----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:11:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) Number of symmetry operations in supercell: 324 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.392600033766386 1.381368273558128 3.908401143333329 b -2.392600033766382 1.381368273558128 3.908401143333329 c 0.000000000000003 -2.762736547116261 3.908401143333329 Atomic positions (fractional): *1 Rb 0.75001002748199 0.75001002748199 0.75001002748199 85.468 2 Rb 0.24998997251801 0.24998997251802 0.24998997251801 85.468 *3 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.785200067532768 0.000000000000000 0.000000000000000 b -2.392600033766385 4.144104820674389 0.000000000000000 c 0.000000000000000 0.000000000000000 11.725203430000001 Atomic positions (fractional): *1 Rb 0.00000000000000 0.00000000000000 0.75001002748199 85.468 > 1 2 Rb 0.33333333333333 0.66666666666667 0.91665663918468 85.468 > 2 3 Rb 0.66666666666667 0.33333333333333 0.08334336081532 85.468 > 1 4 Rb 0.00000000000000 0.00000000000000 0.24998997251801 85.468 > 2 5 Rb 0.33333333333333 0.66666666666667 0.41667669414865 85.468 > 1 6 Rb 0.66666666666667 0.33333333333333 0.58332330585134 85.468 > 2 *7 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 3 8 O 0.66666666666667 0.33333333333333 0.33333333333333 15.999 > 3 9 O 0.33333333333333 0.66666666666667 0.66666666666667 15.999 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.355600202598305 0.000000000000000 0.000000000000000 b -7.177800101299155 12.432314462023168 0.000000000000000 c 0.000000000000000 0.000000000000000 11.725203430000001 Atomic positions (fractional): *1 Rb 0.00000000000000 0.00000000000000 0.75001002748199 85.468 > 1 2 Rb 0.33333333333333 0.00000000000000 0.75001002748199 85.468 > 1 3 Rb 0.66666666666667 0.00000000000000 0.75001002748199 85.468 > 1 4 Rb 0.00000000000000 0.33333333333333 0.75001002748199 85.468 > 1 5 Rb 0.33333333333333 0.33333333333333 0.75001002748199 85.468 > 1 6 Rb 0.66666666666667 0.33333333333333 0.75001002748199 85.468 > 1 7 Rb 0.00000000000000 0.66666666666667 0.75001002748199 85.468 > 1 8 Rb 0.33333333333333 0.66666666666667 0.75001002748199 85.468 > 1 9 Rb 0.66666666666667 0.66666666666667 0.75001002748199 85.468 > 1 10 Rb 0.11111111111111 0.22222222222222 0.91665663918468 85.468 > 2 11 Rb 0.44444444444444 0.22222222222222 0.91665663918468 85.468 > 2 12 Rb 0.77777777777778 0.22222222222222 0.91665663918468 85.468 > 2 13 Rb 0.11111111111111 0.55555555555556 0.91665663918468 85.468 > 2 14 Rb 0.44444444444444 0.55555555555556 0.91665663918468 85.468 > 2 15 Rb 0.77777777777778 0.55555555555556 0.91665663918468 85.468 > 2 16 Rb 0.11111111111111 0.88888888888889 0.91665663918468 85.468 > 2 17 Rb 0.44444444444444 0.88888888888889 0.91665663918468 85.468 > 2 18 Rb 0.77777777777778 0.88888888888889 0.91665663918468 85.468 > 2 19 Rb 0.22222222222222 0.11111111111111 0.08334336081532 85.468 > 1 20 Rb 0.55555555555556 0.11111111111111 0.08334336081532 85.468 > 1 21 Rb 0.88888888888889 0.11111111111111 0.08334336081532 85.468 > 1 22 Rb 0.22222222222222 0.44444444444444 0.08334336081532 85.468 > 1 23 Rb 0.55555555555556 0.44444444444444 0.08334336081532 85.468 > 1 24 Rb 0.88888888888889 0.44444444444444 0.08334336081532 85.468 > 1 25 Rb 0.22222222222222 0.77777777777778 0.08334336081532 85.468 > 1 26 Rb 0.55555555555556 0.77777777777778 0.08334336081532 85.468 > 1 27 Rb 0.88888888888889 0.77777777777778 0.08334336081532 85.468 > 1 28 Rb 0.00000000000000 0.00000000000000 0.24998997251801 85.468 > 2 29 Rb 0.33333333333333 0.00000000000000 0.24998997251801 85.468 > 2 30 Rb 0.66666666666667 0.00000000000000 0.24998997251801 85.468 > 2 31 Rb 0.00000000000000 0.33333333333333 0.24998997251801 85.468 > 2 32 Rb 0.33333333333333 0.33333333333333 0.24998997251801 85.468 > 2 33 Rb 0.66666666666667 0.33333333333333 0.24998997251801 85.468 > 2 34 Rb 0.00000000000000 0.66666666666667 0.24998997251801 85.468 > 2 35 Rb 0.33333333333333 0.66666666666667 0.24998997251801 85.468 > 2 36 Rb 0.66666666666667 0.66666666666667 0.24998997251801 85.468 > 2 37 Rb 0.11111111111111 0.22222222222222 0.41667669414865 85.468 > 1 38 Rb 0.44444444444444 0.22222222222222 0.41667669414865 85.468 > 1 39 Rb 0.77777777777778 0.22222222222222 0.41667669414865 85.468 > 1 40 Rb 0.11111111111111 0.55555555555556 0.41667669414865 85.468 > 1 41 Rb 0.44444444444444 0.55555555555556 0.41667669414865 85.468 > 1 42 Rb 0.77777777777778 0.55555555555556 0.41667669414865 85.468 > 1 43 Rb 0.11111111111111 0.88888888888889 0.41667669414865 85.468 > 1 44 Rb 0.44444444444444 0.88888888888889 0.41667669414865 85.468 > 1 45 Rb 0.77777777777778 0.88888888888889 0.41667669414865 85.468 > 1 46 Rb 0.22222222222222 0.11111111111111 0.58332330585134 85.468 > 2 47 Rb 0.55555555555556 0.11111111111111 0.58332330585134 85.468 > 2 48 Rb 0.88888888888889 0.11111111111111 0.58332330585134 85.468 > 2 49 Rb 0.22222222222222 0.44444444444444 0.58332330585134 85.468 > 2 50 Rb 0.55555555555556 0.44444444444444 0.58332330585134 85.468 > 2 51 Rb 0.88888888888889 0.44444444444444 0.58332330585134 85.468 > 2 52 Rb 0.22222222222222 0.77777777777778 0.58332330585134 85.468 > 2 53 Rb 0.55555555555556 0.77777777777778 0.58332330585134 85.468 > 2 54 Rb 0.88888888888889 0.77777777777778 0.58332330585134 85.468 > 2 *55 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 3 56 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 3 57 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 3 58 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 3 59 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 3 60 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 3 61 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 3 62 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 3 63 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 3 64 O 0.22222222222222 0.11111111111111 0.33333333333333 15.999 > 3 65 O 0.55555555555556 0.11111111111111 0.33333333333333 15.999 > 3 66 O 0.88888888888889 0.11111111111111 0.33333333333333 15.999 > 3 67 O 0.22222222222222 0.44444444444444 0.33333333333333 15.999 > 3 68 O 0.55555555555556 0.44444444444444 0.33333333333333 15.999 > 3 69 O 0.88888888888889 0.44444444444444 0.33333333333333 15.999 > 3 70 O 0.22222222222222 0.77777777777778 0.33333333333333 15.999 > 3 71 O 0.55555555555556 0.77777777777778 0.33333333333333 15.999 > 3 72 O 0.88888888888889 0.77777777777778 0.33333333333333 15.999 > 3 73 O 0.11111111111111 0.22222222222222 0.66666666666667 15.999 > 3 74 O 0.44444444444444 0.22222222222222 0.66666666666667 15.999 > 3 75 O 0.77777777777778 0.22222222222222 0.66666666666667 15.999 > 3 76 O 0.11111111111111 0.55555555555556 0.66666666666667 15.999 > 3 77 O 0.44444444444444 0.55555555555556 0.66666666666667 15.999 > 3 78 O 0.77777777777778 0.55555555555556 0.66666666666667 15.999 > 3 79 O 0.11111111111111 0.88888888888889 0.66666666666667 15.999 > 3 80 O 0.44444444444444 0.88888888888889 0.66666666666667 15.999 > 3 81 O 0.77777777777778 0.88888888888889 0.66666666666667 15.999 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6206674 -0.0000000 0.0000000 0.0000000 3.6206674 0.0000000 0.0000000 0.0000000 3.6096005 -------------------------- Born effective charges -------------------------- 1 Rb 1.0391966 -0.0000000 0.0000000 0.0000000 1.0391966 0.0000000 0.0000000 0.0000000 1.0390082 2 Rb 1.0391966 -0.0000000 0.0000000 0.0000000 1.0391966 0.0000000 0.0000000 0.0000000 1.0390082 3 O -2.0783933 0.0000000 0.0000000 0.0000000 -2.0783933 0.0000000 0.0000000 0.0000000 -2.0780165 ---------------------------------------------------------------------------- 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: 243/243 Permutation basis: 1602/1602 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 126 Number of blocks in projector: 123 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: 58 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 36 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 32 Use standard eigh solver. Tree of FC basis block matrices: - (126, 122), data: False |-- (32, 30), data: True |-- (36, 36), data: True |-- (58, 56), data: True ----- Solver_atoms: 1 -- 81 / 81 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.029 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.034 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 243/243 Permutation basis: 1602/1602 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 126 Number of blocks in projector: 123 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: 58 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 36 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 32 Use standard eigh solver. Tree of FC basis block matrices: - (126, 122), data: False |-- (32, 30), data: True |-- (36, 36), data: True |-- (58, 56), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:11:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:11:37]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.392600033766386 1.381368273558128 3.908401143333329 b -2.392600033766382 1.381368273558128 3.908401143333329 c 0.000000000000003 -2.762736547116261 3.908401143333329 Atomic positions (fractional): 1 Rb 0.75001002748199 0.75001002748199 0.75001002748199 85.468 2 Rb 0.24998997251801 0.24998997251802 0.24998997251801 85.468 3 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.355600202598305 0.000000000000000 0.000000000000000 b -7.177800101299155 12.432314462023168 0.000000000000000 c 0.000000000000000 0.000000000000000 11.725203430000001 Atomic positions (fractional): 1 Rb 0.00000000000000 0.00000000000000 0.75001002748199 85.468 > 1 2 Rb 0.33333333333333 0.00000000000000 0.75001002748199 85.468 > 1 3 Rb 0.66666666666667 0.00000000000000 0.75001002748199 85.468 > 1 4 Rb 0.00000000000000 0.33333333333333 0.75001002748199 85.468 > 1 5 Rb 0.33333333333333 0.33333333333333 0.75001002748199 85.468 > 1 6 Rb 0.66666666666667 0.33333333333333 0.75001002748199 85.468 > 1 7 Rb 0.00000000000000 0.66666666666667 0.75001002748199 85.468 > 1 8 Rb 0.33333333333333 0.66666666666667 0.75001002748199 85.468 > 1 9 Rb 0.66666666666667 0.66666666666667 0.75001002748199 85.468 > 1 10 Rb 0.11111111111111 0.22222222222222 0.91665663918468 85.468 > 10 11 Rb 0.44444444444444 0.22222222222222 0.91665663918468 85.468 > 10 12 Rb 0.77777777777778 0.22222222222222 0.91665663918468 85.468 > 10 13 Rb 0.11111111111111 0.55555555555556 0.91665663918468 85.468 > 10 14 Rb 0.44444444444444 0.55555555555556 0.91665663918468 85.468 > 10 15 Rb 0.77777777777778 0.55555555555556 0.91665663918468 85.468 > 10 16 Rb 0.11111111111111 0.88888888888889 0.91665663918468 85.468 > 10 17 Rb 0.44444444444444 0.88888888888889 0.91665663918468 85.468 > 10 18 Rb 0.77777777777778 0.88888888888889 0.91665663918468 85.468 > 10 19 Rb 0.22222222222222 0.11111111111111 0.08334336081532 85.468 > 1 20 Rb 0.55555555555556 0.11111111111111 0.08334336081532 85.468 > 1 21 Rb 0.88888888888889 0.11111111111111 0.08334336081532 85.468 > 1 22 Rb 0.22222222222222 0.44444444444444 0.08334336081532 85.468 > 1 23 Rb 0.55555555555556 0.44444444444444 0.08334336081532 85.468 > 1 24 Rb 0.88888888888889 0.44444444444444 0.08334336081532 85.468 > 1 25 Rb 0.22222222222222 0.77777777777778 0.08334336081532 85.468 > 1 26 Rb 0.55555555555556 0.77777777777778 0.08334336081532 85.468 > 1 27 Rb 0.88888888888889 0.77777777777778 0.08334336081532 85.468 > 1 28 Rb 0.00000000000000 0.00000000000000 0.24998997251801 85.468 > 10 29 Rb 0.33333333333333 0.00000000000000 0.24998997251801 85.468 > 10 30 Rb 0.66666666666667 0.00000000000000 0.24998997251801 85.468 > 10 31 Rb 0.00000000000000 0.33333333333333 0.24998997251801 85.468 > 10 32 Rb 0.33333333333333 0.33333333333333 0.24998997251801 85.468 > 10 33 Rb 0.66666666666667 0.33333333333333 0.24998997251801 85.468 > 10 34 Rb 0.00000000000000 0.66666666666667 0.24998997251801 85.468 > 10 35 Rb 0.33333333333333 0.66666666666667 0.24998997251801 85.468 > 10 36 Rb 0.66666666666667 0.66666666666667 0.24998997251801 85.468 > 10 37 Rb 0.11111111111111 0.22222222222222 0.41667669414865 85.468 > 1 38 Rb 0.44444444444444 0.22222222222222 0.41667669414865 85.468 > 1 39 Rb 0.77777777777778 0.22222222222222 0.41667669414865 85.468 > 1 40 Rb 0.11111111111111 0.55555555555556 0.41667669414865 85.468 > 1 41 Rb 0.44444444444444 0.55555555555556 0.41667669414865 85.468 > 1 42 Rb 0.77777777777778 0.55555555555556 0.41667669414865 85.468 > 1 43 Rb 0.11111111111111 0.88888888888889 0.41667669414865 85.468 > 1 44 Rb 0.44444444444444 0.88888888888889 0.41667669414865 85.468 > 1 45 Rb 0.77777777777778 0.88888888888889 0.41667669414865 85.468 > 1 46 Rb 0.22222222222222 0.11111111111111 0.58332330585134 85.468 > 10 47 Rb 0.55555555555556 0.11111111111111 0.58332330585134 85.468 > 10 48 Rb 0.88888888888889 0.11111111111111 0.58332330585134 85.468 > 10 49 Rb 0.22222222222222 0.44444444444444 0.58332330585134 85.468 > 10 50 Rb 0.55555555555556 0.44444444444444 0.58332330585134 85.468 > 10 51 Rb 0.88888888888889 0.44444444444444 0.58332330585134 85.468 > 10 52 Rb 0.22222222222222 0.77777777777778 0.58332330585134 85.468 > 10 53 Rb 0.55555555555556 0.77777777777778 0.58332330585134 85.468 > 10 54 Rb 0.88888888888889 0.77777777777778 0.58332330585134 85.468 > 10 55 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 55 56 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 55 57 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 55 58 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 55 59 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 55 60 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 55 61 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 55 62 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 55 63 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 55 64 O 0.22222222222222 0.11111111111111 0.33333333333333 15.999 > 55 65 O 0.55555555555556 0.11111111111111 0.33333333333333 15.999 > 55 66 O 0.88888888888889 0.11111111111111 0.33333333333333 15.999 > 55 67 O 0.22222222222222 0.44444444444444 0.33333333333333 15.999 > 55 68 O 0.55555555555556 0.44444444444444 0.33333333333333 15.999 > 55 69 O 0.88888888888889 0.44444444444444 0.33333333333333 15.999 > 55 70 O 0.22222222222222 0.77777777777778 0.33333333333333 15.999 > 55 71 O 0.55555555555556 0.77777777777778 0.33333333333333 15.999 > 55 72 O 0.88888888888889 0.77777777777778 0.33333333333333 15.999 > 55 73 O 0.11111111111111 0.22222222222222 0.66666666666667 15.999 > 55 74 O 0.44444444444444 0.22222222222222 0.66666666666667 15.999 > 55 75 O 0.77777777777778 0.22222222222222 0.66666666666667 15.999 > 55 76 O 0.11111111111111 0.55555555555556 0.66666666666667 15.999 > 55 77 O 0.44444444444444 0.55555555555556 0.66666666666667 15.999 > 55 78 O 0.77777777777778 0.55555555555556 0.66666666666667 15.999 > 55 79 O 0.11111111111111 0.88888888888889 0.66666666666667 15.999 > 55 80 O 0.44444444444444 0.88888888888889 0.66666666666667 15.999 > 55 81 O 0.77777777777778 0.88888888888889 0.66666666666667 15.999 > 55 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6206674 -0.0000000 0.0000000 0.0000000 3.6206674 0.0000000 0.0000000 0.0000000 3.6096005 -------------------------- Born effective charges -------------------------- 1 Rb 1.0391966 -0.0000000 0.0000000 0.0000000 1.0391966 0.0000000 0.0000000 0.0000000 1.0390082 2 Rb 1.0391966 -0.0000000 0.0000000 0.0000000 1.0391966 0.0000000 0.0000000 0.0000000 1.0390082 3 O -2.0783933 0.0000000 0.0000000 0.0000000 -2.0783933 0.0000000 0.0000000 0.0000000 -2.0780165 ---------------------------------------------------------------------------- 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[ 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 2026-01-08 23:11:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:11:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.392600033766386 1.381368273558128 3.908401143333329 b -2.392600033766382 1.381368273558128 3.908401143333329 c 0.000000000000003 -2.762736547116261 3.908401143333329 Atomic positions (fractional): 1 Rb 0.75001002748199 0.75001002748199 0.75001002748199 85.468 2 Rb 0.24998997251801 0.24998997251802 0.24998997251801 85.468 3 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.355600202598305 0.000000000000000 0.000000000000000 b -7.177800101299155 12.432314462023168 0.000000000000000 c 0.000000000000000 0.000000000000000 11.725203430000001 Atomic positions (fractional): 1 Rb 0.00000000000000 0.00000000000000 0.75001002748199 85.468 > 1 2 Rb 0.33333333333333 0.00000000000000 0.75001002748199 85.468 > 1 3 Rb 0.66666666666667 0.00000000000000 0.75001002748199 85.468 > 1 4 Rb 0.00000000000000 0.33333333333333 0.75001002748199 85.468 > 1 5 Rb 0.33333333333333 0.33333333333333 0.75001002748199 85.468 > 1 6 Rb 0.66666666666667 0.33333333333333 0.75001002748199 85.468 > 1 7 Rb 0.00000000000000 0.66666666666667 0.75001002748199 85.468 > 1 8 Rb 0.33333333333333 0.66666666666667 0.75001002748199 85.468 > 1 9 Rb 0.66666666666667 0.66666666666667 0.75001002748199 85.468 > 1 10 Rb 0.11111111111111 0.22222222222222 0.91665663918468 85.468 > 10 11 Rb 0.44444444444444 0.22222222222222 0.91665663918468 85.468 > 10 12 Rb 0.77777777777778 0.22222222222222 0.91665663918468 85.468 > 10 13 Rb 0.11111111111111 0.55555555555556 0.91665663918468 85.468 > 10 14 Rb 0.44444444444444 0.55555555555556 0.91665663918468 85.468 > 10 15 Rb 0.77777777777778 0.55555555555556 0.91665663918468 85.468 > 10 16 Rb 0.11111111111111 0.88888888888889 0.91665663918468 85.468 > 10 17 Rb 0.44444444444444 0.88888888888889 0.91665663918468 85.468 > 10 18 Rb 0.77777777777778 0.88888888888889 0.91665663918468 85.468 > 10 19 Rb 0.22222222222222 0.11111111111111 0.08334336081532 85.468 > 1 20 Rb 0.55555555555556 0.11111111111111 0.08334336081532 85.468 > 1 21 Rb 0.88888888888889 0.11111111111111 0.08334336081532 85.468 > 1 22 Rb 0.22222222222222 0.44444444444444 0.08334336081532 85.468 > 1 23 Rb 0.55555555555556 0.44444444444444 0.08334336081532 85.468 > 1 24 Rb 0.88888888888889 0.44444444444444 0.08334336081532 85.468 > 1 25 Rb 0.22222222222222 0.77777777777778 0.08334336081532 85.468 > 1 26 Rb 0.55555555555556 0.77777777777778 0.08334336081532 85.468 > 1 27 Rb 0.88888888888889 0.77777777777778 0.08334336081532 85.468 > 1 28 Rb 0.00000000000000 0.00000000000000 0.24998997251801 85.468 > 10 29 Rb 0.33333333333333 0.00000000000000 0.24998997251801 85.468 > 10 30 Rb 0.66666666666667 0.00000000000000 0.24998997251801 85.468 > 10 31 Rb 0.00000000000000 0.33333333333333 0.24998997251801 85.468 > 10 32 Rb 0.33333333333333 0.33333333333333 0.24998997251801 85.468 > 10 33 Rb 0.66666666666667 0.33333333333333 0.24998997251801 85.468 > 10 34 Rb 0.00000000000000 0.66666666666667 0.24998997251801 85.468 > 10 35 Rb 0.33333333333333 0.66666666666667 0.24998997251801 85.468 > 10 36 Rb 0.66666666666667 0.66666666666667 0.24998997251801 85.468 > 10 37 Rb 0.11111111111111 0.22222222222222 0.41667669414865 85.468 > 1 38 Rb 0.44444444444444 0.22222222222222 0.41667669414865 85.468 > 1 39 Rb 0.77777777777778 0.22222222222222 0.41667669414865 85.468 > 1 40 Rb 0.11111111111111 0.55555555555556 0.41667669414865 85.468 > 1 41 Rb 0.44444444444444 0.55555555555556 0.41667669414865 85.468 > 1 42 Rb 0.77777777777778 0.55555555555556 0.41667669414865 85.468 > 1 43 Rb 0.11111111111111 0.88888888888889 0.41667669414865 85.468 > 1 44 Rb 0.44444444444444 0.88888888888889 0.41667669414865 85.468 > 1 45 Rb 0.77777777777778 0.88888888888889 0.41667669414865 85.468 > 1 46 Rb 0.22222222222222 0.11111111111111 0.58332330585134 85.468 > 10 47 Rb 0.55555555555556 0.11111111111111 0.58332330585134 85.468 > 10 48 Rb 0.88888888888889 0.11111111111111 0.58332330585134 85.468 > 10 49 Rb 0.22222222222222 0.44444444444444 0.58332330585134 85.468 > 10 50 Rb 0.55555555555556 0.44444444444444 0.58332330585134 85.468 > 10 51 Rb 0.88888888888889 0.44444444444444 0.58332330585134 85.468 > 10 52 Rb 0.22222222222222 0.77777777777778 0.58332330585134 85.468 > 10 53 Rb 0.55555555555556 0.77777777777778 0.58332330585134 85.468 > 10 54 Rb 0.88888888888889 0.77777777777778 0.58332330585134 85.468 > 10 55 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 55 56 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 55 57 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 55 58 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 55 59 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 55 60 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 55 61 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 55 62 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 55 63 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 55 64 O 0.22222222222222 0.11111111111111 0.33333333333333 15.999 > 55 65 O 0.55555555555556 0.11111111111111 0.33333333333333 15.999 > 55 66 O 0.88888888888889 0.11111111111111 0.33333333333333 15.999 > 55 67 O 0.22222222222222 0.44444444444444 0.33333333333333 15.999 > 55 68 O 0.55555555555556 0.44444444444444 0.33333333333333 15.999 > 55 69 O 0.88888888888889 0.44444444444444 0.33333333333333 15.999 > 55 70 O 0.22222222222222 0.77777777777778 0.33333333333333 15.999 > 55 71 O 0.55555555555556 0.77777777777778 0.33333333333333 15.999 > 55 72 O 0.88888888888889 0.77777777777778 0.33333333333333 15.999 > 55 73 O 0.11111111111111 0.22222222222222 0.66666666666667 15.999 > 55 74 O 0.44444444444444 0.22222222222222 0.66666666666667 15.999 > 55 75 O 0.77777777777778 0.22222222222222 0.66666666666667 15.999 > 55 76 O 0.11111111111111 0.55555555555556 0.66666666666667 15.999 > 55 77 O 0.44444444444444 0.55555555555556 0.66666666666667 15.999 > 55 78 O 0.77777777777778 0.55555555555556 0.66666666666667 15.999 > 55 79 O 0.11111111111111 0.88888888888889 0.66666666666667 15.999 > 55 80 O 0.44444444444444 0.88888888888889 0.66666666666667 15.999 > 55 81 O 0.77777777777778 0.88888888888889 0.66666666666667 15.999 > 55 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.6206674 -0.0000000 0.0000000 0.0000000 3.6206674 0.0000000 0.0000000 0.0000000 3.6096005 -------------------------- Born effective charges -------------------------- 1 Rb 1.0391966 -0.0000000 0.0000000 0.0000000 1.0391966 0.0000000 0.0000000 0.0000000 1.0390082 2 Rb 1.0391966 -0.0000000 0.0000000 0.0000000 1.0391966 0.0000000 0.0000000 0.0000000 1.0390082 3 O -2.0783933 0.0000000 0.0000000 0.0000000 -2.0783933 0.0000000 0.0000000 0.0000000 -2.0780165 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 13 ] 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: 0.97, Number of G-points: 307, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/231) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 231 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 3.228 ( 0.000 0.000 0.000) 0.000 3.228 ( 0.000 0.000 0.000) 0.000 3.228 ( 0.000 0.000 0.000) 0.000 5.361 ( 0.000 0.000 0.000) 0.000 5.366 ( 0.000 0.000 0.000) 0.000 5.366 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/231) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 14.293 8.252 18.400) 24.717 0.431 ( 21.239 12.262 -4.112) 24.867 0.568 ( 23.286 13.444 10.083) 28.716 3.213 ( -0.652 -0.377 -2.397) 2.513 3.213 ( -1.788 -1.032 1.315) 2.448 3.226 ( -0.156 -0.090 -0.036) 0.184 5.337 ( -1.774 -1.024 -1.328) 2.441 5.343 ( -2.208 -1.275 0.173) 2.556 8.636 ( -3.509 -2.026 -1.567) 4.345 ======================= Grid point 2 (3/231) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 13.969 8.065 17.987) 24.160 0.854 ( 20.696 11.949 -4.129) 24.252 1.127 ( 22.721 13.118 9.819) 28.013 3.169 ( -1.287 -0.743 -4.751) 4.978 3.169 ( -3.520 -2.032 2.598) 4.824 3.222 ( -0.230 -0.133 -0.014) 0.266 5.273 ( -2.970 -1.715 -2.427) 4.202 5.275 ( -4.194 -2.421 0.123) 4.844 8.514 ( -6.296 -3.635 -2.907) 7.829 ======================= Grid point 3 (4/231) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 13.349 7.707 17.321) 23.186 1.262 ( 19.829 11.448 -4.152) 23.270 1.664 ( 21.374 12.341 9.243) 26.355 3.096 ( -1.965 -1.134 -6.992) 7.351 3.097 ( -5.254 -3.034 3.828) 7.174 3.217 ( -0.234 -0.135 -0.008) 0.270 5.168 ( -5.600 -3.233 -0.174) 6.469 5.186 ( -3.373 -1.947 -2.828) 4.813 8.338 ( -7.922 -4.574 -3.517) 9.800 ======================= Grid point 4 (5/231) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( 18.470 10.664 -4.185) 21.734 1.647 ( 12.258 7.077 16.346) 21.623 2.153 ( 18.641 10.763 8.044) 22.979 2.992 ( -2.809 -1.622 -8.972) 9.541 2.993 ( -7.047 -4.068 4.786) 9.440 3.210 ( -0.400 -0.231 -0.041) 0.464 5.040 ( -5.926 -3.421 -0.505) 6.861 5.098 ( -2.968 -1.713 -2.695) 4.359 8.141 ( -7.993 -4.615 -3.312) 9.806 ======================= Grid point 5 (6/231) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( 16.023 9.251 -4.122) 18.955 1.994 ( 10.302 5.948 14.626) 18.853 2.552 ( 13.886 8.017 5.629) 16.994 2.857 ( -8.665 -5.003 5.304) 11.325 2.858 ( -3.815 -2.203 -10.203) 11.113 3.195 ( -0.985 -0.568 -0.216) 1.157 4.920 ( -4.678 -2.701 -0.572) 5.432 5.028 ( -1.983 -1.145 -2.085) 3.097 7.967 ( -6.138 -3.544 -2.352) 7.467 ======================= Grid point 6 (7/231) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.254 ( 9.240 5.335 -2.767) 11.023 2.256 ( 5.643 3.258 8.803) 10.952 2.708 ( -6.283 -3.628 2.171) 7.573 2.711 ( -3.293 -1.901 -7.327) 8.255 2.799 ( 5.462 3.153 3.477) 7.202 3.167 ( -1.130 -0.653 -0.345) 1.350 4.845 ( -1.804 -1.042 -0.252) 2.098 4.989 ( -0.692 -0.399 -0.827) 1.150 7.863 ( -2.342 -1.352 -0.850) 2.835 ======================= Grid point 14 (8/231) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.240 ( -0.000 8.611 6.458) 10.763 0.245 ( -0.000 8.522 6.559) 10.754 0.898 ( -0.000 31.787 22.705) 39.063 3.147 ( 0.000 -5.815 -4.090) 7.109 3.245 ( -0.000 1.203 0.797) 1.443 3.246 ( -0.000 1.255 0.960) 1.580 5.298 ( 0.000 -4.783 -2.739) 5.512 5.313 ( 0.000 -3.587 -2.829) 4.568 8.658 ( 0.000 -1.516 -1.185) 1.924 ======================= Grid point 15 (9/231) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 18.979 5.831 4.103) 20.274 0.612 ( 23.809 5.395 4.212) 24.773 1.352 ( 2.046 30.424 21.737) 37.447 3.055 ( 1.033 -8.640 -6.085) 10.618 3.246 ( -2.343 1.884 0.904) 3.140 3.262 ( -0.854 1.764 1.640) 2.556 5.219 ( -0.488 -6.905 -3.075) 7.574 5.276 ( 1.671 -3.829 -4.087) 5.845 8.573 ( -6.331 -2.314 -1.984) 7.026 ======================= Grid point 16 (10/231) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 21.103 4.483 2.709) 21.743 1.080 ( 24.430 4.887 4.025) 25.237 1.805 ( 3.451 27.835 19.846) 34.359 2.941 ( 2.047 -11.269 -7.957) 13.946 3.216 ( -4.662 2.285 1.125) 5.312 3.273 ( -1.813 2.494 2.194) 3.784 5.121 ( -0.553 -7.514 -3.370) 8.254 5.230 ( -0.836 -2.360 -3.099) 3.984 8.402 ( -8.788 -3.930 -3.127) 10.122 ======================= Grid point 17 (11/231) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( 20.914 3.589 1.854) 21.300 1.529 ( 21.850 5.342 4.463) 22.932 2.230 ( 4.175 23.656 16.800) 29.313 2.809 ( 3.010 -13.247 -9.387) 16.513 3.152 ( -7.042 2.280 1.278) 7.512 3.278 ( -2.846 3.032 2.512) 4.858 5.023 ( -0.470 -6.349 -3.827) 7.428 5.169 ( -3.918 0.152 -0.094) 3.922 8.189 ( -8.682 -5.746 -4.244) 11.243 ======================= Grid point 18 (12/231) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( 19.654 2.607 1.216) 19.863 1.932 ( 17.919 5.699 4.630) 19.365 2.530 ( 2.255 3.093 2.104) 4.368 2.725 ( 4.923 0.576 0.333) 4.968 3.046 ( -9.504 1.684 1.224) 9.730 3.265 ( -4.222 2.692 2.189) 5.465 4.943 ( -0.326 -3.244 -4.695) 5.716 5.114 ( -6.491 3.015 4.892) 8.669 7.976 ( -5.971 -7.172 -5.163) 10.666 ======================= Grid point 19 (13/231) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( 17.062 1.534 0.768) 17.148 2.251 ( 9.703 4.233 3.385) 11.114 2.426 ( 6.036 -15.558 -11.318) 20.164 2.892 ( -11.536 1.184 -0.066) 11.597 2.945 ( 1.672 13.607 10.817) 17.463 3.211 ( -5.670 0.649 0.597) 5.738 4.897 ( 0.166 1.037 -5.408) 5.509 5.084 ( -8.409 5.333 10.348) 14.361 7.816 ( -0.652 -7.387 -5.494) 9.229 ======================= Grid point 20 (14/231) ======================= q-point: (-0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.145 ( -2.072 -16.045 -11.217) 19.687 2.271 ( 9.786 0.937 0.655) 9.853 2.553 ( 11.966 1.019 -0.375) 12.015 2.706 ( -9.677 -1.571 0.096) 9.804 3.049 ( -11.355 5.089 3.517) 12.930 3.170 ( 1.257 5.338 3.742) 6.639 4.901 ( 1.221 4.884 -5.070) 7.145 5.073 ( -9.063 5.657 13.123) 16.922 7.762 ( 5.907 -5.676 -4.542) 9.367 ======================= Grid point 21 (15/231) ======================= q-point: (-0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( -4.091 -18.444 -13.085) 22.981 2.257 ( -13.312 0.190 0.528) 13.324 2.658 ( -3.165 -4.676 4.565) 7.261 2.667 ( 7.880 1.954 -6.981) 10.707 2.908 ( -3.389 -0.556 -0.208) 3.441 3.267 ( -2.321 7.861 5.578) 9.915 4.959 ( 2.309 7.478 -3.751) 8.679 5.068 ( -6.730 3.210 11.674) 13.852 7.839 ( 10.887 -2.562 -2.268) 11.412 ======================= Grid point 22 (16/231) ======================= q-point: (-0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( -6.411 -19.437 -13.842) 24.709 1.968 ( -20.325 -1.022 0.044) 20.351 2.398 ( -20.552 -2.746 -2.572) 20.893 2.807 ( 10.715 -1.571 -1.384) 10.918 2.961 ( 6.525 -0.654 -0.257) 6.563 3.312 ( -4.444 6.675 4.865) 9.380 5.052 ( 0.032 9.598 -1.056) 9.656 5.081 ( 1.135 -1.501 6.560) 6.824 8.017 ( 12.653 0.369 0.172) 12.660 ======================= Grid point 23 (17/231) ======================= q-point: (-0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( -8.439 -19.633 -13.965) 25.529 1.610 ( -22.581 -1.251 -0.162) 22.616 1.978 ( -25.692 -2.679 -2.585) 25.961 2.947 ( 9.050 -1.265 -0.872) 9.179 3.053 ( 5.750 -0.739 -0.534) 5.821 3.319 ( -4.729 4.883 3.621) 7.701 5.103 ( 1.709 0.846 2.423) 3.084 5.177 ( 4.428 3.787 0.278) 5.833 8.235 ( 11.771 2.010 1.624) 12.052 ======================= Grid point 24 (18/231) ======================= q-point: (-0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( -10.355 -17.244 -12.230) 23.540 1.223 ( -24.026 -0.882 -0.256) 24.043 1.504 ( -28.756 -1.712 -1.599) 28.851 3.062 ( 6.962 -0.685 -0.414) 7.008 3.125 ( 4.368 -0.524 -0.426) 4.420 3.302 ( -3.860 2.625 1.947) 5.058 5.166 ( 5.131 -1.006 0.346) 5.240 5.274 ( 3.406 2.558 0.305) 4.270 8.438 ( 9.376 1.976 1.615) 9.717 ======================= Grid point 25 (19/231) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.357 ( -12.202 -0.000 0.000) 12.202 0.822 ( -25.060 -0.000 0.000) 25.060 1.011 ( -30.614 -0.000 0.000) 30.614 3.152 ( 4.725 0.000 -0.000) 4.725 3.179 ( 2.971 0.000 -0.000) 2.971 3.269 ( -2.578 -0.000 0.000) 2.578 5.251 ( 5.823 0.000 -0.000) 5.823 5.332 ( 2.110 0.000 -0.000) 2.110 8.581 ( 6.241 0.000 -0.000) 6.241 ======================= Grid point 28 (20/231) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( -0.000 8.569 6.345) 10.662 0.491 ( -0.000 9.122 6.734) 11.339 1.766 ( -0.000 30.135 21.539) 37.041 2.906 ( 0.000 -11.516 -8.068) 14.061 3.291 ( -0.000 2.095 1.392) 2.515 3.297 ( -0.000 2.235 1.619) 2.760 5.128 ( 0.000 -7.877 -4.524) 9.084 5.169 ( 0.000 -6.065 -4.909) 7.803 8.600 ( 0.000 -2.153 -2.036) 2.963 ======================= Grid point 29 (21/231) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 13.447 8.024 4.790) 16.376 0.788 ( 19.428 6.356 5.577) 21.189 2.180 ( 0.274 28.476 20.336) 34.993 2.737 ( 1.191 -14.194 -9.951) 17.376 3.303 ( -2.341 2.533 1.228) 3.661 3.328 ( -0.363 2.479 2.213) 3.343 5.022 ( 0.164 -8.451 -4.405) 9.532 5.119 ( 4.569 -5.880 -5.183) 9.073 8.499 ( -7.769 -2.449 -2.310) 8.467 ======================= Grid point 30 (22/231) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 17.368 6.091 3.255) 18.690 1.225 ( 23.253 4.793 4.415) 24.149 2.527 ( -0.339 0.047 0.051) 0.346 2.586 ( 2.616 9.162 6.641) 11.614 3.277 ( -4.786 2.452 1.189) 5.507 3.358 ( -1.218 3.068 2.662) 4.240 4.925 ( 0.813 -7.577 -4.360) 8.779 5.133 ( 5.648 -3.279 -2.753) 7.087 8.290 ( -12.033 -3.728 -3.081) 12.968 ======================= Grid point 31 (23/231) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( 18.154 4.393 2.181) 18.805 1.659 ( 22.344 3.386 3.249) 22.831 2.341 ( 2.562 -18.141 -12.824) 22.363 2.900 ( -0.234 21.711 15.395) 26.616 3.206 ( -7.470 1.805 1.005) 7.751 3.374 ( -3.114 3.345 2.767) 5.342 4.854 ( 1.667 -5.734 -4.334) 7.378 5.206 ( 4.090 2.481 2.581) 5.435 8.018 ( -12.269 -6.250 -4.737) 14.561 ======================= Grid point 32 (24/231) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( 17.474 2.782 1.534) 17.761 2.034 ( 19.211 0.207 0.318) 19.214 2.125 ( 3.178 -17.984 -12.578) 22.175 3.079 ( -10.315 0.689 0.520) 10.351 3.160 ( -1.503 17.082 12.114) 20.995 3.347 ( -6.283 3.159 2.485) 7.459 4.819 ( 2.822 -3.528 -4.003) 6.036 5.338 ( -0.703 10.307 9.554) 14.072 7.740 ( -7.438 -9.551 -7.232) 14.102 ======================= Grid point 33 (25/231) ======================= q-point: ( 0.54 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( 2.328 -20.638 -14.285) 25.207 2.069 ( 15.537 1.890 0.715) 15.668 2.346 ( 15.845 0.880 0.652) 15.883 2.891 ( -12.967 -0.912 -0.164) 13.000 3.223 ( -9.012 0.926 0.593) 9.079 3.361 ( -4.130 13.797 9.834) 17.439 4.830 ( 4.337 -1.453 -3.086) 5.517 5.465 ( -10.010 16.160 14.610) 23.975 7.545 ( 3.338 -11.623 -9.089) 15.128 ======================= Grid point 34 (26/231) ======================= q-point: (-0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( -0.003 -19.650 -13.953) 24.100 2.307 ( 10.071 1.601 1.257) 10.274 2.578 ( 11.811 1.059 -0.583) 11.873 2.657 ( -12.171 -3.102 -0.579) 12.574 3.035 ( -13.285 -1.207 -1.175) 13.392 3.461 ( -4.886 10.291 7.444) 13.609 4.890 ( 5.867 0.060 -1.695) 6.107 5.474 ( -18.627 15.228 13.415) 27.547 7.541 ( 14.982 -9.179 -7.298) 19.026 ======================= Grid point 35 (27/231) ======================= q-point: (-0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( -3.758 -16.905 -12.109) 21.131 2.273 ( -16.993 0.328 0.933) 17.021 2.607 ( 10.449 -2.468 -0.602) 10.754 2.674 ( -10.782 2.480 -0.419) 11.071 2.834 ( 1.876 -3.431 -1.991) 4.388 3.492 ( -5.841 6.491 4.812) 9.970 4.991 ( 6.733 0.637 -0.244) 6.767 5.351 ( -17.951 9.340 7.461) 21.567 7.733 ( 19.371 -3.998 -3.098) 20.020 ======================= Grid point 36 (28/231) ======================= q-point: (-0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( -8.544 -11.315 -8.117) 16.337 1.956 ( -21.289 -0.490 0.203) 21.295 2.354 ( -23.627 -0.350 -0.691) 23.639 2.772 ( 10.929 -0.655 -0.574) 10.964 2.931 ( 7.989 -0.855 -0.526) 8.052 3.463 ( -5.953 3.042 2.299) 7.069 5.103 ( 5.740 -0.078 1.091) 5.844 5.212 ( -9.370 4.118 1.550) 10.352 8.007 ( 17.757 -0.535 -0.331) 17.768 ======================= Grid point 37 (29/231) ======================= q-point: (-0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( -12.441 -0.000 0.000) 12.441 1.597 ( -22.945 -0.000 0.000) 22.945 1.941 ( -26.824 -0.000 0.000) 26.824 2.928 ( 9.070 0.000 -0.000) 9.070 3.038 ( 5.981 0.000 -0.000) 5.981 3.394 ( -5.132 -0.000 0.000) 5.132 5.126 ( -0.506 -0.000 0.000) 0.506 5.219 ( 4.548 0.000 -0.000) 4.548 8.263 ( 13.858 0.000 -0.000) 13.858 ======================= Grid point 42 (30/231) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( -0.000 8.481 6.122) 10.460 0.750 ( -0.000 9.156 6.493) 11.224 2.512 ( 0.000 -16.809 -11.773) 20.522 2.569 ( -0.000 27.059 19.363) 33.274 3.354 ( -0.000 2.367 1.614) 2.865 3.365 ( -0.000 2.582 1.700) 3.092 4.911 ( 0.000 -8.585 -4.396) 9.645 4.976 ( 0.000 -6.745 -5.700) 8.831 8.533 ( 0.000 -1.940 -2.153) 2.898 ======================= Grid point 43 (31/231) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( 9.697 8.790 3.831) 13.637 0.984 ( 15.663 5.950 6.496) 17.971 2.272 ( 1.264 -19.070 -13.388) 23.335 2.926 ( -0.707 24.567 17.574) 30.214 3.366 ( -2.465 2.372 1.237) 3.638 3.405 ( 0.473 2.557 2.072) 3.325 4.812 ( 0.733 -7.714 -3.874) 8.663 4.942 ( 7.493 -5.686 -4.774) 10.548 8.427 ( -8.988 -1.995 -2.164) 9.457 ======================= Grid point 44 (32/231) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( 14.026 6.217 2.919) 15.618 1.365 ( 20.334 3.959 4.088) 21.116 2.025 ( 2.540 -20.729 -14.601) 25.482 3.225 ( -1.952 20.855 14.994) 25.759 3.332 ( -5.201 1.950 0.953) 5.636 3.450 ( -0.315 3.076 2.514) 3.985 4.743 ( 1.710 -6.170 -3.361) 7.232 5.055 ( 13.669 -1.799 -1.532) 13.872 8.186 ( -15.692 -3.168 -2.816) 16.255 ======================= Grid point 45 (33/231) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( 15.590 3.836 2.190) 16.204 1.716 ( 14.750 -5.485 -4.478) 16.362 1.804 ( 8.977 -14.004 -8.922) 18.876 3.239 ( -8.262 0.628 0.565) 8.305 3.424 ( -4.079 10.166 7.132) 13.071 3.493 ( -2.684 9.814 7.190) 12.458 4.710 ( 2.882 -4.472 -2.750) 5.989 5.327 ( 16.706 5.324 4.116) 18.010 7.839 ( -18.620 -6.086 -4.808) 20.171 ======================= Grid point 46 (34/231) ======================= q-point: ( 0.54 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 4.131 -20.786 -14.405) 25.625 1.842 ( 15.678 2.711 0.858) 15.934 2.075 ( 18.141 -0.011 0.607) 18.151 3.082 ( -11.483 -0.508 -0.075) 11.495 3.389 ( -7.954 2.116 1.510) 8.368 3.617 ( -4.445 12.579 8.982) 16.083 4.719 ( 4.417 -2.789 -1.986) 5.589 5.713 ( 11.931 14.174 11.132) 21.614 7.437 ( -14.348 -11.315 -8.786) 20.275 ======================= Grid point 47 (35/231) ======================= q-point: (-0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 3.245 -17.337 -12.256) 21.478 2.112 ( 14.810 1.466 0.722) 14.900 2.347 ( 15.866 -0.447 -0.208) 15.873 2.862 ( -14.400 -1.323 -0.509) 14.470 3.245 ( -12.320 0.738 0.363) 12.347 3.683 ( -5.739 8.374 6.056) 11.821 4.775 ( 6.134 -1.313 -1.096) 6.368 6.012 ( -10.644 20.019 15.689) 27.572 7.146 ( 7.380 -15.896 -12.395) 21.466 ======================= Grid point 48 (36/231) ======================= q-point: (-0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 0.431 -10.353 -7.395) 12.730 2.354 ( 12.845 1.273 0.883) 12.938 2.578 ( 13.340 0.035 -0.430) 13.346 2.594 ( -16.211 -1.982 -0.684) 16.346 3.015 ( -16.582 -0.137 -0.280) 16.585 3.669 ( -6.582 3.957 2.921) 8.217 4.874 ( 7.405 -0.315 -0.301) 7.418 5.873 ( -28.841 9.348 7.140) 31.148 7.287 ( 26.289 -6.475 -4.989) 27.531 ======================= Grid point 49 (37/231) ======================= q-point: (-0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( -4.304 -0.000 0.000) 4.304 2.284 ( -19.579 -0.000 0.000) 19.579 2.577 ( 12.589 0.000 -0.000) 12.589 2.710 ( -20.644 -0.000 0.000) 20.644 2.773 ( 10.854 0.000 -0.000) 10.854 3.589 ( -6.693 -0.000 0.000) 6.693 4.994 ( 7.535 0.000 -0.000) 7.535 5.503 ( -22.455 -0.000 0.000) 22.455 7.664 ( 23.781 0.000 -0.000) 23.781 ======================= Grid point 56 (38/231) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( -0.000 7.678 5.589) 9.497 0.989 ( -0.000 7.869 5.236) 9.452 1.983 ( 0.000 -21.026 -14.754) 25.686 3.259 ( -0.000 21.877 15.662) 26.906 3.415 ( -0.000 2.042 1.518) 2.544 3.429 ( -0.000 2.091 1.131) 2.377 4.715 ( 0.000 -6.920 -2.812) 7.469 4.787 ( 0.000 -5.623 -5.031) 7.546 8.477 ( 0.000 -1.273 -1.765) 2.177 ======================= Grid point 57 (39/231) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 7.556 7.626 1.907) 10.903 1.167 ( 12.283 4.303 6.299) 14.459 1.693 ( 1.502 -22.165 -15.587) 27.139 3.415 ( -2.724 1.615 1.187) 3.382 3.468 ( 1.415 2.471 1.477) 3.208 3.537 ( -1.078 17.831 12.837) 21.998 4.649 ( 0.916 -5.375 -2.089) 5.839 4.797 ( 10.714 -3.888 -3.525) 11.930 8.371 ( -10.280 -1.295 -1.656) 10.493 ======================= Grid point 58 (40/231) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 10.860 -0.615 3.009) 11.286 1.404 ( 6.158 -11.382 -13.983) 19.052 1.493 ( 15.014 -2.829 0.341) 15.282 3.363 ( -5.876 0.670 0.608) 5.945 3.518 ( 0.162 2.248 1.588) 2.757 3.732 ( -2.653 14.112 10.075) 17.541 4.618 ( 1.922 -3.854 -1.494) 4.559 5.026 ( 21.939 -0.075 -0.578) 21.947 8.102 ( -19.460 -2.241 -2.113) 19.702 ======================= Grid point 59 (41/231) ======================= q-point: ( 0.54 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 4.548 -18.723 -12.993) 23.239 1.633 ( 14.097 2.840 0.697) 14.397 1.789 ( 17.883 0.281 1.152) 17.922 3.246 ( -9.210 -0.128 0.122) 9.211 3.516 ( -4.167 1.604 1.152) 4.611 3.843 ( -4.082 9.518 6.794) 12.386 4.622 ( 3.275 -2.407 -1.011) 4.188 5.481 ( 29.837 4.810 3.332) 30.405 7.682 ( -26.513 -4.280 -3.442) 27.076 ======================= Grid point 60 (42/231) ======================= q-point: (-0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 5.173 -11.146 -7.829) 14.570 1.888 ( 14.828 1.126 0.376) 14.875 2.075 ( 17.205 -0.239 0.124) 17.207 3.069 ( -12.369 -0.450 -0.142) 12.378 3.427 ( -8.796 0.695 0.454) 8.835 3.866 ( -5.393 4.672 3.362) 7.888 4.667 ( 5.022 -1.045 -0.513) 5.155 6.080 ( 31.210 9.137 6.881) 33.240 7.137 ( -30.096 -7.688 -5.941) 31.626 ======================= Grid point 61 (43/231) ======================= q-point: (-0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 3.801 0.000 -0.000) 3.801 2.132 ( 14.693 0.000 -0.000) 14.693 2.340 ( 15.748 0.000 -0.000) 15.748 2.844 ( -15.098 -0.000 0.000) 15.098 3.255 ( -13.054 -0.000 0.000) 13.054 3.803 ( -6.336 -0.000 0.000) 6.336 4.755 ( 6.662 0.000 -0.000) 6.662 6.495 ( -36.097 -0.000 0.000) 36.097 6.727 ( 34.160 0.000 -0.000) 34.160 ======================= Grid point 70 (44/231) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( -0.000 5.547 4.162) 6.935 1.167 ( -0.000 4.997 3.235) 5.953 1.368 ( 0.000 -22.363 -15.837) 27.403 3.457 ( -0.000 1.110 0.949) 1.461 3.468 ( -0.000 1.083 0.320) 1.130 3.778 ( -0.000 14.558 10.438) 17.913 4.588 ( 0.000 -4.010 -1.061) 4.148 4.647 ( 0.000 -3.407 -3.243) 4.704 8.440 ( 0.000 -0.627 -1.131) 1.293 ======================= Grid point 71 (45/231) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 1.797 -20.203 -13.807) 24.536 1.279 ( 6.542 4.634 0.063) 8.018 1.301 ( 9.959 1.894 4.026) 10.908 3.446 ( -3.132 0.616 0.555) 3.240 3.509 ( 3.110 0.991 0.503) 3.302 3.937 ( -1.609 9.999 7.150) 12.397 4.559 ( 0.808 -2.579 -0.562) 2.760 4.709 ( 13.284 -1.737 -1.854) 13.525 8.337 ( -11.389 -0.621 -0.907) 11.442 ======================= Grid point 72 (46/231) ======================= q-point: ( 0.54 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( 4.247 -12.823 -8.894) 16.173 1.454 ( 11.068 1.903 0.290) 11.234 1.534 ( 14.903 0.587 1.268) 14.969 3.374 ( -6.475 0.108 0.187) 6.478 3.560 ( 0.802 0.770 0.520) 1.228 4.005 ( -3.103 5.049 3.601) 6.935 4.559 ( 1.818 -1.274 -0.302) 2.241 5.026 ( 27.439 0.266 -0.111) 27.440 8.053 ( -22.085 -0.839 -0.811) 22.116 ======================= Grid point 73 (47/231) ======================= q-point: (-0.38 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 5.715 0.000 -0.000) 5.715 1.665 ( 13.657 0.000 -0.000) 13.657 1.799 ( 16.965 0.000 -0.000) 16.965 3.245 ( -9.654 -0.000 0.000) 9.654 3.538 ( -4.259 -0.000 0.000) 4.259 3.979 ( -4.414 -0.000 0.000) 4.414 4.593 ( 3.317 0.000 -0.000) 3.317 5.554 ( 36.048 0.000 -0.000) 36.048 7.615 ( -30.722 -0.000 0.000) 30.722 ======================= Grid point 85 (48/231) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 0.000 -13.949 -9.653) 16.963 1.259 ( -0.000 1.778 0.955) 2.018 1.259 ( -0.000 2.047 1.574) 2.582 3.479 ( -0.000 0.332 0.333) 0.470 3.481 ( -0.000 0.267 -0.029) 0.269 4.057 ( -0.000 5.131 3.672) 6.310 4.534 ( 0.000 -1.233 -0.171) 1.244 4.577 ( 0.000 -1.078 -1.075) 1.523 8.423 ( 0.000 -0.177 -0.389) 0.427 ======================= Grid point 86 (49/231) ======================= q-point: (-0.46 -0.54 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 2.666 0.000 -0.000) 2.666 1.323 ( 6.295 0.000 -0.000) 6.295 1.348 ( 8.853 0.000 -0.000) 8.853 3.455 ( -3.318 -0.000 0.000) 3.318 3.521 ( 3.804 0.000 -0.000) 3.804 4.079 ( -1.687 -0.000 0.000) 1.687 4.533 ( 0.722 0.000 -0.000) 0.722 4.681 ( 14.246 0.000 -0.000) 14.246 8.325 ( -11.841 -0.000 0.000) 11.841 ======================= Grid point 187 (50/231) ======================= q-point: ( 0.08 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( -0.000 0.000 21.891) 21.891 0.434 ( -0.000 0.000 21.891) 21.891 0.572 ( -0.000 0.000 28.945) 28.945 3.214 ( 0.000 -0.000 -1.407) 1.407 3.214 ( 0.000 -0.000 -1.407) 1.407 3.227 ( 0.000 -0.000 -0.153) 0.153 5.340 ( 0.000 -0.000 -2.663) 2.663 5.340 ( 0.000 -0.000 -2.663) 2.663 8.639 ( 0.000 -0.000 -4.475) 4.475 ======================= Grid point 188 (51/231) ======================= q-point: ( 0.15 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.364 ( 5.791 3.343 10.262) 12.248 0.822 ( 12.407 7.163 20.608) 25.099 1.018 ( 15.280 8.822 25.215) 30.775 3.152 ( -2.410 -1.391 -3.772) 4.687 3.179 ( -1.597 -0.922 -2.398) 3.025 3.270 ( 1.269 0.733 2.171) 2.620 5.268 ( -2.183 -1.261 -4.300) 4.985 5.319 ( -1.315 -0.759 -2.525) 2.947 8.576 ( -3.363 -1.942 -5.358) 6.617 ======================= Grid point 189 (52/231) ======================= q-point: ( 0.23 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 19.834 11.451 -3.640) 23.189 1.222 ( 12.607 7.279 19.219) 24.110 1.511 ( 15.938 9.202 22.305) 28.917 3.062 ( -2.986 -1.724 -6.086) 6.994 3.123 ( -1.730 -0.999 -3.964) 4.439 3.303 ( -0.369 -0.213 5.035) 5.052 5.201 ( -1.745 -1.007 -3.390) 3.944 5.250 ( -3.516 -2.030 -2.562) 4.800 8.429 ( -6.390 -3.689 -6.532) 9.854 ======================= Grid point 190 (53/231) ======================= q-point: ( 0.31 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 21.107 12.186 -7.100) 25.385 1.610 ( 12.119 6.997 17.853) 22.684 1.985 ( 15.366 8.872 18.930) 25.945 2.945 ( -3.509 -2.026 -8.259) 9.199 3.051 ( -2.153 -1.243 -5.167) 5.734 3.320 ( -1.890 -1.091 7.319) 7.638 5.140 ( -5.047 -2.914 -2.690) 6.419 5.152 ( -1.953 -1.128 0.996) 2.465 8.229 ( -7.432 -4.291 -8.329) 11.959 ======================= Grid point 191 (54/231) ======================= q-point: ( 0.38 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( 20.069 11.587 -8.673) 24.744 1.970 ( 10.797 6.234 16.204) 20.446 2.401 ( 12.678 7.320 14.486) 20.596 2.805 ( -3.896 -2.249 -9.989) 10.955 2.963 ( -2.589 -1.495 -5.456) 6.221 3.315 ( -3.554 -2.052 8.365) 9.318 5.008 ( -5.298 -3.059 -2.671) 6.675 5.132 ( -2.523 -1.457 7.642) 8.178 8.016 ( -6.415 -3.704 -10.195) 12.603 ======================= Grid point 192 (55/231) ======================= q-point: ( 0.46 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.848 ( 18.155 10.482 -9.843) 23.159 2.260 ( 6.325 3.652 11.284) 13.441 2.651 ( 2.276 1.314 2.025) 3.318 2.665 ( -2.211 -1.276 -8.259) 8.644 2.919 ( 2.183 1.261 2.730) 3.716 3.270 ( -5.681 -3.280 7.432) 9.913 4.891 ( -3.844 -2.219 -2.326) 5.011 5.141 ( -3.528 -2.037 14.143) 14.718 7.839 ( -3.080 -1.778 -11.165) 11.718 ======================= Grid point 193 (56/231) ======================= q-point: ( 0.54 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.142 ( 15.091 8.713 -9.738) 19.961 2.272 ( -5.782 -3.339 -7.344) 9.926 2.549 ( -6.215 -3.588 -9.097) 11.587 2.710 ( 5.866 3.387 7.376) 10.014 3.053 ( 0.902 0.521 12.661) 12.704 3.170 ( -5.430 -3.135 2.522) 6.758 4.825 ( -0.853 -0.493 -1.748) 2.007 5.156 ( -4.703 -2.716 16.638) 17.502 7.757 ( 2.116 1.222 -9.675) 9.979 ======================= Grid point 194 (57/231) ======================= q-point: (-0.38 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.027 ( -9.731 -5.618 -12.963) 17.155 2.253 ( -8.407 -4.854 -4.468) 10.687 2.427 ( 10.718 6.188 -16.349) 20.505 2.898 ( 5.169 2.984 10.227) 11.841 2.937 ( -13.583 -7.842 8.491) 17.835 3.208 ( 2.194 1.267 5.079) 5.676 4.834 ( 2.618 1.512 -1.298) 3.290 5.153 ( -4.593 -2.652 13.133) 14.163 7.808 ( 7.045 4.068 -5.298) 9.709 ======================= Grid point 195 (58/231) ======================= q-point: (-0.31 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( -11.841 -6.837 -14.516) 19.942 1.939 ( -14.100 -8.141 -10.022) 19.119 2.528 ( -4.661 -2.691 0.505) 5.405 2.716 ( -1.971 -1.138 -4.277) 4.845 3.051 ( 3.130 1.807 9.285) 9.963 3.263 ( -0.241 -0.139 5.535) 5.542 4.912 ( 5.189 2.996 -1.304) 6.132 5.142 ( -2.206 -1.274 6.445) 6.930 7.973 ( 9.575 5.528 -0.202) 11.059 ======================= Grid point 196 (59/231) ======================= q-point: (-0.23 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( -13.301 -7.679 -14.945) 21.430 1.537 ( -15.970 -9.220 -13.593) 22.909 2.220 ( -22.511 -12.997 13.249) 29.176 2.809 ( 10.098 5.830 -11.970) 16.710 3.156 ( 1.538 0.888 7.565) 7.770 3.278 ( -1.337 -0.772 4.683) 4.931 5.028 ( 6.228 3.596 -1.766) 7.405 5.151 ( 1.075 0.621 0.356) 1.291 8.194 ( 9.569 5.524 3.323) 11.538 ======================= Grid point 197 (60/231) ======================= q-point: (-0.15 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( -14.225 -8.213 -14.387) 21.835 1.085 ( -16.911 -9.764 -16.287) 25.428 1.799 ( -25.739 -14.861 16.997) 34.238 2.941 ( 8.772 5.065 -9.740) 14.053 3.219 ( 0.434 0.251 5.514) 5.536 3.273 ( -1.459 -0.842 3.341) 3.741 5.146 ( 5.953 3.437 -2.373) 7.272 5.190 ( 3.390 1.957 -3.737) 5.412 8.410 ( 7.866 4.542 4.554) 10.161 ======================= Grid point 198 (61/231) ======================= q-point: (-0.08 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( -14.419 -8.325 -11.380) 20.167 0.611 ( -16.968 -9.797 -15.704) 25.110 1.349 ( -27.352 -15.792 20.043) 37.406 3.055 ( 6.966 4.022 -7.003) 10.665 3.248 ( -0.381 -0.220 3.284) 3.314 3.261 ( -1.258 -0.726 1.892) 2.385 5.241 ( 4.083 2.357 -5.440) 7.198 5.246 ( 4.810 2.777 -2.774) 6.208 8.578 ( 5.090 2.939 3.361) 6.771 ======================= Grid point 201 (62/231) ======================= q-point: ( 0.15 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( -0.000 -5.334 19.576) 20.290 0.616 ( -0.000 -8.253 23.767) 25.159 1.355 ( -0.000 29.209 23.402) 37.428 3.056 ( 0.000 -9.286 -5.166) 10.627 3.250 ( -0.000 3.150 -0.613) 3.210 3.260 ( -0.000 2.174 0.747) 2.299 5.235 ( 0.000 -4.434 -4.966) 6.657 5.254 ( 0.000 -6.195 -2.336) 6.621 8.571 ( 0.000 1.006 -7.174) 7.244 ======================= Grid point 202 (63/231) ======================= q-point: ( 0.23 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 4.870 5.208 10.225) 12.465 0.977 ( 21.791 -8.489 21.004) 31.434 1.784 ( 1.251 28.372 21.813) 35.810 2.924 ( 0.979 -11.995 -7.149) 13.998 3.218 ( -4.719 4.829 -2.077) 7.063 3.325 ( 1.722 1.354 3.069) 3.770 5.155 ( 0.110 -5.430 -2.984) 6.196 5.195 ( 2.204 -6.790 -4.118) 8.241 8.475 ( -6.339 0.380 -7.919) 10.151 ======================= Grid point 203 (64/231) ======================= q-point: ( 0.31 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( 16.021 10.268 -0.629) 19.039 1.391 ( 22.335 -7.436 18.779) 30.113 2.199 ( 1.640 26.006 19.719) 32.678 2.772 ( 2.044 -14.347 -9.128) 17.127 3.164 ( -6.270 6.636 -3.898) 9.927 3.376 ( 0.079 0.255 5.748) 5.754 5.079 ( -0.223 -9.078 -0.782) 9.114 5.168 ( 2.817 -2.050 -2.516) 4.298 8.283 ( -9.859 -0.876 -9.297) 13.579 ======================= Grid point 204 (65/231) ======================= q-point: ( 0.38 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 18.533 10.800 -6.318) 22.361 1.794 ( 20.702 -5.752 16.491) 27.085 2.532 ( -0.006 6.185 6.562) 9.017 2.642 ( 4.272 -0.030 -0.593) 4.313 3.086 ( -7.974 7.654 -5.540) 12.364 3.404 ( -2.002 -0.803 7.797) 8.090 4.976 ( -0.904 -8.455 -1.959) 8.726 5.213 ( 1.900 0.564 6.342) 6.645 8.035 ( -9.975 -2.299 -11.733) 15.570 ======================= Grid point 205 (66/231) ======================= q-point: ( 0.46 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( 18.461 10.288 -10.073) 23.412 2.154 ( 16.757 -4.139 13.806) 22.103 2.387 ( 2.606 -17.994 -11.131) 21.318 2.895 ( -1.940 17.976 9.437) 20.395 2.986 ( -6.169 7.415 -3.701) 10.331 3.391 ( -4.948 -2.130 8.878) 10.385 4.879 ( -0.926 -5.362 -2.889) 6.161 5.312 ( -1.376 2.710 16.274) 16.555 7.786 ( -6.099 -3.669 -14.388) 16.052 ======================= Grid point 206 (67/231) ======================= q-point: ( 0.54 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.883 ( 17.299 9.429 -12.654) 23.415 2.153 ( 0.408 -17.335 -12.495) 21.373 2.440 ( 11.017 -4.641 8.680) 14.773 2.824 ( -9.013 6.150 -4.894) 11.959 3.152 ( 0.575 12.504 9.334) 15.615 3.315 ( -8.809 -3.555 9.655) 13.545 4.820 ( 0.160 -1.091 -3.312) 3.490 5.403 ( -7.774 4.217 21.643) 23.381 7.615 ( 2.229 -4.251 -14.563) 15.334 ======================= Grid point 207 (68/231) ======================= q-point: (-0.38 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( -1.065 -18.546 -13.977) 23.247 2.150 ( 15.048 8.481 -12.752) 21.471 2.442 ( -11.036 4.689 -8.089) 14.464 2.826 ( 7.013 -4.901 8.663) 12.176 3.147 ( -11.940 -6.261 8.468) 15.921 3.315 ( -2.657 10.152 8.764) 13.672 4.825 ( 1.987 3.179 -3.356) 5.032 5.399 ( -13.640 3.852 17.691) 22.668 7.612 ( 11.500 -3.229 -9.183) 15.067 ======================= Grid point 208 (69/231) ======================= q-point: (-0.31 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( -4.013 -18.486 -13.681) 23.345 2.158 ( -18.211 4.997 -10.736) 21.722 2.387 ( 12.933 9.179 -14.702) 21.625 2.890 ( -13.629 -9.976 12.785) 21.184 2.984 ( 5.572 -6.404 7.966) 11.641 3.391 ( -4.236 7.574 6.196) 10.662 4.894 ( 3.556 6.388 -3.304) 8.023 5.289 ( -12.785 2.116 8.110) 15.287 7.784 ( 15.893 -1.468 -1.388) 16.021 ======================= Grid point 209 (70/231) ======================= q-point: (-0.23 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( -7.335 -17.254 -12.250) 22.395 1.799 ( -22.164 6.390 -14.060) 27.014 2.527 ( -8.619 -2.744 6.050) 10.882 2.635 ( -0.166 -0.607 -4.810) 4.851 3.090 ( 6.437 -6.972 8.575) 12.789 3.405 ( -5.207 4.981 3.991) 8.237 5.003 ( 3.895 8.123 -3.284) 9.588 5.168 ( -6.032 0.354 -0.341) 6.052 8.042 ( 15.429 -0.442 3.669) 15.865 ======================= Grid point 210 (71/231) ======================= q-point: (-0.15 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( -10.640 -13.584 -8.528) 19.247 1.393 ( -24.431 8.312 -15.642) 30.177 2.191 ( -24.340 -12.794 17.628) 32.663 2.771 ( 10.635 7.081 -11.599) 17.256 3.169 ( 4.399 -5.797 7.108) 10.172 3.376 ( -4.882 2.426 1.941) 5.787 5.095 ( 0.244 3.657 -2.809) 4.618 5.133 ( 4.348 4.105 -5.693) 8.257 8.296 ( 12.696 -0.647 4.896) 13.622 ======================= Grid point 211 (72/231) ======================= q-point: (-0.08 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( -12.438 -1.260 1.909) 12.647 0.974 ( -25.596 10.443 -15.054) 31.478 1.779 ( -26.497 -13.784 19.781) 35.824 2.923 ( 8.866 6.303 -8.904) 14.057 3.221 ( 2.568 -3.848 5.382) 7.096 3.323 ( -3.739 -0.256 0.210) 3.754 5.125 ( 4.925 1.503 -4.531) 6.859 5.219 ( 3.333 5.767 -4.915) 8.278 8.486 ( 9.104 -2.212 2.709) 9.752 ======================= Grid point 215 (73/231) ======================= q-point: ( 0.23 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( -0.000 -1.052 16.297) 16.331 0.800 ( -0.000 -3.899 20.955) 21.314 2.182 ( -0.000 28.325 20.531) 34.983 2.738 ( 0.000 -14.887 -8.974) 17.382 3.310 ( -0.000 3.808 -0.327) 3.822 3.322 ( -0.000 2.554 1.749) 3.095 5.059 ( 0.000 -6.260 -6.085) 8.730 5.078 ( 0.000 -9.831 -0.645) 9.852 8.491 ( 0.000 1.877 -8.834) 9.031 ======================= Grid point 216 (74/231) ======================= q-point: ( 0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 3.957 5.543 8.835) 11.156 1.114 ( 18.717 -5.409 19.403) 27.496 2.532 ( 1.082 -17.387 -10.710) 20.449 2.566 ( -0.166 26.616 18.631) 32.490 3.289 ( -4.498 5.116 -1.509) 6.977 3.395 ( 2.137 1.462 3.418) 4.288 4.980 ( 0.424 -10.373 -1.372) 10.472 5.021 ( 6.122 -5.781 -2.911) 8.909 8.383 ( -8.074 1.990 -9.435) 12.577 ======================= Grid point 217 (75/231) ======================= q-point: ( 0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( 12.367 9.071 -0.981) 15.368 1.507 ( 20.921 -5.772 17.650) 27.974 2.311 ( 2.155 -19.495 -12.386) 23.197 2.908 ( -0.926 23.853 16.271) 28.889 3.241 ( -6.430 6.434 -3.290) 9.673 3.456 ( 0.700 0.203 5.578) 5.626 4.882 ( 0.347 -9.590 -1.427) 9.702 5.116 ( 11.100 -3.728 2.964) 12.079 8.154 ( -13.638 1.215 -10.787) 17.430 ======================= Grid point 218 (76/231) ======================= q-point: ( 0.46 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( 15.484 10.079 -8.070) 20.161 1.894 ( 19.958 -6.299 15.594) 26.099 2.080 ( 3.071 -20.606 -13.509) 24.830 3.151 ( -8.984 6.741 -5.096) 12.334 3.187 ( -2.061 19.998 13.413) 24.168 3.487 ( -1.909 -0.890 7.192) 7.494 4.801 ( 0.799 -7.010 -2.263) 7.409 5.340 ( 12.316 -0.123 12.216) 17.347 7.840 ( -15.172 -0.890 -13.430) 20.282 ======================= Grid point 219 (77/231) ======================= q-point: ( 0.54 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( 16.148 9.950 -12.903) 22.940 1.842 ( 3.628 -21.138 -13.871) 25.542 2.237 ( 16.945 -6.123 13.809) 22.701 3.006 ( -11.371 5.662 -6.824) 14.420 3.378 ( -4.077 12.192 10.333) 16.493 3.474 ( -5.008 1.114 8.577) 9.994 4.756 ( 2.024 -3.460 -3.070) 5.049 5.637 ( 6.258 5.581 20.627) 22.266 7.503 ( -9.608 -4.832 -16.590) 19.771 ======================= Grid point 220 (78/231) ======================= q-point: (-0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 2.708 -19.967 -13.969) 24.519 1.892 ( 15.955 9.976 -14.767) 23.919 2.494 ( 9.396 -3.651 9.817) 14.071 2.815 ( -9.786 1.540 -5.808) 11.483 3.336 ( -9.984 -4.584 9.847) 14.753 3.537 ( -4.692 11.409 7.508) 14.442 4.766 ( 3.916 0.080 -3.561) 5.294 5.831 ( -11.528 11.267 20.237) 25.873 7.299 ( 7.752 -9.245 -14.310) 18.718 ======================= Grid point 221 (79/231) ======================= q-point: (-0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( 0.139 -16.983 -11.582) 20.557 2.138 ( 15.055 10.157 -15.244) 23.710 2.444 ( -16.303 7.245 -9.437) 20.182 2.804 ( 10.049 -9.557 10.370) 17.316 3.153 ( -14.322 -7.577 11.608) 19.932 3.583 ( -5.697 7.714 4.601) 10.636 4.834 ( 5.772 2.726 -3.846) 7.453 5.713 ( -24.695 10.340 7.249) 27.737 7.419 ( 22.031 -8.099 -2.427) 23.598 ======================= Grid point 222 (80/231) ======================= q-point: (-0.23 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( -4.143 -10.594 -6.862) 13.285 2.128 ( -20.967 7.930 -12.581) 25.705 2.369 ( 13.868 10.005 -14.962) 22.722 2.886 ( -17.131 -9.831 14.420) 24.455 2.958 ( 7.897 -8.585 10.459) 15.667 3.559 ( -6.253 3.658 1.805) 7.466 4.941 ( 6.733 3.919 -4.377) 8.936 5.420 ( -20.995 6.465 -2.196) 22.078 7.739 ( 22.241 -5.015 4.661) 23.271 ======================= Grid point 223 (81/231) ======================= q-point: (-0.15 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( -9.121 -0.357 0.768) 9.160 1.763 ( -23.161 9.544 -14.143) 28.767 2.565 ( -21.846 -11.423 16.307) 29.558 2.579 ( 12.403 9.380 -12.888) 20.197 3.078 ( 6.585 -6.736 9.443) 13.338 3.481 ( -5.910 0.123 -0.476) 5.930 5.044 ( 5.224 2.862 -6.666) 8.940 5.191 ( -9.522 4.707 -3.537) 11.196 8.059 ( 17.864 -3.812 5.242) 19.003 ======================= Grid point 224 (82/231) ======================= q-point: (-0.08 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( -10.700 12.564 10.164) 19.382 1.386 ( -24.285 11.690 -13.432) 30.113 2.195 ( -24.410 -12.059 18.173) 32.734 2.771 ( 10.604 8.573 -10.480) 17.198 3.168 ( 4.408 -4.760 7.684) 10.056 3.374 ( -4.819 -2.719 -1.829) 5.827 5.050 ( 2.239 2.067 -6.845) 7.493 5.187 ( 2.478 3.617 -2.505) 5.050 8.292 ( 12.589 -4.485 1.917) 13.501 ======================= Grid point 229 (83/231) ======================= q-point: ( 0.31 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( -0.000 1.375 13.600) 13.669 1.005 ( -0.000 -1.550 17.377) 17.446 2.274 ( 0.000 -19.800 -12.357) 23.340 2.928 ( -0.000 25.008 16.936) 30.203 3.375 ( -0.000 3.766 -0.769) 3.844 3.395 ( -0.000 2.128 2.587) 3.350 4.862 ( 0.000 -6.176 -5.680) 8.391 4.895 ( 0.000 -11.062 2.955) 11.450 8.415 ( 0.000 3.244 -9.727) 10.254 ======================= Grid point 230 (84/231) ======================= q-point: ( 0.38 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( 2.248 5.201 6.166) 8.374 1.276 ( 16.074 -3.479 17.316) 23.882 2.005 ( 1.260 -21.653 -13.650) 25.627 3.243 ( -1.067 22.165 14.497) 26.507 3.362 ( -3.994 4.619 -1.262) 6.235 3.462 ( 2.457 0.894 3.178) 4.115 4.779 ( 0.520 -8.119 -2.146) 8.414 4.897 ( 9.716 -7.745 3.289) 12.853 8.306 ( -9.489 3.644 -10.186) 14.390 ======================= Grid point 231 (85/231) ======================= q-point: ( 0.46 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 9.143 8.199 -3.662) 12.815 1.630 ( 18.139 -6.073 16.222) 25.081 1.740 ( 3.208 -21.847 -13.814) 26.047 3.309 ( -6.877 5.036 -2.703) 8.942 3.484 ( -2.049 14.683 10.556) 18.199 3.531 ( 1.012 3.736 5.529) 6.750 4.708 ( 0.906 -6.693 -1.665) 6.957 5.108 ( 19.188 -5.359 8.490) 21.656 8.048 ( -17.521 3.020 -11.247) 21.038 ======================= Grid point 232 (86/231) ======================= q-point: ( 0.54 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( 12.126 7.409 -11.557) 18.316 1.492 ( 4.684 -19.332 -13.107) 23.821 1.985 ( 18.300 -7.109 15.715) 25.147 3.193 ( -10.270 4.656 -4.643) 12.194 3.539 ( -2.350 -1.062 6.304) 6.811 3.669 ( -3.420 13.944 8.009) 16.440 4.668 ( 2.031 -3.995 -2.269) 5.023 5.512 ( 24.503 -1.299 14.840) 28.676 7.659 ( -22.573 0.737 -13.261) 26.191 ======================= Grid point 233 (87/231) ======================= q-point: ( 0.62 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 4.398 -18.173 -11.792) 22.105 1.641 ( 14.861 10.780 -14.773) 23.564 2.293 ( 16.358 -8.356 15.106) 23.783 3.005 ( -13.405 4.199 -6.820) 15.615 3.492 ( -6.533 -3.683 7.872) 10.872 3.756 ( -4.853 9.843 4.931) 12.031 4.673 ( 3.829 -1.189 -2.865) 4.928 6.023 ( 20.125 6.023 19.628) 28.750 7.186 ( -20.082 -5.113 -16.289) 26.358 ======================= Grid point 234 (88/231) ======================= q-point: (-0.31 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 3.438 -11.000 -6.670) 13.316 1.887 ( 15.418 11.420 -16.308) 25.181 2.552 ( 12.703 -7.296 13.756) 20.095 2.757 ( -14.962 3.228 -8.465) 17.491 3.365 ( -10.836 -6.202 9.935) 15.956 3.761 ( -5.971 5.139 1.750) 8.070 4.731 ( 5.790 1.147 -3.295) 6.760 6.301 ( -23.567 15.875 8.581) 29.682 6.920 ( 21.203 -14.846 -6.014) 26.573 ======================= Grid point 235 (89/231) ======================= q-point: (-0.23 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 0.372 -0.400 0.734) 0.915 2.132 ( 15.046 11.308 -15.896) 24.636 2.449 ( -19.320 7.407 -10.846) 23.362 2.778 ( 12.048 -9.252 13.006) 19.998 3.162 ( -14.886 -8.433 12.167) 20.994 3.687 ( -6.563 0.628 -1.149) 6.692 4.830 ( 6.970 2.660 -3.902) 8.419 5.876 ( -31.033 4.557 -7.005) 32.138 7.315 ( 28.546 -5.061 7.778) 30.017 ======================= Grid point 236 (90/231) ======================= q-point: (-0.15 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( -4.107 10.050 7.948) 13.455 2.120 ( -21.020 8.858 -12.123) 25.832 2.370 ( 13.790 10.774 -14.251) 22.568 2.895 ( -18.327 -9.739 14.274) 25.189 2.954 ( 9.190 -7.262 11.483) 16.402 3.556 ( -6.270 -3.013 -3.165) 7.643 4.938 ( 6.225 3.254 -5.597) 8.982 5.423 ( -20.033 -0.656 -6.354) 21.027 7.741 ( 21.967 -2.544 6.413) 23.025 ======================= Grid point 237 (91/231) ======================= q-point: (-0.08 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( -7.391 17.132 12.358) 22.380 1.787 ( -22.096 11.129 -11.039) 27.092 2.532 ( -7.274 -4.099 3.798) 9.173 2.641 ( -1.621 4.189 0.069) 4.492 3.088 ( 6.486 -5.744 9.196) 12.635 3.400 ( -5.142 -5.275 -3.518) 8.164 4.989 ( 2.123 2.892 -8.481) 9.208 5.191 ( -3.729 -2.620 -0.248) 4.564 8.041 ( 15.110 -3.104 1.580) 15.506 ======================= Grid point 243 (92/231) ======================= q-point: ( 0.38 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( -0.000 1.741 11.082) 11.218 1.183 ( -0.000 -1.268 13.192) 13.253 1.694 ( 0.000 -23.056 -14.349) 27.157 3.423 ( 0.000 3.131 -1.753) 3.588 3.459 ( -0.000 1.442 3.449) 3.739 3.538 ( -0.000 18.669 11.762) 22.065 4.697 ( 0.000 -4.490 -3.920) 5.960 4.757 ( -0.000 -10.956 7.354) 13.195 8.359 ( 0.000 4.856 -10.177) 11.277 ======================= Grid point 244 (93/231) ======================= q-point: ( 0.46 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( 0.021 3.972 2.603) 4.749 1.397 ( 1.517 -22.870 -13.402) 26.551 1.423 ( 14.785 -3.980 14.293) 20.946 3.421 ( -3.189 3.532 -1.432) 4.970 3.502 ( 2.484 -0.243 2.621) 3.619 3.754 ( -1.524 15.269 8.902) 17.740 4.634 ( 0.063 -4.895 -1.363) 5.082 4.822 ( 13.130 -8.637 8.443) 17.840 8.253 ( -10.764 5.260 -10.389) 15.858 ======================= Grid point 245 (94/231) ======================= q-point: ( 0.54 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( 3.420 -18.942 -12.265) 22.824 1.265 ( 6.858 5.952 -6.424) 11.123 1.734 ( 17.212 -7.104 15.638) 24.316 3.352 ( -7.663 3.009 -2.160) 8.511 3.560 ( 2.090 -0.539 2.794) 3.531 3.885 ( -3.023 10.807 5.419) 12.462 4.596 ( 1.057 -3.242 -1.328) 3.660 5.130 ( 25.641 -6.917 11.771) 29.049 7.976 ( -20.847 4.901 -10.711) 23.945 ======================= Grid point 246 (95/231) ======================= q-point: ( 0.62 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 5.087 -12.648 -7.024) 15.336 1.430 ( 11.708 9.801 -12.729) 19.879 2.038 ( 17.283 -9.553 15.734) 25.249 3.205 ( -11.399 3.136 -4.234) 12.557 3.574 ( -2.003 -2.291 4.504) 5.436 3.928 ( -4.308 6.005 1.791) 7.605 4.594 ( 2.591 -1.012 -1.816) 3.322 5.646 ( 33.984 -5.011 13.202) 36.801 7.541 ( -29.332 4.151 -10.760) 31.518 ======================= Grid point 247 (96/231) ======================= q-point: (-0.31 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 5.315 -0.822 1.069) 5.483 1.647 ( 14.348 11.306 -15.684) 24.076 2.316 ( 16.295 -10.746 15.162) 24.716 2.995 ( -14.497 4.430 -6.535) 16.507 3.509 ( -6.572 -4.839 6.884) 10.676 3.883 ( -5.389 1.078 -1.650) 5.738 4.639 ( 4.498 1.145 -2.126) 5.106 6.250 ( 36.350 -7.481 9.602) 38.334 6.994 ( -35.153 6.507 -7.998) 36.634 ======================= Grid point 248 (97/231) ======================= q-point: (-0.23 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 3.539 9.939 8.184) 13.353 1.889 ( 15.330 11.685 -16.006) 25.055 2.553 ( 12.966 -10.701 11.761) 20.517 2.751 ( -15.281 6.829 -6.423) 17.927 3.366 ( -10.751 -7.224 9.248) 15.915 3.758 ( -6.024 -3.416 -4.465) 8.240 4.729 ( 5.981 2.859 -2.412) 7.054 6.277 ( -22.216 -13.904 -13.170) 29.331 6.942 ( 19.741 10.905 13.000) 26.031 ======================= Grid point 249 (98/231) ======================= q-point: (-0.15 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( 0.267 16.470 12.260) 20.534 2.140 ( 14.848 10.875 -14.416) 23.378 2.439 ( -16.660 6.772 -10.280) 20.714 2.801 ( 10.408 -6.770 12.327) 17.496 3.158 ( -14.193 -8.397 11.165) 19.915 3.578 ( -5.768 -6.789 -5.956) 10.715 4.841 ( 5.995 3.841 -3.345) 7.867 5.689 ( -23.924 -11.497 -8.695) 27.931 7.434 ( 21.307 5.089 7.518) 23.161 ======================= Grid point 250 (99/231) ======================= q-point: (-0.08 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( -3.986 18.842 12.908) 23.184 2.147 ( -18.293 8.764 -8.384) 21.949 2.390 ( 12.683 10.651 -13.349) 21.272 2.902 ( -13.360 -8.931 13.665) 21.095 2.978 ( 5.586 -5.180 8.426) 11.359 3.387 ( -4.199 -8.071 -5.021) 10.391 4.927 ( 3.242 3.967 -6.167) 8.017 5.250 ( -11.574 -11.488 -0.553) 16.316 7.793 ( 15.350 1.847 1.299) 15.515 ======================= Grid point 257 (100/231) ======================= q-point: ( 0.46 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 0.000 -21.197 -12.773) 24.749 1.274 ( -0.000 -0.169 8.176) 8.177 1.300 ( -0.000 -2.700 9.599) 9.971 3.446 ( 0.000 2.498 -2.518) 3.547 3.506 ( -0.000 -0.793 3.471) 3.560 3.937 ( -0.000 10.955 5.695) 12.347 4.598 ( 0.000 -2.182 -1.576) 2.691 4.679 ( -0.000 -10.342 10.587) 14.800 8.329 ( 0.000 6.264 -10.198) 11.968 ======================= Grid point 258 (101/231) ======================= q-point: ( 0.54 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( 2.227 -14.616 -7.641) 16.642 1.238 ( -1.217 2.139 -0.016) 2.461 1.510 ( 14.151 -6.327 12.469) 19.894 3.453 ( -2.539 2.293 -1.907) 3.917 3.520 ( 2.341 -1.159 2.238) 3.439 4.028 ( -1.733 6.115 2.074) 6.686 4.561 ( -0.553 -2.140 0.023) 2.210 4.792 ( 15.429 -8.652 11.211) 20.943 8.229 ( -11.597 6.595 -9.987) 16.665 ======================= Grid point 259 (102/231) ======================= q-point: (-0.38 -0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 4.525 -1.355 1.573) 4.979 1.290 ( 6.165 6.092 -8.188) 11.924 1.772 ( 16.625 -10.024 14.108) 23.998 3.365 ( -8.151 1.479 -2.174) 8.564 3.573 ( 2.411 -1.084 1.555) 3.067 4.023 ( -3.198 1.135 -1.677) 3.786 4.551 ( 1.006 -0.393 -0.320) 1.127 5.148 ( 28.204 -8.352 12.123) 31.815 7.953 ( -22.245 6.869 -9.290) 25.066 ======================= Grid point 261 (103/231) ======================= q-point: (-0.31 -0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 5.186 10.720 9.313) 15.118 1.436 ( 11.641 9.092 -13.124) 19.759 2.037 ( 17.298 -11.837 14.318) 25.383 3.203 ( -11.463 2.818 -4.441) 12.612 3.574 ( -1.991 -3.495 3.625) 5.415 3.927 ( -4.327 -3.713 -5.170) 7.697 4.585 ( 2.773 1.694 -0.379) 3.271 5.647 ( 33.598 -10.718 9.081) 36.416 7.547 ( -29.200 8.955 -6.964) 31.326 ======================= Grid point 262 (104/231) ======================= q-point: (-0.23 -0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( 4.609 17.083 12.909) 21.903 1.650 ( 14.613 10.547 -14.622) 23.207 2.291 ( 16.467 -11.664 13.002) 24.005 3.000 ( -13.553 5.032 -6.359) 15.793 3.492 ( -6.434 -6.226 6.052) 10.806 3.754 ( -4.904 -7.868 -7.760) 12.090 4.666 ( 4.363 3.511 -0.121) 5.602 6.005 ( 18.567 -20.393 -0.354) 27.582 7.205 ( -19.088 16.574 0.503) 25.285 ======================= Grid point 263 (105/231) ======================= q-point: (-0.15 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( 3.015 19.655 13.833) 24.223 1.900 ( 15.557 10.629 -13.751) 23.326 2.494 ( 9.712 -8.091 6.800) 14.353 2.805 ( -10.158 5.103 -3.632) 11.934 3.338 ( -9.780 -7.828 7.544) 14.623 3.534 ( -4.755 -10.722 -8.277) 14.356 4.780 ( 4.878 4.570 -0.237) 6.688 5.784 ( -12.174 -22.870 -6.278) 26.658 7.325 ( 7.593 15.561 4.943) 18.007 ======================= Grid point 264 (106/231) ======================= q-point: (-0.08 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.886 ( -0.814 19.206 12.586) 22.976 2.154 ( 14.543 8.966 -11.685) 20.699 2.443 ( -11.428 6.756 -7.498) 15.247 2.817 ( 7.441 -6.764 7.471) 12.528 3.152 ( -11.706 -6.048 8.754) 15.819 3.314 ( -2.607 -11.475 -6.517) 13.452 4.887 ( 3.233 4.743 -2.172) 6.137 5.316 ( -14.169 -19.730 -0.445) 24.295 7.629 ( 11.075 9.022 0.557) 14.296 ======================= Grid point 272 (107/231) ======================= q-point: ( 0.54 0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( -0.000 -1.652 1.905) 2.521 1.326 ( -0.000 -3.722 5.030) 6.258 1.342 ( -0.000 -4.712 7.168) 8.578 3.455 ( 0.000 2.139 -2.580) 3.351 3.521 ( -0.000 -2.257 3.104) 3.838 4.078 ( 0.000 1.017 -1.537) 1.843 4.572 ( -0.000 0.001 0.582) 0.582 4.645 ( -0.000 -9.189 11.697) 14.875 8.324 ( 0.000 7.166 -9.621) 11.997 ======================= Grid point 274 (108/231) ======================= q-point: (-0.38 -0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 2.242 11.911 10.828) 16.252 1.243 ( -1.045 -0.375 -1.820) 2.132 1.510 ( 14.036 -9.734 10.269) 19.930 3.455 ( -2.904 0.920 -2.377) 3.864 3.521 ( 2.496 -1.615 1.786) 3.468 4.027 ( -1.716 -4.027 -5.202) 6.798 4.554 ( -1.079 -0.040 2.021) 2.291 4.792 ( 16.048 -7.279 11.191) 20.875 8.235 ( -11.644 7.440 -8.950) 16.463 ======================= Grid point 275 (109/231) ======================= q-point: (-0.31 -0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 3.574 17.292 12.585) 21.683 1.280 ( 6.865 5.055 -6.630) 10.800 1.732 ( 17.131 -12.699 12.115) 24.526 3.351 ( -7.816 0.939 -3.371) 8.564 3.560 ( 1.966 -2.481 1.437) 3.476 3.884 ( -3.002 -8.696 -8.532) 12.546 4.577 ( 1.087 2.129 2.034) 3.139 5.136 ( 25.636 -8.558 10.266) 28.911 7.986 ( -20.939 8.420 -7.534) 23.793 ======================= Grid point 276 (110/231) ======================= q-point: (-0.23 -0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( 11.021 9.921 -7.517) 16.625 1.506 ( 5.746 17.582 10.581) 21.309 1.979 ( 18.349 -12.824 12.100) 25.447 3.190 ( -10.394 2.864 -5.846) 12.264 3.538 ( -2.360 -5.586 3.092) 6.806 3.667 ( -3.401 -12.176 -10.637) 16.522 4.653 ( 2.717 4.054 2.768) 5.611 5.508 ( 23.489 -13.696 5.594) 27.760 7.672 ( -22.416 11.928 -4.507) 25.789 ======================= Grid point 277 (111/231) ======================= q-point: (-0.15 -0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( 15.668 9.210 -12.684) 22.163 1.848 ( 3.910 19.767 14.407) 24.771 2.232 ( 17.206 -11.161 10.448) 23.017 3.002 ( -11.576 4.698 -7.584) 14.614 3.377 ( -4.106 -13.699 -8.074) 16.423 3.471 ( -4.878 -8.548 1.741) 9.995 4.768 ( 3.455 5.084 3.322) 6.987 5.600 ( 4.323 -21.192 -0.345) 21.632 7.520 ( -9.157 16.378 -0.398) 18.769 ======================= Grid point 288 (112/231) ======================= q-point: (-0.38 -0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( -0.000 18.881 15.214) 24.248 1.269 ( 0.000 -7.613 2.648) 8.061 1.313 ( -0.000 -7.771 6.488) 10.124 3.456 ( 0.000 1.426 -2.576) 2.945 3.504 ( -0.000 -3.099 1.998) 3.687 3.935 ( 0.000 -9.010 -8.646) 12.487 4.613 ( -0.000 2.238 2.475) 3.337 4.648 ( -0.000 -6.580 11.396) 13.159 8.341 ( 0.000 7.492 -8.434) 11.281 ======================= Grid point 289 (113/231) ======================= q-point: (-0.31 -0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( 0.246 -3.220 -2.581) 4.134 1.393 ( 3.844 17.506 15.158) 23.474 1.426 ( 12.321 -9.866 10.258) 18.825 3.425 ( -3.659 -0.155 -3.248) 4.894 3.504 ( 2.540 -2.352 1.135) 3.643 3.750 ( -1.475 -13.435 -11.686) 17.867 4.617 ( -0.903 2.003 5.030) 5.489 4.820 ( 14.325 -3.888 9.238) 17.483 8.269 ( -10.919 7.757 -7.499) 15.350 ======================= Grid point 290 (114/231) ======================= q-point: (-0.23 -0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 9.173 0.894 -8.825) 12.760 1.628 ( 18.499 -14.266 10.992) 25.818 1.737 ( 2.838 21.019 16.155) 26.661 3.310 ( -7.029 0.727 -5.480) 8.943 3.486 ( -2.392 -15.349 -11.265) 19.189 3.525 ( 1.251 -5.828 -0.809) 6.016 4.688 ( 1.347 4.138 5.866) 7.303 5.111 ( 18.886 -6.108 7.203) 21.116 8.062 ( -17.775 9.165 -5.915) 20.855 ======================= Grid point 291 (115/231) ======================= q-point: (-0.15 -0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( 15.351 4.239 -12.047) 19.969 1.888 ( 20.044 -12.964 11.018) 26.291 2.079 ( 3.094 19.801 15.009) 25.038 3.149 ( -8.115 0.758 -8.331) 11.655 3.190 ( -3.014 -17.333 -14.125) 22.561 3.483 ( -1.909 -6.539 3.296) 7.568 4.803 ( 2.246 5.008 6.724) 8.679 5.323 ( 10.769 -11.400 2.973) 15.961 7.850 ( -15.259 12.455 -3.317) 19.974 ======================= Grid point 302 (116/231) ======================= q-point: (-0.31 -0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 0.000 -10.842 1.973) 11.020 1.192 ( -0.000 -12.266 5.935) 13.626 1.692 ( -0.000 21.254 16.760) 27.067 3.434 ( 0.000 0.131 -3.073) 3.076 3.459 ( 0.000 -3.591 0.297) 3.604 3.532 ( 0.000 -17.362 -14.304) 22.495 4.710 ( -0.000 -2.220 10.845) 11.070 4.721 ( -0.000 4.664 4.085) 6.200 8.380 ( 0.000 7.452 -6.898) 10.155 ======================= Grid point 303 (117/231) ======================= q-point: (-0.23 -0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( 2.654 -7.517 -2.981) 8.511 1.274 ( 15.700 -15.457 9.339) 23.929 2.002 ( 1.312 20.187 15.720) 25.620 3.238 ( -1.110 -20.826 -16.234) 26.429 3.370 ( -4.009 -0.701 -4.673) 6.196 3.461 ( 2.285 -3.381 0.412) 4.102 4.760 ( 0.126 3.558 8.508) 9.223 4.897 ( 10.357 1.216 6.376) 12.223 8.325 ( -9.755 7.748 -5.923) 13.794 ======================= Grid point 304 (118/231) ======================= q-point: (-0.15 -0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 12.512 -2.200 -9.025) 15.584 1.501 ( 20.755 -14.871 11.538) 28.018 2.309 ( 2.231 18.249 14.177) 23.216 2.905 ( -0.795 -23.140 -17.213) 28.851 3.246 ( -6.546 0.932 -7.171) 9.754 3.453 ( 0.591 -5.426 1.826) 5.756 4.871 ( 1.393 4.267 9.136) 10.179 5.115 ( 10.241 -0.865 3.787) 10.953 8.167 ( -14.036 9.226 -4.252) 17.326 ======================= Grid point 316 (119/231) ======================= q-point: (-0.23 -0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 0.000 -13.208 3.214) 13.593 1.009 ( 0.000 -16.288 7.261) 17.833 2.270 ( -0.000 18.367 14.396) 23.336 2.923 ( 0.000 -24.146 -18.218) 30.248 3.381 ( 0.000 -0.955 -3.658) 3.781 3.396 ( 0.000 -3.123 -1.018) 3.285 4.851 ( -0.000 2.380 10.225) 10.499 4.887 ( -0.000 6.549 4.905) 8.182 8.436 ( 0.000 7.298 -5.373) 9.063 ======================= Grid point 317 (120/231) ======================= q-point: (-0.15 -0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 4.274 -10.278 -2.587) 11.428 1.111 ( 18.539 -16.655 11.708) 27.534 2.530 ( 1.261 16.066 12.620) 20.469 2.561 ( -0.212 -26.331 -19.044) 32.497 3.294 ( -4.427 -0.395 -5.357) 6.960 3.394 ( 1.958 -3.835 -0.106) 4.307 4.952 ( 0.657 3.691 9.436) 10.153 5.036 ( 6.017 6.137 4.417) 9.663 8.400 ( -8.369 7.512 -4.376) 12.067 ======================= Grid point 330 (121/231) ======================= q-point: (-0.15 -0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 0.000 -15.061 6.250) 16.306 0.797 ( -0.000 -18.620 10.523) 21.388 2.176 ( 0.000 -28.573 -20.166) 34.973 2.736 ( -0.000 13.522 10.975) 17.415 3.311 ( 0.000 -1.143 -3.770) 3.940 3.324 ( 0.000 -2.529 -1.787) 3.097 5.050 ( -0.000 5.010 8.754) 10.086 5.078 ( -0.000 6.979 4.477) 8.292 8.507 ( 0.000 6.927 -4.187) 8.094 ======================= Grid point 373 (122/231) ======================= q-point: ( 0.15 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( -0.000 0.000 21.251) 21.251 0.859 ( -0.000 0.000 21.251) 21.251 1.136 ( -0.000 0.000 28.162) 28.162 3.172 ( 0.000 -0.000 -2.886) 2.886 3.172 ( 0.000 -0.000 -2.886) 2.886 3.223 ( 0.000 -0.000 -0.235) 0.235 5.264 ( 0.000 -0.000 -4.847) 4.847 5.264 ( 0.000 -0.000 -4.847) 4.847 8.511 ( 0.000 -0.000 -8.360) 8.360 ======================= Grid point 374 (123/231) ======================= q-point: ( 0.23 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( -9.835 -5.678 20.532) 23.463 1.226 ( 11.268 6.505 20.227) 24.050 1.514 ( 12.695 7.329 24.908) 28.901 3.065 ( -4.102 -2.368 -5.148) 6.995 3.125 ( -2.806 -1.620 -3.164) 4.529 3.305 ( 4.195 2.422 1.330) 5.023 5.183 ( -1.558 -0.900 -4.316) 4.676 5.247 ( -0.592 -0.342 -4.772) 4.820 8.425 ( -3.066 -1.770 -9.698) 10.324 ======================= Grid point 375 (124/231) ======================= q-point: ( 0.31 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 5.864 3.386 10.063) 12.129 1.598 ( 11.416 6.591 18.801) 22.961 1.950 ( 13.297 7.677 21.908) 26.753 2.930 ( -4.628 -2.672 -7.342) 9.081 3.036 ( -2.994 -1.728 -4.844) 5.951 3.395 ( 2.485 1.435 4.192) 5.080 5.169 ( 1.640 0.947 0.450) 1.946 5.177 ( -2.893 -1.670 -4.776) 5.828 8.248 ( -6.700 -3.868 -11.721) 14.044 ======================= Grid point 376 (125/231) ======================= q-point: ( 0.38 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 13.920 8.037 -1.174) 16.116 1.957 ( 10.881 6.282 17.251) 21.342 2.360 ( 12.143 7.011 18.805) 23.456 2.771 ( -4.969 -2.869 -9.377) 10.993 2.931 ( -3.138 -1.812 -7.031) 7.910 3.463 ( 0.283 0.163 6.959) 6.967 5.066 ( -4.385 -2.532 -4.690) 6.902 5.256 ( 3.166 1.828 9.737) 10.401 7.998 ( -8.033 -4.638 -15.061) 17.688 ======================= Grid point 377 (126/231) ======================= q-point: ( 0.46 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 16.570 9.567 -9.056) 21.168 2.276 ( 8.102 4.678 14.491) 17.248 2.604 ( -3.694 -2.133 -9.997) 10.869 2.670 ( 3.625 2.093 9.457) 10.342 2.843 ( 2.330 1.345 -3.578) 4.477 3.492 ( -2.703 -1.561 9.251) 9.763 4.938 ( -4.455 -2.572 -4.302) 6.705 5.415 ( 1.638 0.946 20.601) 20.687 7.728 ( -6.056 -3.497 -19.040) 20.284 ======================= Grid point 378 (127/231) ======================= q-point: ( 0.54 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( 17.148 9.901 -14.046) 24.277 2.310 ( -6.580 -3.799 -7.254) 10.504 2.576 ( -6.234 -3.599 -9.077) 11.585 2.659 ( 8.410 4.855 8.676) 13.022 3.037 ( 7.633 4.407 9.308) 12.818 3.461 ( -6.523 -3.766 11.080) 13.398 4.831 ( -2.852 -1.647 -3.595) 4.875 5.555 ( -4.122 -2.380 26.221) 26.650 7.529 ( 0.480 0.277 -19.869) 19.877 ======================= Grid point 379 (128/231) ======================= q-point: (-0.38 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.873 ( 16.773 9.684 -16.570) 25.489 2.070 ( -9.227 -5.327 -11.658) 15.793 2.347 ( -8.518 -4.918 -12.224) 15.690 2.900 ( 7.225 4.171 10.399) 13.332 3.220 ( 3.597 2.077 7.866) 8.895 3.358 ( -10.049 -5.802 12.886) 17.341 4.778 ( 0.034 0.020 -2.870) 2.871 5.543 ( -10.941 -6.317 19.137) 22.930 7.524 ( 8.950 5.167 -11.824) 15.704 ======================= Grid point 380 (129/231) ======================= q-point: (-0.31 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( -11.044 -6.376 -12.680) 17.984 2.039 ( -8.785 -5.072 -15.717) 18.706 2.121 ( 13.276 7.665 -15.090) 21.511 3.092 ( 4.590 2.650 9.261) 10.670 3.151 ( -14.382 -8.303 13.466) 21.380 3.343 ( 0.476 0.275 7.376) 7.397 4.796 ( 3.118 1.800 -2.574) 4.426 5.370 ( -11.454 -6.613 5.483) 14.317 7.728 ( 12.764 7.369 -0.476) 14.746 ======================= Grid point 381 (130/231) ======================= q-point: (-0.23 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( -12.555 -7.249 -12.503) 19.144 1.672 ( -14.334 -8.276 -15.268) 22.518 2.338 ( 14.494 8.368 -15.025) 22.492 2.890 ( -18.716 -10.806 15.769) 26.753 3.219 ( 2.135 1.232 7.647) 8.035 3.374 ( -1.405 -0.811 5.051) 5.305 4.870 ( 5.267 3.041 -2.923) 6.748 5.175 ( -6.223 -3.593 -4.642) 8.554 8.021 ( 12.081 6.975 6.029) 15.197 ======================= Grid point 382 (131/231) ======================= q-point: (-0.15 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( -13.477 -7.781 -10.896) 18.998 1.239 ( -16.438 -9.490 -14.814) 24.077 2.522 ( -1.405 -0.811 1.770) 2.401 2.582 ( -7.574 -4.373 3.121) 9.286 3.288 ( 0.297 0.171 5.796) 5.806 3.358 ( -2.327 -1.344 3.073) 4.082 4.973 ( 6.144 3.548 -3.704) 8.004 5.061 ( -0.018 -0.010 -9.162) 9.162 8.300 ( 9.466 5.465 7.219) 13.099 ======================= Grid point 387 (132/231) ======================= q-point: ( 0.23 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( -0.000 -8.202 20.137) 21.743 1.088 ( -0.000 -8.843 23.653) 25.252 1.810 ( -0.000 25.779 22.588) 34.275 2.944 ( 0.000 -12.516 -6.254) 13.991 3.221 ( 0.000 4.834 -2.412) 5.402 3.273 ( -0.000 3.550 0.527) 3.588 5.124 ( 0.000 -4.907 -6.137) 7.858 5.199 ( 0.000 -3.006 -3.153) 4.357 8.390 ( 0.000 0.924 -10.896) 10.935 ======================= Grid point 388 (133/231) ======================= q-point: ( 0.31 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( -6.598 -2.940 17.774) 19.186 1.393 ( 19.416 -9.074 20.980) 29.991 2.201 ( 0.950 25.608 20.236) 32.652 2.774 ( 0.760 -15.135 -8.093) 17.179 3.167 ( -7.244 6.190 -3.282) 10.078 3.376 ( 4.611 2.727 2.111) 5.758 5.077 ( 4.713 -4.804 -5.287) 8.559 5.146 ( -0.108 -4.482 -0.369) 4.498 8.272 ( -6.509 0.974 -12.439) 14.073 ======================= Grid point 389 (134/231) ======================= q-point: ( 0.38 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 3.967 3.129 7.333) 8.905 1.764 ( 20.045 -8.104 18.817) 28.663 2.571 ( 0.717 23.322 17.943) 29.434 2.582 ( 1.851 -17.132 -10.204) 20.026 3.074 ( -8.977 7.966 -5.329) 13.132 3.481 ( 3.109 1.282 4.724) 5.799 5.024 ( -0.223 -6.938 -5.017) 8.565 5.213 ( 9.054 -1.681 7.450) 11.844 8.040 ( -11.530 0.459 -15.003) 18.928 ======================= Grid point 390 (135/231) ======================= q-point: ( 0.46 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 10.674 6.873 -4.042) 13.323 2.125 ( 18.445 -6.690 16.789) 25.823 2.371 ( 2.230 -19.231 -11.582) 22.560 2.894 ( -0.401 20.121 14.169) 24.613 2.955 ( -9.824 9.556 -7.224) 15.493 3.556 ( 0.573 -0.488 7.332) 7.371 4.913 ( -1.531 -6.454 -4.394) 7.956 5.457 ( 11.073 -0.391 18.034) 21.166 7.729 ( -12.823 -0.071 -19.160) 23.055 ======================= Grid point 391 (136/231) ======================= q-point: ( 0.54 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 14.225 8.858 -12.130) 20.687 2.140 ( 1.933 -19.874 -12.635) 23.630 2.442 ( 14.029 -5.922 13.807) 20.555 2.802 ( -10.733 9.907 -9.349) 17.342 3.158 ( -0.289 16.077 11.748) 19.914 3.579 ( -3.027 -2.661 9.611) 10.422 4.810 ( -1.122 -4.452 -4.023) 6.105 5.749 ( 4.383 0.374 27.079) 27.434 7.414 ( -6.782 -0.459 -23.101) 24.080 ======================= Grid point 392 (137/231) ======================= q-point: ( 0.62 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 15.725 9.452 -16.493) 24.670 1.895 ( 1.244 -19.700 -13.265) 23.783 2.494 ( -11.624 5.002 -6.195) 14.090 2.814 ( 9.585 -1.338 6.909) 11.891 3.338 ( -1.976 11.551 9.264) 14.938 3.532 ( -7.067 -4.594 11.432) 14.203 4.751 ( 0.520 -1.364 -3.701) 3.979 5.861 ( -13.198 0.533 21.526) 25.256 7.289 ( 10.030 -0.367 -15.996) 18.884 ======================= Grid point 393 (138/231) ======================= q-point: (-0.31 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( -0.264 -18.493 -13.066) 22.645 1.838 ( 15.479 9.807 -17.535) 25.362 2.239 ( -17.871 6.887 -12.192) 22.703 3.011 ( 10.000 -4.980 9.858) 14.899 3.374 ( -10.331 -4.816 12.914) 17.225 3.472 ( -4.701 5.593 7.102) 10.189 4.756 ( 2.667 2.027 -3.695) 4.987 5.640 ( -22.101 0.748 3.390) 22.372 7.498 ( 19.799 -0.236 0.516) 19.807 ======================= Grid point 394 (139/231) ======================= q-point: (-0.23 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( -4.120 -16.400 -10.696) 20.008 1.899 ( -20.754 6.808 -14.178) 26.041 2.075 ( 15.446 9.977 -16.758) 24.879 3.159 ( 6.678 -6.034 9.145) 12.831 3.178 ( -15.469 -9.615 15.606) 23.985 3.490 ( -4.759 4.988 3.549) 7.754 4.820 ( 4.331 4.776 -4.278) 7.738 5.303 ( -17.543 1.673 -7.156) 19.020 7.847 ( 19.012 -0.736 8.191) 20.714 ======================= Grid point 395 (140/231) ======================= q-point: (-0.15 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( -8.190 -11.282 -6.140) 15.233 1.511 ( -23.196 6.682 -14.098) 27.954 2.307 ( 14.703 9.825 -15.089) 23.246 2.900 ( -19.649 -11.896 17.591) 28.932 3.250 ( 4.159 -5.469 7.303) 10.027 3.458 ( -5.126 2.292 1.253) 5.753 4.916 ( 5.076 5.712 -6.000) 9.716 5.058 ( -8.338 3.440 -9.208) 12.890 8.171 ( 15.223 -1.816 8.515) 17.537 ======================= Grid point 401 (141/231) ======================= q-point: ( 0.31 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( -0.000 -5.105 18.162) 18.866 1.236 ( -0.000 -7.850 22.409) 23.744 2.531 ( 0.000 -0.333 -0.646) 0.726 2.587 ( -0.000 8.253 9.077) 12.268 3.281 ( 0.000 5.079 -2.656) 5.732 3.356 ( -0.000 3.729 1.550) 4.039 4.938 ( 0.000 -6.051 -5.935) 8.476 5.098 ( 0.000 -6.811 2.588) 7.286 8.266 ( 0.000 3.228 -13.571) 13.949 ======================= Grid point 402 (142/231) ======================= q-point: ( 0.38 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( -5.918 -1.724 14.028) 15.322 1.507 ( 17.616 -7.638 20.058) 27.767 2.312 ( 1.063 -20.125 -11.495) 23.201 2.909 ( -0.580 24.076 15.930) 28.875 3.242 ( -6.593 6.438 -3.445) 9.838 3.455 ( 4.607 2.292 2.439) 5.694 4.887 ( 3.795 -6.749 -5.504) 9.500 5.095 ( 5.569 -6.752 8.062) 11.900 8.138 ( -8.627 4.151 -15.093) 17.873 ======================= Grid point 403 (143/231) ======================= q-point: ( 0.46 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( 1.328 2.580 3.472) 4.525 1.865 ( 19.216 -7.110 18.297) 27.470 2.062 ( 2.076 -21.844 -12.776) 25.391 3.154 ( -9.175 8.117 -5.601) 13.471 3.199 ( -1.570 21.274 13.152) 25.060 3.559 ( 3.685 0.360 4.542) 5.860 4.823 ( 0.826 -7.344 -4.282) 8.542 5.300 ( 16.649 -5.229 15.200) 23.142 7.872 ( -15.791 4.438 -17.457) 23.954 ======================= Grid point 404 (144/231) ======================= q-point: ( 0.54 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 7.816 6.376 -7.182) 12.383 1.810 ( 3.002 -22.388 -13.401) 26.264 2.218 ( 18.035 -6.701 16.670) 25.457 3.020 ( -11.811 8.940 -8.165) 16.914 3.422 ( -2.794 17.425 10.219) 20.393 3.629 ( 0.948 -1.698 6.827) 7.099 4.741 ( 0.280 -5.753 -3.690) 6.840 5.694 ( 20.499 -3.737 22.888) 30.953 7.497 ( -19.163 3.721 -20.979) 28.656 ======================= Grid point 405 (145/231) ======================= q-point: ( 0.62 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( 12.135 8.356 -14.217) 20.474 1.575 ( 3.686 -20.457 -12.915) 24.471 2.522 ( 12.877 -5.588 14.257) 20.007 2.840 ( -11.856 7.466 -9.415) 16.881 3.563 ( -4.179 11.789 7.814) 14.748 3.642 ( -2.836 -2.650 8.423) 9.274 4.688 ( 1.442 -2.942 -3.680) 4.927 6.113 ( 8.744 0.750 26.250) 27.678 7.107 ( -9.463 -0.176 -22.754) 24.644 ======================= Grid point 406 (146/231) ======================= q-point: (-0.31 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 3.032 -16.625 -10.985) 20.155 1.571 ( 14.571 9.815 -16.931) 24.399 2.523 ( -16.315 7.704 -8.313) 19.865 2.841 ( 11.512 -6.985 10.022) 16.785 3.558 ( -7.717 -5.340 11.640) 14.951 3.648 ( -4.782 7.661 3.734) 9.772 4.689 ( 3.430 0.203 -4.078) 5.333 6.106 ( -26.397 8.284 2.249) 27.758 7.111 ( 23.377 -7.185 0.259) 24.457 ======================= Grid point 407 (147/231) ======================= q-point: (-0.23 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 0.091 -10.641 -5.817) 12.127 1.806 ( 15.870 11.560 -17.537) 26.325 2.222 ( -20.674 8.236 -12.362) 25.457 3.024 ( 10.062 -7.918 11.207) 17.016 3.415 ( -12.034 -8.781 13.931) 20.396 3.635 ( -5.685 4.425 0.663) 7.234 4.745 ( 5.178 2.755 -5.055) 7.743 5.676 ( -28.776 8.467 -10.366) 31.736 7.511 ( 25.828 -7.098 11.047) 28.974 ======================= Grid point 408 (148/231) ======================= q-point: (-0.15 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( -4.288 -0.694 1.451) 4.579 1.866 ( -22.630 8.814 -13.111) 27.599 2.058 ( 15.683 11.618 -16.270) 25.410 3.156 ( 5.018 -7.296 9.833) 13.232 3.197 ( -14.261 -10.515 15.488) 23.533 3.561 ( -5.842 0.674 -1.475) 6.063 4.825 ( 5.396 3.773 -7.144) 9.715 5.285 ( -19.629 8.269 -9.560) 23.347 7.896 ( 20.931 -6.933 9.780) 24.121 ======================= Grid point 415 (149/231) ======================= q-point: ( 0.38 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( -0.000 -2.908 15.811) 16.076 1.373 ( -0.000 -7.038 18.983) 20.246 2.028 ( 0.000 -22.182 -12.481) 25.452 3.228 ( -0.000 22.270 13.381) 25.981 3.332 ( 0.000 4.710 -3.653) 5.960 3.446 ( -0.000 3.204 2.144) 3.855 4.762 ( 0.000 -5.345 -4.248) 6.827 5.030 ( -0.000 -9.804 10.839) 14.615 8.159 ( 0.000 6.210 -16.043) 17.203 ======================= Grid point 416 (150/231) ======================= q-point: ( 0.46 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( -7.557 -1.550 10.034) 12.657 1.627 ( 16.954 -6.671 17.327) 25.143 1.742 ( 1.163 -23.125 -12.403) 26.267 3.307 ( -5.086 6.072 -4.478) 9.099 3.487 ( -0.279 16.497 9.246) 18.913 3.525 ( 2.858 4.015 3.768) 6.204 4.711 ( 1.784 -5.373 -3.476) 6.643 5.099 ( 10.587 -10.130 16.103) 21.772 8.033 ( -10.049 7.508 -17.316) 21.382 ======================= Grid point 417 (151/231) ======================= q-point: ( 0.54 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( -1.139 2.042 -0.132) 2.342 1.468 ( 2.509 -22.651 -12.684) 26.081 1.972 ( 18.385 -6.897 17.275) 26.153 3.221 ( -9.170 7.421 -6.340) 13.392 3.606 ( 3.961 -0.781 4.111) 5.762 3.683 ( -2.678 15.163 7.221) 17.007 4.660 ( 0.625 -4.967 -2.762) 5.717 5.403 ( 22.782 -9.481 20.697) 32.207 7.750 ( -19.217 8.086 -18.734) 28.029 ======================= Grid point 418 (152/231) ======================= q-point: ( 0.62 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 5.362 -0.125 -9.839) 11.206 1.260 ( 4.521 -12.793 -9.963) 16.833 2.305 ( 17.392 -7.718 16.245) 25.019 3.065 ( -12.940 7.465 -8.312) 17.096 3.666 ( 1.168 -3.056 6.205) 7.015 3.787 ( -3.976 10.949 3.812) 12.257 4.616 ( 1.121 -3.039 -2.686) 4.208 5.893 ( 29.199 -7.980 23.018) 38.027 7.328 ( -26.042 7.480 -20.042) 33.702 ======================= Grid point 419 (153/231) ======================= q-point: (-0.31 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 4.609 -11.473 -5.924) 13.710 1.345 ( 11.398 9.545 -14.467) 20.745 2.594 ( 14.590 -7.846 14.838) 22.239 2.838 ( -15.524 6.332 -9.870) 19.455 3.662 ( -3.107 -5.347 8.692) 10.667 3.808 ( -4.959 6.285 0.330) 8.012 4.612 ( 2.775 -0.405 -3.077) 4.163 6.445 ( 21.658 -0.553 21.806) 30.739 6.820 ( -21.595 0.734 -19.869) 29.354 ======================= Grid point 420 (154/231) ======================= q-point: (-0.23 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 3.341 -1.016 1.548) 3.819 1.556 ( 14.637 12.024 -16.703) 25.255 2.543 ( -19.187 7.812 -11.126) 23.515 2.837 ( 12.987 -9.367 13.001) 20.627 3.580 ( -7.647 -7.742 11.125) 15.562 3.751 ( -5.668 1.625 -2.652) 6.465 4.657 ( 4.490 2.157 -3.826) 6.281 6.198 ( -34.068 9.632 -14.699) 38.334 7.051 ( 31.207 -9.587 14.993) 35.925 ======================= Grid point 421 (155/231) ======================= q-point: (-0.15 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 0.228 9.158 8.296) 12.359 1.809 ( 15.840 12.828 -16.485) 26.215 2.217 ( -20.903 8.581 -12.077) 25.620 3.021 ( 10.012 -8.054 10.968) 16.894 3.419 ( -11.924 -9.998 13.077) 20.326 3.630 ( -5.755 -2.331 -4.201) 7.497 4.735 ( 4.925 3.937 -5.156) 8.145 5.677 ( -27.740 6.047 -10.808) 30.379 7.517 ( 25.343 -7.369 10.487) 28.400 ======================= Grid point 429 (156/231) ======================= q-point: ( 0.46 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( -0.000 -2.716 13.089) 13.368 1.400 ( 0.000 -19.272 -7.422) 20.652 1.493 ( -0.000 -11.348 9.710) 14.935 3.359 ( 0.000 4.234 -4.788) 6.392 3.517 ( -0.000 2.028 1.838) 2.737 3.731 ( -0.000 15.809 7.675) 17.573 4.639 ( 0.000 -3.441 -1.768) 3.868 5.013 ( -0.000 -13.253 18.635) 22.867 8.080 ( 0.000 9.518 -18.029) 20.387 ======================= Grid point 430 (157/231) ======================= q-point: ( 0.54 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 0.657 -19.781 -9.991) 22.171 1.268 ( -8.476 -3.710 5.947) 10.999 1.729 ( 17.231 -7.125 15.696) 24.373 3.347 ( -3.284 5.569 -5.847) 8.717 3.559 ( 2.599 -0.103 2.299) 3.471 3.884 ( -1.752 11.566 4.279) 12.456 4.604 ( -0.057 -3.017 -1.000) 3.179 5.127 ( 13.940 -13.977 21.626) 29.281 7.966 ( -11.000 10.822 -18.583) 24.154 ======================= Grid point 431 (158/231) ======================= q-point: ( 0.62 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( 3.464 -13.690 -5.681) 15.222 1.180 ( -2.403 1.526 -1.798) 3.367 2.046 ( 18.134 -8.809 15.640) 25.515 3.260 ( -9.187 6.246 -7.255) 13.268 3.627 ( 4.100 -2.002 3.527) 5.767 3.944 ( -3.269 6.831 0.609) 7.598 4.570 ( -0.062 -2.110 -0.825) 2.266 5.474 ( 26.351 -13.621 22.261) 37.087 7.687 ( -21.294 11.500 -18.403) 30.403 ======================= Grid point 432 (159/231) ======================= q-point: ( 0.69 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 4.976 -1.805 2.205) 5.735 1.206 ( 5.371 6.878 -9.283) 12.741 2.343 ( 17.284 -10.389 14.820) 25.027 3.079 ( -13.651 6.063 -8.616) 17.244 3.678 ( 1.380 -3.855 5.503) 6.859 3.915 ( -4.408 1.994 -2.989) 5.687 4.562 ( 1.248 0.001 -1.001) 1.600 5.974 ( 33.132 -13.755 19.391) 40.779 7.268 ( -29.471 12.373 -16.723) 36.074 ======================= Grid point 433 (160/231) ======================= q-point: (-0.23 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( 4.802 9.237 8.672) 13.549 1.351 ( 11.311 10.834 -13.431) 20.633 2.596 ( 14.881 -11.479 12.700) 22.682 2.834 ( -15.967 7.075 -9.488) 19.875 3.662 ( -3.054 -6.410 8.029) 10.718 3.805 ( -5.024 -2.524 -5.972) 8.203 4.601 ( 2.925 2.579 -1.249) 4.095 6.417 ( 17.732 -20.042 5.854) 27.393 6.853 ( -17.890 18.268 -5.093) 26.071 ======================= Grid point 434 (161/231) ======================= q-point: (-0.15 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( 3.414 15.684 11.721) 19.875 1.580 ( 14.314 12.935 -14.276) 24.000 2.522 ( -16.833 5.313 -10.140) 20.357 2.836 ( 11.697 -7.423 10.036) 17.107 3.560 ( -7.563 -9.213 8.576) 14.684 3.643 ( -4.892 -6.013 -5.588) 9.556 4.681 ( 3.741 4.714 -1.854) 6.297 6.072 ( -25.010 -7.183 -7.121) 26.978 7.144 ( 21.870 3.358 6.867) 23.167 ======================= Grid point 443 (162/231) ======================= q-point: ( 0.54 0.54 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( 0.000 -15.373 -5.817) 16.437 1.457 ( -0.000 -4.827 10.136) 11.227 1.522 ( -0.000 -7.529 12.599) 14.678 3.370 ( 0.000 4.192 -5.192) 6.673 3.559 ( -0.000 0.410 1.095) 1.169 4.002 ( -0.000 6.865 0.857) 6.919 4.587 ( 0.000 -1.333 0.471) 1.414 5.011 ( -0.000 -16.654 22.886) 28.304 8.043 ( 0.000 12.485 -18.675) 22.464 ======================= Grid point 444 (163/231) ======================= q-point: ( 0.62 0.54 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 2.207 -2.788 3.323) 4.867 1.288 ( -10.107 -3.411 5.012) 11.786 1.768 ( 17.526 -9.391 13.447) 24.004 3.363 ( -2.698 4.998 -6.573) 8.687 3.574 ( 1.978 -1.280 1.987) 3.082 4.020 ( -1.877 1.876 -2.826) 3.877 4.571 ( -1.362 -0.798 1.225) 1.999 5.135 ( 15.695 -16.680 22.716) 32.258 7.950 ( -11.401 13.372 -18.063) 25.201 ======================= Grid point 445 (164/231) ======================= q-point: (-0.31 -0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 3.532 9.496 10.716) 14.747 1.185 ( -2.267 1.681 -1.877) 3.390 2.047 ( 18.113 -11.780 13.696) 25.582 3.261 ( -9.356 4.784 -8.095) 13.264 3.629 ( 3.992 -2.649 3.320) 5.829 3.943 ( -3.260 -2.958 -6.362) 7.737 4.561 ( -0.463 0.734 1.562) 1.787 5.474 ( 26.689 -16.391 20.059) 37.193 7.696 ( -21.387 14.056 -16.426) 30.410 ======================= Grid point 446 (165/231) ======================= q-point: (-0.23 -0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 5.233 9.899 -0.868) 11.231 1.270 ( 4.864 13.317 6.508) 15.600 2.306 ( 17.355 -12.920 12.873) 25.176 3.064 ( -13.141 5.234 -9.594) 17.091 3.667 ( 1.089 -4.968 5.159) 7.245 3.783 ( -3.981 -7.252 -9.123) 12.316 4.597 ( 1.207 3.315 1.896) 4.005 5.889 ( 28.350 -19.239 14.909) 37.365 7.345 ( -25.642 16.655 -13.281) 33.336 ======================= Grid point 457 (166/231) ======================= q-point: (-0.38 -0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( -0.000 10.248 12.204) 15.936 1.453 ( -0.000 -8.189 7.768) 11.287 1.530 ( -0.000 -8.808 11.620) 14.581 3.380 ( 0.000 4.025 -5.017) 6.432 3.560 ( 0.000 -1.159 0.084) 1.162 3.999 ( 0.000 -3.251 -6.347) 7.131 4.599 ( -0.000 0.756 2.088) 2.220 4.989 ( -0.000 -17.659 22.446) 28.560 8.055 ( 0.000 14.123 -17.226) 22.276 ======================= Grid point 458 (167/231) ======================= q-point: (-0.31 -0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 0.597 15.642 15.217) 21.831 1.274 ( -8.034 -3.815 5.343) 10.375 1.733 ( 17.046 -12.355 12.209) 24.336 3.358 ( -3.932 3.698 -6.789) 8.673 3.563 ( 2.761 -2.165 1.198) 3.708 3.879 ( -1.696 -8.000 -9.645) 12.645 4.608 ( -1.645 1.694 3.365) 4.111 5.106 ( 15.633 -16.183 19.662) 29.880 7.987 ( -11.205 14.306 -15.641) 23.976 ======================= Grid point 459 (168/231) ======================= q-point: (-0.23 -0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( -0.984 -0.206 -1.743) 2.012 1.465 ( 2.729 19.507 16.748) 25.855 1.975 ( 18.207 -14.215 12.556) 26.291 3.226 ( -9.491 3.397 -8.871) 13.428 3.611 ( 3.707 -3.781 2.470) 5.842 3.678 ( -2.567 -11.947 -12.003) 17.129 4.645 ( -0.086 4.005 4.659) 6.144 5.398 ( 23.436 -16.416 15.365) 32.478 7.772 ( -19.578 15.041 -13.427) 28.104 ======================= Grid point 471 (169/231) ======================= q-point: (-0.31 -0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( -0.000 -11.412 7.027) 13.402 1.389 ( -0.000 14.535 16.379) 21.898 1.510 ( -0.000 -6.203 13.249) 14.629 3.380 ( 0.000 2.893 -5.107) 5.870 3.519 ( 0.000 -2.397 -1.088) 2.633 3.723 ( 0.000 -12.645 -12.587) 17.842 4.671 ( -0.000 3.181 3.273) 4.564 4.959 ( -0.000 -14.195 18.739) 23.509 8.111 ( 0.000 13.964 -14.123) 19.861 ======================= Grid point 472 (170/231) ======================= q-point: (-0.23 -0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( -7.242 -8.803 4.760) 12.353 1.631 ( 16.434 -13.379 12.580) 24.644 1.738 ( 1.486 18.610 17.317) 25.464 3.319 ( -5.736 1.887 -7.023) 9.262 3.485 ( -1.105 -15.986 -14.705) 21.749 3.525 ( 3.884 -3.312 -0.222) 5.109 4.725 ( -0.262 4.742 5.363) 7.164 5.065 ( 12.871 -11.881 14.485) 22.730 8.065 ( -10.479 13.672 -12.187) 21.101 ======================= Grid point 485 (171/231) ======================= q-point: (-0.23 -0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( -0.000 -13.882 8.221) 16.133 1.385 ( -0.000 -15.897 12.973) 20.518 2.022 ( -0.000 19.285 16.631) 25.465 3.220 ( 0.000 -20.121 -16.825) 26.228 3.349 ( 0.000 1.288 -5.548) 5.696 3.447 ( 0.000 -3.010 -2.163) 3.706 4.801 ( -0.000 5.621 3.940) 6.864 4.973 ( -0.000 -7.140 14.006) 15.721 8.197 ( 0.000 12.636 -10.517) 16.440 ======================= Grid point 556 (172/231) ======================= q-point: ( 0.23 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( -0.000 0.000 20.145) 20.145 1.267 ( -0.000 0.000 20.145) 20.145 1.674 ( -0.000 0.000 26.266) 26.266 3.100 ( 0.000 -0.000 -4.515) 4.515 3.100 ( 0.000 -0.000 -4.515) 4.515 3.218 ( 0.000 -0.000 -0.240) 0.240 5.155 ( 0.000 -0.000 -6.091) 6.091 5.155 ( 0.000 -0.000 -6.091) 6.091 8.318 ( 0.000 -0.000 -10.967) 10.967 ======================= Grid point 557 (173/231) ======================= q-point: ( 0.31 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( -12.897 -7.446 20.501) 25.339 1.613 ( 10.408 6.009 18.991) 22.474 1.988 ( 10.218 5.899 22.951) 25.806 2.949 ( -5.627 -3.249 -6.564) 9.236 3.053 ( -3.623 -2.092 -4.188) 5.920 3.321 ( 6.625 3.825 0.330) 7.657 5.103 ( 1.887 1.089 -3.571) 4.184 5.138 ( -0.184 -0.106 -6.087) 6.090 8.207 ( -3.902 -2.253 -12.164) 12.972 ======================= Grid point 558 (174/231) ======================= q-point: ( 0.38 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( -5.783 -3.339 14.816) 16.251 1.956 ( 10.404 6.007 17.421) 21.162 2.361 ( 11.227 6.482 19.485) 23.403 2.774 ( -6.130 -3.539 -8.473) 11.041 2.931 ( -4.680 -2.702 -5.825) 7.946 3.463 ( 5.537 3.197 2.554) 6.885 5.069 ( -2.442 -1.410 -6.042) 6.667 5.220 ( 8.744 5.048 4.572) 11.083 7.982 ( -8.688 -5.016 -14.769) 17.855 ======================= Grid point 559 (175/231) ======================= q-point: ( 0.46 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 1.964 1.134 3.469) 4.145 2.284 ( 9.894 5.713 15.838) 19.529 2.577 ( -6.404 -3.697 -10.299) 12.679 2.713 ( 10.306 5.950 16.614) 20.436 2.773 ( -5.509 -3.181 -8.764) 10.829 3.586 ( 3.292 1.901 5.298) 6.521 4.961 ( -3.733 -2.155 -5.734) 7.173 5.522 ( 12.277 7.088 16.540) 21.784 7.651 ( -11.299 -6.524 -19.558) 23.510 ======================= Grid point 560 (176/231) ======================= q-point: ( 0.54 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 8.719 5.034 -7.742) 12.701 2.354 ( -7.515 -4.339 -9.815) 13.101 2.577 ( -6.587 -3.803 -11.163) 13.508 2.596 ( 9.715 5.609 12.251) 16.611 3.014 ( 8.384 4.841 13.147) 16.327 3.665 ( -0.157 -0.090 8.003) 8.005 4.845 ( -3.555 -2.053 -5.029) 6.491 5.910 ( 7.926 4.576 28.665) 30.090 7.277 ( -7.895 -4.558 -26.382) 27.913 ======================= Grid point 561 (177/231) ======================= q-point: ( 0.62 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( 13.451 7.766 -15.015) 21.603 2.112 ( -8.550 -4.936 -11.261) 14.976 2.345 ( -7.543 -4.355 -13.466) 16.037 2.869 ( 8.444 4.875 11.064) 14.748 3.241 ( 5.542 3.200 10.417) 12.225 3.677 ( -4.451 -2.570 10.415) 11.615 4.754 ( -1.902 -1.098 -4.087) 4.640 6.074 ( -12.194 -7.040 21.977) 26.100 7.116 ( 10.465 6.042 -18.191) 21.839 ======================= Grid point 562 (178/231) ======================= q-point: (-0.31 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 15.940 9.203 -18.118) 25.828 1.840 ( -9.898 -5.715 -11.426) 16.162 2.076 ( -8.951 -5.168 -14.722) 17.988 3.095 ( 6.299 3.637 9.251) 11.768 3.387 ( 2.329 1.344 8.110) 8.545 3.609 ( -8.884 -5.129 12.372) 16.072 4.716 ( 0.664 0.384 -3.362) 3.448 5.742 ( -20.244 -11.688 -2.561) 23.515 7.421 ( 17.947 10.361 4.481) 21.202 ======================= Grid point 563 (179/231) ======================= q-point: (-0.23 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( -11.219 -6.477 -10.580) 16.726 1.713 ( 1.045 0.603 -16.698) 16.741 1.809 ( 4.546 2.625 -16.254) 17.081 3.257 ( 3.620 2.090 7.400) 8.499 3.428 ( -7.761 -4.481 11.949) 14.936 3.479 ( -6.187 -3.572 7.900) 10.651 4.737 ( 3.177 1.834 -3.295) 4.931 5.295 ( -15.157 -8.751 -12.643) 21.591 7.841 ( 15.235 8.796 11.413) 20.970 ======================= Grid point 570 (180/231) ======================= q-point: ( 0.31 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( -0.000 -9.048 19.190) 21.216 1.535 ( -0.000 -6.842 21.529) 22.590 2.233 ( -0.000 21.228 19.926) 29.115 2.812 ( 0.000 -15.011 -6.960) 16.546 3.153 ( 0.000 6.195 -4.533) 7.677 3.279 ( -0.000 4.781 0.015) 4.781 5.002 ( 0.000 -4.862 -5.974) 7.702 5.135 ( 0.000 2.404 -3.169) 3.978 8.154 ( 0.000 -0.593 -12.636) 12.650 ======================= Grid point 571 (181/231) ======================= q-point: ( 0.38 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( -11.332 -6.614 17.974) 22.253 1.793 ( 16.707 -8.046 19.371) 26.815 2.533 ( 1.747 7.377 4.879) 9.016 2.644 ( -0.487 -2.937 3.355) 4.486 3.086 ( -9.005 7.101 -4.943) 12.488 3.403 ( 6.840 4.200 0.442) 8.039 4.967 ( 4.581 -5.753 -5.582) 9.233 5.170 ( 4.030 3.367 2.746) 5.926 8.003 ( -7.420 -0.759 -14.380) 16.199 ======================= Grid point 572 (182/231) ======================= q-point: ( 0.46 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( -7.287 -3.613 10.640) 13.393 2.122 ( 17.647 -7.106 17.208) 25.652 2.372 ( 1.582 -19.548 -11.109) 22.540 2.894 ( -0.243 20.247 13.482) 24.326 2.955 ( -11.186 8.632 -5.598) 15.198 3.554 ( 6.366 2.787 2.485) 7.380 4.914 ( 0.359 -5.777 -5.732) 8.146 5.423 ( 16.151 3.705 12.981) 21.049 7.713 ( -14.387 -1.045 -17.570) 22.733 ======================= Grid point 573 (183/231) ======================= q-point: ( 0.54 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( -0.709 0.569 -0.263) 0.946 2.134 ( 2.089 -21.140 -12.334) 24.564 2.446 ( 16.441 -5.802 15.539) 23.355 2.776 ( -13.981 10.247 -9.955) 19.989 3.164 ( -0.133 17.230 12.064) 21.034 3.681 ( 3.943 0.768 5.151) 6.533 4.817 ( -1.278 -5.034 -5.060) 7.251 5.881 ( 20.724 2.354 23.584) 31.484 7.303 ( -18.320 -0.514 -23.171) 29.542 ======================= Grid point 574 (184/231) ======================= q-point: ( 0.62 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( 6.793 5.139 -10.271) 13.343 1.888 ( 2.266 -21.503 -12.754) 25.103 2.549 ( -15.651 9.119 -9.632) 20.516 2.754 ( 13.921 -2.708 11.116) 18.019 3.366 ( -1.050 13.303 9.099) 16.151 3.753 ( 0.070 -1.783 7.784) 7.986 4.727 ( -0.801 -3.545 -4.265) 5.603 6.322 ( 2.153 -2.928 28.860) 29.088 6.904 ( -2.326 3.739 -26.858) 27.216 ======================= Grid point 575 (185/231) ======================= q-point: (-0.31 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 12.562 8.356 -16.200) 22.137 1.643 ( 1.588 -19.961 -12.070) 23.381 2.290 ( -18.080 9.645 -12.460) 23.982 3.007 ( 11.553 -3.119 10.680) 16.040 3.495 ( -2.190 9.088 6.213) 11.224 3.748 ( -4.495 -4.489 10.187) 12.005 4.677 ( 0.894 -1.423 -3.715) 4.078 6.033 ( -28.108 -2.782 -8.824) 29.591 7.180 ( 25.021 3.126 9.407) 26.913 ======================= Grid point 576 (186/231) ======================= q-point: (-0.23 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( 2.502 -12.671 -11.127) 17.048 1.494 ( 12.686 6.514 -16.544) 21.842 1.985 ( -19.779 8.313 -13.181) 25.180 3.200 ( 8.077 -3.479 9.049) 12.619 3.545 ( -3.545 4.914 3.416) 6.955 3.659 ( -9.118 -6.868 12.208) 16.714 4.681 ( 2.892 0.804 -3.891) 4.914 5.490 ( -25.531 0.868 -16.613) 30.473 7.667 ( 22.114 0.213 14.868) 26.648 ======================= Grid point 584 (187/231) ======================= q-point: ( 0.38 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( -0.000 -6.821 17.665) 18.937 1.660 ( -0.000 -9.044 20.267) 22.193 2.344 ( 0.000 -19.487 -10.774) 22.267 2.902 ( -0.000 21.920 15.087) 26.610 3.203 ( 0.000 6.002 -5.406) 8.077 3.374 ( -0.000 5.129 -0.028) 5.129 4.835 ( 0.000 -5.418 -4.303) 6.919 5.181 ( -0.000 0.934 5.885) 5.959 7.973 ( 0.000 1.295 -15.694) 15.747 ======================= Grid point 585 (188/231) ======================= q-point: ( 0.46 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( -12.256 -6.128 14.593) 20.018 1.887 ( 16.467 -8.351 18.105) 25.859 2.083 ( 0.786 -21.798 -11.590) 24.700 3.148 ( -7.914 7.230 -6.225) 12.396 3.188 ( -0.681 20.887 12.236) 24.217 3.482 ( 6.405 3.789 0.134) 7.443 4.791 ( 2.773 -5.780 -3.974) 7.543 5.312 ( 9.411 -0.005 13.562) 16.507 7.806 ( -9.401 2.639 -17.997) 20.475 ======================= Grid point 586 (189/231) ======================= q-point: ( 0.54 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( -9.418 -3.741 6.966) 12.297 1.812 ( 1.845 -22.963 -12.474) 26.197 2.214 ( 17.691 -6.853 16.849) 25.374 3.017 ( -11.606 8.922 -8.348) 16.852 3.421 ( -1.768 18.052 9.269) 20.369 3.625 ( 6.870 1.596 1.984) 7.327 4.738 ( 0.598 -5.663 -3.855) 6.877 5.672 ( 21.238 -1.877 21.319) 30.151 7.486 ( -18.163 4.093 -21.020) 28.080 ======================= Grid point 587 (190/231) ======================= q-point: ( 0.62 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( -2.675 0.786 -2.644) 3.842 1.558 ( 2.803 -22.006 -11.995) 25.219 2.538 ( 16.538 -6.158 15.494) 23.484 2.833 ( -14.453 10.226 -10.736) 20.706 3.583 ( -2.962 14.066 6.091) 15.611 3.744 ( 4.439 -0.922 4.530) 6.409 4.668 ( -0.105 -4.457 -3.378) 5.594 6.196 ( 26.633 -4.757 26.685) 38.001 7.035 ( -24.349 6.106 -25.056) 35.467 ======================= Grid point 588 (191/231) ======================= q-point: ( 0.69 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 5.603 5.654 -11.179) 13.724 1.348 ( 3.428 -17.877 -9.746) 20.648 2.592 ( -17.133 9.601 -10.857) 22.441 2.834 ( 14.227 -5.284 12.424) 19.614 3.666 ( -3.920 9.610 2.738) 10.734 3.801 ( 0.314 -3.541 7.242) 8.067 4.619 ( 0.873 -2.474 -3.129) 4.084 6.441 ( -28.462 4.448 -11.654) 31.076 6.819 ( 27.336 -3.330 11.985) 30.033 ======================= Grid point 589 (192/231) ======================= q-point: (-0.23 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 5.831 -3.963 -8.731) 11.222 1.264 ( 9.074 3.000 -12.099) 15.418 2.306 ( -19.691 9.358 -12.471) 25.117 3.066 ( 11.268 -6.219 11.315) 17.136 3.672 ( -4.718 5.171 -0.485) 7.017 3.780 ( -4.378 -6.007 9.839) 12.332 4.613 ( 2.504 -0.135 -3.483) 4.292 5.886 ( -31.514 9.472 -19.826) 38.418 7.339 ( 27.577 -7.677 18.281) 33.966 ======================= Grid point 598 (193/231) ======================= q-point: ( 0.46 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( -0.000 -5.339 15.658) 16.543 1.703 ( -0.000 -14.089 7.275) 15.856 1.813 ( 0.000 -18.977 -2.260) 19.111 3.230 ( 0.000 5.533 -6.763) 8.738 3.435 ( -0.000 12.350 4.201) 13.045 3.479 ( -0.000 11.516 4.306) 12.295 4.702 ( 0.000 -4.445 -1.655) 4.744 5.317 ( -0.000 -3.758 17.859) 18.250 7.798 ( 0.000 5.370 -20.158) 20.861 ======================= Grid point 599 (194/231) ======================= q-point: ( 0.54 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( -12.631 -8.453 7.868) 17.115 1.503 ( -0.601 -20.829 -8.041) 22.335 1.976 ( 17.178 -7.857 16.670) 25.193 3.184 ( -6.204 6.877 -8.048) 12.270 3.538 ( 5.687 3.177 -0.456) 6.530 3.663 ( -1.547 15.589 6.316) 16.890 4.663 ( 0.494 -4.148 -1.182) 4.342 5.501 ( 12.389 -7.078 23.880) 27.818 7.636 ( -10.369 8.020 -22.560) 26.092 ======================= Grid point 600 (195/231) ======================= q-point: ( 0.62 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( -7.033 -8.141 0.344) 10.764 1.267 ( -1.625 -15.638 -4.999) 16.498 2.300 ( 17.990 -7.376 15.828) 25.071 3.059 ( -10.769 8.660 -10.069) 17.098 3.664 ( 6.940 0.277 1.545) 7.115 3.783 ( -3.023 11.598 2.960) 12.346 4.618 ( -0.513 -3.618 -1.179) 3.839 5.882 ( 23.455 -10.359 26.939) 37.191 7.323 ( -20.007 10.702 -24.247) 33.207 ======================= Grid point 601 (196/231) ======================= q-point: ( 0.69 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( -0.456 -4.323 -3.947) 5.872 1.120 ( 0.577 -6.873 -3.838) 7.893 2.610 ( 16.559 -7.883 14.496) 23.377 2.868 ( -14.505 9.278 -11.627) 20.776 3.767 ( 4.189 -1.832 3.630) 5.838 3.821 ( -3.757 6.573 -0.112) 7.572 4.575 ( -0.165 -2.120 -1.174) 2.429 6.381 ( 29.408 -12.804 25.580) 41.026 6.887 ( -27.668 13.160 -24.204) 39.046 ======================= Grid point 602 (197/231) ======================= q-point: (-0.23 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 4.555 2.404 -3.415) 6.180 1.121 ( 4.948 3.499 -4.590) 7.602 2.613 ( -17.700 8.917 -12.417) 23.387 2.870 ( 14.151 -8.714 12.369) 20.717 3.771 ( -4.419 2.248 -3.372) 5.996 3.818 ( 0.011 -4.451 6.419) 7.811 4.565 ( 1.162 0.197 -1.361) 1.800 6.382 ( -31.854 14.820 -21.302) 41.086 6.895 ( 30.307 -13.878 20.631) 39.202 ======================= Grid point 612 (198/231) ======================= q-point: ( 0.54 0.54 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 0.000 -21.240 -9.626) 23.320 1.632 ( -0.000 -5.728 13.253) 14.438 1.777 ( -0.000 -9.813 14.900) 17.841 3.236 ( 0.000 5.575 -7.630) 9.450 3.514 ( 0.000 3.861 -2.325) 4.507 3.838 ( -0.000 12.028 3.229) 12.454 4.630 ( 0.000 -2.795 0.820) 2.913 5.476 ( -0.000 -12.418 27.662) 30.322 7.658 ( 0.000 11.734 -24.629) 27.281 ======================= Grid point 613 (199/231) ======================= q-point: ( 0.62 0.54 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 1.515 -14.740 -4.343) 15.441 1.430 ( -15.942 -6.437 9.825) 19.802 2.030 ( 18.638 -8.791 14.824) 25.385 3.198 ( -5.230 7.012 -9.184) 12.683 3.572 ( 5.074 1.875 -1.191) 5.539 3.923 ( -1.940 7.437 -0.280) 7.691 4.606 ( -1.158 -2.208 1.237) 2.783 5.639 ( 13.545 -16.636 29.445) 36.431 7.530 ( -10.780 15.051 -25.385) 31.419 ======================= Grid point 614 (200/231) ======================= q-point: ( 0.69 0.54 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 3.038 -2.957 3.777) 5.678 1.205 ( -11.420 -3.058 4.449) 12.632 2.340 ( 18.309 -9.781 14.075) 25.080 3.076 ( -10.399 8.125 -11.187) 17.300 3.678 ( 6.693 -0.630 1.286) 6.845 3.912 ( -3.386 2.591 -3.802) 5.712 4.574 ( -1.486 -1.153 1.277) 2.274 5.968 ( 24.069 -18.883 26.890) 40.730 7.264 ( -20.581 17.429 -23.992) 36.097 ======================= Grid point 626 (201/231) ======================= q-point: ( 0.62 0.62 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( -0.000 -3.548 4.329) 5.597 1.666 ( -0.000 -7.958 11.011) 13.586 1.786 ( -0.000 -9.582 14.008) 16.972 3.244 ( 0.000 6.077 -7.568) 9.706 3.535 ( 0.000 2.546 -3.553) 4.371 3.972 ( 0.000 2.540 -3.764) 4.541 4.616 ( -0.000 -1.061 2.362) 2.590 5.543 ( -0.000 -21.527 29.714) 36.693 7.608 ( 0.000 18.293 -24.861) 30.866 ======================= Grid point 627 (202/231) ======================= q-point: (-0.31 -0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 1.629 8.606 12.260) 15.067 1.431 ( -15.870 -7.033 9.287) 19.687 2.033 ( 18.629 -10.833 13.408) 25.381 3.206 ( -5.628 6.807 -9.249) 12.789 3.576 ( 5.296 0.748 -1.991) 5.707 3.921 ( -1.914 -2.393 -7.129) 7.760 4.611 ( -1.754 -0.071 2.830) 3.330 5.634 ( 14.028 -23.105 26.103) 37.576 7.542 ( -10.946 19.829 -22.223) 31.731 ======================= Grid point 640 (203/231) ======================= q-point: (-0.31 -0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( -0.000 16.044 16.850) 23.267 1.628 ( -0.000 -10.711 9.945) 14.616 1.787 ( -0.000 -10.344 14.219) 17.583 3.259 ( 0.000 5.766 -7.290) 9.295 3.515 ( 0.000 1.029 -4.573) 4.687 3.834 ( 0.000 -7.280 -10.200) 12.532 4.651 ( -0.000 1.029 3.088) 3.255 5.458 ( -0.000 -23.816 22.602) 32.834 7.683 ( 0.000 20.219 -18.853) 27.645 ======================= Grid point 739 (204/231) ======================= q-point: ( 0.31 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( -0.000 0.000 18.464) 18.464 1.648 ( -0.000 0.000 18.464) 18.464 2.157 ( -0.000 0.000 22.406) 22.406 2.993 ( 0.000 -0.000 -6.331) 6.331 2.993 ( 0.000 -0.000 -6.331) 6.331 3.214 ( 0.000 -0.000 -0.219) 0.219 5.033 ( 0.000 -0.000 -6.012) 6.012 5.033 ( 0.000 -0.000 -6.012) 6.012 8.093 ( 0.000 -0.000 -11.459) 11.459 ======================= Grid point 740 (205/231) ======================= q-point: ( 0.38 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( -13.724 -7.924 18.696) 24.509 1.967 ( 9.542 5.509 16.785) 20.078 2.399 ( 7.690 4.440 18.084) 20.146 2.807 ( -6.782 -3.915 -7.801) 11.053 2.962 ( -3.538 -2.043 -4.678) 6.211 3.314 ( 7.836 4.524 -1.148) 9.121 5.016 ( -0.203 -0.117 -6.077) 6.081 5.048 ( 7.323 4.228 -1.903) 8.668 7.964 ( -5.423 -3.131 -11.954) 13.495 ======================= Grid point 741 (206/231) ======================= q-point: ( 0.46 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( -12.847 -7.417 14.928) 21.046 2.270 ( 9.101 5.254 13.287) 16.941 2.606 ( -6.924 -3.998 -7.579) 11.017 2.663 ( 6.297 3.636 5.971) 9.409 2.848 ( -3.308 -1.910 2.376) 4.498 3.489 ( 8.477 4.894 -0.147) 9.790 4.948 ( -2.276 -1.314 -5.985) 6.537 5.336 ( 17.640 10.184 6.672) 21.433 7.693 ( -12.003 -6.930 -13.743) 19.518 ======================= Grid point 742 (207/231) ======================= q-point: ( 0.54 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( -9.312 -5.376 7.059) 12.862 2.353 ( -5.379 -3.106 -11.397) 12.979 2.574 ( -6.654 -3.842 -11.028) 13.441 2.589 ( 6.917 3.994 14.045) 16.157 3.018 ( 7.674 4.431 13.679) 16.299 3.662 ( 6.749 3.896 2.334) 8.135 4.849 ( -3.238 -1.869 -5.513) 6.661 5.856 ( 23.199 13.394 15.225) 30.812 7.273 ( -17.676 -10.205 -16.847) 26.465 ======================= Grid point 743 (208/231) ======================= q-point: ( 0.62 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( -2.061 -1.190 -2.955) 3.794 2.132 ( -7.348 -4.242 -11.979) 14.679 2.334 ( -7.951 -4.590 -13.205) 16.083 2.843 ( 7.883 4.551 12.048) 15.100 3.252 ( 6.369 3.677 10.627) 12.923 3.796 ( 3.181 1.837 5.069) 6.260 4.748 ( -2.793 -1.613 -4.634) 5.646 6.488 ( 22.268 12.857 24.323) 35.395 6.726 ( -20.033 -11.566 -24.117) 33.417 ======================= Grid point 744 (209/231) ======================= q-point: ( 0.69 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 6.985 4.033 -12.014) 14.470 1.887 ( -8.292 -4.788 -11.422) 14.905 2.067 ( -8.378 -4.837 -14.430) 17.373 3.074 ( 6.917 3.993 9.615) 12.499 3.423 ( 3.852 2.224 7.682) 8.877 3.858 ( -1.406 -0.812 7.700) 7.869 4.676 ( -1.200 -0.693 -3.657) 3.911 6.090 ( -23.812 -13.748 -21.312) 34.788 7.126 ( 22.137 12.781 20.091) 32.512 ======================= Grid point 753 (210/231) ======================= q-point: ( 0.38 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( -0.000 -9.115 17.471) 19.706 1.929 ( -0.000 -4.406 18.372) 18.893 2.523 ( -0.000 2.182 3.460) 4.091 2.728 ( -0.000 -2.250 4.134) 4.707 3.040 ( 0.000 7.097 -6.980) 9.954 3.269 ( -0.000 5.024 -1.183) 5.162 4.899 ( 0.000 -4.236 -4.322) 6.052 5.081 ( -0.000 9.102 -2.170) 9.357 7.911 ( 0.000 -3.205 -11.517) 11.954 ======================= Grid point 754 (211/231) ======================= q-point: ( 0.46 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( -13.990 -8.583 16.371) 23.182 2.146 ( 13.732 -5.973 16.048) 21.950 2.385 ( 1.263 -18.301 -10.395) 21.085 2.890 ( -3.323 17.456 8.618) 19.749 2.986 ( -6.247 6.769 -1.739) 9.374 3.387 ( 8.196 5.442 -2.269) 10.096 4.868 ( 2.826 -5.190 -4.205) 7.252 5.246 ( 9.518 12.331 4.494) 16.212 7.731 ( -8.361 -4.697 -12.433) 15.702 ======================= Grid point 755 (212/231) ======================= q-point: ( 0.54 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( -14.782 -8.101 11.719) 20.530 2.141 ( 1.086 -20.192 -12.027) 23.527 2.430 ( 14.680 -5.193 12.707) 20.099 2.799 ( -13.077 8.499 -7.250) 17.198 3.160 ( 0.340 16.030 11.269) 19.598 3.572 ( 9.619 4.522 -0.762) 10.656 4.811 ( -0.321 -4.782 -4.487) 6.566 5.677 ( 21.786 12.653 11.128) 27.542 7.392 ( -16.634 -6.345 -13.324) 22.237 ======================= Grid point 756 (213/231) ======================= q-point: ( 0.62 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( -11.355 -5.500 4.740) 13.478 1.888 ( 1.940 -21.615 -12.517) 25.053 2.544 ( -12.452 10.560 -11.668) 20.068 2.748 ( 10.398 -4.109 13.179) 17.283 3.366 ( -0.169 13.539 8.346) 15.906 3.750 ( 7.634 2.510 1.757) 8.226 4.725 ( -1.398 -3.959 -3.978) 5.784 6.261 ( 25.482 12.358 6.959) 29.163 6.927 ( -21.823 -8.633 -7.289) 24.574 ======================= Grid point 757 (214/231) ======================= q-point: ( 0.69 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( -3.522 -0.383 -4.113) 5.429 1.645 ( 2.373 -20.824 -11.786) 24.046 2.309 ( -17.438 11.543 -13.439) 24.858 2.991 ( 11.571 -2.663 11.633) 16.622 3.509 ( -0.980 9.451 5.273) 10.867 3.875 ( 3.691 -0.090 4.453) 5.784 4.651 ( -0.730 -2.827 -3.236) 4.358 6.243 ( -23.225 0.282 -30.370) 38.234 6.987 ( 22.472 1.207 28.709) 36.478 ======================= Grid point 767 (215/231) ======================= q-point: ( 0.46 0.46 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( -0.000 -7.480 16.162) 17.809 2.017 ( -0.000 -11.710 13.742) 18.054 2.131 ( 0.000 -18.511 -8.591) 20.408 3.067 ( 0.000 6.595 -8.392) 10.674 3.161 ( -0.000 18.599 11.211) 21.717 3.344 ( 0.000 6.118 -3.225) 6.915 4.777 ( 0.000 -4.484 -1.476) 4.720 5.319 ( -0.000 12.254 7.565) 14.401 7.675 ( 0.000 -4.325 -13.728) 14.393 ======================= Grid point 768 (216/231) ======================= q-point: ( 0.54 0.46 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( -15.801 -9.151 12.845) 22.324 1.847 ( 0.684 -22.178 -10.984) 24.759 2.226 ( 14.738 -7.181 15.316) 22.435 2.996 ( -8.397 7.036 -9.129) 14.261 3.385 ( 0.213 16.339 7.133) 17.829 3.456 ( 7.293 6.577 -2.161) 10.055 4.739 ( 0.577 -4.613 -1.211) 4.804 5.595 ( 11.882 11.524 13.775) 21.535 7.464 ( -9.296 -4.309 -15.522) 18.599 ======================= Grid point 769 (217/231) ======================= q-point: ( 0.62 0.46 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( -15.678 -8.486 8.673) 19.825 1.580 ( 0.696 -21.576 -10.481) 23.997 2.512 ( 14.893 -3.997 12.365) 19.766 2.834 ( -11.623 7.173 -9.381) 16.569 3.563 ( -1.507 14.353 5.075) 15.299 3.632 ( 9.737 3.471 -1.275) 10.416 4.684 ( -0.985 -4.231 -1.483) 4.591 6.062 ( 20.213 9.816 14.738) 26.873 7.106 ( -16.627 -4.994 -14.340) 22.517 ======================= Grid point 770 (218/231) ======================= q-point: ( 0.69 0.46 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( -12.171 -4.958 3.613) 13.630 1.349 ( 2.133 -18.500 -8.842) 20.615 2.588 ( -14.147 11.368 -13.247) 22.469 2.829 ( 13.415 -5.709 13.071) 19.581 3.661 ( -3.071 10.023 1.945) 10.662 3.800 ( 8.089 0.987 1.118) 8.225 4.619 ( -1.208 -3.274 -1.369) 3.749 6.406 ( -8.080 14.522 -22.036) 27.601 6.835 ( 8.937 -11.852 21.311) 25.971 ======================= Grid point 781 (219/231) ======================= q-point: ( 0.54 0.54 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.533 ( 0.000 -22.850 -11.319) 25.500 1.840 ( -0.000 -6.696 14.523) 15.992 2.066 ( -0.000 -10.349 14.822) 18.078 3.067 ( 0.000 6.430 -9.717) 11.652 3.393 ( 0.000 6.136 -5.147) 8.009 3.607 ( -0.000 15.583 5.312) 16.463 4.699 ( 0.000 -3.764 1.367) 4.005 5.700 ( -0.000 8.236 19.568) 21.231 7.394 ( 0.000 -2.065 -19.599) 19.708 ======================= Grid point 782 (220/231) ======================= q-point: ( 0.62 0.54 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( 0.653 -20.075 -8.875) 21.959 1.645 ( -17.950 -8.604 12.093) 23.291 2.283 ( 17.301 -7.810 14.517) 23.897 2.993 ( -7.807 7.467 -11.222) 15.577 3.491 ( 8.494 4.845 -4.355) 10.705 3.747 ( -1.726 11.944 2.196) 12.266 4.668 ( -1.276 -3.384 1.655) 3.978 5.995 ( 11.471 3.027 24.580) 27.294 7.173 ( -9.216 1.016 -23.060) 24.854 ======================= Grid point 795 (221/231) ======================= q-point: (-0.38 -0.38 -0.69) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 0.000 -14.281 -3.932) 14.813 1.888 ( -0.000 -7.580 12.716) 14.804 2.063 ( -0.000 -10.162 14.199) 17.461 3.061 ( 0.000 7.208 -10.065) 12.380 3.424 ( 0.000 5.573 -6.728) 8.736 3.858 ( -0.000 7.884 -1.151) 7.967 4.670 ( -0.000 -2.733 3.135) 4.159 6.068 ( -0.000 -7.882 31.513) 32.484 7.124 ( 0.000 9.901 -29.148) 30.784 ======================= Grid point 923 (222/231) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.988 ( -0.000 0.000 15.795) 15.795 1.988 ( -0.000 0.000 15.795) 15.795 2.537 ( -0.000 0.000 15.666) 15.666 2.851 ( 0.000 -0.000 -8.015) 8.015 2.851 ( 0.000 -0.000 -8.015) 8.015 3.209 ( 0.000 -0.000 -0.215) 0.215 4.928 ( 0.000 -0.000 -4.444) 4.444 4.928 ( 0.000 -0.000 -4.444) 4.444 7.886 ( 0.000 -0.000 -8.999) 8.999 ======================= Grid point 924 (223/231) ======================= q-point: ( 0.46 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.846 ( -13.945 -8.051 16.274) 22.894 2.251 ( 7.070 4.082 10.535) 13.328 2.631 ( 1.046 0.604 2.325) 2.619 2.659 ( -5.931 -3.424 -5.817) 8.986 2.920 ( 2.564 1.480 3.106) 4.291 3.272 ( 6.892 3.979 -3.200) 8.578 4.908 ( -0.702 -0.405 -4.576) 4.648 5.029 ( 12.914 7.456 -0.148) 14.913 7.760 ( -6.891 -3.979 -8.131) 11.376 ======================= Grid point 925 (224/231) ======================= q-point: ( 0.54 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( -16.934 -9.777 13.916) 24.000 2.306 ( -3.497 -2.019 -9.497) 10.320 2.562 ( -4.802 -2.772 -9.917) 11.361 2.644 ( 4.107 2.371 11.227) 12.187 3.048 ( 4.944 2.854 11.547) 12.881 3.452 ( 11.221 6.479 -3.596) 13.447 4.843 ( -2.479 -1.431 -4.476) 5.313 5.447 ( 23.491 13.563 3.485) 27.348 7.484 ( -14.098 -8.140 -6.368) 17.481 ======================= Grid point 926 (225/231) ======================= q-point: ( 0.62 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( -16.597 -9.582 9.756) 21.505 2.111 ( -6.222 -3.592 -13.066) 14.911 2.339 ( -8.243 -4.759 -12.879) 16.014 2.850 ( 6.471 3.736 12.240) 14.340 3.248 ( 6.341 3.661 9.605) 12.078 3.673 ( 10.278 5.934 -1.381) 11.948 4.753 ( -3.047 -1.759 -3.965) 5.301 5.984 ( 23.281 13.441 -5.435) 27.426 7.121 ( -16.239 -9.376 4.472) 19.277 ======================= Grid point 937 (226/231) ======================= q-point: ( 0.46 0.46 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.020 ( -0.000 -8.377 14.841) 17.042 2.245 ( -0.000 -1.006 11.929) 11.972 2.408 ( 0.000 -18.835 -7.782) 20.379 2.879 ( 0.000 7.250 -9.322) 11.809 2.930 ( -0.000 14.145 10.266) 17.478 3.228 ( 0.000 2.920 -2.901) 4.116 4.840 ( 0.000 -3.135 -1.462) 3.459 5.051 ( -0.000 15.380 -1.032) 15.415 7.726 ( 0.000 -6.254 -6.702) 9.167 ======================= Grid point 938 (227/231) ======================= q-point: ( 0.54 0.46 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.878 ( -15.448 -9.844 14.018) 23.066 2.153 ( -0.223 -17.315 -11.943) 21.036 2.420 ( 9.616 -4.854 9.385) 14.287 2.812 ( -7.115 7.331 -6.153) 11.926 3.156 ( 1.089 12.756 9.655) 16.035 3.308 ( 9.109 6.263 -5.800) 12.484 4.810 ( -0.007 -3.727 -1.571) 4.045 5.321 ( 12.633 19.788 2.427) 23.601 7.549 ( -7.768 -9.474 -5.180) 13.302 ======================= Grid point 939 (228/231) ======================= q-point: ( 0.62 0.46 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( -18.261 -10.737 11.547) 24.126 1.897 ( 0.258 -19.713 -12.456) 23.320 2.479 ( -7.174 7.039 -9.027) 13.510 2.804 ( 5.687 -2.420 8.935) 10.864 3.341 ( 0.618 12.655 7.131) 14.539 3.522 ( 12.610 6.382 -4.321) 14.778 4.746 ( -2.021 -3.395 -1.930) 4.397 5.777 ( 17.148 19.660 -2.592) 26.216 7.268 ( -10.942 -12.026 2.295) 16.420 ======================= Grid point 951 (229/231) ======================= q-point: ( 0.54 0.54 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.873 ( 0.000 -21.724 -12.692) 25.160 2.065 ( -0.000 -7.227 13.980) 15.738 2.332 ( -0.000 -7.730 13.310) 15.392 2.874 ( 0.000 6.815 -11.095) 13.020 3.237 ( 0.000 5.735 -7.390) 9.354 3.346 ( -0.000 16.182 7.228) 17.723 4.780 ( -0.000 -3.532 1.763) 3.948 5.443 ( -0.000 23.601 3.928) 23.925 7.475 ( 0.000 -12.277 -5.536) 13.467 ======================= Grid point 1111 (230/231) ======================= q-point: ( 0.46 0.46 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.247 ( -0.000 0.000 9.107) 9.107 2.247 ( -0.000 0.000 9.107) 9.107 2.696 ( 0.000 -0.000 -6.415) 6.415 2.696 ( 0.000 -0.000 -6.415) 6.415 2.752 ( -0.000 0.000 5.761) 5.761 3.206 ( 0.000 -0.000 -0.134) 0.134 4.867 ( 0.000 -0.000 -1.643) 1.643 4.867 ( 0.000 -0.000 -1.643) 1.643 7.759 ( 0.000 -0.000 -3.471) 3.471 ======================= Grid point 1112 (231/231) ======================= q-point: ( 0.54 0.46 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.138 ( -12.873 -7.432 13.306) 19.950 2.265 ( -3.953 -2.282 -8.771) 9.887 2.523 ( -5.020 -2.898 -9.977) 11.538 2.690 ( 3.880 2.240 8.520) 9.626 3.026 ( 12.197 7.042 2.734) 14.347 3.202 ( 1.757 1.014 -2.404) 3.146 4.844 ( -1.615 -0.933 -1.826) 2.611 5.035 ( 15.552 8.979 0.598) 17.968 7.667 ( -7.110 -4.105 -0.960) 8.266 =================== 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 3/19773 10.0 158.198 158.198 177.896 0.000 -0.000 0.000 3/19773 20.0 68.318 68.318 71.398 0.000 -0.000 0.000 3/19773 30.0 40.213 40.213 41.568 0.000 -0.000 0.000 3/19773 40.0 27.373 27.373 28.201 0.000 -0.000 0.000 3/19773 50.0 20.373 20.373 20.962 0.000 -0.000 0.000 3/19773 60.0 16.087 16.087 16.543 0.000 -0.000 0.000 3/19773 70.0 13.245 13.245 13.616 0.000 -0.000 0.000 3/19773 80.0 11.243 11.243 11.556 0.000 -0.000 0.000 3/19773 90.0 9.765 9.765 10.036 0.000 -0.000 0.000 3/19773 100.0 8.634 8.634 8.873 0.000 -0.000 0.000 3/19773 110.0 7.740 7.740 7.955 0.000 -0.000 0.000 3/19773 120.0 7.018 7.018 7.212 0.000 -0.000 0.000 3/19773 130.0 6.421 6.421 6.599 0.000 -0.000 0.000 3/19773 140.0 5.920 5.920 6.084 0.000 -0.000 0.000 3/19773 150.0 5.493 5.493 5.645 0.000 -0.000 0.000 3/19773 160.0 5.125 5.125 5.267 0.000 -0.000 0.000 3/19773 170.0 4.804 4.804 4.937 0.000 -0.000 0.000 3/19773 180.0 4.522 4.522 4.646 0.000 -0.000 0.000 3/19773 190.0 4.271 4.271 4.389 0.000 -0.000 0.000 3/19773 200.0 4.047 4.047 4.159 0.000 -0.000 0.000 3/19773 210.0 3.846 3.846 3.953 0.000 -0.000 0.000 3/19773 220.0 3.665 3.665 3.766 0.000 -0.000 0.000 3/19773 230.0 3.500 3.500 3.596 0.000 -0.000 0.000 3/19773 240.0 3.349 3.349 3.442 0.000 -0.000 0.000 3/19773 250.0 3.211 3.211 3.300 0.000 -0.000 0.000 3/19773 260.0 3.084 3.084 3.169 0.000 -0.000 0.000 3/19773 270.0 2.967 2.967 3.049 0.000 -0.000 0.000 3/19773 280.0 2.858 2.858 2.937 0.000 -0.000 0.000 3/19773 290.0 2.758 2.758 2.834 0.000 -0.000 0.000 3/19773 300.0 2.664 2.664 2.737 0.000 -0.000 0.000 3/19773 310.0 2.576 2.576 2.647 0.000 -0.000 0.000 3/19773 320.0 2.494 2.494 2.563 0.000 -0.000 0.000 3/19773 330.0 2.417 2.417 2.484 0.000 -0.000 0.000 3/19773 340.0 2.345 2.345 2.410 0.000 -0.000 0.000 3/19773 350.0 2.277 2.277 2.340 0.000 -0.000 0.000 3/19773 360.0 2.213 2.213 2.274 0.000 -0.000 0.000 3/19773 370.0 2.152 2.152 2.212 0.000 -0.000 0.000 3/19773 380.0 2.095 2.095 2.153 0.000 -0.000 0.000 3/19773 390.0 2.041 2.041 2.097 0.000 -0.000 0.000 3/19773 400.0 1.989 1.989 2.044 0.000 -0.000 0.000 3/19773 410.0 1.940 1.940 1.994 0.000 -0.000 0.000 3/19773 420.0 1.893 1.893 1.946 0.000 -0.000 0.000 3/19773 430.0 1.849 1.849 1.900 0.000 -0.000 0.000 3/19773 440.0 1.807 1.807 1.856 0.000 -0.000 0.000 3/19773 450.0 1.766 1.766 1.815 0.000 -0.000 0.000 3/19773 460.0 1.727 1.727 1.775 0.000 -0.000 0.000 3/19773 470.0 1.690 1.690 1.737 0.000 -0.000 0.000 3/19773 480.0 1.655 1.655 1.701 0.000 -0.000 0.000 3/19773 490.0 1.621 1.621 1.666 0.000 -0.000 0.000 3/19773 500.0 1.588 1.588 1.632 0.000 -0.000 0.000 3/19773 510.0 1.557 1.557 1.600 0.000 -0.000 0.000 3/19773 520.0 1.527 1.527 1.569 0.000 -0.000 0.000 3/19773 530.0 1.498 1.498 1.539 0.000 -0.000 0.000 3/19773 540.0 1.470 1.470 1.510 0.000 -0.000 0.000 3/19773 550.0 1.443 1.443 1.483 0.000 -0.000 0.000 3/19773 560.0 1.417 1.417 1.456 0.000 -0.000 0.000 3/19773 570.0 1.392 1.392 1.431 0.000 -0.000 0.000 3/19773 580.0 1.368 1.368 1.406 0.000 -0.000 0.000 3/19773 590.0 1.345 1.345 1.382 0.000 -0.000 0.000 3/19773 600.0 1.322 1.322 1.359 0.000 -0.000 0.000 3/19773 610.0 1.300 1.300 1.336 0.000 -0.000 0.000 3/19773 620.0 1.279 1.279 1.315 0.000 -0.000 0.000 3/19773 630.0 1.259 1.259 1.294 0.000 -0.000 0.000 3/19773 640.0 1.239 1.239 1.273 0.000 -0.000 0.000 3/19773 650.0 1.220 1.220 1.254 0.000 -0.000 0.000 3/19773 660.0 1.201 1.201 1.235 0.000 -0.000 0.000 3/19773 670.0 1.183 1.183 1.216 0.000 -0.000 0.000 3/19773 680.0 1.166 1.166 1.198 0.000 -0.000 0.000 3/19773 690.0 1.149 1.149 1.181 0.000 -0.000 0.000 3/19773 700.0 1.133 1.133 1.164 0.000 -0.000 0.000 3/19773 710.0 1.117 1.117 1.147 0.000 -0.000 0.000 3/19773 720.0 1.101 1.101 1.131 0.000 -0.000 0.000 3/19773 730.0 1.086 1.086 1.116 0.000 -0.000 0.000 3/19773 740.0 1.071 1.071 1.101 0.000 -0.000 0.000 3/19773 750.0 1.057 1.057 1.086 0.000 -0.000 0.000 3/19773 760.0 1.043 1.043 1.072 0.000 -0.000 0.000 3/19773 770.0 1.029 1.029 1.058 0.000 -0.000 0.000 3/19773 780.0 1.016 1.016 1.044 0.000 -0.000 0.000 3/19773 790.0 1.003 1.003 1.031 0.000 -0.000 0.000 3/19773 800.0 0.991 0.991 1.018 0.000 -0.000 0.000 3/19773 810.0 0.978 0.978 1.005 0.000 -0.000 0.000 3/19773 820.0 0.966 0.966 0.993 0.000 -0.000 0.000 3/19773 830.0 0.955 0.955 0.981 0.000 -0.000 0.000 3/19773 840.0 0.943 0.943 0.969 0.000 -0.000 0.000 3/19773 850.0 0.932 0.932 0.958 0.000 -0.000 0.000 3/19773 860.0 0.921 0.921 0.947 0.000 -0.000 0.000 3/19773 870.0 0.911 0.911 0.936 0.000 -0.000 0.000 3/19773 880.0 0.900 0.900 0.925 0.000 -0.000 0.000 3/19773 890.0 0.890 0.890 0.915 0.000 -0.000 0.000 3/19773 900.0 0.880 0.880 0.905 0.000 -0.000 0.000 3/19773 910.0 0.871 0.871 0.895 0.000 -0.000 0.000 3/19773 920.0 0.861 0.861 0.885 0.000 -0.000 0.000 3/19773 930.0 0.852 0.852 0.875 0.000 -0.000 0.000 3/19773 940.0 0.843 0.843 0.866 0.000 -0.000 0.000 3/19773 950.0 0.834 0.834 0.857 0.000 -0.000 0.000 3/19773 960.0 0.825 0.825 0.848 0.000 -0.000 0.000 3/19773 970.0 0.817 0.817 0.839 0.000 -0.000 0.000 3/19773 980.0 0.808 0.808 0.831 0.000 -0.000 0.000 3/19773 990.0 0.800 0.800 0.822 0.000 -0.000 0.000 3/19773 1000.0 0.792 0.792 0.814 0.000 -0.000 0.000 3/19773 Thermal conductivity related properties were written into "kappa-m131313.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:11:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|