----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:33:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -1.699857980000000 1.699857980000000 6.677187265000000 b 1.699857980000000 -1.699857980000000 6.677187265000000 c 1.699857980000000 1.699857980000000 -6.677187265000000 Atomic positions (fractional): *1 O 0.85105937624917 0.85105937624917 0.00000000000000 15.999 2 O 0.14894062375083 0.14894062375083 0.00000000000000 15.999 *3 Na 0.67627165121970 0.67627165121970 0.00000000000000 22.990 4 Na 0.32372834878030 0.32372834878030 0.00000000000000 22.990 *5 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.399715960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.399715960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.354374529999999 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.35105937624917 15.999 > 1 2 O 0.00000000000000 0.00000000000000 0.14894062375083 15.999 > 2 3 O 0.00000000000000 0.00000000000000 0.85105937624917 15.999 > 1 4 O 0.50000000000000 0.50000000000000 0.64894062375083 15.999 > 2 *5 Na 0.50000000000000 0.50000000000000 0.17627165121970 22.990 > 3 6 Na 0.00000000000000 0.00000000000000 0.32372834878030 22.990 > 4 7 Na 0.00000000000000 0.00000000000000 0.67627165121970 22.990 > 3 8 Na 0.50000000000000 0.50000000000000 0.82372834878030 22.990 > 4 *9 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 5 10 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.199147880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.199147880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.354374529999999 Atomic positions (fractional): *1 O 0.16666666666667 0.16666666666667 0.35105937624917 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.35105937624917 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.35105937624917 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.35105937624917 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.35105937624917 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.35105937624917 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.35105937624917 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.35105937624917 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.35105937624917 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.14894062375083 15.999 > 2 11 O 0.33333333333333 0.00000000000000 0.14894062375083 15.999 > 2 12 O 0.66666666666667 0.00000000000000 0.14894062375083 15.999 > 2 13 O 0.00000000000000 0.33333333333333 0.14894062375083 15.999 > 2 14 O 0.33333333333333 0.33333333333333 0.14894062375083 15.999 > 2 15 O 0.66666666666667 0.33333333333333 0.14894062375083 15.999 > 2 16 O 0.00000000000000 0.66666666666667 0.14894062375083 15.999 > 2 17 O 0.33333333333333 0.66666666666667 0.14894062375083 15.999 > 2 18 O 0.66666666666667 0.66666666666667 0.14894062375083 15.999 > 2 19 O 0.00000000000000 0.00000000000000 0.85105937624917 15.999 > 1 20 O 0.33333333333333 0.00000000000000 0.85105937624917 15.999 > 1 21 O 0.66666666666667 0.00000000000000 0.85105937624917 15.999 > 1 22 O 0.00000000000000 0.33333333333333 0.85105937624917 15.999 > 1 23 O 0.33333333333333 0.33333333333333 0.85105937624917 15.999 > 1 24 O 0.66666666666667 0.33333333333333 0.85105937624917 15.999 > 1 25 O 0.00000000000000 0.66666666666667 0.85105937624917 15.999 > 1 26 O 0.33333333333333 0.66666666666667 0.85105937624917 15.999 > 1 27 O 0.66666666666667 0.66666666666667 0.85105937624917 15.999 > 1 28 O 0.16666666666667 0.16666666666667 0.64894062375083 15.999 > 2 29 O 0.50000000000000 0.16666666666667 0.64894062375083 15.999 > 2 30 O 0.83333333333333 0.16666666666667 0.64894062375083 15.999 > 2 31 O 0.16666666666667 0.50000000000000 0.64894062375083 15.999 > 2 32 O 0.50000000000000 0.50000000000000 0.64894062375083 15.999 > 2 33 O 0.83333333333333 0.50000000000000 0.64894062375083 15.999 > 2 34 O 0.16666666666667 0.83333333333333 0.64894062375083 15.999 > 2 35 O 0.50000000000000 0.83333333333333 0.64894062375083 15.999 > 2 36 O 0.83333333333333 0.83333333333333 0.64894062375083 15.999 > 2 *37 Na 0.16666666666667 0.16666666666667 0.17627165121970 22.990 > 3 38 Na 0.50000000000000 0.16666666666667 0.17627165121970 22.990 > 3 39 Na 0.83333333333333 0.16666666666667 0.17627165121970 22.990 > 3 40 Na 0.16666666666667 0.50000000000000 0.17627165121970 22.990 > 3 41 Na 0.50000000000000 0.50000000000000 0.17627165121970 22.990 > 3 42 Na 0.83333333333333 0.50000000000000 0.17627165121970 22.990 > 3 43 Na 0.16666666666667 0.83333333333333 0.17627165121970 22.990 > 3 44 Na 0.50000000000000 0.83333333333333 0.17627165121970 22.990 > 3 45 Na 0.83333333333333 0.83333333333333 0.17627165121970 22.990 > 3 46 Na 0.00000000000000 0.00000000000000 0.32372834878030 22.990 > 4 47 Na 0.33333333333333 0.00000000000000 0.32372834878030 22.990 > 4 48 Na 0.66666666666667 0.00000000000000 0.32372834878030 22.990 > 4 49 Na 0.00000000000000 0.33333333333333 0.32372834878030 22.990 > 4 50 Na 0.33333333333333 0.33333333333333 0.32372834878030 22.990 > 4 51 Na 0.66666666666667 0.33333333333333 0.32372834878030 22.990 > 4 52 Na 0.00000000000000 0.66666666666667 0.32372834878030 22.990 > 4 53 Na 0.33333333333333 0.66666666666667 0.32372834878030 22.990 > 4 54 Na 0.66666666666667 0.66666666666667 0.32372834878030 22.990 > 4 55 Na 0.00000000000000 0.00000000000000 0.67627165121970 22.990 > 3 56 Na 0.33333333333333 0.00000000000000 0.67627165121970 22.990 > 3 57 Na 0.66666666666667 0.00000000000000 0.67627165121970 22.990 > 3 58 Na 0.00000000000000 0.33333333333333 0.67627165121970 22.990 > 3 59 Na 0.33333333333333 0.33333333333333 0.67627165121970 22.990 > 3 60 Na 0.66666666666667 0.33333333333333 0.67627165121970 22.990 > 3 61 Na 0.00000000000000 0.66666666666667 0.67627165121970 22.990 > 3 62 Na 0.33333333333333 0.66666666666667 0.67627165121970 22.990 > 3 63 Na 0.66666666666667 0.66666666666667 0.67627165121970 22.990 > 3 64 Na 0.16666666666667 0.16666666666667 0.82372834878030 22.990 > 4 65 Na 0.50000000000000 0.16666666666667 0.82372834878030 22.990 > 4 66 Na 0.83333333333333 0.16666666666667 0.82372834878030 22.990 > 4 67 Na 0.16666666666667 0.50000000000000 0.82372834878030 22.990 > 4 68 Na 0.50000000000000 0.50000000000000 0.82372834878030 22.990 > 4 69 Na 0.83333333333333 0.50000000000000 0.82372834878030 22.990 > 4 70 Na 0.16666666666667 0.83333333333333 0.82372834878030 22.990 > 4 71 Na 0.50000000000000 0.83333333333333 0.82372834878030 22.990 > 4 72 Na 0.83333333333333 0.83333333333333 0.82372834878030 22.990 > 4 *73 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 5 74 Hg 0.33333333333333 0.00000000000000 0.00000000000000 200.590 > 5 75 Hg 0.66666666666667 0.00000000000000 0.00000000000000 200.590 > 5 76 Hg 0.00000000000000 0.33333333333333 0.00000000000000 200.590 > 5 77 Hg 0.33333333333333 0.33333333333333 0.00000000000000 200.590 > 5 78 Hg 0.66666666666667 0.33333333333333 0.00000000000000 200.590 > 5 79 Hg 0.00000000000000 0.66666666666667 0.00000000000000 200.590 > 5 80 Hg 0.33333333333333 0.66666666666667 0.00000000000000 200.590 > 5 81 Hg 0.66666666666667 0.66666666666667 0.00000000000000 200.590 > 5 82 Hg 0.16666666666667 0.16666666666667 0.50000000000000 200.590 > 5 83 Hg 0.50000000000000 0.16666666666667 0.50000000000000 200.590 > 5 84 Hg 0.83333333333333 0.16666666666667 0.50000000000000 200.590 > 5 85 Hg 0.16666666666667 0.50000000000000 0.50000000000000 200.590 > 5 86 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 5 87 Hg 0.83333333333333 0.50000000000000 0.50000000000000 200.590 > 5 88 Hg 0.16666666666667 0.83333333333333 0.50000000000000 200.590 > 5 89 Hg 0.50000000000000 0.83333333333333 0.50000000000000 200.590 > 5 90 Hg 0.83333333333333 0.83333333333333 0.50000000000000 200.590 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4675642 0.0000000 0.0000000 0.0000000 3.4675642 0.0000000 0.0000000 0.0000000 4.2414575 -------------------------- Born effective charges -------------------------- 1 O -1.1482273 0.0000000 0.0000000 0.0000000 -1.1482273 0.0000000 0.0000000 0.0000000 -2.3519215 2 O -1.1482273 0.0000000 0.0000000 0.0000000 -1.1482273 0.0000000 0.0000000 0.0000000 -2.3519215 3 Na 1.0348805 0.0000000 0.0000000 0.0000000 1.0348805 0.0000000 0.0000000 0.0000000 1.3256603 4 Na 1.0348805 0.0000000 0.0000000 0.0000000 1.0348805 0.0000000 0.0000000 0.0000000 1.3256603 5 Hg 0.2266937 0.0000000 0.0000000 0.0000000 0.2266937 0.0000000 0.0000000 0.0000000 2.0525224 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 270/270 Permutation basis: 2562/2562 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 192 Number of blocks in projector: 192 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 54 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 16 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (192, 186), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (16, 16), data: True |-- (48, 48), data: True |-- (54, 51), data: True |-- (72, 69), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.090 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.094 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 270/270 Permutation basis: 2562/2562 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 192 Number of blocks in projector: 192 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 54 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 16 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (192, 186), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (16, 16), data: True |-- (48, 48), data: True |-- (54, 51), data: True |-- (72, 69), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 20:33:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:33:07]------------------------- 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 -1.699857980000000 1.699857980000000 6.677187265000000 b 1.699857980000000 -1.699857980000000 6.677187265000000 c 1.699857980000000 1.699857980000000 -6.677187265000000 Atomic positions (fractional): 1 O 0.85105937624917 0.85105937624917 0.00000000000000 15.999 2 O 0.14894062375083 0.14894062375083 0.00000000000000 15.999 3 Na 0.67627165121970 0.67627165121970 0.00000000000000 22.990 4 Na 0.32372834878030 0.32372834878030 0.00000000000000 22.990 5 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.199147880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.199147880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.354374529999999 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.35105937624917 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.35105937624917 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.35105937624917 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.35105937624917 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.35105937624917 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.35105937624917 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.35105937624917 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.35105937624917 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.35105937624917 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.14894062375083 15.999 > 10 11 O 0.33333333333333 0.00000000000000 0.14894062375083 15.999 > 10 12 O 0.66666666666667 0.00000000000000 0.14894062375083 15.999 > 10 13 O 0.00000000000000 0.33333333333333 0.14894062375083 15.999 > 10 14 O 0.33333333333333 0.33333333333333 0.14894062375083 15.999 > 10 15 O 0.66666666666667 0.33333333333333 0.14894062375083 15.999 > 10 16 O 0.00000000000000 0.66666666666667 0.14894062375083 15.999 > 10 17 O 0.33333333333333 0.66666666666667 0.14894062375083 15.999 > 10 18 O 0.66666666666667 0.66666666666667 0.14894062375083 15.999 > 10 19 O 0.00000000000000 0.00000000000000 0.85105937624917 15.999 > 1 20 O 0.33333333333333 0.00000000000000 0.85105937624917 15.999 > 1 21 O 0.66666666666667 0.00000000000000 0.85105937624917 15.999 > 1 22 O 0.00000000000000 0.33333333333333 0.85105937624917 15.999 > 1 23 O 0.33333333333333 0.33333333333333 0.85105937624917 15.999 > 1 24 O 0.66666666666667 0.33333333333333 0.85105937624917 15.999 > 1 25 O 0.00000000000000 0.66666666666667 0.85105937624917 15.999 > 1 26 O 0.33333333333333 0.66666666666667 0.85105937624917 15.999 > 1 27 O 0.66666666666667 0.66666666666667 0.85105937624917 15.999 > 1 28 O 0.16666666666667 0.16666666666667 0.64894062375083 15.999 > 10 29 O 0.50000000000000 0.16666666666667 0.64894062375083 15.999 > 10 30 O 0.83333333333333 0.16666666666667 0.64894062375083 15.999 > 10 31 O 0.16666666666667 0.50000000000000 0.64894062375083 15.999 > 10 32 O 0.50000000000000 0.50000000000000 0.64894062375083 15.999 > 10 33 O 0.83333333333333 0.50000000000000 0.64894062375083 15.999 > 10 34 O 0.16666666666667 0.83333333333333 0.64894062375083 15.999 > 10 35 O 0.50000000000000 0.83333333333333 0.64894062375083 15.999 > 10 36 O 0.83333333333333 0.83333333333333 0.64894062375083 15.999 > 10 37 Na 0.16666666666667 0.16666666666667 0.17627165121970 22.990 > 37 38 Na 0.50000000000000 0.16666666666667 0.17627165121970 22.990 > 37 39 Na 0.83333333333333 0.16666666666667 0.17627165121970 22.990 > 37 40 Na 0.16666666666667 0.50000000000000 0.17627165121970 22.990 > 37 41 Na 0.50000000000000 0.50000000000000 0.17627165121970 22.990 > 37 42 Na 0.83333333333333 0.50000000000000 0.17627165121970 22.990 > 37 43 Na 0.16666666666667 0.83333333333333 0.17627165121970 22.990 > 37 44 Na 0.50000000000000 0.83333333333333 0.17627165121970 22.990 > 37 45 Na 0.83333333333333 0.83333333333333 0.17627165121970 22.990 > 37 46 Na 0.00000000000000 0.00000000000000 0.32372834878030 22.990 > 46 47 Na 0.33333333333333 0.00000000000000 0.32372834878030 22.990 > 46 48 Na 0.66666666666667 0.00000000000000 0.32372834878030 22.990 > 46 49 Na 0.00000000000000 0.33333333333333 0.32372834878030 22.990 > 46 50 Na 0.33333333333333 0.33333333333333 0.32372834878030 22.990 > 46 51 Na 0.66666666666667 0.33333333333333 0.32372834878030 22.990 > 46 52 Na 0.00000000000000 0.66666666666667 0.32372834878030 22.990 > 46 53 Na 0.33333333333333 0.66666666666667 0.32372834878030 22.990 > 46 54 Na 0.66666666666667 0.66666666666667 0.32372834878030 22.990 > 46 55 Na 0.00000000000000 0.00000000000000 0.67627165121970 22.990 > 37 56 Na 0.33333333333333 0.00000000000000 0.67627165121970 22.990 > 37 57 Na 0.66666666666667 0.00000000000000 0.67627165121970 22.990 > 37 58 Na 0.00000000000000 0.33333333333333 0.67627165121970 22.990 > 37 59 Na 0.33333333333333 0.33333333333333 0.67627165121970 22.990 > 37 60 Na 0.66666666666667 0.33333333333333 0.67627165121970 22.990 > 37 61 Na 0.00000000000000 0.66666666666667 0.67627165121970 22.990 > 37 62 Na 0.33333333333333 0.66666666666667 0.67627165121970 22.990 > 37 63 Na 0.66666666666667 0.66666666666667 0.67627165121970 22.990 > 37 64 Na 0.16666666666667 0.16666666666667 0.82372834878030 22.990 > 46 65 Na 0.50000000000000 0.16666666666667 0.82372834878030 22.990 > 46 66 Na 0.83333333333333 0.16666666666667 0.82372834878030 22.990 > 46 67 Na 0.16666666666667 0.50000000000000 0.82372834878030 22.990 > 46 68 Na 0.50000000000000 0.50000000000000 0.82372834878030 22.990 > 46 69 Na 0.83333333333333 0.50000000000000 0.82372834878030 22.990 > 46 70 Na 0.16666666666667 0.83333333333333 0.82372834878030 22.990 > 46 71 Na 0.50000000000000 0.83333333333333 0.82372834878030 22.990 > 46 72 Na 0.83333333333333 0.83333333333333 0.82372834878030 22.990 > 46 73 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 73 74 Hg 0.33333333333333 0.00000000000000 0.00000000000000 200.590 > 73 75 Hg 0.66666666666667 0.00000000000000 0.00000000000000 200.590 > 73 76 Hg 0.00000000000000 0.33333333333333 0.00000000000000 200.590 > 73 77 Hg 0.33333333333333 0.33333333333333 0.00000000000000 200.590 > 73 78 Hg 0.66666666666667 0.33333333333333 0.00000000000000 200.590 > 73 79 Hg 0.00000000000000 0.66666666666667 0.00000000000000 200.590 > 73 80 Hg 0.33333333333333 0.66666666666667 0.00000000000000 200.590 > 73 81 Hg 0.66666666666667 0.66666666666667 0.00000000000000 200.590 > 73 82 Hg 0.16666666666667 0.16666666666667 0.50000000000000 200.590 > 73 83 Hg 0.50000000000000 0.16666666666667 0.50000000000000 200.590 > 73 84 Hg 0.83333333333333 0.16666666666667 0.50000000000000 200.590 > 73 85 Hg 0.16666666666667 0.50000000000000 0.50000000000000 200.590 > 73 86 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 73 87 Hg 0.83333333333333 0.50000000000000 0.50000000000000 200.590 > 73 88 Hg 0.16666666666667 0.83333333333333 0.50000000000000 200.590 > 73 89 Hg 0.50000000000000 0.83333333333333 0.50000000000000 200.590 > 73 90 Hg 0.83333333333333 0.83333333333333 0.50000000000000 200.590 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4675642 0.0000000 0.0000000 0.0000000 3.4675642 0.0000000 0.0000000 0.0000000 4.2414575 -------------------------- Born effective charges -------------------------- 1 O -1.1482273 0.0000000 0.0000000 0.0000000 -1.1482273 0.0000000 0.0000000 0.0000000 -2.3519215 2 O -1.1482273 0.0000000 0.0000000 0.0000000 -1.1482273 0.0000000 0.0000000 0.0000000 -2.3519215 3 Na 1.0348805 0.0000000 0.0000000 0.0000000 1.0348805 0.0000000 0.0000000 0.0000000 1.3256603 4 Na 1.0348805 0.0000000 0.0000000 0.0000000 1.0348805 0.0000000 0.0000000 0.0000000 1.3256603 5 Hg 0.2266937 0.0000000 0.0000000 0.0000000 0.2266937 0.0000000 0.0000000 0.0000000 2.0525224 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxz) 0.00000000 (xxz) 0.00000000 (xzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:33:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:33:11]------------------------- 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 -1.699857980000000 1.699857980000000 6.677187265000000 b 1.699857980000000 -1.699857980000000 6.677187265000000 c 1.699857980000000 1.699857980000000 -6.677187265000000 Atomic positions (fractional): 1 O 0.85105937624917 0.85105937624917 0.00000000000000 15.999 2 O 0.14894062375083 0.14894062375083 0.00000000000000 15.999 3 Na 0.67627165121970 0.67627165121970 0.00000000000000 22.990 4 Na 0.32372834878030 0.32372834878030 0.00000000000000 22.990 5 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.199147880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.199147880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.354374529999999 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.35105937624917 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.35105937624917 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.35105937624917 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.35105937624917 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.35105937624917 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.35105937624917 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.35105937624917 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.35105937624917 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.35105937624917 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.14894062375083 15.999 > 10 11 O 0.33333333333333 0.00000000000000 0.14894062375083 15.999 > 10 12 O 0.66666666666667 0.00000000000000 0.14894062375083 15.999 > 10 13 O 0.00000000000000 0.33333333333333 0.14894062375083 15.999 > 10 14 O 0.33333333333333 0.33333333333333 0.14894062375083 15.999 > 10 15 O 0.66666666666667 0.33333333333333 0.14894062375083 15.999 > 10 16 O 0.00000000000000 0.66666666666667 0.14894062375083 15.999 > 10 17 O 0.33333333333333 0.66666666666667 0.14894062375083 15.999 > 10 18 O 0.66666666666667 0.66666666666667 0.14894062375083 15.999 > 10 19 O 0.00000000000000 0.00000000000000 0.85105937624917 15.999 > 1 20 O 0.33333333333333 0.00000000000000 0.85105937624917 15.999 > 1 21 O 0.66666666666667 0.00000000000000 0.85105937624917 15.999 > 1 22 O 0.00000000000000 0.33333333333333 0.85105937624917 15.999 > 1 23 O 0.33333333333333 0.33333333333333 0.85105937624917 15.999 > 1 24 O 0.66666666666667 0.33333333333333 0.85105937624917 15.999 > 1 25 O 0.00000000000000 0.66666666666667 0.85105937624917 15.999 > 1 26 O 0.33333333333333 0.66666666666667 0.85105937624917 15.999 > 1 27 O 0.66666666666667 0.66666666666667 0.85105937624917 15.999 > 1 28 O 0.16666666666667 0.16666666666667 0.64894062375083 15.999 > 10 29 O 0.50000000000000 0.16666666666667 0.64894062375083 15.999 > 10 30 O 0.83333333333333 0.16666666666667 0.64894062375083 15.999 > 10 31 O 0.16666666666667 0.50000000000000 0.64894062375083 15.999 > 10 32 O 0.50000000000000 0.50000000000000 0.64894062375083 15.999 > 10 33 O 0.83333333333333 0.50000000000000 0.64894062375083 15.999 > 10 34 O 0.16666666666667 0.83333333333333 0.64894062375083 15.999 > 10 35 O 0.50000000000000 0.83333333333333 0.64894062375083 15.999 > 10 36 O 0.83333333333333 0.83333333333333 0.64894062375083 15.999 > 10 37 Na 0.16666666666667 0.16666666666667 0.17627165121970 22.990 > 37 38 Na 0.50000000000000 0.16666666666667 0.17627165121970 22.990 > 37 39 Na 0.83333333333333 0.16666666666667 0.17627165121970 22.990 > 37 40 Na 0.16666666666667 0.50000000000000 0.17627165121970 22.990 > 37 41 Na 0.50000000000000 0.50000000000000 0.17627165121970 22.990 > 37 42 Na 0.83333333333333 0.50000000000000 0.17627165121970 22.990 > 37 43 Na 0.16666666666667 0.83333333333333 0.17627165121970 22.990 > 37 44 Na 0.50000000000000 0.83333333333333 0.17627165121970 22.990 > 37 45 Na 0.83333333333333 0.83333333333333 0.17627165121970 22.990 > 37 46 Na 0.00000000000000 0.00000000000000 0.32372834878030 22.990 > 46 47 Na 0.33333333333333 0.00000000000000 0.32372834878030 22.990 > 46 48 Na 0.66666666666667 0.00000000000000 0.32372834878030 22.990 > 46 49 Na 0.00000000000000 0.33333333333333 0.32372834878030 22.990 > 46 50 Na 0.33333333333333 0.33333333333333 0.32372834878030 22.990 > 46 51 Na 0.66666666666667 0.33333333333333 0.32372834878030 22.990 > 46 52 Na 0.00000000000000 0.66666666666667 0.32372834878030 22.990 > 46 53 Na 0.33333333333333 0.66666666666667 0.32372834878030 22.990 > 46 54 Na 0.66666666666667 0.66666666666667 0.32372834878030 22.990 > 46 55 Na 0.00000000000000 0.00000000000000 0.67627165121970 22.990 > 37 56 Na 0.33333333333333 0.00000000000000 0.67627165121970 22.990 > 37 57 Na 0.66666666666667 0.00000000000000 0.67627165121970 22.990 > 37 58 Na 0.00000000000000 0.33333333333333 0.67627165121970 22.990 > 37 59 Na 0.33333333333333 0.33333333333333 0.67627165121970 22.990 > 37 60 Na 0.66666666666667 0.33333333333333 0.67627165121970 22.990 > 37 61 Na 0.00000000000000 0.66666666666667 0.67627165121970 22.990 > 37 62 Na 0.33333333333333 0.66666666666667 0.67627165121970 22.990 > 37 63 Na 0.66666666666667 0.66666666666667 0.67627165121970 22.990 > 37 64 Na 0.16666666666667 0.16666666666667 0.82372834878030 22.990 > 46 65 Na 0.50000000000000 0.16666666666667 0.82372834878030 22.990 > 46 66 Na 0.83333333333333 0.16666666666667 0.82372834878030 22.990 > 46 67 Na 0.16666666666667 0.50000000000000 0.82372834878030 22.990 > 46 68 Na 0.50000000000000 0.50000000000000 0.82372834878030 22.990 > 46 69 Na 0.83333333333333 0.50000000000000 0.82372834878030 22.990 > 46 70 Na 0.16666666666667 0.83333333333333 0.82372834878030 22.990 > 46 71 Na 0.50000000000000 0.83333333333333 0.82372834878030 22.990 > 46 72 Na 0.83333333333333 0.83333333333333 0.82372834878030 22.990 > 46 73 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 73 74 Hg 0.33333333333333 0.00000000000000 0.00000000000000 200.590 > 73 75 Hg 0.66666666666667 0.00000000000000 0.00000000000000 200.590 > 73 76 Hg 0.00000000000000 0.33333333333333 0.00000000000000 200.590 > 73 77 Hg 0.33333333333333 0.33333333333333 0.00000000000000 200.590 > 73 78 Hg 0.66666666666667 0.33333333333333 0.00000000000000 200.590 > 73 79 Hg 0.00000000000000 0.66666666666667 0.00000000000000 200.590 > 73 80 Hg 0.33333333333333 0.66666666666667 0.00000000000000 200.590 > 73 81 Hg 0.66666666666667 0.66666666666667 0.00000000000000 200.590 > 73 82 Hg 0.16666666666667 0.16666666666667 0.50000000000000 200.590 > 73 83 Hg 0.50000000000000 0.16666666666667 0.50000000000000 200.590 > 73 84 Hg 0.83333333333333 0.16666666666667 0.50000000000000 200.590 > 73 85 Hg 0.16666666666667 0.50000000000000 0.50000000000000 200.590 > 73 86 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 73 87 Hg 0.83333333333333 0.50000000000000 0.50000000000000 200.590 > 73 88 Hg 0.16666666666667 0.83333333333333 0.50000000000000 200.590 > 73 89 Hg 0.50000000000000 0.83333333333333 0.50000000000000 200.590 > 73 90 Hg 0.83333333333333 0.83333333333333 0.50000000000000 200.590 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.4675642 0.0000000 0.0000000 0.0000000 3.4675642 0.0000000 0.0000000 0.0000000 4.2414575 -------------------------- Born effective charges -------------------------- 1 O -1.1482273 0.0000000 0.0000000 0.0000000 -1.1482273 0.0000000 0.0000000 0.0000000 -2.3519215 2 O -1.1482273 0.0000000 0.0000000 0.0000000 -1.1482273 0.0000000 0.0000000 0.0000000 -2.3519215 3 Na 1.0348805 0.0000000 0.0000000 0.0000000 1.0348805 0.0000000 0.0000000 0.0000000 1.3256603 4 Na 1.0348805 0.0000000 0.0000000 0.0000000 1.0348805 0.0000000 0.0000000 0.0000000 1.3256603 5 Hg 0.2266937 0.0000000 0.0000000 0.0000000 0.2266937 0.0000000 0.0000000 0.0000000 2.0525224 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxz) 0.00000000 (xxz) 0.00000000 (xzx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 15 120 ] Grid generation matrix: [ 0 15 15 ] [ 15 0 15 ] [ 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: 0.98, Number of G-points: 305, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/180) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.147 ( 0.000 0.000 0.000) 0.000 3.147 ( 0.000 0.000 0.000) 0.000 3.469 ( 0.000 0.000 0.000) 0.000 3.469 ( 0.000 0.000 0.000) 0.000 6.071 ( 0.000 0.000 0.000) 0.000 6.789 ( 0.000 0.000 0.000) 0.000 6.857 ( 0.000 0.000 0.000) 0.000 6.857 ( 0.000 0.000 0.000) 0.000 7.575 ( 0.000 0.000 0.000) 0.000 7.575 ( 0.000 0.000 0.000) 0.000 18.273 ( 0.000 0.000 0.000) 0.000 18.669 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/180) ======================= q-point: ( 0.00 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.350 ( 10.121 10.121 0.000) 14.313 0.550 ( 13.326 13.326 0.000) 18.846 0.887 ( 19.424 19.424 0.000) 27.469 3.439 ( 14.012 14.012 0.000) 19.815 3.500 ( 16.234 16.234 0.000) 22.958 3.558 ( 4.517 4.517 0.000) 6.389 3.766 ( 11.220 11.220 0.000) 15.868 5.916 ( -6.285 -6.285 -0.000) 8.888 6.744 ( -2.189 -2.189 -0.000) 3.096 6.903 ( 2.280 2.280 0.000) 3.224 6.970 ( 4.371 4.371 0.000) 6.182 7.624 ( 2.463 2.463 0.000) 3.484 9.925 ( -2.584 -2.584 -0.000) 3.655 18.263 ( -0.462 -0.462 -0.000) 0.653 18.609 ( -2.928 -2.928 -0.000) 4.141 ======================= Grid point 2 (3/180) ======================= q-point: ( 0.00 0.00 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 10.751 10.751 0.000) 15.204 1.022 ( 10.521 10.521 0.000) 14.879 1.463 ( 10.152 10.152 0.000) 14.357 3.818 ( 8.548 8.548 0.000) 12.088 4.148 ( 20.917 20.917 0.000) 29.581 4.227 ( 18.155 18.155 0.000) 25.675 4.396 ( 19.705 19.705 0.000) 27.868 5.707 ( -2.753 -2.753 -0.000) 3.893 6.633 ( -3.121 -3.121 -0.000) 4.414 7.028 ( 3.968 3.968 0.000) 5.611 7.115 ( 2.549 2.549 0.000) 3.604 7.765 ( 4.691 4.691 0.000) 6.634 9.774 ( -5.040 -5.040 -0.000) 7.127 18.243 ( -0.503 -0.503 -0.000) 0.711 18.454 ( -4.721 -4.721 -0.000) 6.677 ======================= Grid point 3 (4/180) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( 8.990 8.990 0.000) 12.714 1.368 ( 7.187 7.187 0.000) 10.165 1.736 ( 4.549 4.549 0.000) 6.434 4.200 ( 10.418 10.418 0.000) 14.734 4.726 ( 6.288 6.288 0.000) 8.893 4.999 ( 21.702 21.702 0.000) 30.691 5.166 ( 17.256 17.256 0.000) 24.404 5.826 ( 8.961 8.961 0.000) 12.672 6.552 ( 0.068 0.068 0.000) 0.096 7.162 ( 0.117 0.117 0.000) 0.166 7.205 ( 4.977 4.977 0.000) 7.038 7.988 ( 6.602 6.602 0.000) 9.336 9.540 ( -6.699 -6.699 -0.000) 9.474 18.229 ( -0.131 -0.131 -0.000) 0.185 18.254 ( -5.318 -5.318 -0.000) 7.521 ======================= Grid point 4 (5/180) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( 6.314 6.314 0.000) 8.930 1.595 ( 4.553 4.553 0.000) 6.438 1.866 ( 2.439 2.439 0.000) 3.449 4.592 ( 9.097 9.097 0.000) 12.865 4.843 ( 1.573 1.573 0.000) 2.225 5.593 ( 4.370 4.370 0.000) 6.181 5.801 ( 18.621 18.621 0.000) 26.334 6.194 ( 6.356 6.356 0.000) 8.989 6.721 ( 8.000 8.000 0.000) 11.314 7.192 ( 2.823 2.823 0.000) 3.993 7.415 ( 5.751 5.751 0.000) 8.133 8.276 ( 7.932 7.932 0.000) 11.217 9.279 ( -6.060 -6.060 -0.000) 8.571 18.044 ( -5.365 -5.365 -0.000) 7.588 18.233 ( 0.287 0.287 0.000) 0.406 ======================= Grid point 5 (6/180) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( 4.058 4.058 0.000) 5.739 1.737 ( 2.773 2.773 0.000) 3.922 1.947 ( 1.792 1.792 0.000) 2.535 4.889 ( 5.944 5.944 0.000) 8.407 4.914 ( 2.194 2.194 0.000) 3.102 5.645 ( -0.004 -0.004 -0.000) 0.005 6.213 ( -4.354 -4.354 -0.000) 6.157 6.425 ( 12.924 12.924 0.000) 18.277 7.000 ( 4.313 4.313 0.000) 6.099 7.427 ( 8.049 8.049 0.000) 11.382 7.657 ( 6.551 6.551 0.000) 9.264 8.592 ( 7.865 7.865 0.000) 11.123 9.112 ( -1.955 -1.955 -0.000) 2.765 17.838 ( -5.072 -5.072 -0.000) 7.173 18.248 ( 0.437 0.437 0.000) 0.618 ======================= Grid point 6 (7/180) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( 2.493 2.493 0.000) 3.526 1.820 ( 1.512 1.512 0.000) 2.138 2.009 ( 1.366 1.366 0.000) 1.931 5.010 ( 2.548 2.548 0.000) 3.603 5.061 ( 2.958 2.958 0.000) 4.183 5.660 ( 1.006 1.006 0.000) 1.423 5.971 ( -6.797 -6.797 -0.000) 9.613 6.807 ( 6.722 6.722 0.000) 9.506 7.024 ( -2.347 -2.347 -0.000) 3.319 7.724 ( 6.372 6.372 0.000) 9.011 7.910 ( 5.911 5.911 0.000) 8.360 8.866 ( 5.795 5.795 0.000) 8.196 9.119 ( 1.648 1.648 0.000) 2.330 17.658 ( -3.912 -3.912 -0.000) 5.532 18.264 ( 0.316 0.316 0.000) 0.447 ======================= Grid point 7 (8/180) ======================= q-point: ( 0.00 0.00 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.858 ( 0.483 0.483 0.000) 0.683 1.858 ( 0.910 0.910 0.000) 1.286 2.048 ( 0.540 0.540 0.000) 0.764 5.096 ( 1.463 1.463 0.000) 2.069 5.133 ( 0.848 0.848 0.000) 1.200 5.709 ( 0.989 0.989 0.000) 1.398 5.754 ( -3.390 -3.390 -0.000) 4.795 6.911 ( -2.179 -2.179 -0.000) 3.081 6.973 ( 1.984 1.984 0.000) 2.805 7.897 ( 2.276 2.276 0.000) 3.218 8.081 ( 2.406 2.406 0.000) 3.402 9.025 ( 2.123 2.123 0.000) 3.002 9.184 ( 1.096 1.096 0.000) 1.550 17.548 ( -1.509 -1.509 -0.000) 2.133 18.272 ( 0.105 0.105 0.000) 0.149 ======================= Grid point 15 (9/180) ======================= q-point: ( 0.26 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( -0.000 9.242 3.169) 9.770 1.411 ( -0.000 11.452 13.149) 17.437 1.854 ( -0.000 8.262 11.640) 14.274 3.507 ( 0.000 16.996 -16.490) 23.680 4.238 ( -0.000 11.260 14.185) 18.111 4.912 ( 0.000 24.884 -12.502) 27.849 5.141 ( -0.000 5.294 1.275) 5.445 6.176 ( 0.000 -15.539 -2.875) 15.802 6.366 ( -0.000 24.906 11.070) 27.256 6.574 ( 0.000 3.293 -5.051) 6.030 7.180 ( 0.000 -9.626 1.673) 9.770 7.899 ( -0.000 15.190 4.181) 15.755 9.919 ( 0.000 2.865 -15.679) 15.939 18.016 ( 0.000 -1.640 -8.400) 8.559 18.769 ( -0.000 -7.525 28.115) 29.105 ======================= Grid point 16 (10/180) ======================= q-point: ( 0.26 -0.01 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 3.167 5.764 2.003) 6.875 1.622 ( -0.172 9.509 4.048) 10.337 1.989 ( -0.350 6.105 11.802) 13.292 4.013 ( 13.906 18.166 -13.497) 26.562 4.549 ( 7.966 11.589 11.050) 17.885 5.086 ( -2.315 -0.144 -0.410) 2.355 5.351 ( 2.604 8.879 -6.333) 11.212 5.958 ( 11.104 -17.631 -2.479) 20.983 6.711 ( -0.886 13.802 -3.415) 14.246 6.849 ( -1.430 21.370 7.190) 22.592 7.117 ( 12.641 -9.839 0.396) 16.024 8.155 ( -3.452 14.575 4.561) 15.657 9.863 ( -6.712 -0.743 -10.437) 12.431 17.993 ( -1.407 0.248 -8.638) 8.755 18.628 ( -1.889 -4.498 20.895) 21.456 ======================= Grid point 17 (11/180) ======================= q-point: ( 0.26 -0.01 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( 3.958 3.141 1.257) 5.207 1.762 ( -0.827 5.847 -2.283) 6.331 2.085 ( -1.278 5.334 11.026) 12.315 4.614 ( 9.589 14.581 -10.040) 20.134 4.910 ( 2.813 5.215 0.404) 5.939 5.140 ( 15.590 3.900 8.137) 18.013 5.455 ( 3.491 -1.985 -2.582) 4.775 5.904 ( 17.700 -16.932 -1.375) 24.533 6.965 ( -2.276 11.796 -2.400) 12.251 7.147 ( -2.874 13.019 1.769) 13.449 7.279 ( 20.939 -6.685 0.458) 21.985 8.337 ( -5.709 12.752 4.376) 14.641 9.673 ( -8.718 -2.063 -6.229) 10.911 17.949 ( -3.136 -0.611 -5.308) 6.195 18.535 ( -2.981 0.179 11.646) 12.023 ======================= Grid point 18 (12/180) ======================= q-point: ( 0.26 -0.01 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( 3.580 1.691 0.623) 4.009 1.833 ( -0.466 3.198 -5.336) 6.238 2.146 ( -2.413 4.527 7.861) 9.387 4.846 ( 2.078 -0.591 -3.003) 3.699 4.991 ( 1.462 3.054 0.951) 3.517 5.518 ( 6.159 0.852 -0.014) 6.218 5.602 ( 13.450 -0.908 -0.235) 13.482 6.103 ( 28.947 -3.037 1.240) 29.132 7.035 ( -1.960 0.937 1.649) 2.727 7.232 ( -5.380 3.365 -3.427) 7.212 7.663 ( 24.419 -1.017 0.168) 24.441 8.405 ( -7.185 6.595 2.637) 10.103 9.474 ( -7.020 -2.222 -2.288) 7.711 17.843 ( -4.559 -2.120 -1.289) 5.191 18.516 ( -4.073 4.548 2.995) 6.801 ======================= Grid point 19 (13/180) ======================= q-point: (-0.74 -0.01 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.820 ( 1.715 0.976 -1.104) 2.261 1.889 ( 1.651 1.688 -5.579) 6.058 2.168 ( -3.614 3.807 3.475) 6.295 4.837 ( 4.924 -6.089 1.375) 7.950 5.024 ( 1.578 -2.015 -0.071) 2.560 5.652 ( 4.374 -4.826 -1.170) 6.617 5.753 ( 6.997 7.054 1.441) 10.040 6.749 ( 23.899 6.420 -2.020) 24.828 6.992 ( 4.803 -6.272 1.704) 8.082 7.082 ( -5.843 -3.812 -0.029) 6.977 8.135 ( 19.742 0.642 -1.533) 19.811 8.319 ( -3.558 -1.347 1.511) 4.094 9.290 ( -5.225 -5.230 0.526) 7.411 17.710 ( -4.523 -1.772 0.631) 4.899 18.536 ( -5.493 6.749 -1.963) 8.921 ======================= Grid point 20 (14/180) ======================= q-point: (-0.74 -0.01 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( 0.358 0.332 -3.044) 3.083 1.951 ( 2.480 -0.250 -3.642) 4.413 2.160 ( -4.674 4.040 -0.768) 6.226 4.815 ( 7.473 -8.232 3.087) 11.538 5.010 ( 2.596 -3.122 -0.667) 4.114 5.626 ( 1.542 -2.547 -0.315) 2.994 6.045 ( 0.763 11.724 0.728) 11.771 6.742 ( -1.631 -10.652 -1.419) 10.869 6.926 ( 4.262 -5.567 1.926) 7.271 7.456 ( 21.533 5.511 0.820) 22.243 7.996 ( -6.941 -10.926 -3.221) 13.339 8.650 ( 18.779 3.430 1.638) 19.160 9.032 ( -4.441 -11.885 1.498) 12.776 17.619 ( -2.835 0.277 1.265) 3.117 18.555 ( -6.728 7.276 -3.995) 10.685 ======================= Grid point 27 (15/180) ======================= q-point: ( 0.26 -0.01 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( -11.213 6.006 4.967) 13.655 1.209 ( -10.176 2.018 21.802) 24.145 1.673 ( -11.325 2.057 12.561) 17.037 3.390 ( -12.780 16.976 -21.209) 30.022 4.123 ( -11.370 8.933 12.446) 19.078 4.413 ( -30.117 10.553 -12.263) 34.187 4.907 ( -19.140 -0.532 6.747) 20.301 5.963 ( -9.836 -3.358 12.286) 16.092 6.490 ( 6.803 1.520 -7.865) 10.510 6.629 ( 7.271 7.353 -1.886) 10.511 7.463 ( 1.447 5.961 0.571) 6.160 7.583 ( -9.080 2.600 5.393) 10.876 9.729 ( -7.875 -7.805 -22.152) 24.772 18.062 ( 4.949 -2.252 -5.411) 7.671 18.904 ( 9.022 -3.284 34.034) 35.362 ======================= Grid point 28 (16/180) ======================= q-point: ( 0.26 -0.01 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( -10.099 10.099 6.280) 15.602 1.124 ( -6.322 6.322 25.727) 27.237 1.562 ( -8.869 8.869 13.294) 18.277 3.509 ( -13.543 13.543 -22.802) 29.778 3.990 ( -23.350 23.350 -17.015) 37.148 4.410 ( -16.111 16.111 17.829) 28.931 4.535 ( -13.867 13.867 8.226) 21.267 5.846 ( 3.130 -3.130 12.292) 13.065 6.534 ( 2.939 -2.939 -8.850) 9.777 6.972 ( -3.944 3.944 -5.405) 7.767 7.182 ( -2.754 2.754 5.891) 7.062 7.805 ( -4.710 4.710 3.831) 7.684 9.493 ( -0.639 0.639 -26.272) 26.288 18.095 ( 5.462 -5.462 -3.397) 8.439 18.967 ( 7.641 -7.641 36.981) 38.528 ======================= Grid point 30 (17/180) ======================= q-point: (-0.48 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( 0.000 -0.851 -0.410) 0.945 1.824 ( 0.000 -0.951 -0.851) 1.277 2.344 ( 0.000 -0.794 -2.905) 3.012 4.529 ( 0.000 -19.666 3.783) 20.026 4.951 ( 0.000 -3.144 -2.219) 3.848 5.051 ( -0.000 18.320 -1.040) 18.349 5.124 ( -0.000 -1.810 0.935) 2.037 5.306 ( -0.000 1.601 1.082) 1.932 6.691 ( -0.000 3.449 -0.049) 3.449 7.144 ( -0.000 -7.359 4.288) 8.517 7.502 ( 0.000 -2.712 -4.775) 5.492 8.730 ( 0.000 -5.010 -2.317) 5.520 9.652 ( -0.000 1.289 4.078) 4.277 17.972 ( -0.000 -1.126 1.201) 1.646 18.741 ( 0.000 3.032 -4.695) 5.589 ======================= Grid point 31 (18/180) ======================= q-point: (-0.48 -0.02 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( 2.891 -2.422 -1.504) 4.061 1.784 ( -0.312 -2.609 -3.144) 4.097 2.302 ( -1.071 -2.175 -8.461) 8.802 4.205 ( 10.214 -22.119 8.357) 25.756 4.878 ( 2.994 -6.508 -3.989) 8.200 5.098 ( 3.335 -1.134 -2.063) 4.082 5.339 ( 1.925 -1.069 3.500) 4.135 5.564 ( 11.998 17.672 1.948) 21.448 6.894 ( -0.138 -13.834 6.229) 15.172 6.939 ( 11.373 7.284 0.530) 13.516 7.334 ( -3.123 -11.676 -7.929) 14.455 8.525 ( -3.332 -11.500 -5.548) 13.196 9.640 ( -4.189 0.264 10.138) 10.972 17.920 ( -1.794 -1.826 2.523) 3.594 18.828 ( -2.284 7.659 -12.516) 14.850 ======================= Grid point 32 (19/180) ======================= q-point: (-0.48 -0.02 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( 5.043 -3.374 -3.395) 6.953 1.722 ( 0.395 -3.378 -6.155) 7.032 2.225 ( -1.386 -2.902 -13.395) 13.776 4.059 ( 15.354 -18.991 12.493) 27.432 4.828 ( 3.480 -5.168 -1.806) 6.487 5.236 ( 13.489 -1.924 -7.030) 15.333 5.314 ( 6.997 -9.521 5.817) 13.169 6.160 ( 15.443 11.923 4.182) 19.953 6.634 ( 1.671 -9.103 3.790) 10.001 6.931 ( -4.221 -19.119 -5.675) 20.386 7.441 ( 18.797 8.953 -0.320) 20.822 8.179 ( -5.442 -13.905 -7.064) 16.518 9.459 ( -9.634 -5.187 13.392) 17.293 17.850 ( -2.869 -0.252 2.724) 3.965 18.931 ( -5.056 9.781 -17.457) 20.639 ======================= Grid point 33 (20/180) ======================= q-point: (-0.48 -0.02 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( 5.492 -3.993 -5.794) 8.926 1.679 ( 1.920 -3.274 -7.367) 8.287 2.153 ( -0.311 -2.115 -17.115) 17.248 4.029 ( 15.289 -15.572 14.131) 25.998 4.807 ( 2.920 -3.400 -0.271) 4.490 5.225 ( 12.437 -15.526 6.763) 21.011 5.568 ( 22.751 -6.070 -8.475) 25.025 6.330 ( 1.645 -7.756 4.840) 9.289 6.415 ( -1.990 -13.718 -2.817) 14.145 6.970 ( 18.244 8.125 1.663) 20.041 7.605 ( -6.509 -13.468 -7.235) 16.617 8.118 ( 15.472 3.125 -3.054) 16.077 9.102 ( -10.803 -6.851 16.512) 20.887 17.808 ( -3.027 1.896 2.675) 4.462 18.999 ( -7.856 9.722 -19.826) 23.437 ======================= Grid point 38 (21/180) ======================= q-point: ( 0.52 -0.02 -0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( -0.786 2.642 0.449) 2.793 1.819 ( -0.905 -0.504 0.944) 1.401 2.331 ( -0.747 -1.238 2.857) 3.202 4.613 ( -17.764 6.694 -4.782) 19.576 4.963 ( -1.130 0.424 0.544) 1.323 5.080 ( 5.605 7.440 4.551) 10.367 5.266 ( 7.239 11.300 -1.430) 13.496 5.328 ( 1.878 2.723 -1.281) 3.547 6.817 ( 3.311 12.322 -0.067) 12.760 7.128 ( -7.041 -1.573 -4.079) 8.288 7.469 ( -2.771 -3.201 4.443) 6.137 8.694 ( -4.859 -3.628 2.220) 6.457 9.622 ( 0.898 -2.991 -3.820) 4.934 17.953 ( -1.065 -1.969 -1.222) 2.551 18.721 ( 2.945 -1.984 4.580) 5.795 ======================= Grid point 39 (22/180) ======================= q-point: ( 0.52 -0.02 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( -1.953 4.346 1.784) 5.088 1.777 ( -2.165 -0.351 3.626) 4.237 2.273 ( -1.855 -1.917 8.098) 8.526 4.427 ( -17.988 10.978 -9.144) 22.971 4.916 ( -3.941 0.922 0.361) 4.063 5.281 ( -2.619 15.071 6.261) 16.529 5.402 ( -0.826 4.421 -2.781) 5.288 5.876 ( 15.724 19.414 -1.300) 25.017 6.880 ( -13.466 -0.777 -5.830) 14.694 7.184 ( -2.437 2.086 1.320) 3.469 7.321 ( -1.069 12.452 4.078) 13.146 8.432 ( -11.225 -5.992 5.172) 13.736 9.525 ( -1.758 -7.215 -8.669) 11.415 17.871 ( -1.528 -3.163 -2.791) 4.487 18.764 ( 7.078 -4.172 11.671) 14.273 ======================= Grid point 40 (23/180) ======================= q-point: ( 0.52 -0.02 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( -2.612 4.842 3.684) 6.621 1.735 ( -2.407 0.864 6.356) 6.851 2.194 ( -2.019 -1.736 12.294) 12.579 4.333 ( -15.285 12.366 -11.006) 22.532 4.866 ( -3.064 1.180 0.108) 3.285 5.438 ( -6.061 7.125 -3.773) 10.086 5.625 ( -0.958 22.033 5.945) 22.841 6.456 ( -0.515 13.160 -5.352) 14.216 6.652 ( -8.498 -2.315 2.964) 9.293 6.914 ( -6.931 6.437 -0.119) 9.460 7.786 ( -1.489 11.450 1.661) 11.665 8.109 ( -6.095 2.558 5.005) 8.292 9.251 ( -7.360 -11.170 -11.114) 17.391 17.790 ( 0.015 -3.163 -3.414) 4.654 18.817 ( 8.624 -6.453 15.576) 18.937 ======================= Grid point 41 (24/180) ======================= q-point: ( 0.52 -0.02 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( -1.982 1.982 6.299) 6.894 1.725 ( -3.834 3.834 5.737) 7.894 2.151 ( -0.189 0.189 14.161) 14.164 4.305 ( -13.204 13.204 -11.404) 21.880 4.847 ( -1.868 1.868 0.106) 2.644 5.445 ( -8.582 8.582 -4.557) 12.965 5.976 ( -15.062 15.062 6.548) 22.284 6.339 ( -2.631 2.631 3.449) 5.074 6.476 ( -7.569 7.569 -7.519) 13.081 7.281 ( -6.760 6.760 -5.339) 10.950 7.502 ( -3.223 3.223 12.445) 13.253 8.370 ( -7.349 7.349 3.527) 10.975 8.953 ( 2.164 -2.164 -14.929) 15.240 17.758 ( 1.976 -1.976 -3.597) 4.556 18.839 ( 8.194 -8.194 16.803) 20.411 ======================= Grid point 45 (25/180) ======================= q-point: (-0.23 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 0.000 -12.631 -4.730) 13.487 1.190 ( 0.000 -10.796 -22.106) 24.601 1.652 ( 0.000 -12.720 -13.473) 18.528 3.204 ( -0.000 -13.672 20.459) 24.607 4.039 ( 0.000 -8.941 -16.817) 19.046 4.308 ( -0.000 -34.184 17.618) 38.457 4.915 ( 0.000 -20.760 -7.089) 21.937 6.005 ( 0.000 -8.305 -12.133) 14.703 6.447 ( -0.000 12.014 3.733) 12.580 6.579 ( -0.000 2.533 5.643) 6.185 7.355 ( 0.000 8.137 -2.382) 8.478 7.594 ( 0.000 -15.909 -3.687) 16.330 9.811 ( -0.000 -8.533 23.950) 25.425 18.086 ( -0.000 5.883 4.348) 7.315 18.938 ( 0.000 9.848 -35.372) 36.717 ======================= Grid point 46 (26/180) ======================= q-point: (-0.23 -0.03 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 8.913 -12.993 -6.689) 17.118 1.026 ( 3.569 -8.628 -26.505) 28.101 1.407 ( 6.102 -15.418 -18.583) 24.906 3.178 ( 17.783 -8.898 24.154) 31.286 3.685 ( 7.166 -30.998 19.969) 37.563 4.051 ( 15.169 -7.767 -16.566) 23.767 4.419 ( 2.426 -26.471 -13.979) 30.033 5.956 ( -6.538 6.873 -13.441) 16.451 6.588 ( -2.491 4.090 8.212) 9.506 6.784 ( 10.031 6.897 3.149) 12.574 7.238 ( -3.855 -14.274 -2.973) 15.081 7.635 ( 11.012 4.346 -3.529) 12.354 9.517 ( -2.413 -14.149 34.849) 37.689 18.208 ( -5.335 10.177 -1.434) 11.580 19.109 ( -6.410 12.601 -44.180) 46.387 ======================= Grid point 49 (27/180) ======================= q-point: (-0.23 -0.03 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 8.480 4.156 -3.362) 10.024 1.418 ( 10.882 0.831 -13.058) 17.018 1.857 ( 7.743 0.332 -11.246) 13.658 3.675 ( 16.079 15.479 17.525) 28.377 4.328 ( 10.744 9.385 -13.947) 19.950 4.967 ( 21.437 5.250 10.220) 24.322 5.117 ( 6.470 -1.559 -0.676) 6.690 6.266 ( -9.472 7.571 2.115) 12.309 6.355 ( 20.274 -0.390 -8.687) 22.060 6.576 ( 2.684 0.685 3.746) 4.659 7.311 ( -9.643 12.540 -1.011) 15.852 7.862 ( 15.159 -3.617 -4.529) 16.229 9.838 ( 3.376 -7.979 14.844) 17.187 18.002 ( -1.464 -1.403 8.761) 8.993 18.745 ( -7.201 -2.354 -27.410) 28.438 ======================= Grid point 50 (28/180) ======================= q-point: (-0.23 -0.03 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( 4.988 4.477 -2.376) 7.111 1.621 ( 8.313 0.194 -4.447) 9.430 1.981 ( 5.381 -0.389 -10.930) 12.189 4.309 ( 15.777 13.893 13.447) 24.955 4.768 ( 8.414 11.186 -5.186) 14.927 5.102 ( 0.716 8.054 -6.056) 10.102 5.428 ( 6.306 5.013 5.618) 9.822 6.234 ( -15.831 15.957 3.132) 22.695 6.684 ( 15.181 -2.161 0.761) 15.353 6.827 ( 18.289 -0.096 -4.094) 18.742 7.446 ( -9.181 19.844 0.723) 21.877 8.060 ( 14.825 -5.803 -5.102) 16.718 9.681 ( 1.276 -11.436 9.178) 14.719 17.954 ( -0.137 -2.486 8.640) 8.992 18.575 ( -4.021 -3.353 -19.406) 20.100 ======================= Grid point 51 (29/180) ======================= q-point: (-0.23 -0.03 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( 2.969 3.472 -1.554) 4.826 1.750 ( 5.168 -0.149 1.361) 5.346 2.060 ( 4.288 -1.257 -9.748) 10.723 4.756 ( 9.292 5.701 6.971) 12.940 4.923 ( 3.048 0.473 -0.842) 3.197 5.528 ( -0.507 5.644 1.509) 5.865 5.567 ( 2.901 21.067 -3.245) 21.512 6.276 ( -12.692 19.466 -1.157) 23.267 6.923 ( 10.470 -1.148 1.577) 10.651 7.096 ( 10.042 -1.830 0.547) 10.222 7.731 ( -5.462 23.836 0.771) 24.466 8.213 ( 12.381 -6.400 -4.454) 14.631 9.484 ( 1.151 -10.104 4.908) 11.292 17.878 ( -1.345 -4.043 4.842) 6.450 18.468 ( 0.258 -3.682 -10.035) 10.692 ======================= Grid point 52 (30/180) ======================= q-point: (-0.23 -0.03 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( 2.112 1.215 0.780) 2.558 1.840 ( 3.130 1.519 3.015) 4.604 2.099 ( 3.255 -2.304 -6.742) 7.834 4.900 ( -0.524 3.397 1.253) 3.659 5.022 ( 2.541 1.651 -0.034) 3.030 5.625 ( 3.354 4.380 -0.089) 5.518 5.800 ( -7.485 6.844 0.719) 10.167 6.637 ( 4.310 21.458 -2.451) 22.023 7.059 ( -0.126 7.249 0.199) 7.253 7.122 ( -0.208 -5.149 2.388) 5.679 8.128 ( 0.345 18.071 1.575) 18.143 8.285 ( 4.360 -0.869 -3.193) 5.473 9.340 ( 0.114 -6.399 1.508) 6.575 17.751 ( -2.256 -4.784 1.116) 5.405 18.433 ( 3.649 -4.203 -2.403) 6.063 ======================= Grid point 53 (31/180) ======================= q-point: ( 0.77 -0.03 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( 1.164 0.367 2.601) 2.873 1.932 ( 2.247 2.197 3.111) 4.422 2.096 ( 2.441 -3.706 -2.972) 5.341 4.937 ( -4.015 5.213 -1.357) 6.718 5.059 ( -1.575 2.020 0.560) 2.622 5.700 ( -4.731 0.664 1.285) 4.947 5.840 ( 8.121 1.778 -1.531) 8.453 6.906 ( -4.465 -1.038 1.848) 4.942 6.973 ( -0.465 -0.803 -1.687) 1.925 7.383 ( 1.322 23.140 -0.474) 23.183 8.143 ( -3.367 -5.742 1.516) 6.826 8.606 ( 1.091 19.335 -1.292) 19.409 9.200 ( -5.091 -3.882 -0.199) 6.405 17.628 ( -1.126 -3.759 -0.553) 3.963 18.432 ( 5.168 -4.983 1.470) 7.328 ======================= Grid point 54 (32/180) ======================= q-point: ( 0.77 -0.03 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( 0.217 -0.217 2.821) 2.838 1.990 ( -1.193 1.193 3.040) 3.477 2.069 ( 4.330 -4.330 -0.830) 6.180 4.949 ( -5.884 5.884 -2.138) 8.591 5.061 ( -2.500 2.500 0.885) 3.645 5.650 ( -1.310 1.310 0.705) 1.982 5.968 ( 6.980 -6.980 -0.871) 9.910 6.781 ( -4.500 4.500 -0.397) 6.377 6.987 ( -1.674 1.674 -0.582) 2.438 7.762 ( -5.778 5.778 -2.297) 8.488 7.930 ( -3.780 3.780 4.035) 6.697 8.939 ( -4.103 4.103 -3.656) 6.859 8.987 ( -5.954 5.954 1.821) 8.615 17.577 ( 1.362 -1.362 -0.984) 2.163 18.435 ( 5.449 -5.449 2.580) 8.126 ======================= Grid point 60 (33/180) ======================= q-point: ( 0.03 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.245 ( -0.000 14.202 0.000) 14.202 0.376 ( -0.000 18.665 0.000) 18.665 0.660 ( -0.000 31.291 0.000) 31.291 3.185 ( -0.000 3.931 0.000) 3.931 3.438 ( -0.000 27.699 0.000) 27.699 3.505 ( -0.000 3.653 0.000) 3.653 3.663 ( -0.000 11.889 0.000) 11.889 5.989 ( 0.000 -6.895 -0.000) 6.895 6.767 ( 0.000 -2.235 -0.000) 2.235 6.815 ( 0.000 -4.287 -0.000) 4.287 6.981 ( -0.000 11.336 0.000) 11.336 7.547 ( 0.000 -2.898 -0.000) 2.898 9.990 ( -0.000 1.446 0.000) 1.446 18.268 ( 0.000 -0.472 -0.000) 0.472 18.638 ( 0.000 -3.030 -0.000) 3.030 ======================= Grid point 61 (34/180) ======================= q-point: ( 0.03 -0.03 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 5.506 15.231 0.000) 16.196 0.824 ( 8.912 13.969 0.000) 16.570 1.276 ( 7.906 18.250 0.000) 19.889 3.562 ( 25.010 6.636 0.000) 25.876 3.675 ( 5.762 7.531 0.000) 9.483 4.103 ( 9.739 22.555 0.000) 24.568 4.136 ( 1.961 37.309 0.000) 37.360 5.798 ( -5.164 -4.329 -0.000) 6.739 6.686 ( -2.025 -3.548 -0.000) 4.085 6.803 ( 10.497 -8.344 0.000) 13.409 7.208 ( -4.264 14.964 -0.000) 15.560 7.598 ( 10.719 -4.407 0.000) 11.590 9.921 ( -8.662 1.514 -0.000) 8.794 18.253 ( -0.445 -0.494 -0.000) 0.665 18.528 ( -2.666 -5.139 -0.000) 5.789 ======================= Grid point 62 (35/180) ======================= q-point: ( 0.03 -0.03 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( 6.122 13.617 0.000) 14.930 1.220 ( 7.690 9.514 0.000) 12.234 1.646 ( 4.427 8.190 0.000) 9.310 4.007 ( 9.099 10.720 0.000) 14.061 4.293 ( 32.198 6.836 0.000) 32.916 4.797 ( 1.288 22.822 0.000) 22.858 4.838 ( 14.936 23.993 0.000) 28.263 5.770 ( -1.206 11.966 0.000) 12.027 6.578 ( -2.157 -1.879 -0.000) 2.861 6.863 ( 15.454 -12.215 0.000) 19.698 7.384 ( -8.565 16.069 -0.000) 18.209 7.768 ( 14.747 -3.949 0.000) 15.266 9.732 ( -12.014 0.245 -0.000) 12.017 18.238 ( -0.593 0.114 -0.000) 0.604 18.349 ( -4.214 -5.815 -0.000) 7.182 ======================= Grid point 63 (36/180) ======================= q-point: ( 0.03 -0.03 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( 4.391 10.715 0.000) 11.580 1.498 ( 5.330 6.021 0.000) 8.042 1.819 ( 2.226 3.833 0.000) 4.432 4.412 ( 9.223 11.110 0.000) 14.439 4.799 ( 4.996 3.254 0.000) 5.962 5.301 ( 26.884 8.278 0.000) 28.129 5.456 ( 9.119 10.930 0.000) 14.234 6.160 ( -0.749 22.421 0.000) 22.433 6.614 ( 2.823 7.124 0.000) 7.662 6.921 ( 17.436 -13.776 0.000) 22.222 7.527 ( -9.484 17.331 -0.000) 19.757 8.014 ( 17.540 -3.383 0.000) 17.864 9.480 ( -13.318 0.144 -0.000) 13.319 18.146 ( -4.918 -5.629 -0.000) 7.475 18.237 ( -0.605 1.050 -0.000) 1.212 ======================= Grid point 64 (37/180) ======================= q-point: ( 0.03 -0.03 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.602 ( 2.221 7.779 0.000) 8.090 1.677 ( 3.373 3.771 0.000) 5.060 1.912 ( 1.640 2.186 0.000) 2.733 4.767 ( 6.582 8.600 0.000) 10.830 4.879 ( 1.214 2.037 0.000) 2.372 5.629 ( 1.829 -0.226 0.000) 1.843 5.959 ( 24.424 1.153 0.000) 24.451 6.410 ( -5.481 10.968 -0.000) 12.262 6.907 ( 4.712 10.102 0.000) 11.147 7.096 ( 20.162 -5.248 0.000) 20.834 7.710 ( -6.979 17.629 -0.000) 18.961 8.313 ( 19.051 -3.040 0.000) 19.292 9.256 ( -11.298 2.790 -0.000) 11.637 17.940 ( -5.208 -5.209 -0.000) 7.366 18.253 ( -0.798 1.843 -0.000) 2.008 ======================= Grid point 65 (38/180) ======================= q-point: ( 0.03 -0.03 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( 0.653 5.702 0.000) 5.739 1.787 ( 1.870 2.373 0.000) 3.021 1.979 ( 1.628 1.438 0.000) 2.173 4.956 ( 2.670 1.830 0.000) 3.237 4.996 ( 3.561 4.773 0.000) 5.955 5.644 ( 1.016 0.472 0.000) 1.120 6.056 ( -0.423 -9.449 -0.000) 9.458 6.669 ( 6.872 10.476 0.000) 12.529 7.058 ( -1.261 1.192 -0.000) 1.735 7.431 ( 19.940 -2.232 0.000) 20.065 7.919 ( -4.227 13.979 -0.000) 14.605 8.628 ( 17.423 -1.763 0.000) 17.512 9.169 ( -6.063 5.282 -0.000) 8.041 17.744 ( -4.833 -4.359 -0.000) 6.508 18.274 ( -1.258 2.247 -0.000) 2.575 ======================= Grid point 66 (39/180) ======================= q-point: ( 0.03 -0.03 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( 0.663 1.324 0.000) 1.481 1.856 ( -0.670 4.120 0.000) 4.174 2.030 ( 1.287 0.669 0.000) 1.451 5.045 ( 3.443 0.626 0.000) 3.500 5.105 ( 1.886 1.289 0.000) 2.284 5.701 ( 0.160 3.546 0.000) 3.549 5.828 ( -3.569 -7.063 -0.000) 7.913 6.921 ( 3.284 4.740 0.000) 5.766 6.963 ( -3.169 -3.880 -0.000) 5.009 7.749 ( 13.766 -0.307 0.000) 13.770 8.059 ( -1.344 5.357 -0.000) 5.523 8.901 ( 11.324 0.005 0.000) 11.324 9.178 ( -1.520 1.928 -0.000) 2.455 17.594 ( -3.200 -2.462 -0.000) 4.037 18.289 ( -1.785 2.315 -0.000) 2.923 ======================= Grid point 67 (40/180) ======================= q-point: ( 0.03 0.97 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( -0.357 0.357 -0.000) 0.505 1.891 ( -2.361 2.361 -0.000) 3.339 2.050 ( 0.371 -0.371 0.000) 0.525 5.091 ( 2.039 -2.039 0.000) 2.884 5.134 ( 0.754 -0.754 0.000) 1.067 5.712 ( 0.831 -0.831 0.000) 1.175 5.747 ( -2.882 2.882 -0.000) 4.076 6.877 ( 1.180 -1.180 0.000) 1.669 6.997 ( -0.383 0.383 -0.000) 0.542 7.898 ( 2.124 -2.124 0.000) 3.004 8.087 ( 1.837 -1.837 0.000) 2.597 9.029 ( 1.713 -1.713 0.000) 2.423 9.172 ( 2.290 -2.290 0.000) 3.239 17.537 ( -0.411 0.411 -0.000) 0.582 18.294 ( -2.156 2.156 -0.000) 3.050 ======================= Grid point 78 (41/180) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( -0.000 6.144 1.885) 6.426 1.624 ( -0.000 9.897 3.879) 10.630 1.993 ( -0.000 6.342 12.067) 13.632 3.862 ( 0.000 18.979 -12.085) 22.500 4.473 ( -0.000 12.411 10.830) 16.471 5.117 ( 0.000 1.095 -2.845) 3.048 5.327 ( 0.000 9.329 -5.933) 11.056 5.840 ( 0.000 -18.635 -1.810) 18.723 6.721 ( 0.000 13.774 -4.208) 14.403 6.866 ( -0.000 21.898 7.932) 23.290 6.986 ( 0.000 -9.838 0.928) 9.881 8.189 ( -0.000 14.387 4.444) 15.057 9.931 ( 0.000 -1.558 -10.931) 11.041 18.007 ( 0.000 0.353 -8.586) 8.593 18.647 ( -0.000 -4.676 21.406) 21.911 ======================= Grid point 79 (42/180) ======================= q-point: ( 0.29 -0.04 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 2.700 3.454 1.028) 4.503 1.777 ( -0.628 6.094 -2.786) 6.730 2.107 ( -0.813 6.018 11.595) 13.089 4.378 ( 12.262 18.738 -9.642) 24.381 4.771 ( 6.413 10.665 7.230) 14.392 5.075 ( -3.474 -1.177 0.544) 3.708 5.403 ( 1.749 -2.055 -3.052) 4.074 5.599 ( 12.837 -18.241 -1.601) 22.363 6.930 ( 11.535 -6.556 -0.098) 13.268 7.010 ( -0.322 11.704 -3.586) 12.245 7.201 ( -2.042 14.845 4.982) 15.791 8.426 ( -3.200 12.670 4.439) 13.801 9.811 ( -5.063 -4.403 -7.202) 9.843 17.998 ( -1.719 -0.126 -5.514) 5.777 18.581 ( -1.661 0.073 12.676) 12.784 ======================= Grid point 80 (43/180) ======================= q-point: ( 0.29 -0.04 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( 3.841 1.595 0.429) 4.181 1.847 ( -0.771 2.838 -5.297) 6.059 2.191 ( -2.080 5.353 8.059) 9.896 4.812 ( 1.874 2.117 -5.361) 6.061 4.966 ( 0.947 1.947 1.443) 2.602 5.268 ( 19.729 8.490 3.269) 21.725 5.402 ( 5.244 -2.283 -0.240) 5.724 5.613 ( 19.417 -10.894 -1.161) 22.295 7.084 ( -1.583 0.269 1.981) 2.550 7.154 ( 17.552 -3.480 -0.699) 17.907 7.391 ( -2.483 8.994 -2.005) 9.543 8.537 ( -5.941 7.113 3.278) 9.831 9.605 ( -6.048 -4.630 -3.143) 8.240 17.924 ( -3.574 -1.902 -1.391) 4.281 18.588 ( -3.201 5.212 3.474) 7.034 ======================= Grid point 81 (44/180) ======================= q-point: (-0.71 -0.04 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( 3.818 0.640 -0.250) 3.880 1.875 ( 0.057 1.128 -6.313) 6.413 2.235 ( -3.146 4.455 3.324) 6.387 4.746 ( 4.412 -9.442 1.532) 10.534 4.998 ( 1.032 -2.178 0.281) 2.427 5.535 ( 7.105 -3.146 -0.808) 7.812 5.578 ( 10.356 3.581 0.831) 10.989 6.167 ( 31.309 7.960 -1.421) 32.337 6.973 ( -0.873 -6.820 3.370) 7.657 7.231 ( -6.664 -3.046 -2.470) 7.733 7.679 ( 22.493 2.091 -0.518) 22.596 8.458 ( -7.800 -1.259 0.480) 7.915 9.398 ( -5.596 -5.446 0.773) 7.846 17.800 ( -4.492 -2.175 0.617) 5.028 18.642 ( -5.137 8.150 -2.373) 9.922 ======================= Grid point 82 (45/180) ======================= q-point: (-0.71 -0.04 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( 2.063 0.093 -1.827) 2.757 1.904 ( 2.011 -0.224 -5.331) 5.702 2.247 ( -4.062 4.093 -1.692) 6.010 4.662 ( 8.167 -11.444 3.927) 14.597 4.964 ( 1.973 -3.560 -0.244) 4.078 5.576 ( 3.837 -2.835 -0.016) 4.771 5.922 ( 10.944 9.169 0.652) 14.292 6.794 ( 9.235 -6.614 -4.673) 12.283 6.831 ( 0.821 -9.152 0.629) 9.210 7.043 ( 12.056 3.480 4.268) 13.254 8.109 ( 3.062 -5.946 -4.664) 8.153 8.282 ( 11.106 0.616 2.784) 11.466 9.136 ( -6.006 -10.446 2.820) 12.375 17.685 ( -3.839 -0.649 1.252) 4.089 18.693 ( -7.118 9.048 -5.188) 12.628 ======================= Grid point 83 (46/180) ======================= q-point: (-0.71 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.849 ( 0.521 -0.521 -3.295) 3.376 1.927 ( 2.062 -2.062 -3.482) 4.542 2.245 ( -4.361 4.361 -4.427) 7.592 4.628 ( 10.596 -10.596 4.660) 15.693 4.948 ( 3.010 -3.010 -0.482) 4.284 5.585 ( 2.288 -2.288 0.396) 3.260 6.256 ( -6.539 6.539 -0.054) 9.247 6.522 ( 8.901 -8.901 -1.641) 12.695 6.770 ( 9.559 -9.559 2.840) 13.813 7.493 ( 7.595 -7.595 2.659) 11.066 7.812 ( 2.073 -2.073 -7.038) 7.624 8.715 ( 7.486 -7.486 -1.872) 10.751 8.769 ( 3.949 -3.949 7.337) 9.221 17.639 ( -1.787 1.787 1.413) 2.896 18.712 ( -8.568 8.568 -6.016) 13.528 ======================= Grid point 90 (47/180) ======================= q-point: ( 0.29 -0.04 -0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( -8.322 5.971 13.258) 16.753 1.274 ( -8.891 5.899 12.344) 16.317 1.730 ( -7.905 3.625 10.564) 13.683 3.750 ( -12.312 16.994 -19.588) 28.707 4.404 ( -13.835 18.928 1.104) 23.471 4.708 ( -21.505 18.896 -1.778) 28.682 4.914 ( -16.450 2.349 5.733) 17.578 5.911 ( -11.884 -1.131 12.282) 17.128 6.481 ( 2.139 -1.397 -8.650) 9.020 6.864 ( 10.373 14.959 -1.184) 18.242 7.400 ( -14.410 -7.817 2.277) 16.551 7.810 ( 3.351 14.182 3.966) 15.103 9.544 ( -4.049 -9.800 -18.498) 21.321 18.008 ( 3.282 -2.912 -7.691) 8.855 18.818 ( 7.428 -5.302 30.880) 32.201 ======================= Grid point 93 (48/180) ======================= q-point: (-0.45 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 0.000 -2.634 -1.394) 2.980 1.788 ( 0.000 -2.748 -2.943) 4.026 2.313 ( 0.000 -2.300 -8.585) 8.888 4.093 ( -0.000 -23.245 7.408) 24.397 4.840 ( 0.000 -7.721 -6.301) 9.965 5.084 ( -0.000 -1.780 2.346) 2.944 5.323 ( -0.000 -1.200 3.699) 3.889 5.435 ( -0.000 19.384 0.946) 19.407 6.815 ( -0.000 8.589 -0.453) 8.601 6.904 ( -0.000 -15.451 7.146) 17.024 7.366 ( 0.000 -11.835 -8.439) 14.536 8.559 ( 0.000 -11.582 -5.666) 12.894 9.682 ( -0.000 1.004 10.679) 10.726 17.938 ( -0.000 -1.909 2.409) 3.073 18.851 ( 0.000 7.867 -12.806) 15.030 ======================= Grid point 94 (49/180) ======================= q-point: (-0.45 -0.05 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 3.457 -4.263 -3.030) 6.269 1.718 ( 0.059 -4.054 -5.930) 7.183 2.247 ( -0.777 -3.418 -13.892) 14.327 3.769 ( 12.473 -21.943 11.916) 27.912 4.727 ( 5.385 -8.542 -7.578) 12.625 5.074 ( 3.994 -2.766 0.733) 4.913 5.232 ( 1.672 -9.791 5.573) 11.390 5.900 ( 10.107 16.122 3.398) 19.329 6.615 ( 0.340 -11.698 5.889) 13.101 7.005 ( -2.829 -20.973 -7.941) 22.604 7.129 ( 11.892 10.382 -0.946) 15.814 8.269 ( -3.335 -14.199 -7.278) 16.301 9.612 ( -5.587 -3.495 15.168) 16.538 17.897 ( -1.735 -0.188 2.080) 2.715 19.010 ( -2.790 10.630 -18.664) 21.659 ======================= Grid point 95 (50/180) ======================= q-point: (-0.45 -0.05 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 6.169 -4.992 -5.585) 9.704 1.645 ( 1.387 -4.486 -8.168) 9.421 2.161 ( -0.496 -3.557 -18.829) 19.169 3.697 ( 18.279 -17.649 16.020) 30.038 4.694 ( 8.496 -10.362 -2.262) 13.589 5.012 ( 10.736 -18.833 7.106) 22.813 5.197 ( 11.260 -3.138 -7.113) 13.683 6.283 ( 3.474 1.425 7.806) 8.662 6.481 ( -3.638 -20.276 -7.651) 21.975 6.649 ( 13.184 5.089 2.023) 14.276 7.592 ( 10.759 3.856 -1.925) 11.590 7.925 ( 0.496 -9.830 -6.893) 12.017 9.320 ( -10.622 -8.855 18.314) 22.949 17.871 ( -3.278 2.600 1.368) 4.402 19.140 ( -6.324 11.321 -22.190) 25.701 ======================= Grid point 96 (51/180) ======================= q-point: (-0.45 -0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( 5.975 -5.975 -7.697) 11.430 1.610 ( 3.545 -3.545 -7.795) 9.268 2.115 ( 1.627 -1.627 -21.447) 21.570 3.719 ( 16.271 -16.271 17.300) 28.788 4.653 ( 15.723 -15.723 3.555) 22.519 4.934 ( 9.487 -9.487 5.048) 14.334 5.339 ( 16.782 -16.782 -10.866) 26.102 6.159 ( 5.722 -5.722 -8.238) 11.548 6.299 ( 0.930 -0.930 8.504) 8.605 7.037 ( 5.577 -5.577 6.591) 10.278 7.415 ( 1.729 -1.729 -11.251) 11.513 8.103 ( 6.203 -6.203 -4.185) 9.719 9.034 ( -0.999 0.999 21.752) 21.798 17.866 ( -4.000 4.000 1.033) 5.750 19.191 ( -9.699 9.699 -23.380) 27.107 ======================= Grid point 101 (52/180) ======================= q-point: ( 0.55 -0.05 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( -0.641 4.022 0.550) 4.110 1.806 ( -0.751 -0.762 1.175) 1.589 2.297 ( -0.634 -2.178 2.718) 3.540 4.718 ( -9.559 3.879 -4.342) 11.192 4.980 ( -2.265 1.163 0.283) 2.562 5.329 ( -1.806 14.954 2.704) 15.303 5.399 ( -0.090 5.504 -0.063) 5.506 5.594 ( 10.862 22.421 -0.519) 24.919 7.087 ( -6.146 -2.493 -3.319) 7.417 7.131 ( 2.542 16.627 -0.518) 16.828 7.400 ( -2.519 -1.411 3.463) 4.509 8.593 ( -4.500 -6.473 1.961) 8.124 9.540 ( -0.125 -5.193 -3.143) 6.071 17.898 ( -0.878 -3.553 -1.264) 3.872 18.665 ( 2.702 -3.628 4.245) 6.204 ======================= Grid point 102 (53/180) ======================= q-point: ( 0.55 -0.05 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( -1.502 4.376 2.058) 5.063 1.773 ( -1.464 -0.051 4.195) 4.443 2.228 ( -1.394 -2.544 7.371) 7.921 4.612 ( -12.520 8.053 -7.658) 16.740 4.932 ( -3.688 0.961 0.252) 3.819 5.496 ( -1.065 5.082 -1.490) 5.402 5.628 ( 0.598 17.981 2.601) 18.178 6.307 ( 10.860 23.594 2.059) 26.055 6.868 ( -11.543 -0.458 -3.954) 12.210 7.098 ( -7.979 -4.976 0.721) 9.431 7.727 ( 4.259 22.826 0.371) 23.223 8.302 ( -10.285 -6.704 4.419) 13.048 9.369 ( -4.534 -8.374 -6.676) 11.630 17.801 ( -0.931 -3.850 -3.026) 4.984 18.669 ( 6.230 -5.355 10.338) 13.204 ======================= Grid point 103 (54/180) ======================= q-point: ( 0.55 -0.05 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( -1.510 1.083 5.220) 5.541 1.785 ( -2.267 3.788 4.845) 6.555 2.160 ( -0.668 -1.676 10.219) 10.378 4.551 ( -11.813 10.182 -8.676) 17.846 4.892 ( -2.837 1.720 0.363) 3.337 5.550 ( -2.652 4.032 -2.440) 5.408 6.051 ( 3.830 19.865 2.862) 20.432 6.523 ( -11.643 -8.110 4.256) 14.814 6.672 ( -11.697 9.144 -6.615) 16.254 7.199 ( 7.013 19.510 -0.157) 20.732 7.774 ( -16.467 -7.014 5.563) 18.743 8.375 ( 4.372 18.355 1.245) 18.910 9.041 ( -8.745 -9.608 -9.170) 15.902 17.731 ( 0.779 -2.748 -3.790) 4.746 18.685 ( 7.346 -6.816 13.119) 16.509 ======================= Grid point 108 (55/180) ======================= q-point: (-0.19 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 0.000 -15.386 -6.599) 16.741 0.989 ( 0.000 -10.206 -25.413) 27.386 1.345 ( 0.000 -18.110 -21.930) 28.441 2.977 ( -0.000 -9.392 23.413) 25.227 3.632 ( -0.000 -33.616 23.690) 41.125 3.891 ( 0.000 -6.084 -18.630) 19.599 4.397 ( 0.000 -27.810 -14.861) 31.532 6.036 ( 0.000 9.487 -14.370) 17.219 6.644 ( -0.000 3.793 5.865) 6.985 6.645 ( -0.000 8.181 4.359) 9.270 7.282 ( 0.000 -15.538 -2.947) 15.815 7.493 ( 0.000 5.835 -2.945) 6.536 9.549 ( -0.000 -19.986 39.281) 44.073 18.268 ( -0.000 13.131 -3.340) 13.549 19.182 ( 0.000 16.907 -48.183) 51.063 ======================= Grid point 109 (56/180) ======================= q-point: (-0.19 -0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( 12.135 -12.135 -8.714) 19.248 0.837 ( 11.485 -11.485 -15.907) 22.734 1.135 ( 9.418 -9.418 -37.558) 39.850 3.017 ( 10.470 -10.470 26.145) 30.047 3.156 ( 17.060 -17.060 24.443) 34.345 3.927 ( 8.115 -8.115 -20.594) 23.576 4.010 ( 11.013 -11.013 -16.156) 22.441 6.169 ( -13.702 13.702 -17.962) 26.421 6.663 ( -3.687 3.687 6.534) 8.359 6.850 ( 2.174 -2.174 5.094) 5.950 7.019 ( 5.316 -5.316 -3.513) 8.298 7.662 ( 2.545 -2.545 -3.597) 5.089 9.163 ( 20.942 -20.942 51.357) 59.284 18.439 ( -11.499 11.499 -5.707) 17.234 19.451 ( -23.152 23.152 -60.576) 68.858 ======================= Grid point 112 (57/180) ======================= q-point: (-0.19 -0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( 7.132 5.257 -4.966) 10.157 1.448 ( 9.016 2.485 -11.478) 14.805 1.868 ( 6.294 0.916 -10.140) 11.969 4.011 ( 14.381 16.324 16.621) 27.378 4.600 ( 8.625 16.409 -8.141) 20.246 5.073 ( 4.468 5.915 -4.648) 8.749 5.171 ( 18.690 8.916 8.352) 22.328 6.296 ( 23.526 -2.245 -9.353) 25.416 6.452 ( -2.803 5.225 8.242) 10.153 6.662 ( -6.215 10.602 -1.262) 12.354 7.591 ( -1.736 10.205 1.865) 10.518 7.795 ( 8.850 1.271 -6.791) 11.227 9.627 ( 3.899 -12.729 12.949) 18.572 17.965 ( -1.223 -2.208 9.487) 9.817 18.680 ( -6.406 -4.101 -25.472) 26.583 ======================= Grid point 113 (58/180) ======================= q-point: (-0.19 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( 5.363 2.376 -4.112) 7.164 1.641 ( 5.379 2.796 -3.582) 7.041 1.977 ( 4.191 0.015 -9.380) 10.274 4.533 ( 12.478 9.522 9.300) 18.244 4.864 ( 3.059 1.154 -0.063) 3.270 5.474 ( 4.376 21.935 -3.683) 22.669 5.541 ( 2.396 9.236 1.130) 9.608 6.508 ( -5.870 6.080 -1.213) 8.538 6.655 ( 14.334 3.661 4.585) 15.489 6.886 ( 7.894 7.597 -3.001) 11.360 7.794 ( 5.126 7.004 2.589) 9.058 7.998 ( 3.626 7.443 -6.453) 10.497 9.435 ( 3.513 -13.040 7.641) 15.516 17.899 ( -0.902 -3.095 8.249) 8.856 18.501 ( -3.386 -4.057 -17.023) 17.825 ======================= Grid point 114 (59/180) ======================= q-point: (-0.19 -0.06 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( 3.740 0.722 -0.238) 3.817 1.776 ( 3.293 2.467 -1.505) 4.381 2.039 ( 2.912 -0.763 -7.529) 8.108 4.856 ( 5.443 4.792 4.538) 8.555 4.944 ( 3.972 1.667 -0.884) 4.397 5.599 ( -0.136 2.762 1.060) 2.962 5.932 ( -5.241 13.385 -0.280) 14.377 6.575 ( 3.148 8.272 -3.958) 9.696 6.986 ( 7.137 6.472 4.859) 10.790 7.114 ( 0.148 7.613 -0.915) 7.669 8.021 ( 12.137 -3.078 0.193) 12.522 8.256 ( -3.103 19.192 -2.849) 19.649 9.292 ( 4.422 -9.097 3.600) 10.736 17.795 ( -2.175 -4.348 4.046) 6.325 18.396 ( 0.185 -3.586 -7.981) 8.751 ======================= Grid point 115 (60/180) ======================= q-point: (-0.19 -0.06 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( 2.182 0.672 1.958) 3.008 1.875 ( 3.125 1.446 -0.296) 3.456 2.059 ( 1.495 -1.653 -4.165) 4.723 4.975 ( -0.022 4.073 -0.000) 4.073 5.057 ( 2.057 1.957 0.640) 2.910 5.681 ( 4.096 1.294 0.321) 4.307 5.871 ( -8.630 0.625 -0.040) 8.652 6.849 ( 6.842 4.249 -0.865) 8.100 7.029 ( -2.458 -3.808 1.051) 4.653 7.393 ( -1.845 21.473 -0.076) 21.552 8.118 ( 5.927 -5.073 0.431) 7.814 8.607 ( -1.137 19.290 -1.173) 19.359 9.231 ( 1.844 -4.611 1.055) 5.077 17.661 ( -2.206 -4.240 0.866) 4.857 18.356 ( 2.537 -3.535 -1.744) 4.687 ======================= Grid point 116 (61/180) ======================= q-point: ( 0.81 -0.06 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( 0.625 0.436 1.940) 2.085 1.960 ( 3.883 0.131 0.039) 3.885 2.032 ( -0.292 -2.224 -0.165) 2.249 5.034 ( -2.609 4.409 -1.129) 5.246 5.100 ( -1.147 1.949 0.730) 2.377 5.689 ( -2.350 -1.383 1.754) 3.242 5.833 ( 5.231 -1.859 -1.875) 5.860 6.880 ( -4.961 -0.369 -0.615) 5.013 6.984 ( 1.947 0.676 0.279) 2.080 7.763 ( 1.033 14.580 -0.943) 14.647 8.055 ( -4.093 -2.730 1.907) 5.277 8.922 ( 0.855 12.230 -1.477) 12.349 9.143 ( -4.938 -1.653 0.512) 5.232 17.567 ( -0.306 -2.359 -0.374) 2.408 18.346 ( 3.502 -3.689 0.907) 5.167 ======================= Grid point 123 (62/180) ======================= q-point: ( 0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( -0.000 17.004 0.000) 17.004 0.723 ( -0.000 16.554 0.000) 16.554 1.193 ( -0.000 22.551 0.000) 22.551 3.299 ( -0.000 7.645 0.000) 7.645 3.613 ( -0.000 7.404 0.000) 7.404 4.010 ( -0.000 23.102 0.000) 23.102 4.118 ( -0.000 38.398 0.000) 38.398 5.859 ( 0.000 -5.026 -0.000) 5.026 6.689 ( 0.000 -8.462 -0.000) 8.462 6.707 ( 0.000 -3.652 -0.000) 3.652 7.250 ( -0.000 15.241 0.000) 15.241 7.463 ( 0.000 -5.573 -0.000) 5.573 10.027 ( -0.000 2.109 0.000) 2.109 18.258 ( 0.000 -0.500 -0.000) 0.500 18.555 ( 0.000 -5.301 -0.000) 5.301 ======================= Grid point 124 (63/180) ======================= q-point: ( 0.07 -0.07 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 565 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 2.747 16.899 0.000) 17.120 1.081 ( 5.877 12.048 0.000) 13.405 1.573 ( 2.783 12.060 0.000) 12.377 3.722 ( 22.986 9.691 0.000) 24.946 3.856 ( 5.882 10.866 0.000) 12.356 4.611 ( 7.849 27.847 0.000) 28.933 4.797 ( -0.577 25.756 0.000) 25.762 5.824 ( -3.427 9.845 -0.000) 10.424 6.599 ( 10.692 -12.309 0.000) 16.304 6.619 ( -1.687 -2.751 -0.000) 3.227 7.474 ( 13.161 -7.826 0.000) 15.312 7.513 ( -4.462 15.770 -0.000) 16.389 9.960 ( -9.792 2.019 -0.000) 9.998 18.249 ( -0.464 0.214 -0.000) 0.511 18.415 ( -2.345 -6.229 -0.000) 6.656 ======================= Grid point 125 (64/180) ======================= q-point: ( 0.07 -0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 565 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 2.431 14.509 0.000) 14.711 1.389 ( 5.609 7.625 0.000) 9.466 1.782 ( 1.562 5.665 0.000) 5.876 4.236 ( 8.421 12.539 0.000) 15.104 4.454 ( 28.242 9.555 0.000) 29.815 5.028 ( 1.192 3.553 0.000) 3.747 5.269 ( 9.082 18.003 0.000) 20.164 6.186 ( -1.552 26.652 0.000) 26.697 6.590 ( 15.720 -15.425 0.000) 22.024 6.595 ( -0.393 4.820 0.000) 4.836 7.638 ( 19.513 -8.537 0.000) 21.298 7.700 ( -7.688 16.005 -0.000) 17.756 9.756 ( -13.832 1.515 -0.000) 13.914 18.233 ( -3.799 -5.957 -0.000) 7.065 18.252 ( -0.844 1.529 -0.000) 1.747 ======================= Grid point 126 (65/180) ======================= q-point: ( 0.07 -0.07 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 565 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( 0.649 11.262 0.000) 11.280 1.603 ( 4.131 4.670 0.000) 6.235 1.885 ( 1.030 2.871 0.000) 3.050 4.631 ( 7.163 11.100 0.000) 13.210 4.864 ( 1.111 3.058 0.000) 3.253 5.415 ( 29.072 5.074 0.000) 29.511 5.571 ( 3.905 1.349 0.000) 4.131 6.481 ( 1.157 -0.497 0.000) 1.259 6.736 ( 13.504 3.925 0.000) 14.063 6.831 ( 2.815 13.961 0.000) 14.242 7.863 ( -8.046 16.664 -0.000) 18.505 7.894 ( 22.769 -7.855 0.000) 24.086 9.510 ( -13.800 2.016 -0.000) 13.946 18.038 ( -4.709 -5.321 -0.000) 7.105 18.275 ( -1.369 2.927 -0.000) 3.231 ======================= Grid point 127 (66/180) ======================= q-point: ( 0.07 -0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 565 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.743 ( 2.665 2.995 0.000) 4.009 1.763 ( -0.948 8.577 0.000) 8.630 1.949 ( 1.268 1.598 0.000) 2.041 4.914 ( 1.438 1.215 0.000) 1.882 4.922 ( 4.039 6.960 0.000) 8.047 5.611 ( 2.475 -0.878 0.000) 2.626 5.928 ( 14.158 -4.100 0.000) 14.739 6.536 ( 8.589 3.154 0.000) 9.149 7.059 ( 14.681 0.593 0.000) 14.693 7.080 ( -1.102 6.673 0.000) 6.763 8.029 ( -6.583 14.140 -0.000) 15.597 8.222 ( 23.282 -4.835 0.000) 23.779 9.328 ( -9.674 3.290 -0.000) 10.219 17.843 ( -5.099 -4.577 -0.000) 6.852 18.309 ( -2.200 3.937 -0.000) 4.510 ======================= Grid point 128 (67/180) ======================= q-point: ( 0.07 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 565 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( 1.256 1.946 0.000) 2.317 1.883 ( -2.063 6.808 -0.000) 7.114 2.001 ( 1.560 0.735 0.000) 1.724 4.973 ( 3.583 -0.490 0.000) 3.617 5.064 ( 2.184 1.845 0.000) 2.859 5.686 ( 1.730 4.300 0.000) 4.635 5.869 ( 0.035 -9.116 -0.000) 9.116 6.841 ( 5.426 7.278 0.000) 9.078 7.039 ( -4.709 -3.130 -0.000) 5.655 7.391 ( 21.020 -1.702 0.000) 21.089 8.124 ( -4.921 6.386 -0.000) 8.062 8.593 ( 19.548 -1.180 0.000) 19.583 9.242 ( -4.709 1.162 -0.000) 4.850 17.670 ( -4.395 -3.168 -0.000) 5.418 18.339 ( -3.181 4.407 -0.000) 5.435 ======================= Grid point 129 (68/180) ======================= q-point: (-0.93 -0.07 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 565 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( 0.020 1.005 0.000) 1.005 1.948 ( -3.432 5.191 -0.000) 6.223 2.034 ( 1.185 -0.232 0.000) 1.207 5.023 ( 4.610 -3.040 0.000) 5.522 5.107 ( 1.900 -1.056 0.000) 2.173 5.714 ( -0.631 -4.301 -0.000) 4.347 5.807 ( -2.556 7.095 -0.000) 7.542 6.874 ( -1.157 -5.071 -0.000) 5.202 6.987 ( 1.439 1.705 0.000) 2.231 7.752 ( 13.836 0.785 0.000) 13.858 8.077 ( -2.095 -3.505 -0.000) 4.084 8.905 ( 11.736 0.583 0.000) 11.751 9.150 ( -0.981 -5.057 -0.000) 5.151 17.563 ( -2.248 -0.686 -0.000) 2.350 18.355 ( -3.983 4.405 -0.000) 5.939 ======================= Grid point 142 (69/180) ======================= q-point: ( 0.32 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( -0.000 3.609 0.952) 3.733 1.784 ( 0.000 6.139 -2.949) 6.810 2.115 ( -0.000 6.267 11.746) 13.313 4.242 ( 0.000 19.502 -7.817) 21.010 4.711 ( -0.000 11.433 6.982) 13.396 5.134 ( 0.000 1.209 -2.423) 2.708 5.388 ( 0.000 -1.870 -2.976) 3.514 5.450 ( 0.000 -21.021 -0.582) 21.029 6.807 ( 0.000 -8.025 0.320) 8.031 7.020 ( 0.000 13.654 -4.294) 14.313 7.222 ( -0.000 15.032 5.751) 16.095 8.458 ( -0.000 12.627 4.460) 13.392 9.862 ( 0.000 -5.263 -7.561) 9.212 18.015 ( 0.000 0.041 -5.566) 5.566 18.598 ( -0.000 0.027 13.031) 13.031 ======================= Grid point 143 (70/180) ======================= q-point: ( 0.32 -0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( 2.568 1.571 0.319) 3.028 1.860 ( -0.500 2.478 -5.053) 5.650 2.225 ( -1.258 5.850 7.896) 9.907 4.717 ( 8.663 12.691 -6.082) 16.525 4.951 ( 4.719 6.905 1.739) 8.542 4.989 ( 0.753 -7.484 4.099) 8.566 5.299 ( 8.931 -7.416 -2.001) 11.779 5.344 ( 5.212 -4.781 -0.305) 7.079 6.818 ( 12.588 -3.354 -0.081) 13.027 7.137 ( -1.752 -0.096 2.483) 3.041 7.460 ( -2.888 10.800 -2.628) 11.484 8.629 ( -3.318 7.480 3.777) 9.012 9.701 ( -3.511 -6.449 -3.803) 8.269 17.980 ( -1.966 -1.713 -1.438) 2.978 18.638 ( -1.757 5.620 3.789) 7.002 ======================= Grid point 144 (71/180) ======================= q-point: (-0.68 -0.07 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( 4.039 0.313 -0.323) 4.064 1.878 ( -0.254 0.507 -5.598) 5.626 2.290 ( -2.456 4.671 2.905) 6.024 4.657 ( 4.978 -15.329 2.166) 16.262 4.982 ( 0.614 -1.524 -0.070) 1.645 5.363 ( 11.272 0.569 -1.116) 11.342 5.395 ( 6.584 -0.688 0.451) 6.635 5.599 ( 24.880 10.686 -0.722) 27.087 7.000 ( -1.655 -8.550 4.288) 9.707 7.131 ( 17.545 1.649 -0.130) 17.623 7.485 ( -3.896 0.053 -4.406) 5.882 8.600 ( -6.382 -0.811 0.843) 6.488 9.502 ( -4.731 -5.690 0.964) 7.462 17.881 ( -3.620 -2.349 0.547) 4.350 18.733 ( -3.966 9.267 -2.681) 10.430 ======================= Grid point 145 (72/180) ======================= q-point: (-0.68 -0.07 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( 4.190 -0.266 -1.167) 4.358 1.879 ( 0.664 -0.648 -5.873) 5.946 2.318 ( -3.185 3.936 -2.218) 5.528 4.492 ( 9.346 -15.741 4.743) 18.911 4.935 ( 0.994 -3.671 -0.058) 3.803 5.477 ( 5.982 -2.957 0.586) 6.699 5.657 ( 15.110 3.621 -0.671) 15.552 6.346 ( 26.804 8.402 -1.852) 28.151 6.797 ( 1.760 -9.512 3.047) 10.142 7.114 ( -8.894 -9.219 -0.790) 12.835 7.740 ( 22.662 4.334 -0.802) 23.087 8.363 ( -8.080 -8.048 -1.955) 11.571 9.261 ( -6.514 -8.627 4.344) 11.650 17.765 ( -4.116 -1.245 1.019) 4.420 18.828 ( -6.532 10.656 -6.168) 13.937 ======================= Grid point 146 (73/180) ======================= q-point: (-0.68 -0.07 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.825 ( 2.325 -0.645 -2.636) 3.573 1.881 ( 2.192 -2.057 -4.513) 5.423 2.325 ( -3.700 3.793 -6.567) 8.438 4.407 ( 11.937 -14.171 6.033) 19.486 4.897 ( 2.061 -3.068 -0.154) 3.699 5.516 ( 5.131 -4.152 1.140) 6.698 6.089 ( 17.645 7.143 -1.191) 19.073 6.574 ( 9.713 -12.682 3.453) 16.342 6.596 ( -9.945 -14.617 -2.891) 17.914 7.173 ( 20.042 6.681 1.943) 21.216 7.907 ( -6.897 -12.295 -7.738) 16.081 8.363 ( 19.323 6.287 2.665) 20.494 8.889 ( -8.141 -14.249 6.064) 17.495 17.688 ( -3.098 0.952 1.142) 3.436 18.885 ( -8.870 10.389 -7.677) 15.670 ======================= Grid point 154 (74/180) ======================= q-point: ( 0.32 -0.07 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( -5.874 5.874 17.100) 19.011 1.414 ( -6.886 6.886 4.789) 10.852 1.809 ( -4.293 4.293 9.012) 10.866 4.036 ( -13.011 13.011 -15.022) 23.754 4.710 ( -8.476 8.476 -1.958) 12.146 5.062 ( -15.638 15.638 -8.162) 23.573 5.125 ( -19.323 19.323 10.997) 29.457 5.962 ( -7.917 7.917 11.439) 16.007 6.464 ( -0.298 0.298 -8.080) 8.091 7.153 ( -5.183 5.183 -5.093) 8.926 7.239 ( -0.538 0.538 7.377) 7.416 8.025 ( -6.452 6.452 3.612) 9.813 9.392 ( 4.707 -4.707 -14.883) 16.303 17.956 ( 2.315 -2.315 -9.510) 10.058 18.705 ( 6.003 -6.003 27.016) 28.318 ======================= Grid point 157 (75/180) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( 0.000 -4.684 -2.877) 5.497 1.718 ( 0.000 -4.271 -5.817) 7.217 2.255 ( 0.000 -3.596 -14.044) 14.497 3.636 ( -0.000 -23.091 11.225) 25.675 4.669 ( 0.000 -9.328 -9.478) 13.298 5.038 ( -0.000 -5.702 4.817) 7.464 5.223 ( -0.000 -7.885 4.893) 9.280 5.796 ( -0.000 17.247 2.760) 17.467 6.613 ( -0.000 -12.289 6.383) 13.848 7.008 ( -0.000 10.659 -1.263) 10.733 7.034 ( 0.000 -21.542 -8.575) 23.186 8.303 ( 0.000 -14.137 -7.322) 15.921 9.668 ( -0.000 -2.857 15.843) 16.099 17.915 ( -0.000 -0.111 1.818) 1.821 19.037 ( 0.000 10.948 -19.083) 22.001 ======================= Grid point 158 (76/180) ======================= q-point: (-0.42 -0.08 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 4.495 -6.447 -5.296) 9.477 1.626 ( 0.588 -5.402 -8.662) 10.225 2.170 ( -0.349 -4.378 -19.607) 20.093 3.355 ( 14.671 -20.000 15.979) 29.505 4.542 ( 5.610 -11.706 -7.603) 15.044 4.780 ( 9.969 -24.539 7.206) 27.449 5.135 ( -0.890 -1.606 -0.829) 2.014 6.179 ( 6.179 11.664 5.441) 14.276 6.486 ( 3.489 -1.302 5.262) 6.446 6.546 ( -2.312 -23.653 -9.092) 25.445 7.338 ( 11.381 10.314 -1.692) 15.452 7.978 ( -3.062 -15.373 -7.519) 17.385 9.492 ( -6.391 -8.932 20.253) 23.040 17.927 ( -2.205 3.642 0.212) 4.262 19.239 ( -3.596 12.686 -23.737) 27.154 ======================= Grid point 159 (77/180) ======================= q-point: (-0.42 -0.08 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( 7.636 -6.850 -8.332) 13.215 1.546 ( 2.907 -5.719 -8.860) 10.938 2.091 ( 0.903 -3.523 -24.704) 24.971 3.372 ( 19.388 -15.556 19.763) 31.756 4.286 ( 17.309 -29.781 8.891) 35.575 4.762 ( 13.560 -6.379 -3.739) 15.444 5.054 ( 7.220 -13.066 -8.559) 17.208 6.130 ( -1.529 -11.392 -9.477) 14.897 6.309 ( -1.347 1.836 8.842) 9.131 6.805 ( 14.202 7.106 4.589) 16.530 7.486 ( -4.991 -11.381 -6.979) 14.252 7.890 ( 13.630 2.815 -3.896) 14.453 9.125 ( -6.880 -10.420 23.983) 27.039 17.958 ( -5.144 6.325 -1.071) 8.222 19.371 ( -8.397 12.161 -26.201) 30.081 ======================= Grid point 165 (78/180) ======================= q-point: ( 0.58 -0.08 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.756 ( -0.492 4.129 0.669) 4.211 1.792 ( -0.494 -0.601 1.447) 1.643 2.247 ( -0.490 -2.887 2.454) 3.821 4.788 ( -4.660 3.669 -2.858) 6.584 5.001 ( -2.636 1.024 0.095) 2.830 5.522 ( -2.202 6.518 0.482) 6.897 5.593 ( 2.875 11.690 -0.677) 12.058 6.134 ( 5.265 30.516 1.918) 31.026 7.038 ( -4.880 -2.082 -2.364) 5.808 7.192 ( -1.982 -5.614 0.481) 5.973 7.669 ( 1.435 23.521 0.500) 23.570 8.450 ( -4.117 -7.723 1.599) 8.896 9.427 ( -1.423 -6.111 -2.284) 6.677 17.818 ( -0.560 -4.471 -1.272) 4.682 18.583 ( 2.346 -4.658 3.720) 6.406 ======================= Grid point 166 (79/180) ======================= q-point: ( 0.58 -0.08 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( -0.836 0.381 3.719) 3.831 1.817 ( -1.155 3.680 3.102) 4.949 2.174 ( -0.709 -2.910 6.016) 6.720 4.756 ( -8.582 6.905 -5.696) 12.400 4.957 ( -3.671 1.590 0.515) 4.033 5.581 ( -1.425 3.340 -0.668) 3.692 5.932 ( 7.478 11.922 -0.331) 14.077 6.674 ( -3.501 7.438 6.331) 10.376 6.895 ( -9.925 5.213 -4.549) 12.098 7.103 ( 2.346 9.845 -2.029) 10.322 8.040 ( -9.246 0.531 2.407) 9.569 8.298 ( 1.659 14.457 1.033) 14.589 9.210 ( -7.349 -7.633 -4.694) 11.589 17.725 ( -0.026 -3.809 -3.022) 4.863 18.560 ( 5.244 -5.646 8.588) 11.538 ======================= Grid point 167 (80/180) ======================= q-point: ( 0.58 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( -0.924 0.924 4.546) 4.730 1.846 ( -2.407 2.407 4.705) 5.808 2.132 ( 1.123 -1.123 7.140) 7.315 4.737 ( -8.774 8.774 -6.437) 13.978 4.935 ( -2.649 2.649 0.798) 3.831 5.600 ( -1.431 1.431 -1.261) 2.385 6.249 ( 5.901 -5.901 0.792) 8.382 6.482 ( -10.453 10.453 2.345) 14.967 6.845 ( -8.164 8.164 -4.943) 12.560 7.558 ( -7.144 7.144 -3.950) 10.848 7.656 ( -4.312 4.312 8.889) 10.780 8.668 ( -7.620 7.620 2.940) 11.170 8.926 ( -1.110 1.110 -8.511) 8.655 17.685 ( 1.936 -1.936 -3.580) 4.507 18.557 ( 6.079 -6.079 10.104) 13.267 ======================= Grid point 172 (81/180) ======================= q-point: (-0.16 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( 0.000 -15.102 -10.002) 18.114 0.685 ( 0.000 -23.541 -10.469) 25.764 1.056 ( 0.000 -7.675 -46.723) 47.349 2.838 ( -0.000 -4.723 25.101) 25.542 3.047 ( -0.000 -23.921 26.348) 35.587 3.801 ( 0.000 -3.054 -19.661) 19.897 3.944 ( 0.000 -16.800 -18.215) 24.780 6.366 ( 0.000 26.397 -20.218) 33.250 6.727 ( -0.000 5.374 2.690) 6.010 6.766 ( -0.000 4.143 4.737) 6.293 7.000 ( 0.000 -12.699 -1.346) 12.770 7.581 ( 0.000 3.036 -3.301) 4.485 8.888 ( -0.000 -52.843 55.848) 76.886 18.565 ( 0.000 13.904 -4.868) 14.732 19.799 ( 0.000 53.905 -63.740) 83.478 ======================= Grid point 176 (82/180) ======================= q-point: (-0.16 -0.09 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( 6.641 3.283 -11.467) 13.652 1.537 ( 5.648 5.250 -4.073) 8.721 1.894 ( 4.308 1.686 -8.720) 9.871 4.285 ( 12.666 12.079 11.923) 21.177 4.803 ( 3.233 3.785 -0.251) 4.985 5.347 ( 10.361 15.681 2.892) 19.016 5.417 ( 10.288 19.796 -3.893) 22.647 6.248 ( 19.402 -2.081 -7.594) 20.939 6.520 ( 5.606 3.636 8.109) 10.507 6.962 ( -11.574 17.956 -2.479) 21.506 7.530 ( 16.694 -9.092 -1.157) 19.045 8.051 ( -3.045 16.622 -3.426) 17.242 9.371 ( 2.061 -12.411 11.069) 16.757 17.920 ( -1.385 -2.343 9.836) 10.206 18.591 ( -5.439 -4.887 -22.574) 23.729 ======================= Grid point 177 (83/180) ======================= q-point: (-0.16 -0.09 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( 4.433 1.861 -4.697) 6.721 1.709 ( 3.579 3.358 -3.179) 5.847 1.984 ( 2.716 0.714 -7.415) 7.929 4.701 ( 9.451 7.837 6.488) 13.886 4.884 ( 2.448 1.359 -0.428) 2.832 5.600 ( 0.800 2.646 2.631) 3.816 5.992 ( -0.355 22.829 -3.013) 23.029 6.447 ( 10.774 -6.351 -3.499) 12.987 6.810 ( 9.893 7.592 7.596) 14.601 7.161 ( -5.692 18.833 -4.090) 20.095 7.714 ( 18.011 -7.266 -1.060) 19.450 8.337 ( -3.231 18.624 -2.199) 19.029 9.194 ( 4.341 -10.769 6.339) 13.229 17.835 ( -2.011 -3.290 7.147) 8.121 18.423 ( -2.776 -3.779 -13.809) 14.583 ======================= Grid point 178 (84/180) ======================= q-point: (-0.16 -0.09 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( 2.959 1.368 -0.353) 3.278 1.819 ( 2.608 1.778 -2.662) 4.129 2.031 ( 1.430 -0.063 -4.662) 4.877 4.948 ( 2.838 4.484 1.757) 5.590 4.985 ( 4.557 2.429 0.326) 5.174 5.636 ( 0.830 1.071 0.747) 1.547 6.059 ( -9.857 -0.158 -0.187) 9.860 6.681 ( 10.411 5.439 -1.198) 11.807 7.030 ( 2.422 0.158 2.659) 3.600 7.449 ( -3.856 20.243 -1.432) 20.656 7.917 ( 14.163 -5.087 -0.116) 15.049 8.644 ( -2.090 17.586 -1.418) 17.766 9.141 ( 6.413 -5.903 2.795) 9.153 17.711 ( -2.873 -4.051 2.954) 5.778 18.333 ( -0.179 -2.640 -5.661) 6.249 ======================= Grid point 179 (85/180) ======================= q-point: (-0.16 -0.09 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( 1.420 1.474 1.032) 2.292 1.889 ( 2.941 0.011 -2.236) 3.694 2.037 ( -0.036 -0.656 -0.545) 0.853 5.052 ( 0.639 3.528 -0.641) 3.643 5.097 ( 1.564 1.992 0.828) 2.665 5.683 ( 2.344 -0.810 1.342) 2.820 5.845 ( -5.724 -2.589 -1.202) 6.396 6.913 ( 4.536 2.739 0.813) 5.361 6.968 ( -3.296 -2.543 -0.444) 4.187 7.761 ( -0.739 14.543 -1.066) 14.601 8.042 ( 5.424 -2.223 1.386) 6.024 8.918 ( -0.201 11.819 -1.505) 11.916 9.165 ( 2.511 -1.905 1.271) 3.398 17.589 ( -1.902 -3.026 0.555) 3.617 18.300 ( 1.232 -2.141 -1.056) 2.686 ======================= Grid point 180 (86/180) ======================= q-point: ( 0.84 -0.09 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( -0.638 0.638 0.477) 1.020 1.926 ( 2.720 -2.720 -2.755) 4.732 2.021 ( -0.392 0.392 2.866) 2.919 5.098 ( -1.850 1.850 -0.716) 2.712 5.129 ( -0.888 0.888 0.524) 1.361 5.664 ( 0.801 -0.801 2.554) 2.794 5.795 ( 1.319 -1.319 -2.571) 3.176 6.891 ( -1.312 1.312 -1.427) 2.341 6.985 ( 0.651 -0.651 1.251) 1.553 7.922 ( -2.153 2.153 -2.419) 3.889 8.055 ( -1.916 1.916 3.164) 4.166 9.056 ( -1.610 1.610 -2.609) 3.463 9.154 ( -2.274 2.274 1.914) 3.742 17.538 ( 0.562 -0.562 -0.107) 0.802 18.291 ( 1.835 -1.835 0.290) 2.611 ======================= Grid point 187 (87/180) ======================= q-point: ( 0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( -0.000 17.960 0.000) 17.960 1.018 ( -0.000 13.433 0.000) 13.433 1.545 ( -0.000 13.767 0.000) 13.767 3.483 ( -0.000 10.951 0.000) 10.951 3.795 ( -0.000 11.048 0.000) 11.048 4.534 ( -0.000 28.938 0.000) 28.938 4.805 ( -0.000 27.437 0.000) 27.437 5.866 ( -0.000 8.584 0.000) 8.584 6.484 ( 0.000 -12.416 -0.000) 12.416 6.637 ( 0.000 -2.957 -0.000) 2.957 7.331 ( 0.000 -7.783 -0.000) 7.783 7.557 ( -0.000 15.711 0.000) 15.711 10.065 ( -0.000 1.495 0.000) 1.495 18.254 ( -0.000 0.237 0.000) 0.237 18.438 ( 0.000 -6.390 -0.000) 6.390 ======================= Grid point 188 (88/180) ======================= q-point: ( 0.10 -0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 0.900 16.902 0.000) 16.926 1.290 ( 4.059 9.187 0.000) 10.044 1.759 ( 0.726 7.263 0.000) 7.299 3.940 ( 20.721 12.487 0.000) 24.192 4.097 ( 5.355 13.548 0.000) 14.568 5.066 ( -3.051 4.328 -0.000) 5.295 5.126 ( 5.155 22.520 0.000) 23.102 6.211 ( -0.775 23.558 0.000) 23.571 6.330 ( 9.927 -12.544 0.000) 15.996 6.613 ( -1.031 3.396 -0.000) 3.549 7.302 ( 13.381 -9.458 0.000) 16.386 7.818 ( -4.143 15.244 -0.000) 15.797 9.986 ( -8.825 0.364 -0.000) 8.833 18.267 ( -0.566 1.781 -0.000) 1.869 18.291 ( -2.079 -6.234 -0.000) 6.571 ======================= Grid point 189 (89/180) ======================= q-point: ( 0.10 -0.10 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( 4.377 5.514 0.000) 7.040 1.572 ( -0.277 13.991 0.000) 13.993 1.872 ( 0.357 3.630 0.000) 3.648 4.491 ( 6.847 13.213 0.000) 14.882 4.666 ( 23.565 11.912 0.000) 26.405 5.043 ( 2.836 -0.586 0.000) 2.896 5.488 ( 4.168 4.316 0.000) 6.001 6.264 ( 15.804 -17.463 0.000) 23.552 6.675 ( -2.296 21.064 0.000) 21.188 6.798 ( 0.726 15.315 0.000) 15.332 7.456 ( 20.877 -9.553 0.000) 22.959 8.009 ( -6.546 15.350 -0.000) 16.687 9.771 ( -12.192 -0.348 -0.000) 12.197 18.120 ( -3.583 -5.434 -0.000) 6.509 18.302 ( -1.319 3.684 -0.000) 3.913 ======================= Grid point 190 (90/180) ======================= q-point: ( 0.10 -0.10 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 3.598 3.322 0.000) 4.897 1.793 ( -1.916 10.862 0.000) 11.030 1.932 ( 0.549 1.845 0.000) 1.925 4.837 ( 4.716 9.406 0.000) 10.522 4.906 ( -0.599 0.860 -0.000) 1.048 5.525 ( 25.522 5.934 0.000) 26.203 5.550 ( 3.525 -2.385 0.000) 4.256 6.265 ( 17.577 -13.112 0.000) 21.929 6.934 ( -0.194 8.530 0.000) 8.532 7.105 ( -1.493 12.494 0.000) 12.583 7.743 ( 24.872 -6.726 0.000) 25.766 8.165 ( -6.975 13.615 -0.000) 15.297 9.533 ( -10.793 -0.104 -0.000) 10.793 17.940 ( -4.661 -4.637 -0.000) 6.575 18.355 ( -2.441 5.323 -0.000) 5.856 ======================= Grid point 191 (91/180) ======================= q-point: ( 0.10 -0.10 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.794 ( 2.434 2.183 0.000) 3.270 1.934 ( -2.991 8.715 -0.000) 9.214 1.973 ( 1.143 0.782 0.000) 1.385 4.912 ( 2.490 -1.890 0.000) 3.126 5.021 ( 2.222 2.663 0.000) 3.468 5.625 ( 4.449 3.015 0.000) 5.375 5.807 ( 6.623 -7.580 0.000) 10.066 6.613 ( 21.209 5.793 0.000) 21.986 7.059 ( 8.510 -1.613 0.000) 8.662 7.147 ( -6.174 0.022 -0.000) 6.174 8.155 ( 24.462 -1.671 0.000) 24.519 8.241 ( -6.672 7.034 -0.000) 9.695 9.356 ( -6.742 -0.869 -0.000) 6.798 17.762 ( -4.907 -3.587 -0.000) 6.078 18.409 ( -3.869 6.305 -0.000) 7.398 ======================= Grid point 192 (92/180) ======================= q-point: (-0.90 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( 0.955 1.356 0.000) 1.659 2.006 ( 1.531 -0.183 0.000) 1.542 2.022 ( -3.988 7.211 -0.000) 8.241 4.923 ( 5.252 -4.822 0.000) 7.130 5.066 ( 2.215 -1.543 0.000) 2.699 5.717 ( 0.867 -6.127 -0.000) 6.188 5.821 ( 1.628 9.322 0.000) 9.463 6.937 ( -5.458 -7.288 -0.000) 9.105 6.944 ( 2.953 2.323 0.000) 3.757 7.377 ( 23.387 1.026 0.000) 23.410 8.160 ( -5.973 -2.697 -0.000) 6.553 8.590 ( 19.698 0.935 0.000) 19.720 9.199 ( -3.666 -5.676 -0.000) 6.757 17.622 ( -3.700 -1.629 -0.000) 4.042 18.447 ( -5.245 6.574 -0.000) 8.410 ======================= Grid point 195 (93/180) ======================= q-point: ( 0.10 0.90 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.885 ( -0.368 0.368 -0.000) 0.520 2.021 ( 1.118 -1.118 0.000) 1.581 2.055 ( -5.546 5.546 -0.000) 7.843 4.927 ( 6.400 -6.400 0.000) 9.052 5.070 ( 2.510 -2.510 0.000) 3.550 5.659 ( 1.672 -1.672 0.000) 2.365 5.958 ( -7.346 7.346 -0.000) 10.388 6.777 ( 4.110 -4.110 0.000) 5.813 6.981 ( 2.259 -2.259 0.000) 3.194 7.740 ( 5.781 -5.781 0.000) 8.175 7.971 ( 3.341 -3.341 0.000) 4.724 8.901 ( 4.626 -4.626 0.000) 6.542 9.004 ( 5.970 -5.970 0.000) 8.443 17.568 ( -1.160 1.160 -0.000) 1.640 18.460 ( -6.202 6.202 -0.000) 8.770 ======================= Grid point 207 (94/180) ======================= q-point: ( 0.36 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( -0.000 1.572 0.287) 1.598 1.865 ( 0.000 2.328 -4.938) 5.459 2.237 ( -0.000 6.026 7.791) 9.850 4.603 ( -0.000 15.093 -3.768) 15.556 4.900 ( -0.000 7.145 2.969) 7.737 5.038 ( 0.000 -18.724 0.433) 18.729 5.162 ( 0.000 1.077 -2.669) 2.878 5.312 ( 0.000 -4.385 0.346) 4.399 6.691 ( 0.000 -3.308 0.034) 3.308 7.154 ( -0.000 -0.216 2.512) 2.522 7.489 ( -0.000 11.417 -2.612) 11.712 8.662 ( -0.000 7.617 3.957) 8.584 9.736 ( 0.000 -7.127 -4.050) 8.197 17.999 ( 0.000 -1.640 -1.451) 2.189 18.655 ( -0.000 5.758 3.900) 6.954 ======================= Grid point 208 (95/180) ======================= q-point: (-0.64 -0.11 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( 2.692 0.013 -0.312) 2.710 1.883 ( -0.182 0.057 -4.956) 4.960 2.329 ( -1.433 4.704 2.487) 5.510 4.544 ( 6.098 -21.716 2.507) 22.695 4.976 ( -0.066 0.280 -0.739) 0.793 5.152 ( 8.780 7.985 -3.181) 12.287 5.245 ( 10.472 5.416 1.032) 11.835 5.302 ( 3.503 -0.346 1.262) 3.739 6.816 ( 12.173 3.251 0.015) 12.600 7.031 ( -1.167 -9.914 4.853) 11.100 7.579 ( -3.899 0.507 -5.657) 6.889 8.699 ( -3.559 -0.587 1.218) 3.807 9.576 ( -2.713 -5.885 1.087) 6.571 17.937 ( -2.023 -2.383 0.472) 3.162 18.793 ( -2.159 9.993 -2.872) 10.619 ======================= Grid point 209 (96/180) ======================= q-point: (-0.64 -0.11 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( 4.494 -0.777 -1.174) 4.709 1.871 ( 0.265 -1.156 -5.300) 5.431 2.371 ( -2.282 3.575 -2.541) 4.945 4.290 ( 11.144 -20.885 5.198) 24.237 4.925 ( 0.024 -3.576 -0.537) 3.616 5.358 ( 6.393 -2.964 1.542) 7.214 5.364 ( 13.066 -0.920 -2.391) 13.315 5.862 ( 21.411 13.935 0.163) 25.547 6.779 ( 0.233 -12.869 4.321) 13.577 7.197 ( 8.212 2.427 -0.329) 8.569 7.402 ( 3.749 -6.188 -3.703) 8.127 8.510 ( -6.572 -8.002 -2.827) 10.734 9.382 ( -5.579 -6.761 5.880) 10.555 17.841 ( -3.501 -1.486 0.686) 3.864 18.943 ( -5.006 11.974 -6.911) 14.704 ======================= Grid point 210 (97/180) ======================= q-point: (-0.64 -0.11 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( 4.680 -1.039 -2.229) 5.286 1.851 ( 1.065 -2.275 -5.220) 5.793 2.388 ( -2.682 3.156 -7.480) 8.550 4.156 ( 13.779 -18.005 7.131) 23.768 4.868 ( 0.918 -2.935 -0.157) 3.079 5.380 ( 8.359 -8.217 2.229) 11.932 5.710 ( 19.966 1.536 -2.934) 20.239 6.368 ( 11.822 -7.171 3.442) 14.249 6.715 ( 5.926 -0.409 -3.440) 6.865 6.888 ( -0.290 -10.180 2.325) 10.446 7.840 ( 17.775 4.403 -3.343) 18.615 8.177 ( -4.416 -9.079 -2.143) 10.320 9.059 ( -8.894 -11.863 8.224) 16.955 17.757 ( -3.824 0.591 0.591) 3.915 19.053 ( -8.090 12.110 -9.027) 17.135 ======================= Grid point 211 (98/180) ======================= q-point: (-0.64 -0.11 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( 1.810 -1.810 -3.098) 4.018 1.826 ( 3.114 -3.114 -4.452) 6.262 2.392 ( -2.998 2.998 -10.006) 10.867 4.116 ( 15.443 -15.443 7.914) 23.229 4.848 ( 1.862 -1.862 -0.080) 2.634 5.378 ( 10.472 -10.472 2.442) 15.009 6.081 ( 13.351 -13.351 -4.256) 19.355 6.342 ( 8.808 -8.808 3.333) 12.894 6.400 ( 0.713 -0.713 -0.049) 1.010 7.193 ( 7.427 -7.427 3.711) 11.140 7.739 ( 1.933 -1.933 -12.001) 12.308 8.426 ( 7.066 -7.066 -2.207) 10.234 8.668 ( 1.163 -1.163 14.229) 14.324 17.724 ( -2.730 2.730 0.563) 3.902 19.093 ( -10.685 10.685 -9.683) 17.947 ======================= Grid point 222 (99/180) ======================= q-point: (-0.38 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( 0.000 -7.221 -5.160) 8.875 1.621 ( 0.000 -5.713 -8.831) 10.517 2.174 ( 0.000 -4.639 -19.824) 20.359 3.199 ( -0.000 -21.246 15.583) 26.348 4.488 ( 0.000 -8.837 -11.883) 14.809 4.677 ( -0.000 -29.442 11.202) 31.501 5.151 ( 0.000 -1.587 0.322) 1.620 6.107 ( -0.000 14.453 4.142) 15.035 6.459 ( -0.000 -4.055 6.532) 7.688 6.571 ( 0.000 -23.195 -9.349) 25.008 7.218 ( -0.000 10.446 -2.167) 10.669 8.010 ( 0.000 -15.714 -7.439) 17.386 9.557 ( -0.000 -8.801 21.091) 22.853 17.950 ( -0.000 4.151 -0.248) 4.158 19.275 ( 0.000 13.253 -24.280) 27.661 ======================= Grid point 223 (100/180) ======================= q-point: (-0.38 -0.12 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 6.281 -8.870 -8.317) 13.686 1.501 ( 1.504 -7.569 -10.008) 12.638 2.079 ( 0.337 -4.792 -26.591) 27.022 2.996 ( 16.670 -16.343 20.281) 30.924 4.048 ( 6.925 -36.283 12.481) 38.989 4.466 ( 12.926 -8.005 -10.951) 18.738 5.017 ( -0.505 -12.753 -4.897) 13.670 6.182 ( -2.959 -10.073 -9.173) 13.942 6.339 ( -1.557 5.241 7.531) 9.307 6.559 ( 9.804 6.965 4.954) 13.007 7.500 ( 5.720 3.058 -3.111) 7.193 7.692 ( 2.935 -10.652 -6.091) 12.617 9.254 ( -5.329 -15.510 25.731) 30.513 18.051 ( -3.843 9.187 -2.801) 10.345 19.508 ( -5.208 14.895 -27.993) 32.134 ======================= Grid point 224 (101/180) ======================= q-point: (-0.38 -0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 8.892 -8.892 -10.758) 16.549 1.425 ( 6.344 -6.344 -8.875) 12.620 2.029 ( 2.642 -2.642 -30.532) 30.760 3.071 ( 16.124 -16.124 23.131) 32.481 3.688 ( 27.723 -27.723 14.045) 41.646 4.667 ( 8.727 -8.727 -5.848) 13.657 4.715 ( 14.294 -14.294 -14.222) 24.716 6.063 ( -3.009 3.009 -8.962) 9.921 6.358 ( -3.085 3.085 9.058) 10.054 6.851 ( 3.878 -3.878 6.883) 8.801 7.310 ( 4.127 -4.127 -7.768) 9.717 7.887 ( 4.755 -4.755 -4.356) 8.012 8.949 ( 6.521 -6.521 28.816) 30.256 18.113 ( -9.054 9.054 -3.810) 13.359 19.612 ( -12.257 12.257 -29.147) 33.913 ======================= Grid point 230 (102/180) ======================= q-point: ( 0.62 -0.12 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( -0.244 -0.012 1.393) 1.414 1.832 ( -0.364 3.524 1.029) 3.689 2.185 ( -0.293 -3.445 1.971) 3.980 4.869 ( -2.792 4.599 -1.865) 5.694 5.022 ( -2.263 1.214 0.060) 2.568 5.633 ( -4.014 4.306 0.735) 5.932 5.780 ( 7.166 7.098 -1.360) 10.178 6.695 ( 0.113 22.535 3.369) 22.786 7.036 ( -4.172 3.111 -2.472) 5.761 7.086 ( 0.382 -2.280 -0.753) 2.431 8.116 ( -0.386 16.836 0.269) 16.842 8.327 ( -2.441 -0.520 0.949) 2.671 9.309 ( -2.629 -5.696 -1.492) 6.448 17.727 ( -0.139 -4.599 -1.189) 4.752 18.487 ( 1.936 -4.901 3.041) 6.084 ======================= Grid point 231 (103/180) ======================= q-point: ( 0.62 -0.12 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( -0.547 0.780 3.152) 3.293 1.880 ( -1.101 2.620 3.730) 4.689 2.117 ( 0.400 -2.832 3.823) 4.774 4.887 ( -6.072 6.347 -4.081) 9.685 4.994 ( -3.263 2.170 0.885) 4.017 5.625 ( -1.674 1.260 -0.256) 2.111 6.057 ( 10.782 0.390 -0.444) 10.798 6.710 ( -10.398 1.971 1.818) 10.738 6.973 ( -4.382 2.502 -3.021) 5.882 7.466 ( 5.678 21.185 0.108) 21.933 7.938 ( -13.363 -6.466 2.347) 15.030 8.665 ( 3.060 18.209 0.340) 18.468 9.079 ( -9.350 -5.475 -3.355) 11.343 17.656 ( 1.055 -3.151 -2.632) 4.239 18.454 ( 4.255 -4.980 6.476) 9.211 ======================= Grid point 237 (104/180) ======================= q-point: (-0.13 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.288 ( 0.000 -0.000 -15.727) 15.727 0.288 ( 0.000 -0.000 -15.727) 15.727 0.999 ( 0.000 -0.000 -51.624) 51.624 2.792 ( -0.000 0.000 25.629) 25.629 2.792 ( -0.000 0.000 25.629) 25.629 3.771 ( 0.000 -0.000 -19.991) 19.991 3.771 ( 0.000 -0.000 -19.991) 19.991 6.786 ( -0.000 0.000 0.307) 0.307 6.807 ( -0.000 0.000 4.864) 4.864 6.807 ( -0.000 0.000 4.864) 4.864 7.252 ( -0.000 0.000 7.954) 7.954 7.611 ( 0.000 -0.000 -3.423) 3.423 7.611 ( 0.000 -0.000 -3.423) 3.423 18.705 ( 0.000 -0.000 -3.736) 3.736 20.819 ( -0.000 0.000 1.347) 1.347 ======================= Grid point 241 (105/180) ======================= q-point: (-0.13 -0.12 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( 4.100 4.100 -8.985) 10.693 1.632 ( 4.368 4.368 -3.775) 7.240 1.934 ( 2.351 2.351 -7.682) 8.371 4.504 ( 10.528 10.528 8.713) 17.250 4.845 ( 1.678 1.678 -0.121) 2.377 5.539 ( 6.055 6.055 4.900) 9.866 5.857 ( 17.333 17.333 -5.457) 25.113 6.252 ( 4.574 4.574 -5.030) 8.194 6.630 ( 7.784 7.784 7.952) 13.580 7.293 ( 3.275 3.275 -9.322) 10.410 7.374 ( 6.070 6.070 4.039) 9.486 8.306 ( 7.727 7.727 -2.919) 11.310 9.188 ( -4.931 -4.931 9.320) 11.640 17.876 ( -2.133 -2.133 9.173) 9.656 18.496 ( -4.503 -4.503 -18.745) 19.797 ======================= Grid point 242 (106/180) ======================= q-point: (-0.13 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( 2.660 2.660 -3.216) 4.949 1.768 ( 2.678 2.678 -3.207) 4.963 2.004 ( 1.276 1.276 -5.689) 5.968 4.845 ( 6.816 6.816 4.496) 10.636 4.921 ( 2.323 2.323 -0.653) 3.349 5.628 ( 0.467 0.467 1.525) 1.662 6.228 ( -4.914 -4.914 -1.282) 7.067 6.442 ( 12.155 12.155 -1.710) 17.274 6.944 ( 5.944 5.944 5.051) 9.807 7.501 ( 6.557 6.557 -7.011) 11.625 7.627 ( 6.724 6.724 3.016) 9.976 8.616 ( 7.784 7.784 -2.360) 11.258 9.060 ( -1.115 -1.115 5.352) 5.579 17.771 ( -3.201 -3.201 5.265) 6.944 18.360 ( -2.433 -2.433 -9.889) 10.470 ======================= Grid point 243 (107/180) ======================= q-point: (-0.13 -0.12 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( 2.114 2.114 -0.015) 2.990 1.848 ( 1.469 1.469 -2.930) 3.592 2.034 ( 0.252 0.252 -2.139) 2.168 5.019 ( 2.528 2.528 -0.906) 3.688 5.043 ( 3.450 3.450 1.839) 5.214 5.651 ( 0.877 0.877 0.764) 1.457 5.978 ( -6.641 -6.641 -0.486) 9.404 6.802 ( 6.349 6.349 0.500) 8.992 7.017 ( -1.546 -1.546 0.687) 2.292 7.757 ( 5.862 5.862 -3.344) 8.939 7.882 ( 5.868 5.868 2.783) 8.752 8.889 ( 5.833 5.833 -2.307) 8.566 9.091 ( 2.029 2.029 2.857) 4.049 17.639 ( -3.203 -3.203 1.721) 4.846 18.297 ( -0.945 -0.945 -3.286) 3.547 ======================= Grid point 244 (108/180) ======================= q-point: (-0.13 -0.12 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.857 ( 1.177 1.177 0.195) 1.676 1.886 ( 0.471 0.471 -2.820) 2.898 2.029 ( -0.315 -0.315 1.945) 1.995 5.102 ( 1.384 1.384 -0.621) 2.054 5.128 ( 1.008 1.008 0.540) 1.525 5.664 ( -0.745 -0.745 2.525) 2.736 5.798 ( -1.614 -1.614 -2.421) 3.327 6.924 ( -1.924 -1.924 -1.297) 3.014 6.959 ( 1.880 1.880 1.419) 3.014 7.921 ( 2.223 2.223 -2.499) 4.016 8.050 ( 2.349 2.349 3.038) 4.502 9.050 ( 2.158 2.158 -2.480) 3.933 9.164 ( 1.178 1.178 2.011) 2.611 17.545 ( -1.336 -1.336 0.217) 1.901 18.276 ( -0.238 -0.238 -0.370) 0.500 ======================= Grid point 252 (109/180) ======================= q-point: ( 0.13 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( -0.000 9.935 0.000) 9.935 1.251 ( -0.000 17.664 0.000) 17.664 1.752 ( -0.000 7.889 0.000) 7.889 3.725 ( -0.000 13.693 0.000) 13.693 4.042 ( -0.000 13.960 0.000) 13.960 5.074 ( -0.000 23.976 0.000) 23.976 5.103 ( -0.000 5.308 0.000) 5.308 6.205 ( 0.000 -16.044 -0.000) 16.044 6.241 ( -0.000 26.353 0.000) 26.353 6.625 ( -0.000 3.042 0.000) 3.042 7.163 ( 0.000 -9.229 -0.000) 9.229 7.859 ( -0.000 15.019 0.000) 15.019 10.077 ( 0.000 -0.485 -0.000) 0.485 18.273 ( -0.000 1.858 0.000) 1.858 18.312 ( 0.000 -6.343 -0.000) 6.343 ======================= Grid point 253 (110/180) ======================= q-point: ( 0.13 -0.13 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 565 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( 3.076 6.313 0.000) 7.022 1.580 ( -0.428 15.662 0.000) 15.667 1.869 ( 0.003 4.159 0.000) 4.159 4.208 ( 18.690 14.742 0.000) 23.804 4.377 ( 4.402 14.722 0.000) 15.366 5.089 ( -4.177 -0.379 -0.000) 4.195 5.421 ( 2.507 6.927 0.000) 7.366 5.983 ( 11.609 -18.280 0.000) 21.655 6.720 ( -1.803 21.643 0.000) 21.718 6.796 ( -0.421 15.254 0.000) 15.260 7.114 ( 13.110 -9.400 0.000) 16.132 8.110 ( -3.615 14.534 -0.000) 14.977 9.966 ( -7.197 -2.591 -0.000) 7.649 18.175 ( -1.940 -5.526 -0.000) 5.857 18.324 ( -0.789 4.127 0.000) 4.202 ======================= Grid point 254 (111/180) ======================= q-point: ( 0.13 -0.13 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 565 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 3.833 3.576 0.000) 5.242 1.833 ( -2.033 12.478 0.000) 12.643 1.927 ( 0.011 2.000 0.000) 2.000 4.741 ( 4.829 11.784 0.000) 12.735 4.898 ( 9.790 9.456 0.000) 13.611 5.039 ( 13.606 2.095 0.000) 13.767 5.483 ( 3.091 -3.396 0.000) 4.592 5.918 ( 17.024 -17.265 0.000) 24.247 6.978 ( -3.022 9.611 -0.000) 10.075 7.135 ( -1.207 17.261 0.000) 17.303 7.280 ( 21.108 -7.969 0.000) 22.562 8.292 ( -5.716 13.054 -0.000) 14.251 9.734 ( -9.317 -3.458 -0.000) 9.938 18.021 ( -3.560 -4.613 -0.000) 5.827 18.400 ( -2.039 6.355 -0.000) 6.674 ======================= Grid point 255 (112/180) ======================= q-point: ( 0.13 -0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 565 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( 3.561 2.106 0.000) 4.137 1.957 ( 0.493 0.774 0.000) 0.917 1.997 ( -3.287 9.857 -0.000) 10.391 4.881 ( 0.617 -3.937 -0.000) 3.985 4.977 ( 2.323 4.234 0.000) 4.830 5.519 ( 6.039 0.138 0.000) 6.040 5.604 ( 14.378 0.352 0.000) 14.382 6.091 ( 28.035 -2.267 0.000) 28.127 7.015 ( -1.279 -0.176 -0.000) 1.291 7.271 ( -5.836 3.578 -0.000) 6.846 7.661 ( 24.849 -0.990 0.000) 24.868 8.376 ( -6.887 7.509 -0.000) 10.189 9.498 ( -7.471 -3.571 -0.000) 8.281 17.857 ( -4.645 -3.745 -0.000) 5.967 18.485 ( -3.782 7.926 -0.000) 8.782 ======================= Grid point 256 (113/180) ======================= q-point: (-0.87 -0.13 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 565 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( 2.519 1.352 0.000) 2.859 1.979 ( 1.155 -0.207 0.000) 1.174 2.102 ( -4.030 8.290 -0.000) 9.218 4.823 ( 4.883 -7.435 0.000) 8.896 5.024 ( 1.876 -1.923 0.000) 2.686 5.666 ( 4.439 -6.051 0.000) 7.504 5.736 ( 6.863 7.906 0.000) 10.469 6.767 ( 24.005 9.539 0.000) 25.831 6.977 ( 7.566 -6.909 0.000) 10.246 7.083 ( -9.024 -6.365 -0.000) 11.042 8.155 ( 24.041 1.457 0.000) 24.086 8.297 ( -7.674 -1.264 -0.000) 7.777 9.286 ( -5.112 -6.286 -0.000) 8.102 17.704 ( -4.515 -2.296 -0.000) 5.065 18.555 ( -5.716 8.586 -0.000) 10.315 ======================= Grid point 259 (114/180) ======================= q-point: (-0.87 -0.13 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 565 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.881 ( 0.831 0.566 0.000) 1.005 1.993 ( 1.582 -1.180 0.000) 1.974 2.161 ( -5.207 6.874 -0.000) 8.624 4.785 ( 7.906 -9.077 0.000) 12.038 5.016 ( 2.793 -3.147 0.000) 4.207 5.631 ( 1.693 -2.946 0.000) 3.398 6.037 ( 0.851 12.162 0.000) 12.191 6.757 ( -3.246 -10.893 -0.000) 11.367 6.907 ( 4.974 -5.861 0.000) 7.687 7.447 ( 21.577 5.159 0.000) 22.185 8.032 ( -7.186 -9.574 -0.000) 11.971 8.629 ( 19.013 3.000 0.000) 19.249 9.020 ( -3.678 -12.491 -0.000) 13.021 17.607 ( -2.793 0.110 -0.000) 2.796 18.594 ( -7.361 8.367 -0.000) 11.144 ======================= Grid point 273 (115/180) ======================= q-point: (-0.61 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 0.000 -0.116 -0.293) 0.315 1.884 ( 0.000 -0.106 -4.708) 4.709 2.344 ( -0.000 4.706 2.310) 5.242 4.471 ( 0.000 -22.997 2.216) 23.104 4.979 ( 0.000 0.942 -0.807) 1.241 5.073 ( -0.000 16.574 -1.035) 16.606 5.135 ( 0.000 -3.743 -1.930) 4.211 5.272 ( -0.000 0.071 2.509) 2.510 6.692 ( -0.000 3.591 -0.035) 3.591 7.043 ( -0.000 -10.326 5.026) 11.484 7.618 ( 0.000 0.844 -5.998) 6.057 8.735 ( -0.000 -0.522 1.367) 1.463 9.604 ( 0.000 -5.960 1.130) 6.066 17.957 ( 0.000 -2.380 0.441) 2.420 18.815 ( 0.000 10.246 -2.936) 10.658 ======================= Grid point 274 (116/180) ======================= q-point: (-0.61 -0.14 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( 3.045 -1.328 -1.083) 3.494 1.867 ( 0.101 -1.504 -4.738) 4.972 2.407 ( -1.295 3.224 -2.804) 4.464 4.079 ( 9.169 -24.797 4.757) 26.862 4.930 ( -0.411 -4.001 -1.960) 4.474 5.143 ( 7.926 -2.425 -2.278) 8.596 5.277 ( 2.707 -3.530 3.039) 5.387 5.534 ( 11.648 16.608 1.072) 20.314 6.781 ( -0.238 -14.512 4.830) 15.297 6.939 ( 11.350 8.784 -0.101) 14.352 7.465 ( -3.941 -12.006 -5.458) 13.765 8.611 ( -3.602 -7.935 -3.236) 9.295 9.470 ( -3.228 -5.348 7.042) 9.413 17.896 ( -2.023 -1.498 0.401) 2.549 19.020 ( -2.720 12.857 -7.380) 15.072 ======================= Grid point 275 (117/180) ======================= q-point: (-0.61 -0.14 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( 5.183 -1.728 -2.316) 5.933 1.834 ( 0.630 -2.575 -5.110) 5.756 2.431 ( -1.732 2.484 -7.681) 8.257 3.866 ( 15.416 -21.910 7.518) 27.825 4.855 ( 0.709 -3.613 -1.319) 3.911 5.217 ( 7.523 -12.452 3.964) 15.079 5.345 ( 16.119 -1.179 -3.909) 16.628 6.094 ( 14.918 8.276 2.570) 17.252 6.567 ( 4.696 -6.195 2.839) 8.276 7.012 ( -6.894 -18.603 -2.822) 20.039 7.455 ( 18.821 9.162 -0.918) 20.953 8.305 ( -6.505 -12.462 -5.703) 15.171 9.224 ( -7.595 -9.579 10.406) 16.054 17.831 ( -3.575 0.739 -0.057) 3.652 19.195 ( -6.222 13.607 -10.047) 18.023 ======================= Grid point 276 (118/180) ======================= q-point: (-0.61 -0.14 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( 5.341 -1.661 -3.646) 6.677 1.790 ( 1.242 -3.938 -4.677) 6.239 2.441 ( -1.971 2.266 -11.809) 12.185 3.798 ( 17.128 -18.373 9.512) 26.859 4.818 ( 1.777 -2.691 -0.918) 3.353 5.118 ( 14.559 -18.137 4.434) 23.676 5.697 ( 21.707 -3.904 -4.958) 22.605 6.219 ( 3.922 -5.589 4.664) 8.269 6.483 ( -5.751 -15.965 -2.544) 17.159 6.921 ( 17.190 5.249 2.824) 18.194 7.789 ( -2.801 -8.973 -11.586) 14.919 8.139 ( 15.174 4.708 1.533) 15.961 8.807 ( -10.111 -13.036 13.220) 21.142 17.792 ( -4.139 3.112 -0.312) 5.188 19.297 ( -9.833 12.549 -11.280) 19.530 ======================= Grid point 288 (119/180) ======================= q-point: (-0.35 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 0.000 -10.261 -8.246) 13.164 1.487 ( 0.000 -8.302 -10.504) 13.389 2.076 ( 0.000 -5.218 -27.188) 27.684 2.816 ( -0.000 -17.445 20.207) 26.696 3.987 ( -0.000 -39.121 15.201) 41.970 4.329 ( 0.000 -7.185 -13.645) 15.421 5.026 ( 0.000 -13.622 -4.618) 14.384 6.216 ( 0.000 -8.468 -8.677) 12.124 6.360 ( -0.000 11.229 5.119) 12.341 6.454 ( -0.000 1.642 6.846) 7.040 7.408 ( 0.000 8.810 -2.941) 9.288 7.688 ( 0.000 -17.030 -6.268) 18.146 9.310 ( -0.000 -16.826 26.629) 31.500 18.092 ( 0.000 10.555 -3.445) 11.103 19.561 ( 0.000 16.251 -28.575) 32.873 ======================= Grid point 289 (120/180) ======================= q-point: (-0.35 -0.15 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 8.877 -10.582 -11.591) 18.032 1.315 ( 4.307 -11.789 -10.049) 16.078 1.990 ( 1.279 -3.996 -34.666) 34.919 2.722 ( 17.450 -11.608 24.063) 31.910 3.305 ( 10.976 -37.160 18.605) 42.982 4.347 ( 13.457 -4.638 -13.712) 19.764 4.651 ( 1.109 -21.573 -10.708) 24.110 6.173 ( -6.503 7.294 -7.782) 12.492 6.430 ( -4.384 4.903 7.863) 10.251 6.692 ( 9.686 5.487 5.870) 12.585 7.311 ( -2.335 -14.424 -4.875) 15.403 7.708 ( 11.588 4.491 -3.683) 12.962 8.882 ( 0.966 -22.219 29.733) 37.131 18.283 ( -7.267 13.893 -5.458) 16.602 19.833 ( -9.379 18.541 -29.943) 36.446 ======================= Grid point 296 (121/180) ======================= q-point: ( 0.65 -0.15 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.793 ( -0.158 0.854 1.156) 1.447 1.892 ( -0.285 2.606 1.426) 2.985 2.114 ( 0.045 -3.762 1.143) 3.932 4.964 ( -1.885 4.967 -1.190) 5.445 5.051 ( -1.879 1.678 0.160) 2.524 5.682 ( -4.013 0.715 0.513) 4.108 5.864 ( 7.930 1.517 -0.882) 8.122 6.873 ( -5.726 1.501 1.573) 6.125 7.003 ( 0.975 -2.014 -1.573) 2.735 7.391 ( 1.799 22.422 -0.306) 22.496 8.119 ( -4.753 -5.436 0.725) 7.257 8.621 ( 1.170 19.073 0.017) 19.108 9.210 ( -3.517 -4.314 -0.929) 5.643 17.642 ( 0.318 -3.953 -0.981) 4.085 18.396 ( 1.540 -4.303 2.250) 5.094 ======================= Grid point 297 (122/180) ======================= q-point: ( 0.65 -0.15 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( -0.916 0.916 1.867) 2.272 1.919 ( -1.347 1.347 4.211) 4.622 2.068 ( 2.069 -2.069 1.074) 3.117 4.998 ( -4.655 4.655 -2.804) 7.155 5.040 ( -2.499 2.499 1.239) 3.745 5.642 ( -0.885 0.885 -0.020) 1.252 5.981 ( 6.586 -6.586 -0.275) 9.318 6.791 ( -5.433 5.433 -0.637) 7.710 7.001 ( -0.168 0.168 -0.877) 0.909 7.819 ( -5.800 5.800 -3.539) 8.934 7.839 ( -4.783 4.783 5.086) 8.463 8.941 ( -5.904 5.904 2.869) 8.829 9.020 ( -3.003 3.003 -4.490) 6.180 17.604 ( 2.053 -2.053 -1.813) 3.423 18.370 ( 3.427 -3.427 4.048) 6.315 ======================= Grid point 318 (123/180) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( -0.000 6.685 0.000) 6.685 1.585 ( -0.000 16.208 0.000) 16.208 1.869 ( -0.000 4.335 0.000) 4.335 4.015 ( -0.000 15.727 0.000) 15.727 4.332 ( -0.000 15.290 0.000) 15.290 5.142 ( -0.000 0.571 0.000) 0.571 5.396 ( -0.000 7.913 0.000) 7.913 5.858 ( 0.000 -19.222 -0.000) 19.222 6.738 ( -0.000 21.813 0.000) 21.813 6.805 ( -0.000 15.511 0.000) 15.511 6.977 ( 0.000 -9.472 -0.000) 9.472 8.146 ( -0.000 14.269 0.000) 14.269 10.039 ( 0.000 -3.519 -0.000) 3.519 18.194 ( 0.000 -5.563 -0.000) 5.563 18.332 ( -0.000 4.272 0.000) 4.272 ======================= Grid point 319 (124/180) ======================= q-point: ( 0.17 -0.17 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( 2.629 3.854 0.000) 4.666 1.867 ( -1.303 13.441 0.000) 13.504 1.929 ( -0.138 2.014 0.000) 2.019 4.513 ( 17.167 16.121 0.000) 23.550 4.659 ( 3.228 13.512 0.000) 13.893 5.071 ( -5.849 -1.926 -0.000) 6.158 5.436 ( 1.643 -3.730 0.000) 4.076 5.615 ( 13.260 -18.389 0.000) 22.671 6.932 ( 12.632 -7.380 0.000) 14.630 7.029 ( -1.974 9.594 0.000) 9.795 7.167 ( -0.966 19.014 0.000) 19.039 8.381 ( -3.194 12.675 -0.000) 13.071 9.882 ( -5.413 -5.918 -0.000) 8.020 18.076 ( -1.928 -4.569 -0.000) 4.960 18.432 ( -1.150 6.990 0.000) 7.084 ======================= Grid point 320 (125/180) ======================= q-point: ( 0.17 -0.17 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( 3.765 1.970 0.000) 4.249 1.952 ( 0.105 0.612 0.000) 0.621 2.058 ( -2.871 10.454 -0.000) 10.841 4.890 ( -1.540 -7.642 -0.000) 7.795 4.930 ( 2.466 6.691 0.000) 7.131 5.232 ( 22.379 13.162 0.000) 25.962 5.405 ( 5.156 -3.433 0.000) 6.194 5.626 ( 18.354 -10.873 0.000) 21.334 7.059 ( -2.586 -0.962 -0.000) 2.760 7.159 ( 20.239 -4.052 0.000) 20.641 7.420 ( -3.823 10.808 -0.000) 11.464 8.501 ( -5.597 7.809 -0.000) 9.607 9.637 ( -6.464 -6.300 -0.000) 9.026 17.939 ( -3.626 -3.728 -0.000) 5.200 18.553 ( -2.981 9.177 -0.000) 9.649 ======================= Grid point 321 (126/180) ======================= q-point: (-0.83 -0.17 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( 3.818 1.075 0.000) 3.967 1.962 ( 0.651 -0.332 0.000) 0.731 2.177 ( -3.658 8.565 -0.000) 9.314 4.732 ( 4.561 -11.429 0.000) 12.306 4.995 ( 1.079 -1.847 0.000) 2.139 5.546 ( 7.536 -4.219 0.000) 8.637 5.568 ( 9.760 4.360 0.000) 10.689 6.181 ( 31.444 9.172 0.000) 32.754 6.938 ( -0.263 -7.231 -0.000) 7.236 7.258 ( -6.995 -3.995 -0.000) 8.055 7.685 ( 21.947 2.391 0.000) 22.077 8.450 ( -7.639 -0.023 -0.000) 7.639 9.393 ( -5.530 -7.123 -0.000) 9.018 17.794 ( -4.523 -2.642 -0.000) 5.238 18.665 ( -5.313 10.346 -0.000) 11.631 ======================= Grid point 324 (127/180) ======================= q-point: (-0.83 -0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( 2.718 0.537 0.000) 2.771 1.964 ( 1.246 -1.324 0.000) 1.818 2.256 ( -4.376 7.383 -0.000) 8.582 4.623 ( 8.544 -12.602 0.000) 15.226 4.966 ( 2.178 -3.546 0.000) 4.161 5.577 ( 4.031 -3.416 0.000) 5.284 5.914 ( 10.647 9.772 0.000) 14.452 6.792 ( 8.268 -11.633 0.000) 14.272 6.904 ( -10.563 -11.812 -0.000) 15.846 6.970 ( 24.100 10.552 0.000) 26.309 8.199 ( -9.265 -8.352 -0.000) 12.474 8.209 ( 23.165 4.067 0.000) 23.519 9.109 ( -5.274 -11.700 -0.000) 12.834 17.674 ( -3.926 -0.702 -0.000) 3.988 18.743 ( -7.647 10.406 -0.000) 12.914 ======================= Grid point 326 (128/180) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.882 ( 0.616 -0.616 0.000) 0.871 1.962 ( 1.892 -1.892 0.000) 2.675 2.287 ( -5.861 5.861 -0.000) 8.288 4.581 ( 11.330 -11.330 0.000) 16.023 4.952 ( 3.174 -3.174 0.000) 4.489 5.582 ( 2.632 -2.632 0.000) 3.722 6.256 ( -6.738 6.738 -0.000) 9.530 6.538 ( 8.286 -8.286 0.000) 11.718 6.743 ( 10.019 -10.019 0.000) 14.169 7.467 ( 7.800 -7.800 0.000) 11.030 7.886 ( 0.754 -0.754 0.000) 1.067 8.691 ( 5.586 -5.586 0.000) 7.900 8.733 ( 7.437 -7.437 0.000) 10.517 17.627 ( -1.859 1.859 -0.000) 2.629 18.770 ( -9.454 9.454 -0.000) 13.369 ======================= Grid point 340 (129/180) ======================= q-point: (-0.58 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( 0.000 -1.584 -1.022) 1.885 1.867 ( 0.000 -1.620 -4.507) 4.790 2.420 ( 0.000 3.091 -2.935) 4.262 3.981 ( 0.000 -26.047 4.341) 26.406 4.935 ( 0.000 -4.797 -3.649) 6.027 5.064 ( 0.000 -2.838 -0.447) 2.873 5.252 ( -0.000 -3.467 3.817) 5.156 5.418 ( -0.000 17.524 0.798) 17.542 6.784 ( -0.000 -15.012 4.996) 15.821 6.822 ( -0.000 9.143 -0.320) 9.149 7.506 ( 0.000 -12.247 -5.809) 13.555 8.647 ( 0.000 -7.922 -3.371) 8.609 9.503 ( -0.000 -4.820 7.476) 8.896 17.917 ( 0.000 -1.472 0.289) 1.501 19.047 ( 0.000 13.170 -7.540) 15.176 ======================= Grid point 341 (130/180) ======================= q-point: (-0.58 -0.17 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( 3.633 -2.540 -2.274) 4.982 1.825 ( 0.276 -2.780 -4.859) 5.605 2.457 ( -0.946 1.922 -7.728) 8.019 3.587 ( 11.654 -25.131 7.065) 28.589 4.832 ( 1.533 -6.160 -4.001) 7.503 5.063 ( 8.092 -11.157 0.872) 13.811 5.153 ( 3.072 -4.396 2.573) 5.948 5.844 ( 9.546 14.577 2.371) 17.585 6.517 ( 1.101 -10.804 4.054) 11.592 7.111 ( -0.757 -10.931 -2.734) 11.293 7.157 ( 8.475 0.723 -2.270) 8.804 8.407 ( -3.678 -12.578 -6.670) 14.704 9.344 ( -4.377 -8.001 12.001) 15.073 17.890 ( -2.189 1.126 -0.577) 2.528 19.291 ( -3.401 14.671 -10.686) 18.465 ======================= Grid point 342 (131/180) ======================= q-point: (-0.58 -0.17 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( 6.124 -2.560 -4.041) 7.771 1.769 ( 0.875 -4.176 -5.081) 6.635 2.470 ( -1.054 1.584 -12.280) 12.427 3.443 ( 18.744 -21.063 10.298) 30.017 4.723 ( 8.676 -16.875 -1.898) 19.069 4.901 ( 6.593 -12.459 5.134) 15.002 5.313 ( 15.592 -2.648 -4.603) 16.471 6.161 ( 2.818 0.309 4.706) 5.494 6.570 ( 3.576 -6.055 -1.247) 7.141 6.617 ( 5.945 -9.219 0.355) 10.975 7.646 ( 15.287 8.709 -3.136) 17.871 8.045 ( -3.753 -12.868 -5.624) 14.536 9.000 ( -8.963 -13.259 14.285) 21.452 17.879 ( -4.394 4.278 -1.256) 6.260 19.471 ( -7.709 14.357 -12.433) 20.497 ======================= Grid point 343 (132/180) ======================= q-point: (-0.58 -0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( 4.559 -4.559 -6.573) 9.207 1.708 ( 3.114 -3.114 -3.295) 5.501 2.476 ( -1.332 1.332 -14.702) 14.823 3.434 ( 18.915 -18.915 11.978) 29.309 4.606 ( 22.440 -22.440 0.971) 31.750 4.859 ( 3.349 -3.349 3.324) 5.786 5.507 ( 15.381 -15.381 -6.526) 22.711 6.163 ( 0.707 -0.707 5.030) 5.129 6.263 ( 5.199 -5.199 -2.575) 7.790 6.928 ( 5.901 -5.901 4.570) 9.515 7.650 ( 2.905 -2.905 -13.094) 13.723 8.168 ( 6.035 -6.035 -2.558) 8.910 8.633 ( 1.522 -1.522 19.561) 19.679 17.879 ( -5.602 5.602 -1.489) 8.062 19.538 ( -11.862 11.862 -12.960) 21.198 ======================= Grid point 355 (133/180) ======================= q-point: (-0.32 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 0.000 -12.688 -11.609) 17.198 1.271 ( 0.000 -14.542 -10.995) 18.230 1.978 ( 0.000 -4.438 -36.018) 36.290 2.526 ( -0.000 -11.937 24.101) 26.895 3.207 ( -0.000 -38.687 20.710) 43.881 4.210 ( 0.000 -4.968 -14.839) 15.649 4.641 ( 0.000 -22.447 -11.025) 25.009 6.251 ( 0.000 10.021 -6.956) 12.199 6.519 ( -0.000 5.169 6.859) 8.589 6.545 ( -0.000 7.677 5.755) 9.595 7.349 ( 0.000 -17.324 -4.081) 17.798 7.558 ( 0.000 6.298 -3.501) 7.206 8.878 ( -0.000 -27.660 29.471) 40.418 18.361 ( 0.000 16.171 -5.830) 17.189 19.935 ( 0.000 22.588 -29.412) 37.085 ======================= Grid point 356 (134/180) ======================= q-point: (-0.32 -0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 10.264 -10.264 -14.238) 20.333 1.050 ( 13.501 -13.501 -11.481) 22.279 1.931 ( 1.933 -1.933 -40.412) 40.504 2.521 ( 10.893 -10.893 26.468) 30.624 2.701 ( 19.893 -19.893 23.362) 36.568 4.269 ( 7.968 -7.968 -15.628) 19.267 4.292 ( 8.499 -8.499 -13.248) 17.887 6.373 ( -10.544 10.544 -2.438) 15.110 6.561 ( -9.108 9.108 3.534) 13.356 6.736 ( 1.962 -1.962 6.492) 7.060 7.078 ( 7.581 -7.581 -3.024) 11.139 7.738 ( 2.693 -2.693 -4.114) 5.607 8.435 ( 20.143 -20.143 26.980) 39.235 18.547 ( -11.196 11.196 -5.875) 16.889 20.222 ( -19.351 19.351 -24.125) 36.482 ======================= Grid point 363 (135/180) ======================= q-point: ( 0.68 -0.18 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.818 ( -0.464 1.671 0.513) 1.808 1.933 ( -0.263 1.568 2.305) 2.800 2.040 ( 0.692 -3.594 -0.300) 3.672 5.056 ( -1.327 4.110 -0.709) 4.377 5.086 ( -1.625 1.849 0.284) 2.478 5.669 ( -1.672 -1.591 0.143) 2.312 5.856 ( 4.775 -1.750 -0.313) 5.096 6.895 ( -4.683 1.342 -0.966) 4.966 6.977 ( 2.542 -1.038 0.465) 2.785 7.775 ( 1.336 15.609 0.056) 15.666 8.028 ( -5.197 -3.523 0.382) 6.290 8.938 ( 0.835 12.751 0.197) 12.779 9.143 ( -4.024 -2.535 -0.694) 4.806 17.577 ( 0.710 -2.661 -0.649) 2.830 18.324 ( 1.223 -2.945 1.380) 3.474 ======================= Grid point 385 (136/180) ======================= q-point: ( 0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.513 ( -0.000 3.993 0.000) 3.993 1.880 ( -0.000 13.763 0.000) 13.763 1.930 ( -0.000 1.994 0.000) 1.994 4.336 ( -0.000 16.754 0.000) 16.754 4.625 ( -0.000 14.139 0.000) 14.139 5.158 ( -0.000 1.366 0.000) 1.366 5.419 ( 0.000 -3.746 -0.000) 3.746 5.455 ( 0.000 -21.652 -0.000) 21.652 6.804 ( 0.000 -7.788 -0.000) 7.788 7.049 ( -0.000 9.572 0.000) 9.572 7.177 ( -0.000 20.238 0.000) 20.238 8.413 ( -0.000 12.545 0.000) 12.545 9.937 ( 0.000 -6.828 -0.000) 6.828 18.095 ( 0.000 -4.550 -0.000) 4.550 18.444 ( -0.000 7.205 0.000) 7.205 ======================= Grid point 386 (137/180) ======================= q-point: ( 0.20 -0.20 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 565 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( 2.536 1.889 0.000) 3.162 1.951 ( -0.019 0.393 0.000) 0.393 2.104 ( -1.716 10.748 0.000) 10.884 4.808 ( 15.049 8.378 0.000) 17.224 4.885 ( 1.895 8.898 0.000) 9.097 4.967 ( -3.010 -5.680 -0.000) 6.428 5.328 ( 2.561 -6.176 0.000) 6.685 5.339 ( 11.619 -7.314 0.000) 13.730 6.819 ( 12.750 -3.372 0.000) 13.188 7.103 ( -1.682 -1.704 -0.000) 2.394 7.496 ( -2.956 13.031 0.000) 13.362 8.588 ( -3.123 7.968 -0.000) 8.558 9.740 ( -3.758 -8.328 -0.000) 9.137 17.995 ( -1.989 -3.650 -0.000) 4.156 18.599 ( -1.637 9.971 0.000) 10.105 ======================= Grid point 387 (138/180) ======================= q-point: (-0.80 -0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 565 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( 4.024 0.699 0.000) 4.085 1.952 ( 0.376 -0.591 0.000) 0.700 2.243 ( -2.926 8.388 -0.000) 8.884 4.637 ( 5.345 -17.553 0.000) 18.349 4.983 ( 0.176 -0.943 -0.000) 0.959 5.375 ( 9.303 0.231 0.000) 9.306 5.387 ( 8.261 -0.085 0.000) 8.261 5.608 ( 25.325 10.649 0.000) 27.473 6.957 ( -1.324 -8.942 -0.000) 9.039 7.133 ( 18.129 1.489 0.000) 18.190 7.531 ( -5.146 0.207 -0.000) 5.150 8.587 ( -6.077 0.854 -0.000) 6.136 9.495 ( -4.700 -8.037 -0.000) 9.311 17.876 ( -3.666 -2.723 -0.000) 4.566 18.758 ( -4.088 11.739 -0.000) 12.430 ======================= Grid point 390 (139/180) ======================= q-point: (-0.80 -0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 565 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( 4.214 0.215 0.000) 4.219 1.944 ( 0.848 -1.465 0.000) 1.693 2.332 ( -3.374 7.178 -0.000) 7.931 4.446 ( 9.673 -17.049 0.000) 19.602 4.935 ( 0.926 -3.600 0.000) 3.717 5.472 ( 6.435 -3.750 0.000) 7.448 5.662 ( 14.232 4.644 0.000) 14.970 6.365 ( 27.722 7.185 0.000) 28.638 6.767 ( 2.955 -8.112 0.000) 8.633 7.122 ( -10.526 -10.184 -0.000) 14.647 7.749 ( 22.764 4.601 0.000) 23.225 8.379 ( -8.856 -6.924 -0.000) 11.242 9.219 ( -5.706 -10.586 -0.000) 12.026 17.756 ( -4.283 -1.143 -0.000) 4.433 18.887 ( -6.953 12.228 -0.000) 14.067 ======================= Grid point 392 (140/180) ======================= q-point: (-0.80 -0.20 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 565 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.850 ( 2.811 -0.260 0.000) 2.823 1.927 ( 1.474 -2.482 0.000) 2.886 2.388 ( -4.380 6.031 -0.000) 7.454 4.347 ( 12.548 -15.170 0.000) 19.687 4.898 ( 2.189 -3.147 0.000) 3.834 5.506 ( 5.563 -4.739 0.000) 7.307 6.100 ( 16.907 8.405 0.000) 18.881 6.539 ( 10.326 -13.396 0.000) 16.914 6.627 ( -11.567 -15.897 -0.000) 19.660 7.151 ( 20.653 6.678 0.000) 21.706 8.001 ( -9.409 -10.364 -0.000) 13.998 8.317 ( 21.760 6.907 0.000) 22.830 8.832 ( -6.933 -16.363 -0.000) 17.771 17.678 ( -3.339 1.173 -0.000) 3.539 18.959 ( -9.599 11.465 -0.000) 14.953 ======================= Grid point 408 (141/180) ======================= q-point: (-0.54 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 0.000 -2.939 -2.221) 3.684 1.823 ( 0.000 -2.832 -4.724) 5.508 2.467 ( 0.000 1.712 -7.802) 7.987 3.464 ( 0.000 -26.457 6.738) 27.301 4.812 ( 0.000 -7.235 -5.562) 9.126 4.980 ( 0.000 -11.199 0.712) 11.222 5.132 ( -0.000 -4.697 4.948) 6.822 5.747 ( -0.000 15.880 2.177) 16.028 6.508 ( -0.000 -11.697 4.305) 12.465 7.029 ( -0.000 11.404 -0.863) 11.437 7.160 ( 0.000 -22.036 -4.632) 22.518 8.444 ( 0.000 -12.537 -6.944) 14.332 9.388 ( -0.000 -7.441 12.588) 14.623 17.912 ( 0.000 1.326 -0.776) 1.537 19.325 ( 0.000 15.062 -10.903) 18.594 ======================= Grid point 409 (142/180) ======================= q-point: (-0.54 -0.21 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( 4.519 -3.722 -4.317) 7.274 1.756 ( 0.367 -4.367 -5.270) 6.854 2.485 ( -0.496 0.995 -12.183) 12.234 3.103 ( 14.222 -23.949 10.132) 29.639 4.572 ( 5.133 -28.033 1.672) 28.549 4.761 ( 7.942 -9.124 -2.473) 12.346 5.142 ( 2.631 0.293 -0.049) 2.648 6.088 ( 4.347 9.657 3.752) 11.235 6.398 ( 5.401 -0.915 3.659) 6.587 6.668 ( -2.706 -23.282 -3.936) 23.766 7.368 ( 11.153 11.205 -1.368) 15.868 8.127 ( -3.406 -15.731 -7.705) 17.845 9.142 ( -5.154 -12.879 15.567) 20.851 17.953 ( -2.900 5.654 -1.980) 6.656 19.590 ( -4.299 15.786 -13.097) 20.957 ======================= Grid point 410 (143/180) ======================= q-point: (-0.54 -0.21 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( 7.265 -3.488 -6.896) 10.607 1.669 ( 1.435 -5.950 -5.048) 7.934 2.494 ( -0.486 0.828 -15.844) 15.873 3.046 ( 20.645 -19.312 13.842) 31.477 4.162 ( 20.003 -34.109 3.759) 39.720 4.802 ( 5.292 -2.380 -0.753) 5.851 5.197 ( 12.405 -10.426 -5.869) 17.235 6.169 ( -1.075 0.691 5.185) 5.340 6.248 ( -2.241 -11.059 -3.000) 11.676 6.720 ( 13.316 4.877 3.808) 14.684 7.656 ( -1.081 -9.419 -10.651) 14.259 7.934 ( 13.601 3.179 -0.213) 13.969 8.717 ( -6.902 -14.880 17.897) 24.276 18.003 ( -6.620 8.300 -2.636) 10.939 19.752 ( -9.708 14.171 -13.935) 22.119 ======================= Grid point 423 (144/180) ======================= q-point: (-0.28 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 0.000 -10.900 -15.001) 18.543 0.902 ( 0.000 -22.148 -13.515) 25.945 1.913 ( 0.000 -2.018 -41.880) 41.928 2.351 ( -0.000 -5.865 26.308) 26.954 2.555 ( -0.000 -25.343 25.811) 36.173 4.136 ( 0.000 -2.519 -15.525) 15.728 4.259 ( 0.000 -14.602 -14.673) 20.701 6.506 ( -0.000 12.562 1.841) 12.696 6.659 ( -0.000 3.898 6.109) 7.247 6.709 ( -0.000 16.893 1.364) 16.948 7.022 ( 0.000 -15.564 -1.117) 15.604 7.652 ( 0.000 3.270 -3.833) 5.038 8.230 ( -0.000 -36.918 20.070) 42.020 18.664 ( 0.000 12.678 -5.637) 13.875 20.449 ( 0.000 27.603 -15.961) 31.885 ======================= Grid point 431 (145/180) ======================= q-point: ( 0.72 -0.22 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( -1.409 1.409 -0.174) 2.001 1.953 ( -0.436 0.436 4.014) 4.061 1.981 ( 1.996 -1.996 -2.948) 4.082 5.114 ( -1.414 1.414 -0.882) 2.186 5.116 ( -1.164 1.164 0.800) 1.830 5.638 ( 1.078 -1.078 -0.020) 1.525 5.822 ( 1.174 -1.174 -0.060) 1.661 6.925 ( -1.611 1.611 -2.016) 3.042 6.955 ( 1.294 -1.294 1.802) 2.568 7.983 ( -2.238 2.238 -3.793) 4.940 7.984 ( -2.082 2.082 3.934) 4.914 9.105 ( -2.225 2.225 3.042) 4.376 9.113 ( -1.384 1.384 -3.196) 3.748 17.541 ( 0.938 -0.938 -0.227) 1.345 18.284 ( 1.047 -1.047 0.465) 1.552 ======================= Grid point 453 (146/180) ======================= q-point: ( 0.23 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( -0.000 1.867 0.000) 1.867 1.952 ( -0.000 0.292 0.000) 0.292 2.122 ( -0.000 10.846 0.000) 10.846 4.645 ( -0.000 12.036 0.000) 12.036 4.865 ( -0.000 9.661 0.000) 9.661 5.034 ( 0.000 -18.583 -0.000) 18.583 5.195 ( -0.000 2.236 0.000) 2.236 5.304 ( 0.000 -7.054 -0.000) 7.054 6.690 ( 0.000 -3.250 -0.000) 3.250 7.120 ( 0.000 -1.967 -0.000) 1.967 7.526 ( -0.000 13.926 0.000) 13.926 8.619 ( -0.000 8.019 0.000) 8.019 9.778 ( 0.000 -9.078 -0.000) 9.078 18.015 ( 0.000 -3.611 -0.000) 3.611 18.615 ( -0.000 10.244 0.000) 10.244 ======================= Grid point 454 (147/180) ======================= q-point: (-0.77 -0.23 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( 2.705 0.347 0.000) 2.727 1.946 ( 0.187 -0.851 -0.000) 0.871 2.289 ( -1.720 8.159 0.000) 8.339 4.520 ( 6.017 -23.210 0.000) 23.977 4.984 ( -0.167 1.022 0.000) 1.036 5.193 ( 11.002 15.700 0.000) 19.171 5.225 ( 5.532 -3.871 0.000) 6.752 5.290 ( 6.461 0.226 0.000) 6.465 6.816 ( 12.153 3.220 0.000) 12.572 6.981 ( -0.996 -10.148 -0.000) 10.197 7.638 ( -4.279 0.816 -0.000) 4.356 8.681 ( -3.354 1.366 -0.000) 3.622 9.569 ( -2.703 -8.761 -0.000) 9.168 17.933 ( -2.056 -2.674 -0.000) 3.373 18.821 ( -2.221 12.641 0.000) 12.835 ======================= Grid point 457 (148/180) ======================= q-point: (-0.77 -0.23 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( 4.513 -0.294 0.000) 4.522 1.930 ( 0.626 -1.654 0.000) 1.769 2.389 ( -2.442 6.567 -0.000) 7.006 4.240 ( 11.131 -22.049 0.000) 24.699 4.931 ( -0.505 -3.385 -0.000) 3.422 5.342 ( 6.332 -4.271 0.000) 7.637 5.386 ( 13.205 0.298 0.000) 13.209 5.862 ( 22.291 13.025 0.000) 25.818 6.736 ( 0.606 -12.451 -0.000) 12.466 7.200 ( 9.696 3.324 0.000) 10.250 7.440 ( 1.303 -7.577 -0.000) 7.689 8.536 ( -6.867 -5.896 -0.000) 9.051 9.325 ( -4.850 -9.425 -0.000) 10.600 17.836 ( -3.677 -1.225 -0.000) 3.876 19.009 ( -5.303 13.711 -0.000) 14.701 ======================= Grid point 459 (149/180) ======================= q-point: (-0.77 -0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( 4.647 -0.472 0.000) 4.671 1.904 ( 0.974 -2.676 0.000) 2.848 2.459 ( -2.837 5.727 -0.000) 6.391 4.086 ( 14.148 -19.194 0.000) 23.845 4.870 ( 0.658 -2.788 0.000) 2.864 5.359 ( 9.096 -9.129 0.000) 12.887 5.736 ( 19.129 2.649 0.000) 19.312 6.335 ( 11.332 -8.898 0.000) 14.408 6.759 ( 17.078 6.662 0.000) 18.331 6.854 ( -10.829 -16.778 -0.000) 19.970 7.878 ( 22.358 8.548 0.000) 23.936 8.194 ( -9.641 -11.406 -0.000) 14.934 8.977 ( -7.566 -14.062 -0.000) 15.968 17.753 ( -4.156 0.973 -0.000) 4.268 19.140 ( -8.667 13.331 -0.000) 15.901 ======================= Grid point 461 (150/180) ======================= q-point: ( 0.23 0.77 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.833 ( 1.859 -1.859 0.000) 2.629 1.871 ( 2.735 -2.735 0.000) 3.867 2.490 ( -4.294 4.294 -0.000) 6.072 4.037 ( 16.348 -16.348 0.000) 23.120 4.849 ( 1.751 -1.751 0.000) 2.477 5.355 ( 11.248 -11.248 0.000) 15.907 6.123 ( 12.718 -12.718 0.000) 17.986 6.305 ( 9.595 -9.595 0.000) 13.570 6.404 ( -0.106 0.106 -0.000) 0.149 7.156 ( 7.717 -7.717 0.000) 10.914 7.878 ( 0.313 -0.313 0.000) 0.442 8.447 ( 6.967 -6.967 0.000) 9.853 8.506 ( 3.485 -3.485 0.000) 4.928 17.721 ( -3.129 3.129 -0.000) 4.425 19.186 ( -11.552 11.552 -0.000) 16.338 ======================= Grid point 477 (151/180) ======================= q-point: (-0.51 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 0.000 -4.347 -4.412) 6.193 1.753 ( 0.000 -4.395 -5.276) 6.867 2.490 ( 0.000 0.758 -12.209) 12.233 2.952 ( -0.000 -25.471 9.993) 27.361 4.527 ( 0.000 -32.280 4.602) 32.606 4.667 ( 0.000 -7.331 -6.856) 10.037 5.129 ( -0.000 1.168 1.796) 2.142 6.036 ( -0.000 13.514 3.087) 13.862 6.352 ( -0.000 -4.389 4.318) 6.157 6.695 ( 0.000 -23.414 -4.025) 23.758 7.253 ( -0.000 11.124 -1.422) 11.215 8.162 ( 0.000 -16.077 -8.004) 17.959 9.193 ( -0.000 -12.713 16.099) 20.513 17.983 ( 0.000 6.279 -2.249) 6.670 19.633 ( 0.000 16.347 -13.305) 21.078 ======================= Grid point 478 (152/180) ======================= q-point: (-0.51 -0.24 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( 5.933 -5.057 -7.821) 11.043 1.649 ( 0.600 -6.778 -6.085) 9.128 2.498 ( -0.007 0.336 -15.533) 15.537 2.660 ( 16.742 -20.843 14.360) 30.346 3.871 ( 9.432 -40.486 5.405) 41.920 4.633 ( 9.213 -5.297 -6.204) 12.305 5.084 ( 1.048 -8.247 -2.210) 8.602 6.205 ( -2.670 2.549 4.461) 5.791 6.307 ( -2.926 -9.862 -2.650) 10.623 6.471 ( 10.903 6.463 3.815) 13.236 7.564 ( 9.308 7.427 -3.117) 12.309 7.805 ( -0.201 -15.776 -5.683) 16.770 8.837 ( -4.668 -18.049 17.374) 25.484 18.119 ( -4.667 11.231 -3.408) 12.631 19.906 ( -5.663 16.309 -14.192) 22.348 ======================= Grid point 479 (153/180) ======================= q-point: (-0.51 -0.24 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( 6.647 -6.647 -11.066) 14.520 1.552 ( 5.010 -5.010 -5.073) 8.714 2.502 ( 0.048 -0.048 -17.301) 17.301 2.677 ( 18.886 -18.886 17.669) 32.025 3.503 ( 30.526 -30.526 5.086) 43.469 4.747 ( 5.074 -5.074 -2.611) 7.636 4.927 ( 13.475 -13.475 -8.020) 20.675 6.157 ( -1.823 1.823 -1.408) 2.938 6.221 ( -3.235 3.235 4.964) 6.750 6.737 ( 3.793 -3.793 4.710) 7.139 7.474 ( 6.479 -6.479 -9.157) 12.954 7.955 ( 4.796 -4.796 -2.638) 7.277 8.481 ( 6.848 -6.848 19.979) 22.202 18.192 ( -10.456 10.456 -3.717) 15.247 20.017 ( -12.469 12.469 -14.037) 22.538 ======================= Grid point 492 (154/180) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( 0.000 -0.000 -17.275) 17.275 0.595 ( 0.000 -0.000 -17.275) 17.275 1.896 ( 0.000 -0.000 -43.029) 43.029 2.294 ( -0.000 0.000 26.941) 26.941 2.294 ( -0.000 0.000 26.941) 26.941 4.111 ( 0.000 -0.000 -15.748) 15.748 4.111 ( 0.000 -0.000 -15.748) 15.748 6.697 ( -0.000 0.000 6.222) 6.222 6.697 ( -0.000 0.000 6.222) 6.222 6.778 ( -0.000 0.000 0.494) 0.494 7.051 ( -0.000 0.000 12.691) 12.691 7.684 ( 0.000 -0.000 -3.943) 3.943 7.684 ( 0.000 -0.000 -3.943) 3.943 18.796 ( 0.000 -0.000 -5.438) 5.438 20.785 ( -0.000 0.000 2.086) 2.086 ======================= Grid point 522 (155/180) ======================= q-point: (-0.73 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( -0.000 0.193 0.000) 0.193 1.945 ( 0.000 -0.959 -0.000) 0.959 2.307 ( -0.000 8.081 0.000) 8.081 4.450 ( 0.000 -24.209 -0.000) 24.209 4.986 ( -0.000 2.517 0.000) 2.517 5.083 ( -0.000 15.795 0.000) 15.795 5.170 ( 0.000 -6.099 -0.000) 6.099 5.232 ( -0.000 0.983 0.000) 0.983 6.693 ( -0.000 3.650 0.000) 3.650 6.991 ( 0.000 -10.558 -0.000) 10.558 7.681 ( -0.000 1.225 0.000) 1.225 8.714 ( -0.000 1.534 0.000) 1.534 9.596 ( 0.000 -9.037 -0.000) 9.037 17.954 ( 0.000 -2.638 -0.000) 2.638 18.843 ( -0.000 12.955 0.000) 12.955 ======================= Grid point 525 (156/180) ======================= q-point: (-0.73 -0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 565 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( 3.093 -0.856 0.000) 3.210 1.920 ( 0.355 -1.815 -0.000) 1.850 2.427 ( -1.437 6.016 -0.000) 6.186 4.034 ( 8.861 -25.835 0.000) 27.312 4.951 ( -1.331 -3.293 -0.000) 3.552 5.169 ( 8.366 -2.324 0.000) 8.683 5.241 ( 3.641 -4.674 0.000) 5.924 5.524 ( 11.723 15.938 0.000) 19.786 6.733 ( -0.084 -14.163 -0.000) 14.163 6.940 ( 11.166 8.946 0.000) 14.308 7.519 ( -4.305 -12.656 -0.000) 13.368 8.641 ( -3.744 -5.285 -0.000) 6.477 9.401 ( -2.790 -8.534 -0.000) 8.978 17.894 ( -2.135 -1.119 -0.000) 2.410 19.090 ( -2.874 14.697 0.000) 14.976 ======================= Grid point 527 (157/180) ======================= q-point: (-0.73 -0.27 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 565 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( 5.149 -1.037 0.000) 5.252 1.887 ( 0.739 -2.736 0.000) 2.834 2.502 ( -1.695 5.031 -0.000) 5.309 3.794 ( 15.328 -23.169 0.000) 27.780 4.871 ( -0.517 -2.610 -0.000) 2.660 5.176 ( 8.713 -14.026 0.000) 16.512 5.382 ( 16.179 -0.663 0.000) 16.192 6.070 ( 14.778 6.753 0.000) 16.248 6.539 ( 5.863 -5.201 0.000) 7.838 7.038 ( -7.759 -18.559 -0.000) 20.116 7.465 ( 18.993 9.339 0.000) 21.165 8.365 ( -7.480 -11.273 -0.000) 13.529 9.118 ( -6.460 -11.921 -0.000) 13.559 17.834 ( -3.893 1.273 -0.000) 4.096 19.291 ( -6.623 14.925 -0.000) 16.329 ======================= Grid point 529 (158/180) ======================= q-point: (-0.73 -0.27 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 565 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.761 ( 5.040 -0.906 0.000) 5.121 1.838 ( 1.057 -4.064 0.000) 4.199 2.556 ( -2.411 4.121 -0.000) 4.774 3.704 ( 17.759 -19.680 0.000) 26.508 4.831 ( 0.204 -1.172 -0.000) 1.189 5.072 ( 16.493 -20.217 0.000) 26.091 5.744 ( 21.414 -2.883 0.000) 21.607 6.175 ( 4.096 -5.744 0.000) 7.055 6.506 ( -6.561 -16.792 -0.000) 18.028 6.890 ( 16.916 4.587 0.000) 17.527 7.964 ( -7.125 -10.958 -0.000) 13.070 8.070 ( 20.687 10.333 0.000) 23.124 8.672 ( -9.760 -16.654 -0.000) 19.303 17.798 ( -4.623 3.660 -0.000) 5.896 19.404 ( -10.490 13.488 -0.000) 17.087 ======================= Grid point 547 (159/180) ======================= q-point: (-0.48 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( 0.000 -6.194 -8.358) 10.403 1.644 ( 0.000 -6.997 -6.395) 9.479 2.478 ( -0.000 -22.345 14.741) 26.769 2.498 ( 0.000 0.086 -15.482) 15.482 3.782 ( 0.000 -42.327 6.153) 42.772 4.533 ( 0.000 -6.136 -7.747) 9.883 5.082 ( 0.000 -8.208 -1.398) 8.327 6.273 ( -0.000 10.622 3.659) 11.234 6.295 ( 0.000 -4.098 0.776) 4.171 6.364 ( 0.000 -5.323 1.313) 5.482 7.455 ( -0.000 9.322 -1.866) 9.507 7.817 ( 0.000 -18.932 -6.852) 20.134 8.885 ( -0.000 -18.755 17.466) 25.628 18.167 ( 0.000 12.545 -3.662) 13.069 19.963 ( 0.000 17.240 -14.157) 22.308 ======================= Grid point 548 (160/180) ======================= q-point: (-0.48 -0.28 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( 8.158 -6.618 -12.971) 16.692 1.486 ( 1.991 -9.793 -8.010) 12.807 2.300 ( 17.949 -15.542 19.910) 30.986 2.492 ( 0.834 -1.722 -14.972) 15.094 3.059 ( 13.712 -39.754 5.060) 42.355 4.546 ( 10.986 -3.608 -7.280) 13.665 4.810 ( 1.359 -17.619 -5.901) 18.631 6.233 ( -4.788 4.144 0.409) 6.346 6.314 ( -5.825 5.982 4.183) 9.338 6.592 ( 9.403 4.848 4.229) 11.393 7.418 ( 0.106 -16.539 -5.965) 17.582 7.757 ( 11.973 5.320 -1.289) 13.165 8.449 ( -1.209 -20.815 16.130) 26.361 18.380 ( -7.694 14.617 -4.159) 17.034 20.222 ( -7.908 15.613 -12.610) 21.571 ======================= Grid point 592 (161/180) ======================= q-point: (-0.70 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( 0.000 -1.124 -0.000) 1.124 1.916 ( 0.000 -1.876 -0.000) 1.876 2.442 ( -0.000 5.831 0.000) 5.831 3.939 ( 0.000 -27.103 -0.000) 27.103 4.970 ( 0.000 -3.619 -0.000) 3.619 5.080 ( 0.000 -2.829 -0.000) 2.829 5.205 ( 0.000 -4.812 -0.000) 4.812 5.409 ( -0.000 16.659 0.000) 16.659 6.734 ( 0.000 -14.659 -0.000) 14.659 6.825 ( -0.000 9.370 0.000) 9.370 7.563 ( 0.000 -12.964 -0.000) 12.964 8.679 ( 0.000 -5.082 -0.000) 5.082 9.429 ( 0.000 -8.198 -0.000) 8.198 17.916 ( 0.000 -1.049 -0.000) 1.049 19.119 ( -0.000 15.046 0.000) 15.046 ======================= Grid point 594 (162/180) ======================= q-point: (-0.70 -0.30 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( 3.659 -1.745 0.000) 4.054 1.875 ( 0.415 -2.755 -0.000) 2.787 2.528 ( -0.989 4.333 0.000) 4.444 3.519 ( 11.392 -26.446 0.000) 28.796 4.877 ( 0.286 -4.227 -0.000) 4.237 5.041 ( 4.731 -16.942 0.000) 17.590 5.136 ( 8.120 -0.684 0.000) 8.149 5.820 ( 9.471 13.901 0.000) 16.820 6.478 ( 1.369 -10.457 -0.000) 10.547 7.130 ( 3.742 0.277 0.000) 3.752 7.186 ( 3.531 -10.672 0.000) 11.241 8.479 ( -4.068 -11.054 -0.000) 11.779 9.220 ( -3.719 -10.435 -0.000) 11.078 17.898 ( -2.383 1.768 -0.000) 2.967 19.393 ( -3.606 16.037 0.000) 16.438 ======================= Grid point 596 (163/180) ======================= q-point: (-0.70 -0.30 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( 5.863 -1.468 0.000) 6.044 1.821 ( 0.736 -4.087 -0.000) 4.152 2.587 ( -0.927 3.630 -0.000) 3.747 3.342 ( 18.806 -22.750 0.000) 29.516 4.763 ( 13.839 -27.733 0.000) 30.994 4.830 ( 0.454 -1.558 0.000) 1.623 5.357 ( 16.653 -2.266 0.000) 16.806 6.116 ( 2.642 -0.177 0.000) 2.648 6.568 ( 14.554 5.957 0.000) 15.726 6.623 ( -5.129 -21.683 -0.000) 22.281 7.681 ( 18.299 11.575 0.000) 21.653 8.107 ( -6.814 -14.547 -0.000) 16.064 8.852 ( -8.133 -15.200 -0.000) 17.239 17.894 ( -4.830 4.946 -0.000) 6.913 19.589 ( -8.128 15.282 -0.000) 17.309 ======================= Grid point 598 (164/180) ======================= q-point: ( 0.30 0.70 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( 2.929 -2.929 0.000) 4.143 1.746 ( 3.665 -3.665 0.000) 5.183 2.618 ( -2.252 2.252 -0.000) 3.185 3.314 ( 20.196 -20.196 0.000) 28.562 4.605 ( 25.760 -25.760 0.000) 36.430 4.821 ( 0.051 -0.051 0.000) 0.072 5.570 ( 14.928 -14.928 0.000) 21.112 6.114 ( 0.980 -0.980 0.000) 1.386 6.283 ( 4.881 -4.881 0.000) 6.903 6.883 ( 6.025 -6.025 0.000) 8.521 7.815 ( 3.393 -3.393 0.000) 4.799 8.193 ( 5.978 -5.978 0.000) 8.455 8.407 ( 2.237 -2.237 0.000) 3.164 17.896 ( -6.200 6.200 -0.000) 8.767 19.661 ( -12.471 12.471 -0.000) 17.637 ======================= Grid point 618 (165/180) ======================= q-point: (-0.44 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( 0.000 -8.626 -14.062) 16.497 1.468 ( 0.000 -11.288 -9.463) 14.730 2.098 ( -0.000 -15.890 20.760) 26.143 2.481 ( 0.000 -3.532 -12.233) 12.733 2.935 ( 0.000 -40.607 3.982) 40.802 4.430 ( 0.000 -4.307 -8.334) 9.381 4.800 ( 0.000 -18.182 -5.691) 19.052 6.304 ( -0.000 5.908 -0.179) 5.911 6.402 ( -0.000 6.700 5.384) 8.595 6.450 ( -0.000 7.320 3.999) 8.341 7.429 ( 0.000 -20.333 -4.004) 20.723 7.613 ( 0.000 6.630 -2.171) 6.976 8.466 ( -0.000 -23.423 14.660) 27.632 18.460 ( -0.000 16.479 -4.223) 17.012 20.304 ( 0.000 17.192 -11.526) 20.698 ======================= Grid point 619 (166/180) ======================= q-point: (-0.44 -0.31 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( 8.393 -8.393 -17.545) 21.183 1.283 ( 9.485 -9.485 -12.583) 18.392 2.042 ( 12.132 -12.132 24.150) 29.624 2.264 ( 20.250 -20.250 17.049) 33.329 2.592 ( 4.482 -4.482 -23.118) 23.971 4.487 ( 6.537 -6.537 -7.287) 11.771 4.500 ( 7.774 -7.774 -8.669) 14.001 6.341 ( -6.225 6.225 2.999) 9.300 6.493 ( -10.644 10.644 4.246) 15.640 6.629 ( 1.767 -1.767 4.418) 5.076 7.136 ( 10.394 -10.394 -2.816) 14.967 7.802 ( 2.804 -2.804 -2.499) 4.687 8.091 ( 12.209 -12.209 11.115) 20.534 18.645 ( -10.945 10.945 -4.106) 16.013 20.494 ( -11.039 11.039 -7.498) 17.319 ======================= Grid point 663 (167/180) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( 0.000 -2.104 -0.000) 2.104 1.871 ( 0.000 -2.756 -0.000) 2.756 2.539 ( -0.000 4.102 0.000) 4.102 3.398 ( 0.000 -27.842 -0.000) 27.842 4.866 ( 0.000 -6.476 -0.000) 6.476 4.995 ( 0.000 -17.796 -0.000) 17.796 5.064 ( -0.000 1.094 0.000) 1.094 5.724 ( -0.000 15.315 0.000) 15.315 6.466 ( 0.000 -11.456 -0.000) 11.456 7.037 ( -0.000 11.694 0.000) 11.694 7.203 ( 0.000 -22.608 -0.000) 22.608 8.520 ( 0.000 -10.964 -0.000) 10.964 9.257 ( 0.000 -9.907 -0.000) 9.907 17.922 ( -0.000 2.006 0.000) 2.006 19.429 ( -0.000 16.442 0.000) 16.442 ======================= Grid point 665 (168/180) ======================= q-point: (-0.67 -0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 565 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 4.356 -2.262 0.000) 4.909 1.809 ( 0.391 -4.058 -0.000) 4.076 2.598 ( -0.417 2.805 0.000) 2.836 3.004 ( 14.088 -25.807 0.000) 29.402 4.557 ( 6.938 -31.931 -0.000) 32.676 4.786 ( 3.998 -4.951 0.000) 6.364 5.142 ( 5.032 0.661 0.000) 5.075 6.051 ( 3.804 8.928 0.000) 9.704 6.362 ( 6.003 -0.806 0.000) 6.057 6.702 ( -2.854 -23.502 -0.000) 23.675 7.382 ( 11.297 11.635 0.000) 16.217 8.215 ( -3.890 -15.756 -0.000) 16.229 8.979 ( -4.593 -14.286 -0.000) 15.006 17.975 ( -3.155 6.385 -0.000) 7.122 19.714 ( -4.487 16.631 -0.000) 17.225 ======================= Grid point 667 (169/180) ======================= q-point: (-0.67 -0.33 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 565 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( 6.591 -1.525 0.000) 6.765 1.724 ( 0.782 -5.782 -0.000) 5.834 2.643 ( -0.225 1.953 0.000) 1.966 2.906 ( 21.235 -21.594 0.000) 30.286 4.133 ( 20.738 -34.952 0.000) 40.641 4.805 ( 2.715 -1.138 0.000) 2.944 5.254 ( 13.915 -9.406 0.000) 16.796 6.119 ( -1.203 0.815 -0.000) 1.453 6.272 ( -2.180 -11.915 -0.000) 12.113 6.681 ( 12.924 4.162 0.000) 13.578 7.817 ( -2.434 -14.288 -0.000) 14.494 7.894 ( 17.399 9.473 0.000) 19.810 8.531 ( -8.102 -16.840 -0.000) 18.687 18.031 ( -7.093 8.917 -0.000) 11.394 19.883 ( -9.924 14.507 -0.000) 17.577 ======================= Grid point 690 (170/180) ======================= q-point: (-0.41 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 0.000 -8.131 -18.498) 20.206 1.186 ( 0.000 -17.318 -16.377) 23.835 1.869 ( -0.000 -7.410 24.814) 25.897 2.085 ( -0.000 -27.860 22.814) 36.009 2.568 ( 0.000 -1.992 -25.461) 25.539 4.366 ( 0.000 -2.201 -8.668) 8.943 4.476 ( 0.000 -12.833 -8.102) 15.177 6.444 ( -0.000 8.250 3.163) 8.836 6.558 ( -0.000 3.733 4.177) 5.602 6.625 ( -0.000 13.973 6.061) 15.231 7.040 ( 0.000 -18.495 -0.688) 18.508 7.712 ( 0.000 3.431 -2.347) 4.157 8.005 ( -0.000 -21.785 6.003) 22.597 18.759 ( 0.000 12.351 -4.018) 12.988 20.610 ( 0.000 12.844 -3.872) 13.415 ======================= Grid point 735 (171/180) ======================= q-point: (-0.63 -0.37 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( 0.000 -2.690 -0.000) 2.690 1.806 ( 0.000 -4.039 -0.000) 4.039 2.605 ( -0.000 2.615 0.000) 2.615 2.853 ( 0.000 -27.590 -0.000) 27.590 4.490 ( 0.000 -33.168 -0.000) 33.168 4.733 ( 0.000 -6.818 -0.000) 6.818 5.106 ( -0.000 2.346 0.000) 2.346 6.005 ( -0.000 13.162 0.000) 13.162 6.310 ( 0.000 -4.550 -0.000) 4.550 6.731 ( 0.000 -23.814 -0.000) 23.814 7.267 ( -0.000 11.374 0.000) 11.374 8.254 ( 0.000 -16.066 -0.000) 16.066 9.025 ( 0.000 -13.988 -0.000) 13.988 18.008 ( -0.000 7.025 0.000) 7.025 19.759 ( -0.000 17.143 0.000) 17.143 ======================= Grid point 737 (172/180) ======================= q-point: (-0.63 -0.37 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( 5.134 -2.323 0.000) 5.635 1.712 ( 0.405 -5.915 -0.000) 5.929 2.505 ( 16.482 -23.125 0.000) 28.398 2.646 ( 1.019 -0.012 0.000) 1.019 3.830 ( 9.904 -40.747 0.000) 41.934 4.691 ( 7.306 -4.507 0.000) 8.584 5.104 ( 2.316 -6.539 0.000) 6.937 6.159 ( -3.085 3.131 -0.000) 4.396 6.329 ( -2.941 -11.974 -0.000) 12.330 6.433 ( 11.375 6.360 0.000) 13.032 7.596 ( 11.789 9.924 0.000) 15.410 7.870 ( -2.379 -19.037 -0.000) 19.185 8.661 ( -4.719 -17.915 -0.000) 18.527 18.154 ( -4.903 11.773 -0.000) 12.753 20.038 ( -5.613 16.175 -0.000) 17.122 ======================= Grid point 739 (173/180) ======================= q-point: ( 0.37 0.63 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( 4.377 -4.377 0.000) 6.190 1.603 ( 3.996 -3.996 0.000) 5.652 2.488 ( 21.316 -21.316 0.000) 30.146 2.655 ( 1.301 -1.301 0.000) 1.840 3.471 ( 29.887 -29.887 0.000) 42.266 4.770 ( 3.643 -3.643 0.000) 5.152 5.004 ( 13.228 -13.228 0.000) 18.707 6.150 ( -2.450 2.450 -0.000) 3.465 6.185 ( -1.853 1.853 -0.000) 2.620 6.691 ( 3.748 -3.748 0.000) 5.301 7.585 ( 8.479 -8.479 0.000) 11.992 7.980 ( 4.812 -4.812 0.000) 6.805 8.270 ( 5.292 -5.292 0.000) 7.483 18.230 ( -10.791 10.791 -0.000) 15.261 20.146 ( -11.961 11.961 -0.000) 16.915 ======================= Grid point 763 (174/180) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 0.000 -0.000 -19.837) 19.837 0.941 ( 0.000 -0.000 -19.837) 19.837 1.799 ( -0.000 0.000 25.685) 25.685 1.799 ( -0.000 0.000 25.685) 25.685 2.558 ( 0.000 -0.000 -26.045) 26.045 4.344 ( 0.000 -0.000 -8.776) 8.776 4.344 ( 0.000 -0.000 -8.776) 8.776 6.595 ( -0.000 0.000 4.232) 4.232 6.595 ( -0.000 0.000 4.232) 4.232 6.764 ( -0.000 0.000 1.927) 1.927 6.826 ( -0.000 0.000 8.981) 8.981 7.746 ( 0.000 -0.000 -2.403) 2.403 7.746 ( 0.000 -0.000 -2.403) 2.403 18.889 ( 0.000 -0.000 -3.981) 3.981 20.748 ( -0.000 0.000 1.630) 1.630 ======================= Grid point 808 (175/180) ======================= q-point: (-0.60 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( 0.000 -2.785 -0.000) 2.785 1.709 ( 0.000 -5.961 -0.000) 5.961 2.325 ( 0.000 -26.048 -0.000) 26.048 2.636 ( -0.000 0.167 0.000) 0.167 3.736 ( 0.000 -42.214 -0.000) 42.214 4.608 ( 0.000 -5.791 -0.000) 5.791 5.091 ( 0.000 -5.992 -0.000) 5.992 6.237 ( -0.000 10.410 0.000) 10.410 6.270 ( -0.000 0.023 0.000) 0.023 6.363 ( 0.000 -11.015 -0.000) 11.015 7.473 ( -0.000 9.503 0.000) 9.503 7.895 ( 0.000 -20.267 -0.000) 20.267 8.708 ( 0.000 -18.136 -0.000) 18.136 18.205 ( -0.000 13.033 0.000) 13.033 20.095 ( -0.000 16.841 0.000) 16.841 ======================= Grid point 810 (176/180) ======================= q-point: (-0.60 -0.40 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 565 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 5.875 -1.911 0.000) 6.178 1.578 ( 0.650 -7.636 -0.000) 7.663 2.071 ( 19.696 -20.300 0.000) 28.285 2.579 ( 5.733 -12.655 0.000) 13.893 3.066 ( 10.645 -30.380 0.000) 32.191 4.614 ( 9.563 -3.252 0.000) 10.101 4.866 ( 1.937 -15.971 -0.000) 16.088 6.218 ( -4.584 3.494 -0.000) 5.764 6.275 ( -5.594 5.167 -0.000) 7.615 6.550 ( 9.250 4.644 0.000) 10.350 7.488 ( 2.105 -19.167 -0.000) 19.282 7.762 ( 11.721 6.732 0.000) 13.517 8.294 ( -3.113 -18.763 -0.000) 19.020 18.421 ( -7.765 14.704 -0.000) 16.628 20.336 ( -6.984 13.769 -0.000) 15.439 ======================= Grid point 882 (177/180) ======================= q-point: (-0.57 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( 0.000 -2.317 -0.000) 2.317 1.572 ( 0.000 -7.849 -0.000) 7.849 1.846 ( 0.000 -22.202 -0.000) 22.202 2.508 ( 0.000 -22.045 -0.000) 22.045 2.980 ( 0.000 -24.826 -0.000) 24.826 4.510 ( 0.000 -4.093 -0.000) 4.093 4.852 ( 0.000 -16.363 -0.000) 16.363 6.304 ( -0.000 3.488 0.000) 3.488 6.341 ( -0.000 7.358 0.000) 7.358 6.410 ( -0.000 7.202 0.000) 7.202 7.472 ( 0.000 -22.393 -0.000) 22.393 7.634 ( -0.000 6.744 0.000) 6.744 8.328 ( 0.000 -20.080 -0.000) 20.080 18.502 ( -0.000 16.456 0.000) 16.456 20.407 ( -0.000 14.524 0.000) 14.524 ======================= Grid point 884 (178/180) ======================= q-point: ( 0.43 0.57 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( 3.572 -3.572 0.000) 5.052 1.437 ( 4.024 -4.024 0.000) 5.691 1.713 ( 16.803 -16.803 0.000) 23.764 2.056 ( 27.881 -27.881 0.000) 39.429 2.830 ( 2.036 -2.036 0.000) 2.879 4.556 ( 5.743 -5.743 0.000) 8.122 4.583 ( 7.705 -7.705 0.000) 10.897 6.309 ( -5.881 5.881 -0.000) 8.317 6.443 ( -9.526 9.526 -0.000) 13.472 6.586 ( 1.685 -1.685 0.000) 2.383 7.165 ( 12.232 -12.232 0.000) 17.299 7.826 ( 2.843 -2.843 0.000) 4.021 7.990 ( 8.300 -8.300 0.000) 11.738 18.685 ( -10.864 10.864 -0.000) 15.364 20.558 ( -8.275 8.275 -0.000) 11.702 ======================= Grid point 957 (179/180) ======================= q-point: (-0.53 -0.47 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( 0.000 -1.321 -0.000) 1.321 1.419 ( 0.000 -6.817 -0.000) 6.817 1.483 ( 0.000 -13.938 -0.000) 13.938 1.789 ( 0.000 -38.570 -0.000) 38.570 2.818 ( 0.000 -1.193 -0.000) 1.193 4.449 ( 0.000 -2.099 -0.000) 2.099 4.553 ( 0.000 -12.097 -0.000) 12.097 6.412 ( -0.000 7.671 0.000) 7.671 6.517 ( -0.000 3.681 0.000) 3.681 6.556 ( -0.000 11.942 0.000) 11.942 7.046 ( 0.000 -20.026 -0.000) 20.026 7.734 ( -0.000 3.486 0.000) 3.486 7.955 ( 0.000 -16.498 -0.000) 16.498 18.799 ( -0.000 12.278 0.000) 12.278 20.642 ( -0.000 8.833 0.000) 8.833 ======================= Grid point 1033 (180/180) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( -0.000 0.000 -0.000) 0.000 1.339 ( -0.000 0.000 -0.000) 0.000 1.345 ( 0.000 0.000 0.000) 0.000 1.345 ( 0.000 0.000 0.000) 0.000 2.812 ( 0.000 -0.000 0.000) 0.000 4.428 ( 0.000 0.000 0.000) 0.000 4.428 ( 0.000 0.000 0.000) 0.000 6.553 ( 0.000 0.000 0.000) 0.000 6.553 ( 0.000 0.000 0.000) 0.000 6.699 ( 0.000 -0.000 0.000) 0.000 6.778 ( 0.000 -0.000 0.000) 0.000 7.769 ( 0.000 0.000 0.000) 0.000 7.769 ( 0.000 -0.000 0.000) 0.000 18.928 ( 0.000 -0.000 0.000) 0.000 20.732 ( 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 3/27000 10.0 576.299 576.299 576.671 0.000 -0.000 0.000 3/27000 20.0 248.875 248.875 410.731 0.000 -0.000 0.000 3/27000 30.0 144.512 144.512 270.263 0.000 -0.000 0.000 3/27000 40.0 84.660 84.660 167.247 0.000 -0.000 0.000 3/27000 50.0 52.939 52.939 105.310 0.000 -0.000 0.000 3/27000 60.0 36.383 36.383 71.036 0.000 -0.000 0.000 3/27000 70.0 27.116 27.116 51.468 0.000 -0.000 0.000 3/27000 80.0 21.475 21.475 39.560 0.000 -0.000 0.000 3/27000 90.0 17.775 17.775 31.833 0.000 -0.000 0.000 3/27000 100.0 15.194 15.194 26.532 0.000 -0.000 0.000 3/27000 110.0 13.301 13.301 22.723 0.000 -0.000 0.000 3/27000 120.0 11.857 11.857 19.880 0.000 -0.000 0.000 3/27000 130.0 10.719 10.719 17.690 0.000 -0.000 0.000 3/27000 140.0 9.798 9.798 15.960 0.000 -0.000 0.000 3/27000 150.0 9.038 9.038 14.563 0.000 -0.000 0.000 3/27000 160.0 8.400 8.400 13.413 0.000 -0.000 0.000 3/27000 170.0 7.854 7.854 12.451 0.000 -0.000 0.000 3/27000 180.0 7.383 7.383 11.635 0.000 -0.000 0.000 3/27000 190.0 6.971 6.971 10.933 0.000 -0.000 0.000 3/27000 200.0 6.608 6.608 10.324 0.000 -0.000 0.000 3/27000 210.0 6.284 6.284 9.789 0.000 -0.000 0.000 3/27000 220.0 5.994 5.994 9.316 0.000 -0.000 0.000 3/27000 230.0 5.732 5.732 8.893 0.000 -0.000 0.000 3/27000 240.0 5.495 5.495 8.512 0.000 -0.000 0.000 3/27000 250.0 5.278 5.278 8.168 0.000 -0.000 0.000 3/27000 260.0 5.079 5.079 7.854 0.000 -0.000 0.000 3/27000 270.0 4.895 4.895 7.567 0.000 -0.000 0.000 3/27000 280.0 4.725 4.725 7.302 0.000 -0.000 0.000 3/27000 290.0 4.568 4.568 7.058 0.000 -0.000 0.000 3/27000 300.0 4.421 4.421 6.831 0.000 -0.000 0.000 3/27000 310.0 4.284 4.284 6.620 0.000 -0.000 0.000 3/27000 320.0 4.156 4.156 6.423 0.000 -0.000 0.000 3/27000 330.0 4.035 4.035 6.238 0.000 -0.000 0.000 3/27000 340.0 3.922 3.922 6.064 0.000 -0.000 0.000 3/27000 350.0 3.815 3.815 5.900 0.000 -0.000 0.000 3/27000 360.0 3.714 3.714 5.746 0.000 -0.000 0.000 3/27000 370.0 3.619 3.619 5.600 0.000 -0.000 0.000 3/27000 380.0 3.528 3.528 5.461 0.000 -0.000 0.000 3/27000 390.0 3.442 3.442 5.330 0.000 -0.000 0.000 3/27000 400.0 3.360 3.360 5.205 0.000 -0.000 0.000 3/27000 410.0 3.282 3.282 5.086 0.000 -0.000 0.000 3/27000 420.0 3.208 3.208 4.972 0.000 -0.000 0.000 3/27000 430.0 3.137 3.137 4.864 0.000 -0.000 0.000 3/27000 440.0 3.069 3.069 4.760 0.000 -0.000 0.000 3/27000 450.0 3.004 3.004 4.661 0.000 -0.000 0.000 3/27000 460.0 2.942 2.942 4.566 0.000 -0.000 0.000 3/27000 470.0 2.882 2.882 4.475 0.000 -0.000 0.000 3/27000 480.0 2.825 2.825 4.387 0.000 -0.000 0.000 3/27000 490.0 2.770 2.770 4.303 0.000 -0.000 0.000 3/27000 500.0 2.717 2.717 4.222 0.000 -0.000 0.000 3/27000 510.0 2.666 2.666 4.144 0.000 -0.000 0.000 3/27000 520.0 2.617 2.617 4.069 0.000 -0.000 0.000 3/27000 530.0 2.570 2.570 3.997 0.000 -0.000 0.000 3/27000 540.0 2.524 2.524 3.927 0.000 -0.000 0.000 3/27000 550.0 2.480 2.480 3.859 0.000 -0.000 0.000 3/27000 560.0 2.438 2.438 3.794 0.000 -0.000 0.000 3/27000 570.0 2.397 2.397 3.731 0.000 -0.000 0.000 3/27000 580.0 2.357 2.357 3.670 0.000 -0.000 0.000 3/27000 590.0 2.319 2.319 3.611 0.000 -0.000 0.000 3/27000 600.0 2.282 2.282 3.554 0.000 -0.000 0.000 3/27000 610.0 2.246 2.246 3.499 0.000 -0.000 0.000 3/27000 620.0 2.211 2.211 3.445 0.000 -0.000 0.000 3/27000 630.0 2.178 2.178 3.393 0.000 -0.000 0.000 3/27000 640.0 2.145 2.145 3.343 0.000 -0.000 0.000 3/27000 650.0 2.113 2.113 3.294 0.000 -0.000 0.000 3/27000 660.0 2.082 2.082 3.246 0.000 -0.000 0.000 3/27000 670.0 2.052 2.052 3.200 0.000 -0.000 0.000 3/27000 680.0 2.023 2.023 3.155 0.000 -0.000 0.000 3/27000 690.0 1.995 1.995 3.112 0.000 -0.000 0.000 3/27000 700.0 1.967 1.967 3.069 0.000 -0.000 0.000 3/27000 710.0 1.941 1.941 3.028 0.000 -0.000 0.000 3/27000 720.0 1.915 1.915 2.988 0.000 -0.000 0.000 3/27000 730.0 1.889 1.889 2.948 0.000 -0.000 0.000 3/27000 740.0 1.865 1.865 2.910 0.000 -0.000 0.000 3/27000 750.0 1.840 1.840 2.873 0.000 -0.000 0.000 3/27000 760.0 1.817 1.817 2.837 0.000 -0.000 0.000 3/27000 770.0 1.794 1.794 2.801 0.000 -0.000 0.000 3/27000 780.0 1.772 1.772 2.767 0.000 -0.000 0.000 3/27000 790.0 1.750 1.750 2.733 0.000 -0.000 0.000 3/27000 800.0 1.729 1.729 2.700 0.000 -0.000 0.000 3/27000 810.0 1.708 1.708 2.668 0.000 -0.000 0.000 3/27000 820.0 1.688 1.688 2.637 0.000 -0.000 0.000 3/27000 830.0 1.668 1.668 2.606 0.000 -0.000 0.000 3/27000 840.0 1.649 1.649 2.576 0.000 -0.000 0.000 3/27000 850.0 1.630 1.630 2.547 0.000 -0.000 0.000 3/27000 860.0 1.612 1.612 2.519 0.000 -0.000 0.000 3/27000 870.0 1.594 1.594 2.491 0.000 -0.000 0.000 3/27000 880.0 1.576 1.576 2.463 0.000 -0.000 0.000 3/27000 890.0 1.559 1.559 2.436 0.000 -0.000 0.000 3/27000 900.0 1.542 1.542 2.410 0.000 -0.000 0.000 3/27000 910.0 1.526 1.526 2.385 0.000 -0.000 0.000 3/27000 920.0 1.509 1.509 2.360 0.000 -0.000 0.000 3/27000 930.0 1.494 1.494 2.335 0.000 -0.000 0.000 3/27000 940.0 1.478 1.478 2.311 0.000 -0.000 0.000 3/27000 950.0 1.463 1.463 2.287 0.000 -0.000 0.000 3/27000 960.0 1.448 1.448 2.264 0.000 -0.000 0.000 3/27000 970.0 1.434 1.434 2.242 0.000 -0.000 0.000 3/27000 980.0 1.419 1.419 2.219 0.000 -0.000 0.000 3/27000 990.0 1.405 1.405 2.198 0.000 -0.000 0.000 3/27000 1000.0 1.392 1.392 2.176 0.000 -0.000 0.000 3/27000 Thermal conductivity related properties were written into "kappa-m115120.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:33:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|