----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 01:46:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.026436980000001 2.026436980000001 6.430161080000000 b 2.026436980000001 -2.026436980000001 6.430161080000000 c 2.026436980000001 2.026436980000001 -6.430161080000000 Atomic positions (fractional): *1 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 2 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 *3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 *4 Pr 0.34140552987015 0.34140552987015 0.00000000000000 140.908 5 Pr 0.65859447012984 0.65859447012984 0.00000000000000 140.908 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.052873960000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.052873960000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.860322160000001 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 2 3 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 2 *5 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 3 6 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 3 *7 Pr 0.00000000000000 0.00000000000000 0.34140552987015 140.908 > 4 8 Pr 0.50000000000000 0.50000000000000 0.15859447012985 140.908 > 5 9 Pr 0.50000000000000 0.50000000000000 0.84140552987016 140.908 > 4 10 Pr 0.00000000000000 0.00000000000000 0.65859447012984 140.908 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.158621880000004 0.000000000000000 0.000000000000000 b 0.000000000000000 12.158621880000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.860322160000001 Atomic positions (fractional): *1 O 0.00000000000000 0.16666666666667 0.25000000000000 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.25000000000000 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.25000000000000 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.25000000000000 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.25000000000000 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.25000000000000 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.25000000000000 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.25000000000000 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.25000000000000 15.999 > 2 11 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 2 12 O 0.83333333333333 0.00000000000000 0.25000000000000 15.999 > 2 13 O 0.16666666666667 0.33333333333333 0.25000000000000 15.999 > 2 14 O 0.50000000000000 0.33333333333333 0.25000000000000 15.999 > 2 15 O 0.83333333333333 0.33333333333333 0.25000000000000 15.999 > 2 16 O 0.16666666666667 0.66666666666667 0.25000000000000 15.999 > 2 17 O 0.50000000000000 0.66666666666667 0.25000000000000 15.999 > 2 18 O 0.83333333333333 0.66666666666667 0.25000000000000 15.999 > 2 19 O 0.16666666666667 0.00000000000000 0.75000000000000 15.999 > 1 20 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 1 21 O 0.83333333333333 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.16666666666667 0.33333333333333 0.75000000000000 15.999 > 1 23 O 0.50000000000000 0.33333333333333 0.75000000000000 15.999 > 1 24 O 0.83333333333333 0.33333333333333 0.75000000000000 15.999 > 1 25 O 0.16666666666667 0.66666666666667 0.75000000000000 15.999 > 1 26 O 0.50000000000000 0.66666666666667 0.75000000000000 15.999 > 1 27 O 0.83333333333333 0.66666666666667 0.75000000000000 15.999 > 1 28 O 0.00000000000000 0.16666666666667 0.75000000000000 15.999 > 2 29 O 0.33333333333333 0.16666666666667 0.75000000000000 15.999 > 2 30 O 0.66666666666667 0.16666666666667 0.75000000000000 15.999 > 2 31 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 2 32 O 0.33333333333333 0.50000000000000 0.75000000000000 15.999 > 2 33 O 0.66666666666667 0.50000000000000 0.75000000000000 15.999 > 2 34 O 0.00000000000000 0.83333333333333 0.75000000000000 15.999 > 2 35 O 0.33333333333333 0.83333333333333 0.75000000000000 15.999 > 2 36 O 0.66666666666667 0.83333333333333 0.75000000000000 15.999 > 2 *37 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 3 38 Te 0.33333333333333 0.00000000000000 0.00000000000000 127.600 > 3 39 Te 0.66666666666667 0.00000000000000 0.00000000000000 127.600 > 3 40 Te 0.00000000000000 0.33333333333333 0.00000000000000 127.600 > 3 41 Te 0.33333333333333 0.33333333333333 0.00000000000000 127.600 > 3 42 Te 0.66666666666667 0.33333333333333 0.00000000000000 127.600 > 3 43 Te 0.00000000000000 0.66666666666667 0.00000000000000 127.600 > 3 44 Te 0.33333333333333 0.66666666666667 0.00000000000000 127.600 > 3 45 Te 0.66666666666667 0.66666666666667 0.00000000000000 127.600 > 3 46 Te 0.16666666666667 0.16666666666667 0.50000000000000 127.600 > 3 47 Te 0.50000000000000 0.16666666666667 0.50000000000000 127.600 > 3 48 Te 0.83333333333333 0.16666666666667 0.50000000000000 127.600 > 3 49 Te 0.16666666666667 0.50000000000000 0.50000000000000 127.600 > 3 50 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 3 51 Te 0.83333333333333 0.50000000000000 0.50000000000000 127.600 > 3 52 Te 0.16666666666667 0.83333333333333 0.50000000000000 127.600 > 3 53 Te 0.50000000000000 0.83333333333333 0.50000000000000 127.600 > 3 54 Te 0.83333333333333 0.83333333333333 0.50000000000000 127.600 > 3 *55 Pr 0.00000000000000 0.00000000000000 0.34140552987015 140.908 > 4 56 Pr 0.33333333333333 0.00000000000000 0.34140552987015 140.908 > 4 57 Pr 0.66666666666667 0.00000000000000 0.34140552987015 140.908 > 4 58 Pr 0.00000000000000 0.33333333333333 0.34140552987015 140.908 > 4 59 Pr 0.33333333333333 0.33333333333333 0.34140552987015 140.908 > 4 60 Pr 0.66666666666667 0.33333333333333 0.34140552987015 140.908 > 4 61 Pr 0.00000000000000 0.66666666666667 0.34140552987015 140.908 > 4 62 Pr 0.33333333333333 0.66666666666667 0.34140552987015 140.908 > 4 63 Pr 0.66666666666667 0.66666666666667 0.34140552987015 140.908 > 4 64 Pr 0.16666666666667 0.16666666666667 0.15859447012985 140.908 > 5 65 Pr 0.50000000000000 0.16666666666667 0.15859447012985 140.908 > 5 66 Pr 0.83333333333333 0.16666666666667 0.15859447012985 140.908 > 5 67 Pr 0.16666666666667 0.50000000000000 0.15859447012985 140.908 > 5 68 Pr 0.50000000000000 0.50000000000000 0.15859447012985 140.908 > 5 69 Pr 0.83333333333333 0.50000000000000 0.15859447012985 140.908 > 5 70 Pr 0.16666666666667 0.83333333333333 0.15859447012985 140.908 > 5 71 Pr 0.50000000000000 0.83333333333333 0.15859447012985 140.908 > 5 72 Pr 0.83333333333333 0.83333333333333 0.15859447012985 140.908 > 5 73 Pr 0.16666666666667 0.16666666666667 0.84140552987016 140.908 > 4 74 Pr 0.50000000000000 0.16666666666667 0.84140552987016 140.908 > 4 75 Pr 0.83333333333333 0.16666666666667 0.84140552987016 140.908 > 4 76 Pr 0.16666666666667 0.50000000000000 0.84140552987016 140.908 > 4 77 Pr 0.50000000000000 0.50000000000000 0.84140552987016 140.908 > 4 78 Pr 0.83333333333333 0.50000000000000 0.84140552987016 140.908 > 4 79 Pr 0.16666666666667 0.83333333333333 0.84140552987016 140.908 > 4 80 Pr 0.50000000000000 0.83333333333333 0.84140552987016 140.908 > 4 81 Pr 0.83333333333333 0.83333333333333 0.84140552987016 140.908 > 4 82 Pr 0.00000000000000 0.00000000000000 0.65859447012984 140.908 > 5 83 Pr 0.33333333333333 0.00000000000000 0.65859447012984 140.908 > 5 84 Pr 0.66666666666667 0.00000000000000 0.65859447012984 140.908 > 5 85 Pr 0.00000000000000 0.33333333333333 0.65859447012984 140.908 > 5 86 Pr 0.33333333333333 0.33333333333333 0.65859447012984 140.908 > 5 87 Pr 0.66666666666667 0.33333333333333 0.65859447012984 140.908 > 5 88 Pr 0.00000000000000 0.66666666666667 0.65859447012984 140.908 > 5 89 Pr 0.33333333333333 0.66666666666667 0.65859447012984 140.908 > 5 90 Pr 0.66666666666667 0.66666666666667 0.65859447012984 140.908 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.5856483 0.0000000 0.0000000 0.0000000 8.5856483 0.0000000 0.0000000 0.0000000 6.0977498 -------------------------- Born effective charges -------------------------- 1 O -3.0104715 0.0000000 0.0000000 0.0000000 -3.0104715 0.0000000 0.0000000 0.0000000 -2.9726567 2 O -3.0104715 0.0000000 0.0000000 0.0000000 -3.0104715 0.0000000 0.0000000 0.0000000 -2.9726567 3 Te -3.1881362 0.0000000 0.0000000 0.0000000 -3.1881362 0.0000000 0.0000000 0.0000000 -1.9124743 4 Pr 4.6045396 0.0000000 0.0000000 0.0000000 4.6045396 0.0000000 0.0000000 0.0000000 3.9288938 5 Pr 4.6045396 0.0000000 0.0000000 0.0000000 4.6045396 0.0000000 0.0000000 0.0000000 3.9288938 ---------------------------------------------------------------------------- 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: 186 Number of blocks in projector: 186 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 18 Use standard eigh solver. Tree of FC basis block matrices: - (186, 180), data: False |-- (18, 18), data: True |-- (48, 48), data: True |-- (48, 45), data: True |-- (72, 69), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.103 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.107 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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: 186 Number of blocks in projector: 186 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 18 Use standard eigh solver. Tree of FC basis block matrices: - (186, 180), data: False |-- (18, 18), data: True |-- (48, 48), data: True |-- (48, 45), data: True |-- (72, 69), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 01:46:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:46:52]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.026436980000001 2.026436980000001 6.430161080000000 b 2.026436980000001 -2.026436980000001 6.430161080000000 c 2.026436980000001 2.026436980000001 -6.430161080000000 Atomic positions (fractional): 1 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 2 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 4 Pr 0.34140552987015 0.34140552987015 0.00000000000000 140.908 5 Pr 0.65859447012984 0.65859447012984 0.00000000000000 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.158621880000004 0.000000000000000 0.000000000000000 b 0.000000000000000 12.158621880000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.860322160000001 Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.25000000000000 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.25000000000000 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.25000000000000 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.25000000000000 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.25000000000000 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.25000000000000 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.25000000000000 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.25000000000000 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.25000000000000 15.999 > 10 11 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 10 12 O 0.83333333333333 0.00000000000000 0.25000000000000 15.999 > 10 13 O 0.16666666666667 0.33333333333333 0.25000000000000 15.999 > 10 14 O 0.50000000000000 0.33333333333333 0.25000000000000 15.999 > 10 15 O 0.83333333333333 0.33333333333333 0.25000000000000 15.999 > 10 16 O 0.16666666666667 0.66666666666667 0.25000000000000 15.999 > 10 17 O 0.50000000000000 0.66666666666667 0.25000000000000 15.999 > 10 18 O 0.83333333333333 0.66666666666667 0.25000000000000 15.999 > 10 19 O 0.16666666666667 0.00000000000000 0.75000000000000 15.999 > 1 20 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 1 21 O 0.83333333333333 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.16666666666667 0.33333333333333 0.75000000000000 15.999 > 1 23 O 0.50000000000000 0.33333333333333 0.75000000000000 15.999 > 1 24 O 0.83333333333333 0.33333333333333 0.75000000000000 15.999 > 1 25 O 0.16666666666667 0.66666666666667 0.75000000000000 15.999 > 1 26 O 0.50000000000000 0.66666666666667 0.75000000000000 15.999 > 1 27 O 0.83333333333333 0.66666666666667 0.75000000000000 15.999 > 1 28 O 0.00000000000000 0.16666666666667 0.75000000000000 15.999 > 10 29 O 0.33333333333333 0.16666666666667 0.75000000000000 15.999 > 10 30 O 0.66666666666667 0.16666666666667 0.75000000000000 15.999 > 10 31 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 10 32 O 0.33333333333333 0.50000000000000 0.75000000000000 15.999 > 10 33 O 0.66666666666667 0.50000000000000 0.75000000000000 15.999 > 10 34 O 0.00000000000000 0.83333333333333 0.75000000000000 15.999 > 10 35 O 0.33333333333333 0.83333333333333 0.75000000000000 15.999 > 10 36 O 0.66666666666667 0.83333333333333 0.75000000000000 15.999 > 10 37 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 37 38 Te 0.33333333333333 0.00000000000000 0.00000000000000 127.600 > 37 39 Te 0.66666666666667 0.00000000000000 0.00000000000000 127.600 > 37 40 Te 0.00000000000000 0.33333333333333 0.00000000000000 127.600 > 37 41 Te 0.33333333333333 0.33333333333333 0.00000000000000 127.600 > 37 42 Te 0.66666666666667 0.33333333333333 0.00000000000000 127.600 > 37 43 Te 0.00000000000000 0.66666666666667 0.00000000000000 127.600 > 37 44 Te 0.33333333333333 0.66666666666667 0.00000000000000 127.600 > 37 45 Te 0.66666666666667 0.66666666666667 0.00000000000000 127.600 > 37 46 Te 0.16666666666667 0.16666666666667 0.50000000000000 127.600 > 37 47 Te 0.50000000000000 0.16666666666667 0.50000000000000 127.600 > 37 48 Te 0.83333333333333 0.16666666666667 0.50000000000000 127.600 > 37 49 Te 0.16666666666667 0.50000000000000 0.50000000000000 127.600 > 37 50 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 37 51 Te 0.83333333333333 0.50000000000000 0.50000000000000 127.600 > 37 52 Te 0.16666666666667 0.83333333333333 0.50000000000000 127.600 > 37 53 Te 0.50000000000000 0.83333333333333 0.50000000000000 127.600 > 37 54 Te 0.83333333333333 0.83333333333333 0.50000000000000 127.600 > 37 55 Pr 0.00000000000000 0.00000000000000 0.34140552987015 140.908 > 55 56 Pr 0.33333333333333 0.00000000000000 0.34140552987015 140.908 > 55 57 Pr 0.66666666666667 0.00000000000000 0.34140552987015 140.908 > 55 58 Pr 0.00000000000000 0.33333333333333 0.34140552987015 140.908 > 55 59 Pr 0.33333333333333 0.33333333333333 0.34140552987015 140.908 > 55 60 Pr 0.66666666666667 0.33333333333333 0.34140552987015 140.908 > 55 61 Pr 0.00000000000000 0.66666666666667 0.34140552987015 140.908 > 55 62 Pr 0.33333333333333 0.66666666666667 0.34140552987015 140.908 > 55 63 Pr 0.66666666666667 0.66666666666667 0.34140552987015 140.908 > 55 64 Pr 0.16666666666667 0.16666666666667 0.15859447012985 140.908 > 64 65 Pr 0.50000000000000 0.16666666666667 0.15859447012985 140.908 > 64 66 Pr 0.83333333333333 0.16666666666667 0.15859447012985 140.908 > 64 67 Pr 0.16666666666667 0.50000000000000 0.15859447012985 140.908 > 64 68 Pr 0.50000000000000 0.50000000000000 0.15859447012985 140.908 > 64 69 Pr 0.83333333333333 0.50000000000000 0.15859447012985 140.908 > 64 70 Pr 0.16666666666667 0.83333333333333 0.15859447012985 140.908 > 64 71 Pr 0.50000000000000 0.83333333333333 0.15859447012985 140.908 > 64 72 Pr 0.83333333333333 0.83333333333333 0.15859447012985 140.908 > 64 73 Pr 0.16666666666667 0.16666666666667 0.84140552987016 140.908 > 55 74 Pr 0.50000000000000 0.16666666666667 0.84140552987016 140.908 > 55 75 Pr 0.83333333333333 0.16666666666667 0.84140552987016 140.908 > 55 76 Pr 0.16666666666667 0.50000000000000 0.84140552987016 140.908 > 55 77 Pr 0.50000000000000 0.50000000000000 0.84140552987016 140.908 > 55 78 Pr 0.83333333333333 0.50000000000000 0.84140552987016 140.908 > 55 79 Pr 0.16666666666667 0.83333333333333 0.84140552987016 140.908 > 55 80 Pr 0.50000000000000 0.83333333333333 0.84140552987016 140.908 > 55 81 Pr 0.83333333333333 0.83333333333333 0.84140552987016 140.908 > 55 82 Pr 0.00000000000000 0.00000000000000 0.65859447012984 140.908 > 64 83 Pr 0.33333333333333 0.00000000000000 0.65859447012984 140.908 > 64 84 Pr 0.66666666666667 0.00000000000000 0.65859447012984 140.908 > 64 85 Pr 0.00000000000000 0.33333333333333 0.65859447012984 140.908 > 64 86 Pr 0.33333333333333 0.33333333333333 0.65859447012984 140.908 > 64 87 Pr 0.66666666666667 0.33333333333333 0.65859447012984 140.908 > 64 88 Pr 0.00000000000000 0.66666666666667 0.65859447012984 140.908 > 64 89 Pr 0.33333333333333 0.66666666666667 0.65859447012984 140.908 > 64 90 Pr 0.66666666666667 0.66666666666667 0.65859447012984 140.908 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.5856483 0.0000000 0.0000000 0.0000000 8.5856483 0.0000000 0.0000000 0.0000000 6.0977498 -------------------------- Born effective charges -------------------------- 1 O -3.0104715 0.0000000 0.0000000 0.0000000 -3.0104715 0.0000000 0.0000000 0.0000000 -2.9726567 2 O -3.0104715 0.0000000 0.0000000 0.0000000 -3.0104715 0.0000000 0.0000000 0.0000000 -2.9726567 3 Te -3.1881362 0.0000000 0.0000000 0.0000000 -3.1881362 0.0000000 0.0000000 0.0000000 -1.9124743 4 Pr 4.6045396 0.0000000 0.0000000 0.0000000 4.6045396 0.0000000 0.0000000 0.0000000 3.9288938 5 Pr 4.6045396 0.0000000 0.0000000 0.0000000 4.6045396 0.0000000 0.0000000 0.0000000 3.9288938 ---------------------------------------------------------------------------- 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[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:46:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:46:56]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: 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 -2.026436980000001 2.026436980000001 6.430161080000000 b 2.026436980000001 -2.026436980000001 6.430161080000000 c 2.026436980000001 2.026436980000001 -6.430161080000000 Atomic positions (fractional): 1 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 2 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 4 Pr 0.34140552987015 0.34140552987015 0.00000000000000 140.908 5 Pr 0.65859447012984 0.65859447012984 0.00000000000000 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.158621880000004 0.000000000000000 0.000000000000000 b 0.000000000000000 12.158621880000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.860322160000001 Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.25000000000000 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.25000000000000 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.25000000000000 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.25000000000000 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.25000000000000 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.25000000000000 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.25000000000000 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.25000000000000 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.25000000000000 15.999 > 10 11 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 10 12 O 0.83333333333333 0.00000000000000 0.25000000000000 15.999 > 10 13 O 0.16666666666667 0.33333333333333 0.25000000000000 15.999 > 10 14 O 0.50000000000000 0.33333333333333 0.25000000000000 15.999 > 10 15 O 0.83333333333333 0.33333333333333 0.25000000000000 15.999 > 10 16 O 0.16666666666667 0.66666666666667 0.25000000000000 15.999 > 10 17 O 0.50000000000000 0.66666666666667 0.25000000000000 15.999 > 10 18 O 0.83333333333333 0.66666666666667 0.25000000000000 15.999 > 10 19 O 0.16666666666667 0.00000000000000 0.75000000000000 15.999 > 1 20 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 1 21 O 0.83333333333333 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.16666666666667 0.33333333333333 0.75000000000000 15.999 > 1 23 O 0.50000000000000 0.33333333333333 0.75000000000000 15.999 > 1 24 O 0.83333333333333 0.33333333333333 0.75000000000000 15.999 > 1 25 O 0.16666666666667 0.66666666666667 0.75000000000000 15.999 > 1 26 O 0.50000000000000 0.66666666666667 0.75000000000000 15.999 > 1 27 O 0.83333333333333 0.66666666666667 0.75000000000000 15.999 > 1 28 O 0.00000000000000 0.16666666666667 0.75000000000000 15.999 > 10 29 O 0.33333333333333 0.16666666666667 0.75000000000000 15.999 > 10 30 O 0.66666666666667 0.16666666666667 0.75000000000000 15.999 > 10 31 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 10 32 O 0.33333333333333 0.50000000000000 0.75000000000000 15.999 > 10 33 O 0.66666666666667 0.50000000000000 0.75000000000000 15.999 > 10 34 O 0.00000000000000 0.83333333333333 0.75000000000000 15.999 > 10 35 O 0.33333333333333 0.83333333333333 0.75000000000000 15.999 > 10 36 O 0.66666666666667 0.83333333333333 0.75000000000000 15.999 > 10 37 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 37 38 Te 0.33333333333333 0.00000000000000 0.00000000000000 127.600 > 37 39 Te 0.66666666666667 0.00000000000000 0.00000000000000 127.600 > 37 40 Te 0.00000000000000 0.33333333333333 0.00000000000000 127.600 > 37 41 Te 0.33333333333333 0.33333333333333 0.00000000000000 127.600 > 37 42 Te 0.66666666666667 0.33333333333333 0.00000000000000 127.600 > 37 43 Te 0.00000000000000 0.66666666666667 0.00000000000000 127.600 > 37 44 Te 0.33333333333333 0.66666666666667 0.00000000000000 127.600 > 37 45 Te 0.66666666666667 0.66666666666667 0.00000000000000 127.600 > 37 46 Te 0.16666666666667 0.16666666666667 0.50000000000000 127.600 > 37 47 Te 0.50000000000000 0.16666666666667 0.50000000000000 127.600 > 37 48 Te 0.83333333333333 0.16666666666667 0.50000000000000 127.600 > 37 49 Te 0.16666666666667 0.50000000000000 0.50000000000000 127.600 > 37 50 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 37 51 Te 0.83333333333333 0.50000000000000 0.50000000000000 127.600 > 37 52 Te 0.16666666666667 0.83333333333333 0.50000000000000 127.600 > 37 53 Te 0.50000000000000 0.83333333333333 0.50000000000000 127.600 > 37 54 Te 0.83333333333333 0.83333333333333 0.50000000000000 127.600 > 37 55 Pr 0.00000000000000 0.00000000000000 0.34140552987015 140.908 > 55 56 Pr 0.33333333333333 0.00000000000000 0.34140552987015 140.908 > 55 57 Pr 0.66666666666667 0.00000000000000 0.34140552987015 140.908 > 55 58 Pr 0.00000000000000 0.33333333333333 0.34140552987015 140.908 > 55 59 Pr 0.33333333333333 0.33333333333333 0.34140552987015 140.908 > 55 60 Pr 0.66666666666667 0.33333333333333 0.34140552987015 140.908 > 55 61 Pr 0.00000000000000 0.66666666666667 0.34140552987015 140.908 > 55 62 Pr 0.33333333333333 0.66666666666667 0.34140552987015 140.908 > 55 63 Pr 0.66666666666667 0.66666666666667 0.34140552987015 140.908 > 55 64 Pr 0.16666666666667 0.16666666666667 0.15859447012985 140.908 > 64 65 Pr 0.50000000000000 0.16666666666667 0.15859447012985 140.908 > 64 66 Pr 0.83333333333333 0.16666666666667 0.15859447012985 140.908 > 64 67 Pr 0.16666666666667 0.50000000000000 0.15859447012985 140.908 > 64 68 Pr 0.50000000000000 0.50000000000000 0.15859447012985 140.908 > 64 69 Pr 0.83333333333333 0.50000000000000 0.15859447012985 140.908 > 64 70 Pr 0.16666666666667 0.83333333333333 0.15859447012985 140.908 > 64 71 Pr 0.50000000000000 0.83333333333333 0.15859447012985 140.908 > 64 72 Pr 0.83333333333333 0.83333333333333 0.15859447012985 140.908 > 64 73 Pr 0.16666666666667 0.16666666666667 0.84140552987016 140.908 > 55 74 Pr 0.50000000000000 0.16666666666667 0.84140552987016 140.908 > 55 75 Pr 0.83333333333333 0.16666666666667 0.84140552987016 140.908 > 55 76 Pr 0.16666666666667 0.50000000000000 0.84140552987016 140.908 > 55 77 Pr 0.50000000000000 0.50000000000000 0.84140552987016 140.908 > 55 78 Pr 0.83333333333333 0.50000000000000 0.84140552987016 140.908 > 55 79 Pr 0.16666666666667 0.83333333333333 0.84140552987016 140.908 > 55 80 Pr 0.50000000000000 0.83333333333333 0.84140552987016 140.908 > 55 81 Pr 0.83333333333333 0.83333333333333 0.84140552987016 140.908 > 55 82 Pr 0.00000000000000 0.00000000000000 0.65859447012984 140.908 > 64 83 Pr 0.33333333333333 0.00000000000000 0.65859447012984 140.908 > 64 84 Pr 0.66666666666667 0.00000000000000 0.65859447012984 140.908 > 64 85 Pr 0.00000000000000 0.33333333333333 0.65859447012984 140.908 > 64 86 Pr 0.33333333333333 0.33333333333333 0.65859447012984 140.908 > 64 87 Pr 0.66666666666667 0.33333333333333 0.65859447012984 140.908 > 64 88 Pr 0.00000000000000 0.66666666666667 0.65859447012984 140.908 > 64 89 Pr 0.33333333333333 0.66666666666667 0.65859447012984 140.908 > 64 90 Pr 0.66666666666667 0.66666666666667 0.65859447012984 140.908 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.5856483 0.0000000 0.0000000 0.0000000 8.5856483 0.0000000 0.0000000 0.0000000 6.0977498 -------------------------- Born effective charges -------------------------- 1 O -3.0104715 0.0000000 0.0000000 0.0000000 -3.0104715 0.0000000 0.0000000 0.0000000 -2.9726567 2 O -3.0104715 0.0000000 0.0000000 0.0000000 -3.0104715 0.0000000 0.0000000 0.0000000 -2.9726567 3 Te -3.1881362 0.0000000 0.0000000 0.0000000 -3.1881362 0.0000000 0.0000000 0.0000000 -1.9124743 4 Pr 4.6045396 0.0000000 0.0000000 0.0000000 4.6045396 0.0000000 0.0000000 0.0000000 3.9288938 5 Pr 4.6045396 0.0000000 0.0000000 0.0000000 4.6045396 0.0000000 0.0000000 0.0000000 3.9288938 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 4 12 24 ] Grid generation matrix: [ 0 12 12 ] [ 12 0 12 ] [ 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: 0.88, Number of G-points: 287, Lambda: 0.25 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/126) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 2.193 ( 0.000 0.000 0.000) 0.000 2.193 ( 0.000 0.000 0.000) 0.000 2.952 ( 0.000 0.000 0.000) 0.000 3.719 ( 0.000 0.000 0.000) 0.000 3.719 ( 0.000 0.000 0.000) 0.000 5.870 ( 0.000 0.000 0.000) 0.000 10.321 ( 0.000 0.000 0.000) 0.000 10.539 ( 0.000 0.000 0.000) 0.000 10.539 ( 0.000 0.000 0.000) 0.000 12.651 ( 0.000 0.000 0.000) 0.000 14.148 ( 0.000 0.000 0.000) 0.000 14.148 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/126) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 20.945 0.000 11.599) 23.942 1.356 ( 7.385 0.000 4.006) 8.402 2.318 ( 10.074 0.000 -2.929) 10.492 2.544 ( 23.849 0.000 0.425) 23.852 2.840 ( -3.984 -0.000 1.582) 4.287 3.041 ( 6.597 0.000 -13.740) 15.242 3.565 ( -5.086 -0.000 0.318) 5.096 4.760 ( 20.510 0.000 8.821) 22.326 5.600 ( -0.605 0.000 -3.096) 3.154 10.210 ( -0.198 -0.000 0.831) 0.854 11.139 ( 17.905 0.000 0.793) 17.923 11.824 ( -21.372 -0.000 10.496) 23.810 13.682 ( -14.555 -0.000 0.220) 14.556 13.884 ( 14.259 0.000 -14.546) 20.370 14.654 ( 2.294 0.000 2.623) 3.484 ======================= Grid point 2 (3/126) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( 0.000 0.000 0.000) 0.000 2.471 ( 0.000 0.000 0.000) 0.000 2.631 ( 0.000 0.000 0.000) 0.000 2.809 ( -0.000 -0.000 0.000) 0.000 3.068 ( -0.000 -0.000 0.000) 0.000 3.104 ( 0.000 0.000 0.000) 0.000 3.113 ( 0.000 0.000 0.000) 0.000 5.541 ( 0.000 -0.000 0.000) 0.000 5.941 ( 0.000 0.000 0.000) 0.000 10.682 ( -0.000 -0.000 0.000) 0.000 10.711 ( 0.000 0.000 -0.000) 0.000 12.487 ( 0.004 0.000 -0.000) 0.004 12.487 ( -0.004 -0.000 0.000) 0.004 14.387 ( 0.000 0.000 -0.000) 0.000 14.402 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 5 (4/126) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( 12.506 12.506 0.000) 17.686 0.747 ( 18.231 18.231 0.000) 25.783 1.340 ( 28.240 28.240 0.000) 39.938 2.199 ( 0.622 0.622 0.000) 0.879 2.908 ( -1.878 -1.878 0.000) 2.656 3.088 ( 4.723 4.723 0.000) 6.679 3.780 ( 2.492 2.492 0.000) 3.524 3.930 ( 9.633 9.633 0.000) 13.623 5.781 ( -3.643 -3.643 0.000) 5.152 10.268 ( -2.422 -2.422 0.000) 3.425 10.512 ( -1.490 -1.490 0.000) 2.108 12.353 ( -12.296 -12.296 0.000) 17.389 13.739 ( 13.497 13.497 0.000) 19.088 13.938 ( -10.150 -10.150 0.000) 14.354 14.439 ( 11.829 11.829 0.000) 16.728 ======================= Grid point 6 (5/126) ======================= q-point: ( 0.00 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( 0.445 12.744 1.200) 12.808 1.814 ( 21.014 3.225 6.873) 22.344 2.559 ( 15.263 -0.697 -2.582) 15.496 2.737 ( -3.608 -0.916 -0.705) 3.788 2.826 ( 7.066 -2.576 0.774) 7.560 3.247 ( 2.985 6.807 -10.163) 12.591 3.579 ( -7.210 11.658 2.230) 13.887 5.143 ( 15.432 1.127 9.013) 17.907 5.691 ( 7.295 2.042 -3.477) 8.335 10.203 ( 4.218 -4.883 1.038) 6.535 11.239 ( 16.263 -23.316 -0.116) 28.427 11.322 ( -16.237 -8.903 5.788) 19.401 13.045 ( -19.590 -24.705 0.353) 31.531 14.431 ( 11.105 23.051 -9.806) 27.401 14.879 ( -1.567 17.995 -0.221) 18.064 ======================= Grid point 7 (6/126) ======================= q-point: ( 0.00 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( 1.749 12.169 -0.712) 12.314 2.317 ( -14.720 2.095 -5.204) 15.752 2.602 ( 0.073 0.158 4.526) 4.530 2.788 ( -6.877 -1.819 3.254) 7.822 2.951 ( -2.338 -0.216 -4.282) 4.883 3.138 ( -2.578 8.131 4.732) 9.754 3.438 ( 8.703 12.331 -0.686) 15.108 5.526 ( -4.298 1.627 -4.270) 6.273 5.811 ( -10.004 -0.735 0.918) 10.073 10.371 ( -9.732 -5.870 -0.966) 11.406 10.989 ( 19.987 -7.389 -3.317) 21.566 11.684 ( -22.239 -27.642 0.238) 35.479 12.621 ( 22.173 -26.929 -0.384) 34.885 14.466 ( -11.354 23.673 8.645) 27.642 14.799 ( 4.972 19.891 -0.481) 20.509 ======================= Grid point 8 (7/126) ======================= q-point: ( 0.00 -0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( -14.852 5.236 -16.978) 23.157 1.225 ( -18.952 11.688 -5.312) 22.891 1.964 ( -21.872 7.509 -3.353) 23.367 2.235 ( -8.456 2.433 1.682) 8.959 2.858 ( -3.709 2.863 2.693) 5.404 3.007 ( -1.142 2.042 12.960) 13.169 3.822 ( 4.787 13.844 -4.156) 15.226 4.322 ( -21.325 -0.064 -4.964) 21.896 5.651 ( 3.596 -1.122 3.966) 5.470 10.214 ( 2.937 -2.807 -0.634) 4.112 10.607 ( -9.347 -14.370 -0.248) 17.145 12.143 ( 13.202 -4.805 -10.360) 17.456 13.701 ( 11.690 -14.883 0.874) 18.945 13.886 ( -9.156 15.109 11.255) 20.947 14.751 ( -5.956 12.118 -5.962) 14.760 ======================= Grid point 9 (8/126) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 15.369 15.369 0.000) 21.736 1.494 ( 17.857 17.857 0.000) 25.254 2.178 ( 12.268 12.268 0.000) 17.349 2.277 ( 3.446 3.446 0.000) 4.874 2.819 ( -2.277 -2.277 0.000) 3.220 3.381 ( 8.488 8.488 0.000) 12.003 3.880 ( 2.015 2.015 0.000) 2.850 4.440 ( 14.282 14.282 0.000) 20.198 5.666 ( -0.631 -0.631 0.000) 0.892 10.125 ( -4.683 -4.683 0.000) 6.622 10.415 ( -2.943 -2.943 0.000) 4.161 11.768 ( -15.561 -15.561 0.000) 22.006 13.325 ( -19.418 -19.418 0.000) 27.462 14.441 ( 19.103 19.103 0.000) 27.016 14.969 ( 12.940 12.940 0.000) 18.299 ======================= Grid point 10 (9/126) ======================= q-point: ( 0.00 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.876 ( -1.210 17.441 -0.124) 17.484 2.309 ( 16.797 6.424 3.662) 18.353 2.653 ( -2.536 -0.163 -0.579) 2.606 2.823 ( 1.016 0.295 0.668) 1.252 2.908 ( 11.189 -0.186 -2.816) 11.539 3.436 ( 0.674 10.791 -4.813) 11.835 3.671 ( -8.362 12.279 3.797) 15.334 5.464 ( 9.441 5.573 5.317) 12.184 5.886 ( 5.414 1.334 -3.483) 6.575 10.172 ( 9.181 -11.640 0.668) 14.840 10.718 ( -16.437 -13.644 1.939) 21.449 11.061 ( 19.488 -30.742 -0.109) 36.398 11.978 ( -23.907 -32.776 0.190) 40.569 15.127 ( 6.239 24.814 -5.309) 26.132 15.236 ( -4.221 21.247 0.107) 21.663 ======================= Grid point 11 (10/126) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.876 ( -2.858 13.706 -1.394) 14.070 2.110 ( -11.994 9.704 -7.881) 17.324 2.510 ( -13.793 4.584 4.008) 15.078 2.667 ( -0.469 -1.792 3.289) 3.775 2.811 ( -7.170 -2.371 -3.244) 8.219 3.285 ( -4.645 11.088 5.291) 13.135 3.936 ( 9.972 15.640 -3.703) 18.915 5.317 ( -17.637 0.117 -6.477) 18.789 5.666 ( -5.951 4.214 5.239) 8.979 10.078 ( -2.427 -10.111 -1.494) 10.505 10.697 ( -14.710 -24.003 0.405) 28.154 11.211 ( 23.664 -15.732 -6.835) 29.226 12.470 ( 23.111 -30.431 -0.484) 38.216 14.747 ( -14.644 26.814 11.654) 32.699 15.240 ( -1.870 17.611 1.708) 17.792 ======================= Grid point 13 (11/126) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( 17.124 17.124 0.000) 24.217 2.163 ( 13.461 13.461 0.000) 19.037 2.479 ( 4.293 4.293 0.000) 6.072 2.494 ( 7.419 7.419 0.000) 10.493 2.731 ( -1.922 -1.922 0.000) 2.718 3.656 ( 4.588 4.588 0.000) 6.488 3.938 ( 0.850 0.850 0.000) 1.202 5.046 ( 14.675 14.675 0.000) 20.753 5.772 ( 4.971 4.971 0.000) 7.030 9.878 ( -7.026 -7.026 0.000) 9.936 10.289 ( -3.231 -3.231 0.000) 4.569 11.085 ( -17.646 -17.646 0.000) 24.955 12.375 ( -26.130 -26.130 0.000) 36.954 15.203 ( 17.027 17.027 0.000) 24.080 15.456 ( 10.449 10.449 0.000) 14.777 ======================= Grid point 14 (12/126) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.208 ( -0.672 16.063 0.060) 16.077 2.568 ( -0.571 -1.229 0.133) 1.362 2.750 ( 1.141 5.984 -0.762) 6.140 2.830 ( 2.040 7.142 3.528) 8.223 3.060 ( 0.362 2.848 -4.969) 5.738 3.676 ( -5.370 8.379 1.582) 10.077 3.828 ( 6.103 11.643 0.302) 13.150 5.747 ( 2.986 8.790 2.165) 9.532 5.914 ( -3.929 0.354 -2.056) 4.449 10.085 ( -5.434 -17.484 -0.324) 18.312 10.119 ( 7.695 -17.609 0.365) 19.220 10.846 ( 15.853 -28.653 0.093) 32.746 10.865 ( -15.415 -27.774 -0.086) 31.765 15.545 ( -6.474 19.036 2.161) 20.222 15.654 ( 0.838 18.647 -2.203) 18.796 ======================= Grid point 15 (13/126) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.900 ( -11.926 11.926 -7.253) 18.360 2.223 ( -12.288 12.288 -2.770) 17.597 2.453 ( -8.107 8.107 2.036) 11.644 2.522 ( -3.071 3.071 -1.350) 4.548 2.722 ( -0.157 0.157 0.932) 0.958 3.356 ( -8.813 8.813 6.138) 13.893 4.297 ( 0.918 -0.918 -9.546) 9.634 5.039 ( -14.677 14.677 0.286) 20.758 5.661 ( -5.044 5.044 4.724) 8.556 9.909 ( 7.544 -7.544 -1.240) 10.741 10.293 ( 2.356 -2.356 -0.197) 3.338 11.299 ( 22.655 -22.655 -8.710) 33.202 12.386 ( 26.389 -26.389 -0.445) 37.322 14.883 ( -20.870 20.870 12.828) 32.182 15.405 ( -9.878 9.878 2.450) 14.183 ======================= Grid point 17 (14/126) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.401 ( 13.775 13.775 0.000) 19.481 2.533 ( 5.545 5.545 0.000) 7.841 2.623 ( 3.139 3.139 0.000) 4.440 2.688 ( 1.746 1.746 0.000) 2.469 2.880 ( 9.596 9.596 0.000) 13.571 3.832 ( 4.844 4.844 0.000) 6.851 3.952 ( -0.318 -0.318 0.000) 0.449 5.609 ( 12.286 12.286 0.000) 17.375 5.964 ( 3.322 3.322 0.000) 4.698 9.600 ( -5.760 -5.760 0.000) 8.145 10.136 ( -4.341 -4.341 0.000) 6.139 10.336 ( -18.154 -18.154 0.000) 25.673 11.255 ( -27.031 -27.031 0.000) 38.227 15.793 ( 11.432 11.432 0.000) 16.167 15.816 ( 7.008 7.008 0.000) 9.910 ======================= Grid point 18 (15/126) ======================= q-point: ( 0.00 -0.75 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.476 ( -1.960 10.464 0.367) 10.652 2.534 ( -0.269 1.003 1.007) 1.447 2.699 ( -6.332 1.045 0.132) 6.419 3.074 ( -4.530 6.505 -4.792) 9.263 3.136 ( -5.638 13.987 -1.106) 15.121 3.654 ( -5.199 2.616 3.952) 7.035 4.174 ( 8.118 2.977 -2.399) 8.973 5.794 ( -9.796 5.052 0.435) 11.030 5.930 ( -3.070 7.592 1.117) 8.265 9.583 ( -3.400 -12.440 0.064) 12.896 10.063 ( 17.576 -18.841 -1.166) 25.793 10.195 ( -3.660 -12.462 -1.065) 13.031 10.720 ( 22.945 -26.268 0.395) 34.881 15.727 ( -9.761 14.453 3.886) 17.868 15.920 ( -5.031 11.486 -0.444) 12.547 ======================= Grid point 21 (16/126) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.539 ( -0.828 -0.828 0.000) 1.172 2.690 ( 2.346 2.346 0.000) 3.317 2.739 ( 2.290 2.290 0.000) 3.238 3.152 ( 14.154 14.154 0.000) 20.016 3.181 ( 4.803 4.803 0.000) 6.793 3.885 ( -3.377 -3.377 0.000) 4.776 4.056 ( 5.304 5.304 0.000) 7.501 6.019 ( 7.191 7.191 0.000) 10.169 6.021 ( -0.160 -0.160 0.000) 0.226 9.444 ( -1.747 -1.747 0.000) 2.470 9.676 ( -12.648 -12.648 0.000) 17.887 9.944 ( -4.494 -4.494 0.000) 6.356 10.288 ( -18.172 -18.172 0.000) 25.699 16.032 ( 3.477 3.477 0.000) 4.917 16.139 ( 5.440 5.440 0.000) 7.694 ======================= Grid point 25 (17/126) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.517 ( 0.000 0.000 0.000) 0.000 2.737 ( 0.000 0.000 0.000) 0.000 2.790 ( 0.000 0.000 0.000) 0.000 3.278 ( 0.000 0.000 0.000) 0.000 3.635 ( -0.000 -0.000 0.000) 0.000 3.639 ( 0.000 0.000 0.000) 0.000 4.183 ( 0.000 0.000 0.000) 0.000 6.006 ( 0.000 0.000 0.000) 0.000 6.171 ( 0.000 0.000 0.000) 0.000 9.399 ( 0.000 0.000 0.000) 0.000 9.423 ( 0.000 0.000 0.000) 0.000 9.833 ( 0.000 0.000 0.000) 0.000 9.893 ( 0.000 0.000 0.000) 0.000 16.103 ( 0.000 0.000 0.000) 0.000 16.249 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 51 (18/126) ======================= q-point: ( 0.04 -0.04 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.332 ( -17.667 -0.000 -0.000) 17.667 0.557 ( -25.768 -0.000 -0.000) 25.768 0.974 ( -46.142 -0.000 -0.000) 46.142 2.194 ( -0.271 -0.000 -0.000) 0.271 2.930 ( 1.919 0.000 0.000) 1.919 3.022 ( -2.628 -0.000 -0.000) 2.628 3.702 ( 1.711 0.000 0.000) 1.711 3.874 ( -14.069 -0.000 -0.000) 14.069 5.822 ( 4.467 0.000 0.000) 4.467 10.296 ( 2.331 0.000 0.000) 2.331 10.608 ( -6.690 -0.000 -0.000) 6.690 12.488 ( 14.446 0.000 0.000) 14.446 13.535 ( -8.558 -0.000 -0.000) 8.558 14.094 ( 5.211 0.000 0.000) 5.211 14.258 ( -9.300 -0.000 -0.000) 9.300 ======================= Grid point 52 (19/126) ======================= q-point: ( 0.04 0.21 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( 15.998 0.000 18.525) 24.477 1.092 ( 17.974 0.000 6.291) 19.043 1.908 ( 36.453 0.000 4.572) 36.738 2.184 ( 3.198 0.000 -3.798) 4.965 2.800 ( 9.387 0.000 -10.079) 13.773 3.021 ( -6.209 -0.000 -3.422) 7.090 3.652 ( -3.386 -0.000 0.260) 3.396 4.331 ( 20.311 0.000 7.064) 21.505 5.665 ( -4.770 -0.000 -4.249) 6.388 10.244 ( -2.632 -0.000 0.530) 2.685 10.821 ( 12.800 0.000 0.993) 12.839 12.150 ( -3.627 -0.000 1.663) 3.990 13.674 ( 0.288 0.000 -6.942) 6.948 13.937 ( -10.106 -0.000 0.122) 10.106 14.588 ( 2.692 0.000 9.698) 10.064 ======================= Grid point 53 (20/126) ======================= q-point: ( 0.04 0.46 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( -1.959 -0.000 1.098) 2.246 2.300 ( 14.986 0.000 4.824) 15.743 2.604 ( -1.107 -0.000 -4.571) 4.703 2.831 ( 13.571 0.000 -1.321) 13.635 2.912 ( -4.481 -0.000 0.986) 4.588 3.075 ( 3.723 0.000 -4.349) 5.725 3.292 ( -8.784 -0.000 0.671) 8.810 5.509 ( 3.224 0.000 3.773) 4.963 5.821 ( 11.000 0.000 0.320) 11.004 10.431 ( 10.236 0.000 0.904) 10.276 11.065 ( -20.412 -0.000 3.556) 20.720 12.015 ( 22.854 0.000 0.338) 22.857 12.942 ( -21.179 -0.000 0.276) 21.181 14.178 ( 12.094 0.000 -9.595) 15.438 14.553 ( -6.289 -0.000 0.791) 6.339 ======================= Grid point 54 (21/126) ======================= q-point: ( 0.04 -0.29 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( -0.280 0.000 -1.969) 1.989 1.787 ( -22.148 -0.000 -6.694) 23.138 2.574 ( -13.808 -0.000 1.637) 13.905 2.747 ( 4.344 0.000 1.024) 4.463 2.854 ( -6.467 -0.000 -0.565) 6.492 3.174 ( -5.255 -0.000 11.074) 12.257 3.442 ( 6.893 0.000 -0.399) 6.904 5.134 ( -14.957 -0.000 -10.556) 18.307 5.670 ( -7.578 -0.000 3.506) 8.350 10.254 ( -4.767 -0.000 -0.987) 4.868 11.388 ( 20.201 0.000 -5.977) 21.066 11.547 ( -21.469 -0.000 -0.529) 21.475 13.343 ( 18.281 0.000 -0.260) 18.283 14.155 ( -11.352 -0.000 10.835) 15.693 14.653 ( 2.725 0.000 -0.307) 2.742 ======================= Grid point 56 (22/126) ======================= q-point: ( 0.04 0.21 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( 19.435 3.705 9.812) 22.085 1.517 ( 8.683 13.526 4.437) 16.674 2.259 ( 12.676 -2.366 -2.466) 13.129 2.569 ( 17.545 0.088 0.826) 17.564 2.817 ( -3.956 -1.941 0.767) 4.473 3.136 ( 7.314 8.702 -13.848) 17.916 3.713 ( -5.887 12.689 3.105) 14.329 4.763 ( 20.795 0.633 7.247) 22.031 5.611 ( 0.442 1.169 -3.097) 3.340 10.171 ( -0.716 -3.765 0.931) 3.944 10.873 ( 15.920 -20.999 -0.024) 26.351 11.749 ( -21.659 -7.757 10.767) 25.401 13.413 ( -16.074 -21.505 0.305) 26.850 14.163 ( 14.598 22.789 -13.440) 30.217 14.857 ( 3.562 15.637 1.301) 16.090 ======================= Grid point 57 (23/126) ======================= q-point: ( 0.04 -0.54 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 0.000 12.383 0.000) 12.383 2.492 ( 0.000 2.476 0.000) 2.476 2.622 ( 0.000 -0.780 0.000) 0.780 2.792 ( -0.000 -0.695 0.000) 0.695 3.016 ( 0.000 -3.118 0.000) 3.118 3.193 ( -0.000 10.730 0.000) 10.730 3.301 ( 0.000 11.959 0.000) 11.959 5.568 ( 0.000 2.591 0.000) 2.591 5.922 ( 0.000 -1.673 0.000) 1.673 10.611 ( -0.000 -6.913 0.000) 6.913 10.644 ( 0.000 -6.483 0.000) 6.483 12.151 ( 0.000 -28.306 -0.000) 28.306 12.156 ( -0.000 -27.864 0.000) 27.864 14.658 ( 0.000 22.124 -0.000) 22.124 14.671 ( -0.000 22.012 0.000) 22.012 ======================= Grid point 60 (24/126) ======================= q-point: ( 0.04 -0.04 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 7.267 19.786 -0.000) 21.079 1.171 ( 12.497 19.828 -0.000) 23.438 1.932 ( 8.056 25.597 -0.000) 26.835 2.254 ( 1.542 6.942 -0.000) 7.111 2.861 ( -1.707 -2.619 0.000) 3.126 3.194 ( 8.445 5.499 0.000) 10.077 3.754 ( 8.399 -3.343 0.000) 9.040 4.266 ( 3.271 19.965 -0.000) 20.231 5.692 ( -1.415 -4.284 0.000) 4.512 10.207 ( -2.926 -3.105 0.000) 4.267 10.605 ( -14.066 9.548 -0.000) 17.001 12.028 ( -9.123 -18.219 0.000) 20.376 13.706 ( -17.130 -12.670 -0.000) 21.306 14.024 ( 20.026 14.136 0.000) 24.512 14.674 ( 14.879 10.231 0.000) 18.057 ======================= Grid point 61 (25/126) ======================= q-point: ( 0.04 0.21 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( 9.733 12.554 0.485) 15.892 1.970 ( 9.542 13.570 5.948) 17.623 2.577 ( 16.312 2.935 -2.591) 16.776 2.708 ( -1.482 -1.960 -1.020) 2.661 2.762 ( 6.692 -3.038 1.637) 7.529 3.424 ( 1.610 9.529 -8.483) 12.859 3.840 ( -7.804 11.993 6.057) 15.538 5.200 ( 16.083 4.940 4.932) 17.533 5.754 ( 6.382 3.992 -3.371) 8.248 10.052 ( 2.643 -9.924 1.050) 10.324 10.704 ( 14.638 -24.463 -0.305) 28.509 11.092 ( -19.425 -14.197 4.850) 24.544 12.462 ( -22.927 -30.257 0.330) 37.964 14.951 ( 11.067 25.133 -8.311) 28.691 15.267 ( 1.267 18.167 -0.940) 18.235 ======================= Grid point 62 (26/126) ======================= q-point: ( 0.04 -0.54 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.874 ( 1.077 16.684 0.068) 16.719 2.398 ( -13.668 5.524 -5.036) 15.579 2.620 ( 0.234 1.565 2.911) 3.313 2.784 ( -6.173 1.961 4.315) 7.782 2.917 ( -3.489 -2.141 -4.013) 5.733 3.363 ( -4.146 12.125 2.722) 13.100 3.727 ( 10.050 14.366 -1.984) 17.644 5.577 ( -7.500 3.348 -4.921) 9.575 5.807 ( -6.733 0.792 3.638) 7.694 10.189 ( -8.423 -11.835 -0.958) 14.558 10.766 ( 18.874 -14.102 -2.773) 23.723 11.057 ( -19.405 -30.321 0.265) 36.000 11.983 ( 24.040 -33.028 -0.267) 40.852 14.996 ( -9.809 25.718 7.467) 28.520 15.237 ( 2.050 21.014 -0.103) 21.114 ======================= Grid point 63 (27/126) ======================= q-point: ( 0.04 -0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( -12.558 12.558 -12.888) 21.943 1.531 ( -17.137 17.137 -3.638) 24.506 2.205 ( -11.476 11.476 -2.910) 16.488 2.261 ( -3.648 3.648 1.640) 5.414 2.836 ( 2.962 -2.962 -1.269) 4.377 3.165 ( -10.064 10.064 16.753) 21.982 4.038 ( -2.664 2.664 -11.296) 11.908 4.436 ( -14.305 14.305 0.364) 20.234 5.632 ( 0.356 -0.356 3.411) 3.448 10.135 ( 4.536 -4.536 -0.971) 6.488 10.413 ( 3.097 -3.097 0.208) 4.385 11.905 ( 16.937 -16.937 -13.215) 27.356 13.329 ( 19.387 -19.387 -0.406) 27.421 14.285 ( -20.342 20.342 14.390) 32.166 14.997 ( -11.000 11.000 -1.884) 15.670 ======================= Grid point 64 (28/126) ======================= q-point: ( 0.04 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 11.403 20.445 -0.000) 23.410 1.820 ( 18.022 10.696 0.000) 20.957 2.309 ( 5.553 8.718 -0.000) 10.337 2.525 ( -2.933 13.677 -0.000) 13.988 2.769 ( -1.790 -2.522 0.000) 3.093 3.513 ( 9.230 4.043 0.000) 10.077 3.851 ( 7.618 -3.816 0.000) 8.520 4.795 ( 8.882 18.422 -0.000) 20.451 5.686 ( 3.193 2.911 0.000) 4.321 10.043 ( -7.589 -2.579 -0.000) 8.015 10.473 ( -15.249 7.707 -0.000) 17.085 11.415 ( -13.893 -18.170 0.000) 22.872 12.910 ( -25.712 -21.015 -0.000) 33.208 14.789 ( 22.882 14.601 0.000) 27.144 15.184 ( 15.722 7.617 0.000) 17.470 ======================= Grid point 65 (29/126) ======================= q-point: ( 0.04 0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.227 ( -0.892 16.106 -0.797) 16.150 2.472 ( 11.934 7.760 1.729) 14.340 2.666 ( 0.912 2.456 0.241) 2.631 2.810 ( 2.842 -0.975 2.424) 3.861 2.954 ( 9.989 4.751 -2.607) 11.364 3.659 ( 2.738 10.024 -3.944) 11.114 3.887 ( -7.032 8.233 5.483) 12.137 5.617 ( 9.652 9.117 2.011) 13.429 5.928 ( 2.172 2.697 -2.801) 4.453 9.884 ( 7.547 -15.659 0.322) 17.386 10.385 ( -16.104 -18.196 1.610) 24.352 10.505 ( 12.960 -22.351 0.467) 25.841 11.320 ( -24.275 -30.499 -0.097) 38.981 15.588 ( 5.570 19.453 -4.529) 20.735 15.627 ( -1.194 16.393 0.005) 16.436 ======================= Grid point 66 (30/126) ======================= q-point: ( 0.04 -0.54 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.140 ( -9.108 12.311 -1.680) 15.406 2.353 ( -4.150 12.246 -3.396) 13.369 2.620 ( -3.045 -2.504 2.262) 4.545 2.668 ( -12.745 10.334 1.136) 16.447 2.783 ( -5.787 0.137 -3.914) 6.988 3.496 ( -5.107 8.957 4.627) 11.302 4.177 ( 8.768 6.549 -7.022) 13.003 5.384 ( -16.541 6.938 -1.440) 17.995 5.770 ( -5.219 5.655 4.610) 8.971 9.823 ( 0.438 -13.268 -0.886) 13.304 10.328 ( -5.448 -11.901 -0.659) 13.105 10.836 ( 21.744 -20.125 -4.939) 30.037 11.844 ( 26.243 -29.979 -0.184) 39.843 15.243 ( -14.226 20.961 9.743) 27.142 15.563 ( -5.431 13.528 1.883) 14.698 ======================= Grid point 68 (31/126) ======================= q-point: ( 0.04 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.095 ( 14.163 18.831 -0.000) 23.563 2.272 ( 16.444 -0.789 0.000) 16.463 2.651 ( -1.731 11.256 -0.000) 11.388 2.691 ( -1.025 -1.900 0.000) 2.159 2.715 ( 4.952 11.892 -0.000) 12.882 3.710 ( 7.087 1.055 0.000) 7.165 3.905 ( 5.019 -3.598 0.000) 6.175 5.352 ( 11.928 14.071 -0.000) 18.446 5.879 ( 4.631 5.000 -0.000) 6.815 9.800 ( -12.387 -0.035 -0.000) 12.387 10.312 ( -13.351 5.199 -0.000) 14.328 10.714 ( -17.839 -17.892 0.000) 25.265 11.839 ( -29.569 -25.871 -0.000) 39.289 15.485 ( 18.606 10.407 0.000) 21.319 15.606 ( 13.359 4.082 0.000) 13.968 ======================= Grid point 69 (32/126) ======================= q-point: ( 0.04 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.501 ( -0.950 12.034 0.161) 12.072 2.545 ( -0.657 -0.897 0.348) 1.165 2.782 ( -1.048 -0.249 -0.094) 1.081 3.068 ( 5.952 12.626 -1.016) 13.995 3.171 ( 1.048 7.739 -0.468) 7.824 3.779 ( -5.670 1.603 1.273) 6.028 4.028 ( 4.999 7.759 0.066) 9.230 5.933 ( 1.018 8.105 -0.231) 8.172 5.950 ( -3.101 3.410 0.010) 4.609 9.731 ( -8.463 -15.696 0.188) 17.833 9.760 ( 9.781 -16.058 -0.161) 18.803 10.331 ( 14.165 -21.291 0.718) 25.583 10.368 ( -13.262 -20.644 -0.715) 24.547 15.871 ( -4.188 12.544 2.080) 13.388 15.974 ( -0.090 12.440 -2.094) 12.616 ======================= Grid point 72 (33/126) ======================= q-point: ( 0.04 -0.04 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.528 ( 11.648 -1.621 0.000) 11.760 2.549 ( 0.420 1.111 -0.000) 1.187 2.749 ( -1.673 4.700 -0.000) 4.989 2.847 ( 14.274 12.559 0.000) 19.013 3.072 ( 5.283 8.152 -0.000) 9.714 3.898 ( 2.045 -4.740 0.000) 5.162 3.920 ( 8.080 4.141 0.000) 9.079 5.827 ( 10.958 8.288 0.000) 13.740 6.001 ( 1.886 -0.071 0.000) 1.887 9.586 ( -11.688 4.307 -0.000) 12.456 9.992 ( -17.619 -14.999 -0.000) 23.139 10.132 ( -13.442 4.270 -0.000) 14.104 10.744 ( -25.539 -22.071 -0.000) 33.755 15.895 ( 9.876 0.715 0.000) 9.901 15.958 ( 12.200 4.750 0.000) 13.092 ======================= Grid point 73 (34/126) ======================= q-point: ( 0.04 -0.79 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.523 ( -0.158 0.158 0.700) 0.735 2.659 ( -4.171 4.171 1.373) 6.056 2.726 ( -2.747 2.747 -0.504) 3.918 3.200 ( -5.256 5.256 -2.308) 7.784 3.396 ( -8.704 8.704 -3.680) 12.847 3.664 ( 0.066 -0.066 4.337) 4.338 4.185 ( 1.130 -1.130 -1.558) 2.232 5.913 ( -5.715 5.715 1.854) 8.292 6.057 ( -4.263 4.263 -0.698) 6.068 9.430 ( 2.155 -2.155 0.245) 3.057 9.721 ( 13.876 -13.876 -0.741) 19.638 10.012 ( 4.936 -4.936 -1.129) 7.071 10.251 ( 18.790 -18.790 0.613) 26.580 15.958 ( -8.064 8.064 3.039) 11.802 16.100 ( -5.979 5.979 -1.155) 8.534 ======================= Grid point 75 (35/126) ======================= q-point: ( 0.04 -0.29 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 12.753 -1.032 -0.503) 12.805 2.229 ( 1.565 18.318 -3.495) 18.714 2.659 ( -0.336 -3.036 1.369) 3.347 2.823 ( -0.758 2.902 0.113) 3.001 2.908 ( 1.246 7.460 -0.046) 7.564 3.260 ( 5.209 -1.277 7.039) 8.849 3.420 ( 10.976 -8.003 -1.316) 13.647 5.385 ( 2.272 8.270 -7.686) 11.517 5.871 ( 0.280 8.477 3.404) 9.140 10.353 ( -5.920 10.493 -0.720) 12.070 10.932 ( -7.031 -16.906 -2.274) 18.450 11.687 ( -27.199 22.367 0.097) 35.215 12.614 ( -26.985 -22.074 -0.274) 34.865 14.617 ( 22.571 7.123 6.157) 24.456 14.790 ( 20.304 -7.025 -0.429) 21.489 ======================= Grid point 76 (36/126) ======================= q-point: ( 0.04 -0.04 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.523 ( -0.610 -0.603 -0.000) 0.858 2.686 ( 5.830 -0.948 0.000) 5.906 2.778 ( 0.201 -0.360 0.000) 0.413 3.249 ( 2.741 1.302 0.000) 3.035 3.397 ( 14.083 8.993 0.000) 16.709 3.760 ( -3.006 -8.562 0.000) 9.075 4.144 ( 3.729 3.444 0.000) 5.076 5.987 ( 1.687 -3.266 0.000) 3.676 6.106 ( 6.113 1.098 0.000) 6.211 9.478 ( -7.975 -6.493 -0.000) 10.284 9.507 ( -8.354 7.328 -0.000) 11.113 9.969 ( -12.598 7.349 -0.000) 14.585 10.030 ( -12.565 -6.312 -0.000) 14.061 16.041 ( 6.116 -2.566 0.000) 6.632 16.186 ( 6.146 -0.737 0.000) 6.190 ======================= Grid point 80 (37/126) ======================= q-point: ( 0.04 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.860 ( 17.105 -0.122 -0.076) 17.106 2.577 ( 5.026 7.158 -0.166) 8.748 2.600 ( 0.532 -2.607 -1.011) 2.846 2.759 ( 2.281 -5.083 -2.530) 6.119 3.050 ( -1.269 1.691 5.708) 6.087 3.451 ( 12.766 -4.352 -0.289) 13.490 3.564 ( 13.377 3.939 -0.630) 13.959 5.590 ( 6.200 3.057 -4.122) 8.049 5.932 ( -1.809 -1.761 3.144) 4.032 10.407 ( -13.164 -3.973 0.443) 13.758 10.440 ( -12.948 7.061 -0.481) 14.756 11.490 ( -33.129 -12.708 0.074) 35.483 11.502 ( -33.283 12.663 -0.118) 35.610 15.097 ( 24.138 -9.053 -2.374) 25.889 15.217 ( 23.388 2.554 2.439) 23.653 ======================= Grid point 84 (38/126) ======================= q-point: ( 0.04 0.71 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.201 ( 15.160 -0.222 -0.342) 15.166 2.529 ( 0.590 -3.434 0.445) 3.513 2.653 ( 3.767 -6.695 -0.420) 7.694 2.847 ( 11.483 -4.148 -1.540) 12.306 3.000 ( 1.485 -5.267 5.252) 7.585 3.541 ( 8.333 -5.978 -2.459) 10.546 4.035 ( 10.771 11.990 1.789) 16.217 5.716 ( 4.050 -8.862 1.832) 9.914 5.785 ( 4.134 -5.549 -2.829) 7.476 9.901 ( -16.811 -6.492 0.328) 18.024 10.463 ( -19.083 19.722 1.567) 27.488 10.527 ( -20.446 -12.576 0.436) 24.008 11.315 ( -31.285 24.816 -0.097) 39.932 15.361 ( 21.155 -11.436 -4.608) 24.486 15.629 ( 16.743 -3.091 0.086) 17.026 ======================= Grid point 87 (39/126) ======================= q-point: ( 0.04 0.46 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( 11.401 1.192 2.166) 11.667 1.982 ( 3.178 -16.704 9.580) 19.517 2.485 ( -1.843 -13.944 -4.883) 14.888 2.682 ( 0.571 1.465 -5.057) 5.296 2.861 ( -2.117 -8.196 2.848) 8.932 3.074 ( 8.355 -4.625 -6.339) 11.463 3.610 ( 13.894 7.853 1.128) 15.999 5.340 ( -1.535 -15.681 9.966) 18.643 5.602 ( 2.036 -7.146 -5.198) 9.068 10.229 ( -4.758 -4.143 1.427) 6.468 11.239 ( -25.331 -18.842 0.021) 31.570 11.464 ( -8.503 24.216 8.167) 26.934 13.054 ( -24.580 19.678 0.526) 31.491 14.191 ( 24.850 -15.486 -13.734) 32.341 14.867 ( 17.195 1.608 -0.964) 17.297 ======================= Grid point 88 (40/126) ======================= q-point: ( 0.04 0.71 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.384 ( 7.799 -7.799 0.882) 11.065 2.536 ( 0.484 -0.484 -2.313) 2.412 2.566 ( 4.967 -4.967 0.550) 7.045 2.926 ( 13.325 -13.325 0.748) 18.860 2.950 ( 6.306 -6.306 4.981) 10.214 3.563 ( 4.688 -4.688 -3.438) 7.469 4.316 ( -4.286 4.286 4.160) 7.351 5.569 ( 10.907 -10.907 -0.671) 15.439 5.827 ( 6.466 -6.466 -2.364) 9.445 9.614 ( -6.636 6.636 0.204) 9.387 10.198 ( -3.524 3.524 1.068) 5.097 10.469 ( -21.533 21.533 2.212) 30.532 11.248 ( -27.777 27.777 -0.122) 39.283 15.466 ( 15.832 -15.832 -5.542) 23.066 15.770 ( 9.549 -9.549 -0.776) 13.526 ======================= Grid point 91 (41/126) ======================= q-point: ( 0.04 0.46 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( 7.937 -11.997 10.337) 17.714 1.927 ( 14.801 -11.028 5.096) 19.148 2.261 ( 7.692 -6.333 -2.180) 10.199 2.558 ( -3.480 -12.017 1.522) 12.603 2.735 ( -0.841 1.371 -4.471) 4.752 3.140 ( 11.591 -9.614 -6.977) 16.597 4.127 ( 16.561 8.298 5.601) 19.352 4.885 ( 0.578 -23.435 3.748) 23.740 5.575 ( 3.182 -2.900 -4.765) 6.422 10.082 ( -7.525 2.533 1.585) 8.096 10.461 ( -15.003 -7.713 -0.477) 16.876 11.732 ( -18.431 26.285 12.917) 34.604 12.925 ( -25.826 21.062 0.631) 33.332 14.389 ( 26.739 -20.133 -15.980) 37.090 15.162 ( 13.532 -5.585 -1.672) 14.734 ======================= Grid point 98 (42/126) ======================= q-point: ( 0.04 0.21 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 7.563 -7.563 22.653) 25.051 0.829 ( 16.395 -16.395 7.835) 24.474 1.435 ( 24.885 -24.885 10.401) 36.697 2.171 ( 0.963 -0.963 -2.858) 3.166 2.667 ( 11.233 -11.233 -17.528) 23.655 3.107 ( -8.056 8.056 0.439) 11.402 3.906 ( 3.322 -3.322 7.847) 9.146 3.928 ( 9.509 -9.509 -0.141) 13.449 5.728 ( -3.278 3.278 -4.798) 6.672 10.271 ( -2.327 2.327 0.325) 3.307 10.519 ( -1.700 1.700 0.745) 2.517 12.086 ( 20.747 -20.747 -17.378) 34.101 13.890 ( -10.239 10.239 6.897) 16.039 13.940 ( -10.078 10.078 0.158) 14.253 14.668 ( -0.198 0.198 18.951) 18.953 ======================= Grid point 101 (43/126) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( -21.741 -0.000 -0.000) 21.741 1.028 ( -19.224 -0.000 -0.000) 19.224 1.865 ( -39.466 -0.000 -0.000) 39.466 2.221 ( -3.058 -0.000 -0.000) 3.058 2.881 ( 2.757 0.000 0.000) 2.757 3.095 ( -4.281 -0.000 -0.000) 4.281 3.649 ( 3.409 0.000 0.000) 3.409 4.242 ( -20.279 -0.000 -0.000) 20.279 5.709 ( 5.649 0.000 0.000) 5.649 10.239 ( 2.781 0.000 0.000) 2.781 10.811 ( -12.881 -0.000 -0.000) 12.881 12.124 ( 19.609 0.000 0.000) 19.609 13.767 ( -13.139 -0.000 -0.000) 13.139 13.935 ( 10.159 0.000 0.000) 10.159 14.465 ( -9.601 -0.000 -0.000) 9.601 ======================= Grid point 102 (44/126) ======================= q-point: ( 0.08 0.17 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 21.817 0.000 10.013) 24.005 0.679 ( 12.360 0.000 21.459) 24.764 1.131 ( 35.123 0.000 17.573) 39.274 2.156 ( 0.225 0.000 -3.797) 3.804 2.517 ( 18.629 0.000 -18.578) 26.310 3.239 ( -16.038 -0.000 4.064) 16.545 3.704 ( -1.701 -0.000 0.228) 1.716 3.966 ( 14.351 0.000 5.161) 15.251 5.766 ( -4.649 -0.000 -4.680) 6.597 10.299 ( -2.241 -0.000 0.281) 2.259 10.620 ( 6.651 0.000 1.113) 6.744 11.665 ( 52.980 0.000 -34.523) 63.236 14.000 ( -20.371 -0.000 6.288) 21.320 14.094 ( -5.175 -0.000 0.027) 5.175 14.754 ( -33.472 -0.000 36.752) 49.710 ======================= Grid point 103 (45/126) ======================= q-point: ( 0.08 0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 326 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( -1.748 -0.000 2.910) 3.395 1.954 ( 17.484 0.000 9.688) 19.988 2.532 ( 15.150 0.000 -2.442) 15.345 2.657 ( -3.373 -0.000 -8.973) 9.586 2.885 ( 8.837 0.000 2.562) 9.201 2.982 ( 4.215 0.000 -6.351) 7.623 3.451 ( -6.786 -0.000 0.534) 6.807 5.359 ( 14.556 0.000 10.962) 18.222 5.581 ( 7.852 0.000 -5.026) 9.323 10.277 ( 4.747 0.000 1.322) 4.927 11.540 ( -25.673 -0.000 8.893) 27.170 11.560 ( 21.126 0.000 0.747) 21.139 13.350 ( -18.291 -0.000 0.367) 18.294 13.889 ( 16.156 0.000 -15.231) 22.204 14.651 ( -3.220 -0.000 -0.443) 3.250 ======================= Grid point 104 (46/126) ======================= q-point: ( 0.08 -0.33 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 0.860 0.000 -0.764) 1.150 2.219 ( -19.064 -0.000 -3.152) 19.323 2.663 ( 3.509 0.000 1.534) 3.830 2.854 ( -13.036 -0.000 0.955) 13.071 2.864 ( 4.432 0.000 -2.197) 4.947 3.228 ( -0.126 -0.000 8.507) 8.508 3.280 ( 8.935 0.000 -0.511) 8.950 5.363 ( -7.654 -0.000 -8.472) 11.417 5.869 ( -9.696 -0.000 3.259) 10.229 10.415 ( -10.983 -0.000 -0.702) 11.005 11.004 ( 17.105 0.000 -2.425) 17.276 12.009 ( -23.196 -0.000 -0.239) 23.197 12.937 ( 21.032 0.000 -0.195) 21.033 14.346 ( -7.428 -0.000 6.787) 10.062 14.538 ( 8.304 0.000 -0.687) 8.333 ======================= Grid point 110 (47/126) ======================= q-point: ( 0.08 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( 17.962 10.104 8.021) 22.115 1.848 ( 10.578 17.298 2.856) 20.476 2.296 ( 7.902 6.215 -1.305) 10.138 2.532 ( 13.613 -3.017 0.811) 13.967 2.773 ( -2.943 -2.114 -0.055) 3.624 3.343 ( 6.520 10.069 -12.446) 17.286 3.983 ( -5.719 10.793 8.935) 15.134 4.820 ( 20.058 6.193 2.541) 21.145 5.655 ( 2.915 3.181 -3.111) 5.320 10.055 ( -2.567 -7.568 1.113) 8.069 10.469 ( 7.709 -15.172 -0.334) 17.022 11.508 ( -20.565 -15.242 9.046) 27.148 12.914 ( -21.032 -25.736 0.427) 33.240 14.668 ( 16.383 24.111 -11.481) 31.330 15.183 ( 6.755 14.905 -0.412) 16.370 ======================= Grid point 111 (48/126) ======================= q-point: ( 0.08 -0.58 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 302 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.861 ( 0.000 17.107 0.000) 17.107 2.576 ( 0.000 3.127 0.000) 3.127 2.616 ( 0.000 2.660 0.000) 2.660 2.805 ( -0.000 2.193 0.000) 2.193 2.966 ( 0.000 -1.645 0.000) 1.645 3.454 ( -0.000 13.408 0.000) 13.408 3.572 ( 0.000 13.530 0.000) 13.530 5.649 ( 0.000 5.306 0.000) 5.306 5.886 ( 0.000 -1.431 0.000) 1.431 10.402 ( -0.000 -13.232 0.000) 13.232 10.445 ( 0.000 -12.885 0.000) 12.885 11.489 ( 0.000 -33.411 0.000) 33.411 11.503 ( -0.000 -33.017 0.000) 33.017 15.151 ( 0.000 23.876 -0.000) 23.876 15.161 ( -0.000 23.661 0.000) 23.661 ======================= Grid point 114 (49/126) ======================= q-point: ( 0.08 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 4.533 23.248 -0.000) 23.686 1.475 ( 14.018 8.766 0.000) 16.533 2.284 ( -2.760 13.181 -0.000) 13.467 2.563 ( -0.098 17.813 -0.000) 17.813 2.803 ( -1.379 -2.999 0.000) 3.301 3.306 ( 9.482 5.046 0.000) 10.741 3.664 ( 8.814 -5.271 0.000) 10.270 4.683 ( 2.649 19.610 -0.000) 19.789 5.642 ( 1.174 0.323 0.000) 1.217 10.161 ( -3.859 -0.829 -0.000) 3.947 10.873 ( -20.602 16.019 -0.000) 26.097 11.638 ( -7.492 -19.165 0.000) 20.577 13.410 ( -21.670 -16.175 -0.000) 27.041 14.305 ( 21.907 12.784 0.000) 25.364 14.837 ( 16.714 5.272 0.000) 17.525 ======================= Grid point 115 (50/126) ======================= q-point: ( 0.08 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.110 ( 15.616 13.396 1.321) 20.617 2.295 ( 1.045 15.457 2.290) 15.661 2.645 ( 7.908 -2.002 -0.608) 8.180 2.691 ( 7.586 5.104 -0.721) 9.171 2.725 ( 5.627 0.650 1.742) 5.926 3.610 ( 2.867 8.041 -6.802) 10.915 4.022 ( -5.554 5.164 8.431) 11.340 5.360 ( 14.778 10.504 0.875) 18.152 5.848 ( 5.064 4.893 -3.022) 7.662 9.807 ( -0.159 -12.639 0.654) 12.656 10.317 ( 5.277 -12.932 0.439) 13.974 10.750 ( -19.011 -18.508 3.494) 26.761 11.841 ( -25.980 -29.687 0.128) 39.451 15.413 ( 11.551 19.317 -6.902) 23.541 15.595 ( 4.420 13.370 -1.212) 14.134 ======================= Grid point 116 (51/126) ======================= q-point: ( 0.08 -0.58 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.211 ( -0.107 15.550 0.747) 15.568 2.508 ( -7.359 3.852 -1.652) 8.468 2.663 ( -3.497 2.819 0.507) 4.520 2.880 ( -2.917 3.872 -2.037) 5.258 2.903 ( -7.680 5.116 -0.301) 9.233 3.594 ( -5.257 9.640 2.921) 11.362 3.980 ( 9.730 9.456 -3.879) 14.111 5.667 ( -10.279 5.554 -2.880) 12.033 5.857 ( -2.845 4.107 4.123) 6.478 9.892 ( -6.993 -16.225 -0.464) 17.674 10.424 ( 17.834 -18.607 -2.231) 25.870 10.516 ( -12.727 -21.448 -0.652) 24.949 11.317 ( 24.541 -30.893 0.138) 39.454 15.475 ( -8.519 20.328 6.478) 22.973 15.628 ( -0.885 16.544 -0.081) 16.568 ======================= Grid point 118 (52/126) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( 8.635 21.393 -0.000) 23.070 1.903 ( 18.562 -0.293 0.000) 18.564 2.603 ( 2.411 17.170 -0.000) 17.338 2.715 ( -1.210 -2.746 0.000) 3.001 2.748 ( -3.903 7.561 -0.000) 8.509 3.545 ( 8.622 -0.629 0.000) 8.644 3.747 ( 9.903 -6.093 0.000) 11.628 5.148 ( 7.452 15.290 -0.000) 17.009 5.788 ( 3.902 6.564 -0.000) 7.636 10.041 ( -9.848 2.732 -0.000) 10.220 10.707 ( -24.702 14.661 -0.000) 28.725 11.042 ( -13.516 -17.734 0.000) 22.297 12.459 ( -30.189 -22.855 -0.000) 37.864 15.037 ( 24.392 9.502 0.000) 26.177 15.275 ( 18.477 1.183 0.000) 18.515 ======================= Grid point 119 (53/126) ======================= q-point: ( 0.08 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.517 ( 0.041 10.859 -1.047) 10.910 2.551 ( 0.219 1.634 0.138) 1.654 2.728 ( 6.246 0.157 -1.478) 6.420 2.888 ( 9.589 10.819 3.579) 14.894 3.082 ( 7.603 7.124 0.962) 10.463 3.820 ( 1.851 4.951 -4.220) 6.764 4.011 ( -2.627 4.331 5.284) 7.320 5.820 ( 8.497 10.040 -0.607) 13.167 5.988 ( 0.442 2.770 -1.239) 3.066 9.586 ( 4.140 -11.816 -0.055) 12.520 10.004 ( -15.433 -17.837 1.216) 23.618 10.143 ( 4.169 -13.267 1.061) 13.947 10.740 ( -22.220 -25.664 -0.395) 33.949 15.899 ( 1.609 10.244 0.263) 10.373 15.919 ( 5.440 12.496 -3.700) 14.122 ======================= Grid point 120 (54/126) ======================= q-point: ( 0.08 -0.58 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.377 ( -9.754 9.754 0.266) 13.797 2.552 ( -5.227 5.227 -0.777) 7.433 2.579 ( -0.450 0.450 1.890) 1.994 2.838 ( -5.576 5.576 -5.910) 9.855 2.907 ( -11.773 11.773 -1.090) 16.686 3.644 ( -5.534 5.534 4.722) 9.140 4.205 ( 2.809 -2.809 -6.965) 8.019 5.586 ( -11.477 11.477 0.953) 16.258 5.884 ( -5.011 5.011 3.264) 7.803 9.609 ( 6.287 -6.287 -0.316) 8.897 10.172 ( 3.845 -3.845 -1.486) 5.638 10.414 ( 20.121 -20.121 -3.144) 28.628 11.251 ( 27.468 -27.468 0.172) 38.846 15.602 ( -14.001 14.001 7.743) 21.261 15.789 ( -8.457 8.457 1.123) 12.013 ======================= Grid point 122 (55/126) ======================= q-point: ( 0.08 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.236 ( 16.354 -1.859 0.000) 16.459 2.453 ( 9.526 14.382 -0.000) 17.251 2.662 ( 2.421 -0.132 0.000) 2.424 2.789 ( -1.892 2.795 -0.000) 3.375 2.981 ( 3.268 11.392 -0.000) 11.852 3.727 ( 10.368 1.631 0.000) 10.496 3.802 ( 7.327 -6.283 0.000) 9.653 5.596 ( 10.768 9.266 0.000) 14.206 5.957 ( 2.114 2.010 0.000) 2.917 9.881 ( -15.433 7.794 -0.000) 17.290 10.368 ( -18.030 -15.406 -0.000) 23.716 10.500 ( -22.707 13.051 -0.000) 26.191 11.321 ( -30.336 -24.168 -0.000) 38.786 15.625 ( 16.296 -2.144 0.000) 16.436 15.636 ( 19.124 4.466 0.000) 19.638 ======================= Grid point 123 (56/126) ======================= q-point: ( 0.08 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.530 ( -0.465 -0.516 0.535) 0.877 2.692 ( -0.698 6.168 0.552) 6.232 2.775 ( -0.253 -0.039 -0.248) 0.356 3.263 ( -0.356 6.116 1.211) 6.245 3.384 ( 8.230 11.746 -1.065) 14.382 3.747 ( -6.562 -4.466 -1.046) 8.006 4.147 ( 2.400 3.864 0.252) 4.555 6.005 ( -2.886 2.456 1.745) 4.172 6.089 ( 1.361 5.572 -1.673) 5.975 9.482 ( -6.463 -7.986 0.396) 10.282 9.503 ( 7.053 -8.341 -0.376) 10.930 9.978 ( 7.193 -12.593 0.875) 14.529 10.021 ( -6.460 -12.571 -0.869) 14.161 16.062 ( -2.073 6.124 2.077) 6.791 16.165 ( -0.262 6.147 -2.072) 6.492 ======================= Grid point 126 (57/126) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.499 ( 11.971 -1.197 0.000) 12.031 2.541 ( -1.089 -0.989 -0.000) 1.471 2.783 ( -0.330 -1.449 0.000) 1.486 3.081 ( 15.916 8.522 0.000) 18.054 3.177 ( 3.770 1.454 0.000) 4.040 3.764 ( 2.583 -7.977 0.000) 8.385 4.027 ( 7.739 6.831 0.000) 10.323 5.936 ( 9.931 2.179 0.000) 10.167 5.949 ( 1.544 -5.118 0.000) 5.346 9.729 ( -15.931 -10.381 -0.000) 19.015 9.761 ( -15.812 12.247 -0.000) 20.000 10.324 ( -21.467 14.488 -0.000) 25.899 10.375 ( -20.473 -13.211 -0.000) 24.366 15.849 ( 12.558 -5.089 0.000) 13.550 15.996 ( 12.411 -0.962 0.000) 12.448 ======================= Grid point 130 (58/126) ======================= q-point: ( 0.08 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 12.344 0.528 -0.036) 12.356 2.498 ( 1.499 4.581 0.486) 4.844 2.619 ( -0.867 -1.208 -0.133) 1.493 2.731 ( 0.208 -4.777 -4.073) 6.281 3.085 ( -1.668 3.429 4.446) 5.857 3.195 ( 10.867 -5.504 0.191) 12.183 3.311 ( 10.183 1.123 0.971) 10.290 5.497 ( 2.943 2.854 -5.196) 6.618 5.973 ( -1.758 0.332 3.530) 3.958 10.613 ( -6.745 -6.888 0.169) 9.642 10.642 ( -6.633 10.375 -0.230) 12.317 12.147 ( -28.320 -21.859 -0.197) 35.775 12.158 ( -27.871 21.956 0.155) 35.480 14.595 ( 22.647 -11.651 -2.760) 25.618 14.735 ( 21.503 4.422 2.826) 22.134 ======================= Grid point 131 (59/126) ======================= q-point: ( 0.08 0.92 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.516 ( 0.063 -0.063 0.000) 0.089 2.645 ( 4.355 -4.355 0.000) 6.159 2.731 ( 2.773 -2.773 0.000) 3.921 3.227 ( 3.237 -3.237 0.000) 4.577 3.434 ( 9.436 -9.436 0.000) 13.345 3.617 ( 1.028 -1.028 0.000) 1.453 4.201 ( -1.867 1.867 -0.000) 2.640 5.893 ( 5.415 -5.415 0.000) 7.658 6.065 ( 4.950 -4.950 0.000) 7.000 9.427 ( -2.225 2.225 -0.000) 3.146 9.729 ( -14.084 14.084 -0.000) 19.917 10.024 ( -5.013 5.013 -0.000) 7.090 10.245 ( -18.896 18.896 -0.000) 26.723 15.927 ( 8.521 -8.521 0.000) 12.051 16.112 ( 6.400 -6.400 0.000) 9.050 ======================= Grid point 135 (60/126) ======================= q-point: ( 0.08 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.873 ( 16.080 1.347 -0.001) 16.137 2.487 ( 3.565 -10.540 3.629) 11.703 2.555 ( 4.584 -3.280 -2.820) 6.303 2.707 ( 1.959 -3.654 -3.309) 5.305 3.013 ( -1.961 -4.455 4.837) 6.863 3.324 ( 12.252 -5.518 -1.442) 13.514 3.752 ( 15.637 11.204 0.728) 19.250 5.598 ( 5.537 -2.120 -2.142) 6.303 5.797 ( -3.055 -11.328 2.149) 11.928 10.206 ( -11.984 -7.692 0.668) 14.256 10.815 ( -14.641 21.644 2.050) 26.211 11.051 ( -29.849 -19.578 -0.322) 35.698 11.987 ( -33.278 24.193 0.188) 41.144 14.865 ( 26.601 -13.420 -5.301) 30.262 15.239 ( 20.820 -0.249 0.090) 20.822 ======================= Grid point 139 (61/126) ======================= q-point: ( 0.08 0.67 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.171 ( 12.076 -3.855 1.375) 12.751 2.418 ( 8.011 -5.584 3.246) 10.291 2.558 ( 0.164 -2.893 -3.775) 4.759 2.653 ( 11.392 -13.060 -0.483) 17.337 2.863 ( 1.485 -7.770 3.741) 8.751 3.431 ( 8.489 -5.606 -2.205) 10.409 4.283 ( 8.629 11.423 3.794) 14.810 5.412 ( 3.132 -18.452 1.243) 18.757 5.686 ( 6.722 -5.295 -3.610) 9.287 9.838 ( -13.919 0.687 0.597) 13.948 10.340 ( -10.843 -5.586 0.490) 12.207 10.923 ( -21.770 24.544 3.508) 32.995 11.847 ( -30.280 26.503 0.133) 40.240 15.071 ( 22.604 -16.945 -6.993) 29.102 15.530 ( 13.784 -6.581 -1.351) 15.335 ======================= Grid point 142 (62/126) ======================= q-point: ( 0.08 0.42 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 6.627 -7.392 8.088) 12.805 1.673 ( 7.652 -12.838 11.937) 19.128 2.193 ( -1.142 -11.784 -4.067) 12.518 2.604 ( 0.548 -16.560 2.870) 16.816 2.736 ( 0.883 1.710 -12.094) 12.246 2.936 ( 6.167 -7.454 -2.941) 10.112 3.757 ( 16.130 6.424 1.496) 17.427 4.917 ( -2.058 -23.562 7.666) 24.863 5.531 ( 1.179 -0.698 -4.803) 4.994 10.194 ( -3.518 0.435 1.286) 3.771 10.873 ( -21.975 -15.703 0.019) 27.009 12.016 ( -8.348 27.218 15.521) 32.425 13.420 ( -20.741 15.496 0.341) 25.893 13.839 ( 24.007 -17.397 -18.507) 34.950 14.870 ( 13.799 -1.059 -0.006) 13.840 ======================= Grid point 146 (63/126) ======================= q-point: ( 0.08 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( 8.160 -8.160 16.018) 19.742 1.625 ( 15.419 -15.419 5.600) 22.514 2.215 ( 4.220 -4.220 -2.994) 6.677 2.296 ( 8.848 -8.848 6.354) 14.034 2.763 ( 1.568 -1.568 -13.850) 14.026 2.924 ( 8.075 -8.075 -2.345) 11.658 4.231 ( 4.130 -4.130 8.080) 9.970 4.427 ( 14.360 -14.360 -0.501) 20.315 5.545 ( 0.194 -0.194 -5.116) 5.124 10.159 ( -4.132 4.132 1.341) 5.995 10.409 ( -3.520 3.520 -0.253) 4.985 12.229 ( -19.242 19.242 18.752) 33.047 13.339 ( -19.312 19.312 0.571) 27.317 13.942 ( 21.655 -21.655 -19.695) 36.411 15.018 ( 8.035 -8.035 0.209) 11.366 ======================= Grid point 152 (64/126) ======================= q-point: ( 0.12 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( -24.280 -0.000 -0.000) 24.280 1.316 ( -8.512 -0.000 -0.000) 8.512 2.347 ( -9.441 -0.000 -0.000) 9.441 2.541 ( -24.794 -0.000 -0.000) 24.794 2.819 ( 3.217 0.000 0.000) 3.217 3.195 ( -5.420 -0.000 -0.000) 5.420 3.561 ( 5.122 0.000 0.000) 5.122 4.659 ( -19.476 -0.000 -0.000) 19.476 5.631 ( 0.800 0.000 0.000) 0.800 10.201 ( 0.332 0.000 0.000) 0.332 11.131 ( -18.024 -0.000 -0.000) 18.024 11.716 ( 19.653 0.000 0.000) 19.653 13.680 ( 14.594 0.000 0.000) 14.594 14.040 ( -12.692 -0.000 -0.000) 12.692 14.618 ( -4.740 -0.000 -0.000) 4.740 ======================= Grid point 153 (65/126) ======================= q-point: ( 0.12 0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.358 ( -0.000 -0.000 18.016) 18.016 0.358 ( -0.000 -0.000 18.016) 18.016 0.781 ( -0.000 -0.000 39.538) 39.538 2.156 ( 0.000 0.000 -3.725) 3.725 2.156 ( 0.000 0.000 -3.725) 3.725 3.638 ( 0.000 0.000 -4.873) 4.873 3.722 ( -0.000 -0.000 0.218) 0.218 3.722 ( -0.000 -0.000 0.218) 0.218 5.837 ( 0.000 0.000 -3.254) 3.254 10.324 ( -0.000 -0.000 0.209) 0.209 10.551 ( -0.000 -0.000 1.152) 1.152 10.551 ( -0.000 -0.000 1.152) 1.152 14.148 ( 0.000 0.000 -0.012) 0.012 14.148 ( 0.000 0.000 -0.012) 0.012 15.751 ( -0.000 -0.000 0.136) 0.136 ======================= Grid point 154 (66/126) ======================= q-point: ( 0.12 0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( 4.183 0.000 6.480) 7.713 1.612 ( 15.218 0.000 15.360) 21.623 2.238 ( 12.188 0.000 -5.055) 13.195 2.552 ( 20.222 0.000 -1.295) 20.263 2.729 ( 1.933 0.000 -12.200) 12.352 2.891 ( 2.099 0.000 0.621) 2.189 3.572 ( -5.005 -0.000 0.427) 5.023 4.941 ( 23.398 0.000 8.684) 24.957 5.520 ( -0.169 0.000 -4.827) 4.830 10.230 ( 0.122 -0.000 1.127) 1.133 11.158 ( 17.621 0.000 1.120) 17.656 12.085 ( -24.087 -0.000 15.250) 28.509 13.538 ( 15.450 0.000 -19.783) 25.101 13.688 ( -14.460 -0.000 0.312) 14.464 14.693 ( -1.341 -0.000 1.224) 1.816 ======================= Grid point 155 (67/126) ======================= q-point: ( 0.12 -0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( -0.851 -0.000 0.007) 0.851 2.490 ( -3.407 -0.000 1.685) 3.801 2.628 ( 1.566 0.000 -0.065) 1.567 2.738 ( 1.932 0.000 -5.242) 5.587 3.066 ( 8.832 0.000 -0.155) 8.833 3.106 ( -8.349 -0.000 0.150) 8.351 3.195 ( 3.089 0.000 5.827) 6.595 5.467 ( -2.747 -0.000 -5.510) 6.157 5.993 ( -1.138 -0.000 3.618) 3.793 10.682 ( 8.916 0.000 -0.020) 8.916 10.710 ( -12.525 -0.000 -0.058) 12.526 12.487 ( 22.163 0.000 -0.018) 22.163 12.488 ( -22.704 -0.000 0.018) 22.704 14.316 ( 12.943 0.000 -3.130) 13.316 14.473 ( -5.116 -0.000 3.160) 6.013 ======================= Grid point 165 (68/126) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( 15.564 15.564 5.253) 22.629 2.179 ( 13.135 13.135 1.620) 18.646 2.483 ( 7.596 7.596 -1.077) 10.797 2.491 ( 4.178 4.178 1.281) 6.046 2.733 ( -1.795 -1.795 -0.034) 2.539 3.517 ( 6.489 6.489 -9.732) 13.376 4.090 ( -0.125 -0.125 11.117) 11.119 5.044 ( 14.677 14.677 -0.201) 20.757 5.741 ( 4.990 4.990 -3.106) 7.710 9.887 ( -7.172 -7.172 0.913) 10.183 10.290 ( -2.980 -2.980 0.102) 4.216 11.148 ( -19.112 -19.112 6.118) 27.712 12.378 ( -26.206 -26.206 0.316) 37.063 15.108 ( 18.221 18.221 -9.157) 27.347 15.444 ( 10.167 10.167 -1.367) 14.443 ======================= Grid point 166 (69/126) ======================= q-point: ( 0.12 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.208 ( 0.000 16.064 0.000) 16.064 2.570 ( 0.000 -1.064 0.000) 1.064 2.744 ( 0.000 5.094 0.000) 5.094 2.890 ( -0.000 6.150 0.000) 6.150 2.981 ( 0.000 4.730 0.000) 4.730 3.694 ( 0.000 8.946 0.000) 8.946 3.832 ( 0.000 11.333 0.000) 11.333 5.780 ( 0.000 7.199 0.000) 7.199 5.883 ( 0.000 1.516 0.000) 1.516 10.081 ( -0.000 -17.284 0.000) 17.284 10.123 ( 0.000 -17.808 0.000) 17.808 10.847 ( 0.000 -28.097 0.000) 28.097 10.863 ( -0.000 -28.347 -0.000) 28.347 15.596 ( 0.000 18.923 -0.000) 18.923 15.602 ( -0.000 18.776 0.000) 18.776 ======================= Grid point 169 (70/126) ======================= q-point: ( 0.12 -0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 13.722 0.581 0.000) 13.734 1.742 ( 2.810 23.369 -0.000) 23.538 2.584 ( -0.189 15.340 -0.000) 15.341 2.738 ( -0.958 -3.275 0.000) 3.412 2.820 ( -2.782 6.690 -0.000) 7.245 3.378 ( 6.805 1.437 0.000) 6.955 3.539 ( 8.901 -6.867 0.000) 11.243 5.045 ( 2.890 15.218 -0.000) 15.490 5.726 ( 2.010 7.561 -0.000) 7.824 10.192 ( -4.921 4.244 -0.000) 6.498 11.248 ( -24.573 20.117 -0.000) 31.758 11.255 ( -7.036 -17.872 0.000) 19.207 13.041 ( -24.752 -19.563 -0.000) 31.550 14.533 ( 22.262 9.150 0.000) 24.070 14.879 ( 18.438 -1.275 0.000) 18.482 ======================= Grid point 170 (71/126) ======================= q-point: ( 0.12 0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.390 ( 12.367 12.367 -0.884) 17.512 2.539 ( 5.458 5.458 0.550) 7.738 2.607 ( 1.320 1.320 -1.166) 2.200 2.736 ( 4.020 4.020 4.287) 7.121 2.888 ( 10.232 10.232 0.793) 14.492 3.745 ( 5.096 5.096 -5.641) 9.152 4.059 ( -0.959 -0.959 7.629) 7.748 5.602 ( 12.048 12.048 -0.678) 17.052 5.941 ( 3.777 3.777 -2.257) 5.799 9.603 ( -5.918 -5.918 0.246) 8.373 10.146 ( -4.191 -4.191 1.031) 6.016 10.359 ( -18.727 -18.727 2.237) 26.578 11.254 ( -27.159 -27.159 -0.122) 38.409 15.737 ( 12.179 12.179 -5.445) 18.064 15.809 ( 7.424 7.424 -0.779) 10.529 ======================= Grid point 171 (72/126) ======================= q-point: ( 0.12 -0.62 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.493 ( -1.783 10.411 1.281) 10.640 2.549 ( 0.216 2.004 0.445) 2.064 2.706 ( -6.519 0.641 0.680) 6.586 2.974 ( -6.478 7.752 -5.055) 11.296 3.108 ( -6.541 11.152 -1.560) 13.023 3.738 ( -4.024 4.046 4.307) 7.149 4.107 ( 5.668 3.285 -4.385) 7.883 5.806 ( -9.082 7.679 0.750) 11.917 5.958 ( -1.730 5.053 1.664) 5.594 9.584 ( -3.759 -12.127 0.085) 12.697 10.034 ( 16.495 -18.347 -1.683) 24.730 10.169 ( -3.920 -12.857 -1.504) 13.525 10.730 ( 22.581 -25.966 0.559) 34.416 15.823 ( -7.662 13.520 5.452) 16.469 15.910 ( -3.239 10.821 -0.589) 11.311 ======================= Grid point 173 (73/126) ======================= q-point: ( 0.12 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( 17.833 -1.456 0.000) 17.892 2.271 ( 6.629 18.207 -0.000) 19.376 2.656 ( -0.569 -3.050 0.000) 3.103 2.813 ( -0.401 -0.070 -0.000) 0.407 2.943 ( 0.846 13.424 -0.000) 13.451 3.514 ( 9.648 -1.342 0.000) 9.741 3.606 ( 11.135 -7.473 0.000) 13.411 5.407 ( 7.287 9.669 -0.000) 12.107 5.922 ( 1.184 5.398 -0.000) 5.526 10.166 ( -11.551 9.504 -0.000) 14.959 10.698 ( -13.474 -15.470 0.000) 20.515 11.062 ( -30.900 19.542 -0.000) 36.561 11.976 ( -32.670 -23.857 -0.000) 40.454 15.182 ( 24.429 4.778 0.000) 24.892 15.234 ( 21.360 -5.093 0.000) 21.959 ======================= Grid point 174 (74/126) ======================= q-point: ( 0.12 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.541 ( -0.582 -0.582 0.120) 0.832 2.697 ( 2.461 2.461 0.688) 3.548 2.726 ( 2.782 2.782 -1.315) 4.149 3.148 ( 12.654 12.654 -0.119) 17.896 3.217 ( 5.419 5.419 3.535) 8.440 3.846 ( -2.238 -2.238 -3.556) 4.761 4.088 ( 3.356 3.356 2.698) 5.459 6.001 ( 6.966 6.966 -1.738) 10.004 6.027 ( 0.648 0.648 0.531) 1.059 9.442 ( -1.817 -1.817 -0.235) 2.580 9.684 ( -12.861 -12.861 0.776) 18.205 9.956 ( -4.569 -4.569 1.139) 6.561 10.281 ( -18.278 -18.278 -0.613) 25.856 16.043 ( 3.916 3.916 1.127) 5.651 16.108 ( 5.881 5.881 -3.002) 8.843 ======================= Grid point 177 (75/126) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.207 ( 16.064 -0.933 0.000) 16.091 2.566 ( -1.344 -0.958 -0.000) 1.651 2.775 ( 13.094 7.878 0.000) 15.281 2.778 ( 1.155 -3.721 0.000) 3.896 3.116 ( 1.605 1.273 0.000) 2.049 3.655 ( 7.919 -7.617 0.000) 10.987 3.824 ( 11.913 8.376 0.000) 14.563 5.724 ( 10.051 3.115 0.000) 10.523 5.937 ( -0.478 -4.458 0.000) 4.484 10.090 ( -17.819 -11.491 -0.000) 21.203 10.114 ( -17.273 14.687 -0.000) 22.673 10.845 ( -29.095 20.215 -0.000) 35.428 10.866 ( -27.316 -19.596 -0.000) 33.618 15.523 ( 19.105 -7.658 0.000) 20.583 15.676 ( 18.561 -0.312 0.000) 18.564 ======================= Grid point 178 (76/126) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.524 ( -0.000 -0.000 0.610) 0.610 2.747 ( -0.000 -0.000 0.968) 0.968 2.784 ( -0.000 -0.000 -0.584) 0.584 3.328 ( -0.000 -0.000 4.944) 4.944 3.584 ( -0.000 -0.000 -5.361) 5.361 3.624 ( -0.000 -0.000 -0.859) 0.859 4.187 ( -0.000 -0.000 0.377) 0.377 6.032 ( -0.000 -0.000 2.515) 2.515 6.149 ( -0.000 -0.000 -2.220) 2.220 9.402 ( -0.000 -0.000 0.350) 0.350 9.419 ( -0.000 -0.000 -0.327) 0.327 9.842 ( -0.000 -0.000 0.858) 0.858 9.884 ( -0.000 -0.000 -0.854) 0.854 16.125 ( -0.000 -0.000 2.087) 2.087 16.228 ( -0.000 -0.000 -2.075) 2.075 ======================= Grid point 183 (77/126) ======================= q-point: (-0.88 -0.13 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.474 ( 11.471 -1.522 0.000) 11.571 2.521 ( -0.478 -0.873 0.000) 0.995 2.698 ( 1.253 -6.230 0.000) 6.355 3.135 ( 4.999 -5.002 0.000) 7.072 3.140 ( 16.063 -4.012 0.000) 16.556 3.609 ( 2.000 -5.731 0.000) 6.070 4.198 ( 2.980 9.129 -0.000) 9.604 5.790 ( 3.852 -10.135 0.000) 10.842 5.918 ( 8.747 -3.634 0.000) 9.472 9.582 ( -12.569 -3.257 -0.000) 12.984 10.075 ( -19.042 18.029 -0.000) 26.223 10.206 ( -12.301 -3.549 -0.000) 12.803 10.716 ( -26.394 23.096 -0.000) 35.072 15.688 ( 14.840 -10.644 0.000) 18.263 15.925 ( 11.758 -5.772 0.000) 13.099 ======================= Grid point 187 (78/126) ======================= q-point: ( 0.12 0.62 -0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( 11.582 2.579 0.509) 11.877 2.415 ( 2.516 -11.566 4.354) 12.612 2.505 ( 0.539 -4.095 -4.463) 6.081 2.722 ( -2.849 -3.975 -3.076) 5.777 3.034 ( 5.864 -3.006 2.427) 7.023 3.090 ( 4.043 -5.547 0.405) 6.876 3.448 ( 12.486 8.902 0.365) 15.339 5.513 ( 2.712 -0.970 -3.428) 4.477 5.863 ( -2.771 -11.020 4.231) 12.125 10.387 ( -5.757 -8.993 0.612) 10.695 11.049 ( -7.785 23.366 2.476) 24.752 11.679 ( -28.178 -22.253 -0.271) 35.906 12.628 ( -26.875 22.288 0.270) 34.915 14.314 ( 24.837 -15.667 -6.158) 30.005 14.808 ( 19.520 2.726 0.336) 19.712 ======================= Grid point 192 (79/126) ======================= q-point: ( 0.12 0.62 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.903 ( 13.682 0.879 1.199) 13.762 2.255 ( 6.838 -10.763 6.593) 14.355 2.433 ( 6.491 -10.594 -3.671) 12.955 2.591 ( -0.232 -4.495 -3.987) 6.013 2.877 ( -2.122 -8.667 3.059) 9.433 3.220 ( 11.399 -5.559 -1.658) 12.790 3.987 ( 18.212 11.220 1.608) 21.452 5.429 ( -3.254 -18.704 4.524) 19.517 5.568 ( 4.294 -5.618 -4.334) 8.294 10.104 ( -10.285 -2.200 1.052) 10.570 10.689 ( -23.588 -14.852 -0.302) 27.876 11.332 ( -17.289 28.114 4.903) 33.367 12.479 ( -30.627 23.320 0.362) 38.497 14.541 ( 28.529 -18.335 -8.404) 34.939 15.208 ( 17.197 -2.746 -1.295) 17.463 ======================= Grid point 196 (80/126) ======================= q-point: ( 0.12 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.034 ( 8.153 -8.153 5.996) 12.996 2.283 ( 11.230 -11.230 3.268) 16.214 2.405 ( 8.864 -8.864 -2.772) 12.838 2.509 ( 1.202 -1.202 -2.859) 3.326 2.722 ( 4.592 -4.592 1.255) 6.615 3.282 ( 9.111 -9.111 -1.876) 13.021 4.445 ( -1.020 1.020 5.392) 5.581 5.034 ( 14.671 -14.671 -0.204) 20.748 5.575 ( 5.109 -5.109 -3.632) 8.086 9.931 ( -7.942 7.942 0.836) 11.262 10.297 ( -1.709 1.709 0.182) 2.424 11.453 ( -26.346 26.346 6.300) 37.787 12.394 ( -26.570 26.570 0.313) 37.577 14.656 ( 23.611 -23.611 -9.317) 34.667 15.360 ( 9.845 -9.845 -1.859) 14.046 ======================= Grid point 199 (81/126) ======================= q-point: ( 0.12 0.38 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 6.684 -12.260 12.925) 19.027 1.373 ( 6.154 -15.230 13.578) 21.311 2.040 ( 5.463 -6.458 2.346) 8.778 2.222 ( 5.452 -16.921 2.576) 17.963 2.610 ( 7.257 -12.611 -16.928) 22.321 2.926 ( -4.007 5.805 -0.548) 7.075 3.875 ( 18.422 4.955 1.416) 19.129 4.420 ( -2.965 -23.986 4.415) 24.568 5.554 ( -0.692 2.573 -5.608) 6.209 10.229 ( -2.538 2.504 0.839) 3.663 10.614 ( -15.104 -8.845 0.437) 17.509 12.360 ( 8.481 -3.744 10.462) 13.978 13.594 ( 4.210 7.560 -10.436) 13.557 13.747 ( -14.058 10.442 -1.397) 17.567 14.851 ( 7.516 0.532 3.872) 8.471 ======================= Grid point 205 (82/126) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( -1.062 -0.000 -0.000) 1.062 1.718 ( -24.186 -0.000 -0.000) 24.186 2.590 ( -13.325 -0.000 -0.000) 13.325 2.750 ( 3.520 0.000 0.000) 3.520 2.851 ( -5.955 -0.000 -0.000) 5.955 3.302 ( -3.851 -0.000 -0.000) 3.851 3.438 ( 6.940 0.000 0.000) 6.940 5.017 ( -14.965 -0.000 -0.000) 14.965 5.706 ( -7.854 -0.000 -0.000) 7.854 10.243 ( -4.768 -0.000 -0.000) 4.768 11.328 ( 17.971 0.000 0.000) 17.971 11.541 ( -21.611 -0.000 -0.000) 21.611 13.340 ( 18.277 0.000 0.000) 18.277 14.268 ( -9.153 -0.000 -0.000) 9.153 14.646 ( 2.146 0.000 0.000) 2.146 ======================= Grid point 207 (83/126) ======================= q-point: ( 0.17 0.33 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 326 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 15.464 0.000 10.150) 18.498 1.330 ( 12.990 0.000 18.261) 22.410 2.050 ( 26.110 0.000 9.958) 27.944 2.077 ( 3.519 0.000 -7.077) 7.903 2.546 ( 13.482 0.000 -13.363) 18.982 2.985 ( -8.966 -0.000 -1.848) 9.155 3.658 ( -3.334 -0.000 0.350) 3.352 4.453 ( 23.216 0.000 4.906) 23.728 5.562 ( -3.710 -0.000 -5.768) 6.858 10.257 ( -2.274 -0.000 0.712) 2.383 10.845 ( 12.608 0.000 1.401) 12.685 12.155 ( 25.088 0.000 -1.297) 25.122 13.566 ( -22.943 -0.000 -3.680) 23.236 13.940 ( -9.977 -0.000 0.173) 9.978 14.759 ( -7.882 -0.000 7.046) 10.572 ======================= Grid point 208 (84/126) ======================= q-point: ( 0.17 0.58 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( -3.084 -0.000 0.790) 3.183 2.391 ( 11.584 0.000 4.019) 12.261 2.506 ( 3.471 0.000 -4.530) 5.707 2.808 ( 14.173 0.000 -0.921) 14.203 2.862 ( -6.041 -0.000 -3.730) 7.100 3.103 ( 5.962 0.000 4.029) 7.196 3.303 ( -8.665 -0.000 0.445) 8.676 5.486 ( 0.662 0.000 -3.765) 3.823 5.894 ( 10.751 0.000 4.862) 11.799 10.446 ( 9.515 0.000 0.537) 9.530 11.129 ( -24.009 -0.000 2.658) 24.156 12.021 ( 22.513 0.000 0.239) 22.515 12.947 ( -21.326 -0.000 0.195) 21.327 14.009 ( 16.916 0.000 -6.917) 18.276 14.567 ( -4.030 -0.000 0.541) 4.066 ======================= Grid point 223 (85/126) ======================= q-point: ( 0.17 -0.67 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 302 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.503 ( 0.000 12.246 0.000) 12.246 2.549 ( 0.000 -0.835 0.000) 0.835 2.780 ( 0.000 -0.159 0.000) 0.159 3.056 ( 0.000 9.801 0.000) 9.801 3.166 ( 0.000 11.130 0.000) 11.130 3.795 ( 0.000 0.695 0.000) 0.695 4.029 ( 0.000 7.793 0.000) 7.793 5.930 ( 0.000 6.911 0.000) 6.911 5.950 ( -0.000 4.645 0.000) 4.645 9.733 ( -0.000 -15.367 0.000) 15.367 9.757 ( 0.000 -16.397 -0.000) 16.397 10.346 ( 0.000 -20.719 0.000) 20.719 10.353 ( -0.000 -21.211 -0.000) 21.211 15.920 ( 0.000 12.498 0.000) 12.498 15.925 ( 0.000 12.502 0.000) 12.502 ======================= Grid point 226 (86/126) ======================= q-point: ( 0.17 -0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 12.995 -0.770 0.000) 13.018 2.193 ( 1.292 19.830 -0.000) 19.872 2.669 ( -0.556 -3.452 0.000) 3.497 2.819 ( -0.649 -0.660 0.000) 0.926 2.914 ( 2.442 10.672 -0.000) 10.948 3.364 ( 4.399 -2.257 0.000) 4.944 3.382 ( 9.434 -8.410 0.000) 12.639 5.300 ( 3.255 9.485 -0.000) 10.028 5.907 ( 0.331 8.445 -0.000) 8.452 10.346 ( -5.925 10.815 -0.000) 12.332 10.909 ( -6.895 -15.690 0.000) 17.138 11.688 ( -27.035 22.441 -0.000) 35.135 12.612 ( -27.008 -22.038 -0.000) 34.859 14.681 ( 22.108 5.367 0.000) 22.750 14.785 ( 20.507 -7.801 0.000) 21.941 ======================= Grid point 228 (87/126) ======================= q-point: ( 0.17 -0.67 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.537 ( 0.054 -0.054 0.558) 0.563 2.693 ( -3.667 3.667 1.904) 5.525 2.713 ( -2.647 2.647 -0.817) 3.831 3.159 ( -9.085 9.085 -1.466) 12.931 3.306 ( -7.005 7.005 -5.117) 11.150 3.760 ( 1.300 -1.300 5.040) 5.365 4.143 ( -0.784 0.784 -2.685) 2.905 5.958 ( -6.378 6.378 2.533) 9.369 6.041 ( -2.516 2.516 -0.876) 3.665 9.436 ( 1.985 -1.985 0.340) 2.828 9.703 ( 13.371 -13.371 -1.072) 18.940 9.984 ( 4.751 -4.751 -1.604) 6.907 10.266 ( 18.533 -18.533 0.867) 26.224 16.033 ( -6.960 6.960 4.246) 10.720 16.072 ( -4.961 4.961 -1.587) 7.193 ======================= Grid point 230 (88/126) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( 17.104 -0.167 0.000) 17.105 2.568 ( 6.595 6.987 -0.000) 9.608 2.594 ( -1.343 -0.074 -0.000) 1.345 2.734 ( 2.745 -7.083 0.000) 7.596 3.116 ( -1.117 2.255 -0.000) 2.516 3.446 ( 11.924 -7.754 0.000) 14.223 3.556 ( 13.324 6.708 0.000) 14.917 5.544 ( 7.113 3.711 0.000) 8.023 5.967 ( -2.182 -1.869 -0.000) 2.873 10.414 ( -13.033 -11.989 -0.000) 17.709 10.432 ( -13.074 16.355 -0.000) 20.939 11.491 ( -32.704 -22.952 -0.000) 39.955 11.501 ( -33.690 22.885 -0.000) 40.728 15.072 ( 24.283 -10.419 0.000) 26.424 15.242 ( 23.234 1.230 0.000) 23.266 ======================= Grid point 235 (89/126) ======================= q-point: (-0.83 -0.17 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.197 ( 15.070 -0.118 0.000) 15.071 2.531 ( -0.284 -1.950 0.000) 1.970 2.649 ( 3.919 -8.207 0.000) 9.095 2.832 ( 12.785 -3.384 0.000) 13.225 3.059 ( 1.636 -5.871 0.000) 6.094 3.512 ( 7.482 -5.734 0.000) 9.427 4.052 ( 11.299 12.878 -0.000) 17.133 5.730 ( 9.017 -2.265 0.000) 9.297 5.761 ( -1.225 -12.682 0.000) 12.741 9.904 ( -17.056 -6.297 -0.000) 18.182 10.479 ( -19.335 20.684 -0.000) 28.314 10.532 ( -19.967 -12.674 -0.000) 23.650 11.314 ( -31.448 24.932 -0.000) 40.132 15.314 ( 21.496 -12.668 0.000) 24.951 15.630 ( 16.826 -4.011 0.000) 17.297 ======================= Grid point 240 (90/126) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.398 ( 7.273 -7.273 0.000) 10.285 2.507 ( 0.457 -0.457 0.000) 0.646 2.571 ( 4.850 -4.850 0.000) 6.859 2.934 ( 13.972 -13.972 0.000) 19.759 3.004 ( 6.746 -6.746 0.000) 9.540 3.526 ( 3.848 -3.848 0.000) 5.442 4.358 ( -4.849 4.849 -0.000) 6.857 5.562 ( 10.671 -10.671 0.000) 15.091 5.802 ( 7.144 -7.144 0.000) 10.104 9.616 ( -6.775 6.775 -0.000) 9.582 10.209 ( -3.398 3.398 -0.000) 4.805 10.492 ( -22.124 22.124 -0.000) 31.289 11.246 ( -27.905 27.905 -0.000) 39.464 15.409 ( 16.607 -16.607 0.000) 23.485 15.762 ( 10.007 -10.007 0.000) 14.152 ======================= Grid point 244 (91/126) ======================= q-point: ( 0.17 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 10.454 3.419 1.743) 11.136 2.158 ( 2.637 -12.335 7.925) 14.897 2.380 ( -1.412 -10.427 -5.373) 11.814 2.572 ( 2.678 -6.545 -5.138) 8.742 2.923 ( -1.686 -9.562 3.018) 10.168 3.003 ( 8.225 -3.112 -1.721) 8.961 3.626 ( 14.727 8.119 0.512) 16.824 5.467 ( 0.638 -4.854 -0.210) 4.900 5.540 ( -1.753 -18.060 2.082) 18.264 10.253 ( -4.574 -4.042 0.949) 6.178 11.239 ( -26.485 -19.634 -0.000) 32.969 11.610 ( -9.333 30.794 6.094) 32.749 13.064 ( -24.453 19.843 0.415) 31.494 13.947 ( 26.875 -20.236 -10.089) 35.121 14.848 ( 16.560 1.208 -0.857) 16.626 ======================= Grid point 249 (92/126) ======================= q-point: ( 0.17 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( 7.938 -4.248 7.335) 11.613 2.035 ( 10.312 -13.334 5.430) 17.709 2.218 ( 8.503 -5.483 -1.727) 10.264 2.518 ( -0.517 -4.383 -7.035) 8.305 2.677 ( 0.602 -9.640 0.999) 9.710 3.071 ( 10.309 -8.692 -1.204) 13.538 4.202 ( 20.950 9.516 2.346) 23.129 4.951 ( -3.665 -26.084 2.683) 26.477 5.487 ( 3.236 -2.844 -3.688) 5.671 10.110 ( -7.478 2.496 1.124) 7.963 10.452 ( -14.828 -7.695 -0.350) 16.709 11.964 ( -22.089 32.681 9.725) 40.627 12.937 ( -26.022 21.087 0.496) 33.497 14.102 ( 29.884 -24.538 -12.066) 40.506 15.128 ( 12.533 -4.943 -1.482) 13.553 ======================= Grid point 256 (93/126) ======================= q-point: ( 0.17 0.33 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( 13.198 -13.198 10.712) 21.520 1.161 ( 10.399 -10.399 16.304) 21.957 1.760 ( 13.461 -13.461 22.045) 29.127 2.092 ( 1.856 -1.856 -5.060) 5.700 2.347 ( 10.692 -10.692 -14.961) 21.271 3.089 ( -9.287 9.287 -2.716) 13.412 3.925 ( 9.217 -9.217 -0.190) 13.037 4.002 ( 6.611 -6.611 2.188) 9.601 5.621 ( -3.500 3.500 -5.716) 7.561 10.279 ( -2.129 2.129 0.400) 3.038 10.538 ( -2.172 2.172 1.114) 3.268 11.834 ( 37.854 -37.854 -8.685) 54.234 13.943 ( -9.905 9.905 0.223) 14.009 13.958 ( -14.388 14.388 1.369) 20.393 14.981 ( -13.728 13.728 11.619) 22.626 ======================= Grid point 258 (94/126) ======================= q-point: ( 0.21 -0.21 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 0.410 0.000 0.000) 0.410 2.187 ( -20.820 -0.000 -0.000) 20.820 2.675 ( 3.648 0.000 0.000) 3.648 2.843 ( 5.479 0.000 0.000) 5.479 2.864 ( -12.838 -0.000 -0.000) 12.838 3.274 ( 9.011 0.000 0.000) 9.011 3.324 ( 1.447 0.000 0.000) 1.447 5.267 ( -9.316 -0.000 -0.000) 9.316 5.904 ( -9.643 -0.000 -0.000) 9.643 10.407 ( -11.298 -0.000 -0.000) 11.298 10.980 ( 15.801 0.000 0.000) 15.801 12.007 ( -23.337 -0.000 -0.000) 23.337 12.935 ( 20.971 0.000 0.000) 20.971 14.416 ( -5.488 -0.000 -0.000) 5.488 14.530 ( 9.035 0.000 0.000) 9.035 ======================= Grid point 260 (95/126) ======================= q-point: ( 0.21 0.29 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 16.911 0.000 12.972) 21.313 0.996 ( 20.704 0.000 12.764) 24.323 1.626 ( 11.957 0.000 29.565) 31.892 2.052 ( -0.043 0.000 -6.699) 6.699 2.241 ( 14.695 0.000 -11.135) 18.437 3.228 ( -14.594 -0.000 -4.361) 15.232 3.710 ( -1.677 -0.000 0.307) 1.705 4.013 ( 19.077 0.000 0.221) 19.078 5.666 ( -6.094 -0.000 -5.253) 8.046 10.305 ( -2.037 -0.000 0.375) 2.071 10.647 ( 6.557 0.000 1.568) 6.742 11.275 ( 51.587 0.000 -10.350) 52.615 14.041 ( -13.362 -0.000 0.520) 13.372 14.095 ( -5.086 -0.000 0.038) 5.086 15.212 ( -36.874 -0.000 13.052) 39.116 ======================= Grid point 261 (96/126) ======================= q-point: ( 0.21 0.54 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( -4.064 -0.000 2.180) 4.612 2.134 ( 12.321 0.000 8.239) 14.822 2.454 ( 2.475 0.000 -9.916) 10.220 2.488 ( 16.824 0.000 -1.851) 16.925 2.902 ( 3.846 0.000 -1.242) 4.042 2.956 ( 6.589 0.000 2.399) 7.012 3.461 ( -6.687 -0.000 0.359) 6.696 5.454 ( 2.074 0.000 -2.778) 3.467 5.566 ( 20.327 0.000 5.179) 20.977 10.300 ( 4.692 0.000 0.845) 4.768 11.573 ( 20.784 0.000 0.528) 20.790 11.703 ( -31.896 -0.000 6.995) 32.654 13.356 ( -18.300 -0.000 0.259) 18.302 13.616 ( 21.545 0.000 -11.455) 24.401 14.640 ( -3.138 -0.000 -0.548) 3.185 ======================= Grid point 280 (97/126) ======================= q-point: ( 0.21 -0.71 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.536 ( 0.000 -0.436 0.000) 0.436 2.699 ( 0.000 6.607 0.000) 6.607 2.772 ( 0.000 -0.384 0.000) 0.384 3.279 ( 0.000 11.328 0.000) 11.328 3.370 ( 0.000 7.726 0.000) 7.726 3.734 ( 0.000 -6.060 0.000) 6.060 4.151 ( 0.000 3.998 0.000) 3.998 6.047 ( 0.000 4.062 -0.000) 4.062 6.048 ( -0.000 4.192 0.000) 4.192 9.489 ( -0.001 -7.856 0.000) 7.856 9.496 ( 0.001 -8.471 -0.000) 8.471 9.999 ( 0.003 -12.518 0.001) 12.518 10.000 ( -0.003 -12.648 -0.001) 12.648 16.111 ( 0.000 6.106 0.000) 6.106 16.116 ( 0.000 6.172 -0.000) 6.172 ======================= Grid point 283 (98/126) ======================= q-point: ( 0.21 -0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( 12.306 0.750 0.000) 12.329 2.504 ( 0.203 6.305 -0.000) 6.309 2.621 ( -1.222 1.953 -0.000) 2.304 2.684 ( 1.795 -9.777 0.000) 9.941 3.132 ( 0.471 6.638 -0.000) 6.655 3.198 ( 11.056 -9.183 0.000) 14.372 3.326 ( 7.546 0.630 0.000) 7.572 5.437 ( 3.355 3.943 -0.000) 5.177 6.012 ( -1.882 0.663 -0.000) 1.995 10.615 ( -6.509 -12.719 0.000) 14.288 10.639 ( -6.852 17.648 -0.000) 18.932 12.145 ( -28.367 -23.051 -0.000) 36.552 12.160 ( -27.844 23.185 -0.000) 36.233 14.567 ( 22.890 -13.177 0.000) 26.412 14.764 ( 21.275 2.957 0.000) 21.480 ======================= Grid point 288 (99/126) ======================= q-point: (-0.79 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.873 ( 15.858 1.539 0.000) 15.932 2.506 ( 3.100 -4.528 0.000) 5.488 2.549 ( 5.103 -10.146 0.000) 11.356 2.667 ( 2.435 -1.916 0.000) 3.099 3.067 ( -1.895 -5.647 0.000) 5.956 3.308 ( 12.037 -5.388 0.000) 13.188 3.759 ( 16.018 11.621 0.000) 19.790 5.568 ( 6.418 -1.080 0.000) 6.508 5.826 ( -4.341 -11.989 0.000) 12.750 10.213 ( -12.028 -7.395 -0.000) 14.120 10.837 ( -14.881 23.037 -0.000) 27.425 11.047 ( -29.648 -19.872 -0.000) 35.692 11.989 ( -33.381 24.263 -0.000) 41.267 14.811 ( 26.967 -14.950 0.000) 30.834 15.240 ( 20.744 -1.219 0.000) 20.780 ======================= Grid point 293 (100/126) ======================= q-point: (-0.79 -0.21 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.186 ( 12.275 -1.724 0.000) 12.396 2.475 ( 5.664 -7.667 0.000) 9.532 2.492 ( 1.861 -1.828 0.000) 2.608 2.648 ( 11.679 -13.067 0.000) 17.526 2.904 ( 2.163 -8.676 0.000) 8.942 3.409 ( 7.876 -5.268 0.000) 9.476 4.321 ( 9.617 12.451 -0.000) 15.733 5.425 ( 1.400 -19.388 0.000) 19.438 5.648 ( 7.362 -5.200 0.000) 9.013 9.844 ( -14.192 0.781 -0.000) 14.213 10.345 ( -10.396 -5.632 -0.000) 11.824 10.959 ( -22.467 25.733 -0.000) 34.161 11.848 ( -30.407 26.610 -0.000) 40.407 14.999 ( 23.304 -18.113 0.000) 29.515 15.516 ( 13.906 -7.080 0.000) 15.605 ======================= Grid point 302 (101/126) ======================= q-point: ( 0.21 0.54 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( 8.580 0.029 5.834) 10.375 1.909 ( 2.317 -12.937 10.432) 16.779 2.118 ( 0.861 -11.182 -2.608) 11.514 2.466 ( 5.908 -6.035 -13.322) 15.773 2.681 ( -0.765 -13.551 4.463) 14.288 2.916 ( 3.900 -4.184 -0.962) 5.800 3.777 ( 17.500 6.465 0.582) 18.665 5.039 ( -3.533 -26.123 4.506) 26.743 5.442 ( 1.273 -0.949 -3.808) 4.126 10.216 ( -3.235 0.154 0.868) 3.353 10.873 ( -22.951 -15.476 0.013) 27.682 12.309 ( -10.253 34.845 13.361) 38.702 13.414 ( -8.068 4.560 -2.701) 9.653 13.504 ( 14.443 -11.907 -12.642) 22.588 14.862 ( 12.401 0.532 -0.525) 12.423 ======================= Grid point 307 (102/126) ======================= q-point: ( 0.21 0.54 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( 13.662 -13.662 4.836) 19.917 1.771 ( 4.869 -4.869 13.659) 15.296 2.152 ( 4.958 -4.958 -3.134) 7.681 2.396 ( 4.634 -4.634 -3.481) 7.420 2.503 ( 8.841 -8.841 -4.050) 13.143 2.914 ( 4.797 -4.798 -0.619) 6.813 4.348 ( 5.815 -5.815 3.935) 9.116 4.418 ( 14.413 -14.413 -0.344) 20.386 5.452 ( 0.624 -0.624 -3.899) 3.997 10.182 ( -3.642 3.642 0.914) 5.231 10.405 ( -4.030 4.030 -0.140) 5.701 12.591 ( -23.171 23.171 17.395) 37.100 13.349 ( -19.238 19.238 0.402) 27.209 13.561 ( 24.665 -24.665 -18.336) 39.407 15.013 ( 5.978 -5.978 -0.515) 8.470 ======================= Grid point 312 (103/126) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( -1.203 -0.000 -0.000) 1.203 2.514 ( -5.423 -0.000 -0.000) 5.423 2.638 ( -5.109 -0.000 -0.000) 5.109 2.665 ( 10.871 0.000 0.000) 10.871 3.064 ( 11.492 0.000 0.000) 11.492 3.108 ( -10.810 -0.000 -0.000) 10.810 3.262 ( 4.298 0.000 0.000) 4.298 5.403 ( -3.987 -0.000 -0.000) 3.987 6.033 ( -1.655 -0.000 -0.000) 1.655 10.682 ( 13.030 0.000 0.000) 13.030 10.710 ( -18.131 -0.000 -0.000) 18.131 12.487 ( 22.421 0.000 0.000) 22.421 12.488 ( -23.186 -0.000 -0.000) 23.186 14.284 ( 14.610 0.000 0.000) 14.610 14.506 ( -3.543 -0.000 -0.000) 3.543 ======================= Grid point 314 (104/126) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( -0.000 -0.000 15.936) 15.936 0.691 ( -0.000 -0.000 15.936) 15.936 1.525 ( -0.000 -0.000 36.670) 36.670 2.055 ( 0.000 0.000 -6.413) 6.413 2.055 ( 0.000 0.000 -6.413) 6.413 3.489 ( 0.000 0.000 -10.662) 10.662 3.727 ( -0.000 -0.000 0.294) 0.294 3.727 ( -0.000 -0.000 0.294) 0.294 5.756 ( 0.000 0.000 -4.689) 4.689 10.329 ( -0.000 -0.000 0.295) 0.295 10.579 ( -0.000 -0.000 1.622) 1.622 10.579 ( -0.000 -0.000 1.622) 1.622 14.148 ( 0.000 0.000 -0.016) 0.016 14.148 ( 0.000 0.000 -0.016) 0.016 15.754 ( -0.000 -0.000 0.192) 0.192 ======================= Grid point 315 (105/126) ======================= q-point: ( 0.25 0.50 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( -1.003 -0.000 6.013) 6.096 1.894 ( 11.322 0.000 13.126) 17.334 2.134 ( 16.410 0.000 -5.065) 17.173 2.369 ( 6.856 0.000 -13.023) 14.718 2.692 ( 12.952 0.000 4.183) 13.610 2.886 ( 1.773 0.000 -1.576) 2.372 3.580 ( -4.928 -0.000 0.287) 4.936 5.076 ( 26.164 0.000 5.010) 26.639 5.430 ( 0.272 0.000 -3.907) 3.917 10.249 ( 0.417 0.000 0.740) 0.849 11.178 ( 17.337 0.000 0.790) 17.355 12.387 ( -27.450 -0.000 15.289) 31.421 13.156 ( 17.160 0.000 -18.532) 25.257 13.693 ( -14.366 -0.000 0.220) 14.368 14.705 ( -3.739 -0.000 0.178) 3.744 ======================= Grid point 338 (106/126) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.532 ( -0.000 -0.000 0.000) 0.000 2.768 ( -0.000 -0.000 -1.030) 1.030 2.768 ( -0.000 -0.000 1.030) 1.030 3.454 ( -0.000 -0.000 -7.322) 7.322 3.454 ( -0.000 -0.000 7.323) 7.323 3.614 ( 0.000 0.000 0.000) 0.000 4.192 ( -0.000 -0.000 0.000) 0.000 6.092 ( -0.000 -0.000 -3.327) 3.327 6.092 ( 0.000 0.000 3.327) 3.327 9.411 ( 0.000 0.000 -0.479) 0.479 9.411 ( -0.000 -0.000 0.479) 0.479 9.863 ( 0.000 0.000 -1.210) 1.210 9.863 ( -0.000 -0.000 1.210) 1.210 16.173 ( 0.000 0.000 0.000) 0.000 16.179 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 343 (107/126) ======================= q-point: (-0.75 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( 11.339 2.953 0.000) 11.717 2.458 ( 0.736 -5.594 0.000) 5.642 2.464 ( 2.872 -10.812 0.000) 11.187 2.686 ( -3.354 -2.476 -0.000) 4.169 3.043 ( 12.956 -4.505 0.000) 13.717 3.116 ( -2.428 -5.586 0.000) 6.091 3.452 ( 12.416 8.906 0.000) 15.280 5.471 ( 3.036 -0.315 0.000) 3.052 5.910 ( -3.340 -10.669 0.000) 11.180 10.393 ( -5.689 -8.694 0.000) 10.390 11.074 ( -7.955 24.896 -0.000) 26.136 11.676 ( -28.438 -22.334 -0.000) 36.160 12.631 ( -26.853 22.341 -0.000) 34.931 14.251 ( 25.347 -17.515 0.000) 30.810 14.811 ( 19.372 1.766 0.000) 19.453 ======================= Grid point 348 (108/126) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( 13.590 2.261 0.000) 13.777 2.348 ( 5.704 -8.651 0.000) 10.362 2.373 ( 6.897 -9.798 0.000) 11.982 2.543 ( 1.017 -7.520 0.000) 7.589 2.910 ( -2.039 -9.347 0.000) 9.566 3.206 ( 11.273 -5.463 0.000) 12.527 4.002 ( 19.072 11.609 0.000) 22.327 5.481 ( -5.155 -21.149 0.000) 21.768 5.517 ( 5.126 -3.378 0.000) 6.139 10.115 ( -10.349 -2.101 -0.000) 10.560 10.686 ( -23.415 -14.920 -0.000) 27.765 11.382 ( -17.978 30.048 -0.000) 35.015 12.483 ( -30.719 23.419 -0.000) 38.628 14.454 ( 29.291 -19.977 0.000) 35.455 15.195 ( 17.050 -3.154 0.000) 17.339 ======================= Grid point 353 (109/126) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.102 ( 6.194 -6.194 0.000) 8.760 2.345 ( 14.203 -14.203 0.000) 20.086 2.348 ( 5.776 -5.776 0.000) 8.168 2.465 ( 1.961 -1.961 0.000) 2.773 2.742 ( 5.655 -5.655 0.000) 7.997 3.266 ( 8.818 -8.818 0.000) 12.471 4.499 ( -0.953 0.953 -0.000) 1.348 5.032 ( 14.666 -14.666 0.000) 20.741 5.537 ( 5.135 -5.135 0.000) 7.262 9.939 ( -8.112 8.112 -0.000) 11.471 10.299 ( -1.437 1.437 -0.000) 2.032 11.518 ( -27.976 27.976 -0.000) 39.564 12.397 ( -26.645 26.645 -0.000) 37.681 14.560 ( 24.861 -24.861 0.000) 35.159 15.341 ( 9.872 -9.872 0.000) 13.961 ======================= Grid point 362 (110/126) ======================= q-point: ( 0.25 0.50 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( 6.013 -16.520 7.738) 19.208 1.674 ( 4.561 -8.657 13.617) 16.768 2.007 ( 7.084 -1.151 -3.832) 8.136 2.274 ( 8.367 -11.643 -11.952) 18.666 2.401 ( -0.574 -12.510 8.048) 14.886 2.890 ( -1.335 2.121 -3.489) 4.296 3.889 ( 19.812 4.418 0.321) 20.301 4.483 ( -3.452 -26.969 2.099) 27.270 5.454 ( -0.508 2.182 -4.107) 4.679 10.243 ( -2.298 2.044 0.543) 3.123 10.622 ( -15.783 -8.296 0.352) 17.834 12.516 ( 26.744 -27.944 5.280) 39.039 13.418 ( -8.206 28.733 -6.545) 30.590 13.742 ( -17.289 12.381 0.086) 21.265 14.901 ( 4.296 4.736 1.471) 6.561 ======================= Grid point 368 (111/126) ======================= q-point: ( 0.29 0.71 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( -3.558 -0.000 -0.000) 3.558 2.434 ( 10.780 0.000 0.000) 10.780 2.458 ( 5.446 0.000 0.000) 5.446 2.798 ( 14.441 0.000 0.000) 14.441 2.821 ( -7.003 -0.000 -0.000) 7.003 3.150 ( 6.648 0.000 0.000) 6.648 3.308 ( -8.621 -0.000 -0.000) 8.621 5.440 ( 0.058 0.000 0.000) 0.058 5.947 ( 10.153 0.000 0.000) 10.153 10.451 ( 9.225 0.000 0.000) 9.225 11.157 ( -25.612 -0.000 -0.000) 25.612 12.023 ( 22.372 0.000 0.000) 22.372 12.949 ( -21.387 -0.000 -0.000) 21.387 13.938 ( 19.023 0.000 0.000) 19.023 14.572 ( -3.058 -0.000 -0.000) 3.058 ======================= Grid point 372 (112/126) ======================= q-point: ( 0.29 0.46 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 13.955 0.000 11.275) 17.940 1.620 ( 16.897 0.000 11.373) 20.368 1.915 ( 3.326 0.000 -9.343) 9.917 2.188 ( 8.623 0.000 -2.664) 9.025 2.413 ( 13.431 0.000 5.904) 14.671 2.916 ( -4.960 -0.000 -5.513) 7.416 3.664 ( -3.285 -0.000 0.236) 3.293 4.519 ( 27.198 0.000 2.050) 27.275 5.461 ( -3.572 -0.000 -4.119) 5.452 10.269 ( -1.929 -0.000 0.468) 1.985 10.870 ( 12.417 0.000 0.988) 12.456 12.115 ( 41.463 0.000 -2.240) 41.523 13.525 ( -36.341 -0.000 -0.948) 36.353 13.943 ( -9.848 -0.000 0.122) 9.848 14.855 ( -13.879 -0.000 3.049) 14.210 ======================= Grid point 404 (113/126) ======================= q-point: (-0.71 -0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( 10.105 4.478 0.000) 11.053 2.267 ( 2.157 -7.855 0.000) 8.146 2.299 ( 0.170 -10.727 0.000) 10.728 2.516 ( 2.334 -11.228 0.000) 11.468 2.959 ( -2.191 -9.407 0.000) 9.659 2.985 ( 8.875 -3.021 0.000) 9.375 3.631 ( 14.918 8.185 0.000) 17.016 5.440 ( 2.371 -2.182 0.000) 3.222 5.583 ( -3.981 -20.710 0.000) 21.089 10.262 ( -4.476 -3.991 -0.000) 5.997 11.239 ( -26.913 -19.844 -0.000) 33.438 11.674 ( -9.915 33.675 -0.000) 35.104 13.068 ( -24.413 19.971 -0.000) 31.541 13.842 ( 27.891 -22.562 0.000) 35.875 14.839 ( 16.323 0.971 0.000) 16.352 ======================= Grid point 409 (114/126) ======================= q-point: (-0.71 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( 8.730 0.802 0.000) 8.767 2.094 ( 9.155 -15.798 0.000) 18.259 2.213 ( 6.034 -4.659 0.000) 7.624 2.412 ( 3.897 -6.069 0.000) 7.212 2.700 ( -0.947 -10.249 0.000) 10.293 3.062 ( 10.083 -8.322 0.000) 13.073 4.224 ( 22.409 9.788 0.000) 24.453 4.979 ( -5.057 -27.011 0.000) 27.480 5.449 ( 3.280 -2.808 0.000) 4.317 10.122 ( -7.454 2.481 -0.000) 7.856 10.449 ( -14.749 -7.678 -0.000) 16.628 12.066 ( -24.061 35.975 -0.000) 43.280 12.942 ( -26.187 21.114 -0.000) 33.639 13.975 ( 31.740 -27.072 0.000) 41.717 15.113 ( 12.178 -4.757 0.000) 13.074 ======================= Grid point 423 (115/126) ======================= q-point: ( 0.29 0.46 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 10.770 -10.770 8.437) 17.412 1.429 ( 14.553 -14.553 11.825) 23.737 1.988 ( 2.922 -2.922 -5.067) 6.539 2.063 ( 6.614 -6.614 -9.773) 13.528 2.231 ( 3.159 -3.159 19.893) 20.388 2.985 ( -6.205 6.205 -8.107) 11.947 3.922 ( 8.933 -8.933 -0.128) 12.634 4.014 ( 9.421 -9.421 -0.260) 13.325 5.524 ( -4.034 4.034 -3.847) 6.881 10.285 ( -1.977 1.977 0.247) 2.806 10.558 ( -2.594 2.594 0.825) 3.760 11.722 ( 41.021 -41.021 -3.415) 58.114 13.947 ( -9.732 9.732 0.158) 13.764 13.970 ( -14.326 14.326 0.223) 20.262 15.129 ( -16.842 16.842 4.337) 24.209 ======================= Grid point 424 (116/126) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( -5.146 -0.000 -0.000) 5.146 2.248 ( 6.926 0.000 0.000) 6.926 2.322 ( 8.060 0.000 0.000) 8.060 2.469 ( 17.651 0.000 0.000) 17.651 2.889 ( 0.099 0.000 0.000) 0.099 2.984 ( 9.537 0.000 0.000) 9.537 3.464 ( -6.647 -0.000 -0.000) 6.647 5.416 ( 1.783 0.000 0.000) 1.783 5.626 ( 20.563 0.000 0.000) 20.563 10.308 ( 4.657 0.000 0.000) 4.657 11.578 ( 20.642 0.000 0.000) 20.642 11.777 ( -35.080 -0.000 -0.000) 35.080 13.359 ( -18.304 -0.000 -0.000) 18.304 13.496 ( 24.405 0.000 0.000) 24.405 14.634 ( -3.013 -0.000 -0.000) 3.013 ======================= Grid point 428 (117/126) ======================= q-point: ( 0.33 0.42 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 15.105 0.000 10.507) 18.400 1.210 ( 20.238 0.000 9.034) 22.163 1.912 ( -1.018 0.000 -6.992) 7.065 2.030 ( 8.075 0.000 -4.810) 9.399 2.213 ( 4.077 -0.000 23.709) 24.057 3.074 ( -9.604 -0.000 -11.442) 14.938 3.715 ( -1.654 -0.000 0.208) 1.667 4.001 ( 21.742 0.000 -0.904) 21.761 5.576 ( -7.005 -0.000 -3.552) 7.854 10.312 ( -1.858 -0.000 0.248) 1.875 10.674 ( 6.465 0.000 1.105) 6.558 11.157 ( 45.241 0.000 -3.116) 45.348 14.045 ( -12.221 -0.000 0.028) 12.221 14.096 ( -4.997 -0.000 0.027) 4.997 15.364 ( -31.219 -0.000 4.043) 31.480 ======================= Grid point 466 (118/126) ======================= q-point: (-0.67 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.757 ( 8.613 4.719 0.000) 9.821 1.997 ( -0.079 -17.838 0.000) 17.838 2.150 ( 0.414 -3.716 0.000) 3.739 2.281 ( 8.813 -12.276 0.000) 15.112 2.738 ( -1.984 -11.524 0.000) 11.693 2.898 ( 5.156 -4.777 0.000) 7.029 3.782 ( 17.837 6.426 0.000) 18.959 5.084 ( -4.038 -27.102 0.000) 27.401 5.402 ( 1.383 -1.060 0.000) 1.743 10.224 ( -3.104 0.041 -0.000) 3.105 10.873 ( -23.353 -15.373 -0.000) 27.958 12.461 ( -13.531 42.479 -0.000) 44.582 13.301 ( 31.225 -30.641 0.000) 43.748 13.444 ( -21.092 16.497 -0.000) 26.777 14.856 ( 11.888 1.057 0.000) 11.935 ======================= Grid point 471 (119/126) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( 12.909 -12.909 0.000) 18.257 1.950 ( 1.120 -1.120 0.000) 1.583 2.115 ( 5.321 -5.321 0.000) 7.525 2.247 ( 10.874 -10.874 0.000) 15.379 2.544 ( 3.738 -3.738 0.000) 5.286 2.902 ( 6.104 -6.104 0.000) 8.632 4.386 ( 6.541 -6.541 0.000) 9.250 4.415 ( 14.435 -14.435 0.000) 20.414 5.411 ( 0.774 -0.774 0.000) 1.095 10.192 ( -3.409 3.409 -0.000) 4.821 10.403 ( -4.272 4.272 -0.000) 6.041 12.811 ( -34.220 34.220 -0.000) 48.394 13.331 ( 35.386 -35.386 0.000) 50.043 13.353 ( -19.207 19.207 -0.000) 27.163 15.007 ( 5.257 -5.257 0.000) 7.435 ======================= Grid point 481 (120/126) ======================= q-point: ( 0.38 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( -5.361 -0.000 -0.000) 5.361 2.076 ( 20.398 0.000 0.000) 20.398 2.105 ( 13.643 0.000 0.000) 13.643 2.155 ( 2.448 0.000 0.000) 2.448 2.762 ( 11.660 0.000 0.000) 11.660 2.848 ( 2.712 0.000 0.000) 2.712 3.583 ( -4.897 -0.000 -0.000) 4.897 5.127 ( 27.264 0.000 0.000) 27.264 5.388 ( 0.413 0.000 0.000) 0.413 10.257 ( 0.528 0.000 0.000) 0.528 11.186 ( 17.221 0.000 0.000) 17.221 12.603 ( -44.601 -0.000 -0.000) 44.601 12.907 ( 33.670 0.000 0.000) 33.670 13.695 ( -14.327 -0.000 -0.000) 14.327 14.706 ( -4.550 -0.000 -0.000) 4.550 ======================= Grid point 485 (121/126) ======================= q-point: ( 0.38 0.38 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( -0.000 -0.000 10.964) 10.964 0.960 ( -0.000 -0.000 10.964) 10.964 1.925 ( 0.000 0.000 -6.238) 6.238 1.925 ( 0.000 0.000 -6.238) 6.238 2.191 ( -0.000 -0.000 31.310) 31.310 3.218 ( 0.000 0.000 -17.204) 17.204 3.732 ( -0.000 -0.000 0.199) 0.199 3.732 ( -0.000 -0.000 0.199) 0.199 5.673 ( 0.000 0.000 -3.362) 3.362 10.334 ( -0.000 -0.000 0.209) 0.209 10.608 ( -0.000 -0.000 1.143) 1.143 10.608 ( -0.000 -0.000 1.143) 1.143 14.147 ( 0.000 0.000 -0.012) 0.012 14.147 ( 0.000 0.000 -0.012) 0.012 15.758 ( -0.000 -0.000 0.135) 0.135 ======================= Grid point 530 (122/126) ======================= q-point: (-0.62 -0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 2.929 -18.339 0.000) 18.572 1.849 ( 7.329 4.164 0.000) 8.429 1.972 ( 14.626 -17.987 0.000) 23.183 2.076 ( -1.604 -4.995 0.000) 5.246 2.534 ( -1.464 -6.444 0.000) 6.608 2.830 ( 1.340 -1.235 0.000) 1.823 3.892 ( 20.079 4.172 0.000) 20.507 4.503 ( -3.412 -28.332 0.000) 28.537 5.411 ( -0.486 2.182 -0.000) 2.235 10.248 ( -2.208 1.850 -0.000) 2.881 10.626 ( -16.040 -8.052 -0.000) 17.948 12.566 ( 36.343 -40.687 0.000) 54.554 13.354 ( -16.721 41.035 -0.000) 44.311 13.743 ( -17.437 12.485 -0.000) 21.446 14.915 ( 3.191 6.123 -0.000) 6.904 ======================= Grid point 540 (123/126) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( 20.975 0.000 0.000) 20.975 1.748 ( 20.719 0.000 0.000) 20.719 1.759 ( -4.298 -0.000 -0.000) 4.298 2.105 ( 4.285 0.000 0.000) 4.285 2.557 ( 5.943 0.000 0.000) 5.943 2.820 ( -0.560 -0.000 -0.000) 0.560 3.666 ( -3.265 -0.000 -0.000) 3.265 4.538 ( 28.997 0.000 0.000) 28.997 5.419 ( -3.731 -0.000 -0.000) 3.731 10.274 ( -1.794 -0.000 -0.000) 1.794 10.880 ( 12.338 0.000 0.000) 12.338 12.090 ( 45.488 0.000 0.000) 45.488 13.518 ( -39.685 -0.000 -0.000) 39.685 13.944 ( -9.794 -0.000 -0.000) 9.794 14.884 ( -15.642 -0.000 -0.000) 15.642 ======================= Grid point 594 (124/126) ======================= q-point: ( 0.42 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 9.813 -9.813 0.000) 13.878 1.577 ( 18.690 -18.690 0.000) 26.431 1.918 ( 1.778 -1.778 0.000) 2.515 1.930 ( 3.468 -3.468 0.000) 4.904 2.511 ( -2.937 2.937 -0.000) 4.154 2.842 ( -1.760 1.760 -0.000) 2.489 3.920 ( 8.817 -8.817 0.000) 12.469 4.009 ( 10.370 -10.370 0.000) 14.666 5.485 ( -4.280 4.280 -0.000) 6.053 10.288 ( -1.927 1.927 -0.000) 2.725 10.567 ( -2.754 2.754 -0.000) 3.895 11.690 ( 41.277 -41.277 0.000) 58.375 13.949 ( -9.661 9.661 -0.000) 13.663 13.972 ( -14.223 14.223 -0.000) 20.114 15.169 ( -17.318 17.318 -0.000) 24.492 ======================= Grid point 599 (125/126) ======================= q-point: ( 0.46 0.54 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 15.618 0.000 0.000) 15.618 1.309 ( 19.577 0.000 0.000) 19.577 1.829 ( -2.360 -0.000 -0.000) 2.360 1.954 ( 8.389 0.000 0.000) 8.389 2.563 ( -4.751 -0.000 -0.000) 4.751 2.867 ( -3.221 -0.000 -0.000) 3.221 3.717 ( -1.646 -0.000 -0.000) 1.646 3.991 ( 22.255 0.000 0.000) 22.255 5.540 ( -7.291 -0.000 -0.000) 7.291 10.314 ( -1.793 -0.000 -0.000) 1.793 10.686 ( 6.426 0.000 0.000) 6.426 11.129 ( 42.958 0.000 0.000) 42.958 14.045 ( -12.021 -0.000 -0.000) 12.021 14.096 ( -4.960 -0.000 -0.000) 4.960 15.400 ( -29.429 -0.000 -0.000) 29.429 ======================= Grid point 659 (126/126) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( -0.000 -0.000 0.000) 0.000 1.076 ( -0.000 -0.000 0.000) 0.000 1.854 ( -0.000 -0.000 0.000) 0.000 1.854 ( -0.000 -0.000 0.000) 0.000 2.638 ( -0.000 -0.000 0.000) 0.000 2.909 ( -0.000 -0.000 0.000) 0.000 3.734 ( -0.000 -0.000 0.000) 0.000 3.734 ( -0.000 -0.000 0.000) 0.000 5.639 ( -0.000 -0.000 0.000) 0.000 10.336 ( -0.000 -0.000 0.000) 0.000 10.619 ( -0.000 -0.000 0.000) 0.000 10.619 ( -0.000 -0.000 0.000) 0.000 14.147 ( -0.000 -0.000 0.000) 0.000 14.147 ( -0.000 -0.000 0.000) 0.000 15.759 ( -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 3/17280 10.0 520.739 520.739 485.689 -0.000 0.000 0.000 3/17280 20.0 114.979 114.979 88.409 -0.000 0.000 0.000 3/17280 30.0 66.635 66.635 42.175 -0.000 0.000 0.000 3/17280 40.0 51.754 51.754 28.846 -0.000 0.000 0.000 3/17280 50.0 43.246 43.246 22.350 -0.000 0.000 0.000 3/17280 60.0 37.328 37.328 18.380 -0.000 0.000 0.000 3/17280 70.0 32.908 32.908 15.656 -0.000 0.000 0.000 3/17280 80.0 29.476 29.476 13.654 -0.000 0.000 0.000 3/17280 90.0 26.730 26.730 12.112 -0.000 0.000 0.000 3/17280 100.0 24.481 24.481 10.885 -0.000 0.000 0.000 3/17280 110.0 22.601 22.601 9.884 -0.000 0.000 0.000 3/17280 120.0 21.004 21.004 9.051 -0.000 0.000 0.000 3/17280 130.0 19.627 19.627 8.347 -0.000 0.000 0.000 3/17280 140.0 18.427 18.427 7.745 -0.000 0.000 0.000 3/17280 150.0 17.371 17.371 7.224 -0.000 0.000 0.000 3/17280 160.0 16.432 16.432 6.769 -0.000 0.000 0.000 3/17280 170.0 15.591 15.591 6.368 -0.000 0.000 0.000 3/17280 180.0 14.834 14.834 6.013 -0.000 0.000 0.000 3/17280 190.0 14.147 14.147 5.695 -0.000 0.000 0.000 3/17280 200.0 13.522 13.522 5.409 -0.000 0.000 0.000 3/17280 210.0 12.950 12.950 5.151 -0.000 0.000 0.000 3/17280 220.0 12.424 12.424 4.916 -0.000 0.000 0.000 3/17280 230.0 11.940 11.940 4.703 -0.000 0.000 0.000 3/17280 240.0 11.491 11.491 4.507 -0.000 0.000 0.000 3/17280 250.0 11.075 11.075 4.327 -0.000 0.000 0.000 3/17280 260.0 10.687 10.687 4.161 -0.000 0.000 0.000 3/17280 270.0 10.326 10.326 4.007 -0.000 0.000 0.000 3/17280 280.0 9.988 9.988 3.864 -0.000 0.000 0.000 3/17280 290.0 9.671 9.671 3.731 -0.000 0.000 0.000 3/17280 300.0 9.373 9.373 3.608 -0.000 0.000 0.000 3/17280 310.0 9.093 9.093 3.492 -0.000 0.000 0.000 3/17280 320.0 8.829 8.829 3.383 -0.000 0.000 0.000 3/17280 330.0 8.580 8.580 3.281 -0.000 0.000 0.000 3/17280 340.0 8.344 8.344 3.185 -0.000 0.000 0.000 3/17280 350.0 8.121 8.121 3.095 -0.000 0.000 0.000 3/17280 360.0 7.909 7.909 3.009 -0.000 0.000 0.000 3/17280 370.0 7.707 7.707 2.928 -0.000 0.000 0.000 3/17280 380.0 7.516 7.516 2.852 -0.000 0.000 0.000 3/17280 390.0 7.334 7.334 2.779 -0.000 0.000 0.000 3/17280 400.0 7.160 7.160 2.710 -0.000 0.000 0.000 3/17280 410.0 6.994 6.994 2.644 -0.000 0.000 0.000 3/17280 420.0 6.836 6.836 2.582 -0.000 0.000 0.000 3/17280 430.0 6.685 6.685 2.522 -0.000 0.000 0.000 3/17280 440.0 6.540 6.540 2.465 -0.000 0.000 0.000 3/17280 450.0 6.401 6.401 2.411 -0.000 0.000 0.000 3/17280 460.0 6.268 6.268 2.359 -0.000 0.000 0.000 3/17280 470.0 6.140 6.140 2.309 -0.000 0.000 0.000 3/17280 480.0 6.017 6.017 2.261 -0.000 0.000 0.000 3/17280 490.0 5.899 5.899 2.215 -0.000 0.000 0.000 3/17280 500.0 5.786 5.786 2.171 -0.000 0.000 0.000 3/17280 510.0 5.677 5.677 2.129 -0.000 0.000 0.000 3/17280 520.0 5.571 5.571 2.088 -0.000 0.000 0.000 3/17280 530.0 5.470 5.470 2.049 -0.000 0.000 0.000 3/17280 540.0 5.372 5.372 2.012 -0.000 0.000 0.000 3/17280 550.0 5.278 5.278 1.975 -0.000 0.000 0.000 3/17280 560.0 5.187 5.187 1.940 -0.000 0.000 0.000 3/17280 570.0 5.098 5.098 1.906 -0.000 0.000 0.000 3/17280 580.0 5.013 5.013 1.874 -0.000 0.000 0.000 3/17280 590.0 4.931 4.931 1.842 -0.000 0.000 0.000 3/17280 600.0 4.851 4.851 1.812 -0.000 0.000 0.000 3/17280 610.0 4.774 4.774 1.782 -0.000 0.000 0.000 3/17280 620.0 4.699 4.699 1.754 -0.000 0.000 0.000 3/17280 630.0 4.626 4.626 1.726 -0.000 0.000 0.000 3/17280 640.0 4.556 4.556 1.699 -0.000 0.000 0.000 3/17280 650.0 4.488 4.488 1.673 -0.000 0.000 0.000 3/17280 660.0 4.422 4.422 1.648 -0.000 0.000 0.000 3/17280 670.0 4.357 4.357 1.624 -0.000 0.000 0.000 3/17280 680.0 4.295 4.295 1.600 -0.000 0.000 0.000 3/17280 690.0 4.234 4.234 1.577 -0.000 0.000 0.000 3/17280 700.0 4.175 4.175 1.554 -0.000 0.000 0.000 3/17280 710.0 4.117 4.117 1.533 -0.000 0.000 0.000 3/17280 720.0 4.062 4.062 1.512 -0.000 0.000 0.000 3/17280 730.0 4.007 4.007 1.491 -0.000 0.000 0.000 3/17280 740.0 3.954 3.954 1.471 -0.000 0.000 0.000 3/17280 750.0 3.903 3.903 1.451 -0.000 0.000 0.000 3/17280 760.0 3.852 3.852 1.433 -0.000 0.000 0.000 3/17280 770.0 3.803 3.803 1.414 -0.000 0.000 0.000 3/17280 780.0 3.755 3.755 1.396 -0.000 0.000 0.000 3/17280 790.0 3.709 3.709 1.378 -0.000 0.000 0.000 3/17280 800.0 3.663 3.663 1.361 -0.000 0.000 0.000 3/17280 810.0 3.619 3.619 1.345 -0.000 0.000 0.000 3/17280 820.0 3.576 3.576 1.328 -0.000 0.000 0.000 3/17280 830.0 3.533 3.533 1.312 -0.000 0.000 0.000 3/17280 840.0 3.492 3.492 1.297 -0.000 0.000 0.000 3/17280 850.0 3.452 3.452 1.282 -0.000 0.000 0.000 3/17280 860.0 3.412 3.412 1.267 -0.000 0.000 0.000 3/17280 870.0 3.374 3.374 1.252 -0.000 0.000 0.000 3/17280 880.0 3.336 3.336 1.238 -0.000 0.000 0.000 3/17280 890.0 3.299 3.299 1.224 -0.000 0.000 0.000 3/17280 900.0 3.263 3.263 1.211 -0.000 0.000 0.000 3/17280 910.0 3.228 3.228 1.198 -0.000 0.000 0.000 3/17280 920.0 3.193 3.193 1.185 -0.000 0.000 0.000 3/17280 930.0 3.159 3.159 1.172 -0.000 0.000 0.000 3/17280 940.0 3.126 3.126 1.160 -0.000 0.000 0.000 3/17280 950.0 3.094 3.094 1.148 -0.000 0.000 0.000 3/17280 960.0 3.062 3.062 1.136 -0.000 0.000 0.000 3/17280 970.0 3.031 3.031 1.124 -0.000 0.000 0.000 3/17280 980.0 3.001 3.001 1.113 -0.000 0.000 0.000 3/17280 990.0 2.971 2.971 1.101 -0.000 0.000 0.000 3/17280 1000.0 2.941 2.941 1.090 -0.000 0.000 0.000 3/17280 Thermal conductivity related properties were written into "kappa-m41224.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:47:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|