 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( 1.311 -1.311 0.000) 1.855 1.616 ( -1.814 1.814 -0.000) 2.565 2.011 ( -4.534 4.534 -0.000) 6.412 2.974 ( 10.138 -10.138 0.000) 14.337 3.378 ( 2.218 -2.218 0.000) 3.137 3.720 ( 2.846 -2.846 0.000) 4.024 4.409 ( -4.657 4.657 -0.000) 6.586 4.473 ( 6.480 -6.480 0.000) 9.164 4.588 ( 8.281 -8.281 0.000) 11.711 5.546 ( 3.843 -3.843 0.000) 5.435 6.304 ( -5.338 5.338 -0.000) 7.549 7.270 ( 3.262 -3.262 0.000) 4.613 7.614 ( -1.027 1.027 -0.000) 1.452 18.026 ( -1.945 1.945 -0.000) 2.751 18.844 ( -8.055 8.055 -0.000) 11.391 ======================= Grid point 311 (109/140) ======================= q-point: (-0.29 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( -0.000 -12.262 -13.063) 17.916 0.758 ( -0.000 -16.024 -13.021) 20.647 1.589 ( -0.000 -3.188 -35.437) 35.580 1.968 ( 0.000 -7.218 18.939) 20.268 2.130 ( 0.000 -21.898 18.877) 28.911 3.300 ( -0.000 -1.000 -10.904) 10.950 3.364 ( -0.000 -6.926 -9.405) 11.680 4.463 ( 0.000 7.210 3.240) 7.904 4.798 ( 0.000 12.915 2.646) 13.183 5.133 ( 0.000 2.236 2.901) 3.663 5.372 ( -0.000 -16.929 -0.801) 16.948 6.792 ( -0.000 0.411 -0.792) 0.892 7.186 ( 0.000 -31.085 18.377) 36.110 18.508 ( -0.000 7.977 -5.369) 9.615 20.192 ( -0.000 27.708 -12.327) 30.326 ======================= Grid point 318 (110/140) ======================= q-point: ( 0.71 -0.21 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( -0.704 0.704 -4.752) 4.855 1.436 ( -0.262 0.262 5.843) 5.855 1.700 ( 2.358 -2.358 0.319) 3.350 3.556 ( -2.325 2.325 3.477) 4.786 3.568 ( -1.447 1.447 -4.486) 4.930 3.750 ( 1.833 -1.833 0.244) 2.603 4.067 ( 1.443 -1.443 0.034) 2.040 4.765 ( -1.648 1.648 0.145) 2.335 4.801 ( 1.746 -1.746 -0.010) 2.469 5.794 ( -0.991 0.991 -1.791) 2.274 5.821 ( 1.805 -1.805 1.827) 3.139 7.431 ( -0.943 0.943 0.565) 1.448 7.458 ( 1.762 -1.762 -0.678) 2.582 17.924 ( 0.708 -0.708 -0.096) 1.006 18.481 ( 0.405 -0.405 0.429) 0.716 ======================= Grid point 324 (111/140) ======================= q-point: (-0.53 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( -0.000 -1.668 -8.915) 9.070 1.464 ( -0.000 -6.434 -2.262) 6.820 2.060 ( -0.000 0.427 -3.987) 4.010 2.645 ( 0.000 -19.525 5.408) 20.260 3.409 ( 0.000 -11.747 3.150) 12.162 3.491 ( -0.000 0.242 -3.082) 3.091 3.545 ( 0.000 2.942 0.491) 2.982 4.353 ( 0.000 -10.043 5.766) 11.580 4.829 ( 0.000 6.229 0.240) 6.234 4.921 ( -0.000 -13.202 -1.831) 13.328 6.751 ( -0.000 0.919 -0.097) 0.925 6.753 ( -0.000 -18.828 -6.091) 19.789 8.051 ( 0.000 -11.899 11.170) 16.320 18.183 ( -0.000 2.038 -2.417) 3.162 19.207 ( -0.000 16.848 -9.346) 19.266 ======================= Grid point 325 (112/140) ======================= q-point: (-0.53 -0.22 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( -0.512 -7.804 -7.846) 11.078 1.453 ( 3.993 -4.487 -7.018) 9.238 2.058 ( 0.645 -0.754 -7.026) 7.096 2.304 ( 4.656 -18.771 9.183) 21.409 3.115 ( 7.541 -22.430 2.410) 23.787 3.447 ( -2.666 1.191 -1.642) 3.350 3.705 ( 8.398 -0.053 -3.381) 9.053 4.233 ( -0.886 -2.272 6.001) 6.478 4.644 ( -2.555 -9.861 0.124) 10.188 5.041 ( 9.138 5.240 1.199) 10.602 6.312 ( -1.956 -21.767 -7.145) 22.993 6.841 ( 6.625 1.382 -0.084) 6.768 7.746 ( -2.088 -15.633 14.040) 21.116 18.232 ( -2.693 5.273 -3.269) 6.763 19.504 ( -5.729 17.827 -10.868) 21.650 ======================= Grid point 326 (113/140) ======================= q-point: (-0.53 -0.22 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 5.373 -5.373 -11.363) 13.669 1.448 ( 5.260 -5.260 -6.453) 9.847 2.069 ( 1.127 -1.127 -11.082) 11.196 2.142 ( 12.230 -12.230 15.184) 23.015 2.950 ( 19.270 -19.270 1.625) 27.300 3.436 ( -2.091 2.091 -1.168) 3.180 3.797 ( 8.002 -8.002 -5.912) 12.768 4.200 ( -0.822 0.822 5.349) 5.474 4.513 ( -0.166 0.166 2.554) 2.564 5.254 ( 3.484 -3.484 2.170) 5.384 6.003 ( 10.803 -10.803 -7.743) 17.128 6.975 ( 3.548 -3.548 -1.073) 5.132 7.506 ( 7.987 -7.987 15.522) 19.197 18.262 ( -5.648 5.648 -3.496) 8.719 19.631 ( -13.506 13.506 -10.964) 22.023 ======================= Grid point 337 (114/140) ======================= q-point: ( 0.23 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( 0.000 0.098 -0.000) 0.098 1.604 ( 0.000 2.381 -0.000) 2.381 1.689 ( 0.000 11.063 -0.000) 11.063 3.330 ( 0.000 5.193 -0.000) 5.193 3.388 ( -0.000 -1.387 0.000) 1.387 3.514 ( -0.000 -0.205 0.000) 0.205 3.661 ( -0.000 -6.099 0.000) 6.099 4.595 ( -0.000 -2.066 0.000) 2.066 4.906 ( -0.000 -2.058 0.000) 2.058 5.180 ( 0.000 8.701 -0.000) 8.701 6.729 ( -0.000 -0.203 0.000) 0.203 7.083 ( 0.000 9.640 -0.000) 9.640 8.519 ( -0.000 -6.870 0.000) 6.870 18.193 ( -0.000 -0.777 0.000) 0.777 18.526 ( 0.000 7.152 -0.000) 7.152 ======================= Grid point 338 (115/140) ======================= q-point: (-0.77 -0.23 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( -0.313 -0.334 0.000) 0.457 1.616 ( -0.239 -0.292 0.000) 0.377 1.862 ( -1.417 8.169 -0.000) 8.291 3.262 ( -0.008 -9.596 0.000) 9.596 3.412 ( -0.355 0.864 -0.000) 0.934 3.565 ( 4.712 -1.441 0.000) 4.928 3.624 ( 6.095 -0.659 0.000) 6.130 4.682 ( 5.953 3.348 0.000) 6.830 4.795 ( 1.454 -8.641 0.000) 8.763 5.225 ( -4.000 -0.770 -0.000) 4.073 6.775 ( 4.697 0.280 0.000) 4.705 7.103 ( -7.505 0.082 -0.000) 7.505 8.314 ( -5.714 -7.859 0.000) 9.716 18.165 ( -1.691 -0.427 -0.000) 1.744 18.695 ( -1.184 10.831 -0.000) 10.895 ======================= Grid point 341 (116/140) ======================= q-point: (-0.77 -0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( -0.125 -2.367 0.000) 2.370 1.619 ( 0.248 0.542 -0.000) 0.596 1.973 ( -1.255 6.386 -0.000) 6.508 3.037 ( 2.355 -15.298 0.000) 15.478 3.378 ( -0.409 -1.672 0.000) 1.721 3.618 ( 5.026 -2.921 0.000) 5.813 3.850 ( 11.057 4.474 0.000) 11.927 4.580 ( 1.932 -11.775 0.000) 11.933 5.004 ( -7.893 -8.804 0.000) 11.824 5.012 ( 13.314 6.245 0.000) 14.706 6.830 ( -12.091 -6.864 -0.000) 13.903 6.923 ( 8.448 1.579 0.000) 8.594 8.009 ( -8.253 -8.715 0.000) 12.003 18.115 ( -2.920 0.234 -0.000) 2.929 18.880 ( -4.008 12.573 -0.000) 13.196 ======================= Grid point 343 (117/140) ======================= q-point: (-0.77 -0.23 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( 1.151 -2.464 0.000) 2.719 1.634 ( -0.002 0.481 -0.000) 0.481 2.070 ( -1.446 5.354 -0.000) 5.546 2.804 ( 7.034 -15.494 0.000) 17.016 3.352 ( 0.395 -0.989 0.000) 1.065 3.646 ( 4.958 -4.258 0.000) 6.536 4.194 ( 13.687 4.953 0.000) 14.556 4.435 ( 6.744 -10.811 0.000) 12.742 4.627 ( -9.418 -10.577 0.000) 14.162 5.388 ( 11.418 3.488 0.000) 11.939 6.456 ( -9.273 -5.721 -0.000) 10.895 7.143 ( 8.767 1.612 0.000) 8.914 7.691 ( -5.854 -7.241 0.000) 9.312 18.074 ( -2.900 1.655 -0.000) 3.339 19.003 ( -8.001 11.441 -0.000) 13.961 ======================= Grid point 371 (118/140) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( -0.000 -0.000 -16.151) 16.151 0.551 ( -0.000 -0.000 -16.151) 16.151 1.559 ( -0.000 -0.000 -38.270) 38.270 1.896 ( 0.000 0.000 19.689) 19.689 1.896 ( 0.000 0.000 19.689) 19.689 3.290 ( -0.000 -0.000 -11.166) 11.166 3.290 ( -0.000 -0.000 -11.166) 11.166 4.562 ( 0.000 0.000 1.447) 1.447 4.999 ( 0.000 0.000 12.725) 12.725 5.155 ( 0.000 0.000 3.110) 3.110 5.155 ( 0.000 0.000 3.110) 3.110 6.796 ( -0.000 -0.000 -0.865) 0.865 6.796 ( -0.000 -0.000 -0.865) 0.865 18.593 ( -0.000 -0.000 -5.257) 5.257 20.526 ( 0.000 0.000 4.820) 4.820 ======================= Grid point 384 (119/140) ======================= q-point: (-0.49 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( -0.000 -8.578 -5.003) 9.930 1.400 ( -0.000 -5.163 -9.593) 10.895 2.052 ( -0.000 -1.214 -6.994) 7.098 2.254 ( 0.000 -19.819 8.909) 21.730 3.038 ( 0.000 -25.149 2.715) 25.295 3.486 ( -0.000 -0.626 -4.561) 4.603 3.610 ( -0.000 2.656 -1.061) 2.860 4.246 ( 0.000 -1.283 6.099) 6.232 4.671 ( -0.000 -10.553 0.165) 10.555 4.942 ( 0.000 5.221 1.020) 5.320 6.334 ( -0.000 -23.504 -6.643) 24.425 6.771 ( -0.000 1.043 -0.246) 1.072 7.768 ( 0.000 -17.074 14.272) 22.253 18.260 ( -0.000 5.999 -3.480) 6.935 19.562 ( -0.000 19.159 -10.897) 22.041 ======================= Grid point 385 (120/140) ======================= q-point: (-0.49 -0.26 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 1.379 -9.055 -11.844) 14.972 1.330 ( 6.242 -8.160 -8.184) 13.135 1.954 ( 6.337 -14.370 14.904) 21.652 2.035 ( 2.666 -3.993 -7.277) 8.719 2.624 ( 12.318 -25.258 -0.665) 28.109 3.468 ( -0.787 0.746 -3.521) 3.684 3.655 ( 5.344 -5.173 -5.260) 9.110 4.241 ( -2.703 2.749 4.754) 6.121 4.547 ( -2.349 0.378 3.627) 4.338 5.125 ( 7.975 3.112 1.847) 8.758 5.874 ( 2.939 -22.164 -5.398) 23.000 6.864 ( 6.403 0.797 -0.441) 6.468 7.409 ( 2.329 -18.104 13.947) 22.972 18.368 ( -4.524 8.238 -3.937) 10.190 19.856 ( -8.727 17.603 -9.806) 21.959 ======================= Grid point 397 (121/140) ======================= q-point: (-0.73 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( -0.000 -0.306 0.000) 0.306 1.618 ( -0.000 -0.854 0.000) 0.854 1.877 ( 0.000 8.095 -0.000) 8.095 3.262 ( -0.000 -11.127 0.000) 11.127 3.421 ( 0.000 4.032 -0.000) 4.032 3.517 ( 0.000 0.234 -0.000) 0.234 3.557 ( -0.000 -4.087 0.000) 4.087 4.612 ( 0.000 3.491 -0.000) 3.491 4.790 ( -0.000 -9.490 0.000) 9.490 5.265 ( -0.000 -0.302 0.000) 0.302 6.728 ( 0.000 0.181 -0.000) 0.181 7.178 ( -0.000 -0.103 0.000) 0.103 8.371 ( -0.000 -8.353 0.000) 8.353 18.182 ( -0.000 -0.368 0.000) 0.368 18.706 ( 0.000 11.277 -0.000) 11.277 ======================= Grid point 400 (122/140) ======================= q-point: (-0.73 -0.27 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( -0.775 -2.453 0.000) 2.572 1.602 ( 1.292 -0.883 0.000) 1.565 1.996 ( -1.005 5.447 -0.000) 5.539 2.996 ( 1.814 -16.885 0.000) 16.982 3.410 ( -2.939 -0.243 -0.000) 2.949 3.535 ( 3.030 -2.328 0.000) 3.821 3.649 ( 9.128 2.432 0.000) 9.446 4.557 ( 0.545 -13.459 0.000) 13.470 4.794 ( 8.304 6.077 0.000) 10.290 5.127 ( -4.387 -8.912 0.000) 9.933 6.787 ( 5.072 0.911 0.000) 5.153 7.016 ( -6.617 -8.882 0.000) 11.076 8.139 ( -4.756 -10.130 0.000) 11.191 18.163 ( -1.789 0.328 -0.000) 1.818 18.943 ( -2.283 14.417 -0.000) 14.597 ======================= Grid point 402 (123/140) ======================= q-point: (-0.73 -0.27 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( 0.595 -3.635 0.000) 3.683 1.618 ( 1.534 -0.768 0.000) 1.716 2.078 ( 0.201 4.287 -0.000) 4.291 2.696 ( 4.254 -18.798 0.000) 19.274 3.365 ( -1.736 0.426 -0.000) 1.787 3.532 ( 6.206 -7.134 0.000) 9.455 3.930 ( 12.925 3.221 0.000) 13.321 4.337 ( 3.227 -11.547 0.000) 11.989 4.791 ( -7.078 -12.198 0.000) 14.103 5.140 ( 12.966 6.149 0.000) 14.350 6.634 ( -8.284 -12.709 0.000) 15.170 6.961 ( 9.124 2.160 0.000) 9.377 7.813 ( -6.030 -11.302 0.000) 12.810 18.134 ( -3.084 1.846 -0.000) 3.594 19.149 ( -6.627 14.657 -0.000) 16.086 ======================= Grid point 404 (124/140) ======================= q-point: ( 0.27 0.73 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( 2.586 -2.586 0.000) 3.657 1.626 ( 1.304 -1.304 0.000) 1.844 2.146 ( -2.130 2.130 -0.000) 3.012 2.517 ( 12.992 -12.992 0.000) 18.374 3.353 ( -1.111 1.111 -0.000) 1.572 3.518 ( 9.121 -9.121 0.000) 12.900 4.177 ( 8.345 -8.345 0.000) 11.802 4.255 ( 6.807 -6.807 0.000) 9.626 4.508 ( -0.367 0.367 -0.000) 0.519 5.387 ( 4.144 -4.144 0.000) 5.860 6.366 ( 2.779 -2.779 0.000) 3.930 7.132 ( 3.741 -3.741 0.000) 5.291 7.580 ( 3.093 -3.093 0.000) 4.374 18.121 ( -3.165 3.165 -0.000) 4.476 19.231 ( -11.577 11.577 -0.000) 16.372 ======================= Grid point 445 (125/140) ======================= q-point: (-0.45 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( -0.000 -10.051 -9.602) 13.900 1.249 ( -0.000 -10.379 -11.071) 15.175 1.892 ( 0.000 -16.510 13.597) 21.388 1.999 ( -0.000 -5.469 -2.954) 6.216 2.503 ( -0.000 -26.397 -3.287) 26.601 3.470 ( -0.000 -0.837 -5.626) 5.688 3.605 ( -0.000 -3.602 -3.770) 5.214 4.275 ( 0.000 4.109 4.408) 6.026 4.575 ( 0.000 1.369 4.103) 4.325 5.030 ( 0.000 3.673 1.718) 4.055 5.851 ( -0.000 -25.265 -4.070) 25.591 6.790 ( -0.000 0.904 -0.414) 0.994 7.390 ( 0.000 -20.942 12.790) 24.539 18.416 ( -0.000 9.482 -4.052) 10.312 19.946 ( -0.000 19.534 -8.811) 21.429 ======================= Grid point 446 (126/140) ======================= q-point: (-0.45 -0.30 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 5.504 -5.504 -15.305) 17.171 1.145 ( 9.954 -9.954 -10.889) 17.797 1.720 ( 8.466 -8.466 18.483) 22.022 1.897 ( 11.131 -11.131 8.216) 17.757 2.253 ( 9.848 -9.848 -16.345) 21.474 3.472 ( 0.455 -0.455 -4.854) 4.896 3.543 ( 4.635 -4.635 -6.388) 9.152 4.331 ( -5.780 5.780 3.266) 8.802 4.617 ( -4.989 4.989 6.729) 9.749 5.144 ( 2.023 -2.023 2.310) 3.678 5.498 ( 13.982 -13.982 -1.984) 19.872 6.857 ( 2.288 -2.288 -0.763) 3.325 7.095 ( 11.602 -11.602 9.271) 18.846 18.525 ( -6.793 6.793 -4.082) 10.438 20.161 ( -12.396 12.396 -5.031) 18.238 ======================= Grid point 458 (127/140) ======================= q-point: (-0.69 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( -0.000 -3.473 0.000) 3.473 1.575 ( -0.000 -0.441 0.000) 0.441 2.007 ( 0.000 5.148 -0.000) 5.148 2.976 ( -0.000 -17.539 0.000) 17.539 3.485 ( 0.000 2.468 -0.000) 2.468 3.506 ( -0.000 -2.108 0.000) 2.108 3.512 ( -0.000 -0.389 0.000) 0.389 4.553 ( -0.000 -13.931 0.000) 13.931 4.709 ( 0.000 5.869 -0.000) 5.869 5.170 ( -0.000 -9.001 0.000) 9.001 6.736 ( 0.000 0.618 -0.000) 0.618 7.081 ( -0.000 -9.599 0.000) 9.599 8.187 ( -0.000 -10.626 0.000) 10.626 18.181 ( 0.000 0.400 -0.000) 0.400 18.966 ( 0.000 15.093 -0.000) 15.093 ======================= Grid point 460 (128/140) ======================= q-point: (-0.69 -0.31 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( -0.173 -4.712 0.000) 4.715 1.581 ( 1.922 -1.587 0.000) 2.493 2.076 ( -0.193 2.720 -0.000) 2.727 2.626 ( 2.899 -20.272 0.000) 20.478 3.421 ( -4.121 1.510 -0.000) 4.389 3.427 ( 3.977 -10.225 0.000) 10.971 3.700 ( 10.256 2.536 0.000) 10.565 4.301 ( 0.752 -10.982 0.000) 11.008 4.898 ( -3.774 -13.590 0.000) 14.105 4.918 ( 8.773 6.220 0.000) 10.755 6.764 ( -4.681 -16.526 0.000) 17.177 6.810 ( 5.748 1.413 0.000) 5.919 7.910 ( -3.646 -13.347 0.000) 13.836 18.186 ( -2.045 2.333 -0.000) 3.102 19.253 ( -3.813 17.047 -0.000) 17.468 ======================= Grid point 462 (129/140) ======================= q-point: (-0.69 -0.31 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 2.033 -4.278 0.000) 4.737 1.584 ( 2.766 -2.726 0.000) 3.884 2.136 ( 3.053 1.284 0.000) 3.312 2.328 ( 6.052 -17.921 0.000) 18.915 3.304 ( 11.633 -15.962 0.000) 19.751 3.393 ( -2.869 2.335 -0.000) 3.699 3.952 ( 12.283 -1.693 0.000) 12.399 4.176 ( 1.595 -4.449 0.000) 4.726 4.571 ( -4.104 -8.857 0.000) 9.761 5.234 ( 10.503 2.992 0.000) 10.920 6.353 ( -0.989 -15.267 0.000) 15.299 6.999 ( 8.679 1.297 0.000) 8.776 7.575 ( -1.803 -12.444 0.000) 12.573 18.193 ( -3.955 4.236 -0.000) 5.795 19.444 ( -9.793 15.164 -0.000) 18.051 ======================= Grid point 507 (130/140) ======================= q-point: (-0.41 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( -0.000 -8.512 -14.724) 17.008 1.008 ( -0.000 -12.989 -14.520) 19.482 1.635 ( 0.000 -9.185 17.926) 20.142 1.751 ( 0.000 -17.715 16.613) 24.286 2.179 ( -0.000 -6.094 -22.420) 23.233 3.456 ( -0.000 -0.549 -6.238) 6.262 3.505 ( -0.000 -5.054 -5.807) 7.699 4.408 ( 0.000 8.952 2.524) 9.301 4.678 ( 0.000 7.042 8.311) 10.893 5.085 ( 0.000 1.883 2.181) 2.882 5.375 ( -0.000 -22.087 0.237) 22.088 6.804 ( -0.000 0.524 -0.544) 0.755 6.997 ( 0.000 -17.198 5.217) 17.972 18.597 ( -0.000 7.863 -4.074) 8.856 20.292 ( -0.000 14.370 -1.553) 14.454 ======================= Grid point 520 (131/140) ======================= q-point: (-0.65 -0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( -0.000 -5.443 0.000) 5.443 1.558 ( -0.000 -1.605 0.000) 1.605 2.080 ( 0.000 2.343 -0.000) 2.343 2.594 ( -0.000 -20.978 0.000) 20.978 3.387 ( -0.000 -11.516 0.000) 11.516 3.518 ( 0.000 0.997 -0.000) 0.997 3.542 ( 0.000 3.310 -0.000) 3.310 4.296 ( -0.000 -10.518 0.000) 10.518 4.827 ( 0.000 5.874 -0.000) 5.874 4.936 ( -0.000 -14.110 0.000) 14.110 6.752 ( 0.000 0.978 -0.000) 0.978 6.811 ( -0.000 -17.766 0.000) 17.766 7.947 ( -0.000 -14.000 0.000) 14.000 18.207 ( 0.000 2.595 -0.000) 2.595 19.291 ( 0.000 17.942 -0.000) 17.942 ======================= Grid point 522 (132/140) ======================= q-point: (-0.65 -0.35 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( 0.991 -5.803 0.000) 5.887 1.528 ( 2.579 -4.070 0.000) 4.818 2.083 ( 1.048 -4.575 0.000) 4.694 2.235 ( 4.508 -17.010 0.000) 17.597 3.108 ( 7.424 -21.429 0.000) 22.679 3.461 ( -4.013 2.268 -0.000) 4.610 3.737 ( 9.225 0.709 0.000) 9.253 4.173 ( -0.738 -2.125 0.000) 2.250 4.639 ( -2.542 -11.481 0.000) 11.759 5.029 ( 8.977 5.001 0.000) 10.276 6.382 ( -1.463 -22.065 0.000) 22.113 6.840 ( 6.496 1.569 0.000) 6.683 7.617 ( -1.934 -16.393 0.000) 16.507 18.264 ( -2.884 5.691 -0.000) 6.380 19.600 ( -5.738 17.976 -0.000) 18.869 ======================= Grid point 524 (133/140) ======================= q-point: ( 0.35 0.65 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 3.830 -3.830 0.000) 5.417 1.510 ( 4.675 -4.675 0.000) 6.611 1.984 ( 13.755 -13.755 0.000) 19.452 2.156 ( 2.389 -2.389 0.000) 3.379 2.954 ( 17.945 -17.945 0.000) 25.378 3.448 ( -2.986 2.986 -0.000) 4.223 3.851 ( 7.800 -7.800 0.000) 11.030 4.149 ( -1.062 1.062 -0.000) 1.501 4.481 ( 0.638 -0.638 0.000) 0.902 5.234 ( 3.539 -3.539 0.000) 5.005 6.077 ( 11.638 -11.638 0.000) 16.458 6.985 ( 3.609 -3.609 0.000) 5.104 7.364 ( 7.783 -7.783 0.000) 11.007 18.296 ( -5.935 5.935 -0.000) 8.393 19.726 ( -13.180 13.180 -0.000) 18.639 ======================= Grid point 570 (134/140) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( -0.000 -0.000 -17.044) 17.044 0.847 ( -0.000 -0.000 -17.044) 17.044 1.544 ( 0.000 0.000 19.462) 19.462 1.544 ( 0.000 0.000 19.462) 19.462 2.134 ( -0.000 -0.000 -24.631) 24.631 3.451 ( -0.000 -0.000 -6.435) 6.435 3.451 ( -0.000 -0.000 -6.435) 6.435 4.539 ( 0.000 0.000 1.023) 1.023 4.768 ( 0.000 0.000 11.612) 11.612 5.103 ( 0.000 0.000 2.341) 2.341 5.103 ( 0.000 0.000 2.341) 2.341 6.810 ( -0.000 -0.000 -0.592) 0.592 6.810 ( -0.000 -0.000 -0.592) 0.592 18.681 ( -0.000 -0.000 -4.050) 4.050 20.445 ( 0.000 0.000 3.743) 3.743 ======================= Grid point 583 (135/140) ======================= q-point: (-0.62 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( -0.000 -6.500 0.000) 6.500 1.500 ( -0.000 -4.619 0.000) 4.619 2.092 ( -0.000 -1.691 0.000) 1.691 2.169 ( -0.000 -22.109 0.000) 22.109 3.034 ( -0.000 -23.255 0.000) 23.255 3.527 ( -0.000 -0.015 0.000) 0.015 3.620 ( 0.000 3.662 -0.000) 3.662 4.184 ( -0.000 -1.051 0.000) 1.051 4.664 ( -0.000 -12.061 0.000) 12.061 4.933 ( 0.000 4.843 -0.000) 4.843 6.398 ( -0.000 -24.048 0.000) 24.048 6.773 ( 0.000 1.123 -0.000) 1.123 7.638 ( -0.000 -17.455 0.000) 17.455 18.294 ( 0.000 6.396 -0.000) 6.396 19.657 ( 0.000 19.067 -0.000) 19.067 ======================= Grid point 585 (136/140) ======================= q-point: (-0.62 -0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 2.280 -5.441 0.000) 5.899 1.417 ( 4.225 -7.137 0.000) 8.294 1.787 ( 5.624 -18.268 0.000) 19.114 2.060 ( 7.228 -9.117 0.000) 11.634 2.675 ( 9.270 -19.488 0.000) 21.580 3.500 ( -2.090 1.482 -0.000) 2.562 3.703 ( 6.107 -4.361 0.000) 7.505 4.194 ( -2.926 3.739 -0.000) 4.748 4.504 ( -1.929 -1.635 -0.000) 2.529 5.107 ( 7.797 2.795 0.000) 8.282 5.925 ( 4.186 -23.682 0.000) 24.049 6.867 ( 6.581 1.028 0.000) 6.660 7.286 ( 1.170 -16.649 0.000) 16.690 18.406 ( -4.634 8.396 -0.000) 9.590 19.938 ( -7.918 16.022 -0.000) 17.872 ======================= Grid point 647 (137/140) ======================= q-point: (-0.58 -0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( -0.000 -6.132 0.000) 6.132 1.371 ( -0.000 -8.411 0.000) 8.411 1.747 ( -0.000 -20.276 0.000) 20.276 1.957 ( -0.000 -14.506 0.000) 14.506 2.590 ( -0.000 -17.850 0.000) 17.850 3.522 ( -0.000 -0.437 0.000) 0.437 3.640 ( -0.000 -2.321 0.000) 2.321 4.231 ( 0.000 5.384 -0.000) 5.384 4.527 ( -0.000 -1.071 0.000) 1.071 5.014 ( 0.000 3.380 -0.000) 3.380 5.888 ( -0.000 -27.242 0.000) 27.242 6.794 ( 0.000 0.979 -0.000) 0.979 7.279 ( -0.000 -18.465 0.000) 18.465 18.455 ( 0.000 9.576 -0.000) 9.576 20.019 ( 0.000 17.175 -0.000) 17.175 ======================= Grid point 649 (138/140) ======================= q-point: ( 0.42 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( 3.397 -3.397 0.000) 4.804 1.270 ( 6.854 -6.854 0.000) 9.693 1.492 ( 10.350 -10.350 0.000) 14.638 1.767 ( 18.005 -18.005 0.000) 25.463 2.441 ( 5.227 -5.227 0.000) 7.392 3.517 ( -0.250 0.250 -0.000) 0.354 3.601 ( 4.588 -4.588 0.000) 6.488 4.300 ( -6.377 6.377 -0.000) 9.018 4.542 ( -3.730 3.730 -0.000) 5.276 5.122 ( 2.043 -2.043 0.000) 2.889 5.515 ( 15.694 -15.694 0.000) 22.195 6.864 ( 2.360 -2.360 0.000) 3.338 7.017 ( 8.713 -8.713 0.000) 12.322 18.564 ( -6.798 6.798 -0.000) 9.613 20.199 ( -9.861 9.861 -0.000) 13.946 ======================= Grid point 712 (139/140) ======================= q-point: (-0.54 -0.46 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( -0.000 -3.858 0.000) 3.858 1.194 ( -0.000 -8.423 0.000) 8.423 1.408 ( -0.000 -13.350 0.000) 13.350 1.539 ( -0.000 -23.216 0.000) 23.216 2.399 ( -0.000 -3.885 0.000) 3.885 3.513 ( -0.000 -0.357 0.000) 0.357 3.558 ( -0.000 -4.460 0.000) 4.460 4.384 ( 0.000 9.776 -0.000) 9.776 4.588 ( 0.000 5.172 -0.000) 5.172 5.064 ( 0.000 1.728 -0.000) 1.728 5.372 ( -0.000 -23.890 0.000) 23.890 6.809 ( 0.000 0.568 -0.000) 0.568 6.955 ( -0.000 -13.258 0.000) 13.258 18.636 ( 0.000 7.845 -0.000) 7.845 20.300 ( 0.000 10.681 -0.000) 10.681 ======================= Grid point 778 (140/140) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 0.000 0.000 0.000) 0.000 1.100 ( 0.000 -0.000 0.000) 0.000 1.269 ( 0.000 0.000 0.000) 0.000 1.269 ( 0.000 0.000 0.000) 0.000 2.368 ( 0.000 0.000 0.000) 0.000 3.509 ( 0.000 0.000 0.000) 0.000 3.509 ( 0.000 0.000 0.000) 0.000 4.530 ( 0.000 -0.000 0.000) 0.000 4.651 ( 0.000 0.000 0.000) 0.000 5.081 ( 0.000 0.000 0.000) 0.000 5.081 ( 0.000 0.000 0.000) 0.000 6.815 ( 0.000 -0.000 0.000) 0.000 6.815 ( 0.000 0.000 0.000) 0.000 18.720 ( 0.000 -0.000 0.000) 0.000 20.409 ( 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 3/20280 10.0 479.403 479.403 459.311 0.000 0.000 0.000 3/20280 20.0 167.325 167.325 241.790 0.000 0.000 0.000 3/20280 30.0 73.943 73.943 115.902 0.000 0.000 0.000 3/20280 40.0 38.876 38.876 61.896 0.000 0.000 0.000 3/20280 50.0 24.444 24.444 38.851 0.000 0.000 0.000 3/20280 60.0 17.376 17.376 27.453 0.000 0.000 0.000 3/20280 70.0 13.381 13.381 21.003 0.000 0.000 0.000 3/20280 80.0 10.872 10.872 16.961 0.000 0.000 0.000 3/20280 90.0 9.168 9.168 14.228 0.000 0.000 0.000 3/20280 100.0 7.943 7.943 12.274 0.000 0.000 0.000 3/20280 110.0 7.023 7.023 10.817 0.000 0.000 0.000 3/20280 120.0 6.309 6.309 9.693 0.000 0.000 0.000 3/20280 130.0 5.739 5.739 8.804 0.000 0.000 0.000 3/20280 140.0 5.274 5.274 8.086 0.000 0.000 0.000 3/20280 150.0 4.889 4.889 7.496 0.000 0.000 0.000 3/20280 160.0 4.565 4.565 7.003 0.000 0.000 0.000 3/20280 170.0 4.288 4.288 6.585 0.000 0.000 0.000 3/20280 180.0 4.049 4.049 6.227 0.000 0.000 0.000 3/20280 190.0 3.840 3.840 5.916 0.000 0.000 0.000 3/20280 200.0 3.656 3.656 5.643 0.000 0.000 0.000 3/20280 210.0 3.492 3.492 5.402 0.000 0.000 0.000 3/20280 220.0 3.345 3.345 5.186 0.000 0.000 0.000 3/20280 230.0 3.213 3.213 4.992 0.000 0.000 0.000 3/20280 240.0 3.092 3.092 4.815 0.000 0.000 0.000 3/20280 250.0 2.982 2.982 4.654 0.000 0.000 0.000 3/20280 260.0 2.881 2.881 4.506 0.000 0.000 0.000 3/20280 270.0 2.788 2.788 4.369 0.000 0.000 0.000 3/20280 280.0 2.701 2.701 4.241 0.000 0.000 0.000 3/20280 290.0 2.620 2.620 4.123 0.000 0.000 0.000 3/20280 300.0 2.545 2.545 4.011 0.000 0.000 0.000 3/20280 310.0 2.474 2.474 3.907 0.000 0.000 0.000 3/20280 320.0 2.408 2.408 3.808 0.000 0.000 0.000 3/20280 330.0 2.345 2.345 3.715 0.000 0.000 0.000 3/20280 340.0 2.286 2.286 3.627 0.000 0.000 0.000 3/20280 350.0 2.230 2.230 3.543 0.000 0.000 0.000 3/20280 360.0 2.177 2.177 3.463 0.000 0.000 0.000 3/20280 370.0 2.127 2.127 3.387 0.000 0.000 0.000 3/20280 380.0 2.079 2.079 3.315 0.000 0.000 0.000 3/20280 390.0 2.033 2.033 3.245 0.000 0.000 0.000 3/20280 400.0 1.989 1.989 3.179 0.000 0.000 0.000 3/20280 410.0 1.948 1.948 3.115 0.000 0.000 0.000 3/20280 420.0 1.908 1.908 3.054 0.000 0.000 0.000 3/20280 430.0 1.869 1.869 2.995 0.000 0.000 0.000 3/20280 440.0 1.832 1.832 2.939 0.000 0.000 0.000 3/20280 450.0 1.797 1.797 2.884 0.000 0.000 0.000 3/20280 460.0 1.763 1.763 2.832 0.000 0.000 0.000 3/20280 470.0 1.731 1.731 2.782 0.000 0.000 0.000 3/20280 480.0 1.699 1.699 2.733 0.000 0.000 0.000 3/20280 490.0 1.669 1.669 2.686 0.000 0.000 0.000 3/20280 500.0 1.640 1.640 2.640 0.000 0.000 0.000 3/20280 510.0 1.611 1.611 2.596 0.000 0.000 0.000 3/20280 520.0 1.584 1.584 2.554 0.000 0.000 0.000 3/20280 530.0 1.558 1.558 2.513 0.000 0.000 0.000 3/20280 540.0 1.532 1.532 2.473 0.000 0.000 0.000 3/20280 550.0 1.508 1.508 2.434 0.000 0.000 0.000 3/20280 560.0 1.484 1.484 2.397 0.000 0.000 0.000 3/20280 570.0 1.461 1.461 2.360 0.000 0.000 0.000 3/20280 580.0 1.438 1.438 2.325 0.000 0.000 0.000 3/20280 590.0 1.417 1.417 2.291 0.000 0.000 0.000 3/20280 600.0 1.396 1.396 2.258 0.000 0.000 0.000 3/20280 610.0 1.375 1.375 2.225 0.000 0.000 0.000 3/20280 620.0 1.355 1.355 2.194 0.000 0.000 0.000 3/20280 630.0 1.336 1.336 2.163 0.000 0.000 0.000 3/20280 640.0 1.317 1.317 2.134 0.000 0.000 0.000 3/20280 650.0 1.299 1.299 2.105 0.000 0.000 0.000 3/20280 660.0 1.281 1.281 2.076 0.000 0.000 0.000 3/20280 670.0 1.264 1.264 2.049 0.000 0.000 0.000 3/20280 680.0 1.247 1.247 2.022 0.000 0.000 0.000 3/20280 690.0 1.231 1.231 1.996 0.000 0.000 0.000 3/20280 700.0 1.215 1.215 1.971 0.000 0.000 0.000 3/20280 710.0 1.200 1.200 1.946 0.000 0.000 0.000 3/20280 720.0 1.184 1.184 1.922 0.000 0.000 0.000 3/20280 730.0 1.170 1.170 1.898 0.000 0.000 0.000 3/20280 740.0 1.155 1.155 1.875 0.000 0.000 0.000 3/20280 750.0 1.141 1.141 1.853 0.000 0.000 0.000 3/20280 760.0 1.128 1.128 1.831 0.000 0.000 0.000 3/20280 770.0 1.114 1.114 1.809 0.000 0.000 0.000 3/20280 780.0 1.101 1.101 1.789 0.000 0.000 0.000 3/20280 790.0 1.088 1.088 1.768 0.000 0.000 0.000 3/20280 800.0 1.076 1.076 1.748 0.000 0.000 0.000 3/20280 810.0 1.064 1.064 1.728 0.000 0.000 0.000 3/20280 820.0 1.052 1.052 1.709 0.000 0.000 0.000 3/20280 830.0 1.040 1.040 1.691 0.000 0.000 0.000 3/20280 840.0 1.029 1.029 1.672 0.000 0.000 0.000 3/20280 850.0 1.018 1.018 1.654 0.000 0.000 0.000 3/20280 860.0 1.007 1.007 1.637 0.000 0.000 0.000 3/20280 870.0 0.996 0.996 1.620 0.000 0.000 0.000 3/20280 880.0 0.986 0.986 1.603 0.000 0.000 0.000 3/20280 890.0 0.975 0.975 1.586 0.000 0.000 0.000 3/20280 900.0 0.965 0.965 1.570 0.000 0.000 0.000 3/20280 910.0 0.956 0.956 1.554 0.000 0.000 0.000 3/20280 920.0 0.946 0.946 1.539 0.000 0.000 0.000 3/20280 930.0 0.937 0.937 1.523 0.000 0.000 0.000 3/20280 940.0 0.927 0.927 1.509 0.000 0.000 0.000 3/20280 950.0 0.918 0.918 1.494 0.000 0.000 0.000 3/20280 960.0 0.909 0.909 1.480 0.000 0.000 0.000 3/20280 970.0 0.901 0.901 1.465 0.000 0.000 0.000 3/20280 980.0 0.892 0.892 1.452 0.000 0.000 0.000 3/20280 990.0 0.884 0.884 1.438 0.000 0.000 0.000 3/20280 1000.0 0.875 0.875 1.425 0.000 0.000 0.000 3/20280 Thermal conductivity related properties were written into "kappa-m113104.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:04:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|