----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:26:18]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.934646380004987 0.000000000000000 0.000000000000000 b -1.967323190002494 3.407503719992800 0.000000000000000 c 0.000000000000000 0.000000000000000 6.754628850000000 Atomic positions (fractional): *1 O 0.66666666666667 0.33333333333333 0.62965824543264 15.999 2 O 0.33333333333333 0.66666666666667 0.37034175456737 15.999 *3 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 *4 Nd 0.33333333333333 0.66666666666667 0.72005211322666 144.242 5 Nd 0.66666666666667 0.33333333333333 0.27994788677334 144.242 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.934646380004987 0.000000000000000 0.000000000000000 b -1.967323190002494 3.407503719992800 0.000000000000000 c 0.000000000000000 0.000000000000000 6.754628850000000 Atomic positions (fractional): *1 O 0.66666666666667 0.33333333333333 0.62965824543264 15.999 > 1 2 O 0.33333333333333 0.66666666666667 0.37034175456737 15.999 > 2 *3 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 3 *4 Nd 0.33333333333333 0.66666666666667 0.72005211322666 144.242 > 4 5 Nd 0.66666666666667 0.33333333333333 0.27994788677334 144.242 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.803939140014961 0.000000000000000 0.000000000000000 b -5.901969570007481 10.222511159978401 0.000000000000000 c 0.000000000000000 0.000000000000000 13.509257699999999 Atomic positions (fractional): *1 O 0.22222222222222 0.11111111111111 0.31482912271632 15.999 > 1 2 O 0.55555555555556 0.11111111111111 0.31482912271632 15.999 > 1 3 O 0.88888888888889 0.11111111111111 0.31482912271632 15.999 > 1 4 O 0.22222222222222 0.44444444444444 0.31482912271632 15.999 > 1 5 O 0.55555555555556 0.44444444444444 0.31482912271632 15.999 > 1 6 O 0.88888888888889 0.44444444444444 0.31482912271632 15.999 > 1 7 O 0.22222222222222 0.77777777777778 0.31482912271632 15.999 > 1 8 O 0.55555555555556 0.77777777777778 0.31482912271632 15.999 > 1 9 O 0.88888888888889 0.77777777777778 0.31482912271632 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.81482912271632 15.999 > 1 11 O 0.55555555555556 0.11111111111111 0.81482912271632 15.999 > 1 12 O 0.88888888888889 0.11111111111111 0.81482912271632 15.999 > 1 13 O 0.22222222222222 0.44444444444444 0.81482912271632 15.999 > 1 14 O 0.55555555555556 0.44444444444444 0.81482912271632 15.999 > 1 15 O 0.88888888888889 0.44444444444444 0.81482912271632 15.999 > 1 16 O 0.22222222222222 0.77777777777778 0.81482912271632 15.999 > 1 17 O 0.55555555555556 0.77777777777778 0.81482912271632 15.999 > 1 18 O 0.88888888888889 0.77777777777778 0.81482912271632 15.999 > 1 19 O 0.11111111111111 0.22222222222222 0.18517087728368 15.999 > 2 20 O 0.44444444444444 0.22222222222222 0.18517087728368 15.999 > 2 21 O 0.77777777777778 0.22222222222222 0.18517087728368 15.999 > 2 22 O 0.11111111111111 0.55555555555556 0.18517087728368 15.999 > 2 23 O 0.44444444444444 0.55555555555556 0.18517087728368 15.999 > 2 24 O 0.77777777777778 0.55555555555556 0.18517087728368 15.999 > 2 25 O 0.11111111111111 0.88888888888889 0.18517087728368 15.999 > 2 26 O 0.44444444444444 0.88888888888889 0.18517087728368 15.999 > 2 27 O 0.77777777777778 0.88888888888889 0.18517087728368 15.999 > 2 28 O 0.11111111111111 0.22222222222222 0.68517087728368 15.999 > 2 29 O 0.44444444444444 0.22222222222222 0.68517087728368 15.999 > 2 30 O 0.77777777777778 0.22222222222222 0.68517087728368 15.999 > 2 31 O 0.11111111111111 0.55555555555556 0.68517087728368 15.999 > 2 32 O 0.44444444444444 0.55555555555556 0.68517087728368 15.999 > 2 33 O 0.77777777777778 0.55555555555556 0.68517087728368 15.999 > 2 34 O 0.11111111111111 0.88888888888889 0.68517087728368 15.999 > 2 35 O 0.44444444444444 0.88888888888889 0.68517087728368 15.999 > 2 36 O 0.77777777777778 0.88888888888889 0.68517087728368 15.999 > 2 *37 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 3 38 S 0.33333333333333 0.00000000000000 0.00000000000000 32.065 > 3 39 S 0.66666666666667 0.00000000000000 0.00000000000000 32.065 > 3 40 S 0.00000000000000 0.33333333333333 0.00000000000000 32.065 > 3 41 S 0.33333333333333 0.33333333333333 0.00000000000000 32.065 > 3 42 S 0.66666666666667 0.33333333333333 0.00000000000000 32.065 > 3 43 S 0.00000000000000 0.66666666666667 0.00000000000000 32.065 > 3 44 S 0.33333333333333 0.66666666666667 0.00000000000000 32.065 > 3 45 S 0.66666666666667 0.66666666666667 0.00000000000000 32.065 > 3 46 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 3 47 S 0.33333333333333 0.00000000000000 0.50000000000000 32.065 > 3 48 S 0.66666666666667 0.00000000000000 0.50000000000000 32.065 > 3 49 S 0.00000000000000 0.33333333333333 0.50000000000000 32.065 > 3 50 S 0.33333333333333 0.33333333333333 0.50000000000000 32.065 > 3 51 S 0.66666666666667 0.33333333333333 0.50000000000000 32.065 > 3 52 S 0.00000000000000 0.66666666666667 0.50000000000000 32.065 > 3 53 S 0.33333333333333 0.66666666666667 0.50000000000000 32.065 > 3 54 S 0.66666666666667 0.66666666666667 0.50000000000000 32.065 > 3 *55 Nd 0.11111111111111 0.22222222222222 0.36002605661333 144.242 > 4 56 Nd 0.44444444444444 0.22222222222222 0.36002605661333 144.242 > 4 57 Nd 0.77777777777778 0.22222222222222 0.36002605661333 144.242 > 4 58 Nd 0.11111111111111 0.55555555555556 0.36002605661333 144.242 > 4 59 Nd 0.44444444444444 0.55555555555556 0.36002605661333 144.242 > 4 60 Nd 0.77777777777778 0.55555555555556 0.36002605661333 144.242 > 4 61 Nd 0.11111111111111 0.88888888888889 0.36002605661333 144.242 > 4 62 Nd 0.44444444444444 0.88888888888889 0.36002605661333 144.242 > 4 63 Nd 0.77777777777778 0.88888888888889 0.36002605661333 144.242 > 4 64 Nd 0.11111111111111 0.22222222222222 0.86002605661333 144.242 > 4 65 Nd 0.44444444444444 0.22222222222222 0.86002605661333 144.242 > 4 66 Nd 0.77777777777778 0.22222222222222 0.86002605661333 144.242 > 4 67 Nd 0.11111111111111 0.55555555555556 0.86002605661333 144.242 > 4 68 Nd 0.44444444444444 0.55555555555556 0.86002605661333 144.242 > 4 69 Nd 0.77777777777778 0.55555555555556 0.86002605661333 144.242 > 4 70 Nd 0.11111111111111 0.88888888888889 0.86002605661333 144.242 > 4 71 Nd 0.44444444444444 0.88888888888889 0.86002605661333 144.242 > 4 72 Nd 0.77777777777778 0.88888888888889 0.86002605661333 144.242 > 4 73 Nd 0.22222222222222 0.11111111111111 0.13997394338667 144.242 > 5 74 Nd 0.55555555555556 0.11111111111111 0.13997394338667 144.242 > 5 75 Nd 0.88888888888889 0.11111111111111 0.13997394338667 144.242 > 5 76 Nd 0.22222222222222 0.44444444444444 0.13997394338667 144.242 > 5 77 Nd 0.55555555555556 0.44444444444444 0.13997394338667 144.242 > 5 78 Nd 0.88888888888889 0.44444444444444 0.13997394338667 144.242 > 5 79 Nd 0.22222222222222 0.77777777777778 0.13997394338667 144.242 > 5 80 Nd 0.55555555555556 0.77777777777778 0.13997394338667 144.242 > 5 81 Nd 0.88888888888889 0.77777777777778 0.13997394338667 144.242 > 5 82 Nd 0.22222222222222 0.11111111111111 0.63997394338667 144.242 > 5 83 Nd 0.55555555555556 0.11111111111111 0.63997394338667 144.242 > 5 84 Nd 0.88888888888889 0.11111111111111 0.63997394338667 144.242 > 5 85 Nd 0.22222222222222 0.44444444444444 0.63997394338667 144.242 > 5 86 Nd 0.55555555555556 0.44444444444444 0.63997394338667 144.242 > 5 87 Nd 0.88888888888889 0.44444444444444 0.63997394338667 144.242 > 5 88 Nd 0.22222222222222 0.77777777777778 0.63997394338667 144.242 > 5 89 Nd 0.55555555555556 0.77777777777778 0.63997394338667 144.242 > 5 90 Nd 0.88888888888889 0.77777777777778 0.63997394338667 144.242 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4304683 -0.0000000 0.0000000 0.0000000 5.4304683 0.0000000 0.0000000 0.0000000 5.3614453 -------------------------- Born effective charges -------------------------- 1 O -2.7657412 0.0000000 0.0000000 0.0000000 -2.7657412 0.0000000 0.0000000 0.0000000 -2.7713018 2 O -2.7657412 0.0000000 0.0000000 0.0000000 -2.7657412 0.0000000 0.0000000 0.0000000 -2.7713018 3 S -2.2561161 -0.0000000 0.0000000 -0.0000000 -2.2561161 0.0000000 0.0000000 0.0000000 -2.3778920 4 Nd 3.8937992 -0.0000000 0.0000000 0.0000000 3.8937992 0.0000000 0.0000000 0.0000000 3.9602478 5 Nd 3.8937992 -0.0000000 0.0000000 0.0000000 3.8937992 0.0000000 0.0000000 0.0000000 3.9602478 ---------------------------------------------------------------------------- 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: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 174 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.113 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.119 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 174 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), 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 19:26:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:26:22]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.934646380004987 0.000000000000000 0.000000000000000 b -1.967323190002494 3.407503719992800 0.000000000000000 c 0.000000000000000 0.000000000000000 6.754628850000000 Atomic positions (fractional): 1 O 0.66666666666667 0.33333333333333 0.62965824543264 15.999 2 O 0.33333333333333 0.66666666666667 0.37034175456737 15.999 3 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 4 Nd 0.33333333333333 0.66666666666667 0.72005211322666 144.242 5 Nd 0.66666666666667 0.33333333333333 0.27994788677334 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.803939140014961 0.000000000000000 0.000000000000000 b -5.901969570007481 10.222511159978401 0.000000000000000 c 0.000000000000000 0.000000000000000 13.509257699999999 Atomic positions (fractional): 1 O 0.22222222222222 0.11111111111111 0.31482912271632 15.999 > 1 2 O 0.55555555555556 0.11111111111111 0.31482912271632 15.999 > 1 3 O 0.88888888888889 0.11111111111111 0.31482912271632 15.999 > 1 4 O 0.22222222222222 0.44444444444444 0.31482912271632 15.999 > 1 5 O 0.55555555555556 0.44444444444444 0.31482912271632 15.999 > 1 6 O 0.88888888888889 0.44444444444444 0.31482912271632 15.999 > 1 7 O 0.22222222222222 0.77777777777778 0.31482912271632 15.999 > 1 8 O 0.55555555555556 0.77777777777778 0.31482912271632 15.999 > 1 9 O 0.88888888888889 0.77777777777778 0.31482912271632 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.81482912271632 15.999 > 1 11 O 0.55555555555556 0.11111111111111 0.81482912271632 15.999 > 1 12 O 0.88888888888889 0.11111111111111 0.81482912271632 15.999 > 1 13 O 0.22222222222222 0.44444444444444 0.81482912271632 15.999 > 1 14 O 0.55555555555556 0.44444444444444 0.81482912271632 15.999 > 1 15 O 0.88888888888889 0.44444444444444 0.81482912271632 15.999 > 1 16 O 0.22222222222222 0.77777777777778 0.81482912271632 15.999 > 1 17 O 0.55555555555556 0.77777777777778 0.81482912271632 15.999 > 1 18 O 0.88888888888889 0.77777777777778 0.81482912271632 15.999 > 1 19 O 0.11111111111111 0.22222222222222 0.18517087728368 15.999 > 19 20 O 0.44444444444444 0.22222222222222 0.18517087728368 15.999 > 19 21 O 0.77777777777778 0.22222222222222 0.18517087728368 15.999 > 19 22 O 0.11111111111111 0.55555555555556 0.18517087728368 15.999 > 19 23 O 0.44444444444444 0.55555555555556 0.18517087728368 15.999 > 19 24 O 0.77777777777778 0.55555555555556 0.18517087728368 15.999 > 19 25 O 0.11111111111111 0.88888888888889 0.18517087728368 15.999 > 19 26 O 0.44444444444444 0.88888888888889 0.18517087728368 15.999 > 19 27 O 0.77777777777778 0.88888888888889 0.18517087728368 15.999 > 19 28 O 0.11111111111111 0.22222222222222 0.68517087728368 15.999 > 19 29 O 0.44444444444444 0.22222222222222 0.68517087728368 15.999 > 19 30 O 0.77777777777778 0.22222222222222 0.68517087728368 15.999 > 19 31 O 0.11111111111111 0.55555555555556 0.68517087728368 15.999 > 19 32 O 0.44444444444444 0.55555555555556 0.68517087728368 15.999 > 19 33 O 0.77777777777778 0.55555555555556 0.68517087728368 15.999 > 19 34 O 0.11111111111111 0.88888888888889 0.68517087728368 15.999 > 19 35 O 0.44444444444444 0.88888888888889 0.68517087728368 15.999 > 19 36 O 0.77777777777778 0.88888888888889 0.68517087728368 15.999 > 19 37 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 37 38 S 0.33333333333333 0.00000000000000 0.00000000000000 32.065 > 37 39 S 0.66666666666667 0.00000000000000 0.00000000000000 32.065 > 37 40 S 0.00000000000000 0.33333333333333 0.00000000000000 32.065 > 37 41 S 0.33333333333333 0.33333333333333 0.00000000000000 32.065 > 37 42 S 0.66666666666667 0.33333333333333 0.00000000000000 32.065 > 37 43 S 0.00000000000000 0.66666666666667 0.00000000000000 32.065 > 37 44 S 0.33333333333333 0.66666666666667 0.00000000000000 32.065 > 37 45 S 0.66666666666667 0.66666666666667 0.00000000000000 32.065 > 37 46 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 37 47 S 0.33333333333333 0.00000000000000 0.50000000000000 32.065 > 37 48 S 0.66666666666667 0.00000000000000 0.50000000000000 32.065 > 37 49 S 0.00000000000000 0.33333333333333 0.50000000000000 32.065 > 37 50 S 0.33333333333333 0.33333333333333 0.50000000000000 32.065 > 37 51 S 0.66666666666667 0.33333333333333 0.50000000000000 32.065 > 37 52 S 0.00000000000000 0.66666666666667 0.50000000000000 32.065 > 37 53 S 0.33333333333333 0.66666666666667 0.50000000000000 32.065 > 37 54 S 0.66666666666667 0.66666666666667 0.50000000000000 32.065 > 37 55 Nd 0.11111111111111 0.22222222222222 0.36002605661333 144.242 > 55 56 Nd 0.44444444444444 0.22222222222222 0.36002605661333 144.242 > 55 57 Nd 0.77777777777778 0.22222222222222 0.36002605661333 144.242 > 55 58 Nd 0.11111111111111 0.55555555555556 0.36002605661333 144.242 > 55 59 Nd 0.44444444444444 0.55555555555556 0.36002605661333 144.242 > 55 60 Nd 0.77777777777778 0.55555555555556 0.36002605661333 144.242 > 55 61 Nd 0.11111111111111 0.88888888888889 0.36002605661333 144.242 > 55 62 Nd 0.44444444444444 0.88888888888889 0.36002605661333 144.242 > 55 63 Nd 0.77777777777778 0.88888888888889 0.36002605661333 144.242 > 55 64 Nd 0.11111111111111 0.22222222222222 0.86002605661333 144.242 > 55 65 Nd 0.44444444444444 0.22222222222222 0.86002605661333 144.242 > 55 66 Nd 0.77777777777778 0.22222222222222 0.86002605661333 144.242 > 55 67 Nd 0.11111111111111 0.55555555555556 0.86002605661333 144.242 > 55 68 Nd 0.44444444444444 0.55555555555556 0.86002605661333 144.242 > 55 69 Nd 0.77777777777778 0.55555555555556 0.86002605661333 144.242 > 55 70 Nd 0.11111111111111 0.88888888888889 0.86002605661333 144.242 > 55 71 Nd 0.44444444444444 0.88888888888889 0.86002605661333 144.242 > 55 72 Nd 0.77777777777778 0.88888888888889 0.86002605661333 144.242 > 55 73 Nd 0.22222222222222 0.11111111111111 0.13997394338667 144.242 > 73 74 Nd 0.55555555555556 0.11111111111111 0.13997394338667 144.242 > 73 75 Nd 0.88888888888889 0.11111111111111 0.13997394338667 144.242 > 73 76 Nd 0.22222222222222 0.44444444444444 0.13997394338667 144.242 > 73 77 Nd 0.55555555555556 0.44444444444444 0.13997394338667 144.242 > 73 78 Nd 0.88888888888889 0.44444444444444 0.13997394338667 144.242 > 73 79 Nd 0.22222222222222 0.77777777777778 0.13997394338667 144.242 > 73 80 Nd 0.55555555555556 0.77777777777778 0.13997394338667 144.242 > 73 81 Nd 0.88888888888889 0.77777777777778 0.13997394338667 144.242 > 73 82 Nd 0.22222222222222 0.11111111111111 0.63997394338667 144.242 > 73 83 Nd 0.55555555555556 0.11111111111111 0.63997394338667 144.242 > 73 84 Nd 0.88888888888889 0.11111111111111 0.63997394338667 144.242 > 73 85 Nd 0.22222222222222 0.44444444444444 0.63997394338667 144.242 > 73 86 Nd 0.55555555555556 0.44444444444444 0.63997394338667 144.242 > 73 87 Nd 0.88888888888889 0.44444444444444 0.63997394338667 144.242 > 73 88 Nd 0.22222222222222 0.77777777777778 0.63997394338667 144.242 > 73 89 Nd 0.55555555555556 0.77777777777778 0.63997394338667 144.242 > 73 90 Nd 0.88888888888889 0.77777777777778 0.63997394338667 144.242 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4304683 -0.0000000 0.0000000 0.0000000 5.4304683 0.0000000 0.0000000 0.0000000 5.3614453 -------------------------- Born effective charges -------------------------- 1 O -2.7657412 0.0000000 0.0000000 0.0000000 -2.7657412 0.0000000 0.0000000 0.0000000 -2.7713018 2 O -2.7657412 0.0000000 0.0000000 0.0000000 -2.7657412 0.0000000 0.0000000 0.0000000 -2.7713018 3 S -2.2561161 -0.0000000 0.0000000 -0.0000000 -2.2561161 0.0000000 0.0000000 0.0000000 -2.3778920 4 Nd 3.8937992 -0.0000000 0.0000000 0.0000000 3.8937992 0.0000000 0.0000000 0.0000000 3.9602478 5 Nd 3.8937992 -0.0000000 0.0000000 0.0000000 3.8937992 0.0000000 0.0000000 0.0000000 3.9602478 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) 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 19:26:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:26:27]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.934646380004987 0.000000000000000 0.000000000000000 b -1.967323190002494 3.407503719992800 0.000000000000000 c 0.000000000000000 0.000000000000000 6.754628850000000 Atomic positions (fractional): 1 O 0.66666666666667 0.33333333333333 0.62965824543264 15.999 2 O 0.33333333333333 0.66666666666667 0.37034175456737 15.999 3 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 4 Nd 0.33333333333333 0.66666666666667 0.72005211322666 144.242 5 Nd 0.66666666666667 0.33333333333333 0.27994788677334 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.803939140014961 0.000000000000000 0.000000000000000 b -5.901969570007481 10.222511159978401 0.000000000000000 c 0.000000000000000 0.000000000000000 13.509257699999999 Atomic positions (fractional): 1 O 0.22222222222222 0.11111111111111 0.31482912271632 15.999 > 1 2 O 0.55555555555556 0.11111111111111 0.31482912271632 15.999 > 1 3 O 0.88888888888889 0.11111111111111 0.31482912271632 15.999 > 1 4 O 0.22222222222222 0.44444444444444 0.31482912271632 15.999 > 1 5 O 0.55555555555556 0.44444444444444 0.31482912271632 15.999 > 1 6 O 0.88888888888889 0.44444444444444 0.31482912271632 15.999 > 1 7 O 0.22222222222222 0.77777777777778 0.31482912271632 15.999 > 1 8 O 0.55555555555556 0.77777777777778 0.31482912271632 15.999 > 1 9 O 0.88888888888889 0.77777777777778 0.31482912271632 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.81482912271632 15.999 > 1 11 O 0.55555555555556 0.11111111111111 0.81482912271632 15.999 > 1 12 O 0.88888888888889 0.11111111111111 0.81482912271632 15.999 > 1 13 O 0.22222222222222 0.44444444444444 0.81482912271632 15.999 > 1 14 O 0.55555555555556 0.44444444444444 0.81482912271632 15.999 > 1 15 O 0.88888888888889 0.44444444444444 0.81482912271632 15.999 > 1 16 O 0.22222222222222 0.77777777777778 0.81482912271632 15.999 > 1 17 O 0.55555555555556 0.77777777777778 0.81482912271632 15.999 > 1 18 O 0.88888888888889 0.77777777777778 0.81482912271632 15.999 > 1 19 O 0.11111111111111 0.22222222222222 0.18517087728368 15.999 > 19 20 O 0.44444444444444 0.22222222222222 0.18517087728368 15.999 > 19 21 O 0.77777777777778 0.22222222222222 0.18517087728368 15.999 > 19 22 O 0.11111111111111 0.55555555555556 0.18517087728368 15.999 > 19 23 O 0.44444444444444 0.55555555555556 0.18517087728368 15.999 > 19 24 O 0.77777777777778 0.55555555555556 0.18517087728368 15.999 > 19 25 O 0.11111111111111 0.88888888888889 0.18517087728368 15.999 > 19 26 O 0.44444444444444 0.88888888888889 0.18517087728368 15.999 > 19 27 O 0.77777777777778 0.88888888888889 0.18517087728368 15.999 > 19 28 O 0.11111111111111 0.22222222222222 0.68517087728368 15.999 > 19 29 O 0.44444444444444 0.22222222222222 0.68517087728368 15.999 > 19 30 O 0.77777777777778 0.22222222222222 0.68517087728368 15.999 > 19 31 O 0.11111111111111 0.55555555555556 0.68517087728368 15.999 > 19 32 O 0.44444444444444 0.55555555555556 0.68517087728368 15.999 > 19 33 O 0.77777777777778 0.55555555555556 0.68517087728368 15.999 > 19 34 O 0.11111111111111 0.88888888888889 0.68517087728368 15.999 > 19 35 O 0.44444444444444 0.88888888888889 0.68517087728368 15.999 > 19 36 O 0.77777777777778 0.88888888888889 0.68517087728368 15.999 > 19 37 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 37 38 S 0.33333333333333 0.00000000000000 0.00000000000000 32.065 > 37 39 S 0.66666666666667 0.00000000000000 0.00000000000000 32.065 > 37 40 S 0.00000000000000 0.33333333333333 0.00000000000000 32.065 > 37 41 S 0.33333333333333 0.33333333333333 0.00000000000000 32.065 > 37 42 S 0.66666666666667 0.33333333333333 0.00000000000000 32.065 > 37 43 S 0.00000000000000 0.66666666666667 0.00000000000000 32.065 > 37 44 S 0.33333333333333 0.66666666666667 0.00000000000000 32.065 > 37 45 S 0.66666666666667 0.66666666666667 0.00000000000000 32.065 > 37 46 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 37 47 S 0.33333333333333 0.00000000000000 0.50000000000000 32.065 > 37 48 S 0.66666666666667 0.00000000000000 0.50000000000000 32.065 > 37 49 S 0.00000000000000 0.33333333333333 0.50000000000000 32.065 > 37 50 S 0.33333333333333 0.33333333333333 0.50000000000000 32.065 > 37 51 S 0.66666666666667 0.33333333333333 0.50000000000000 32.065 > 37 52 S 0.00000000000000 0.66666666666667 0.50000000000000 32.065 > 37 53 S 0.33333333333333 0.66666666666667 0.50000000000000 32.065 > 37 54 S 0.66666666666667 0.66666666666667 0.50000000000000 32.065 > 37 55 Nd 0.11111111111111 0.22222222222222 0.36002605661333 144.242 > 55 56 Nd 0.44444444444444 0.22222222222222 0.36002605661333 144.242 > 55 57 Nd 0.77777777777778 0.22222222222222 0.36002605661333 144.242 > 55 58 Nd 0.11111111111111 0.55555555555556 0.36002605661333 144.242 > 55 59 Nd 0.44444444444444 0.55555555555556 0.36002605661333 144.242 > 55 60 Nd 0.77777777777778 0.55555555555556 0.36002605661333 144.242 > 55 61 Nd 0.11111111111111 0.88888888888889 0.36002605661333 144.242 > 55 62 Nd 0.44444444444444 0.88888888888889 0.36002605661333 144.242 > 55 63 Nd 0.77777777777778 0.88888888888889 0.36002605661333 144.242 > 55 64 Nd 0.11111111111111 0.22222222222222 0.86002605661333 144.242 > 55 65 Nd 0.44444444444444 0.22222222222222 0.86002605661333 144.242 > 55 66 Nd 0.77777777777778 0.22222222222222 0.86002605661333 144.242 > 55 67 Nd 0.11111111111111 0.55555555555556 0.86002605661333 144.242 > 55 68 Nd 0.44444444444444 0.55555555555556 0.86002605661333 144.242 > 55 69 Nd 0.77777777777778 0.55555555555556 0.86002605661333 144.242 > 55 70 Nd 0.11111111111111 0.88888888888889 0.86002605661333 144.242 > 55 71 Nd 0.44444444444444 0.88888888888889 0.86002605661333 144.242 > 55 72 Nd 0.77777777777778 0.88888888888889 0.86002605661333 144.242 > 55 73 Nd 0.22222222222222 0.11111111111111 0.13997394338667 144.242 > 73 74 Nd 0.55555555555556 0.11111111111111 0.13997394338667 144.242 > 73 75 Nd 0.88888888888889 0.11111111111111 0.13997394338667 144.242 > 73 76 Nd 0.22222222222222 0.44444444444444 0.13997394338667 144.242 > 73 77 Nd 0.55555555555556 0.44444444444444 0.13997394338667 144.242 > 73 78 Nd 0.88888888888889 0.44444444444444 0.13997394338667 144.242 > 73 79 Nd 0.22222222222222 0.77777777777778 0.13997394338667 144.242 > 73 80 Nd 0.55555555555556 0.77777777777778 0.13997394338667 144.242 > 73 81 Nd 0.88888888888889 0.77777777777778 0.13997394338667 144.242 > 73 82 Nd 0.22222222222222 0.11111111111111 0.63997394338667 144.242 > 73 83 Nd 0.55555555555556 0.11111111111111 0.63997394338667 144.242 > 73 84 Nd 0.88888888888889 0.11111111111111 0.63997394338667 144.242 > 73 85 Nd 0.22222222222222 0.44444444444444 0.63997394338667 144.242 > 73 86 Nd 0.55555555555556 0.44444444444444 0.63997394338667 144.242 > 73 87 Nd 0.88888888888889 0.44444444444444 0.63997394338667 144.242 > 73 88 Nd 0.22222222222222 0.77777777777778 0.63997394338667 144.242 > 73 89 Nd 0.55555555555556 0.77777777777778 0.63997394338667 144.242 > 73 90 Nd 0.88888888888889 0.77777777777778 0.63997394338667 144.242 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.4304683 -0.0000000 0.0000000 0.0000000 5.4304683 0.0000000 0.0000000 0.0000000 5.3614453 -------------------------- Born effective charges -------------------------- 1 O -2.7657412 0.0000000 0.0000000 0.0000000 -2.7657412 0.0000000 0.0000000 0.0000000 -2.7713018 2 O -2.7657412 0.0000000 0.0000000 0.0000000 -2.7657412 0.0000000 0.0000000 0.0000000 -2.7713018 3 S -2.2561161 -0.0000000 0.0000000 -0.0000000 -2.2561161 0.0000000 0.0000000 0.0000000 -2.3778920 4 Nd 3.8937992 -0.0000000 0.0000000 0.0000000 3.8937992 0.0000000 0.0000000 0.0000000 3.9602478 5 Nd 3.8937992 -0.0000000 0.0000000 0.0000000 3.8937992 0.0000000 0.0000000 0.0000000 3.9602478 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 15 15 7 ] 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: 0.92, Number of G-points: 301, Lambda: 0.22 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/165) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 165 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 3.233 ( 0.000 0.000 0.000) 0.000 3.233 ( 0.000 0.000 0.000) 0.000 5.995 ( 0.000 0.000 0.000) 0.000 6.032 ( 0.000 0.000 0.000) 0.000 6.032 ( 0.000 0.000 0.000) 0.000 7.234 ( 0.000 0.000 0.000) 0.000 10.607 ( 0.000 0.000 0.000) 0.000 10.607 ( 0.000 0.000 0.000) 0.000 12.288 ( 0.000 0.000 0.000) 0.000 12.288 ( 0.000 0.000 0.000) 0.000 12.584 ( 0.000 0.000 0.000) 0.000 12.726 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/165) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( 21.430 12.373 -5.249) 25.296 0.660 ( 28.697 16.568 -2.825) 33.257 1.058 ( 46.473 26.831 4.055) 53.815 3.253 ( 1.764 1.019 0.881) 2.220 3.357 ( 10.684 6.169 -0.910) 12.371 5.939 ( -4.879 -2.817 0.150) 5.636 6.043 ( 0.983 0.567 0.091) 1.138 6.971 ( 1.345 0.777 0.605) 1.667 7.224 ( -0.915 -0.528 0.932) 1.409 10.584 ( -2.152 -1.243 1.088) 2.713 11.798 ( -26.698 -15.414 -3.159) 30.990 12.269 ( -1.573 -0.908 -1.011) 2.079 12.635 ( -7.798 -4.502 4.674) 10.146 13.018 ( 21.875 12.630 6.491) 26.080 14.840 ( 1.436 0.829 -7.918) 8.090 ======================= Grid point 2 (3/165) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 22.028 12.718 -4.820) 25.888 1.286 ( 26.581 15.347 -2.295) 30.779 2.090 ( 44.586 25.742 2.845) 51.563 3.311 ( 3.361 1.941 1.815) 4.285 3.691 ( 18.164 10.487 -1.689) 21.041 5.783 ( -8.625 -4.980 1.219) 10.034 6.077 ( 2.025 1.169 0.161) 2.344 7.008 ( 1.733 1.000 0.584) 2.084 7.192 ( -1.823 -1.052 2.761) 3.472 10.504 ( -5.086 -2.937 1.682) 6.109 11.215 ( -24.112 -13.921 -0.534) 27.848 12.227 ( -1.852 -1.069 -1.634) 2.691 12.390 ( -13.446 -7.763 5.649) 16.522 13.452 ( 16.196 9.351 7.513) 20.154 14.876 ( 1.562 0.902 -12.962) 13.087 ======================= Grid point 3 (4/165) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 22.033 12.721 -4.541) 25.844 1.854 ( 23.616 13.635 -1.640) 27.319 3.051 ( 39.875 23.022 -0.472) 46.046 3.402 ( 4.537 2.620 2.816) 5.948 4.147 ( 21.586 12.463 -1.797) 24.990 5.565 ( -10.254 -5.920 4.202) 12.563 6.134 ( 2.986 1.724 0.209) 3.455 7.040 ( 0.771 0.445 -0.261) 0.928 7.146 ( -1.982 -1.144 5.590) 6.041 10.347 ( -8.844 -5.106 1.479) 10.319 10.731 ( -18.391 -10.618 1.301) 21.276 12.047 ( -16.533 -9.545 4.587) 19.634 12.199 ( -0.347 -0.201 -1.598) 1.647 13.746 ( 9.935 5.736 7.564) 13.741 14.901 ( 0.489 0.283 -14.949) 14.959 ======================= Grid point 4 (5/165) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( 20.564 11.872 -4.527) 24.173 2.352 ( 20.530 11.853 -1.219) 23.738 3.511 ( 5.017 2.896 3.723) 6.886 3.838 ( 27.882 16.098 -8.040) 33.184 4.647 ( 22.566 13.029 0.179) 26.058 5.355 ( -7.082 -4.089 9.881) 12.825 6.208 ( 3.545 2.047 0.250) 4.101 7.026 ( -2.076 -1.198 2.732) 3.634 7.123 ( 0.186 0.107 4.059) 4.065 10.108 ( -12.016 -6.938 0.719) 13.894 10.390 ( -11.819 -6.824 2.006) 13.795 11.659 ( -17.490 -10.098 2.477) 20.347 12.217 ( 1.897 1.095 -1.067) 2.437 13.912 ( 5.027 2.902 7.420) 9.420 14.896 ( -0.971 -0.561 -14.841) 14.883 ======================= Grid point 5 (6/165) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.384 ( 17.048 9.843 -4.431) 20.178 2.786 ( 17.918 10.345 -1.253) 20.728 3.622 ( 4.619 2.667 4.113) 6.735 4.210 ( 4.124 2.381 -13.484) 14.300 5.154 ( 20.708 11.956 0.569) 23.918 5.324 ( 6.161 3.557 15.293) 16.867 6.289 ( 3.414 1.971 0.283) 3.952 6.964 ( -3.110 -1.796 5.879) 6.889 7.145 ( 1.468 0.848 0.916) 1.927 9.824 ( -12.641 -7.298 0.016) 14.597 10.193 ( -5.846 -3.375 2.045) 7.053 11.271 ( -16.538 -9.548 0.393) 19.100 12.278 ( 3.231 1.865 -0.510) 3.765 13.988 ( 2.031 1.173 6.888) 7.276 14.861 ( -1.946 -1.123 -13.001) 13.193 ======================= Grid point 6 (7/165) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.709 ( 11.374 6.567 -3.555) 13.606 3.167 ( 15.918 9.190 -1.441) 18.436 3.713 ( 3.301 1.906 3.417) 5.119 4.114 ( -9.761 -5.635 -7.205) 13.377 5.441 ( 8.188 4.727 1.591) 9.587 5.658 ( 16.454 9.500 8.062) 20.640 6.357 ( 2.502 1.444 0.254) 2.900 6.896 ( -2.715 -1.567 4.815) 5.745 7.184 ( 1.807 1.043 0.133) 2.091 9.564 ( -9.720 -5.612 -0.258) 11.227 10.117 ( -1.088 -0.628 1.831) 2.220 10.929 ( -13.247 -7.648 -0.915) 15.324 12.350 ( 2.888 1.667 -0.179) 3.339 14.015 ( 0.611 0.353 5.204) 5.252 14.816 ( -1.868 -1.079 -9.158) 9.409 ======================= Grid point 7 (8/165) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.885 ( 4.006 2.313 -1.412) 4.837 3.504 ( 13.509 7.799 -0.848) 15.622 3.765 ( 1.209 0.698 1.364) 1.952 3.852 ( -12.193 -7.040 -1.732) 14.186 5.573 ( 3.117 1.800 0.499) 3.634 5.921 ( 6.109 3.527 2.505) 7.486 6.397 ( 0.926 0.535 0.107) 1.075 6.850 ( -1.117 -0.645 1.746) 2.171 7.216 ( 0.849 0.490 0.029) 0.981 9.408 ( -3.668 -2.118 -0.135) 4.237 10.123 ( 0.820 0.474 0.938) 1.333 10.703 ( -5.807 -3.353 -0.750) 6.747 12.397 ( 1.140 0.658 -0.038) 1.317 14.022 ( 0.108 0.063 1.984) 1.988 14.784 ( -0.764 -0.441 -3.344) 3.458 ======================= Grid point 16 (9/165) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 12.911 22.362 0.000) 25.821 1.130 ( 15.833 27.424 0.000) 31.666 1.812 ( 25.964 44.970 0.000) 51.927 3.299 ( 2.040 3.534 0.000) 4.080 3.580 ( 9.296 16.101 0.000) 18.592 5.833 ( -4.490 -7.777 0.000) 8.980 6.065 ( 1.012 1.753 0.000) 2.025 6.997 ( 0.965 1.672 0.000) 1.931 7.203 ( -0.924 -1.600 0.000) 1.847 10.536 ( -2.168 -3.756 0.000) 4.337 11.368 ( -14.617 -25.317 0.000) 29.233 12.192 ( -3.323 -5.756 0.000) 6.647 12.495 ( -5.355 -9.276 0.000) 10.711 13.371 ( 11.152 19.315 0.000) 22.303 14.858 ( 0.488 0.845 0.000) 0.975 ======================= Grid point 17 (10/165) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( 16.629 20.680 -2.396) 26.645 1.667 ( 18.340 21.951 -1.092) 28.625 2.714 ( 32.075 35.973 0.597) 48.200 3.387 ( 2.911 5.690 1.395) 6.542 3.962 ( 15.991 16.645 -1.093) 23.108 5.646 ( -7.575 -8.735 1.546) 11.665 6.112 ( 2.050 2.466 0.104) 3.208 7.029 ( 1.046 0.941 0.044) 1.407 7.163 ( -1.622 -1.880 2.461) 3.496 10.428 ( -5.846 -4.991 0.902) 7.740 10.886 ( -15.766 -18.416 0.420) 24.246 12.034 ( -4.529 -14.855 1.139) 15.572 12.319 ( -7.090 -1.830 0.636) 7.350 13.702 ( 7.929 14.241 4.568) 16.928 14.868 ( 1.202 -1.775 -8.238) 8.512 ======================= Grid point 18 (11/165) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( 17.005 19.439 -3.235) 26.029 2.168 ( 17.737 17.578 -1.057) 24.994 3.478 ( 8.745 9.028 1.740) 12.689 3.579 ( 23.090 25.604 -2.596) 34.575 4.422 ( 19.451 15.137 -0.657) 24.655 5.428 ( -7.774 -7.594 5.470) 12.167 6.181 ( 2.787 3.171 0.167) 4.225 7.040 ( -0.500 -0.515 0.371) 0.807 7.122 ( -0.790 -1.225 4.372) 4.609 10.236 ( -10.138 -6.391 0.792) 12.010 10.499 ( -11.775 -12.439 1.378) 17.183 11.745 ( -9.697 -17.761 2.079) 20.342 12.246 ( -2.313 2.530 -0.653) 3.490 13.913 ( 2.965 10.226 6.622) 12.538 14.861 ( 1.427 -4.335 -12.205) 13.030 ======================= Grid point 19 (12/165) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.248 ( 15.035 17.530 -3.678) 23.385 2.611 ( 16.328 14.100 -0.967) 21.595 3.611 ( 2.807 6.883 3.566) 8.245 4.148 ( 12.239 14.703 -12.027) 22.598 4.912 ( 21.856 13.713 2.610) 25.934 5.290 ( -0.799 -1.938 11.026) 11.223 6.264 ( 2.873 3.608 0.215) 4.617 6.998 ( -2.749 -1.590 4.412) 5.436 7.123 ( 1.361 -0.192 1.524) 2.052 9.971 ( -12.679 -7.171 0.209) 14.568 10.245 ( -6.682 -7.639 1.743) 10.297 11.389 ( -12.120 -16.166 0.968) 20.228 12.272 ( 1.122 3.952 -0.624) 4.156 14.013 ( -0.506 6.813 7.312) 10.007 14.833 ( 1.134 -5.622 -12.958) 14.170 ======================= Grid point 20 (13/165) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.627 ( 10.710 14.596 -3.616) 18.461 2.999 ( 14.960 11.101 -1.008) 18.656 3.713 ( 1.717 5.773 3.522) 6.977 4.244 ( -7.394 2.224 -10.564) 13.085 5.351 ( 9.312 7.479 0.483) 11.953 5.435 ( 19.032 7.617 12.049) 23.778 6.343 ( 2.171 3.581 0.241) 4.195 6.929 ( -3.117 -1.780 5.145) 6.273 7.156 ( 2.232 0.511 0.232) 2.302 9.691 ( -11.816 -6.342 -0.197) 13.412 10.117 ( -1.833 -4.163 1.738) 4.869 11.038 ( -11.563 -13.578 -0.401) 17.839 12.345 ( 1.886 4.891 -0.337) 5.253 14.043 ( -1.810 3.919 6.484) 7.789 14.794 ( 0.806 -5.380 -10.868) 12.154 ======================= Grid point 21 (14/165) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.881 ( 4.231 10.738 -2.444) 11.797 3.332 ( 13.531 7.123 -0.721) 15.308 3.772 ( 0.080 2.054 1.830) 2.752 4.067 ( -13.787 3.420 -3.872) 14.723 5.523 ( 5.511 3.402 1.341) 6.614 5.794 ( 13.071 4.153 4.490) 14.432 6.402 ( 0.732 3.081 0.179) 3.172 6.867 ( -2.039 -1.435 3.052) 3.941 7.199 ( 1.767 0.660 0.071) 1.888 9.474 ( -7.253 -3.648 -0.222) 8.122 10.090 ( 1.694 -2.086 1.389) 3.025 10.755 ( -7.484 -9.730 -0.971) 12.314 12.415 ( 0.361 4.980 -0.140) 4.995 14.041 ( -1.519 1.917 3.876) 4.583 14.761 ( 0.976 -4.235 -6.225) 7.592 ======================= Grid point 22 (15/165) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.971 ( -3.606 6.246 0.000) 7.212 3.532 ( 2.584 -4.476 -0.000) 5.169 3.750 ( 0.118 -0.205 -0.000) 0.237 3.948 ( -8.119 14.062 -0.000) 16.237 5.589 ( 0.116 -0.200 -0.000) 0.231 5.927 ( 1.643 -2.846 0.000) 3.286 6.424 ( -1.223 2.118 0.000) 2.446 6.841 ( 0.186 -0.322 -0.000) 0.372 7.219 ( 0.076 -0.132 -0.000) 0.152 9.392 ( -0.229 0.396 -0.000) 0.458 10.103 ( 1.384 -2.397 -0.000) 2.768 10.634 ( 2.077 -3.597 0.000) 4.154 12.444 ( -2.274 3.939 0.000) 4.549 14.036 ( -0.802 1.389 0.000) 1.604 14.748 ( 1.853 -3.209 -0.000) 3.705 ======================= Grid point 33 (16/165) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( 13.534 23.442 0.000) 27.068 2.104 ( 12.739 22.065 0.000) 25.478 3.405 ( 15.838 27.431 0.000) 31.675 3.552 ( 9.632 16.684 0.000) 19.265 4.322 ( 11.406 19.756 0.000) 22.812 5.458 ( -5.724 -9.915 0.000) 11.448 6.173 ( 2.192 3.796 0.000) 4.384 7.039 ( -0.003 -0.006 0.000) 0.007 7.124 ( -1.092 -1.891 0.000) 2.183 10.297 ( -4.994 -8.649 0.000) 9.987 10.539 ( -9.365 -16.220 0.000) 18.729 11.724 ( -9.525 -16.498 0.000) 19.051 12.287 ( -0.561 -0.972 0.000) 1.122 13.954 ( 6.208 10.752 0.000) 12.416 14.814 ( -2.027 -3.510 0.000) 4.053 ======================= Grid point 34 (17/165) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.201 ( 13.636 21.700 -1.372) 25.665 2.519 ( 13.003 17.946 -0.402) 22.165 3.631 ( 3.700 7.462 1.398) 8.446 4.113 ( 15.456 26.264 -5.057) 30.891 4.721 ( 15.668 14.965 1.672) 21.731 5.295 ( -3.291 -4.985 3.950) 7.161 6.257 ( 2.722 4.476 0.074) 5.239 7.021 ( -1.580 -1.461 1.464) 2.603 7.102 ( 0.349 -0.678 0.931) 1.203 10.086 ( -9.328 -9.149 0.128) 13.067 10.270 ( -6.760 -10.417 0.703) 12.438 11.393 ( -9.476 -17.862 0.482) 20.226 12.296 ( 0.680 3.053 -0.283) 3.140 14.109 ( 0.464 9.157 4.543) 10.233 14.743 ( 0.252 -7.319 -6.852) 10.030 ======================= Grid point 35 (18/165) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.613 ( 11.000 19.066 -2.253) 22.127 2.892 ( 12.241 14.555 -0.346) 19.021 3.741 ( 1.837 5.049 2.101) 5.769 4.410 ( -3.231 12.725 -10.732) 16.957 5.159 ( 20.798 9.898 7.778) 24.311 5.305 ( 4.855 4.603 4.025) 7.808 6.347 ( 2.381 4.745 0.129) 5.310 6.962 ( -2.899 -2.316 3.441) 5.060 7.124 ( 2.040 0.650 0.139) 2.146 9.821 ( -11.196 -8.306 -0.105) 13.942 10.105 ( -3.063 -6.338 1.070) 7.121 11.061 ( -9.372 -16.809 -0.003) 19.246 12.366 ( 2.131 5.813 -0.349) 6.201 14.153 ( -4.196 6.975 7.104) 10.804 14.689 ( 2.785 -8.669 -9.997) 13.522 ======================= Grid point 36 (19/165) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.932 ( 6.017 15.887 -2.653) 17.194 3.211 ( 10.528 10.439 0.374) 14.831 3.784 ( 0.058 0.271 1.140) 1.173 4.366 ( -12.336 11.413 -5.816) 17.784 5.452 ( 7.594 3.198 4.608) 9.441 5.581 ( 16.290 6.197 2.943) 17.676 6.424 ( 1.229 4.539 0.149) 4.705 6.888 ( -2.616 -2.651 2.927) 4.737 7.174 ( 2.249 1.520 0.121) 2.718 9.571 ( -9.218 -5.959 -0.208) 10.979 10.039 ( 0.696 -3.506 1.153) 3.756 10.763 ( -7.399 -14.122 -0.649) 15.956 12.465 ( 1.371 7.254 -0.279) 7.388 14.123 ( -4.949 3.934 5.726) 8.530 14.666 ( 3.524 -7.332 -7.900) 11.340 ======================= Grid point 37 (20/165) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.113 ( -1.545 12.490 -1.412) 12.664 3.432 ( 6.639 2.895 0.876) 7.296 3.755 ( -1.358 -2.238 -0.365) 2.643 4.285 ( -12.528 16.843 -1.273) 21.030 5.565 ( 3.031 0.852 1.071) 3.326 5.816 ( 8.312 -1.896 1.352) 8.632 6.471 ( -0.696 3.826 0.068) 3.889 6.834 ( -0.626 -2.045 1.093) 2.402 7.216 ( 0.755 1.168 0.080) 1.393 9.418 ( -3.575 -2.184 -0.098) 4.190 10.043 ( 2.321 -2.418 0.641) 3.413 10.563 ( -1.323 -9.575 -0.522) 9.680 12.536 ( -1.660 6.941 -0.116) 7.137 14.084 ( -2.883 2.544 2.082) 4.372 14.660 ( 3.301 -5.941 -2.863) 7.375 ======================= Grid point 49 (21/165) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.614 ( 11.494 19.908 0.000) 22.988 2.863 ( 9.899 17.145 0.000) 19.797 3.748 ( 2.290 3.966 0.000) 4.580 4.534 ( 8.397 14.544 0.000) 16.794 4.994 ( 7.730 13.389 0.000) 15.460 5.288 ( 3.127 5.416 0.000) 6.254 6.351 ( 2.836 4.912 0.000) 5.672 6.976 ( -1.843 -3.193 0.000) 3.687 7.108 ( 0.873 1.512 0.000) 1.746 9.880 ( -6.726 -11.650 0.000) 13.452 10.100 ( -3.948 -6.838 0.000) 7.896 11.053 ( -9.693 -16.789 0.000) 19.386 12.378 ( 3.092 5.356 0.000) 6.185 14.252 ( 2.865 4.963 0.000) 5.731 14.595 ( -4.053 -7.021 0.000) 8.107 ======================= Grid point 50 (22/165) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.963 ( 8.723 15.977 -1.270) 18.247 3.180 ( 8.496 14.824 0.541) 17.095 3.778 ( -0.199 -1.245 0.259) 1.288 4.668 ( -6.137 13.596 -4.929) 15.710 5.268 ( 13.854 3.335 6.146) 15.518 5.468 ( 7.181 9.156 -0.497) 11.647 6.442 ( 2.190 4.816 0.052) 5.291 6.901 ( -2.649 -3.886 1.200) 4.854 7.157 ( 2.103 2.726 0.075) 3.444 9.648 ( -7.927 -9.135 -0.084) 12.095 10.007 ( -1.059 -3.512 0.438) 3.694 10.743 ( -7.963 -15.453 -0.204) 17.385 12.499 ( 3.317 7.569 -0.163) 8.265 14.274 ( -6.408 5.253 6.319) 10.420 14.511 ( 4.172 -9.169 -7.187) 12.375 ======================= Grid point 51 (23/165) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.220 ( 4.887 12.859 -2.665) 14.012 3.406 ( 2.812 9.459 2.911) 10.289 3.739 ( -0.328 -3.775 -0.961) 3.909 4.667 ( -11.196 17.886 -2.643) 21.266 5.483 ( 8.789 0.095 4.022) 9.666 5.651 ( 7.776 0.590 -0.439) 7.811 6.513 ( 0.693 4.433 0.045) 4.487 6.823 ( -1.594 -3.826 0.986) 4.261 7.217 ( 1.362 2.696 0.132) 3.024 9.459 ( -5.245 -5.298 -0.086) 7.455 9.991 ( 1.490 -1.091 0.570) 1.933 10.497 ( -4.116 -12.855 -0.453) 13.505 12.617 ( 1.023 7.867 -0.182) 7.935 14.190 ( -6.455 2.950 3.901) 8.099 14.522 ( 5.290 -7.085 -4.555) 9.946 ======================= Grid point 52 (24/165) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.348 ( -6.132 10.620 0.000) 12.263 3.453 ( -0.140 0.242 -0.000) 0.280 3.720 ( 0.863 -1.495 -0.000) 1.727 4.657 ( -11.533 19.975 -0.000) 23.065 5.559 ( 0.905 -1.568 0.000) 1.810 5.722 ( 4.242 -7.348 -0.000) 8.485 6.543 ( -1.939 3.359 0.000) 3.878 6.788 ( 1.467 -2.542 0.000) 2.935 7.244 ( -0.883 1.530 -0.000) 1.766 9.386 ( 0.630 -1.091 -0.000) 1.260 10.008 ( 0.557 -0.965 -0.000) 1.115 10.389 ( 4.612 -7.988 0.000) 9.224 12.667 ( -3.449 5.974 0.000) 6.898 14.146 ( -2.328 4.033 0.000) 4.657 14.533 ( 3.981 -6.895 -0.000) 7.961 ======================= Grid point 66 (25/165) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.229 ( 6.617 11.460 0.000) 13.233 3.452 ( 6.881 11.919 0.000) 13.763 3.714 ( -2.562 -4.437 0.000) 5.124 4.907 ( 5.526 9.572 0.000) 11.052 5.341 ( 2.855 4.945 0.000) 5.710 5.597 ( 2.001 3.466 0.000) 4.003 6.530 ( 2.335 4.045 0.000) 4.671 6.817 ( -2.506 -4.340 0.000) 5.011 7.219 ( 1.854 3.211 0.000) 3.708 9.480 ( -4.348 -7.532 0.000) 8.697 9.974 ( 0.099 0.171 0.000) 0.198 10.466 ( -7.300 -12.644 0.000) 14.600 12.648 ( 4.080 7.066 0.000) 8.159 14.341 ( -2.758 -4.777 0.000) 5.516 14.361 ( 0.378 0.655 0.000) 0.756 ======================= Grid point 67 (26/165) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.420 ( 4.867 7.693 -1.526) 9.230 3.558 ( -6.470 4.319 3.187) 8.406 3.673 ( 3.462 -1.670 -1.776) 4.234 5.018 ( -7.223 16.900 -0.916) 18.402 5.470 ( 8.824 -0.987 2.059) 9.114 5.597 ( -0.244 -6.022 -0.999) 6.109 6.595 ( 0.368 3.907 -0.014) 3.924 6.745 ( -0.626 -4.027 0.152) 4.078 7.267 ( 0.392 2.112 0.028) 2.148 9.373 ( -1.531 -3.241 -0.011) 3.584 10.005 ( 1.087 2.661 0.153) 2.879 10.268 ( -1.676 -10.365 -0.143) 10.500 12.752 ( 0.397 5.301 -0.041) 5.316 14.243 ( -4.803 2.696 1.335) 5.668 14.397 ( 4.359 -5.579 -1.407) 7.219 ======================= Grid point 82 (27/165) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.535 ( -2.167 -3.754 0.000) 4.335 3.535 ( 2.167 3.754 0.000) 4.335 3.685 ( -0.000 -0.000 0.000) 0.000 5.240 ( -0.000 -0.000 0.000) 0.000 5.470 ( -1.516 -2.625 0.000) 3.031 5.470 ( 1.516 2.625 0.000) 3.031 6.669 ( -1.873 -3.243 0.000) 3.745 6.669 ( 1.873 3.243 0.000) 3.745 7.289 ( -0.000 -0.000 0.000) 0.000 9.341 ( -0.000 -0.000 0.000) 0.000 10.098 ( -3.394 -5.878 0.000) 6.788 10.098 ( 3.394 5.878 0.000) 6.788 12.806 ( -0.000 -0.000 0.000) 0.000 14.305 ( -1.904 -3.297 0.000) 3.807 14.305 ( 1.904 3.297 0.000) 3.807 ======================= Grid point 241 (28/165) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 0.000 0.000 32.109) 32.109 0.695 ( 0.000 -0.000 32.109) 32.109 1.108 ( -0.000 0.000 51.558) 51.558 3.162 ( 0.000 0.000 -6.617) 6.617 3.162 ( 0.000 -0.000 -6.617) 6.617 5.808 ( -0.000 0.000 -17.068) 17.068 6.023 ( -0.000 0.000 -0.791) 0.791 6.023 ( 0.000 -0.000 -0.791) 0.791 9.346 ( -0.000 0.000 4.249) 4.249 10.632 ( 0.000 -0.000 2.198) 2.198 10.632 ( 0.000 0.000 2.198) 2.198 12.269 ( 0.000 0.000 -1.694) 1.694 12.269 ( 0.000 -0.000 -1.694) 1.694 12.712 ( 0.000 -0.000 -1.183) 1.183 15.744 ( -0.000 0.000 0.805) 0.805 ======================= Grid point 242 (29/165) ======================= q-point: ( 0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 10.195 5.886 25.501) 28.087 0.819 ( 14.515 8.380 23.212) 28.631 1.613 ( 33.363 19.262 35.955) 52.696 3.203 ( 2.758 1.592 -5.605) 6.446 3.271 ( 10.138 5.853 -7.106) 13.694 5.763 ( -3.343 -1.930 -15.751) 16.217 6.035 ( 1.010 0.583 -0.776) 1.401 6.314 ( 18.125 10.464 -16.319) 26.539 8.184 ( -43.917 -25.355 32.079) 60.005 10.626 ( -1.641 -0.947 2.668) 3.272 11.415 ( 6.813 3.934 -19.257) 20.802 12.234 ( -2.048 -1.182 -2.109) 3.169 12.357 ( 6.558 3.786 -10.206) 12.709 12.977 ( 25.294 14.603 -3.142) 29.375 15.297 ( -26.179 -15.114 19.868) 36.173 ======================= Grid point 243 (30/165) ======================= q-point: ( 0.13 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 17.158 9.906 15.446) 25.122 1.288 ( 24.009 13.861 7.133) 28.626 2.405 ( 35.052 20.237 21.399) 45.783 3.286 ( 4.591 2.651 -4.207) 6.768 3.601 ( 18.618 10.749 -6.083) 22.342 5.669 ( -4.674 -2.698 -11.399) 12.612 6.069 ( 1.998 1.154 -0.850) 2.459 6.671 ( 12.884 7.439 -16.668) 22.342 7.541 ( -17.617 -10.171 14.813) 25.165 10.549 ( -5.319 -3.071 2.347) 6.575 11.193 ( -16.959 -9.791 -0.403) 19.587 12.188 ( -1.693 -0.977 -1.791) 2.652 12.324 ( -8.415 -4.858 -8.690) 13.036 13.589 ( 23.224 13.409 0.828) 26.830 14.843 ( -13.765 -7.947 9.553) 18.545 ======================= Grid point 244 (31/165) ======================= q-point: ( 0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( 19.104 11.029 8.497) 23.639 1.829 ( 23.148 13.364 1.424) 26.766 3.139 ( 28.833 16.647 5.389) 33.727 3.407 ( 5.978 3.452 -2.391) 7.306 4.092 ( 24.361 14.065 -1.711) 28.182 5.570 ( -3.580 -2.067 -3.675) 5.531 6.125 ( 2.932 1.693 -0.989) 3.527 6.897 ( 7.194 4.154 -10.181) 13.140 7.269 ( -7.689 -4.439 3.525) 9.553 10.380 ( -9.614 -5.551 1.450) 11.196 10.798 ( -16.804 -9.702 4.785) 19.985 12.040 ( -15.712 -9.071 -5.018) 18.824 12.170 ( 0.254 0.147 -0.979) 1.022 13.983 ( 12.141 7.009 10.333) 17.415 14.637 ( -5.424 -3.131 -6.229) 8.833 ======================= Grid point 245 (32/165) ======================= q-point: ( 0.27 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.943 ( 18.256 10.540 3.367) 21.347 2.316 ( 19.847 11.459 -1.250) 22.952 3.549 ( 6.433 3.714 -0.266) 7.433 3.670 ( 17.645 10.187 -8.526) 22.087 4.668 ( 25.474 14.707 2.772) 29.545 5.533 ( 0.955 0.551 5.845) 5.948 6.199 ( 3.503 2.023 -1.134) 4.201 6.996 ( 1.737 1.003 -5.476) 5.831 7.166 ( -1.808 -1.044 0.033) 2.088 10.124 ( -12.688 -7.325 0.673) 14.666 10.462 ( -12.612 -7.281 4.402) 15.213 11.650 ( -18.134 -10.470 -3.364) 21.208 12.201 ( 2.416 1.395 -0.315) 2.807 14.163 ( 4.262 2.460 15.080) 15.862 14.566 ( -1.255 -0.725 -14.774) 14.845 ======================= Grid point 246 (33/165) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.326 ( 15.377 8.878 -0.780) 17.774 2.728 ( 16.758 9.675 -3.772) 19.714 3.687 ( 5.558 3.209 1.819) 6.671 3.930 ( 5.552 3.206 -11.888) 13.507 5.173 ( 17.746 10.245 1.705) 20.562 5.645 ( 9.395 5.424 13.062) 16.980 6.278 ( 3.379 1.951 -1.238) 4.094 7.000 ( -0.882 -0.509 -3.652) 3.792 7.155 ( 0.237 0.137 1.129) 1.162 9.830 ( -12.820 -7.402 0.511) 14.812 10.238 ( -7.157 -4.132 1.955) 8.492 11.244 ( -17.401 -10.046 -2.844) 20.293 12.270 ( 3.411 1.969 -0.177) 3.942 14.195 ( -0.924 -0.534 11.505) 11.555 14.571 ( 1.528 0.882 -12.794) 12.915 ======================= Grid point 247 (34/165) ======================= q-point: ( 0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.626 ( 10.922 6.306 -3.765) 13.161 3.083 ( 14.799 8.544 -6.396) 18.246 3.789 ( 3.239 1.870 3.346) 5.018 3.945 ( -3.378 -1.950 -6.941) 7.962 5.459 ( 8.512 4.915 0.659) 9.851 5.905 ( 11.063 6.387 12.727) 18.032 6.345 ( 2.408 1.390 -1.324) 3.080 6.961 ( -2.509 -1.449 -0.266) 2.910 7.170 ( 1.002 0.579 -0.048) 1.158 9.571 ( -9.489 -5.478 0.879) 10.992 10.135 ( -2.204 -1.273 -0.276) 2.560 10.886 ( -13.641 -7.876 -2.866) 16.010 12.343 ( 2.857 1.649 -0.399) 3.323 14.144 ( -3.156 -1.822 5.468) 6.571 14.628 ( 3.389 1.957 -6.820) 7.863 ======================= Grid point 248 (35/165) ======================= q-point: ( 0.47 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.811 ( 5.297 3.058 -4.937) 7.860 3.393 ( 11.742 6.779 -9.628) 16.630 3.820 ( -6.129 -3.539 -0.038) 7.077 3.825 ( -0.213 -0.123 3.760) 3.768 5.583 ( 2.516 1.453 0.410) 2.934 6.061 ( 1.881 1.086 9.574) 9.817 6.381 ( 0.758 0.438 -1.440) 1.685 6.898 ( -2.790 -1.611 1.840) 3.710 7.189 ( 0.358 0.207 -1.841) 1.887 9.422 ( -3.355 -1.937 1.356) 4.104 10.112 ( -0.759 -0.438 -1.839) 2.038 10.666 ( -4.832 -2.790 -2.645) 6.175 12.390 ( 1.125 0.650 -0.620) 1.440 14.067 ( -3.342 -1.929 1.874) 4.290 14.720 ( 4.773 2.755 -2.183) 5.927 ======================= Grid point 249 (36/165) ======================= q-point: (-0.47 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.859 ( -1.176 -0.679 -3.631) 3.876 3.441 ( -8.904 -5.141 -6.881) 12.372 3.779 ( -3.759 -2.170 2.514) 5.016 3.859 ( 11.209 6.471 -0.426) 12.950 5.567 ( -4.097 -2.366 -0.012) 4.731 5.974 ( -9.584 -5.533 6.960) 13.073 6.378 ( -1.074 -0.620 -1.556) 1.990 6.843 ( -1.979 -1.143 1.050) 2.515 7.178 ( -1.310 -0.756 -3.245) 3.580 9.427 ( 3.750 2.165 1.518) 4.589 10.079 ( -1.720 -0.993 -2.852) 3.476 10.692 ( 6.646 3.837 -1.806) 7.884 12.391 ( -0.984 -0.568 -0.573) 1.272 14.000 ( -2.517 -1.453 0.124) 2.909 14.839 ( 5.572 3.217 1.391) 6.583 ======================= Grid point 250 (37/165) ======================= q-point: (-0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.754 ( -8.166 -4.715 0.268) 9.433 3.156 ( -14.874 -8.588 -2.200) 17.316 3.667 ( -5.833 -3.368 -0.523) 6.756 4.157 ( 13.157 7.596 -4.186) 15.758 5.395 ( -11.128 -6.425 -1.011) 12.889 5.645 ( -18.686 -10.789 5.999) 22.396 6.336 ( -2.541 -1.467 -1.601) 3.342 6.813 ( -0.470 -0.271 -2.150) 2.217 7.134 ( -2.462 -1.422 -4.474) 5.301 9.581 ( 9.415 5.436 1.186) 10.936 10.071 ( 1.649 0.952 -2.174) 2.889 10.920 ( 12.555 7.249 -1.786) 14.607 12.350 ( -2.502 -1.445 -0.175) 2.895 13.954 ( -1.663 -0.960 -0.470) 1.977 14.964 ( 5.355 3.092 4.241) 7.498 ======================= Grid point 251 (38/165) ======================= q-point: (-0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.495 ( -14.465 -8.351 5.406) 17.556 2.790 ( -17.413 -10.053 -0.308) 20.109 3.530 ( -6.016 -3.473 -4.025) 8.028 4.352 ( -0.451 -0.260 -5.422) 5.447 5.071 ( -17.019 -9.826 0.060) 19.652 5.223 ( -14.336 -8.277 3.331) 16.885 6.268 ( -3.356 -1.938 -1.546) 4.172 6.832 ( 2.360 1.363 -5.268) 5.932 7.070 ( -3.244 -1.873 -6.027) 7.096 9.829 ( 11.989 6.922 0.482) 13.853 10.168 ( 7.136 4.120 0.075) 8.241 11.231 ( 14.620 8.441 -3.097) 17.163 12.289 ( -2.669 -1.541 0.460) 3.116 13.917 ( -1.915 -1.106 -0.119) 2.215 15.072 ( 4.001 2.310 6.240) 7.764 ======================= Grid point 252 (39/165) ======================= q-point: (-0.27 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.119 ( -18.344 -10.591 10.212) 23.515 2.367 ( -20.134 -11.624 0.926) 23.267 3.401 ( -5.309 -3.065 -6.319) 8.804 3.968 ( -29.922 -17.275 0.836) 34.561 4.640 ( -21.080 -12.171 1.011) 24.363 5.182 ( 7.926 4.576 -4.998) 10.428 6.190 ( -3.440 -1.986 -1.409) 4.215 6.923 ( 4.645 2.682 -6.136) 8.149 6.988 ( -2.998 -1.731 -7.870) 8.598 10.098 ( 11.335 6.544 -0.221) 13.090 10.399 ( 13.363 7.715 3.177) 15.754 11.566 ( 14.738 8.509 -5.726) 17.955 12.240 ( -1.412 -0.815 1.009) 1.917 13.851 ( -4.323 -2.496 0.915) 5.075 15.140 ( 1.943 1.122 7.395) 7.728 ======================= Grid point 253 (40/165) ======================= q-point: (-0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( -19.331 -11.161 14.845) 26.807 1.875 ( -23.502 -13.569 1.731) 27.193 3.189 ( -36.991 -21.356 10.127) 43.897 3.293 ( -4.260 -2.460 -7.308) 8.809 4.143 ( -22.254 -12.848 -1.592) 25.746 5.408 ( 10.380 5.993 -9.773) 15.465 6.117 ( -2.869 -1.656 -1.226) 3.532 6.840 ( -7.333 -4.233 -12.991) 15.506 7.135 ( 11.314 6.532 0.324) 13.069 10.326 ( 8.657 4.998 -0.416) 10.005 10.769 ( 19.144 11.053 5.428) 22.762 11.886 ( 13.341 7.702 -9.254) 17.970 12.229 ( 0.346 0.200 1.032) 1.106 13.701 ( -9.437 -5.448 1.872) 11.056 15.163 ( 0.396 0.229 8.465) 8.477 ======================= Grid point 254 (41/165) ======================= q-point: (-0.13 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( -17.851 -10.306 20.269) 28.908 1.312 ( -25.756 -14.870 4.260) 30.044 2.348 ( -36.680 -21.177 22.380) 47.904 3.211 ( -2.857 -1.649 -7.525) 8.216 3.665 ( -19.256 -11.118 -3.826) 22.562 5.618 ( 7.868 4.542 -13.582) 16.341 6.063 ( -1.908 -1.101 -1.039) 2.436 6.628 ( -11.662 -6.733 -17.527) 22.103 7.478 ( 20.296 11.718 13.422) 27.007 10.487 ( 5.639 3.255 0.152) 6.513 11.230 ( 20.031 11.565 2.420) 23.256 12.146 ( 8.819 5.091 -13.053) 16.555 12.249 ( 1.210 0.699 0.343) 1.439 13.404 ( -17.259 -9.965 0.877) 19.948 15.187 ( 2.929 1.691 12.096) 12.560 ======================= Grid point 255 (42/165) ======================= q-point: (-0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( -17.345 -10.014 18.624) 27.349 0.902 ( -13.579 -7.840 27.110) 31.318 1.569 ( -31.061 -17.933 37.138) 51.630 3.166 ( -1.117 -0.645 -7.266) 7.379 3.307 ( -11.714 -6.763 -5.528) 14.612 5.755 ( 4.242 2.449 -16.091) 16.820 6.032 ( -0.876 -0.506 -0.885) 1.344 6.302 ( -16.866 -9.738 -15.965) 25.183 8.170 ( 45.519 26.281 32.203) 61.642 10.585 ( 3.159 1.824 1.202) 3.841 11.478 ( -9.381 -5.416 -18.861) 21.750 12.235 ( -0.298 -0.172 -9.801) 9.808 12.272 ( 0.590 0.341 -0.739) 1.006 12.945 ( -19.883 -11.479 -1.371) 22.999 15.387 ( 16.802 9.701 17.507) 26.132 ======================= Grid point 257 (43/165) ======================= q-point: ( 0.07 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 4.544 21.590 18.123) 28.552 1.152 ( 12.856 23.562 9.825) 28.582 2.158 ( 22.821 33.964 25.751) 48.347 3.231 ( 4.727 2.400 -6.336) 8.261 3.522 ( 7.325 18.025 -5.198) 20.139 5.679 ( -2.030 -6.529 -13.681) 15.294 6.056 ( 1.214 1.640 -0.860) 2.214 6.570 ( 9.290 13.033 -18.107) 24.167 7.636 ( -11.693 -24.448 18.864) 33.019 10.552 ( -0.107 -5.494 1.345) 5.657 11.321 ( -11.498 -14.999 -2.028) 19.008 12.148 ( -2.439 -7.246 -4.381) 8.811 12.347 ( 1.913 -3.907 -8.152) 9.240 13.367 ( 19.020 19.974 -1.120) 27.604 15.078 ( -16.812 -4.770 14.080) 22.442 ======================= Grid point 258 (44/165) ======================= q-point: ( 0.13 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( 10.732 21.194 12.575) 26.879 1.649 ( 17.576 21.733 2.217) 28.039 2.885 ( 25.139 27.638 11.706) 39.152 3.357 ( 5.708 4.958 -4.144) 8.621 3.904 ( 15.927 19.300 -3.132) 25.219 5.574 ( -2.085 -6.785 -7.863) 10.593 6.104 ( 2.075 2.455 -0.857) 3.326 6.817 ( 7.867 6.881 -13.035) 16.708 7.315 ( -6.471 -11.560 5.953) 14.524 10.452 ( -5.039 -6.499 1.133) 8.301 10.936 ( -13.953 -16.215 4.479) 21.856 12.004 ( -2.784 -15.249 -3.797) 15.959 12.273 ( -5.045 -0.894 -4.014) 6.509 13.825 ( 16.191 10.241 4.020) 19.575 14.801 ( -14.073 1.998 3.015) 14.531 ======================= Grid point 259 (45/165) ======================= q-point: ( 0.20 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.835 ( 12.780 20.265 7.018) 24.965 2.140 ( 17.199 17.594 -0.373) 24.607 3.464 ( 13.527 11.004 -3.281) 17.743 3.543 ( 10.368 15.352 -2.498) 18.693 4.421 ( 22.090 18.852 1.971) 29.108 5.498 ( 0.619 -5.127 0.694) 5.211 6.173 ( 2.710 3.217 -0.940) 4.311 6.962 ( 3.748 2.169 -7.201) 8.403 7.167 ( -1.618 -5.206 -0.138) 5.454 10.253 ( -10.217 -7.329 0.579) 12.587 10.569 ( -11.660 -13.177 5.112) 18.323 11.734 ( -9.074 -18.223 -3.150) 20.599 12.223 ( -1.697 2.974 -1.267) 3.651 14.112 ( 8.496 6.145 9.395) 14.078 14.630 ( -8.197 0.892 -7.034) 10.838 ======================= Grid point 260 (46/165) ======================= q-point: ( 0.27 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.235 ( 11.587 18.479 2.575) 21.963 2.569 ( 15.300 14.033 -2.474) 20.908 3.650 ( 5.133 6.053 -0.207) 7.939 3.884 ( 7.322 11.795 -11.987) 18.342 4.969 ( 20.694 15.558 3.401) 26.112 5.524 ( 7.140 -1.273 9.349) 11.832 6.254 ( 2.787 3.659 -1.054) 4.719 6.994 ( 0.444 -1.313 -4.845) 5.039 7.141 ( 1.053 -1.106 0.312) 1.559 9.978 ( -12.893 -7.587 0.331) 14.963 10.297 ( -7.378 -9.084 2.983) 12.077 11.373 ( -12.780 -16.378 -2.488) 20.923 12.261 ( 1.466 4.201 -0.311) 4.460 14.238 ( -0.176 4.968 13.088) 14.000 14.542 ( -0.806 -2.315 -13.402) 13.624 ======================= Grid point 261 (47/165) ======================= q-point: ( 0.33 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.573 ( 8.258 15.628 -1.074) 17.708 2.938 ( 13.577 11.667 -4.597) 18.482 3.772 ( 3.039 4.075 1.542) 5.312 4.007 ( -2.138 6.026 -9.920) 11.803 5.358 ( 10.860 8.338 0.813) 13.716 5.729 ( 14.604 2.875 13.067) 19.807 6.333 ( 2.082 3.609 -1.149) 4.322 6.972 ( -0.932 -2.384 -2.397) 3.507 7.157 ( 1.190 0.355 0.900) 1.534 9.695 ( -11.670 -6.439 0.514) 13.339 10.144 ( -2.607 -5.201 0.604) 5.849 11.006 ( -12.496 -13.491 -2.397) 18.544 12.338 ( 1.921 4.924 -0.238) 5.291 14.214 ( -5.450 1.889 8.097) 9.941 14.560 ( 4.603 -1.842 -9.331) 10.566 ======================= Grid point 262 (48/165) ======================= q-point: ( 0.40 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.811 ( 3.628 11.990 -3.528) 13.014 3.259 ( 11.951 9.021 -6.426) 16.295 3.814 ( -0.253 -1.380 1.518) 2.067 3.977 ( -7.637 7.625 -2.914) 11.178 5.540 ( 4.911 3.143 0.428) 5.847 5.970 ( 9.577 0.235 10.386) 14.129 6.389 ( 0.566 3.071 -1.241) 3.360 6.918 ( -2.023 -2.817 0.637) 3.526 7.184 ( 0.866 0.961 -0.564) 1.411 9.483 ( -6.861 -3.633 0.974) 7.824 10.095 ( 0.669 -2.732 -0.976) 2.977 10.715 ( -7.630 -9.233 -2.565) 12.249 12.408 ( 0.326 4.938 -0.494) 4.974 14.126 ( -5.192 -0.381 3.136) 6.078 14.641 ( 5.945 -0.504 -3.959) 7.161 ======================= Grid point 263 (49/165) ======================= q-point: ( 0.47 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.925 ( -2.055 8.145 -3.837) 9.235 3.456 ( 2.322 -1.122 -7.416) 7.852 3.776 ( 0.550 -0.197 2.339) 2.410 3.942 ( -6.712 11.970 0.278) 13.726 5.589 ( -0.581 -1.031 0.005) 1.184 6.016 ( -1.491 -5.366 7.585) 9.410 6.407 ( -1.445 2.082 -1.402) 2.896 6.861 ( -1.695 -2.050 1.374) 2.993 7.193 ( -0.781 0.211 -2.010) 2.166 9.407 ( 0.102 0.318 1.314) 1.355 10.077 ( -0.284 -2.908 -2.205) 3.661 10.612 ( 3.205 -2.704 -2.034) 4.661 12.437 ( -2.191 4.025 -0.606) 4.623 14.043 ( -3.767 -0.529 0.687) 3.865 14.747 ( 6.840 -0.167 -0.194) 6.845 ======================= Grid point 265 (50/165) ======================= q-point: (-0.47 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.894 ( -8.704 3.950 -1.348) 9.653 3.302 ( -11.289 -7.656 -3.462) 14.073 3.761 ( -5.075 0.035 1.045) 5.182 4.078 ( 6.452 14.491 -3.032) 16.150 5.495 ( -7.156 -5.063 -0.759) 8.799 5.817 ( -12.784 -9.853 6.115) 17.260 6.382 ( -3.170 0.958 -1.518) 3.643 6.825 ( -0.969 -0.568 -0.569) 1.259 7.162 ( -2.269 -0.868 -3.325) 4.118 9.491 ( 6.820 4.203 1.237) 8.106 10.045 ( 0.624 -2.136 -2.513) 3.356 10.750 ( 12.200 1.831 -1.399) 12.416 12.413 ( -4.269 2.451 -0.360) 4.936 13.991 ( -2.584 0.733 -0.582) 2.749 14.864 ( 7.387 -0.892 2.904) 7.988 ======================= Grid point 266 (51/165) ======================= q-point: (-0.40 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.705 ( -15.360 -0.610 3.184) 15.698 2.991 ( -16.036 -7.623 -1.382) 17.810 3.645 ( -8.169 0.765 -2.383) 8.543 4.326 ( 6.186 8.727 -5.401) 11.983 5.247 ( -13.977 -8.588 -1.165) 16.446 5.431 ( -18.929 -9.826 5.792) 22.100 6.324 ( -4.225 0.097 -1.489) 4.480 6.822 ( 0.529 1.234 -3.883) 4.108 7.106 ( -2.889 -1.308 -4.569) 5.562 9.702 ( 11.039 6.714 0.729) 12.941 10.083 ( 5.278 0.379 -1.135) 5.412 11.022 ( 16.188 3.072 -1.827) 16.578 12.350 ( -4.824 1.051 0.127) 4.939 13.965 ( -2.571 2.383 -0.911) 3.622 14.972 ( 7.136 -2.599 5.260) 9.239 ======================= Grid point 267 (52/165) ======================= q-point: (-0.33 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.375 ( -20.217 -4.207 7.740) 22.053 2.616 ( -19.642 -7.285 0.059) 20.950 3.514 ( -8.401 1.362 -5.244) 9.996 4.269 ( -18.659 -7.965 -5.373) 20.987 4.884 ( -19.243 -8.575 3.874) 21.421 5.154 ( -2.382 1.399 -1.170) 3.000 6.246 ( -4.571 -0.388 -1.338) 4.779 6.875 ( 3.501 2.819 -5.864) 7.388 7.039 ( -3.739 -0.987 -6.303) 7.395 9.970 ( 11.873 7.179 0.005) 13.875 10.240 ( 11.318 3.120 1.591) 11.848 11.339 ( 17.586 2.707 -3.404) 18.116 12.284 ( -3.592 0.668 0.468) 3.684 13.937 ( -4.559 3.471 -0.277) 5.737 15.047 ( 6.038 -5.029 6.585) 10.252 ======================= Grid point 268 (53/165) ======================= q-point: (-0.27 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( -22.408 -6.041 11.771) 26.022 2.179 ( -23.657 -7.250 0.936) 24.761 3.388 ( -8.205 0.804 -6.449) 10.467 3.661 ( -35.389 -12.275 2.597) 37.548 4.426 ( -23.597 -8.965 0.832) 25.257 5.296 ( 9.301 6.365 -6.144) 12.836 6.167 ( -4.164 -0.492 -1.143) 4.346 6.926 ( -4.555 -0.989 -9.585) 10.659 7.030 ( 6.415 4.547 -3.583) 8.641 10.223 ( 10.052 5.852 -0.459) 11.640 10.529 ( 17.888 5.321 4.688) 19.243 11.659 ( 17.341 1.654 -5.597) 18.297 12.252 ( -1.220 1.463 0.021) 1.905 13.860 ( -9.146 3.706 0.989) 9.918 15.075 ( 4.673 -7.840 7.030) 11.520 ======================= Grid point 269 (54/165) ======================= q-point: (-0.20 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( -22.101 -6.768 15.882) 28.045 1.673 ( -27.807 -6.476 1.746) 28.604 2.881 ( -39.911 -8.343 13.156) 42.844 3.301 ( -7.054 2.552 -6.447) 9.891 3.940 ( -23.557 -7.087 -2.462) 24.723 5.513 ( 9.193 4.478 -10.277) 14.497 6.100 ( -3.188 -0.228 -0.975) 3.341 6.787 ( -10.106 -0.655 -14.198) 17.439 7.258 ( 14.290 5.312 4.552) 15.911 10.418 ( 7.279 3.979 -0.016) 8.296 10.932 ( 22.706 4.699 5.348) 23.796 11.947 ( 14.656 0.738 -6.837) 16.189 12.274 ( 1.361 2.880 -2.313) 3.936 13.684 ( -16.566 3.954 1.666) 17.112 15.061 ( 4.914 -10.648 8.101) 14.254 ======================= Grid point 274 (55/165) ======================= q-point: ( 0.13 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( 9.392 23.145 10.986) 27.287 2.093 ( 11.603 22.708 0.090) 25.500 3.393 ( 9.518 15.438 -3.312) 18.436 3.541 ( 11.412 21.820 -1.018) 24.645 4.325 ( 12.684 22.876 1.496) 26.200 5.414 ( 0.832 -9.268 -3.931) 10.102 6.165 ( 2.349 3.721 -0.839) 4.479 6.926 ( 3.585 3.930 -9.043) 10.491 7.117 ( -0.306 -8.219 -1.294) 8.326 10.298 ( -4.207 -9.314 -0.197) 10.222 10.594 ( -8.868 -17.480 5.517) 20.362 11.684 ( -7.182 -16.654 -3.690) 18.508 12.266 ( -0.552 0.391 -1.601) 1.737 13.982 ( 12.291 5.756 2.054) 13.726 14.854 ( -14.058 2.441 3.392) 14.666 ======================= Grid point 275 (56/165) ======================= q-point: ( 0.20 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.261 ( 10.020 22.272 6.895) 25.377 2.495 ( 12.035 18.425 -1.337) 22.047 3.608 ( 6.603 6.117 -3.820) 9.778 3.940 ( 5.918 21.941 -10.277) 24.941 4.803 ( 18.173 19.600 5.790) 27.349 5.384 ( 5.092 -6.009 3.706) 8.704 6.249 ( 2.718 4.441 -0.834) 5.274 6.966 ( 0.756 -2.021 -5.843) 6.229 7.097 ( 2.546 -1.367 -1.751) 3.379 10.091 ( -9.203 -9.444 -0.134) 13.187 10.311 ( -6.824 -12.437 3.413) 14.591 11.378 ( -8.889 -17.767 -1.969) 19.964 12.286 ( 0.756 3.765 -0.557) 3.880 14.204 ( 9.001 2.802 2.937) 9.874 14.644 ( -12.170 0.531 -1.060) 12.228 ======================= Grid point 276 (57/165) ======================= q-point: ( 0.27 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.621 ( 7.681 19.670 3.120) 21.345 2.861 ( 11.339 15.917 -2.440) 19.694 3.744 ( 4.038 2.711 -2.147) 5.317 4.152 ( -1.993 15.854 -11.703) 19.806 5.258 ( 13.566 13.501 2.819) 19.346 5.489 ( 13.015 -2.140 10.307) 16.739 6.338 ( 2.326 4.710 -0.936) 5.336 6.949 ( 0.294 -3.069 -4.287) 5.281 7.134 ( 2.057 0.506 0.505) 2.178 9.822 ( -11.238 -8.472 0.072) 14.074 10.127 ( -3.174 -7.804 1.029) 8.488 11.046 ( -10.001 -16.500 -1.368) 19.343 12.361 ( 2.075 6.120 -0.064) 6.463 14.334 ( 0.332 4.156 8.699) 9.647 14.474 ( -3.422 -4.261 -8.892) 10.437 ======================= Grid point 277 (58/165) ======================= q-point: ( 0.33 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.895 ( 3.899 16.047 -0.529) 16.522 3.186 ( 9.440 13.817 -2.586) 16.933 3.790 ( 1.069 -2.127 -0.903) 2.546 4.218 ( -7.189 15.163 -6.702) 18.070 5.489 ( 5.442 4.851 0.418) 7.303 5.752 ( 15.408 -0.559 10.060) 18.410 6.414 ( 1.145 4.483 -1.057) 4.747 6.910 ( -0.892 -3.814 -1.390) 4.157 7.177 ( 1.591 1.817 0.606) 2.490 9.574 ( -8.947 -6.034 0.368) 10.797 10.048 ( 0.470 -4.220 -0.350) 4.261 10.737 ( -8.265 -13.627 -1.594) 16.017 12.459 ( 1.207 7.303 -0.208) 7.405 14.246 ( -8.793 1.021 4.106) 9.758 14.510 ( 7.384 -2.935 -4.819) 9.293 ======================= Grid point 278 (59/165) ======================= q-point: ( 0.40 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.064 ( -0.927 13.177 -2.594) 13.462 3.415 ( 3.930 6.318 -2.782) 7.944 3.763 ( 0.127 -2.499 1.055) 2.716 4.229 ( -9.393 17.055 -3.148) 19.724 5.574 ( 1.580 0.156 -0.116) 1.592 5.918 ( 6.774 -5.357 7.126) 11.196 6.458 ( -0.852 3.763 -1.209) 4.043 6.855 ( -0.883 -3.470 0.402) 3.603 7.210 ( -0.144 1.732 -0.184) 1.747 9.425 ( -3.181 -2.346 0.724) 4.019 10.038 ( 1.270 -2.788 -1.084) 3.250 10.537 ( -1.086 -8.733 -1.814) 8.985 12.529 ( -1.648 7.009 -0.491) 7.217 14.123 ( -6.024 0.239 1.220) 6.151 14.611 ( 7.472 -2.566 -1.337) 8.013 ======================= Grid point 279 (60/165) ======================= q-point: (-0.53 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.110 ( -7.716 10.337 -1.559) 12.993 3.389 ( -6.589 -4.549 -3.127) 8.596 3.783 ( 1.514 0.336 2.274) 2.752 4.264 ( -6.575 19.477 -3.040) 20.780 5.539 ( -3.577 -4.198 -0.998) 5.605 5.869 ( -4.009 -9.009 5.657) 11.368 6.455 ( -3.119 2.587 -1.334) 4.267 6.822 ( 0.116 -1.746 -0.031) 1.750 7.200 ( -2.407 0.556 -1.295) 2.789 9.429 ( 3.959 1.673 0.842) 4.380 10.014 ( -0.171 -3.079 -1.905) 3.625 10.557 ( 9.589 -2.960 -1.098) 10.096 12.532 ( -4.961 5.167 -0.402) 7.174 14.053 ( -3.385 1.823 -0.543) 3.883 14.710 ( 7.775 -3.624 1.523) 8.713 ======================= Grid point 280 (61/165) ======================= q-point: (-0.47 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.990 ( -15.296 4.833 2.466) 16.230 3.174 ( -12.502 -4.689 -2.901) 13.664 3.763 ( -3.773 -0.171 -0.380) 3.796 4.388 ( -0.736 16.039 -4.628) 16.710 5.367 ( -9.600 -7.749 -1.230) 12.398 5.625 ( -13.631 -8.592 5.633) 17.069 6.408 ( -4.611 1.405 -1.329) 5.000 6.824 ( 0.738 0.572 -2.334) 2.514 7.149 ( -3.333 -0.360 -2.462) 4.159 9.581 ( 9.803 4.597 0.611) 10.844 10.006 ( 2.758 -1.574 -1.674) 3.590 10.762 ( 15.491 -0.464 -0.708) 15.515 12.468 ( -6.751 2.695 0.021) 7.269 14.040 ( -2.147 4.480 -1.868) 5.308 14.799 ( 7.926 -5.789 4.090) 10.633 ======================= Grid point 281 (62/165) ======================= q-point: (-0.40 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.703 ( -20.361 -0.470 5.789) 21.173 2.880 ( -17.631 -3.269 -1.237) 17.974 3.674 ( -7.198 1.647 -3.767) 8.289 4.446 ( -7.676 1.574 -9.743) 12.503 5.103 ( -13.195 -3.674 5.700) 14.836 5.299 ( -14.480 -3.438 2.439) 15.081 6.332 ( -5.272 0.601 -1.178) 5.435 6.859 ( 1.735 2.347 -4.964) 5.758 7.090 ( -3.110 -0.144 -3.486) 4.674 9.826 ( 12.568 5.318 0.139) 13.647 10.090 ( 7.966 0.484 0.014) 7.980 11.047 ( 17.956 0.047 -1.258) 18.000 12.373 ( -6.056 0.939 0.276) 6.134 14.055 ( -3.057 6.761 -2.102) 7.712 14.860 ( 7.526 -8.650 5.577) 12.750 ======================= Grid point 282 (63/165) ======================= q-point: (-0.33 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.312 ( -23.539 -2.699 8.579) 25.198 2.515 ( -21.644 -3.031 -0.208) 21.856 3.557 ( -8.915 2.554 -5.355) 10.709 4.090 ( -26.129 -9.076 -8.152) 28.836 4.767 ( -23.249 -2.489 6.559) 24.284 5.243 ( 3.750 6.565 -0.770) 7.600 6.246 ( -5.223 0.164 -0.956) 5.312 6.929 ( 3.084 2.310 -6.132) 7.242 7.045 ( -2.509 1.797 -4.528) 5.480 10.085 ( 12.156 3.715 -0.401) 12.718 10.289 ( 14.084 1.896 2.976) 14.519 11.361 ( 18.628 0.406 -2.498) 18.799 12.296 ( -3.394 0.218 -0.174) 3.405 14.051 ( -6.215 7.763 -0.718) 9.970 14.881 ( 6.436 -11.458 5.271) 14.160 ======================= Grid point 290 (64/165) ======================= q-point: ( 0.20 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.674 ( 8.654 19.379 5.289) 21.873 2.852 ( 9.822 17.789 -0.553) 20.328 3.704 ( 4.034 3.582 -4.049) 6.745 4.353 ( -0.077 18.919 -13.275) 23.112 5.148 ( 14.634 12.880 10.586) 22.184 5.305 ( 6.246 1.242 1.708) 6.594 6.341 ( 2.915 4.772 -0.916) 5.666 6.907 ( 0.875 -3.307 -5.147) 6.180 7.103 ( 2.443 1.537 -1.410) 3.213 9.882 ( -6.840 -11.669 -0.129) 13.527 10.105 ( -3.653 -8.342 0.775) 9.139 11.045 ( -9.318 -16.264 -0.808) 18.761 12.379 ( 2.884 5.776 0.149) 6.457 14.215 ( 9.386 -1.500 -2.517) 9.833 14.651 ( -13.632 0.117 4.137) 14.246 ======================= Grid point 291 (65/165) ======================= q-point: ( 0.27 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.965 ( 5.718 15.199 1.060) 16.273 3.192 ( 9.384 17.259 1.271) 19.687 3.752 ( 0.595 -1.531 -2.711) 3.170 4.490 ( -4.404 17.889 -10.098) 21.009 5.430 ( 9.750 -1.420 4.654) 10.897 5.496 ( 11.215 8.035 5.571) 14.879 6.432 ( 2.192 4.739 -0.975) 5.311 6.879 ( -0.188 -3.924 -2.838) 4.846 7.165 ( 2.433 2.606 0.310) 3.579 9.648 ( -7.975 -9.187 -0.068) 12.166 10.006 ( -0.672 -4.338 -0.397) 4.408 10.737 ( -8.576 -14.985 -0.405) 17.271 12.498 ( 3.004 7.716 0.146) 8.281 14.340 ( 8.168 -4.233 -5.249) 10.592 14.436 ( -11.648 1.261 5.300) 12.859 ======================= Grid point 292 (66/165) ======================= q-point: ( 0.33 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.172 ( 3.067 12.164 -1.993) 12.702 3.467 ( 2.944 13.924 3.300) 14.609 3.718 ( 0.504 -4.562 -1.174) 4.738 4.564 ( -8.088 19.402 -6.315) 21.948 5.540 ( 3.612 0.314 0.862) 3.727 5.705 ( 10.680 -4.219 5.186) 12.600 6.502 ( 0.598 4.431 -1.049) 4.592 6.828 ( -0.662 -4.382 -0.692) 4.486 7.226 ( 1.149 2.968 0.777) 3.276 9.460 ( -5.034 -5.451 0.069) 7.420 9.991 ( 1.598 -1.387 -0.607) 2.201 10.482 ( -4.786 -12.288 -0.826) 13.213 12.612 ( 0.797 7.914 -0.224) 7.957 14.250 ( -8.289 -0.362 0.462) 8.310 14.453 ( 7.177 -2.914 -0.625) 7.771 ======================= Grid point 293 (67/165) ======================= q-point: ( 0.40 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.305 ( -1.050 10.866 -3.250) 11.390 3.480 ( -8.008 0.344 1.563) 8.166 3.748 ( 3.209 0.880 2.856) 4.385 4.607 ( -9.487 20.592 -4.417) 23.098 5.543 ( -1.670 -3.410 -1.027) 3.933 5.773 ( 4.892 -8.783 4.058) 10.842 6.530 ( -2.045 3.501 -1.113) 4.205 6.788 ( 0.812 -3.239 -0.100) 3.340 7.249 ( -1.578 1.986 0.515) 2.589 9.389 ( 0.921 -1.400 0.198) 1.687 9.998 ( -0.406 -1.094 -0.876) 1.459 10.379 ( 5.093 -7.203 -0.831) 8.860 12.663 ( -3.303 6.121 -0.402) 6.967 14.144 ( -5.014 2.152 -0.167) 5.459 14.539 ( 7.302 -4.710 0.465) 8.702 ======================= Grid point 295 (68/165) ======================= q-point: (-0.53 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.283 ( -13.414 0.188 2.813) 13.707 3.331 ( -7.543 5.574 -3.889) 10.154 3.772 ( 0.398 -1.843 2.378) 3.035 4.647 ( -8.552 17.812 -4.675) 20.304 5.423 ( -5.777 -6.956 -0.996) 9.096 5.702 ( -4.051 -6.983 3.949) 8.987 6.500 ( -4.320 1.806 -1.095) 4.808 6.798 ( 2.375 -0.617 -1.189) 2.726 7.214 ( -3.829 0.814 -0.298) 3.926 9.463 ( 7.424 1.518 0.180) 7.580 9.969 ( -0.267 -1.341 -1.400) 1.957 10.500 ( 13.353 -2.609 -0.139) 13.607 12.618 ( -7.032 3.173 -0.083) 7.715 14.123 ( -2.012 5.333 -2.060) 6.061 14.605 ( 7.141 -6.952 2.846) 10.364 ======================= Grid point 296 (69/165) ======================= q-point: (-0.47 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.014 ( -16.640 -2.190 2.875) 17.029 3.165 ( -16.825 2.798 -0.297) 17.058 3.751 ( -1.192 -0.805 -1.899) 2.382 4.615 ( -9.717 3.380 -9.416) 13.946 5.263 ( -7.589 0.977 4.527) 8.891 5.507 ( -12.419 -3.476 3.628) 13.397 6.430 ( -5.259 0.693 -1.070) 5.411 6.846 ( 2.476 1.511 -3.213) 4.329 7.150 ( -3.920 0.510 -1.031) 4.086 9.651 ( 11.976 2.011 0.033) 12.144 9.990 ( 3.898 -0.011 -0.916) 4.004 10.745 ( 16.956 -0.895 -0.093) 16.980 12.504 ( -8.106 0.779 0.279) 8.148 14.165 ( -1.309 8.096 -3.582) 8.949 14.643 ( 6.935 -9.780 4.813) 12.919 ======================= Grid point 307 (70/165) ======================= q-point: ( 0.27 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.227 ( 3.554 11.797 -0.697) 12.340 3.477 ( 11.352 9.645 2.636) 15.128 3.715 ( -3.877 -0.780 0.362) 3.971 4.812 ( 2.423 13.748 -8.036) 16.108 5.392 ( 7.940 -0.827 3.608) 8.761 5.617 ( 0.228 3.368 1.962) 3.905 6.519 ( 2.409 4.119 -0.925) 4.861 6.801 ( -1.186 -3.884 -1.375) 4.288 7.227 ( 2.415 3.374 0.549) 4.185 9.478 ( -4.497 -7.602 -0.188) 8.835 9.963 ( 0.715 -0.063 -0.914) 1.162 10.467 ( -7.770 -12.400 0.080) 14.634 12.648 ( 3.782 6.978 0.009) 7.937 14.252 ( 5.939 -3.751 -3.883) 8.026 14.453 ( -8.990 -0.077 4.112) 9.886 ======================= Grid point 308 (71/165) ======================= q-point: ( 0.33 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.377 ( 2.257 8.869 -2.475) 9.480 3.609 ( -4.298 -4.125 -0.343) 5.967 3.707 ( 3.737 7.438 6.900) 10.812 4.943 ( -5.540 18.291 -5.899) 20.001 5.512 ( 6.596 -2.716 1.386) 7.267 5.588 ( 0.461 -7.499 0.430) 7.526 6.586 ( 0.280 4.139 -0.795) 4.224 6.743 ( -0.326 -4.193 -0.337) 4.219 7.282 ( 0.370 2.357 1.248) 2.692 9.370 ( -1.457 -3.426 -0.306) 3.735 10.002 ( 1.260 2.625 -0.463) 2.949 10.263 ( -2.014 -10.028 -0.293) 10.232 12.747 ( 0.296 5.287 -0.349) 5.307 14.252 ( -4.145 1.089 -0.636) 4.333 14.390 ( 3.744 -3.714 0.820) 5.337 ======================= Grid point 309 (72/165) ======================= q-point: (-0.60 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.418 ( -6.581 -1.023 -2.199) 7.013 3.524 ( -2.734 6.599 -0.106) 7.144 3.755 ( -1.555 -1.276 6.518) 6.822 4.973 ( -10.429 13.480 -5.215) 17.824 5.441 ( -3.867 -5.158 -0.455) 6.462 5.624 ( 5.871 -5.193 1.419) 7.965 6.586 ( -3.735 1.823 -0.752) 4.224 6.738 ( 3.236 -1.483 -0.472) 3.591 7.280 ( -2.474 0.999 1.104) 2.888 9.370 ( 3.751 -0.484 -0.291) 3.793 9.995 ( -3.382 0.588 -0.711) 3.506 10.268 ( 10.116 -3.608 -0.056) 10.740 12.748 ( -4.574 2.299 -0.317) 5.129 14.213 ( -2.804 4.710 -1.192) 5.609 14.431 ( 5.679 -5.903 1.493) 8.327 ======================= Grid point 323 (73/165) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.515 ( -2.175 -4.349 -1.772) 5.175 3.515 ( 2.175 4.349 -1.772) 5.175 3.785 ( -0.000 -0.000 9.135) 9.135 5.180 ( -0.000 -0.000 -5.686) 5.686 5.471 ( -1.257 -2.513 0.076) 2.811 5.471 ( 1.257 2.513 0.076) 2.811 6.664 ( -1.755 -3.510 -0.409) 3.945 6.664 ( 1.755 3.510 -0.409) 3.945 7.307 ( -0.000 -0.000 1.527) 1.527 9.335 ( -0.000 -0.000 -0.494) 0.494 10.095 ( -3.101 -6.202 -0.227) 6.937 10.095 ( 3.101 6.202 -0.227) 6.937 12.801 ( -0.000 -0.000 -0.444) 0.444 14.307 ( -2.086 -4.172 0.141) 4.666 14.307 ( 2.086 4.172 0.141) 4.666 ======================= Grid point 482 (74/165) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 0.000 0.000 28.261) 28.261 1.340 ( 0.000 -0.000 28.261) 28.261 2.156 ( 0.000 0.000 46.628) 46.628 2.960 ( 0.000 0.000 -12.222) 12.222 2.960 ( 0.000 -0.000 -12.222) 12.222 5.318 ( 0.000 0.000 -27.755) 27.755 6.003 ( 0.000 0.000 -0.981) 0.981 6.003 ( 0.000 -0.000 -0.981) 0.981 9.448 ( 0.000 -0.000 4.674) 4.674 10.689 ( 0.000 0.000 2.901) 2.901 10.689 ( 0.000 -0.000 2.901) 2.901 12.224 ( -0.000 0.000 -2.273) 2.273 12.224 ( 0.000 -0.000 -2.273) 2.273 12.682 ( -0.000 0.000 -1.452) 1.452 15.764 ( 0.000 0.000 0.984) 0.984 ======================= Grid point 483 (75/165) ======================= q-point: ( 0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 4.164 2.404 26.778) 27.206 1.418 ( 5.317 3.070 29.508) 30.140 2.374 ( 16.302 9.412 31.784) 36.940 3.021 ( 3.928 2.268 -11.326) 12.201 3.088 ( 12.996 7.503 -7.569) 16.807 5.316 ( 0.095 0.055 -25.327) 25.327 6.014 ( 0.934 0.539 -1.054) 1.508 6.124 ( 9.976 5.759 -4.612) 12.408 8.607 ( -46.003 -26.560 11.686) 54.390 10.683 ( -2.053 -1.185 2.314) 3.313 11.209 ( 17.413 10.053 -2.281) 20.236 12.191 ( -1.614 -0.932 -1.693) 2.518 12.210 ( -1.555 -0.898 -5.530) 5.814 12.919 ( 21.727 12.544 -2.379) 25.200 15.539 ( -17.828 -10.293 6.094) 21.469 ======================= Grid point 484 (76/165) ======================= q-point: ( 0.13 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( 10.122 5.844 21.840) 24.771 1.632 ( 13.490 7.789 23.534) 28.222 2.761 ( 16.632 9.602 5.701) 20.033 3.137 ( 6.278 3.624 -9.748) 12.148 3.535 ( 25.464 14.702 4.599) 29.761 5.337 ( 2.068 1.194 -18.982) 19.132 6.045 ( 1.839 1.062 -1.217) 2.447 6.397 ( 12.980 7.494 -9.257) 17.616 7.760 ( -28.393 -16.393 6.445) 33.413 10.590 ( -6.253 -3.610 1.199) 7.320 11.243 ( -9.444 -5.452 5.399) 12.168 12.115 ( -7.638 -4.410 -10.527) 13.733 12.161 ( -0.759 -0.438 -0.553) 1.036 13.526 ( 26.750 15.444 -4.528) 31.218 15.095 ( -19.007 -10.974 11.161) 24.622 ======================= Grid point 485 (77/165) ======================= q-point: ( 0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.784 ( 12.951 7.477 15.457) 21.507 1.987 ( 16.810 9.705 14.015) 23.941 3.119 ( 15.286 8.825 -9.138) 19.876 3.301 ( 8.181 4.723 -7.457) 12.035 4.165 ( 28.805 16.631 9.338) 34.547 5.417 ( 5.115 2.953 -10.494) 12.043 6.097 ( 2.733 1.578 -1.443) 3.470 6.669 ( 10.365 5.984 -10.258) 15.763 7.294 ( -13.631 -7.870 -0.752) 15.758 10.400 ( -10.401 -6.005 0.277) 12.013 10.934 ( -16.113 -9.303 8.047) 20.271 11.871 ( -13.435 -7.757 -10.148) 18.538 12.163 ( 1.021 0.589 0.430) 1.255 14.014 ( 16.097 9.294 -5.063) 19.265 14.739 ( -12.197 -7.042 12.262) 18.674 ======================= Grid point 486 (78/165) ======================= q-point: ( 0.27 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( 12.900 7.448 9.006) 17.406 2.353 ( 15.148 8.746 5.707) 18.399 3.450 ( 13.737 7.931 -12.152) 19.983 3.497 ( 8.933 5.157 -4.574) 11.284 4.778 ( 24.286 14.022 7.180) 28.948 5.575 ( 9.124 5.268 -2.162) 10.755 6.167 ( 3.334 1.925 -1.673) 4.197 6.834 ( 3.809 2.199 -8.649) 9.703 7.123 ( -1.892 -1.093 -3.942) 4.507 10.133 ( -12.824 -7.404 0.110) 14.808 10.568 ( -15.428 -8.907 5.397) 18.614 11.533 ( -16.009 -9.243 -7.038) 19.781 12.205 ( 2.559 1.478 0.686) 3.034 14.257 ( 5.285 3.051 -9.416) 11.221 14.546 ( -4.577 -2.643 15.362) 16.246 ======================= Grid point 487 (79/165) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.353 ( 10.939 6.316 3.157) 13.020 2.667 ( 12.725 7.347 -0.920) 14.722 3.691 ( 7.894 4.558 -1.522) 9.242 3.714 ( 9.045 5.222 -8.539) 13.490 5.222 ( 14.772 8.528 2.536) 17.244 5.837 ( 13.604 7.854 4.546) 16.353 6.243 ( 3.275 1.891 -1.841) 4.206 6.872 ( 0.745 0.430 -6.776) 6.831 7.146 ( 2.173 1.255 -2.771) 3.738 9.843 ( -12.387 -7.151 0.619) 14.316 10.270 ( -10.390 -5.999 1.106) 12.049 11.165 ( -16.201 -9.354 -4.082) 19.148 12.271 ( 3.067 1.771 0.291) 3.554 14.262 ( -3.166 -1.828 -7.405) 8.258 14.536 ( 2.347 1.355 11.464) 11.780 ======================= Grid point 488 (80/165) ======================= q-point: ( 0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.567 ( 7.897 4.559 -1.503) 9.241 2.935 ( 11.047 6.378 -6.159) 14.165 3.839 ( 4.908 2.833 1.142) 5.781 3.843 ( 2.410 1.391 -2.997) 4.090 5.471 ( 7.910 4.567 0.306) 9.138 6.130 ( 10.746 6.204 7.579) 14.540 6.308 ( 2.347 1.355 -1.914) 3.318 6.886 ( 0.414 0.239 -5.120) 5.142 7.182 ( 0.770 0.444 -0.143) 0.900 9.597 ( -8.902 -5.140 1.344) 10.367 10.109 ( -4.087 -2.360 -1.994) 5.124 10.823 ( -13.465 -7.774 -2.772) 15.794 12.335 ( 2.428 1.402 -0.323) 2.823 14.176 ( -3.915 -2.260 -2.321) 5.081 14.605 ( 3.614 2.087 4.594) 6.206 ======================= Grid point 489 (81/165) ======================= q-point: ( 0.47 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.705 ( 4.257 2.458 -4.448) 6.629 3.156 ( 7.808 4.508 -10.917) 14.159 3.847 ( -1.035 -0.597 1.890) 2.236 3.901 ( 0.368 0.212 3.010) 3.040 5.589 ( 2.408 1.390 0.074) 2.781 6.269 ( 0.940 0.543 8.881) 8.947 6.343 ( 0.718 0.415 -1.903) 2.075 6.887 ( -0.290 -0.167 -2.901) 2.921 7.176 ( -1.432 -0.827 0.749) 1.815 9.458 ( -3.057 -1.765 1.810) 3.967 10.058 ( -1.418 -0.818 -2.862) 3.297 10.602 ( -4.810 -2.777 -3.028) 6.326 12.374 ( 0.948 0.548 -0.747) 1.325 14.093 ( -3.416 -1.972 0.523) 3.979 14.703 ( 5.166 2.983 0.494) 5.986 ======================= Grid point 490 (82/165) ======================= q-point: (-0.47 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.757 ( 0.301 0.174 -5.253) 5.264 3.234 ( -2.009 -1.160 -11.334) 11.569 3.852 ( -4.737 -2.735 3.795) 6.658 3.863 ( 3.634 2.098 0.807) 4.273 5.571 ( -4.093 -2.363 0.346) 4.738 6.167 ( -9.729 -5.617 9.967) 15.018 6.339 ( -1.080 -0.623 -1.841) 2.224 6.869 ( -1.546 -0.893 0.146) 1.791 7.116 ( -3.752 -2.166 -1.284) 4.518 9.464 ( 3.537 2.042 1.744) 4.441 10.020 ( -1.394 -0.805 -2.353) 2.851 10.634 ( 6.973 4.026 -3.373) 8.730 12.376 ( -0.771 -0.445 -0.764) 1.173 14.026 ( -2.447 -1.413 1.990) 3.456 14.837 ( 6.497 3.751 -1.492) 7.649 ======================= Grid point 491 (83/165) ======================= q-point: (-0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.717 ( -3.902 -2.253 -3.411) 5.651 3.078 ( -10.647 -6.147 -5.178) 13.340 3.696 ( -8.725 -5.037 2.981) 10.506 3.989 ( 5.753 3.322 -9.258) 11.395 5.408 ( -9.795 -5.655 1.535) 11.414 5.849 ( -17.924 -10.349 11.669) 23.760 6.298 ( -2.498 -1.442 -1.768) 3.383 6.817 ( -2.706 -1.562 1.966) 3.692 7.022 ( -4.278 -2.470 -4.865) 6.933 9.608 ( 8.809 5.086 1.218) 10.245 10.037 ( 3.621 2.091 -0.857) 4.268 10.863 ( 12.264 7.081 -3.201) 14.519 12.343 ( -1.985 -1.146 -0.402) 2.327 13.983 ( -1.354 -0.782 2.700) 3.120 14.986 ( 6.408 3.700 -2.071) 7.684 ======================= Grid point 492 (84/165) ======================= q-point: (-0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.578 ( -8.452 -4.880 1.642) 9.896 2.789 ( -14.490 -8.366 0.306) 16.734 3.479 ( -9.895 -5.713 -0.195) 11.427 4.029 ( -4.324 -2.496 -19.653) 20.277 5.183 ( -8.717 -5.033 5.241) 11.349 5.384 ( -22.167 -12.798 12.054) 28.293 6.231 ( -3.249 -1.876 -1.677) 4.109 6.774 ( -0.398 -0.230 -0.062) 0.463 6.924 ( -4.422 -2.553 -6.458) 8.233 9.841 ( 11.362 6.560 0.618) 13.134 10.198 ( 10.680 6.166 2.472) 12.578 11.155 ( 13.063 7.542 -3.755) 15.545 12.295 ( -2.148 -1.240 0.064) 2.481 13.957 ( -1.217 -0.703 3.266) 3.556 15.114 ( 4.761 2.749 -2.081) 5.878 ======================= Grid point 493 (85/165) ======================= q-point: (-0.27 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.339 ( -12.462 -7.195 9.021) 16.984 2.428 ( -17.552 -10.134 5.319) 20.954 3.270 ( -8.307 -4.796 -5.088) 10.858 3.758 ( -18.427 -10.639 -18.887) 28.451 4.790 ( -25.924 -14.967 12.282) 32.356 5.142 ( 0.349 0.201 0.140) 0.426 6.156 ( -3.268 -1.887 -1.530) 4.072 6.761 ( -4.647 -2.683 -8.046) 9.671 6.883 ( 5.080 2.933 -1.418) 6.034 10.100 ( 11.143 6.433 0.431) 12.874 10.517 ( 17.312 9.995 7.233) 21.259 11.438 ( 11.861 6.848 -5.865) 14.899 12.254 ( -1.310 -0.756 0.205) 1.527 13.909 ( -3.586 -2.070 3.785) 5.610 15.196 ( 2.583 1.491 -1.799) 3.483 ======================= Grid point 494 (86/165) ======================= q-point: (-0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.000 ( -19.875 -11.475 11.036) 25.465 2.034 ( -13.988 -8.076 16.105) 22.809 3.110 ( -5.868 -3.388 -9.200) 11.426 3.282 ( -22.182 -12.807 -6.015) 26.310 4.181 ( -27.264 -15.741 8.191) 32.530 5.195 ( 3.176 1.834 -9.605) 10.281 6.088 ( -2.669 -1.541 -1.329) 3.357 6.594 ( -9.175 -5.297 -9.314) 14.107 7.144 ( 17.549 10.132 1.061) 20.292 10.332 ( 9.148 5.282 0.921) 10.603 10.955 ( 20.418 11.788 11.284) 26.138 11.686 ( 10.031 5.791 -9.438) 14.941 12.237 ( -0.212 -0.122 -0.270) 0.364 13.764 ( -10.140 -5.854 3.201) 12.138 15.245 ( 2.312 1.335 -0.356) 2.693 ======================= Grid point 495 (87/165) ======================= q-point: (-0.13 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( -16.536 -9.547 19.628) 27.383 1.729 ( -12.630 -7.292 21.799) 26.228 2.792 ( -20.812 -12.016 13.017) 27.331 3.004 ( -3.455 -1.995 -11.509) 12.181 3.593 ( -23.893 -13.794 0.993) 27.607 5.261 ( 2.528 1.459 -18.867) 19.092 6.038 ( -1.736 -1.002 -1.135) 2.304 6.361 ( -11.114 -6.417 -8.279) 15.272 7.693 ( 31.746 18.329 7.402) 37.397 10.509 ( 6.572 3.794 1.864) 7.814 11.352 ( 11.532 6.658 8.839) 15.983 11.898 ( 9.204 5.314 -10.715) 15.092 12.240 ( 0.238 0.138 -1.198) 1.229 13.418 ( -20.679 -11.939 0.079) 23.878 15.342 ( 7.318 4.225 3.296) 9.070 ======================= Grid point 496 (88/165) ======================= q-point: (-0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( -4.338 -2.504 28.326) 28.765 1.480 ( -8.984 -5.187 26.103) 28.089 2.365 ( -16.015 -9.246 34.279) 38.948 2.954 ( -0.991 -0.572 -12.372) 12.425 3.146 ( -14.683 -8.477 -7.822) 18.672 5.305 ( 1.277 0.737 -25.292) 25.335 6.010 ( -0.773 -0.446 -1.009) 1.348 6.120 ( -9.191 -5.306 -4.362) 11.474 8.597 ( 47.440 27.390 11.911) 56.059 10.629 ( 4.007 2.313 2.691) 5.352 11.280 ( -21.521 -12.425 -2.579) 24.984 12.110 ( 8.509 4.913 -3.952) 10.591 12.241 ( -0.262 -0.151 -2.037) 2.059 12.910 ( -19.798 -11.430 -1.798) 22.931 15.583 ( 12.504 7.219 4.309) 15.067 ======================= Grid point 498 (89/165) ======================= q-point: ( 0.07 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( 6.402 12.710 22.585) 26.695 1.608 ( 2.738 13.527 24.774) 28.359 2.659 ( 9.982 18.091 14.835) 25.436 3.046 ( 7.404 2.728 -10.274) 12.954 3.421 ( 10.166 23.387 -0.135) 25.501 5.301 ( 1.682 -1.601 -20.950) 21.078 6.033 ( 1.201 1.526 -1.121) 2.243 6.305 ( 7.851 11.369 -7.957) 15.944 7.922 ( -18.262 -35.804 8.940) 41.175 10.586 ( -0.060 -6.928 1.753) 7.147 11.348 ( -7.191 -2.117 4.462) 8.724 12.019 ( 1.186 -12.355 -7.029) 14.264 12.233 ( -1.616 0.297 -3.395) 3.771 13.325 ( 17.706 24.189 -2.387) 30.071 15.304 ( -15.284 -10.576 7.106) 19.899 ======================= Grid point 499 (90/165) ======================= q-point: ( 0.13 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( 7.399 17.126 15.894) 24.509 1.867 ( 10.918 15.017 18.544) 26.241 2.994 ( 11.233 13.387 -5.407) 18.293 3.226 ( 8.034 6.560 -7.990) 13.092 3.934 ( 20.922 24.493 8.381) 33.285 5.341 ( 4.705 -0.877 -13.545) 14.365 6.079 ( 1.925 2.451 -1.296) 3.375 6.563 ( 9.826 8.711 -10.129) 16.584 7.393 ( -12.311 -18.828 1.746) 22.564 10.469 ( -5.289 -8.048 0.422) 9.640 11.081 ( -13.489 -12.334 9.016) 20.380 11.874 ( -2.834 -15.453 -8.388) 17.810 12.201 ( -2.343 1.664 -2.181) 3.608 13.830 ( 17.621 13.520 -2.368) 22.336 14.947 ( -17.100 -3.563 8.549) 19.447 ======================= Grid point 500 (91/165) ======================= q-point: ( 0.20 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.046 ( 7.355 18.579 11.412) 23.011 2.221 ( 12.970 13.565 9.472) 21.022 3.304 ( 12.220 9.160 -12.027) 19.439 3.441 ( 7.508 10.377 -6.906) 14.551 4.542 ( 22.782 20.928 9.062) 32.235 5.448 ( 8.569 0.181 -5.403) 10.132 6.145 ( 2.458 3.336 -1.490) 4.404 6.773 ( 6.550 4.223 -9.463) 12.259 7.130 ( -3.498 -7.779 -3.029) 9.051 10.255 ( -10.033 -8.494 -0.364) 13.151 10.708 ( -14.127 -13.856 7.623) 21.205 11.620 ( -8.705 -15.539 -7.184) 19.205 12.206 ( 0.268 3.055 -0.159) 3.071 14.160 ( 10.697 5.029 -4.029) 12.488 14.678 ( -12.563 0.139 9.910) 16.001 ======================= Grid point 501 (92/165) ======================= q-point: ( 0.27 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.343 ( 5.662 18.685 6.772) 20.665 2.549 ( 11.554 11.016 1.814) 16.066 3.571 ( 10.631 5.031 -8.119) 14.291 3.674 ( 6.484 11.965 -6.769) 15.199 5.061 ( 16.794 14.238 4.931) 22.563 5.647 ( 13.930 2.089 1.877) 14.211 6.224 ( 2.526 3.876 -1.642) 4.909 6.852 ( 1.648 -0.218 -7.253) 7.441 7.105 ( 3.276 -0.486 -3.897) 5.114 9.980 ( -12.167 -8.075 -0.163) 14.604 10.367 ( -10.785 -11.214 3.417) 15.930 11.294 ( -12.217 -14.142 -4.519) 19.227 12.262 ( 1.785 4.160 0.407) 4.545 14.291 ( 1.108 0.601 -9.216) 9.302 14.537 ( -3.764 0.785 13.662) 14.192 ======================= Grid point 502 (93/165) ======================= q-point: ( 0.33 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.589 ( 2.583 16.794 2.379) 17.157 2.835 ( 10.154 10.114 -4.018) 14.884 3.755 ( 6.852 1.728 -3.214) 7.763 3.865 ( 2.661 10.114 -3.647) 11.076 5.379 ( 9.278 7.193 0.897) 11.774 5.939 ( 15.975 2.474 6.269) 17.339 6.301 ( 1.900 3.928 -1.646) 4.663 6.870 ( 1.193 -0.586 -5.525) 5.682 7.162 ( 2.487 0.616 -1.552) 2.995 9.708 ( -10.776 -6.572 0.653) 12.639 10.143 ( -5.111 -6.615 -0.530) 8.377 10.949 ( -12.624 -12.231 -2.692) 17.782 12.336 ( 1.470 4.889 0.088) 5.106 14.239 ( -5.026 -0.692 -5.351) 7.374 14.552 ( 3.321 0.058 8.107) 8.761 ======================= Grid point 503 (94/165) ======================= q-point: ( 0.40 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.755 ( -0.404 13.505 -1.344) 13.577 3.087 ( 7.778 9.421 -8.456) 14.858 3.830 ( 2.054 -1.376 0.392) 2.503 3.961 ( -1.843 8.427 0.427) 8.637 5.544 ( 4.792 2.677 -0.081) 5.490 6.168 ( 9.353 -1.925 7.228) 11.976 6.359 ( 0.451 3.413 -1.281) 3.673 6.877 ( 0.585 -1.222 -3.694) 3.935 7.190 ( -0.038 0.723 0.491) 0.875 9.510 ( -6.108 -3.813 1.373) 7.330 10.056 ( -0.574 -2.861 -2.425) 3.794 10.658 ( -8.212 -8.659 -2.430) 12.179 12.397 ( -0.142 4.924 -0.444) 4.946 14.145 ( -4.707 -1.117 -1.056) 4.951 14.627 ( 5.422 0.123 2.431) 5.943 ======================= Grid point 504 (95/165) ======================= q-point: ( 0.47 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.839 ( -3.511 10.371 -3.493) 11.493 3.245 ( 1.442 4.094 -11.086) 11.905 3.834 ( 0.861 -0.318 2.714) 2.865 3.970 ( -5.724 7.117 1.948) 9.339 5.589 ( -0.438 -1.461 0.037) 1.525 6.197 ( -0.997 -7.049 8.152) 10.823 6.375 ( -1.832 2.169 -1.308) 3.126 6.867 ( 0.020 -1.874 -1.367) 2.320 7.167 ( -3.291 0.044 0.238) 3.299 9.441 ( 0.422 -0.130 1.607) 1.666 10.024 ( -0.937 -2.444 -2.402) 3.553 10.555 ( 3.177 -1.972 -2.986) 4.785 12.422 ( -2.269 4.170 -0.711) 4.800 14.064 ( -3.526 -0.907 1.191) 3.831 14.738 ( 7.288 0.464 -0.591) 7.327 ======================= Grid point 506 (96/165) ======================= q-point: (-0.47 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.837 ( -7.108 7.402 -3.389) 10.807 3.187 ( -7.887 -3.489 -7.233) 11.256 3.808 ( -6.087 -1.527 2.869) 6.900 3.984 ( 0.159 9.681 -4.366) 10.621 5.496 ( -6.582 -5.122 0.709) 8.370 6.001 ( -11.419 -10.501 9.960) 18.435 6.346 ( -3.311 1.112 -1.663) 3.868 6.837 ( -1.376 -2.093 0.837) 2.641 7.087 ( -5.282 -0.772 -2.511) 5.899 9.519 ( 6.646 3.470 1.263) 7.603 9.998 ( 1.350 -1.202 -1.652) 2.449 10.702 ( 12.018 2.712 -2.858) 12.647 12.403 ( -3.967 2.829 -0.530) 4.901 14.011 ( -2.236 0.132 2.140) 3.098 14.875 ( 8.319 -0.022 -1.672) 8.486 ======================= Grid point 507 (97/165) ======================= q-point: (-0.40 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.739 ( -11.143 3.976 -0.257) 11.834 2.953 ( -13.090 -6.268 -2.065) 14.659 3.631 ( -11.422 -1.817 1.244) 11.633 4.074 ( -1.170 4.488 -14.901) 15.606 5.293 ( -9.611 -5.268 3.291) 11.443 5.626 ( -19.416 -11.531 11.605) 25.390 6.288 ( -4.238 0.317 -1.660) 4.563 6.790 ( -1.743 -0.975 0.687) 2.112 6.988 ( -5.169 -0.878 -5.397) 7.524 9.716 ( 10.606 5.775 0.535) 12.089 10.077 ( 7.955 1.982 0.580) 8.219 10.969 ( 14.906 3.703 -2.804) 15.612 12.350 ( -4.412 1.395 -0.094) 4.628 13.989 ( -1.651 1.616 2.610) 3.486 15.007 ( 7.911 -1.751 -1.752) 8.290 ======================= Grid point 508 (98/165) ======================= q-point: (-0.33 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.535 ( -15.062 -0.132 6.015) 16.220 2.637 ( -16.571 -6.918 2.317) 18.106 3.416 ( -11.683 -1.021 -3.099) 12.130 3.946 ( -13.648 -6.160 -20.520) 25.402 5.091 ( -19.311 -6.488 11.330) 23.310 5.192 ( -9.659 -3.357 4.562) 11.197 6.214 ( -4.525 -0.079 -1.558) 4.787 6.780 ( 0.561 0.502 -3.238) 3.325 6.898 ( -4.218 0.378 -5.278) 6.767 9.969 ( 11.722 6.177 -0.081) 13.250 10.311 ( 15.359 5.259 4.674) 16.894 11.258 ( 14.817 3.136 -3.934) 15.647 12.290 ( -3.398 0.359 0.117) 3.419 13.974 ( -3.097 2.744 3.121) 5.183 15.100 ( 6.465 -4.405 -1.460) 7.958 ======================= Grid point 509 (99/165) ======================= q-point: (-0.27 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.238 ( -17.274 -3.858 12.576) 21.713 2.255 ( -20.139 -6.953 7.566) 22.609 3.227 ( -9.998 -0.229 -7.970) 12.788 3.551 ( -21.190 -9.294 -13.738) 26.910 4.545 ( -29.522 -9.387 10.889) 32.836 5.189 ( 1.045 4.413 -4.084) 6.103 6.138 ( -4.110 -0.177 -1.397) 4.344 6.713 ( -7.894 -1.497 -9.159) 12.184 6.976 ( 10.312 5.710 -1.082) 11.837 10.218 ( 10.673 5.290 0.030) 11.912 10.687 ( 21.186 6.884 9.324) 24.149 11.526 ( 13.450 2.593 -6.613) 15.210 12.248 ( -1.528 -0.199 -0.363) 1.583 13.914 ( -8.154 2.832 3.261) 9.227 15.142 ( 5.559 -7.137 -0.491) 9.060 ======================= Grid point 510 (100/165) ======================= q-point: (-0.20 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.825 ( -21.335 -6.235 13.408) 25.958 1.909 ( -16.381 -4.982 19.326) 25.819 3.025 ( -15.215 -5.752 -5.666) 17.225 3.161 ( -14.596 1.560 -5.574) 15.702 3.951 ( -30.185 -7.074 6.848) 31.750 5.254 ( 1.242 4.020 -13.295) 13.944 6.075 ( -3.118 -0.040 -1.238) 3.355 6.529 ( -11.984 -0.930 -9.545) 15.348 7.328 ( 23.685 7.403 2.531) 24.944 10.427 ( 8.462 4.162 0.825) 9.466 11.113 ( 20.722 3.345 11.202) 23.792 11.770 ( 11.921 4.131 -9.435) 15.754 12.234 ( 0.136 -0.583 -1.648) 1.753 13.721 ( -18.315 1.929 1.310) 18.462 15.175 ( 8.477 -8.476 2.659) 12.279 ======================= Grid point 515 (101/165) ======================= q-point: ( 0.13 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.138 ( 6.423 21.557 9.514) 24.423 2.189 ( 8.646 17.347 13.575) 23.663 3.235 ( 7.341 10.239 -11.208) 16.863 3.441 ( 7.181 16.210 -9.265) 20.004 4.447 ( 15.482 27.070 10.160) 32.798 5.304 ( 6.514 -2.776 -6.302) 9.479 6.140 ( 2.376 3.696 -1.332) 4.591 6.716 ( 5.861 6.477 -9.608) 12.985 7.079 ( -2.214 -12.335 -1.797) 12.660 10.287 ( -4.565 -10.415 -0.618) 11.388 10.762 ( -10.578 -19.021 9.570) 23.775 11.574 ( -5.072 -14.704 -6.458) 16.841 12.235 ( -0.168 2.195 -1.089) 2.456 14.016 ( 11.400 5.543 0.909) 12.709 14.932 ( -14.905 0.896 3.434) 15.322 ======================= Grid point 516 (102/165) ======================= q-point: ( 0.20 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.466 ( 6.064 23.003 9.358) 25.563 2.498 ( 8.993 14.458 4.553) 17.625 3.460 ( 8.673 6.995 -10.047) 15.003 3.713 ( 5.722 16.755 -10.392) 20.530 4.954 ( 15.187 20.570 8.002) 26.792 5.428 ( 11.321 -2.056 0.042) 11.506 6.224 ( 2.600 4.509 -1.414) 5.394 6.817 ( 2.168 0.101 -7.299) 7.615 7.029 ( 4.000 -1.935 -4.171) 6.094 10.073 ( -8.564 -10.085 -1.322) 13.297 10.414 ( -9.875 -15.302 5.717) 19.088 11.314 ( -8.085 -15.392 -3.839) 17.805 12.280 ( 1.459 4.563 0.052) 4.791 14.206 ( 7.873 -0.056 -1.923) 8.105 14.707 ( -12.865 1.931 5.634) 14.177 ======================= Grid point 517 (103/165) ======================= q-point: ( 0.27 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.735 ( 3.597 15.615 6.434) 17.267 2.813 ( 7.436 20.441 -0.739) 21.764 3.647 ( 7.460 2.478 -6.396) 10.134 3.949 ( 2.809 15.862 -7.535) 17.784 5.312 ( 8.551 10.863 2.207) 14.000 5.663 ( 17.106 -0.146 5.543) 17.982 6.311 ( 2.183 4.811 -1.459) 5.481 6.837 ( 1.574 -1.084 -5.201) 5.541 7.109 ( 4.512 1.051 -3.081) 5.564 9.817 ( -10.187 -8.729 -0.668) 13.432 10.153 ( -5.749 -9.947 1.434) 11.578 11.008 ( -10.178 -14.653 -1.997) 17.952 12.366 ( 1.981 6.390 0.449) 6.705 14.279 ( 1.410 -1.776 -6.572) 6.952 14.555 ( -5.695 0.720 9.078) 10.741 ======================= Grid point 518 (104/165) ======================= q-point: ( 0.33 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.913 ( 0.805 13.434 2.022) 13.610 3.116 ( 4.083 20.219 -3.450) 20.913 3.754 ( 4.826 -1.661 -1.819) 5.418 4.108 ( -1.713 14.466 -3.903) 15.081 5.492 ( 4.924 4.194 -0.210) 6.471 5.933 ( 14.738 -3.057 6.386) 16.350 6.386 ( 1.071 4.547 -1.383) 4.872 6.847 ( 1.064 -1.816 -3.574) 4.148 7.185 ( 2.383 2.025 -0.574) 3.180 9.582 ( -7.974 -6.378 0.354) 10.218 10.029 ( -0.828 -4.689 -1.290) 4.933 10.703 ( -9.238 -12.534 -1.398) 15.633 12.458 ( 0.621 7.329 0.105) 7.356 14.225 ( -4.980 -0.815 -4.205) 6.569 14.538 ( 3.214 -1.448 5.562) 6.585 ======================= Grid point 519 (105/165) ======================= q-point: ( 0.40 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.026 ( -2.571 12.636 -0.554) 12.907 3.312 ( -1.411 12.964 -6.486) 14.564 3.799 ( 2.982 -1.010 2.223) 3.854 4.176 ( -6.131 13.550 -1.800) 14.981 5.567 ( 1.557 -0.463 -0.474) 1.692 6.068 ( 7.182 -8.198 6.114) 12.497 6.429 ( -0.990 3.703 -1.314) 4.053 6.838 ( 0.616 -2.666 -1.875) 3.317 7.218 ( -1.203 2.087 0.727) 2.516 9.444 ( -2.474 -2.969 0.907) 3.970 10.004 ( 0.501 -2.191 -1.850) 2.910 10.495 ( -1.851 -7.829 -1.892) 8.264 12.519 ( -2.027 7.062 -0.388) 7.358 14.131 ( -4.995 -0.246 -0.335) 5.012 14.609 ( 6.743 -2.016 0.968) 7.104 ======================= Grid point 520 (106/165) ======================= q-point: (-0.53 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.068 ( -6.882 11.948 -1.679) 13.890 3.298 ( -7.865 1.284 -5.396) 9.624 3.839 ( 0.419 0.729 2.590) 2.723 4.187 ( -7.806 14.625 -3.444) 16.931 5.530 ( -3.110 -4.492 0.104) 5.464 6.014 ( -2.234 -11.020 7.027) 13.260 6.423 ( -3.292 2.721 -1.443) 4.508 6.820 ( 0.388 -2.638 -0.551) 2.723 7.179 ( -5.052 1.150 -0.111) 5.183 9.448 ( 4.217 0.773 0.862) 4.373 9.974 ( -0.690 -2.363 -1.594) 2.933 10.521 ( 9.590 -1.597 -2.051) 9.936 12.522 ( -4.825 5.507 -0.471) 7.337 14.062 ( -3.284 0.918 1.205) 3.617 14.717 ( 8.450 -2.701 -0.839) 8.911 ======================= Grid point 521 (107/165) ======================= q-point: (-0.47 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.017 ( -12.209 10.138 -0.452) 15.876 3.110 ( -11.831 -3.849 -2.204) 12.635 3.777 ( -6.846 -2.073 1.460) 7.300 4.209 ( -6.262 11.687 -10.395) 16.848 5.387 ( -7.128 -5.106 2.138) 9.025 5.788 ( -11.647 -10.453 8.779) 17.943 6.375 ( -4.720 1.686 -1.497) 5.230 6.799 ( -0.483 -1.430 -0.311) 1.541 7.086 ( -6.398 0.668 -2.628) 6.948 9.591 ( 9.593 3.543 0.236) 10.229 9.980 ( 3.994 -0.555 -0.665) 4.087 10.736 ( 14.885 0.796 -1.615) 14.993 12.467 ( -6.441 3.200 -0.088) 7.193 14.040 ( -1.711 2.947 1.486) 3.718 14.830 ( 8.791 -4.571 -0.958) 9.955 ======================= Grid point 522 (108/165) ======================= q-point: (-0.40 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.836 ( -16.687 0.702 5.891) 17.710 2.850 ( -15.366 0.096 -1.237) 15.416 3.605 ( -10.434 -1.354 -2.255) 10.760 4.124 ( -12.017 -0.256 -17.268) 21.039 5.248 ( -5.775 1.878 4.899) 7.802 5.429 ( -19.624 -8.033 9.689) 23.314 6.302 ( -5.257 0.914 -1.478) 5.537 6.783 ( -0.406 0.341 -2.012) 2.081 6.992 ( -5.549 1.372 -4.796) 7.461 9.819 ( 12.094 4.219 -0.781) 12.833 10.115 ( 11.373 1.817 2.151) 11.717 11.012 ( 16.188 0.971 -1.901) 16.328 12.379 ( -6.110 1.109 0.236) 6.214 14.054 ( -1.596 5.071 1.592) 5.549 14.914 ( 7.880 -7.562 -0.359) 10.928 ======================= Grid point 523 (109/165) ======================= q-point: (-0.33 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.526 ( -17.744 -2.925 7.284) 19.403 2.540 ( -20.560 -1.689 6.378) 21.593 3.418 ( -11.116 0.836 -7.356) 13.355 3.811 ( -18.817 -6.588 -16.216) 25.699 4.966 ( -26.832 -4.119 10.978) 29.282 5.247 ( -1.402 6.949 0.476) 7.105 6.219 ( -5.176 0.423 -1.393) 5.377 6.790 ( -0.973 0.796 -6.458) 6.579 6.944 ( -1.295 3.859 -3.957) 5.677 10.065 ( 12.327 3.057 -1.243) 12.761 10.394 ( 18.360 2.890 6.239) 19.606 11.294 ( 15.777 1.110 -3.595) 16.219 12.293 ( -4.199 -0.257 -0.073) 4.207 14.067 ( -4.151 6.498 1.783) 7.914 14.945 ( 6.508 -10.941 0.765) 12.753 ======================= Grid point 531 (110/165) ======================= q-point: ( 0.20 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.775 ( 5.416 13.775 1.933) 14.927 2.901 ( 10.545 20.264 7.218) 23.957 3.586 ( 4.094 6.152 -6.707) 9.980 4.061 ( 4.057 17.739 -13.280) 22.528 5.313 ( 5.259 12.742 3.313) 14.177 5.396 ( 13.726 2.360 7.507) 15.822 6.315 ( 2.969 4.674 -1.368) 5.704 6.802 ( 1.234 -0.892 -4.186) 4.454 7.040 ( 5.198 2.397 -4.064) 7.021 9.863 ( -6.506 -11.227 -1.551) 13.068 10.144 ( -5.506 -11.568 2.701) 13.093 11.020 ( -8.508 -14.725 -1.447) 17.067 12.385 ( 3.067 6.151 0.465) 6.889 14.176 ( 6.365 -2.522 -0.963) 6.914 14.730 ( -12.123 0.043 2.800) 12.443 ======================= Grid point 532 (111/165) ======================= q-point: ( 0.27 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.978 ( 3.956 11.469 -0.188) 12.134 3.272 ( 7.687 22.616 6.608) 24.784 3.670 ( 2.158 0.325 -4.703) 5.184 4.279 ( 0.885 17.387 -9.365) 19.768 5.458 ( 4.786 3.298 0.151) 5.814 5.661 ( 12.774 0.538 7.179) 14.663 6.406 ( 2.158 4.800 -1.299) 5.421 6.810 ( 0.987 -1.753 -3.078) 3.677 7.152 ( 4.400 3.433 -1.635) 5.816 9.640 ( -7.366 -9.188 -0.714) 11.798 9.998 ( -1.644 -5.549 -0.195) 5.790 10.727 ( -9.001 -13.966 -0.444) 16.621 12.506 ( 2.684 7.638 0.473) 8.110 14.232 ( 2.992 -2.582 -3.920) 5.566 14.555 ( -7.226 -0.895 4.938) 8.798 ======================= Grid point 533 (112/165) ======================= q-point: ( 0.33 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.133 ( 1.876 10.161 -1.572) 10.452 3.543 ( -4.389 19.153 2.530) 19.811 3.706 ( 6.561 -1.387 1.451) 6.861 4.422 ( -4.178 17.472 -6.760) 19.194 5.538 ( 2.010 0.471 -0.759) 2.199 5.820 ( 10.662 -8.496 4.781) 14.447 6.476 ( 0.430 4.618 -1.236) 4.800 6.799 ( 0.563 -3.080 -1.789) 3.606 7.243 ( 1.663 3.682 0.490) 4.070 9.460 ( -4.383 -5.929 -0.048) 7.373 9.970 ( 1.405 -1.116 -1.190) 2.153 10.466 ( -5.931 -11.534 -0.549) 12.982 12.610 ( 0.290 7.711 -0.014) 7.716 14.213 ( -3.532 -0.181 -2.676) 4.435 14.494 ( 2.397 -3.098 3.177) 5.044 ======================= Grid point 534 (113/165) ======================= q-point: ( 0.40 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.235 ( -1.259 8.812 -2.973) 9.385 3.497 ( -9.726 3.800 0.097) 10.443 3.843 ( 1.959 6.142 5.799) 8.671 4.487 ( -8.167 17.789 -6.475) 20.617 5.526 ( -1.562 -3.691 -0.592) 4.052 5.863 ( 6.375 -11.991 3.849) 14.116 6.503 ( -2.237 3.823 -1.253) 4.603 6.779 ( 1.011 -3.188 -0.791) 3.437 7.266 ( -2.692 2.607 1.092) 3.904 9.393 ( 1.407 -2.191 0.154) 2.608 9.976 ( -1.124 -0.589 -1.003) 1.617 10.358 ( 4.848 -6.046 -1.047) 7.820 12.654 ( -3.343 6.172 -0.376) 7.029 14.143 ( -4.625 1.694 0.101) 4.926 14.547 ( 7.206 -4.215 0.210) 8.350 ======================= Grid point 536 (114/165) ======================= q-point: (-0.53 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.226 ( -7.336 1.084 -4.643) 8.749 3.361 ( -11.739 8.336 3.562) 14.831 3.842 ( -4.452 -1.238 4.013) 6.120 4.489 ( -10.709 13.785 -9.394) 19.823 5.433 ( -3.758 -4.087 1.461) 5.741 5.801 ( -1.298 -9.692 4.811) 10.897 6.474 ( -4.520 2.172 -1.230) 5.163 6.776 ( 1.378 -1.560 -0.900) 2.268 7.208 ( -6.176 1.596 -0.068) 6.379 9.464 ( 7.550 0.693 -0.089) 7.583 9.941 ( -0.452 -0.830 -0.988) 1.367 10.491 ( 13.332 -1.453 -0.660) 13.427 12.615 ( -6.610 3.519 -0.143) 7.490 14.107 ( -2.534 3.675 0.403) 4.482 14.634 ( 8.216 -5.587 -0.105) 9.937 ======================= Grid point 537 (115/165) ======================= q-point: (-0.47 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.032 ( -12.243 -3.314 -1.439) 12.765 3.216 ( -17.743 8.389 5.276) 20.323 3.715 ( -5.863 -4.173 -1.259) 7.306 4.358 ( -14.156 1.670 -13.214) 19.437 5.359 ( -4.008 3.658 3.570) 6.495 5.626 ( -10.631 -5.199 6.871) 13.684 6.403 ( -5.377 0.889 -1.290) 5.600 6.788 ( 0.548 0.357 -2.012) 2.116 7.111 ( -6.487 1.862 -2.271) 7.120 9.643 ( 11.633 1.437 -0.774) 11.747 9.979 ( 5.551 0.522 0.044) 5.576 10.739 ( 16.202 -0.339 -0.486) 16.213 12.511 ( -7.867 1.028 0.359) 7.942 14.126 ( -0.825 5.632 -0.289) 5.699 14.704 ( 7.565 -7.901 0.980) 10.983 ======================= Grid point 548 (116/165) ======================= q-point: ( 0.27 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.193 ( 2.719 10.246 -2.203) 10.827 3.549 ( 11.775 1.840 2.998) 12.289 3.760 ( -1.923 12.074 4.892) 13.168 4.603 ( 4.392 14.819 -11.062) 19.007 5.454 ( 6.365 -2.069 1.988) 6.982 5.677 ( -1.559 0.199 3.334) 3.685 6.497 ( 2.529 4.389 -1.028) 5.169 6.768 ( -0.521 -2.448 -1.557) 2.947 7.235 ( 3.854 4.575 0.154) 5.985 9.471 ( -4.537 -7.619 -0.541) 8.884 9.943 ( 0.905 -0.177 -0.839) 1.247 10.468 ( -7.940 -12.256 0.061) 14.604 12.649 ( 3.508 6.492 0.087) 7.380 14.193 ( 4.309 -1.056 -1.651) 4.733 14.518 ( -7.717 -2.849 1.994) 8.464 ======================= Grid point 549 (117/165) ======================= q-point: ( 0.33 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.321 ( 1.019 8.901 -2.514) 9.305 3.582 ( -1.299 -5.149 -1.571) 5.538 3.923 ( 1.375 12.548 12.548) 17.799 4.776 ( -3.309 17.802 -9.675) 20.529 5.518 ( 1.081 -2.184 -0.577) 2.504 5.615 ( 4.295 -11.545 1.700) 12.435 6.567 ( 0.080 4.612 -0.874) 4.695 6.731 ( 0.175 -3.766 -0.787) 3.851 7.313 ( 0.544 3.055 1.497) 3.445 9.361 ( -1.249 -3.828 -0.458) 4.052 9.989 ( 1.521 3.083 -0.641) 3.497 10.257 ( -2.677 -9.717 -0.146) 10.080 12.739 ( 0.098 5.000 -0.356) 5.014 14.231 ( -1.640 2.324 -0.999) 3.015 14.416 ( 1.283 -4.822 1.281) 5.151 ======================= Grid point 550 (118/165) ======================= q-point: (-0.60 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.351 ( -6.049 1.912 -3.398) 7.197 3.526 ( -0.683 2.064 0.115) 2.177 3.953 ( -7.196 2.763 11.714) 14.023 4.805 ( -11.368 10.940 -10.297) 18.840 5.447 ( -1.926 -2.053 0.810) 2.929 5.651 ( 7.830 -8.083 0.988) 11.297 6.568 ( -4.008 2.227 -0.868) 4.666 6.725 ( 2.660 -1.745 -0.688) 3.255 7.308 ( -3.541 1.414 1.436) 4.075 9.362 ( 4.012 -0.875 -0.463) 4.132 9.980 ( -4.088 0.763 -0.612) 4.204 10.266 ( 10.355 -3.049 -0.169) 10.796 12.740 ( -4.231 2.331 -0.384) 4.846 14.199 ( -4.011 3.735 -0.130) 5.482 14.452 ( 6.917 -5.000 0.396) 8.544 ======================= Grid point 564 (119/165) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.471 ( -2.675 -5.349 -2.107) 6.341 3.471 ( 2.675 5.349 -2.107) 6.341 4.048 ( -0.000 -0.000 15.012) 15.012 5.004 ( -0.000 -0.000 -10.867) 10.867 5.472 ( -0.926 -1.852 0.001) 2.071 5.472 ( 0.926 1.852 0.001) 2.071 6.653 ( -1.854 -3.709 -0.589) 4.188 6.653 ( 1.854 3.709 -0.589) 4.188 7.346 ( -0.000 -0.000 1.925) 1.925 9.322 ( -0.000 -0.000 -0.645) 0.645 10.091 ( -3.229 -6.458 -0.193) 7.222 10.091 ( 3.229 6.458 -0.193) 7.222 12.790 ( -0.000 -0.000 -0.549) 0.549 14.310 ( -2.585 -5.170 0.152) 5.783 14.310 ( 2.585 5.170 0.152) 5.782 ======================= Grid point 723 (120/165) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.842 ( 0.000 0.000 16.546) 16.546 1.842 ( 0.000 -0.000 16.546) 16.546 2.686 ( 0.000 0.000 -11.071) 11.071 2.686 ( 0.000 -0.000 -11.071) 11.071 2.990 ( -0.000 0.000 27.270) 27.270 4.744 ( 0.000 0.000 -21.290) 21.290 5.987 ( -0.000 0.000 -0.435) 0.435 5.987 ( 0.000 -0.000 -0.435) 0.435 9.521 ( 0.000 -0.000 1.906) 1.906 10.738 ( 0.000 0.000 1.360) 1.360 10.738 ( 0.000 -0.000 1.360) 1.360 12.186 ( -0.000 0.000 -1.080) 1.080 12.186 ( 0.000 0.000 -1.080) 1.080 12.659 ( 0.000 0.000 -0.638) 0.638 15.780 ( 0.000 0.000 0.432) 0.432 ======================= Grid point 724 (121/165) ======================= q-point: ( 0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.849 ( 2.558 1.477 18.137) 18.376 1.956 ( 7.923 4.575 17.330) 19.597 2.585 ( -3.741 -2.160 -7.217) 8.411 2.755 ( 4.678 2.701 -11.980) 13.141 3.264 ( 19.909 11.495 18.380) 29.434 4.793 ( 4.352 2.513 -19.325) 19.968 5.996 ( 0.816 0.471 -0.535) 1.083 6.067 ( 6.823 3.939 -1.203) 7.970 8.756 ( -45.720 -26.396 3.174) 52.888 10.710 ( -3.183 -1.838 0.059) 3.676 11.226 ( 21.237 12.261 2.303) 24.630 12.107 ( -7.283 -4.205 -3.963) 9.297 12.173 ( -0.494 -0.285 0.156) 0.591 12.882 ( 20.022 11.560 -1.014) 23.142 15.618 ( -13.134 -7.583 1.934) 15.288 ======================= Grid point 725 (122/165) ======================= q-point: ( 0.13 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( 6.113 3.529 17.086) 18.487 2.177 ( 10.686 6.170 24.648) 27.565 2.581 ( 4.177 2.411 -17.006) 17.677 2.897 ( 7.932 4.580 -11.507) 14.707 3.798 ( 26.253 15.157 13.173) 33.053 4.938 ( 8.316 4.801 -15.378) 18.130 6.024 ( 1.673 0.966 -0.657) 2.041 6.268 ( 10.275 5.932 -3.186) 12.285 7.834 ( -33.859 -19.548 0.871) 39.106 10.593 ( -7.157 -4.132 -0.939) 8.318 11.406 ( -4.094 -2.364 9.253) 10.391 11.882 ( -11.447 -6.609 -11.397) 17.453 12.168 ( 0.217 0.125 1.187) 1.213 13.446 ( 25.363 14.643 -2.627) 29.404 15.276 ( -15.150 -8.747 5.991) 18.491 ======================= Grid point 726 (123/165) ======================= q-point: ( 0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.111 ( 7.779 4.491 13.823) 16.485 2.385 ( 7.478 4.317 20.840) 22.558 2.807 ( 15.470 8.932 -16.878) 24.576 3.109 ( 10.649 6.148 -9.758) 15.698 4.405 ( 26.376 15.228 10.051) 32.072 5.157 ( 10.926 6.308 -12.376) 17.673 6.072 ( 2.547 1.471 -0.785) 3.044 6.500 ( 9.650 5.572 -5.084) 12.248 7.252 ( -17.770 -10.260 -2.887) 20.721 10.391 ( -10.554 -6.093 -1.101) 12.236 11.122 ( -18.668 -10.778 8.684) 23.240 11.637 ( -10.320 -5.958 -11.080) 16.272 12.186 ( 1.317 0.761 1.507) 2.141 13.901 ( 14.074 8.125 -4.559) 16.878 14.995 ( -9.159 -5.288 10.596) 14.971 ======================= Grid point 727 (124/165) ======================= q-point: ( 0.27 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.288 ( 7.630 4.405 9.539) 12.986 2.543 ( 7.007 4.046 9.601) 12.556 3.211 ( 18.575 10.724 -7.363) 22.677 3.367 ( 11.835 6.833 -7.187) 15.441 4.935 ( 19.311 11.149 6.680) 23.278 5.442 ( 14.945 8.628 -9.967) 19.928 6.137 ( 3.169 1.829 -0.908) 3.770 6.679 ( 5.682 3.281 -5.092) 8.305 7.016 ( -3.562 -2.056 -5.592) 6.942 10.128 ( -12.317 -7.111 -0.529) 14.232 10.668 ( -19.774 -11.416 3.106) 23.043 11.389 ( -11.992 -6.924 -5.512) 14.904 12.226 ( 2.212 1.277 1.158) 2.805 14.092 ( 3.798 2.193 -5.858) 7.318 14.856 ( -3.765 -2.174 12.986) 13.695 ======================= Grid point 728 (125/165) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.447 ( 6.321 3.650 5.313) 9.028 2.708 ( 7.464 4.309 4.172) 9.575 3.586 ( 13.668 7.891 -2.480) 15.976 3.626 ( 10.704 6.180 -4.380) 13.113 5.264 ( 10.822 6.248 1.030) 12.539 5.830 ( 18.122 10.463 -4.956) 21.504 6.210 ( 3.181 1.836 -1.004) 3.807 6.763 ( 2.500 1.443 -2.748) 3.986 7.039 ( 3.819 2.205 -6.829) 8.129 9.852 ( -11.676 -6.741 0.252) 13.485 10.281 ( -13.713 -7.917 -0.248) 15.836 11.095 ( -13.821 -7.980 -2.054) 16.091 12.281 ( 2.461 1.421 0.539) 2.893 14.123 ( -0.180 -0.104 -5.083) 5.087 14.793 ( -2.302 -1.329 11.467) 11.771 ======================= Grid point 729 (126/165) ======================= q-point: ( 0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.569 ( 4.395 2.537 1.707) 5.354 2.870 ( 6.670 3.851 0.599) 7.725 3.807 ( 5.993 3.460 -0.416) 6.932 3.833 ( 7.232 4.175 -1.757) 8.533 5.467 ( 7.410 4.278 -0.694) 8.584 6.197 ( 13.320 7.690 -1.465) 15.450 6.275 ( 2.358 1.361 -1.018) 2.907 6.806 ( 1.233 0.712 -1.569) 2.119 7.133 ( 3.776 2.180 -4.546) 6.299 9.621 ( -8.404 -4.852 0.786) 9.736 10.064 ( -5.543 -3.200 -1.886) 6.673 10.784 ( -12.981 -7.494 -0.587) 15.000 12.332 ( 1.922 1.110 -0.001) 2.219 14.110 ( -0.694 -0.401 -3.109) 3.211 14.746 ( -1.631 -0.941 7.459) 7.693 ======================= Grid point 730 (127/165) ======================= q-point: ( 0.47 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.643 ( 2.131 1.230 -1.083) 2.689 2.994 ( 3.903 2.254 -3.352) 5.617 3.879 ( 1.061 0.613 0.857) 1.496 3.940 ( 2.038 1.177 0.476) 2.401 5.587 ( 2.771 1.600 -0.232) 3.208 6.311 ( 0.817 0.472 -0.917) 1.315 6.395 ( 3.571 2.062 2.218) 4.682 6.822 ( 0.440 0.254 -1.938) 2.004 7.186 ( 0.512 0.296 -0.592) 0.837 9.489 ( -2.991 -1.727 0.902) 3.570 10.006 ( -0.754 -0.436 -1.794) 1.994 10.556 ( -5.799 -3.348 -0.932) 6.761 12.362 ( 0.740 0.427 -0.306) 0.907 14.093 ( -0.898 -0.518 -0.510) 1.155 14.733 ( 0.800 0.462 2.174) 2.363 ======================= Grid point 731 (128/165) ======================= q-point: (-0.47 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.664 ( -0.253 -0.146 -2.997) 3.011 3.030 ( -0.968 -0.559 -6.515) 6.611 3.881 ( -0.614 -0.354 0.583) 0.918 3.920 ( -3.832 -2.212 2.301) 4.987 5.580 ( -3.463 -1.999 0.415) 4.020 6.310 ( -0.966 -0.558 -0.755) 1.347 6.348 ( -7.477 -4.317 6.243) 10.654 6.832 ( 0.278 0.161 -2.396) 2.417 7.144 ( -4.156 -2.399 2.830) 5.571 9.492 ( 3.200 1.848 0.671) 3.756 9.990 ( -0.391 -0.226 -0.351) 0.572 10.570 ( 6.738 3.890 -2.176) 8.079 12.363 ( -0.661 -0.382 -0.375) 0.850 14.069 ( -1.135 -0.655 1.758) 2.193 14.788 ( 3.879 2.240 -2.757) 5.259 ======================= Grid point 732 (129/165) ======================= q-point: (-0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.633 ( -2.537 -1.465 -3.974) 4.937 2.950 ( -5.858 -3.382 -6.019) 9.054 3.772 ( -9.021 -5.208 3.690) 11.051 3.841 ( -3.691 -2.131 -4.126) 5.932 5.443 ( -8.020 -4.630 1.526) 9.385 6.079 ( -15.900 -9.180 9.059) 20.473 6.270 ( -2.419 -1.397 -0.634) 2.865 6.821 ( -1.413 -0.816 -2.038) 2.610 7.018 ( -6.343 -3.662 4.815) 8.765 9.626 ( 8.362 4.828 0.348) 9.662 10.036 ( 5.411 3.124 0.704) 6.288 10.802 ( 12.489 7.210 -2.154) 14.581 12.335 ( -1.724 -0.995 -0.325) 2.017 14.047 ( -0.710 -0.410 3.023) 3.132 14.894 ( 5.099 2.944 -6.106) 8.483 ======================= Grid point 733 (130/165) ======================= q-point: (-0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.551 ( -4.612 -2.663 -3.789) 6.536 2.783 ( -8.552 -4.938 -1.761) 10.031 3.527 ( -12.224 -7.058 4.250) 14.741 3.673 ( -11.710 -6.761 -11.552) 17.784 5.255 ( -7.989 -4.612 1.878) 9.414 5.650 ( -21.527 -12.428 11.446) 27.366 6.206 ( -3.170 -1.830 -0.578) 3.706 6.763 ( -3.855 -2.226 -2.064) 4.907 6.897 ( -3.331 -1.923 5.026) 6.329 9.852 ( 11.223 6.480 0.298) 12.963 10.254 ( 13.920 8.037 2.312) 16.239 11.092 ( 12.504 7.219 -1.734) 14.542 12.291 ( -2.054 -1.186 -0.381) 2.402 14.034 ( -0.726 -0.419 3.752) 3.845 15.002 ( 4.234 2.444 -8.016) 9.389 ======================= Grid point 734 (131/165) ======================= q-point: (-0.27 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.426 ( -6.455 -3.727 -1.863) 7.683 2.574 ( -9.965 -5.754 6.465) 13.199 3.241 ( -12.600 -7.274 3.119) 14.879 3.327 ( -17.672 -10.203 -17.746) 27.043 5.005 ( -20.071 -11.588 2.763) 23.341 5.207 ( -11.792 -6.808 9.055) 16.352 6.133 ( -3.144 -1.815 -0.527) 3.669 6.645 ( -6.571 -3.794 -2.156) 7.888 6.912 ( 5.563 3.212 3.699) 7.413 10.114 ( 11.572 6.681 0.762) 13.384 10.656 ( 21.246 12.266 4.506) 24.943 11.346 ( 9.726 5.615 -1.851) 11.382 12.248 ( -1.658 -0.957 -0.752) 2.056 13.993 ( -3.638 -2.100 4.044) 5.831 15.084 ( 3.219 1.858 -8.381) 9.168 ======================= Grid point 735 (132/165) ======================= q-point: (-0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.264 ( -7.771 -4.486 2.334) 9.271 2.327 ( -11.899 -6.870 18.322) 22.902 2.949 ( -14.352 -8.286 -21.761) 27.352 2.979 ( -10.202 -5.890 -0.330) 11.785 4.426 ( -27.785 -16.042 9.643) 33.501 5.037 ( -6.375 -3.680 -3.228) 8.038 6.068 ( -2.524 -1.457 -0.452) 2.949 6.469 ( -8.906 -5.142 -2.261) 10.530 7.187 ( 19.444 11.226 2.871) 22.635 10.360 ( 9.976 5.760 1.600) 11.630 11.181 ( 24.113 13.922 6.781) 28.657 11.520 ( 5.371 3.101 -3.647) 7.195 12.219 ( -0.936 -0.541 -1.401) 1.770 13.826 ( -12.170 -7.027 2.883) 14.346 15.172 ( 5.373 3.102 -6.105) 8.705 ======================= Grid point 736 (133/165) ======================= q-point: (-0.13 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.060 ( -10.797 -6.234 24.164) 27.191 2.085 ( -7.723 -4.459 7.861) 11.888 2.711 ( -6.675 -3.854 -17.179) 18.829 2.792 ( -6.276 -3.624 -4.976) 8.791 3.805 ( -26.401 -15.243 12.594) 32.985 4.896 ( -5.844 -3.374 -12.167) 13.913 6.021 ( -1.631 -0.942 -0.389) 1.923 6.256 ( -9.496 -5.483 -2.016) 11.149 7.806 ( 35.356 20.413 3.361) 40.963 10.556 ( 7.265 4.194 2.273) 8.691 11.539 ( -2.270 -1.311 3.728) 4.557 11.713 ( 19.185 11.077 -2.498) 22.294 12.204 ( -0.414 -0.239 -1.936) 1.995 13.417 ( -23.513 -13.575 0.283) 27.152 15.355 ( 11.000 6.351 -1.675) 12.812 ======================= Grid point 737 (134/165) ======================= q-point: (-0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.876 ( -4.984 -2.877 21.220) 21.986 1.930 ( -5.684 -3.281 12.890) 14.465 2.645 ( 0.766 0.442 -8.703) 8.747 2.696 ( -2.253 -1.301 -8.774) 9.151 3.269 ( -20.097 -11.603 17.425) 29.020 4.787 ( -3.577 -2.065 -18.874) 19.321 5.994 ( -0.746 -0.431 -0.380) 0.942 6.066 ( -6.587 -3.803 -1.125) 7.689 8.753 ( 46.281 26.720 3.497) 53.555 10.685 ( 4.072 2.351 2.235) 5.206 11.262 ( -23.711 -13.690 -0.680) 27.388 12.063 ( 10.628 6.136 -0.147) 12.273 12.196 ( -0.361 -0.208 -1.882) 1.928 12.880 ( -19.583 -11.306 -0.812) 22.627 15.631 ( 11.536 6.660 0.692) 13.338 ======================= Grid point 739 (135/165) ======================= q-point: ( 0.07 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( 1.284 8.586 18.383) 20.330 2.087 ( 8.144 8.561 18.055) 21.578 2.604 ( -2.393 4.529 -12.648) 13.646 2.821 ( 7.012 5.042 -10.287) 13.432 3.644 ( 14.222 25.197 13.944) 32.118 4.876 ( 4.728 5.670 -15.378) 17.058 6.015 ( 0.999 1.491 -0.504) 1.864 6.202 ( 5.699 9.153 -2.221) 11.008 8.041 ( -21.634 -39.184 2.675) 44.840 10.617 ( -2.170 -6.893 0.862) 7.278 11.463 ( -1.193 6.676 4.599) 8.194 11.882 ( -3.682 -17.425 -4.733) 18.428 12.184 ( -1.313 0.664 -1.223) 1.913 13.284 ( 15.870 25.849 -1.164) 30.354 15.397 ( -10.296 -12.844 2.000) 16.582 ======================= Grid point 740 (136/165) ======================= q-point: ( 0.13 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.090 ( 4.010 10.505 14.537) 18.378 2.325 ( 8.120 9.023 23.048) 26.049 2.700 ( 6.739 9.490 -19.486) 22.697 3.019 ( 8.717 8.199 -9.981) 15.583 4.188 ( 20.455 23.546 10.974) 33.064 5.048 ( 8.524 6.053 -11.796) 15.762 6.057 ( 1.706 2.407 -0.666) 3.025 6.411 ( 8.153 8.054 -4.026) 12.147 7.402 ( -16.990 -21.771 -0.601) 27.623 10.468 ( -6.535 -8.259 -0.504) 10.544 11.298 ( -14.813 -10.896 10.877) 21.365 11.660 ( -3.623 -13.321 -11.367) 17.883 12.182 ( 0.183 1.232 0.218) 1.264 13.774 ( 14.567 16.453 -2.323) 22.098 15.103 ( -10.789 -7.888 5.681) 14.522 ======================= Grid point 741 (137/165) ======================= q-point: ( 0.20 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.278 ( 4.674 12.405 10.027) 16.622 2.511 ( 4.199 8.648 13.964) 16.953 3.014 ( 16.293 11.585 -11.706) 23.167 3.272 ( 9.933 10.628 -8.148) 16.674 4.748 ( 19.323 19.021 8.627) 28.453 5.277 ( 12.144 5.616 -9.973) 16.687 6.119 ( 2.233 3.310 -0.822) 4.077 6.609 ( 6.922 5.209 -5.133) 10.070 7.055 ( -6.551 -8.681 -3.681) 11.481 10.242 ( -9.905 -8.925 -0.793) 13.356 10.860 ( -18.399 -16.091 5.427) 25.038 11.461 ( -6.848 -10.849 -6.618) 14.436 12.215 ( 1.493 2.446 0.858) 2.991 14.060 ( 5.728 7.221 -4.320) 10.179 14.902 ( -5.939 -4.162 9.782) 12.177 ======================= Grid point 742 (138/165) ======================= q-point: ( 0.27 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.479 ( 2.789 14.947 5.736) 16.251 2.660 ( 4.260 7.892 6.722) 11.208 3.404 ( 16.277 8.573 -4.398) 18.915 3.550 ( 9.433 11.950 -5.603) 16.223 5.156 ( 11.165 10.846 3.536) 15.962 5.599 ( 18.475 7.093 -6.260) 20.756 6.194 ( 2.346 3.904 -0.980) 4.658 6.730 ( 3.364 1.979 -3.556) 5.280 6.992 ( 2.821 -0.129 -6.065) 6.690 9.974 ( -11.084 -8.487 -0.342) 13.964 10.424 ( -14.922 -13.107 1.352) 19.907 11.208 ( -10.343 -11.008 -2.882) 15.377 12.275 ( 1.709 3.831 0.712) 4.255 14.140 ( -0.439 2.345 -5.271) 5.786 14.804 ( -2.173 -3.264 11.181) 11.849 ======================= Grid point 743 (139/165) ======================= q-point: ( 0.33 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.649 ( -1.433 16.836 2.656) 17.105 2.814 ( 5.619 6.411 2.496) 8.883 3.695 ( 10.519 3.945 -1.117) 11.290 3.802 ( 6.241 10.901 -2.864) 12.884 5.385 ( 7.568 5.745 -0.540) 9.517 5.983 ( 17.980 4.687 -2.157) 18.706 6.270 ( 1.903 4.144 -1.112) 4.694 6.786 ( 1.944 0.860 -1.755) 2.756 7.081 ( 4.916 2.332 -5.674) 7.861 9.719 ( -9.634 -6.796 0.333) 11.795 10.126 ( -7.845 -7.571 -1.017) 10.950 10.908 ( -11.898 -10.750 -0.856) 16.058 12.341 ( 0.881 4.774 0.278) 4.862 14.131 ( -1.688 0.689 -4.213) 4.590 14.746 ( -0.996 -3.421 9.017) 9.695 ======================= Grid point 744 (140/165) ======================= q-point: ( 0.40 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.755 ( -4.807 15.699 0.832) 16.440 2.963 ( 4.309 5.785 -1.836) 7.443 3.840 ( 4.325 0.641 0.600) 4.413 3.960 ( 1.298 8.257 -0.770) 8.394 5.536 ( 5.172 2.432 -0.711) 5.760 6.246 ( 9.699 -1.293 0.252) 9.788 6.342 ( 2.380 3.700 -0.781) 4.468 6.812 ( 0.801 -0.104 -1.474) 1.681 7.173 ( 2.572 2.195 -2.433) 4.166 9.533 ( -5.476 -4.086 0.742) 6.872 10.006 ( -1.205 -2.581 -1.935) 3.443 10.626 ( -8.942 -8.350 -0.375) 12.240 12.391 ( -0.662 4.937 -0.109) 4.982 14.109 ( -1.352 0.182 -1.973) 2.399 14.709 ( 0.653 -2.777 4.673) 5.475 ======================= Grid point 745 (141/165) ======================= q-point: ( 0.47 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.796 ( -7.061 13.358 -0.592) 15.121 3.051 ( 0.040 3.682 -5.756) 6.833 3.877 ( 0.584 -0.522 1.127) 1.373 4.004 ( -4.009 5.313 0.971) 6.727 5.590 ( 0.228 -1.308 0.038) 1.328 6.301 ( 1.149 -3.563 1.148) 3.916 6.382 ( -0.941 -1.247 1.921) 2.476 6.821 ( 0.718 -0.481 -1.901) 2.089 7.190 ( -2.348 0.248 1.081) 2.597 9.467 ( 0.512 -0.623 0.701) 1.069 9.987 ( -0.183 -1.463 -0.967) 1.763 10.504 ( 2.009 -1.867 -1.466) 3.110 12.411 ( -2.437 4.315 -0.304) 4.965 14.086 ( -1.397 -0.127 0.648) 1.546 14.726 ( 3.804 -1.242 -0.390) 4.021 ======================= Grid point 747 (142/165) ======================= q-point: (-0.47 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.778 ( -8.949 10.702 -1.781) 14.064 3.027 ( -5.147 0.225 -6.711) 8.461 3.849 ( -3.371 -2.445 0.329) 4.177 3.938 ( -7.962 3.600 0.366) 8.746 5.516 ( -5.414 -4.171 1.043) 6.914 6.185 ( -7.693 -10.668 6.332) 14.597 6.325 ( -3.936 0.986 -0.010) 4.058 6.822 ( 0.125 -1.167 -1.728) 2.089 7.101 ( -6.632 -1.871 3.383) 7.676 9.538 ( 6.399 2.733 0.366) 6.968 9.982 ( 2.346 -0.367 0.218) 2.385 10.646 ( 11.854 3.571 -2.085) 12.554 12.393 ( -3.841 3.125 -0.297) 4.960 14.063 ( -1.180 0.244 2.421) 2.704 14.807 ( 6.280 -0.374 -4.308) 7.625 ======================= Grid point 748 (143/165) ======================= q-point: (-0.40 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.703 ( -10.406 7.502 -2.549) 13.079 2.895 ( -8.759 -1.967 -3.711) 9.714 3.682 ( -11.423 -4.455 2.470) 12.507 3.814 ( -10.165 -0.414 -7.371) 12.563 5.354 ( -7.986 -3.808 2.278) 9.136 5.858 ( -16.728 -12.540 9.155) 22.823 6.263 ( -4.311 0.422 -0.514) 4.362 6.794 ( -1.927 -1.865 -1.437) 3.043 6.961 ( -6.524 -2.016 3.975) 7.901 9.722 ( 10.497 4.807 0.040) 11.545 10.100 ( 10.417 3.364 1.351) 11.030 10.918 ( 14.424 4.481 -1.714) 15.201 12.346 ( -4.310 1.696 -0.242) 4.638 14.054 ( -0.868 1.368 3.314) 3.689 14.914 ( 6.622 -1.015 -6.579) 9.390 ======================= Grid point 749 (144/165) ======================= q-point: (-0.33 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.573 ( -11.154 3.285 -2.269) 11.847 2.709 ( -10.639 -1.966 2.624) 11.133 3.407 ( -14.377 -6.248 1.214) 15.723 3.552 ( -17.212 -4.632 -12.688) 21.879 5.192 ( -9.512 -1.480 0.475) 9.638 5.402 ( -20.880 -11.967 11.579) 26.707 6.189 ( -4.475 -0.017 -0.563) 4.510 6.716 ( -4.938 -2.286 -2.062) 5.819 6.882 ( -0.504 0.281 3.379) 3.427 9.969 ( 12.316 5.226 0.111) 13.379 10.404 ( 19.135 7.001 3.231) 20.630 11.193 ( 13.096 3.229 -1.585) 13.581 12.287 ( -3.655 0.359 -0.401) 3.695 14.049 ( -2.418 2.170 3.773) 4.979 15.002 ( 5.723 -2.435 -7.346) 9.625 ======================= Grid point 750 (145/165) ======================= q-point: (-0.27 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.391 ( -11.210 -1.729 1.850) 11.492 2.500 ( -12.464 -0.662 11.495) 16.969 3.078 ( -15.035 -9.383 -9.170) 19.955 3.212 ( -17.143 -1.393 -9.646) 19.720 4.787 ( -28.469 -9.252 7.709) 30.911 5.132 ( -7.160 -1.160 0.576) 7.276 6.116 ( -3.977 -0.158 -0.546) 4.017 6.581 ( -8.237 -2.396 -2.651) 8.979 6.989 ( 11.556 4.155 2.160) 12.468 10.225 ( 11.912 4.510 0.643) 12.753 10.865 ( 25.413 8.458 5.574) 27.357 11.412 ( 9.746 1.504 -2.706) 10.226 12.235 ( -2.220 -0.656 -0.880) 2.477 13.983 ( -8.583 1.170 3.258) 9.255 15.070 ( 6.186 -3.045 -5.926) 9.092 ======================= Grid point 751 (146/165) ======================= q-point: (-0.20 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.163 ( -11.100 -5.292 12.329) 17.414 2.280 ( -13.389 1.315 16.831) 21.547 2.770 ( -10.150 -7.405 -16.777) 20.960 2.966 ( -12.413 1.805 -8.153) 14.961 4.195 ( -30.972 -6.646 10.798) 33.467 5.001 ( -7.991 0.266 -8.182) 11.439 6.055 ( -2.957 -0.104 -0.502) 3.001 6.397 ( -10.732 -1.731 -2.790) 11.223 7.375 ( 27.902 6.492 1.863) 28.707 10.449 ( 9.872 3.142 1.144) 10.423 11.369 ( 22.889 2.891 11.342) 25.708 11.561 ( 7.388 3.614 -9.243) 12.373 12.201 ( -0.712 -1.218 -1.385) 1.977 13.741 ( -20.605 -1.273 0.939) 20.665 15.182 ( 10.738 -2.062 -1.764) 11.076 ======================= Grid point 756 (147/165) ======================= q-point: ( 0.13 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.335 ( 4.056 13.501 8.118) 16.268 2.525 ( 7.456 11.209 15.061) 20.200 2.943 ( 5.948 15.077 -14.787) 21.940 3.224 ( 9.448 12.737 -8.111) 17.813 4.682 ( 13.924 26.096 9.127) 30.955 5.160 ( 7.458 5.010 -6.116) 10.868 6.117 ( 2.211 3.659 -0.664) 4.327 6.564 ( 5.173 7.261 -3.969) 9.759 7.052 ( -5.464 -13.105 -0.679) 14.215 10.278 ( -5.757 -11.044 -0.238) 12.457 10.951 ( -13.491 -22.463 6.536) 27.006 11.437 ( -3.770 -10.042 -5.100) 11.877 12.221 ( 0.896 2.821 -0.312) 2.976 14.024 ( 7.678 8.477 0.051) 11.438 14.984 ( -8.272 -4.342 1.295) 9.432 ======================= Grid point 757 (148/165) ======================= q-point: ( 0.20 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.552 ( 5.557 13.763 3.845) 15.332 2.740 ( 2.531 15.466 9.907) 18.541 3.240 ( 12.502 11.058 -7.755) 18.405 3.525 ( 9.595 14.981 -6.679) 19.003 5.116 ( 9.500 17.623 6.648) 21.095 5.373 ( 14.027 4.512 -5.293) 15.657 6.198 ( 2.407 4.581 -0.817) 5.239 6.694 ( 3.600 3.321 -3.580) 6.067 6.944 ( 1.399 -2.250 -3.349) 4.271 10.048 ( -8.381 -10.699 -0.795) 13.614 10.517 ( -13.361 -17.940 3.002) 22.570 11.238 ( -6.988 -11.917 -2.608) 14.058 12.285 ( 2.149 4.720 0.375) 5.200 14.158 ( 2.123 2.580 -2.270) 4.039 14.830 ( -5.426 -3.350 5.327) 8.309 ======================= Grid point 758 (149/165) ======================= q-point: ( 0.27 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.777 ( 5.943 11.209 0.712) 12.707 2.919 ( -2.748 21.819 5.850) 22.756 3.538 ( 12.514 4.986 -1.961) 13.612 3.819 ( 7.142 14.985 -4.576) 17.219 5.341 ( 4.947 7.656 0.250) 9.119 5.713 ( 17.980 4.445 -0.934) 18.545 6.283 ( 2.044 5.021 -0.944) 5.503 6.759 ( 2.150 0.996 -1.794) 2.972 7.017 ( 5.340 2.809 -4.905) 7.776 9.801 ( -8.842 -9.056 -0.514) 12.667 10.177 ( -8.974 -11.470 0.459) 14.571 10.975 ( -9.566 -12.589 -0.901) 15.837 12.376 ( 1.829 6.402 0.452) 6.673 14.172 ( -1.557 0.721 -3.814) 4.182 14.729 ( -2.308 -4.261 7.236) 8.709 ======================= Grid point 759 (150/165) ======================= q-point: ( 0.33 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.954 ( 3.621 7.766 1.217) 8.654 3.074 ( -6.382 25.252 -0.017) 26.046 3.744 ( 8.140 1.327 1.382) 8.363 4.039 ( 2.293 13.043 -2.540) 13.484 5.476 ( 4.714 3.365 -1.385) 5.955 6.007 ( 14.670 -2.265 0.457) 14.851 6.360 ( 1.175 4.809 -0.951) 5.041 6.791 ( 1.327 -0.494 -1.306) 1.926 7.142 ( 4.563 4.132 -3.200) 6.938 9.587 ( -6.802 -6.706 0.149) 9.553 10.001 ( -2.538 -4.871 -1.222) 5.627 10.687 ( -9.574 -11.578 -0.038) 15.024 12.462 ( 0.060 7.316 0.203) 7.319 14.144 ( -2.103 0.708 -3.171) 3.870 14.663 ( -0.082 -4.885 5.732) 7.532 ======================= Grid point 760 (151/165) ======================= q-point: ( 0.40 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.049 ( -1.740 8.577 2.415) 9.078 3.178 ( -7.997 19.715 -5.099) 21.877 3.847 ( 3.049 0.978 2.081) 3.819 4.147 ( -3.189 10.575 -0.990) 11.089 5.555 ( 2.485 -0.571 -0.698) 2.644 6.152 ( 8.598 -8.627 1.599) 12.284 6.408 ( -0.615 3.534 -0.613) 3.639 6.799 ( 0.870 -1.297 -1.196) 1.967 7.225 ( 0.276 3.067 -0.421) 3.108 9.459 ( -1.913 -3.574 0.433) 4.077 9.969 ( 0.662 -1.185 -1.321) 1.894 10.469 ( -3.251 -7.479 -0.379) 8.164 12.514 ( -2.446 7.103 -0.091) 7.513 14.117 ( -1.997 0.804 -0.868) 2.321 14.641 ( 2.934 -4.172 1.884) 5.437 ======================= Grid point 761 (152/165) ======================= q-point: (-0.53 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.062 ( -6.690 8.395 1.083) 10.789 3.179 ( -10.390 12.646 -4.960) 17.102 3.872 ( -1.303 0.442 0.128) 1.382 4.141 ( -8.290 8.314 -0.725) 11.763 5.539 ( -1.850 -3.613 0.674) 4.115 6.132 ( 1.011 -12.118 3.512) 12.657 6.404 ( -3.281 2.451 -0.292) 4.106 6.799 ( 0.834 -1.719 -0.993) 2.153 7.199 ( -5.354 0.744 1.608) 5.639 9.461 ( 4.230 -0.080 0.263) 4.239 9.955 ( -0.308 -1.565 -0.114) 1.599 10.481 ( 8.959 -0.568 -1.456) 9.095 12.515 ( -4.828 5.747 -0.214) 7.509 14.093 ( -1.753 1.020 1.437) 2.486 14.684 ( 6.085 -3.102 -2.033) 7.127 ======================= Grid point 762 (153/165) ======================= q-point: (-0.47 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.981 ( -10.070 3.976 -1.884) 10.989 3.089 ( -13.274 10.762 -0.645) 17.101 3.791 ( -6.820 -3.743 -1.276) 7.884 4.036 ( -12.203 5.670 -3.949) 14.024 5.436 ( -5.503 -3.305 2.260) 6.805 5.950 ( -8.109 -12.377 5.707) 15.859 6.353 ( -4.856 1.731 -0.416) 5.172 6.790 ( 0.040 -1.910 -0.692) 2.032 7.077 ( -8.335 -0.553 2.037) 8.598 9.591 ( 9.224 2.451 -0.186) 9.546 9.980 ( 5.396 0.206 0.630) 5.437 10.702 ( 14.544 2.106 -1.355) 14.758 12.465 ( -6.272 3.628 -0.113) 7.246 14.085 ( -0.828 2.136 2.542) 3.421 14.771 ( 7.409 -3.251 -4.261) 9.145 ======================= Grid point 763 (154/165) ======================= q-point: (-0.40 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.810 ( -11.983 0.109 -2.033) 12.155 2.945 ( -15.218 8.987 3.128) 17.948 3.572 ( -12.129 -7.043 -2.140) 14.188 3.824 ( -16.819 1.050 -8.018) 18.662 5.319 ( -6.217 0.730 2.220) 6.642 5.624 ( -16.967 -10.384 7.326) 21.199 6.279 ( -5.340 0.965 -0.554) 5.455 6.757 ( -2.070 -1.595 -0.947) 2.779 6.942 ( -6.213 0.127 1.021) 6.298 9.802 ( 12.035 3.034 -0.573) 12.425 10.163 ( 14.429 2.748 1.826) 14.802 10.977 ( 15.002 1.738 -1.110) 15.143 12.381 ( -6.257 1.461 -0.025) 6.426 14.104 ( -0.612 3.490 2.815) 4.525 14.857 ( 6.947 -4.450 -4.680) 9.485 ======================= Grid point 764 (155/165) ======================= q-point: (-0.33 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.588 ( -13.145 -1.596 1.355) 13.311 2.749 ( -15.250 4.158 7.765) 17.611 3.265 ( -15.510 -6.846 -7.096) 18.379 3.514 ( -18.975 0.007 -8.181) 20.663 5.179 ( -24.455 -3.748 5.937) 25.443 5.245 ( -6.321 0.745 1.357) 6.507 6.196 ( -5.143 0.396 -0.643) 5.198 6.685 ( -5.293 -0.667 -2.735) 5.995 6.904 ( 1.562 1.739 0.210) 2.347 10.044 ( 13.175 2.203 -0.482) 13.366 10.510 ( 22.445 3.278 3.623) 22.971 11.229 ( 13.002 0.856 -1.841) 13.160 12.292 ( -4.907 -0.065 -0.166) 4.910 14.112 ( -3.452 3.614 2.199) 5.460 14.919 ( 6.318 -5.330 -2.965) 8.781 ======================= Grid point 772 (156/165) ======================= q-point: ( 0.20 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.790 ( 5.081 10.980 0.308) 12.103 3.086 ( 10.980 17.645 7.471) 22.084 3.447 ( 3.424 10.618 -5.402) 12.395 3.836 ( 9.133 16.106 -6.561) 19.643 5.354 ( 3.140 5.188 0.985) 6.144 5.522 ( 10.628 12.125 3.353) 16.469 6.291 ( 2.919 4.830 -0.690) 5.686 6.742 ( 1.155 1.675 -1.423) 2.483 6.964 ( 4.608 3.917 -2.302) 6.471 9.833 ( -6.361 -11.027 -0.931) 12.764 10.196 ( -7.678 -14.084 1.592) 16.120 10.993 ( -7.641 -13.162 -0.832) 15.242 12.395 ( 3.399 6.219 0.289) 7.094 14.168 ( 2.014 -1.048 -0.003) 2.270 14.766 ( -6.482 -3.350 0.762) 7.336 ======================= Grid point 773 (157/165) ======================= q-point: ( 0.27 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.971 ( 4.271 9.563 0.052) 10.473 3.415 ( -0.551 26.613 3.011) 26.788 3.597 ( 9.278 1.134 0.640) 9.369 4.116 ( 5.437 14.787 -5.197) 16.590 5.449 ( 2.933 3.402 -1.006) 4.603 5.765 ( 10.430 0.624 2.290) 10.697 6.384 ( 2.102 5.140 -0.660) 5.593 6.764 ( 0.916 -0.532 -1.152) 1.565 7.106 ( 5.490 6.052 -2.259) 8.477 9.624 ( -6.397 -8.980 -0.530) 11.038 9.997 ( -3.477 -6.547 -0.118) 7.414 10.721 ( -8.764 -13.136 -0.030) 15.791 12.515 ( 2.499 7.425 0.328) 7.841 14.173 ( -0.243 -0.237 -1.938) 1.968 14.640 ( -3.545 -4.836 3.194) 6.793 ======================= Grid point 774 (158/165) ======================= q-point: ( 0.33 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.115 ( 1.950 8.575 0.081) 8.794 3.524 ( -7.339 13.440 -3.304) 15.665 3.818 ( 5.988 12.197 7.230) 15.391 4.298 ( -0.213 13.049 -4.192) 13.708 5.512 ( 2.035 0.342 -1.658) 2.647 5.889 ( 9.818 -9.737 1.583) 13.918 6.456 ( 0.318 4.969 -0.562) 5.011 6.766 ( 0.924 -1.980 -1.001) 2.403 7.240 ( 2.864 5.436 -0.774) 6.193 9.458 ( -3.664 -6.273 -0.052) 7.264 9.946 ( 0.858 -0.621 -0.991) 1.451 10.463 ( -6.612 -11.137 0.248) 12.954 12.611 ( -0.110 7.443 0.101) 7.444 14.164 ( -1.607 1.566 -1.878) 2.926 14.558 ( 0.368 -5.819 2.758) 6.450 ======================= Grid point 775 (159/165) ======================= q-point: ( 0.40 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.190 ( -2.484 6.619 -1.119) 7.158 3.493 ( -7.488 7.751 -0.257) 10.780 3.962 ( -4.403 12.800 4.209) 14.175 4.362 ( -6.113 11.077 -4.277) 13.355 5.518 ( 0.142 -2.864 -0.159) 2.872 5.921 ( 7.943 -14.123 1.451) 16.269 6.484 ( -2.355 4.033 -0.500) 4.697 6.762 ( 1.197 -2.459 -0.576) 2.794 7.287 ( -2.500 3.059 0.639) 4.002 9.395 ( 1.716 -2.863 0.028) 3.338 9.960 ( -0.863 0.261 -0.410) 0.991 10.341 ( 3.825 -5.458 -0.467) 6.681 12.648 ( -3.451 6.114 -0.129) 7.022 14.147 ( -2.650 2.305 0.155) 3.515 14.548 ( 4.830 -5.153 -0.035) 7.063 ======================= Grid point 777 (160/165) ======================= q-point: (-0.53 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.144 ( -7.726 2.017 -2.748) 8.445 3.442 ( -9.436 10.708 4.026) 14.830 3.906 ( -10.795 2.577 0.417) 11.106 4.306 ( -11.353 7.520 -5.936) 14.855 5.472 ( -2.058 -2.335 2.012) 3.706 5.881 ( 2.179 -12.013 2.343) 12.432 6.455 ( -4.632 2.381 -0.477) 5.229 6.761 ( 1.168 -1.842 -0.407) 2.219 7.218 ( -7.523 1.025 0.989) 7.656 9.460 ( 7.357 -0.026 -0.208) 7.360 9.933 ( -0.164 -0.622 0.169) 0.665 10.475 ( 13.114 -0.233 -0.780) 13.140 12.613 ( -6.315 3.788 -0.093) 7.365 14.129 ( -1.841 2.577 1.461) 3.488 14.609 ( 7.191 -4.214 -1.981) 8.567 ======================= Grid point 778 (161/165) ======================= q-point: (-0.47 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.991 ( -10.453 -0.732 -1.769) 10.627 3.347 ( -16.753 12.592 6.179) 21.849 3.682 ( -10.685 -7.991 -3.027) 13.681 4.123 ( -15.720 2.299 -6.969) 17.349 5.416 ( -3.886 1.492 2.069) 4.649 5.749 ( -7.180 -6.642 3.765) 10.480 6.382 ( -5.582 0.941 -0.522) 5.684 6.760 ( 0.100 -0.797 -0.649) 1.033 7.080 ( -8.864 0.816 -0.200) 8.903 9.625 ( 10.956 0.913 -0.656) 11.013 9.989 ( 7.428 0.529 0.601) 7.471 10.727 ( 15.584 0.466 -0.504) 15.600 12.517 ( -7.643 1.378 0.147) 7.768 14.140 ( -0.181 2.952 1.269) 3.219 14.693 ( 7.175 -4.134 -1.736) 8.461 ======================= Grid point 789 (162/165) ======================= q-point: ( 0.27 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.153 ( 3.912 8.797 -1.150) 9.696 3.582 ( 3.325 -2.143 0.493) 3.986 3.908 ( 8.149 22.032 6.828) 24.463 4.381 ( 6.030 11.920 -8.250) 15.700 5.479 ( 2.666 -0.092 0.485) 2.711 5.735 ( -2.494 -3.358 1.640) 4.493 6.481 ( 2.657 4.638 -0.409) 5.361 6.742 ( -0.592 -1.520 -0.709) 1.779 7.235 ( 4.499 6.513 -0.064) 7.916 9.459 ( -4.333 -7.402 -0.365) 8.585 9.931 ( 0.348 -0.207 -0.253) 0.477 10.469 ( -7.539 -12.333 0.014) 14.455 12.651 ( 3.373 5.994 0.068) 6.878 14.176 ( 1.996 0.737 -0.264) 2.144 14.542 ( -5.076 -5.126 0.432) 7.226 ======================= Grid point 790 (163/165) ======================= q-point: ( 0.33 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.284 ( 0.761 8.486 -0.769) 8.555 3.551 ( -0.972 -4.330 -1.241) 4.608 4.205 ( -0.028 18.601 12.877) 22.623 4.549 ( -1.038 12.934 -10.879) 16.933 5.497 ( -0.194 -1.475 -1.228) 1.929 5.647 ( 4.535 -13.798 1.164) 14.571 6.553 ( -0.097 4.900 -0.323) 4.912 6.715 ( 0.459 -3.183 -0.506) 3.255 7.336 ( 0.876 3.948 0.542) 4.080 9.353 ( -1.038 -4.091 -0.229) 4.227 9.977 ( 1.608 3.741 -0.427) 4.094 10.257 ( -3.119 -9.730 0.133) 10.218 12.734 ( -0.041 4.666 -0.127) 4.668 14.214 ( -0.749 3.748 -0.592) 3.868 14.438 ( 0.390 -6.415 0.791) 6.475 ======================= Grid point 791 (164/165) ======================= q-point: (-0.60 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.294 ( -6.980 3.078 -1.750) 7.826 3.532 ( 2.248 -0.141 0.549) 2.319 4.217 ( -14.208 8.222 11.887) 20.268 4.559 ( -10.123 7.202 -11.893) 17.198 5.470 ( 0.092 -0.652 1.270) 1.430 5.661 ( 9.690 -10.117 -0.097) 14.010 6.554 ( -4.172 2.531 -0.387) 4.895 6.713 ( 2.347 -1.897 -0.318) 3.034 7.333 ( -4.234 1.433 0.776) 4.537 9.354 ( 4.094 -1.165 -0.251) 4.264 9.973 ( -4.354 0.745 -0.056) 4.418 10.262 ( 10.276 -2.419 -0.226) 10.559 12.734 ( -3.966 2.338 -0.171) 4.607 14.204 ( -3.778 2.973 0.434) 4.827 14.451 ( 6.539 -4.151 -0.410) 7.756 ======================= Grid point 805 (165/165) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 2.32e-04 2.32e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.437 ( -3.061 -6.122 -0.903) 6.904 3.437 ( 3.061 6.122 -0.903) 6.904 4.389 ( -0.000 -0.000 16.607) 16.607 4.729 ( -0.000 -0.000 -14.813) 14.813 5.472 ( -0.379 -0.757 -0.034) 0.847 5.472 ( 0.379 0.757 -0.034) 0.847 6.643 ( -1.867 -3.735 -0.287) 4.186 6.643 ( 1.867 3.735 -0.287) 4.186 7.378 ( -0.000 -0.000 0.865) 0.865 9.311 ( -0.000 -0.000 -0.299) 0.299 10.088 ( -3.327 -6.654 -0.055) 7.440 10.088 ( 3.327 6.654 -0.055) 7.440 12.781 ( -0.000 -0.000 -0.242) 0.242 14.313 ( -2.770 -5.540 0.059) 6.194 14.313 ( 2.770 5.540 0.059) 6.194 =================== 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 3/23625 10.0 1679.545 1679.545 804.730 0.000 -0.000 -0.000 3/23625 20.0 686.171 686.171 730.727 -0.000 -0.000 -0.000 3/23625 30.0 385.049 385.049 369.380 -0.000 -0.000 -0.000 3/23625 40.0 237.904 237.904 204.552 -0.000 -0.000 -0.000 3/23625 50.0 163.478 163.478 129.587 -0.000 -0.000 -0.000 3/23625 60.0 122.521 122.521 91.617 -0.000 -0.000 -0.000 3/23625 70.0 97.219 97.219 69.754 -0.000 -0.000 -0.000 3/23625 80.0 80.066 80.066 55.826 -0.000 -0.000 -0.000 3/23625 90.0 67.685 67.685 46.280 -0.000 -0.000 -0.000 3/23625 100.0 58.371 58.371 39.380 -0.000 -0.000 -0.000 3/23625 110.0 51.152 51.152 34.191 -0.000 -0.000 -0.000 3/23625 120.0 45.427 45.427 30.167 -0.000 -0.000 -0.000 3/23625 130.0 40.801 40.801 26.968 -0.000 -0.000 -0.000 3/23625 140.0 37.001 37.001 24.371 -0.000 -0.000 -0.000 3/23625 150.0 33.833 33.833 22.227 -0.000 -0.000 -0.000 3/23625 160.0 31.160 31.160 20.429 -0.000 -0.000 -0.000 3/23625 170.0 28.876 28.876 18.902 -0.000 -0.000 -0.000 3/23625 180.0 26.907 26.907 17.590 -0.000 -0.000 -0.000 3/23625 190.0 25.192 25.192 16.452 -0.000 -0.000 -0.000 3/23625 200.0 23.686 23.686 15.455 -0.000 -0.000 -0.000 3/23625 210.0 22.353 22.353 14.574 -0.000 -0.000 -0.000 3/23625 220.0 21.166 21.166 13.791 -0.000 -0.000 -0.000 3/23625 230.0 20.102 20.102 13.091 -0.000 -0.000 -0.000 3/23625 240.0 19.143 19.143 12.460 -0.000 -0.000 -0.000 3/23625 250.0 18.274 18.274 11.889 -0.000 -0.000 -0.000 3/23625 260.0 17.483 17.483 11.370 -0.000 -0.000 -0.000 3/23625 270.0 16.759 16.759 10.896 -0.000 -0.000 -0.000 3/23625 280.0 16.095 16.095 10.461 -0.000 -0.000 -0.000 3/23625 290.0 15.484 15.484 10.060 -0.000 -0.000 -0.000 3/23625 300.0 14.918 14.918 9.690 -0.000 -0.000 -0.000 3/23625 310.0 14.394 14.394 9.347 -0.000 -0.000 -0.000 3/23625 320.0 13.906 13.906 9.028 -0.000 -0.000 -0.000 3/23625 330.0 13.452 13.452 8.731 -0.000 -0.000 -0.000 3/23625 340.0 13.027 13.027 8.454 -0.000 -0.000 -0.000 3/23625 350.0 12.628 12.628 8.194 -0.000 -0.000 -0.000 3/23625 360.0 12.255 12.255 7.950 -0.000 -0.000 -0.000 3/23625 370.0 11.903 11.903 7.721 -0.000 -0.000 -0.000 3/23625 380.0 11.571 11.571 7.504 -0.000 -0.000 -0.000 3/23625 390.0 11.258 11.258 7.300 -0.000 -0.000 -0.000 3/23625 400.0 10.962 10.962 7.107 -0.000 -0.000 -0.000 3/23625 410.0 10.682 10.682 6.925 -0.000 -0.000 -0.000 3/23625 420.0 10.416 10.416 6.751 -0.000 -0.000 -0.000 3/23625 430.0 10.163 10.163 6.586 -0.000 -0.000 -0.000 3/23625 440.0 9.922 9.922 6.430 -0.000 -0.000 -0.000 3/23625 450.0 9.693 9.693 6.280 -0.000 -0.000 -0.000 3/23625 460.0 9.474 9.474 6.138 -0.000 -0.000 -0.000 3/23625 470.0 9.265 9.265 6.002 -0.000 -0.000 -0.000 3/23625 480.0 9.066 9.066 5.872 -0.000 -0.000 -0.000 3/23625 490.0 8.875 8.875 5.748 -0.000 -0.000 -0.000 3/23625 500.0 8.692 8.692 5.629 -0.000 -0.000 -0.000 3/23625 510.0 8.516 8.516 5.515 -0.000 -0.000 -0.000 3/23625 520.0 8.348 8.348 5.406 -0.000 -0.000 -0.000 3/23625 530.0 8.186 8.186 5.301 -0.000 -0.000 -0.000 3/23625 540.0 8.031 8.031 5.199 -0.000 -0.000 -0.000 3/23625 550.0 7.881 7.881 5.102 -0.000 -0.000 -0.000 3/23625 560.0 7.737 7.737 5.009 -0.000 -0.000 -0.000 3/23625 570.0 7.599 7.599 4.919 -0.000 -0.000 -0.000 3/23625 580.0 7.465 7.465 4.832 -0.000 -0.000 -0.000 3/23625 590.0 7.336 7.336 4.748 -0.000 -0.000 -0.000 3/23625 600.0 7.211 7.211 4.667 -0.000 -0.000 -0.000 3/23625 610.0 7.091 7.091 4.589 -0.000 -0.000 -0.000 3/23625 620.0 6.974 6.974 4.513 -0.000 -0.000 -0.000 3/23625 630.0 6.862 6.862 4.440 -0.000 -0.000 -0.000 3/23625 640.0 6.753 6.753 4.369 -0.000 -0.000 -0.000 3/23625 650.0 6.647 6.647 4.301 -0.000 -0.000 -0.000 3/23625 660.0 6.545 6.545 4.235 -0.000 -0.000 -0.000 3/23625 670.0 6.446 6.446 4.170 -0.000 -0.000 -0.000 3/23625 680.0 6.350 6.350 4.108 -0.000 -0.000 -0.000 3/23625 690.0 6.257 6.257 4.047 -0.000 -0.000 -0.000 3/23625 700.0 6.166 6.166 3.989 -0.000 -0.000 -0.000 3/23625 710.0 6.078 6.078 3.932 -0.000 -0.000 -0.000 3/23625 720.0 5.993 5.993 3.876 -0.000 -0.000 -0.000 3/23625 730.0 5.910 5.910 3.823 -0.000 -0.000 -0.000 3/23625 740.0 5.829 5.829 3.770 -0.000 -0.000 -0.000 3/23625 750.0 5.751 5.751 3.719 -0.000 -0.000 -0.000 3/23625 760.0 5.674 5.674 3.670 -0.000 -0.000 -0.000 3/23625 770.0 5.600 5.600 3.621 -0.000 -0.000 -0.000 3/23625 780.0 5.528 5.528 3.575 -0.000 -0.000 -0.000 3/23625 790.0 5.457 5.457 3.529 -0.000 -0.000 -0.000 3/23625 800.0 5.388 5.388 3.484 -0.000 -0.000 -0.000 3/23625 810.0 5.321 5.321 3.441 -0.000 -0.000 -0.000 3/23625 820.0 5.256 5.256 3.398 -0.000 -0.000 -0.000 3/23625 830.0 5.192 5.192 3.357 -0.000 -0.000 -0.000 3/23625 840.0 5.130 5.130 3.317 -0.000 -0.000 -0.000 3/23625 850.0 5.069 5.069 3.277 -0.000 -0.000 -0.000 3/23625 860.0 5.010 5.010 3.239 -0.000 -0.000 -0.000 3/23625 870.0 4.952 4.952 3.201 -0.000 -0.000 -0.000 3/23625 880.0 4.895 4.895 3.165 -0.000 -0.000 -0.000 3/23625 890.0 4.840 4.840 3.129 -0.000 -0.000 -0.000 3/23625 900.0 4.786 4.786 3.094 -0.000 -0.000 -0.000 3/23625 910.0 4.733 4.733 3.060 -0.000 -0.000 -0.000 3/23625 920.0 4.681 4.681 3.026 -0.000 -0.000 -0.000 3/23625 930.0 4.631 4.631 2.993 -0.000 -0.000 -0.000 3/23625 940.0 4.581 4.581 2.961 -0.000 -0.000 -0.000 3/23625 950.0 4.533 4.533 2.930 -0.000 -0.000 -0.000 3/23625 960.0 4.486 4.486 2.899 -0.000 -0.000 -0.000 3/23625 970.0 4.439 4.439 2.869 -0.000 -0.000 -0.000 3/23625 980.0 4.394 4.394 2.840 -0.000 -0.000 -0.000 3/23625 990.0 4.349 4.349 2.811 -0.000 -0.000 -0.000 3/23625 1000.0 4.306 4.306 2.783 -0.000 -0.000 -0.000 3/23625 Thermal conductivity related properties were written into "kappa-m15157.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:27:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|