----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:13:34]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.824484219613444 0.000000000000000 0.000000000000000 b -1.912242109806722 3.312100490557946 0.000000000000000 c 0.000000000000000 0.000000000000000 5.954477900000000 Atomic positions (fractional): *1 O 0.66666666666667 0.33333333333333 0.35454330332353 15.999 2 O 0.33333333333333 0.66666666666667 0.64545669667647 15.999 *3 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *4 Nd 0.66666666666667 0.33333333333333 0.75284249872353 144.242 5 Nd 0.33333333333333 0.66666666666667 0.24715750127647 144.242 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.824484219613444 0.000000000000000 0.000000000000000 b -1.912242109806722 3.312100490557946 0.000000000000000 c 0.000000000000000 0.000000000000000 5.954477900000000 Atomic positions (fractional): *1 O 0.66666666666667 0.33333333333333 0.35454330332353 15.999 > 1 2 O 0.33333333333333 0.66666666666667 0.64545669667647 15.999 > 2 *3 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 3 *4 Nd 0.66666666666667 0.33333333333333 0.75284249872353 144.242 > 4 5 Nd 0.33333333333333 0.66666666666667 0.24715750127647 144.242 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.473452658840332 0.000000000000000 0.000000000000000 b -5.736726329420166 9.936301471673838 0.000000000000000 c 0.000000000000000 0.000000000000000 11.908955799999999 Atomic positions (fractional): *1 O 0.22222222222222 0.11111111111111 0.17727165166177 15.999 > 1 2 O 0.55555555555556 0.11111111111111 0.17727165166177 15.999 > 1 3 O 0.88888888888889 0.11111111111111 0.17727165166177 15.999 > 1 4 O 0.22222222222222 0.44444444444444 0.17727165166177 15.999 > 1 5 O 0.55555555555556 0.44444444444444 0.17727165166177 15.999 > 1 6 O 0.88888888888889 0.44444444444444 0.17727165166177 15.999 > 1 7 O 0.22222222222222 0.77777777777778 0.17727165166177 15.999 > 1 8 O 0.55555555555556 0.77777777777778 0.17727165166177 15.999 > 1 9 O 0.88888888888889 0.77777777777778 0.17727165166177 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.67727165166177 15.999 > 1 11 O 0.55555555555556 0.11111111111111 0.67727165166177 15.999 > 1 12 O 0.88888888888889 0.11111111111111 0.67727165166177 15.999 > 1 13 O 0.22222222222222 0.44444444444444 0.67727165166177 15.999 > 1 14 O 0.55555555555556 0.44444444444444 0.67727165166177 15.999 > 1 15 O 0.88888888888889 0.44444444444444 0.67727165166177 15.999 > 1 16 O 0.22222222222222 0.77777777777778 0.67727165166177 15.999 > 1 17 O 0.55555555555556 0.77777777777778 0.67727165166177 15.999 > 1 18 O 0.88888888888889 0.77777777777778 0.67727165166177 15.999 > 1 19 O 0.11111111111111 0.22222222222222 0.32272834833823 15.999 > 2 20 O 0.44444444444444 0.22222222222222 0.32272834833823 15.999 > 2 21 O 0.77777777777778 0.22222222222222 0.32272834833823 15.999 > 2 22 O 0.11111111111111 0.55555555555556 0.32272834833823 15.999 > 2 23 O 0.44444444444444 0.55555555555556 0.32272834833823 15.999 > 2 24 O 0.77777777777778 0.55555555555556 0.32272834833823 15.999 > 2 25 O 0.11111111111111 0.88888888888889 0.32272834833823 15.999 > 2 26 O 0.44444444444444 0.88888888888889 0.32272834833823 15.999 > 2 27 O 0.77777777777778 0.88888888888889 0.32272834833823 15.999 > 2 28 O 0.11111111111111 0.22222222222222 0.82272834833823 15.999 > 2 29 O 0.44444444444444 0.22222222222222 0.82272834833823 15.999 > 2 30 O 0.77777777777778 0.22222222222222 0.82272834833823 15.999 > 2 31 O 0.11111111111111 0.55555555555556 0.82272834833823 15.999 > 2 32 O 0.44444444444444 0.55555555555556 0.82272834833823 15.999 > 2 33 O 0.77777777777778 0.55555555555556 0.82272834833823 15.999 > 2 34 O 0.11111111111111 0.88888888888889 0.82272834833823 15.999 > 2 35 O 0.44444444444444 0.88888888888889 0.82272834833823 15.999 > 2 36 O 0.77777777777778 0.88888888888889 0.82272834833823 15.999 > 2 *37 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 3 38 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 3 39 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 3 40 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 3 41 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 3 42 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 3 43 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 3 44 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 3 45 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 3 46 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 3 47 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 3 48 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 3 49 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 3 50 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 3 51 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 3 52 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 3 53 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 3 54 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 3 *55 Nd 0.22222222222222 0.11111111111111 0.37642124936176 144.242 > 4 56 Nd 0.55555555555556 0.11111111111111 0.37642124936176 144.242 > 4 57 Nd 0.88888888888889 0.11111111111111 0.37642124936176 144.242 > 4 58 Nd 0.22222222222222 0.44444444444444 0.37642124936176 144.242 > 4 59 Nd 0.55555555555556 0.44444444444444 0.37642124936176 144.242 > 4 60 Nd 0.88888888888889 0.44444444444444 0.37642124936176 144.242 > 4 61 Nd 0.22222222222222 0.77777777777778 0.37642124936176 144.242 > 4 62 Nd 0.55555555555556 0.77777777777778 0.37642124936176 144.242 > 4 63 Nd 0.88888888888889 0.77777777777778 0.37642124936176 144.242 > 4 64 Nd 0.22222222222222 0.11111111111111 0.87642124936176 144.242 > 4 65 Nd 0.55555555555556 0.11111111111111 0.87642124936176 144.242 > 4 66 Nd 0.88888888888889 0.11111111111111 0.87642124936176 144.242 > 4 67 Nd 0.22222222222222 0.44444444444444 0.87642124936176 144.242 > 4 68 Nd 0.55555555555556 0.44444444444444 0.87642124936176 144.242 > 4 69 Nd 0.88888888888889 0.44444444444444 0.87642124936176 144.242 > 4 70 Nd 0.22222222222222 0.77777777777778 0.87642124936176 144.242 > 4 71 Nd 0.55555555555556 0.77777777777778 0.87642124936176 144.242 > 4 72 Nd 0.88888888888889 0.77777777777778 0.87642124936176 144.242 > 4 73 Nd 0.11111111111111 0.22222222222222 0.12357875063824 144.242 > 5 74 Nd 0.44444444444444 0.22222222222222 0.12357875063824 144.242 > 5 75 Nd 0.77777777777778 0.22222222222222 0.12357875063824 144.242 > 5 76 Nd 0.11111111111111 0.55555555555556 0.12357875063824 144.242 > 5 77 Nd 0.44444444444444 0.55555555555556 0.12357875063824 144.242 > 5 78 Nd 0.77777777777778 0.55555555555556 0.12357875063824 144.242 > 5 79 Nd 0.11111111111111 0.88888888888889 0.12357875063824 144.242 > 5 80 Nd 0.44444444444444 0.88888888888889 0.12357875063824 144.242 > 5 81 Nd 0.77777777777778 0.88888888888889 0.12357875063824 144.242 > 5 82 Nd 0.11111111111111 0.22222222222222 0.62357875063824 144.242 > 5 83 Nd 0.44444444444444 0.22222222222222 0.62357875063824 144.242 > 5 84 Nd 0.77777777777778 0.22222222222222 0.62357875063824 144.242 > 5 85 Nd 0.11111111111111 0.55555555555556 0.62357875063824 144.242 > 5 86 Nd 0.44444444444444 0.55555555555556 0.62357875063824 144.242 > 5 87 Nd 0.77777777777778 0.55555555555556 0.62357875063824 144.242 > 5 88 Nd 0.11111111111111 0.88888888888889 0.62357875063824 144.242 > 5 89 Nd 0.44444444444444 0.88888888888889 0.62357875063824 144.242 > 5 90 Nd 0.77777777777778 0.88888888888889 0.62357875063824 144.242 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8440301 -0.0000000 0.0000000 0.0000000 4.8440301 0.0000000 0.0000000 0.0000000 4.7339971 -------------------------- Born effective charges -------------------------- 1 O -2.7182307 0.0000000 0.0000000 0.0000000 -2.7182307 0.0000000 0.0000000 0.0000000 -2.4732811 2 O -2.7182307 0.0000000 0.0000000 0.0000000 -2.7182307 0.0000000 0.0000000 0.0000000 -2.4732811 3 O -2.6676023 0.0000000 0.0000000 0.0000000 -2.6676023 0.0000000 0.0000000 0.0000000 -2.4708171 4 Nd 4.0520319 -0.0000000 0.0000000 0.0000000 4.0520319 0.0000000 0.0000000 0.0000000 3.7086897 5 Nd 4.0520319 -0.0000000 0.0000000 0.0000000 4.0520319 0.0000000 0.0000000 0.0000000 3.7086897 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 172 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.108 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.114 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 172 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:13:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:13:37]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.824484219613444 0.000000000000000 0.000000000000000 b -1.912242109806722 3.312100490557946 0.000000000000000 c 0.000000000000000 0.000000000000000 5.954477900000000 Atomic positions (fractional): 1 O 0.66666666666667 0.33333333333333 0.35454330332353 15.999 2 O 0.33333333333333 0.66666666666667 0.64545669667647 15.999 3 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 4 Nd 0.66666666666667 0.33333333333333 0.75284249872353 144.242 5 Nd 0.33333333333333 0.66666666666667 0.24715750127647 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.473452658840332 0.000000000000000 0.000000000000000 b -5.736726329420166 9.936301471673838 0.000000000000000 c 0.000000000000000 0.000000000000000 11.908955799999999 Atomic positions (fractional): 1 O 0.22222222222222 0.11111111111111 0.17727165166177 15.999 > 1 2 O 0.55555555555556 0.11111111111111 0.17727165166177 15.999 > 1 3 O 0.88888888888889 0.11111111111111 0.17727165166177 15.999 > 1 4 O 0.22222222222222 0.44444444444444 0.17727165166177 15.999 > 1 5 O 0.55555555555556 0.44444444444444 0.17727165166177 15.999 > 1 6 O 0.88888888888889 0.44444444444444 0.17727165166177 15.999 > 1 7 O 0.22222222222222 0.77777777777778 0.17727165166177 15.999 > 1 8 O 0.55555555555556 0.77777777777778 0.17727165166177 15.999 > 1 9 O 0.88888888888889 0.77777777777778 0.17727165166177 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.67727165166177 15.999 > 1 11 O 0.55555555555556 0.11111111111111 0.67727165166177 15.999 > 1 12 O 0.88888888888889 0.11111111111111 0.67727165166177 15.999 > 1 13 O 0.22222222222222 0.44444444444444 0.67727165166177 15.999 > 1 14 O 0.55555555555556 0.44444444444444 0.67727165166177 15.999 > 1 15 O 0.88888888888889 0.44444444444444 0.67727165166177 15.999 > 1 16 O 0.22222222222222 0.77777777777778 0.67727165166177 15.999 > 1 17 O 0.55555555555556 0.77777777777778 0.67727165166177 15.999 > 1 18 O 0.88888888888889 0.77777777777778 0.67727165166177 15.999 > 1 19 O 0.11111111111111 0.22222222222222 0.32272834833823 15.999 > 19 20 O 0.44444444444444 0.22222222222222 0.32272834833823 15.999 > 19 21 O 0.77777777777778 0.22222222222222 0.32272834833823 15.999 > 19 22 O 0.11111111111111 0.55555555555556 0.32272834833823 15.999 > 19 23 O 0.44444444444444 0.55555555555556 0.32272834833823 15.999 > 19 24 O 0.77777777777778 0.55555555555556 0.32272834833823 15.999 > 19 25 O 0.11111111111111 0.88888888888889 0.32272834833823 15.999 > 19 26 O 0.44444444444444 0.88888888888889 0.32272834833823 15.999 > 19 27 O 0.77777777777778 0.88888888888889 0.32272834833823 15.999 > 19 28 O 0.11111111111111 0.22222222222222 0.82272834833823 15.999 > 19 29 O 0.44444444444444 0.22222222222222 0.82272834833823 15.999 > 19 30 O 0.77777777777778 0.22222222222222 0.82272834833823 15.999 > 19 31 O 0.11111111111111 0.55555555555556 0.82272834833823 15.999 > 19 32 O 0.44444444444444 0.55555555555556 0.82272834833823 15.999 > 19 33 O 0.77777777777778 0.55555555555556 0.82272834833823 15.999 > 19 34 O 0.11111111111111 0.88888888888889 0.82272834833823 15.999 > 19 35 O 0.44444444444444 0.88888888888889 0.82272834833823 15.999 > 19 36 O 0.77777777777778 0.88888888888889 0.82272834833823 15.999 > 19 37 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 37 38 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 37 39 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 37 40 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 37 41 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 37 42 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 37 43 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 37 44 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 37 45 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 37 46 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 37 47 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 37 48 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 37 49 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 37 50 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 37 51 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 37 52 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 37 53 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 37 54 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 37 55 Nd 0.22222222222222 0.11111111111111 0.37642124936176 144.242 > 55 56 Nd 0.55555555555556 0.11111111111111 0.37642124936176 144.242 > 55 57 Nd 0.88888888888889 0.11111111111111 0.37642124936176 144.242 > 55 58 Nd 0.22222222222222 0.44444444444444 0.37642124936176 144.242 > 55 59 Nd 0.55555555555556 0.44444444444444 0.37642124936176 144.242 > 55 60 Nd 0.88888888888889 0.44444444444444 0.37642124936176 144.242 > 55 61 Nd 0.22222222222222 0.77777777777778 0.37642124936176 144.242 > 55 62 Nd 0.55555555555556 0.77777777777778 0.37642124936176 144.242 > 55 63 Nd 0.88888888888889 0.77777777777778 0.37642124936176 144.242 > 55 64 Nd 0.22222222222222 0.11111111111111 0.87642124936176 144.242 > 55 65 Nd 0.55555555555556 0.11111111111111 0.87642124936176 144.242 > 55 66 Nd 0.88888888888889 0.11111111111111 0.87642124936176 144.242 > 55 67 Nd 0.22222222222222 0.44444444444444 0.87642124936176 144.242 > 55 68 Nd 0.55555555555556 0.44444444444444 0.87642124936176 144.242 > 55 69 Nd 0.88888888888889 0.44444444444444 0.87642124936176 144.242 > 55 70 Nd 0.22222222222222 0.77777777777778 0.87642124936176 144.242 > 55 71 Nd 0.55555555555556 0.77777777777778 0.87642124936176 144.242 > 55 72 Nd 0.88888888888889 0.77777777777778 0.87642124936176 144.242 > 55 73 Nd 0.11111111111111 0.22222222222222 0.12357875063824 144.242 > 73 74 Nd 0.44444444444444 0.22222222222222 0.12357875063824 144.242 > 73 75 Nd 0.77777777777778 0.22222222222222 0.12357875063824 144.242 > 73 76 Nd 0.11111111111111 0.55555555555556 0.12357875063824 144.242 > 73 77 Nd 0.44444444444444 0.55555555555556 0.12357875063824 144.242 > 73 78 Nd 0.77777777777778 0.55555555555556 0.12357875063824 144.242 > 73 79 Nd 0.11111111111111 0.88888888888889 0.12357875063824 144.242 > 73 80 Nd 0.44444444444444 0.88888888888889 0.12357875063824 144.242 > 73 81 Nd 0.77777777777778 0.88888888888889 0.12357875063824 144.242 > 73 82 Nd 0.11111111111111 0.22222222222222 0.62357875063824 144.242 > 73 83 Nd 0.44444444444444 0.22222222222222 0.62357875063824 144.242 > 73 84 Nd 0.77777777777778 0.22222222222222 0.62357875063824 144.242 > 73 85 Nd 0.11111111111111 0.55555555555556 0.62357875063824 144.242 > 73 86 Nd 0.44444444444444 0.55555555555556 0.62357875063824 144.242 > 73 87 Nd 0.77777777777778 0.55555555555556 0.62357875063824 144.242 > 73 88 Nd 0.11111111111111 0.88888888888889 0.62357875063824 144.242 > 73 89 Nd 0.44444444444444 0.88888888888889 0.62357875063824 144.242 > 73 90 Nd 0.77777777777778 0.88888888888889 0.62357875063824 144.242 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8440301 -0.0000000 0.0000000 0.0000000 4.8440301 0.0000000 0.0000000 0.0000000 4.7339971 -------------------------- Born effective charges -------------------------- 1 O -2.7182307 0.0000000 0.0000000 0.0000000 -2.7182307 0.0000000 0.0000000 0.0000000 -2.4732811 2 O -2.7182307 0.0000000 0.0000000 0.0000000 -2.7182307 0.0000000 0.0000000 0.0000000 -2.4732811 3 O -2.6676023 0.0000000 0.0000000 0.0000000 -2.6676023 0.0000000 0.0000000 0.0000000 -2.4708171 4 Nd 4.0520319 -0.0000000 0.0000000 0.0000000 4.0520319 0.0000000 0.0000000 0.0000000 3.7086897 5 Nd 4.0520319 -0.0000000 0.0000000 0.0000000 4.0520319 0.0000000 0.0000000 0.0000000 3.7086897 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000002 (zzz) -0.00000002 (zzz) -0.00000002 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:13:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:13:41]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.824484219613444 0.000000000000000 0.000000000000000 b -1.912242109806722 3.312100490557946 0.000000000000000 c 0.000000000000000 0.000000000000000 5.954477900000000 Atomic positions (fractional): 1 O 0.66666666666667 0.33333333333333 0.35454330332353 15.999 2 O 0.33333333333333 0.66666666666667 0.64545669667647 15.999 3 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 4 Nd 0.66666666666667 0.33333333333333 0.75284249872353 144.242 5 Nd 0.33333333333333 0.66666666666667 0.24715750127647 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.473452658840332 0.000000000000000 0.000000000000000 b -5.736726329420166 9.936301471673838 0.000000000000000 c 0.000000000000000 0.000000000000000 11.908955799999999 Atomic positions (fractional): 1 O 0.22222222222222 0.11111111111111 0.17727165166177 15.999 > 1 2 O 0.55555555555556 0.11111111111111 0.17727165166177 15.999 > 1 3 O 0.88888888888889 0.11111111111111 0.17727165166177 15.999 > 1 4 O 0.22222222222222 0.44444444444444 0.17727165166177 15.999 > 1 5 O 0.55555555555556 0.44444444444444 0.17727165166177 15.999 > 1 6 O 0.88888888888889 0.44444444444444 0.17727165166177 15.999 > 1 7 O 0.22222222222222 0.77777777777778 0.17727165166177 15.999 > 1 8 O 0.55555555555556 0.77777777777778 0.17727165166177 15.999 > 1 9 O 0.88888888888889 0.77777777777778 0.17727165166177 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.67727165166177 15.999 > 1 11 O 0.55555555555556 0.11111111111111 0.67727165166177 15.999 > 1 12 O 0.88888888888889 0.11111111111111 0.67727165166177 15.999 > 1 13 O 0.22222222222222 0.44444444444444 0.67727165166177 15.999 > 1 14 O 0.55555555555556 0.44444444444444 0.67727165166177 15.999 > 1 15 O 0.88888888888889 0.44444444444444 0.67727165166177 15.999 > 1 16 O 0.22222222222222 0.77777777777778 0.67727165166177 15.999 > 1 17 O 0.55555555555556 0.77777777777778 0.67727165166177 15.999 > 1 18 O 0.88888888888889 0.77777777777778 0.67727165166177 15.999 > 1 19 O 0.11111111111111 0.22222222222222 0.32272834833823 15.999 > 19 20 O 0.44444444444444 0.22222222222222 0.32272834833823 15.999 > 19 21 O 0.77777777777778 0.22222222222222 0.32272834833823 15.999 > 19 22 O 0.11111111111111 0.55555555555556 0.32272834833823 15.999 > 19 23 O 0.44444444444444 0.55555555555556 0.32272834833823 15.999 > 19 24 O 0.77777777777778 0.55555555555556 0.32272834833823 15.999 > 19 25 O 0.11111111111111 0.88888888888889 0.32272834833823 15.999 > 19 26 O 0.44444444444444 0.88888888888889 0.32272834833823 15.999 > 19 27 O 0.77777777777778 0.88888888888889 0.32272834833823 15.999 > 19 28 O 0.11111111111111 0.22222222222222 0.82272834833823 15.999 > 19 29 O 0.44444444444444 0.22222222222222 0.82272834833823 15.999 > 19 30 O 0.77777777777778 0.22222222222222 0.82272834833823 15.999 > 19 31 O 0.11111111111111 0.55555555555556 0.82272834833823 15.999 > 19 32 O 0.44444444444444 0.55555555555556 0.82272834833823 15.999 > 19 33 O 0.77777777777778 0.55555555555556 0.82272834833823 15.999 > 19 34 O 0.11111111111111 0.88888888888889 0.82272834833823 15.999 > 19 35 O 0.44444444444444 0.88888888888889 0.82272834833823 15.999 > 19 36 O 0.77777777777778 0.88888888888889 0.82272834833823 15.999 > 19 37 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 37 38 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 37 39 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 37 40 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 37 41 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 37 42 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 37 43 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 37 44 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 37 45 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 37 46 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 37 47 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 37 48 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 37 49 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 37 50 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 37 51 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 37 52 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 37 53 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 37 54 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 37 55 Nd 0.22222222222222 0.11111111111111 0.37642124936176 144.242 > 55 56 Nd 0.55555555555556 0.11111111111111 0.37642124936176 144.242 > 55 57 Nd 0.88888888888889 0.11111111111111 0.37642124936176 144.242 > 55 58 Nd 0.22222222222222 0.44444444444444 0.37642124936176 144.242 > 55 59 Nd 0.55555555555556 0.44444444444444 0.37642124936176 144.242 > 55 60 Nd 0.88888888888889 0.44444444444444 0.37642124936176 144.242 > 55 61 Nd 0.22222222222222 0.77777777777778 0.37642124936176 144.242 > 55 62 Nd 0.55555555555556 0.77777777777778 0.37642124936176 144.242 > 55 63 Nd 0.88888888888889 0.77777777777778 0.37642124936176 144.242 > 55 64 Nd 0.22222222222222 0.11111111111111 0.87642124936176 144.242 > 55 65 Nd 0.55555555555556 0.11111111111111 0.87642124936176 144.242 > 55 66 Nd 0.88888888888889 0.11111111111111 0.87642124936176 144.242 > 55 67 Nd 0.22222222222222 0.44444444444444 0.87642124936176 144.242 > 55 68 Nd 0.55555555555556 0.44444444444444 0.87642124936176 144.242 > 55 69 Nd 0.88888888888889 0.44444444444444 0.87642124936176 144.242 > 55 70 Nd 0.22222222222222 0.77777777777778 0.87642124936176 144.242 > 55 71 Nd 0.55555555555556 0.77777777777778 0.87642124936176 144.242 > 55 72 Nd 0.88888888888889 0.77777777777778 0.87642124936176 144.242 > 55 73 Nd 0.11111111111111 0.22222222222222 0.12357875063824 144.242 > 73 74 Nd 0.44444444444444 0.22222222222222 0.12357875063824 144.242 > 73 75 Nd 0.77777777777778 0.22222222222222 0.12357875063824 144.242 > 73 76 Nd 0.11111111111111 0.55555555555556 0.12357875063824 144.242 > 73 77 Nd 0.44444444444444 0.55555555555556 0.12357875063824 144.242 > 73 78 Nd 0.77777777777778 0.55555555555556 0.12357875063824 144.242 > 73 79 Nd 0.11111111111111 0.88888888888889 0.12357875063824 144.242 > 73 80 Nd 0.44444444444444 0.88888888888889 0.12357875063824 144.242 > 73 81 Nd 0.77777777777778 0.88888888888889 0.12357875063824 144.242 > 73 82 Nd 0.11111111111111 0.22222222222222 0.62357875063824 144.242 > 73 83 Nd 0.44444444444444 0.22222222222222 0.62357875063824 144.242 > 73 84 Nd 0.77777777777778 0.22222222222222 0.62357875063824 144.242 > 73 85 Nd 0.11111111111111 0.55555555555556 0.62357875063824 144.242 > 73 86 Nd 0.44444444444444 0.55555555555556 0.62357875063824 144.242 > 73 87 Nd 0.77777777777778 0.55555555555556 0.62357875063824 144.242 > 73 88 Nd 0.11111111111111 0.88888888888889 0.62357875063824 144.242 > 73 89 Nd 0.44444444444444 0.88888888888889 0.62357875063824 144.242 > 73 90 Nd 0.77777777777778 0.88888888888889 0.62357875063824 144.242 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.8440301 -0.0000000 0.0000000 0.0000000 4.8440301 0.0000000 0.0000000 0.0000000 4.7339971 -------------------------- Born effective charges -------------------------- 1 O -2.7182307 0.0000000 0.0000000 0.0000000 -2.7182307 0.0000000 0.0000000 0.0000000 -2.4732811 2 O -2.7182307 0.0000000 0.0000000 0.0000000 -2.7182307 0.0000000 0.0000000 0.0000000 -2.4732811 3 O -2.6676023 0.0000000 0.0000000 0.0000000 -2.6676023 0.0000000 0.0000000 0.0000000 -2.4708171 4 Nd 4.0520319 -0.0000000 0.0000000 0.0000000 4.0520319 0.0000000 0.0000000 0.0000000 3.7086897 5 Nd 4.0520319 -0.0000000 0.0000000 0.0000000 4.0520319 0.0000000 0.0000000 0.0000000 3.7086897 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (zzz) -0.00000002 (zzz) -0.00000002 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 15 15 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.98, Number of G-points: 299, Lambda: 0.22 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/192) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 192 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 3.214 ( 0.000 0.000 0.000) 0.000 3.214 ( 0.000 0.000 0.000) 0.000 6.029 ( 0.000 0.000 0.000) 0.000 6.179 ( 0.000 0.000 0.000) 0.000 6.179 ( 0.000 0.000 0.000) 0.000 6.970 ( 0.000 0.000 0.000) 0.000 12.815 ( 0.000 0.000 0.000) 0.000 12.815 ( 0.000 0.000 0.000) 0.000 12.942 ( 0.000 0.000 0.000) 0.000 13.731 ( 0.000 0.000 0.000) 0.000 13.959 ( 0.000 0.000 0.000) 0.000 13.959 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/192) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( 18.431 10.641 -19.136) 28.621 0.621 ( 26.338 15.206 -14.588) 33.730 1.116 ( 47.255 27.283 16.254) 56.935 3.205 ( -0.544 -0.314 1.320) 1.462 3.334 ( 10.049 5.802 -6.026) 13.075 5.991 ( -3.233 -1.867 -0.037) 3.734 6.233 ( 4.497 2.597 0.501) 5.217 7.053 ( 7.059 4.075 0.383) 8.160 9.471 ( -6.171 -3.563 -0.800) 7.171 12.786 ( -2.564 -1.480 -0.464) 2.997 12.901 ( -4.343 -2.508 3.287) 5.996 12.961 ( -38.244 -22.080 -3.734) 44.318 13.942 ( -1.366 -0.789 0.485) 1.651 14.594 ( 27.671 15.976 -2.558) 32.054 17.416 ( -2.931 -1.692 3.412) 4.806 ======================= Grid point 2 (3/192) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( 18.390 10.617 -17.433) 27.474 1.215 ( 24.612 14.210 -14.280) 31.806 2.170 ( 42.566 24.575 18.270) 52.436 3.207 ( 1.158 0.669 2.371) 2.722 3.663 ( 17.941 10.358 -11.309) 23.602 5.881 ( -6.131 -3.540 -0.253) 7.084 6.377 ( 7.645 4.414 0.671) 8.853 7.289 ( 12.887 7.440 0.705) 14.897 9.262 ( -11.608 -6.702 -3.296) 13.804 12.038 ( -39.111 -22.581 -0.520) 45.164 12.690 ( -5.852 -3.379 -0.456) 6.773 12.786 ( -6.645 -3.836 -1.115) 7.753 13.904 ( -1.646 -0.951 0.635) 2.004 15.141 ( 19.339 11.165 -3.074) 22.541 17.316 ( -5.693 -3.287 6.530) 9.266 ======================= Grid point 3 (4/192) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( 17.752 10.249 -14.972) 25.384 1.759 ( 22.066 12.740 -14.013) 29.079 3.038 ( 30.793 17.778 20.971) 41.280 3.274 ( 4.695 2.711 2.935) 6.165 4.173 ( 26.282 15.174 -15.059) 33.879 5.713 ( -8.144 -4.702 -0.561) 9.420 6.575 ( 9.085 5.245 0.466) 10.500 7.622 ( 14.592 8.425 0.979) 16.878 8.944 ( -15.106 -8.722 -8.929) 19.596 11.184 ( -33.398 -19.283 1.064) 38.580 12.508 ( -9.852 -5.688 0.072) 11.377 12.598 ( -9.369 -5.409 -0.888) 10.855 13.878 ( -0.382 -0.221 0.401) 0.596 15.500 ( 11.827 6.829 -3.977) 14.224 17.153 ( -8.243 -4.759 9.346) 13.340 ======================= Grid point 4 (5/192) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( 15.999 9.237 -12.055) 22.060 2.240 ( 19.436 11.221 -14.123) 26.517 3.421 ( 7.648 4.416 2.953) 9.312 3.576 ( 16.025 9.252 21.323) 28.232 4.857 ( 30.475 17.595 -16.882) 39.029 5.522 ( -7.298 -4.214 1.312) 8.529 6.789 ( 9.173 5.296 0.125) 10.592 7.844 ( -0.461 -0.266 -2.611) 2.665 8.659 ( -4.893 -2.825 -12.152) 13.401 10.523 ( -23.001 -13.280 4.955) 27.018 12.237 ( -13.222 -7.633 0.625) 15.280 12.359 ( -10.984 -6.342 -0.334) 12.688 13.892 ( 1.584 0.914 0.113) 1.832 15.712 ( 6.898 3.982 -5.987) 9.964 16.936 ( -10.305 -5.949 11.921) 16.843 ======================= Grid point 5 (6/192) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.011 ( 12.846 7.417 -8.848) 17.272 2.666 ( 17.279 9.976 -15.007) 24.966 3.610 ( 8.139 4.699 2.494) 9.724 3.818 ( 5.299 3.059 22.854) 23.659 5.236 ( -3.492 -2.016 -19.006) 19.429 5.670 ( 24.687 14.253 3.930) 28.776 6.994 ( 8.269 4.774 -0.073) 9.548 7.536 ( -21.093 -12.178 -13.341) 27.770 8.784 ( 11.255 6.498 -3.192) 13.383 10.118 ( -12.199 -7.043 5.793) 15.231 11.913 ( -14.107 -8.145 0.761) 16.307 12.101 ( -10.783 -6.225 0.605) 12.466 13.946 ( 2.861 1.652 0.016) 3.304 15.842 ( 4.701 2.714 -8.937) 10.457 16.684 ( -11.117 -6.418 14.037) 19.022 ======================= Grid point 6 (7/192) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.259 ( 8.353 4.823 -5.416) 11.062 3.047 ( 15.531 8.967 -16.956) 24.680 3.778 ( 6.010 3.470 1.660) 7.135 3.835 ( -3.645 -2.104 24.594) 24.952 5.123 ( -4.093 -2.363 -11.813) 12.724 6.213 ( 19.345 11.169 -1.264) 22.374 7.046 ( -18.861 -10.890 -12.390) 25.057 7.164 ( 6.165 3.559 -0.069) 7.119 9.037 ( 9.364 5.407 1.919) 10.982 9.927 ( -5.063 -2.923 1.967) 6.169 11.611 ( -11.191 -6.461 0.519) 12.932 11.877 ( -8.041 -4.643 1.338) 9.381 14.014 ( 2.660 1.536 0.031) 3.071 15.945 ( 4.391 2.535 -11.936) 12.968 16.434 ( -10.047 -5.801 15.247) 19.159 ======================= Grid point 7 (8/192) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.391 ( 2.901 1.675 -1.825) 3.815 3.386 ( 13.513 7.801 -19.798) 25.207 3.669 ( -10.061 -5.809 23.023) 25.788 3.876 ( 2.186 1.262 0.581) 2.590 5.063 ( -1.197 -0.691 -4.550) 4.755 6.527 ( 7.342 4.239 -1.546) 8.618 6.727 ( -7.700 -4.446 -4.010) 9.753 7.267 ( 2.372 1.370 -0.014) 2.739 9.193 ( 3.625 2.093 1.956) 4.621 9.853 ( -1.547 -0.893 -0.499) 1.855 11.424 ( -4.335 -2.503 0.168) 5.009 11.746 ( -2.960 -1.709 0.770) 3.503 14.059 ( 1.073 0.619 0.021) 1.239 16.052 ( 4.738 2.735 -12.605) 13.741 16.231 ( -6.951 -4.013 13.733) 15.906 ======================= Grid point 16 (9/192) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 8.926 15.460 0.000) 17.852 1.205 ( 16.036 27.775 0.000) 32.072 1.867 ( 24.984 43.274 0.000) 49.968 3.328 ( 3.901 6.757 0.000) 7.802 3.428 ( 5.455 9.448 0.000) 10.910 5.917 ( -3.125 -5.413 0.000) 6.250 6.342 ( 4.531 7.849 0.000) 9.063 7.213 ( 6.722 11.642 0.000) 13.443 9.327 ( -6.079 -10.529 0.000) 12.158 12.283 ( -22.974 -39.792 0.000) 45.948 12.729 ( -2.591 -4.487 0.000) 5.181 12.822 ( -3.422 -5.927 0.000) 6.844 13.903 ( -1.279 -2.216 0.000) 2.559 15.027 ( 12.867 22.286 0.000) 25.733 17.346 ( -3.017 -5.226 0.000) 6.035 ======================= Grid point 17 (10/192) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 20.859 8.190 -9.519) 24.347 1.711 ( 11.735 25.995 -8.178) 29.671 2.707 ( 27.486 26.060 10.415) 39.282 3.415 ( -4.939 19.836 7.359) 21.726 3.804 ( 26.365 5.219 -12.313) 29.563 5.778 ( -5.736 -6.629 -0.237) 8.769 6.530 ( 6.152 10.250 0.228) 11.956 7.506 ( 11.385 13.843 0.536) 17.932 9.056 ( -10.793 -13.618 -3.578) 17.741 11.467 ( -27.226 -31.917 0.048) 41.952 12.598 ( -6.606 -5.862 -0.154) 8.833 12.667 ( -6.291 -7.800 -0.450) 10.031 13.868 ( -0.132 -1.951 0.287) 1.977 15.413 ( 10.004 13.786 -1.996) 17.150 17.209 ( -5.425 -7.193 4.579) 10.106 ======================= Grid point 18 (11/192) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( 20.847 6.776 -10.897) 24.480 2.148 ( 11.395 20.979 -10.353) 26.023 3.249 ( 15.257 7.941 7.593) 18.802 3.612 ( 1.717 23.790 14.407) 27.865 4.430 ( 34.152 11.833 -15.197) 39.209 5.595 ( -6.960 -6.709 -0.091) 9.668 6.746 ( 6.013 10.999 -0.030) 12.535 7.835 ( 7.921 12.407 0.577) 14.731 8.709 ( -10.288 -14.310 -9.624) 20.081 10.748 ( -22.498 -22.435 2.548) 31.875 12.377 ( -11.016 -7.372 0.035) 13.256 12.453 ( -8.502 -8.908 -0.104) 12.315 13.868 ( 1.563 -0.308 0.163) 1.601 15.656 ( 5.956 7.644 -3.987) 10.478 17.015 ( -7.481 -8.785 8.336) 14.235 ======================= Grid point 19 (12/192) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( 17.371 6.221 -9.755) 20.871 2.536 ( 12.193 15.511 -11.388) 22.780 3.509 ( 8.864 5.893 4.178) 11.435 3.861 ( 1.627 16.516 18.685) 24.991 5.102 ( 23.560 5.445 -21.975) 32.674 5.467 ( 3.363 0.755 7.065) 7.861 6.951 ( 5.308 9.615 -0.465) 10.993 7.807 ( -18.472 -3.566 -8.575) 20.675 8.619 ( 10.934 -0.570 -5.033) 12.050 10.258 ( -13.871 -11.768 4.929) 18.847 12.079 ( -13.759 -8.076 0.319) 15.957 12.201 ( -9.508 -9.217 0.584) 13.255 13.915 ( 2.892 1.762 0.047) 3.387 15.794 ( 3.990 3.624 -6.752) 8.640 16.778 ( -8.909 -9.571 11.397) 17.346 ======================= Grid point 20 (13/192) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.125 ( 12.293 4.753 -7.255) 15.045 2.890 ( 13.331 10.995 -12.834) 21.525 3.688 ( 5.545 3.262 4.896) 8.084 3.980 ( -4.247 12.196 19.504) 23.392 5.152 ( -2.778 -5.035 -15.132) 16.188 5.901 ( 25.514 8.006 0.486) 26.745 7.109 ( 2.724 4.305 -2.939) 5.881 7.351 ( -22.090 -4.814 -10.370) 24.874 8.881 ( 13.515 3.338 1.278) 13.980 10.011 ( -7.091 -2.660 2.932) 8.121 11.760 ( -13.224 -6.977 0.387) 14.956 11.952 ( -8.200 -8.560 1.361) 11.932 13.993 ( 2.767 3.269 0.073) 4.283 15.887 ( 4.122 1.435 -9.890) 10.810 16.524 ( -8.919 -9.243 13.534) 18.658 ======================= Grid point 21 (14/192) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.325 ( 6.575 2.067 -3.843) 7.891 3.222 ( 13.808 7.711 -14.900) 21.729 3.716 ( -3.162 -3.959 12.970) 13.924 4.002 ( -6.037 12.576 9.593) 16.930 5.077 ( -1.541 -1.824 -8.764) 9.084 6.322 ( 17.103 -0.076 -1.337) 17.156 6.890 ( -15.012 -4.004 -8.679) 17.797 7.275 ( 1.167 5.992 0.602) 6.134 9.102 ( 8.572 1.295 3.046) 9.188 9.919 ( -4.418 2.640 -0.455) 5.166 11.509 ( -8.583 -3.646 0.230) 9.328 11.764 ( -4.017 -6.594 1.393) 7.846 14.064 ( 1.040 3.568 0.086) 3.717 15.978 ( 5.372 0.707 -12.316) 13.455 16.295 ( -7.126 -7.870 14.241) 17.764 ======================= Grid point 22 (15/192) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.393 ( 0.714 -1.238 0.000) 1.429 3.493 ( 2.653 -4.595 0.000) 5.306 3.548 ( -1.328 2.301 -0.000) 2.657 4.019 ( -6.552 11.348 -0.000) 13.104 5.056 ( -0.032 0.056 0.000) 0.065 6.476 ( 4.997 -8.655 0.000) 9.993 6.727 ( -2.635 4.564 -0.000) 5.270 7.320 ( -1.805 3.127 0.000) 3.611 9.187 ( 1.452 -2.514 0.000) 2.903 9.894 ( -2.854 4.943 0.000) 5.708 11.412 ( -0.691 1.196 0.000) 1.381 11.694 ( 1.975 -3.421 -0.000) 3.951 14.092 ( -1.501 2.599 -0.000) 3.001 16.070 ( 1.189 -2.059 0.000) 2.377 16.150 ( 1.629 -2.822 -0.000) 3.258 ======================= Grid point 33 (16/192) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 9.914 17.172 0.000) 19.828 2.171 ( 11.401 19.747 0.000) 22.802 3.144 ( 10.014 17.344 0.000) 20.027 3.877 ( 7.009 12.139 0.000) 14.017 4.025 ( 16.786 29.074 0.000) 33.571 5.623 ( -4.873 -8.440 0.000) 9.746 6.757 ( 6.665 11.544 0.000) 13.330 7.828 ( 10.021 17.357 0.000) 20.043 8.726 ( -10.830 -18.759 0.000) 21.661 10.834 ( -16.863 -29.208 0.000) 33.727 12.445 ( -5.545 -9.604 0.000) 11.090 12.478 ( -6.253 -10.831 0.000) 12.507 13.848 ( 0.153 0.265 0.000) 0.306 15.647 ( 5.220 9.040 0.000) 10.439 17.033 ( -5.833 -10.102 0.000) 11.665 ======================= Grid point 34 (17/192) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.602 ( 14.568 12.295 -4.803) 19.658 2.521 ( 8.768 15.737 -4.281) 18.516 3.437 ( 8.329 10.296 2.310) 13.443 4.061 ( -1.139 19.416 11.864) 22.782 4.701 ( 28.095 15.030 -12.221) 34.126 5.466 ( -3.500 -4.986 1.231) 6.215 6.971 ( 4.799 10.226 -0.387) 11.303 8.088 ( -9.056 9.658 -2.119) 13.408 8.401 ( 5.065 -13.359 -2.974) 14.593 10.346 ( -11.987 -16.167 1.814) 20.208 12.206 ( -10.422 -9.742 -0.964) 14.298 12.244 ( -7.373 -11.699 1.309) 13.890 13.884 ( 2.573 2.282 0.033) 3.440 15.779 ( 2.624 4.302 -2.729) 5.730 16.810 ( -7.208 -11.369 4.610) 14.229 ======================= Grid point 35 (18/192) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.956 ( 13.389 8.341 -6.204) 16.950 2.809 ( 9.105 11.301 -6.225) 15.791 3.647 ( 5.373 7.035 2.854) 9.301 4.211 ( -3.995 17.848 16.223) 24.448 5.078 ( 6.232 -5.281 -18.147) 19.901 5.583 ( 17.626 8.782 4.076) 20.110 7.121 ( 2.539 6.380 -1.950) 7.138 7.699 ( -23.257 -7.274 -8.025) 25.655 8.649 ( 16.226 3.689 2.188) 16.784 10.098 ( -5.803 -3.345 1.797) 6.935 11.908 ( -12.212 -9.002 -0.773) 15.191 11.991 ( -7.831 -11.517 1.936) 14.061 13.976 ( 3.650 4.402 0.104) 5.719 15.844 ( 2.168 1.242 -6.067) 6.561 16.562 ( -7.657 -11.562 8.426) 16.227 ======================= Grid point 36 (19/192) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.219 ( 8.944 4.623 -5.034) 11.256 3.078 ( 11.052 7.403 -7.683) 15.361 3.736 ( -0.739 1.030 5.401) 5.548 4.275 ( -7.718 16.358 13.920) 22.823 5.063 ( 0.786 -3.328 -12.812) 13.260 5.995 ( 19.238 1.421 -0.008) 19.290 7.112 ( -11.124 -1.513 -10.295) 15.232 7.355 ( -6.573 2.112 1.779) 7.130 8.933 ( 12.224 2.217 3.447) 12.893 10.037 ( -3.693 5.362 -0.565) 6.535 11.628 ( -10.107 -6.424 -0.366) 11.982 11.759 ( -5.453 -10.488 2.086) 12.004 14.083 ( 2.362 5.629 0.208) 6.108 15.896 ( 3.742 -0.374 -9.156) 9.898 16.322 ( -6.738 -10.517 10.868) 16.557 ======================= Grid point 37 (20/192) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.354 ( 3.307 0.983 -1.910) 3.943 3.334 ( 10.999 2.997 -7.554) 13.676 3.643 ( -6.764 -3.171 7.353) 10.482 4.295 ( -8.524 16.057 4.598) 18.752 5.058 ( 0.197 -0.093 -4.637) 4.642 6.233 ( 11.627 -8.127 -0.395) 14.191 6.891 ( -10.228 4.053 -4.250) 11.794 7.365 ( 0.209 2.455 1.126) 2.710 9.100 ( 5.939 -1.350 1.785) 6.346 10.040 ( -4.983 9.199 -0.982) 10.508 11.455 ( -4.048 -2.172 -0.085) 4.594 11.614 ( 0.156 -8.065 1.018) 8.130 14.155 ( -0.778 5.240 0.119) 5.298 15.975 ( 6.008 -0.882 -10.329) 11.982 16.128 ( -4.203 -8.359 10.922) 14.382 ======================= Grid point 49 (21/192) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.873 ( 7.987 13.834 0.000) 15.974 2.789 ( 6.536 11.320 0.000) 13.071 3.636 ( 5.052 8.749 0.000) 10.103 4.382 ( 7.277 12.604 0.000) 14.554 4.935 ( 2.964 5.133 0.000) 5.928 5.485 ( 5.231 9.060 0.000) 10.462 7.133 ( 3.352 5.806 0.000) 6.704 7.909 ( -11.482 -19.888 0.000) 22.964 8.483 ( 8.147 14.111 0.000) 16.294 10.133 ( -2.772 -4.801 0.000) 5.544 11.984 ( -7.683 -13.307 0.000) 15.365 11.990 ( -6.957 -12.049 0.000) 13.913 13.964 ( 3.155 5.465 0.000) 6.310 15.833 ( 0.791 1.370 0.000) 1.581 16.568 ( -7.114 -12.321 0.000) 14.227 ======================= Grid point 50 (22/192) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.132 ( 7.987 8.668 -2.513) 12.052 2.997 ( 6.853 7.809 -2.173) 10.615 3.754 ( 0.941 2.652 1.512) 3.194 4.560 ( -3.732 16.237 11.525) 20.258 4.971 ( 4.418 -4.255 -11.944) 13.427 5.750 ( 11.834 6.788 0.892) 13.671 7.208 ( -0.248 2.899 -3.458) 4.520 7.517 ( -13.213 -10.214 -0.524) 16.708 8.765 ( 10.641 7.376 1.882) 13.084 10.128 ( 0.360 5.894 -0.316) 5.913 11.704 ( -8.768 -12.160 -1.121) 15.033 11.756 ( -6.638 -10.621 1.901) 12.668 14.091 ( 3.821 6.824 0.132) 7.822 15.850 ( 1.091 -0.311 -3.560) 3.737 16.325 ( -6.633 -11.643 4.214) 14.047 ======================= Grid point 51 (23/192) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.308 ( 4.595 4.047 -2.314) 6.546 3.198 ( 8.699 4.996 -3.294) 10.559 3.708 ( -4.781 -4.043 3.318) 7.086 4.610 ( -7.961 16.205 8.265) 19.856 5.029 ( 3.614 -0.086 -8.720) 9.440 5.962 ( 10.549 -4.350 0.334) 11.416 7.120 ( -10.751 2.591 -7.213) 13.203 7.362 ( 0.665 -1.358 4.043) 4.317 8.977 ( 7.616 2.014 1.811) 8.084 10.218 ( -1.838 12.185 -1.179) 12.379 11.463 ( -4.090 -11.654 -0.126) 12.351 11.568 ( -4.252 -6.721 1.260) 8.052 14.211 ( 1.498 6.721 0.209) 6.889 15.879 ( 3.374 -1.100 -6.518) 7.422 16.115 ( -4.833 -9.661 6.957) 12.849 ======================= Grid point 52 (24/192) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.369 ( -0.265 0.459 0.000) 0.530 3.341 ( 1.024 -1.773 0.000) 2.047 3.597 ( 0.746 -1.293 -0.000) 1.493 4.623 ( -9.099 15.760 -0.000) 18.198 5.063 ( -0.119 0.206 0.000) 0.238 6.030 ( 6.255 -10.834 0.000) 12.510 7.029 ( -5.007 8.672 -0.000) 10.013 7.373 ( 0.804 -1.393 0.000) 1.609 9.056 ( 1.604 -2.778 0.000) 3.207 10.270 ( -7.435 12.878 0.000) 14.870 11.362 ( 4.987 -8.637 -0.000) 9.973 11.494 ( 1.329 -2.302 0.000) 2.658 14.261 ( -2.802 4.854 -0.000) 5.604 15.938 ( 2.118 -3.669 -0.000) 4.236 15.987 ( 2.395 -4.147 0.000) 4.789 ======================= Grid point 66 (25/192) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.286 ( 3.635 6.296 0.000) 7.270 3.145 ( 4.274 7.402 0.000) 8.547 3.729 ( -2.944 -5.098 0.000) 5.887 4.827 ( 4.935 8.548 0.000) 9.871 4.942 ( 1.509 2.614 0.000) 3.018 5.837 ( 1.131 1.959 0.000) 2.262 7.258 ( 0.970 1.680 0.000) 1.940 7.327 ( -4.157 -7.200 0.000) 8.314 8.913 ( 3.770 6.530 0.000) 7.540 10.304 ( 6.125 10.608 0.000) 12.249 11.427 ( -8.216 -14.230 0.000) 16.431 11.579 ( -4.112 -7.122 0.000) 8.224 14.232 ( 3.825 6.626 0.000) 7.651 15.844 ( -0.012 -0.021 0.000) 0.024 16.107 ( -5.560 -9.631 0.000) 11.121 ======================= Grid point 67 (26/192) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.373 ( 1.236 2.272 -0.400) 2.617 3.299 ( 4.946 5.511 -0.829) 7.451 3.585 ( -4.148 -7.584 0.923) 8.693 4.896 ( -5.427 11.393 3.295) 13.043 5.043 ( 3.804 0.906 -3.546) 5.278 5.849 ( 3.230 -5.745 0.208) 6.594 7.198 ( -5.848 4.307 -2.517) 7.686 7.318 ( 3.083 -2.521 2.062) 4.485 9.006 ( 2.319 0.868 0.277) 2.491 10.506 ( -0.533 15.983 -0.392) 15.997 11.177 ( -0.867 -15.862 0.243) 15.888 11.478 ( -1.470 -2.827 0.113) 3.189 14.333 ( 0.483 4.790 0.055) 4.815 15.861 ( 2.437 -0.521 -2.577) 3.585 15.951 ( -2.842 -6.284 2.610) 7.374 ======================= Grid point 82 (27/192) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.396 ( -0.000 -0.000 0.000) 0.000 3.429 ( -3.683 -6.378 0.000) 7.365 3.429 ( 3.683 6.378 0.000) 7.365 5.037 ( -1.287 -2.229 0.000) 2.574 5.037 ( 1.287 2.229 0.000) 2.574 5.781 ( -0.000 -0.000 0.000) 0.000 7.269 ( -1.318 -2.283 0.000) 2.636 7.269 ( 1.318 2.283 0.000) 2.636 9.014 ( -0.000 -0.000 0.000) 0.000 10.843 ( -8.497 -14.718 0.000) 16.995 10.843 ( 8.497 14.718 0.000) 16.995 11.449 ( -0.000 -0.000 0.000) 0.000 14.384 ( -0.000 -0.000 0.000) 0.000 15.870 ( -0.923 -1.600 0.000) 1.847 15.870 ( 0.923 1.600 0.000) 1.847 ======================= Grid point 241 (28/192) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 0.000 0.000 30.311) 30.311 0.655 ( 0.000 0.000 30.311) 30.311 0.948 ( 0.000 0.000 44.702) 44.702 3.176 ( 0.000 0.000 -3.657) 3.657 3.176 ( 0.000 -0.000 -3.657) 3.657 5.888 ( 0.000 0.000 -13.135) 13.135 6.186 ( 0.000 -0.000 0.670) 0.670 6.186 ( 0.000 0.000 0.670) 0.670 12.465 ( -0.000 0.000 1.205) 1.205 12.774 ( 0.000 0.000 -3.660) 3.660 12.774 ( 0.000 0.000 -3.660) 3.660 12.951 ( -0.000 0.000 0.938) 0.938 13.989 ( 0.000 0.000 2.550) 2.550 13.989 ( 0.000 -0.000 2.550) 2.550 15.745 ( 0.000 -0.000 0.556) 0.556 ======================= Grid point 242 (29/192) ======================= q-point: ( 0.07 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 1.652 0.954 23.746) 23.823 0.677 ( 8.223 4.747 23.312) 25.172 1.667 ( 41.492 23.955 29.602) 56.318 3.196 ( 0.729 0.421 -2.140) 2.300 3.231 ( 5.310 3.066 -3.879) 7.255 5.850 ( -2.812 -1.623 -12.669) 13.078 6.248 ( 4.638 2.678 0.834) 5.420 6.540 ( 21.117 12.192 -19.861) 31.448 10.299 ( -65.371 -37.742 35.137) 83.261 12.735 ( -2.840 -1.639 -3.996) 5.169 12.820 ( -13.184 -7.612 0.254) 15.226 13.275 ( -24.552 -14.175 17.888) 33.522 13.981 ( -1.020 -0.589 2.911) 3.141 14.475 ( 34.546 19.945 -7.947) 40.674 16.664 ( 37.366 21.573 -40.018) 58.847 ======================= Grid point 243 (30/192) ======================= q-point: ( 0.13 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 13.808 7.972 7.387) 17.572 1.041 ( 19.909 11.494 2.937) 23.175 2.659 ( 42.669 24.635 23.072) 54.404 3.225 ( 2.087 1.205 -0.697) 2.508 3.434 ( 11.894 6.867 -7.964) 15.876 5.759 ( -5.007 -2.891 -11.005) 12.431 6.391 ( 7.448 4.300 0.579) 8.620 7.001 ( 18.921 10.924 -21.314) 30.523 9.252 ( -33.490 -19.335 0.173) 38.671 12.206 ( -33.797 -19.513 13.821) 41.401 12.639 ( -5.602 -3.234 -4.067) 7.641 12.898 ( -10.398 -6.003 10.133) 15.711 13.947 ( -1.676 -0.968 3.130) 3.680 15.093 ( 20.200 11.663 -1.599) 23.380 17.135 ( 8.265 4.772 -19.451) 21.667 ======================= Grid point 244 (31/192) ======================= q-point: ( 0.20 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 17.271 9.971 -0.573) 19.951 1.518 ( 20.260 11.697 -5.650) 24.066 3.306 ( 5.053 2.917 0.168) 5.837 3.575 ( 31.140 17.979 27.999) 45.573 3.789 ( 22.006 12.705 -21.116) 33.039 5.628 ( -5.755 -3.322 -7.365) 9.920 6.582 ( 8.800 5.081 0.224) 10.164 7.442 ( 18.837 10.876 -17.122) 27.682 8.544 ( -28.593 -16.508 -23.031) 40.256 11.453 ( -29.490 -17.026 20.729) 39.865 12.469 ( -9.095 -5.251 -3.515) 11.075 12.658 ( -10.823 -6.249 5.312) 13.579 13.915 ( -0.841 -0.486 2.853) 3.014 15.449 ( 10.911 6.299 -0.929) 12.633 17.193 ( -1.712 -0.989 -5.105) 5.475 ======================= Grid point 245 (32/192) ======================= q-point: ( 0.27 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 16.956 9.790 -3.303) 19.856 1.964 ( 17.917 10.344 -9.943) 22.954 3.455 ( 7.490 4.324 0.334) 8.655 4.006 ( 13.390 7.731 10.230) 18.539 4.457 ( 24.773 14.303 -12.343) 31.155 5.549 ( 1.568 0.905 0.466) 1.869 6.792 ( 9.067 5.235 0.120) 10.470 7.686 ( -12.649 -7.303 -10.890) 18.219 8.092 ( 4.597 2.654 -35.898) 36.288 10.863 ( -21.218 -12.250 23.197) 33.740 12.217 ( -12.385 -7.150 -2.357) 14.494 12.391 ( -12.021 -6.941 2.384) 14.084 13.916 ( 0.966 0.558 2.001) 2.291 15.623 ( 4.595 2.653 -2.494) 5.863 17.095 ( -6.301 -3.638 2.828) 7.806 ======================= Grid point 246 (33/192) ======================= q-point: ( 0.33 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( 14.543 8.396 -3.832) 17.224 2.349 ( 15.280 8.822 -13.326) 22.111 3.636 ( 7.626 4.403 0.017) 8.806 4.272 ( 8.961 5.173 13.921) 17.345 4.719 ( -0.399 -0.231 -22.658) 22.662 5.820 ( 19.885 11.481 7.935) 24.294 6.997 ( 8.378 4.837 0.339) 9.680 7.179 ( -21.667 -12.509 -18.786) 31.287 8.446 ( 16.908 9.762 -24.082) 31.002 10.462 ( -13.480 -7.783 22.857) 27.653 11.910 ( -13.503 -7.796 -0.983) 15.623 12.110 ( -11.862 -6.849 -0.475) 13.705 13.956 ( 2.308 1.333 0.875) 2.805 15.689 ( 1.603 0.925 -5.507) 5.810 16.918 ( -8.521 -4.920 7.734) 12.516 ======================= Grid point 247 (34/192) ======================= q-point: ( 0.40 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.165 ( 10.620 6.131 -3.103) 12.649 2.677 ( 13.037 7.527 -16.661) 22.454 3.790 ( 5.256 3.034 -0.555) 6.094 4.327 ( -6.425 -3.709 19.949) 21.284 4.704 ( 3.684 2.127 -25.450) 25.803 6.279 ( 16.810 9.705 5.990) 20.314 6.796 ( -10.115 -5.840 -9.772) 15.229 7.170 ( 6.295 3.634 0.624) 7.295 8.776 ( 10.681 6.166 -21.156) 24.488 10.229 ( -6.695 -3.865 21.626) 22.966 11.619 ( -10.863 -6.272 0.231) 12.546 11.856 ( -9.673 -5.585 -3.766) 11.787 14.012 ( 2.247 1.297 -0.159) 2.599 15.720 ( 1.482 0.856 -9.077) 9.237 16.714 ( -8.734 -5.043 10.785) 14.766 ======================= Grid point 248 (35/192) ======================= q-point: ( 0.47 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.356 ( 5.684 3.282 -1.348) 6.701 2.956 ( 10.857 6.269 -20.027) 23.628 3.868 ( 1.258 0.726 -1.307) 1.954 4.064 ( -13.937 -8.046 11.802) 19.956 4.853 ( 7.427 4.288 -12.666) 15.296 6.543 ( 7.139 4.122 2.270) 8.550 6.727 ( 2.270 1.311 4.326) 5.058 7.275 ( 2.409 1.391 0.742) 2.879 8.924 ( 2.056 1.187 -19.877) 20.018 10.137 ( -1.848 -1.067 20.133) 20.246 11.436 ( -4.363 -2.519 0.927) 5.122 11.682 ( -4.769 -2.754 -6.913) 8.838 14.050 ( 0.884 0.511 -0.801) 1.298 15.775 ( 3.549 2.049 -12.154) 12.826 16.523 ( -7.614 -4.396 12.376) 15.181 ======================= Grid point 249 (36/192) ======================= q-point: (-0.47 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.426 ( 0.330 0.190 1.374) 1.426 3.166 ( 6.378 3.682 -23.539) 24.664 3.735 ( -13.375 -7.722 11.797) 19.435 3.845 ( -3.206 -1.851 -2.245) 4.329 5.021 ( 6.838 3.948 -7.248) 10.718 6.629 ( -4.301 -2.483 7.500) 8.996 6.852 ( 12.283 7.092 6.940) 15.790 7.275 ( -2.346 -1.355 0.769) 2.816 8.892 ( -4.080 -2.356 -18.845) 19.425 10.108 ( -1.158 -0.668 16.403) 16.457 11.430 ( 3.805 2.197 0.690) 4.448 11.658 ( 3.086 1.782 -7.190) 8.025 14.050 ( -0.941 -0.543 -0.831) 1.368 15.895 ( 6.937 4.005 -14.068) 16.188 16.360 ( -6.481 -3.742 12.760) 14.792 ======================= Grid point 250 (37/192) ======================= q-point: (-0.40 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.373 ( -4.801 -2.772 4.976) 7.449 3.158 ( -8.934 -5.158 -15.730) 18.811 3.527 ( -3.008 -1.737 4.451) 5.646 3.724 ( -6.960 -4.019 -3.298) 8.688 5.166 ( 5.627 3.248 -6.131) 8.933 6.358 ( -17.805 -10.280 11.065) 23.348 7.173 ( -6.198 -3.578 0.736) 7.194 7.242 ( 19.076 11.014 4.609) 22.504 8.760 ( -7.075 -4.085 -17.805) 19.590 10.094 ( 1.197 0.691 12.279) 12.356 11.599 ( 10.311 5.953 -0.505) 11.917 11.821 ( 10.359 5.981 -3.516) 12.468 14.011 ( -2.223 -1.283 -0.202) 2.575 16.092 ( 9.124 5.268 -13.320) 16.983 16.219 ( -5.162 -2.981 10.575) 12.139 ======================= Grid point 251 (38/192) ======================= q-point: (-0.33 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.209 ( -9.135 -5.274 9.263) 14.038 2.842 ( -16.278 -9.398 -2.743) 18.996 3.478 ( -3.991 -2.304 -5.340) 7.054 3.536 ( -8.838 -5.103 -4.279) 11.066 5.269 ( 1.972 1.139 -10.664) 10.904 5.856 ( -23.138 -13.359 16.382) 31.340 6.999 ( -8.517 -4.917 0.451) 9.845 7.647 ( 13.411 7.743 -4.717) 16.188 8.578 ( -7.372 -4.256 -17.390) 19.361 10.242 ( 12.918 7.458 14.061) 20.500 11.881 ( 13.357 7.711 -2.058) 15.560 12.105 ( 13.416 7.746 0.961) 15.522 13.956 ( -2.335 -1.348 0.840) 2.824 16.054 ( -6.804 -3.928 10.832) 13.381 16.364 ( 11.541 6.663 -15.320) 20.305 ======================= Grid point 252 (39/192) ======================= q-point: (-0.27 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( -12.290 -7.095 13.929) 19.885 2.429 ( -19.225 -11.099 0.857) 22.215 3.278 ( -13.912 -8.032 -4.414) 16.659 3.335 ( -7.982 -4.609 -5.012) 10.492 5.023 ( -24.653 -14.233 -2.108) 28.545 5.567 ( 0.862 0.498 6.544) 6.619 6.787 ( -9.565 -5.523 -0.064) 11.045 7.727 ( -7.883 -4.551 -14.637) 17.236 8.550 ( 7.193 4.153 -17.355) 19.240 10.708 ( 26.395 15.239 18.956) 35.892 12.194 ( 12.995 7.503 -3.232) 15.350 12.418 ( 13.095 7.561 4.598) 15.805 13.912 ( -1.287 -0.743 1.822) 2.351 15.873 ( -9.041 -5.220 9.174) 13.898 16.628 ( 10.612 6.127 -16.353) 20.435 ======================= Grid point 253 (40/192) ======================= q-point: (-0.20 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( -14.168 -8.180 18.628) 24.792 1.941 ( -22.973 -13.263 0.494) 26.532 2.815 ( -25.695 -14.835 1.740) 29.721 3.185 ( -4.606 -2.659 -5.388) 7.571 4.402 ( -26.287 -15.177 6.338) 31.008 5.660 ( 5.155 2.976 -5.066) 7.816 6.565 ( -9.330 -5.387 -0.451) 10.783 7.399 ( -17.423 -10.059 -18.927) 27.622 8.854 ( 17.369 10.028 -13.618) 24.243 11.417 ( 33.448 19.311 19.290) 43.172 12.466 ( 10.108 5.836 -3.667) 12.235 12.702 ( 11.237 6.487 7.748) 15.112 13.900 ( 0.344 0.198 2.331) 2.365 15.617 ( -13.505 -7.797 6.987) 17.088 16.834 ( 6.630 3.828 -19.237) 20.704 ======================= Grid point 254 (41/192) ======================= q-point: (-0.13 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( -14.929 -8.619 23.094) 28.818 1.353 ( -27.716 -16.002 -2.626) 32.111 2.131 ( -31.599 -18.244 15.304) 39.567 3.126 ( -0.624 -0.360 -5.328) 5.377 3.837 ( -22.158 -12.793 4.448) 25.970 5.774 ( 4.362 2.518 -9.948) 11.150 6.366 ( -7.508 -4.335 -0.379) 8.678 6.982 ( -18.166 -10.488 -21.563) 30.083 9.356 ( 27.352 15.792 2.873) 31.713 12.210 ( 33.313 19.233 12.834) 40.551 12.655 ( 6.094 3.519 -3.565) 7.889 12.946 ( 10.352 5.977 12.169) 17.058 13.924 ( 1.578 0.911 2.373) 2.992 15.218 ( -21.546 -12.440 3.809) 25.170 16.897 ( -2.721 -1.571 -27.768) 27.945 ======================= Grid point 255 (42/192) ======================= q-point: (-0.07 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( -24.267 -14.011 5.621) 28.580 0.963 ( -14.522 -8.384 27.239) 31.987 1.422 ( -28.059 -16.200 32.351) 45.786 3.141 ( 1.483 0.856 -4.767) 5.066 3.386 ( -15.875 -9.166 -1.514) 18.394 5.855 ( 2.490 1.437 -12.367) 12.697 6.229 ( -4.031 -2.327 0.126) 4.656 6.540 ( -20.338 -11.742 -19.194) 30.330 10.314 ( 63.388 36.597 35.161) 81.201 12.752 ( 2.407 1.390 -3.462) 4.440 12.811 ( 13.986 8.075 0.458) 16.156 13.286 ( 20.781 11.998 16.691) 29.230 13.964 ( 1.575 0.909 2.348) 2.970 14.563 ( -36.833 -21.265 -5.390) 42.871 16.566 ( -30.886 -17.832 -41.614) 54.805 ======================= Grid point 257 (43/192) ======================= q-point: ( 0.07 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( -13.638 21.837 24.769) 35.726 1.067 ( 5.363 32.039 -3.670) 32.691 2.179 ( 36.521 26.398 21.844) 50.078 3.210 ( 8.377 1.187 -7.313) 11.183 3.501 ( -7.363 21.294 3.268) 22.767 5.792 ( -2.923 -4.126 -11.355) 12.431 6.345 ( 5.338 7.181 0.253) 8.951 6.873 ( 11.340 18.402 -22.214) 30.995 9.506 ( -22.918 -33.603 9.660) 41.806 12.409 ( -18.142 -31.577 9.676) 37.681 12.688 ( -3.324 -4.208 -3.521) 6.415 12.988 ( -8.671 -10.950 13.486) 19.415 13.933 ( -0.381 -2.650 2.620) 3.746 15.026 ( 9.755 26.912 -0.350) 28.627 16.968 ( 13.488 5.873 -28.035) 31.661 ======================= Grid point 258 (44/192) ======================= q-point: ( 0.13 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 3.283 19.067 14.665) 24.277 1.492 ( 7.865 28.366 -8.299) 30.584 3.009 ( 29.803 11.577 13.126) 34.562 3.474 ( 17.798 12.542 -11.710) 24.722 3.642 ( 0.308 21.734 8.921) 23.496 5.676 ( -4.710 -5.237 -9.095) 11.504 6.534 ( 6.241 9.673 0.112) 11.512 7.278 ( 15.091 16.179 -19.610) 29.564 8.832 ( -24.731 -20.878 -14.163) 35.328 11.699 ( -24.337 -29.081 18.591) 42.232 12.555 ( -6.495 -5.545 -3.647) 9.286 12.752 ( -8.468 -8.648 7.083) 14.024 13.904 ( 0.096 -2.382 2.878) 3.737 15.396 ( 7.549 15.753 0.268) 17.471 17.122 ( 5.453 -5.508 -11.485) 13.855 ======================= Grid point 259 (45/192) ======================= q-point: ( 0.20 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 12.030 15.026 5.863) 20.121 1.898 ( 9.144 22.449 -10.721) 26.504 3.368 ( 9.308 5.267 2.827) 11.062 3.893 ( 12.252 9.092 -4.045) 15.785 4.153 ( 26.447 25.086 4.492) 36.728 5.546 ( -3.118 -4.679 -4.615) 7.274 6.744 ( 5.993 10.391 -0.167) 11.996 7.702 ( 12.592 14.498 -13.192) 23.298 8.212 ( -22.389 -15.304 -30.644) 40.921 11.050 ( -19.624 -22.073 22.099) 36.888 12.345 ( -10.201 -7.321 -2.915) 12.890 12.503 ( -9.867 -9.187 3.706) 13.982 13.898 ( 1.166 -0.611 2.513) 2.837 15.606 ( 3.135 8.092 -0.870) 8.722 17.088 ( -0.260 -8.953 -1.442) 9.072 ======================= Grid point 260 (46/192) ======================= q-point: ( 0.27 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( 13.575 11.801 1.380) 18.041 2.260 ( 9.685 16.850 -12.785) 23.263 3.564 ( 6.988 6.269 0.682) 9.413 4.188 ( 10.323 9.560 2.215) 14.243 4.677 ( 8.837 8.102 -9.281) 15.161 5.586 ( 13.073 2.838 4.322) 14.058 6.940 ( 5.089 8.008 -0.703) 9.514 7.509 ( -25.511 -6.905 -18.113) 32.040 8.255 ( 17.046 11.165 -24.859) 32.143 10.581 ( -12.923 -14.910 22.189) 29.693 12.062 ( -12.713 -8.340 -1.788) 15.309 12.227 ( -10.778 -9.312 1.001) 14.279 13.934 ( 2.270 1.640 1.621) 3.236 15.688 ( 0.440 3.231 -3.347) 4.673 16.953 ( -3.893 -10.043 4.808) 11.795 ======================= Grid point 261 (47/192) ======================= q-point: ( 0.33 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.041 ( 11.536 8.758 -0.289) 14.486 2.578 ( 9.846 12.632 -15.092) 22.006 3.729 ( 5.423 4.155 -0.453) 6.847 4.408 ( 1.569 8.298 15.955) 18.052 4.690 ( -2.703 -1.581 -23.651) 23.858 5.991 ( 22.706 5.080 6.182) 24.075 6.947 ( -10.993 -5.387 -11.897) 17.070 7.208 ( -3.886 10.159 -1.971) 11.054 8.642 ( 13.704 9.467 -20.260) 26.228 10.293 ( -7.097 -8.049 20.475) 23.116 11.757 ( -12.313 -7.331 -0.636) 14.344 11.952 ( -9.829 -8.910 -1.907) 13.402 14.000 ( 2.136 3.306 0.573) 3.977 15.710 ( 0.322 0.950 -6.687) 6.762 16.765 ( -5.623 -9.921 8.854) 14.438 ======================= Grid point 262 (48/192) ======================= q-point: ( 0.40 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.283 ( 7.613 5.640 0.002) 9.475 2.860 ( 9.495 9.933 -17.723) 22.426 3.814 ( 2.148 -1.735 -0.832) 2.884 4.304 ( -14.824 2.365 12.410) 19.477 4.771 ( 7.278 4.528 -16.890) 18.941 6.358 ( 15.874 -1.110 3.746) 16.348 6.754 ( -5.268 1.475 -3.301) 6.389 7.301 ( 0.480 7.666 1.818) 7.893 8.889 ( 5.750 4.919 -18.475) 19.964 10.161 ( -2.628 -2.113 18.889) 19.188 11.516 ( -8.045 -3.999 0.322) 8.990 11.724 ( -6.185 -7.477 -5.328) 11.070 14.062 ( 0.521 3.694 -0.283) 3.742 15.737 ( 2.231 0.838 -10.000) 10.280 16.571 ( -5.494 -8.916 11.273) 15.387 ======================= Grid point 263 (49/192) ======================= q-point: ( 0.47 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.414 ( 2.642 2.624 1.862) 4.163 3.100 ( 7.422 7.425 -20.688) 23.199 3.739 ( -3.965 -10.207 2.496) 11.231 4.083 ( -14.364 6.869 4.701) 16.602 4.947 ( 6.801 4.999 -8.765) 12.168 6.527 ( 8.027 -7.628 4.209) 11.846 6.787 ( 3.961 7.304 5.398) 9.909 7.341 ( -2.805 3.777 1.959) 5.096 8.940 ( -2.372 0.394 -17.378) 17.543 10.130 ( -1.287 0.753 16.627) 16.694 11.420 ( -0.696 0.812 0.675) 1.264 11.612 ( 0.730 -4.147 -7.621) 8.707 14.085 ( -1.725 2.782 -0.667) 3.340 15.818 ( 5.482 2.245 -12.410) 13.752 16.401 ( -4.543 -7.480 12.344) 15.132 ======================= Grid point 265 (50/192) ======================= q-point: (-0.47 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.425 ( -2.788 -0.284 5.058) 5.783 3.206 ( -1.946 -2.061 -19.459) 19.664 3.558 ( -3.716 -4.573 3.575) 6.893 3.921 ( -13.052 6.325 -0.423) 14.510 5.102 ( 5.795 4.033 -5.306) 8.832 6.428 ( -5.680 -15.777 7.744) 18.470 7.064 ( 14.566 12.975 6.439) 20.543 7.279 ( -6.541 0.731 1.281) 6.706 8.840 ( -6.857 -3.205 -16.173) 17.857 10.107 ( -1.844 0.704 12.249) 12.407 11.507 ( 6.810 5.293 0.087) 8.626 11.682 ( 9.207 0.594 -5.883) 10.942 14.059 ( -3.419 1.181 -0.393) 3.638 15.976 ( 8.935 3.847 -13.312) 16.488 16.260 ( -3.954 -5.694 11.980) 13.841 ======================= Grid point 266 (51/192) ======================= q-point: (-0.40 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.311 ( -7.930 -3.756 9.382) 12.846 2.985 ( -12.048 -10.751 -6.939) 17.576 3.533 ( -2.058 2.281 -5.843) 6.601 3.739 ( -13.996 4.625 -3.880) 15.243 5.230 ( 4.667 3.107 -6.043) 8.243 6.038 ( -17.223 -20.141 11.809) 29.013 7.142 ( -9.246 -0.104 0.869) 9.287 7.482 ( 16.628 12.205 -0.391) 20.630 8.651 ( -8.541 -7.090 -15.464) 19.036 10.134 ( 5.043 3.102 11.042) 12.529 11.741 ( 11.680 7.814 -1.347) 14.118 11.919 ( 14.421 3.688 -1.505) 14.961 13.998 ( -3.757 -0.324 0.479) 3.802 16.097 ( -1.993 -4.992 6.998) 8.824 16.243 ( 8.816 5.997 -9.685) 14.404 ======================= Grid point 267 (52/192) ======================= q-point: (-0.33 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.076 ( -11.649 -8.718 14.242) 20.360 2.635 ( -15.874 -9.948 -3.459) 19.050 3.438 ( -10.247 -1.227 -1.524) 10.432 3.549 ( -13.595 5.992 -9.991) 17.903 5.250 ( -12.327 -5.337 -10.227) 16.883 5.541 ( -7.288 -14.527 16.213) 22.957 6.960 ( -11.687 0.350 0.327) 11.697 7.791 ( 3.464 6.638 -11.536) 13.753 8.452 ( -0.937 -8.756 -16.291) 18.519 10.406 ( 20.192 8.103 16.148) 27.095 12.044 ( 13.139 7.947 -2.785) 15.606 12.225 ( 15.493 4.146 2.490) 16.231 13.932 ( -2.604 -1.202 1.536) 3.253 15.963 ( -6.373 -4.922 8.912) 12.010 16.506 ( 11.369 7.656 -13.472) 19.218 ======================= Grid point 268 (53/192) ======================= q-point: (-0.27 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( -13.147 -14.621 18.772) 27.185 2.225 ( -20.677 -9.124 -3.736) 22.908 3.166 ( -19.932 -1.384 1.329) 20.024 3.372 ( -13.755 7.621 -9.401) 18.321 4.668 ( -26.983 -20.491 6.963) 34.590 5.563 ( 7.228 -0.443 -2.493) 7.659 6.746 ( -13.059 0.446 -0.085) 13.067 7.647 ( -17.921 -2.761 -17.609) 25.276 8.570 ( 18.550 -2.599 -17.535) 25.658 10.972 ( 32.638 10.051 19.996) 39.574 12.336 ( 11.714 6.001 -3.542) 13.630 12.524 ( 14.283 2.953 5.543) 15.603 13.891 ( -0.476 -1.230 2.265) 2.621 15.771 ( -10.507 -4.891 6.749) 13.411 16.765 ( 8.776 7.905 -14.419) 18.639 ======================= Grid point 269 (54/192) ======================= q-point: (-0.20 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( -12.875 -19.603 22.769) 32.688 1.710 ( -26.878 -11.749 -6.570) 30.061 2.715 ( -33.496 6.344 9.244) 35.323 3.253 ( -9.264 8.685 -8.034) 15.026 4.023 ( -21.762 -21.550 8.295) 31.730 5.689 ( 6.786 0.216 -8.256) 10.690 6.526 ( -12.172 0.289 -0.190) 12.177 7.259 ( -21.045 -3.324 -20.196) 29.356 8.952 ( 26.509 -0.551 -10.704) 28.594 11.693 ( 38.734 7.289 18.025) 43.340 12.558 ( 8.585 2.710 -3.620) 9.704 12.776 ( 12.422 0.914 8.406) 15.027 13.893 ( 1.595 -0.447 2.508) 3.006 15.478 ( -17.495 -5.886 4.033) 18.894 16.949 ( 2.453 7.976 -18.054) 19.889 ======================= Grid point 274 (55/192) ======================= q-point: ( 0.13 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( -1.375 21.272 18.372) 28.141 2.039 ( 3.527 24.460 -9.969) 26.648 3.232 ( 14.227 11.103 5.756) 18.942 3.619 ( 21.957 6.076 -15.637) 27.632 4.267 ( 0.657 34.771 14.370) 37.629 5.555 ( -4.308 -6.621 -6.165) 10.020 6.755 ( 6.417 11.559 -0.208) 13.222 7.636 ( 12.859 18.683 -18.087) 29.009 8.443 ( -21.111 -17.177 -21.029) 34.394 11.093 ( -15.104 -29.913 20.773) 39.427 12.403 ( -5.521 -9.693 -3.419) 11.667 12.546 ( -7.357 -11.799 5.045) 14.791 13.877 ( 0.291 0.049 2.615) 2.631 15.672 ( 1.144 11.373 2.328) 11.665 16.944 ( 3.849 -11.581 -7.982) 14.582 ======================= Grid point 275 (56/192) ======================= q-point: ( 0.20 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( 5.680 18.065 12.493) 22.686 2.326 ( 4.399 19.032 -12.047) 22.950 3.504 ( 8.025 7.517 2.115) 11.198 4.029 ( 17.752 5.743 -15.763) 24.426 4.690 ( 6.459 26.573 12.341) 30.003 5.454 ( 1.982 -3.830 -2.401) 4.936 6.958 ( 3.918 9.738 -0.846) 10.531 7.887 ( -24.091 -5.901 -17.771) 30.513 8.080 ( 15.958 11.789 -21.507) 29.261 10.608 ( -10.746 -20.555 20.186) 30.749 12.167 ( -9.669 -10.309 -2.540) 14.360 12.289 ( -8.314 -12.041 2.124) 14.786 13.910 ( 2.281 2.127 2.279) 3.863 15.748 ( -1.974 5.830 -0.201) 6.159 16.856 ( 0.852 -13.520 -0.297) 13.550 ======================= Grid point 276 (57/192) ======================= q-point: ( 0.27 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.976 ( 7.990 13.695 7.997) 17.758 2.581 ( 5.744 14.333 -13.481) 20.498 3.684 ( 5.258 4.838 -0.874) 7.199 4.365 ( 13.049 7.740 -10.527) 18.466 4.822 ( -9.487 6.969 2.961) 12.139 5.665 ( 18.871 4.861 3.364) 19.775 7.046 ( -3.126 2.282 -5.905) 7.060 7.472 ( -16.192 2.468 -10.567) 19.492 8.494 ( 15.202 11.920 -15.709) 24.899 10.310 ( -5.658 -10.682 16.951) 20.819 11.879 ( -11.053 -9.894 -1.858) 14.950 12.016 ( -9.089 -11.620 -0.200) 14.754 13.994 ( 3.163 4.403 1.517) 5.630 15.743 ( -2.555 2.244 -3.321) 4.754 16.710 ( -1.725 -13.567 5.169) 14.621 ======================= Grid point 277 (58/192) ======================= q-point: ( 0.33 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.225 ( 6.928 9.372 5.647) 12.950 2.821 ( 7.224 11.011 -14.734) 19.762 3.769 ( 1.710 -0.890 -2.742) 3.352 4.594 ( -6.748 9.677 13.526) 17.948 4.694 ( 1.669 2.728 -19.633) 19.892 6.034 ( 18.341 -0.587 2.976) 18.591 6.912 ( -9.527 2.041 -7.679) 12.405 7.396 ( -2.621 7.084 2.337) 7.907 8.816 ( 9.755 7.492 -13.567) 18.313 10.184 ( -2.152 -1.697 13.670) 13.942 11.610 ( -8.790 -7.653 -1.443) 11.744 11.754 ( -7.685 -10.531 -2.726) 13.319 14.093 ( 1.797 5.750 0.648) 6.059 15.727 ( -0.517 0.879 -6.493) 6.572 16.535 ( -2.882 -12.510 8.724) 15.521 ======================= Grid point 278 (59/192) ======================= q-point: ( 0.40 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.396 ( 3.808 5.555 5.576) 8.744 3.052 ( 7.527 8.569 -16.241) 19.845 3.712 ( -3.072 -7.618 -2.016) 8.458 4.426 ( -15.478 9.066 5.192) 18.674 4.881 ( 7.426 6.128 -10.096) 13.951 6.255 ( 12.240 -8.951 2.050) 15.302 6.858 ( -2.346 8.828 1.304) 9.227 7.420 ( -1.816 3.360 3.929) 5.479 8.967 ( 1.569 2.678 -12.402) 12.784 10.174 ( -1.283 3.851 11.965) 12.635 11.445 ( -2.765 -3.945 -1.473) 5.037 11.562 ( -2.799 -7.774 -5.301) 9.817 14.156 ( -1.282 5.387 -0.006) 5.538 15.758 ( 3.081 1.429 -9.044) 9.661 16.369 ( -2.504 -10.719 10.694) 15.347 ======================= Grid point 279 (60/192) ======================= q-point: (-0.53 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.463 ( -0.662 2.120 7.603) 7.921 3.205 ( 1.303 1.053 -15.925) 16.013 3.567 ( -2.709 -4.838 -1.897) 5.860 4.259 ( -15.336 10.125 0.083) 18.376 5.049 ( 5.490 5.011 -4.760) 8.826 6.274 ( 3.839 -15.697 2.946) 16.426 7.010 ( 6.784 13.290 6.284) 16.190 7.382 ( -4.442 -0.183 2.881) 5.297 8.932 ( -5.813 -1.307 -11.351) 12.820 10.176 ( -3.644 3.763 9.424) 10.782 11.451 ( 5.147 1.075 -1.141) 5.380 11.527 ( 5.477 -3.273 -6.251) 8.932 14.152 ( -4.288 3.516 -0.152) 5.548 15.868 ( 6.955 2.671 -10.394) 12.788 16.238 ( -1.542 -8.146 11.233) 13.962 ======================= Grid point 280 (61/192) ======================= q-point: (-0.47 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.407 ( -6.206 -1.908 11.481) 13.190 3.064 ( -9.123 -9.424 -8.703) 15.741 3.581 ( 0.929 4.345 -8.672) 9.744 4.083 ( -16.306 9.680 -4.223) 19.427 5.177 ( 4.753 3.144 -1.632) 5.928 6.062 ( -8.292 -19.053 5.830) 21.581 7.275 ( -6.315 -1.439 1.032) 6.558 7.334 ( 13.997 12.619 2.901) 19.067 8.757 ( -10.414 -4.752 -10.411) 15.473 10.138 ( -2.476 2.200 6.956) 7.705 11.627 ( 9.866 6.077 -0.518) 11.599 11.684 ( 14.064 -0.271 -4.438) 14.750 14.085 ( -5.733 1.197 0.395) 5.870 16.013 ( 5.642 -2.323 -4.587) 7.634 16.185 ( 3.251 0.808 4.508) 5.616 ======================= Grid point 281 (62/192) ======================= q-point: (-0.40 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.202 ( -11.913 -7.232 15.765) 21.041 2.784 ( -12.163 -8.358 -7.949) 16.762 3.587 ( -5.462 2.653 -5.043) 7.893 3.899 ( -16.036 10.939 -10.535) 22.086 5.290 ( 5.286 2.238 -2.186) 6.142 5.608 ( -20.159 -20.534 9.857) 30.417 7.142 ( -8.038 -0.445 -0.033) 8.050 7.699 ( 14.679 7.969 -8.841) 18.898 8.483 ( -12.955 -8.501 -10.830) 18.905 10.208 ( 8.817 3.906 10.868) 14.530 11.890 ( 12.770 5.978 -2.508) 14.321 11.972 ( 16.776 1.977 0.196) 16.893 13.990 ( -5.186 -0.473 1.381) 5.387 15.975 ( -1.570 -6.648 5.353) 8.679 16.390 ( 11.047 8.359 -6.619) 15.353 ======================= Grid point 282 (63/192) ======================= q-point: (-0.33 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.861 ( -15.837 -11.357 18.105) 26.601 2.462 ( -16.347 -7.499 -8.650) 19.957 3.446 ( -12.325 2.034 1.609) 12.595 3.750 ( -15.481 13.206 -15.310) 25.465 4.971 ( -29.095 -17.920 10.678) 35.801 5.419 ( 7.737 -0.185 -2.215) 8.050 6.974 ( -11.340 0.227 -0.165) 11.343 7.924 ( -5.637 6.871 -19.244) 21.197 8.221 ( 5.319 -14.095 -14.569) 20.957 10.545 ( 23.761 5.244 18.054) 30.299 12.169 ( 13.196 3.506 -3.319) 14.052 12.279 ( 15.883 1.606 3.086) 16.260 13.909 ( -3.018 -0.798 2.215) 3.828 15.857 ( -5.087 -5.647 4.383) 8.774 16.679 ( 11.087 9.324 -7.290) 16.217 ======================= Grid point 290 (64/192) ======================= q-point: ( 0.20 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.048 ( 1.884 16.789 15.575) 22.978 2.654 ( 2.293 13.786 -11.149) 17.878 3.638 ( 5.580 4.830 -2.247) 7.714 4.149 ( 18.510 6.480 -15.754) 25.155 5.127 ( -12.890 12.248 12.449) 21.706 5.459 ( 11.596 8.237 -1.944) 14.356 7.112 ( 0.348 5.678 -2.349) 6.155 7.723 ( -13.023 -8.548 -14.673) 21.400 8.392 ( 10.406 15.763 -9.438) 21.115 10.277 ( -3.311 -11.115 13.086) 17.485 11.936 ( -8.257 -12.352 -2.691) 15.099 12.020 ( -6.197 -14.537 0.641) 15.816 13.985 ( 3.096 5.098 1.900) 6.260 15.842 ( -5.009 3.700 0.831) 6.283 16.566 ( 1.286 -14.831 -0.279) 14.889 ======================= Grid point 291 (65/192) ======================= q-point: ( 0.27 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.246 ( 3.388 12.592 12.752) 18.238 2.830 ( 4.070 10.586 -12.037) 16.539 3.728 ( 2.160 -1.032 -5.552) 6.046 4.510 ( 14.682 7.286 -13.543) 21.262 4.963 ( -14.412 6.811 8.944) 18.278 5.763 ( 13.082 4.090 0.322) 13.711 7.089 ( -6.991 3.350 -6.731) 10.267 7.512 ( -5.492 -0.392 0.277) 5.513 8.716 ( 10.725 9.916 -7.469) 16.405 10.197 ( -0.080 0.056 7.532) 7.533 11.658 ( -8.587 -12.363 -2.940) 15.337 11.772 ( -6.714 -11.905 -0.813) 13.692 14.107 ( 3.639 6.573 1.300) 7.625 15.783 ( -4.278 1.861 -2.451) 5.270 16.427 ( -0.365 -14.039 4.849) 14.857 ======================= Grid point 292 (66/192) ======================= q-point: ( 0.33 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.407 ( 2.727 8.310 11.142) 14.164 3.015 ( 6.139 8.404 -12.357) 16.155 3.685 ( -2.122 -7.126 -5.974) 9.538 4.786 ( -10.169 9.211 7.187) 15.489 4.803 ( 5.467 7.513 -11.746) 14.976 5.963 ( 11.026 -6.382 -0.366) 12.745 7.021 ( -5.658 8.128 -1.779) 10.062 7.467 ( -1.294 0.033 5.652) 5.799 8.936 ( 5.666 4.501 -5.982) 9.389 10.247 ( 0.184 7.878 4.514) 9.082 11.413 ( -4.215 -12.818 -4.703) 14.290 11.567 ( -5.146 -6.943 -1.263) 8.733 14.221 ( 1.161 6.579 0.645) 6.711 15.753 ( -0.827 1.845 -4.749) 5.162 16.280 ( -0.898 -12.426 7.749) 14.672 ======================= Grid point 293 (67/192) ======================= q-point: ( 0.40 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.499 ( 0.184 4.359 11.391) 12.198 3.185 ( 3.778 4.140 -12.132) 13.365 3.551 ( -2.306 -7.167 -5.491) 9.319 4.635 ( -14.964 10.810 0.405) 18.465 5.007 ( 6.030 6.119 -4.903) 9.891 6.023 ( 7.221 -13.035 -0.866) 14.926 7.078 ( 0.629 11.758 4.398) 12.569 7.429 ( -2.403 -2.171 5.027) 5.980 8.995 ( -1.640 0.322 -5.265) 5.524 10.312 ( -4.249 9.100 3.696) 10.701 11.294 ( 5.280 -10.311 -6.701) 13.383 11.476 ( -0.108 -1.352 -1.190) 1.805 14.263 ( -3.103 4.853 0.229) 5.765 15.800 ( 3.543 2.705 -6.111) 7.564 16.157 ( 0.079 -9.817 9.022) 13.333 ======================= Grid point 295 (68/192) ======================= q-point: (-0.53 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.489 ( -4.289 0.032 13.468) 14.134 3.125 ( -7.363 -6.539 -8.657) 13.112 3.571 ( 4.907 3.240 -9.716) 11.357 4.474 ( -16.027 10.736 -4.576) 19.826 5.133 ( 3.569 2.461 0.835) 4.415 5.956 ( 0.545 -14.114 -0.358) 14.129 7.258 ( 6.206 8.100 2.092) 10.417 7.343 ( -3.197 -1.371 5.557) 6.556 8.896 ( -8.436 -1.698 -4.992) 9.948 10.261 ( -7.966 3.826 2.276) 9.125 11.407 ( 14.567 -3.263 -5.393) 15.872 11.537 ( 6.303 2.307 -1.202) 6.819 14.213 ( -6.461 2.373 0.402) 6.895 15.900 ( 4.727 -0.967 -4.935) 6.902 16.116 ( 4.015 -2.123 7.314) 8.609 ======================= Grid point 296 (69/192) ======================= q-point: (-0.47 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.338 ( -10.317 -4.781 15.847) 19.504 2.903 ( -9.978 -5.857 -9.688) 15.090 3.667 ( 0.388 3.736 -8.435) 9.233 4.300 ( -16.267 11.284 -10.182) 22.263 5.189 ( 3.983 -4.256 6.043) 8.396 5.744 ( -11.283 -9.240 0.957) 14.615 7.214 ( -3.262 -4.615 -2.662) 6.247 7.520 ( 10.811 4.713 -0.222) 11.796 8.682 ( -13.903 -1.524 -5.769) 15.129 10.181 ( -2.153 1.686 4.689) 5.428 11.675 ( 16.407 -0.595 -3.394) 16.765 11.732 ( 12.400 3.880 -0.693) 13.012 14.102 ( -7.412 0.535 1.142) 7.518 15.902 ( 1.354 -6.712 0.679) 6.881 16.283 ( 10.393 7.000 0.834) 12.559 ======================= Grid point 307 (70/192) ======================= q-point: ( 0.27 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.459 ( 1.496 7.998 15.409) 17.425 3.025 ( 2.323 9.322 -10.048) 13.902 3.638 ( -0.823 -7.366 -9.025) 11.679 4.669 ( 14.225 8.259 -8.400) 18.470 5.079 ( -8.561 4.049 6.070) 11.248 5.804 ( 1.177 0.041 -3.055) 3.275 7.192 ( -5.127 6.259 -2.204) 8.386 7.444 ( 1.529 -5.572 6.989) 9.068 8.889 ( 5.607 7.150 -2.597) 9.450 10.298 ( 4.463 8.847 -0.026) 9.909 11.375 ( -8.303 -15.136 -4.651) 17.880 11.571 ( -3.538 -7.712 -0.903) 8.533 14.241 ( 3.901 6.218 0.774) 7.381 15.823 ( -4.408 2.089 -1.409) 5.077 16.166 ( -0.424 -11.323 4.729) 12.278 ======================= Grid point 308 (71/192) ======================= q-point: ( 0.33 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.542 ( 0.452 4.744 15.525) 16.240 3.172 ( 4.013 7.564 -10.086) 13.231 3.509 ( -2.874 -9.615 -7.973) 12.817 4.934 ( 2.601 6.105 -1.609) 6.828 4.979 ( -4.980 7.830 -1.031) 9.336 5.803 ( 3.962 -8.286 -4.461) 10.210 7.200 ( -2.225 8.543 2.843) 9.274 7.418 ( 0.262 -4.087 6.778) 7.919 9.002 ( 1.758 2.140 -0.849) 2.897 10.476 ( 0.623 14.056 -2.057) 14.219 11.113 ( -1.613 -16.194 -6.100) 17.380 11.469 ( -1.510 -3.075 -0.895) 3.541 14.338 ( 0.385 4.553 0.387) 4.585 15.807 ( -0.564 3.603 -1.572) 3.971 16.052 ( 0.070 -9.863 5.761) 11.422 ======================= Grid point 309 (72/192) ======================= q-point: (-0.60 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.556 ( -2.662 1.059 15.863) 16.120 3.201 ( -6.571 -1.853 -8.861) 11.186 3.476 ( 7.472 -0.004 -9.184) 11.840 4.829 ( -12.959 7.807 -3.023) 15.428 5.095 ( 3.013 0.844 0.900) 3.256 5.794 ( 4.477 -7.337 -4.919) 9.903 7.268 ( 0.080 4.111 3.615) 5.475 7.367 ( -0.882 -1.365 6.571) 6.769 8.995 ( -3.576 0.031 -0.770) 3.658 10.486 ( -11.859 6.057 -2.235) 13.503 11.105 ( 14.369 -6.370 -6.236) 16.909 11.466 ( 2.998 0.009 -0.934) 3.140 14.336 ( -4.343 2.062 0.328) 4.819 15.847 ( 0.648 0.511 -1.735) 1.921 16.010 ( 4.815 -3.095 5.866) 8.196 ======================= Grid point 323 (73/192) ======================= q-point: ( 0.33 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 308 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.589 ( -0.000 -0.000 17.356) 17.356 3.327 ( -3.518 -7.036 -8.990) 11.946 3.327 ( 3.518 7.036 -8.990) 11.946 5.035 ( -1.755 -3.509 -0.329) 3.937 5.035 ( 1.755 3.509 -0.329) 3.937 5.703 ( -0.000 -0.000 -7.356) 7.356 7.331 ( -1.822 -3.643 5.547) 6.882 7.331 ( 1.822 3.643 5.547) 6.882 9.024 ( 0.000 -0.000 0.901) 0.901 10.784 ( -7.158 -14.315 -5.256) 16.846 10.784 ( 7.158 14.315 -5.256) 16.846 11.439 ( -0.000 -0.000 -0.942) 0.942 14.387 ( -0.000 -0.000 0.220) 0.220 15.897 ( -2.341 -4.681 2.400) 5.758 15.897 ( 2.341 4.681 2.400) 5.758 ======================= Grid point 482 (74/192) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( -0.000 0.000 26.127) 26.127 1.253 ( 0.000 0.000 26.127) 26.127 1.863 ( -0.000 0.000 42.069) 42.069 3.064 ( 0.000 0.000 -6.842) 6.842 3.064 ( -0.000 0.000 -6.842) 6.842 5.501 ( 0.000 0.000 -22.875) 22.875 6.204 ( 0.000 -0.000 0.960) 0.960 6.204 ( 0.000 0.000 0.960) 0.960 12.488 ( 0.000 -0.000 0.756) 0.756 12.680 ( -0.000 0.000 -4.741) 4.741 12.680 ( 0.000 0.000 -4.741) 4.741 12.983 ( -0.000 0.000 2.111) 2.111 14.052 ( -0.000 0.000 3.149) 3.149 14.052 ( 0.000 0.000 3.149) 3.149 15.759 ( -0.000 0.000 0.756) 0.756 ======================= Grid point 483 (75/192) ======================= q-point: ( 0.07 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( -4.472 -2.582 26.558) 27.056 1.291 ( -0.782 -0.451 30.659) 30.672 2.255 ( 26.789 15.467 24.342) 39.363 3.117 ( 2.259 1.304 -5.348) 5.950 3.153 ( 9.299 5.369 -2.373) 10.996 5.488 ( -1.201 -0.694 -21.246) 21.291 6.264 ( 4.370 2.523 0.690) 5.093 6.312 ( 9.451 5.457 -5.006) 12.007 10.699 ( -74.182 -42.829 8.309) 86.060 12.638 ( -3.013 -1.740 -4.764) 5.899 12.879 ( -9.227 -5.327 4.137) 11.429 13.592 ( -15.376 -8.877 12.187) 21.535 14.049 ( -0.795 -0.459 3.188) 3.317 14.293 ( 42.106 24.310 -8.816) 49.412 16.133 ( 26.247 15.154 -13.851) 33.323 ======================= Grid point 484 (76/192) ======================= q-point: ( 0.13 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 4.035 2.330 21.841) 22.333 1.366 ( 7.405 4.276 24.972) 26.395 2.860 ( 22.646 13.075 -6.735) 27.002 3.179 ( 3.329 1.922 -3.652) 5.302 3.520 ( 22.947 13.248 17.267) 31.626 5.450 ( -1.822 -1.052 -17.520) 17.645 6.399 ( 7.034 4.061 0.151) 8.124 6.605 ( 15.027 8.676 -14.774) 22.790 9.230 ( -53.270 -30.755 -1.805) 61.537 12.510 ( -22.559 -13.024 13.699) 29.432 12.540 ( -5.522 -3.188 -4.857) 8.015 13.124 ( -18.183 -10.498 9.801) 23.171 14.019 ( -1.614 -0.932 3.337) 3.822 15.069 ( 23.657 13.659 -0.829) 27.330 16.693 ( 18.897 10.910 -19.860) 29.505 ======================= Grid point 485 (77/192) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 11.019 6.362 14.115) 19.004 1.602 ( 12.005 6.931 13.710) 19.497 3.281 ( 5.606 3.237 -2.506) 6.941 3.301 ( 16.359 9.445 -24.795) 31.171 4.151 ( 28.311 16.346 25.473) 41.444 5.422 ( 0.207 0.119 -11.603) 11.605 6.583 ( 8.640 4.988 -0.154) 9.977 6.993 ( 18.053 10.423 -22.679) 30.804 8.159 ( -39.700 -22.921 -12.487) 47.512 11.924 ( -25.617 -14.790 22.418) 37.115 12.378 ( -8.430 -4.867 -4.659) 10.792 12.757 ( -14.668 -8.469 2.843) 17.174 13.983 ( -1.296 -0.748 3.241) 3.570 15.456 ( 10.730 6.195 1.520) 12.483 16.988 ( 7.141 4.123 -13.075) 15.457 ======================= Grid point 486 (78/192) ======================= q-point: ( 0.27 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 13.697 7.908 7.751) 17.613 1.890 ( 12.252 7.074 3.567) 14.590 3.436 ( 7.456 4.305 -2.122) 8.867 3.645 ( 13.351 7.708 -29.061) 32.897 4.675 ( 13.214 7.629 16.907) 22.774 5.546 ( 12.993 7.502 0.187) 15.004 6.794 ( 9.300 5.369 0.037) 10.739 7.275 ( -15.871 -9.163 -31.120) 36.115 7.531 ( 7.642 4.412 -10.157) 13.454 11.375 ( -21.112 -12.189 24.062) 34.252 12.149 ( -11.111 -6.415 -3.755) 13.368 12.413 ( -15.089 -8.712 -1.140) 17.461 13.966 ( -0.063 -0.036 2.511) 2.512 15.604 ( 2.664 1.538 0.577) 3.129 17.059 ( -0.306 -0.177 -5.692) 5.703 ======================= Grid point 487 (79/192) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( 13.062 7.541 3.581) 15.502 2.160 ( 10.884 6.284 -3.978) 13.183 3.612 ( 7.324 4.228 -2.192) 8.736 3.918 ( 9.905 5.719 -30.896) 32.945 4.760 ( -2.835 -1.637 9.874) 10.402 5.995 ( 22.008 12.706 9.195) 27.025 6.821 ( -14.170 -8.181 -13.708) 21.346 7.006 ( 8.771 5.064 0.543) 10.142 7.945 ( 18.801 10.855 -21.079) 30.259 10.955 ( -14.889 -8.596 22.525) 28.337 11.876 ( -11.950 -6.900 -2.106) 13.959 12.057 ( -15.337 -8.855 -4.852) 18.362 13.979 ( 1.050 0.606 1.177) 1.690 15.612 ( -1.267 -0.732 -1.838) 2.350 16.999 ( -4.450 -2.569 0.017) 5.139 ======================= Grid point 488 (80/192) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.143 ( 10.394 6.001 1.113) 12.053 2.395 ( 9.334 5.389 -9.363) 14.276 3.758 ( 4.869 2.811 -2.357) 6.097 4.078 ( 2.734 1.578 -29.442) 29.610 4.669 ( -2.735 -1.579 8.684) 9.241 6.430 ( 12.965 7.485 8.667) 17.299 6.685 ( 3.272 1.889 -0.758) 3.853 7.188 ( 6.515 3.761 0.942) 7.581 8.326 ( 13.124 7.577 -19.537) 24.726 10.687 ( -8.205 -4.737 20.467) 22.554 11.619 ( -9.524 -5.499 -0.193) 10.999 11.714 ( -13.654 -7.883 -9.509) 18.411 14.008 ( 1.223 0.706 -0.254) 1.435 15.574 ( -1.462 -0.844 -4.758) 5.049 16.872 ( -6.075 -3.508 4.187) 8.170 ======================= Grid point 489 (81/192) ======================= q-point: ( 0.47 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.341 ( 6.568 3.792 0.037) 7.584 2.590 ( 7.322 4.227 -13.818) 16.200 3.826 ( 0.777 0.448 -2.502) 2.658 4.016 ( -7.011 -4.048 -15.818) 17.769 4.699 ( 4.892 2.824 -1.310) 5.799 6.642 ( 8.676 5.009 7.691) 12.630 6.860 ( 7.023 4.055 6.871) 10.629 7.295 ( 2.446 1.412 1.062) 3.018 8.533 ( 4.620 2.667 -15.658) 16.542 10.548 ( -4.962 -2.865 17.945) 18.837 11.459 ( -3.864 -2.231 1.153) 4.609 11.466 ( -6.366 -3.675 -13.204) 15.112 14.029 ( 0.477 0.275 -1.169) 1.293 15.567 ( 1.240 0.716 -7.435) 7.571 16.730 ( -6.006 -3.468 7.167) 9.973 ======================= Grid point 490 (82/192) ======================= q-point: (-0.47 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.444 ( 2.279 1.316 0.258) 2.644 2.724 ( 3.833 2.213 -17.587) 18.135 3.790 ( -3.826 -2.209 -2.689) 5.172 3.822 ( -8.585 -4.957 -4.186) 10.761 4.839 ( 6.227 3.595 -8.275) 10.962 6.797 ( -0.265 -0.153 7.631) 7.637 6.988 ( 7.789 4.497 5.500) 10.542 7.296 ( -2.344 -1.353 1.070) 2.910 8.553 ( -2.492 -1.439 -12.467) 12.795 10.414 ( -6.117 -3.532 12.107) 14.016 11.450 ( 3.077 1.777 1.155) 3.736 11.473 ( 7.004 4.044 -9.653) 12.594 14.028 ( -0.557 -0.321 -1.169) 1.334 15.643 ( 5.436 3.139 -9.544) 11.424 16.595 ( -5.622 -3.246 9.367) 11.396 ======================= Grid point 491 (83/192) ======================= q-point: (-0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.448 ( -1.860 -1.074 1.745) 2.768 2.749 ( -2.121 -1.224 -18.071) 18.236 3.645 ( -6.461 -3.730 1.296) 7.572 3.654 ( -7.675 -4.431 -2.972) 9.347 4.961 ( 3.847 2.221 -11.344) 12.183 6.595 ( -15.077 -8.705 10.143) 20.148 7.192 ( -6.375 -3.681 0.962) 7.424 7.212 ( 8.956 5.171 -6.387) 12.155 8.429 ( -8.044 -4.644 -13.574) 16.448 10.350 ( 2.894 1.671 12.376) 12.819 11.592 ( 8.739 5.045 -0.195) 10.092 11.743 ( 14.928 8.619 -3.939) 17.682 14.006 ( -1.193 -0.689 -0.255) 1.401 15.815 ( 9.053 5.227 -11.262) 15.366 16.462 ( -5.942 -3.431 10.998) 12.963 ======================= Grid point 492 (84/192) ======================= q-point: (-0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.363 ( -5.361 -3.095 4.479) 7.641 2.615 ( -9.428 -5.443 -13.406) 17.270 3.448 ( -9.592 -5.538 -3.419) 11.592 3.509 ( -6.021 -3.476 2.052) 7.249 4.999 ( -1.148 -0.663 -13.216) 13.282 6.161 ( -20.732 -11.970 11.669) 26.632 7.011 ( -8.983 -5.186 0.555) 10.387 7.354 ( 2.545 1.469 -19.933) 20.149 8.205 ( -9.396 -5.425 -17.641) 20.710 10.606 ( 18.818 10.864 19.515) 29.206 11.835 ( 11.756 6.787 -2.106) 13.737 12.118 ( 16.677 9.629 -0.517) 19.264 13.978 ( -1.107 -0.639 1.163) 1.728 16.040 ( 9.365 5.407 -12.550) 16.566 16.316 ( -6.391 -3.690 11.358) 13.545 ======================= Grid point 493 (85/192) ======================= q-point: (-0.27 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.206 ( -7.966 -4.599 8.433) 12.478 2.315 ( -16.238 -9.375 -7.917) 20.353 3.229 ( -8.759 -5.057 -4.237) 10.966 3.321 ( -10.992 -6.346 3.456) 13.154 4.863 ( -11.782 -6.802 -10.084) 16.934 5.727 ( -14.385 -8.305 6.879) 17.978 6.787 ( -10.023 -5.787 0.026) 11.574 7.266 ( -10.767 -6.217 -26.327) 29.115 8.145 ( 6.918 3.994 -18.928) 20.545 11.169 ( 28.228 16.298 23.099) 39.950 12.116 ( 11.959 6.905 -3.749) 14.309 12.497 ( 15.680 9.053 1.687) 18.184 13.960 ( -0.372 -0.215 2.490) 2.527 16.064 ( -8.992 -5.192 6.080) 12.033 16.313 ( 6.878 3.971 -10.136) 12.876 ======================= Grid point 494 (86/192) ======================= q-point: (-0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.868 ( -21.806 -12.590 -3.297) 25.394 1.999 ( -9.754 -5.632 13.362) 17.476 2.986 ( -17.431 -10.064 9.145) 22.107 3.063 ( -5.256 -3.035 -5.547) 8.222 4.447 ( -22.796 -13.161 -0.938) 26.339 5.527 ( -3.880 -2.240 -7.165) 8.451 6.558 ( -9.391 -5.422 -0.178) 10.845 6.934 ( -15.653 -9.037 -22.360) 28.751 8.531 ( 25.745 14.864 -15.201) 33.389 11.856 ( 29.715 17.156 21.009) 40.233 12.373 ( 9.769 5.640 -4.714) 12.226 12.845 ( 14.394 8.310 4.296) 17.166 13.963 ( 0.692 0.399 3.288) 3.384 15.771 ( -16.217 -9.363 6.561) 19.842 16.434 ( 2.085 1.204 -16.608) 16.781 ======================= Grid point 495 (87/192) ======================= q-point: (-0.13 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( -20.645 -11.920 6.326) 24.664 1.758 ( -10.898 -6.292 18.481) 22.359 2.548 ( -19.352 -11.173 19.258) 29.499 2.993 ( -0.844 -0.487 -6.861) 6.930 3.866 ( -25.938 -14.976 -0.181) 29.952 5.489 ( -0.201 -0.116 -16.577) 16.578 6.363 ( -7.107 -4.103 0.136) 8.207 6.592 ( -13.357 -7.712 -14.032) 20.851 9.351 ( 45.732 26.403 -2.645) 52.873 12.491 ( 23.229 13.411 13.010) 29.811 12.559 ( 6.173 3.564 -4.995) 8.704 13.188 ( 15.946 9.207 9.235) 20.599 13.990 ( 1.524 0.880 3.473) 3.893 15.272 ( -28.055 -16.198 0.475) 32.399 16.369 ( -8.393 -4.846 -19.448) 21.729 ======================= Grid point 496 (88/192) ======================= q-point: (-0.07 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( -0.853 -0.492 24.441) 24.461 1.499 ( -11.156 -6.441 22.933) 26.303 2.121 ( -16.679 -9.629 31.948) 37.304 3.010 ( 1.931 1.115 -7.412) 7.740 3.317 ( -19.105 -11.030 -3.959) 22.413 5.495 ( 0.421 0.243 -21.282) 21.287 6.238 ( -3.505 -2.024 0.689) 4.106 6.327 ( -9.041 -5.220 -4.489) 11.364 10.713 ( 72.059 41.603 8.182) 83.608 12.659 ( 2.481 1.433 -4.881) 5.659 12.874 ( 9.739 5.623 4.365) 12.063 13.567 ( 10.792 6.231 10.233) 16.124 14.027 ( 1.500 0.866 3.305) 3.732 14.402 ( -45.166 -26.077 -8.920) 52.910 16.046 ( -17.716 -10.229 -11.983) 23.709 ======================= Grid point 498 (89/192) ======================= q-point: ( 0.07 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 0.430 15.220 14.523) 21.042 1.497 ( -9.231 15.121 26.724) 32.063 2.572 ( 22.469 15.306 11.586) 29.552 3.070 ( 7.811 -0.182 -5.083) 9.321 3.561 ( 0.848 27.652 4.055) 27.961 5.471 ( -1.834 -0.878 -18.480) 18.592 6.350 ( 5.551 6.549 0.200) 8.587 6.507 ( 7.449 12.680 -11.993) 18.976 9.616 ( -34.843 -53.496 1.616) 63.863 12.566 ( -5.940 -9.088 -1.327) 10.938 12.654 ( -8.230 -14.851 6.584) 18.211 13.269 ( -12.702 -17.883 11.490) 24.762 13.999 ( -0.047 -2.594 3.226) 4.140 15.000 ( 11.200 34.431 -2.313) 36.280 16.440 ( 19.582 11.790 -19.628) 30.128 ======================= Grid point 499 (90/192) ======================= q-point: ( 0.13 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( -1.136 21.820 9.483) 23.818 1.587 ( 1.818 15.646 20.984) 26.238 3.054 ( 18.851 7.385 -13.264) 24.204 3.236 ( 7.557 4.956 -4.172) 9.953 3.980 ( 14.992 28.382 19.567) 37.592 5.423 ( -1.737 -1.705 -14.197) 14.404 6.533 ( 6.080 9.169 -0.240) 11.005 6.830 ( 13.875 13.480 -20.172) 27.948 8.566 ( -35.912 -31.682 -10.177) 48.960 12.117 ( -18.878 -24.371 19.371) 36.409 12.466 ( -6.678 -5.261 -4.183) 9.475 12.894 ( -12.704 -12.151 5.063) 18.294 13.973 ( 0.165 -2.512 3.369) 4.205 15.419 ( 6.762 18.100 1.816) 19.408 16.813 ( 14.706 0.704 -16.082) 21.804 ======================= Grid point 500 (91/192) ======================= q-point: ( 0.20 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( 2.202 21.399 9.517) 23.523 1.826 ( 6.877 14.259 8.247) 17.850 3.345 ( 8.705 3.496 -9.303) 13.212 3.487 ( 13.522 8.948 -18.594) 24.671 4.552 ( 16.796 22.086 21.104) 34.861 5.413 ( 4.631 -1.168 -7.380) 8.791 6.739 ( 6.208 9.969 -0.337) 11.749 7.229 ( 14.499 11.715 -29.032) 34.501 7.746 ( -28.445 -14.957 -12.002) 34.306 11.548 ( -18.179 -21.803 23.676) 36.965 12.267 ( -9.414 -6.610 -4.101) 12.212 12.557 ( -12.876 -11.328 0.474) 17.157 13.960 ( 0.460 -0.822 3.099) 3.239 15.616 ( 1.104 8.468 1.790) 8.725 16.973 ( 6.975 -5.210 -8.754) 12.346 ======================= Grid point 501 (92/192) ======================= q-point: ( 0.27 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( 5.367 18.498 7.196) 20.561 2.086 ( 7.585 11.695 -0.771) 13.961 3.515 ( 7.633 2.883 -7.477) 11.067 3.805 ( 11.872 8.752 -23.797) 27.997 4.837 ( -2.358 8.234 11.058) 13.987 5.673 ( 22.603 4.614 5.002) 23.605 6.903 ( -0.269 0.823 -4.382) 4.466 7.120 ( -13.963 2.402 -15.879) 21.281 7.768 ( 15.975 15.395 -18.551) 28.920 11.073 ( -13.404 -17.225 23.035) 31.732 12.010 ( -11.434 -7.642 -2.933) 14.062 12.211 ( -13.715 -11.205 -3.007) 17.963 13.976 ( 0.929 1.406 2.135) 2.719 15.653 ( -2.604 2.801 -0.070) 3.825 16.975 ( 1.338 -7.776 -2.468) 8.267 ======================= Grid point 502 (93/192) ======================= q-point: ( 0.33 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.106 ( 5.756 15.004 5.023) 16.837 2.322 ( 7.360 9.481 -7.234) 14.014 3.660 ( 6.864 0.055 -7.288) 10.011 4.060 ( 6.622 8.821 -25.298) 27.598 4.764 ( -8.353 1.721 8.609) 12.118 6.139 ( 23.459 2.029 8.161) 24.921 6.732 ( -6.807 0.131 -6.783) 9.610 7.205 ( 2.401 12.854 0.793) 13.100 8.191 ( 14.184 13.326 -20.118) 27.991 10.743 ( -7.521 -11.707 20.682) 24.927 11.734 ( -10.784 -7.450 -1.601) 13.204 11.861 ( -13.568 -10.395 -6.646) 18.339 14.015 ( 0.663 3.189 0.740) 3.340 15.611 ( -3.261 0.448 -2.759) 4.295 16.883 ( -1.955 -8.563 2.296) 9.079 ======================= Grid point 503 (94/192) ======================= q-point: ( 0.40 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.324 ( 3.900 11.171 3.564) 12.357 2.534 ( 6.499 8.342 -12.144) 16.103 3.737 ( 4.138 -4.700 -6.612) 9.107 4.169 ( -4.921 7.500 -19.693) 21.640 4.684 ( -0.805 2.724 4.440) 5.271 6.470 ( 15.040 -2.786 7.400) 16.992 6.754 ( 4.622 5.206 2.472) 7.388 7.350 ( 0.161 10.289 2.786) 10.661 8.493 ( 6.868 8.999 -17.113) 20.519 10.569 ( -2.773 -6.406 18.484) 19.758 11.503 ( -6.990 -7.491 -4.874) 11.346 11.562 ( -9.581 -5.851 -6.534) 12.989 14.053 ( -0.572 3.866 -0.468) 3.936 15.573 ( -1.184 0.791 -5.528) 5.708 16.751 ( -3.075 -8.205 5.760) 10.486 ======================= Grid point 504 (95/192) ======================= q-point: ( 0.47 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.461 ( 1.003 7.331 2.168) 7.710 2.707 ( 3.769 7.410 -15.631) 17.705 3.700 ( 0.179 -9.768 -4.599) 10.798 4.072 ( -12.122 6.497 -7.432) 15.632 4.783 ( 5.394 5.350 -5.396) 9.318 6.635 ( 10.129 -9.373 5.911) 15.013 6.920 ( 6.655 7.356 6.259) 11.729 7.399 ( -4.312 6.217 3.419) 8.303 8.605 ( -1.510 4.558 -13.077) 13.931 10.464 ( -4.212 -4.997 14.235) 15.664 11.385 ( 2.738 -3.687 -11.244) 12.145 11.447 ( -1.130 0.386 -0.177) 1.207 14.067 ( -2.096 3.360 -0.934) 4.069 15.602 ( 2.725 2.891 -7.852) 8.800 16.619 ( -3.062 -7.270 8.242) 11.409 ======================= Grid point 506 (96/192) ======================= q-point: (-0.47 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.506 ( -2.423 4.240 1.757) 5.189 2.791 ( -1.526 4.247 -16.984) 17.573 3.575 ( -1.653 -10.684 -1.717) 10.946 3.910 ( -13.240 5.372 -2.853) 14.571 4.929 ( 4.350 5.338 -9.423) 11.671 6.586 ( -0.419 -17.605 6.301) 18.703 7.128 ( 6.711 7.761 0.303) 10.265 7.332 ( -7.677 3.041 3.126) 8.829 8.545 ( -7.985 0.348 -11.382) 13.908 10.340 ( -2.537 -3.289 9.930) 10.763 11.512 ( 5.817 4.208 0.314) 7.187 11.544 ( 14.174 2.942 -6.722) 15.961 14.049 ( -3.011 2.161 -0.448) 3.733 15.729 ( 6.914 5.383 -9.634) 13.023 16.496 ( -3.335 -6.260 10.024) 12.280 ======================= Grid point 507 (97/192) ======================= q-point: (-0.40 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.461 ( -6.121 1.552 2.929) 6.961 2.719 ( -8.045 -2.138 -12.901) 15.353 3.452 ( -2.043 -7.688 -3.161) 8.559 3.718 ( -13.814 3.481 -1.036) 14.283 5.024 ( 0.611 4.260 -11.386) 12.173 6.280 ( -11.799 -20.556 9.575) 25.563 7.144 ( -7.935 -1.451 -1.365) 8.181 7.336 ( 2.235 5.761 -10.430) 12.123 8.339 ( -12.497 -4.881 -14.524) 19.772 10.410 ( 11.642 4.218 15.160) 19.574 11.710 ( 10.273 6.466 -1.400) 12.219 11.884 ( 18.519 5.347 -2.268) 19.408 14.011 ( -2.885 0.859 0.754) 3.103 15.936 ( 9.255 6.363 -10.901) 15.652 16.373 ( -4.399 -4.623 10.822) 12.563 ======================= Grid point 508 (98/192) ======================= q-point: (-0.33 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.323 ( -9.385 -2.244 5.102) 10.916 2.480 ( -13.208 -7.681 -5.662) 16.294 3.322 ( -6.508 -4.481 -6.836) 10.449 3.508 ( -13.069 1.588 0.653) 13.182 5.008 ( -7.564 1.783 -11.420) 13.813 5.827 ( -13.833 -19.723 10.526) 26.289 6.961 ( -11.508 -0.348 -0.419) 11.520 7.371 ( -3.903 0.153 -24.632) 24.940 8.091 ( -4.803 -6.617 -17.019) 18.881 10.821 ( 25.716 9.963 21.696) 35.089 11.978 ( 12.006 7.011 -3.113) 14.248 12.264 ( 18.626 4.837 0.219) 19.245 13.973 ( -1.781 -0.190 2.115) 2.772 16.091 ( 0.920 -3.605 -2.247) 4.346 16.308 ( 0.745 6.529 0.384) 6.582 ======================= Grid point 509 (99/192) ======================= q-point: (-0.27 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.067 ( -14.818 -11.110 -2.808) 18.732 2.136 ( -14.669 -7.728 11.582) 20.224 3.133 ( -11.060 -2.501 -7.620) 13.661 3.290 ( -13.986 2.655 1.846) 14.355 4.722 ( -22.085 -7.630 -0.885) 23.382 5.521 ( -2.802 -10.113 -1.136) 10.556 6.742 ( -13.231 0.348 -0.273) 13.238 7.154 ( -16.649 -4.071 -26.287) 31.382 8.179 ( 19.956 -1.815 -17.563) 26.645 11.442 ( 32.191 10.196 22.972) 40.840 12.249 ( 11.147 5.756 -4.257) 13.248 12.619 ( 17.441 3.097 2.266) 17.858 13.951 ( -0.065 -0.690 3.083) 3.160 15.917 ( -10.373 -8.764 6.073) 14.876 16.468 ( 2.609 11.214 -12.111) 16.711 ======================= Grid point 510 (100/192) ======================= q-point: (-0.20 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( -21.598 -13.259 -0.877) 25.358 1.819 ( -11.101 -12.968 21.433) 27.400 2.876 ( -18.253 2.497 0.344) 18.426 3.119 ( -9.719 6.053 -2.219) 11.663 4.165 ( -27.036 -14.052 6.130) 31.080 5.461 ( 1.485 -3.157 -12.660) 13.132 6.522 ( -12.060 0.540 -0.182) 12.073 6.806 ( -17.520 -3.101 -20.133) 26.869 8.710 ( 40.592 1.479 -11.144) 42.120 12.096 ( 31.741 6.328 18.705) 37.382 12.468 ( 8.643 3.072 -4.371) 10.160 12.939 ( 17.308 0.949 5.582) 18.211 13.959 ( 1.589 -0.299 3.408) 3.772 15.566 ( -19.705 -10.074 3.734) 22.443 16.557 ( -6.278 10.904 -17.128) 21.253 ======================= Grid point 515 (101/192) ======================= q-point: ( 0.13 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.817 ( -2.216 23.128 0.256) 23.235 1.942 ( -0.543 18.760 17.269) 25.504 3.190 ( 12.220 6.246 -15.460) 20.673 3.375 ( 10.488 8.582 -2.862) 13.850 4.574 ( 10.496 29.303 14.346) 34.273 5.388 ( -3.657 -1.279 -8.952) 9.754 6.748 ( 6.103 11.430 -0.466) 12.966 7.132 ( 11.508 15.550 -26.711) 32.981 8.047 ( -23.596 -18.157 -15.103) 33.385 11.570 ( -13.749 -28.982 22.951) 39.442 12.317 ( -4.983 -9.479 -4.250) 11.522 12.630 ( -10.180 -14.184 1.788) 17.551 13.944 ( 0.295 -0.166 3.387) 3.404 15.737 ( -1.975 13.126 3.622) 13.759 16.735 ( 11.620 -7.782 -10.907) 17.736 ======================= Grid point 516 (102/192) ======================= q-point: ( 0.20 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.015 ( -0.519 21.550 5.992) 22.374 2.141 ( 2.168 16.489 6.434) 17.832 3.401 ( 8.112 1.834 -16.388) 18.378 3.682 ( 13.041 10.499 -10.473) 19.748 5.006 ( 1.616 22.179 14.445) 26.518 5.377 ( 10.327 -2.015 -4.142) 11.308 6.931 ( 1.899 7.097 -2.053) 7.628 7.336 ( -6.021 0.690 -28.545) 29.181 7.747 ( 2.307 14.538 -11.368) 18.599 11.079 ( -11.254 -23.898 22.882) 34.948 12.102 ( -8.543 -9.817 -3.456) 13.465 12.302 ( -11.109 -13.960 -1.508) 17.905 13.969 ( 1.583 1.887 3.000) 3.881 15.768 ( -5.238 6.284 1.969) 8.415 16.801 ( 7.130 -11.151 -4.637) 14.025 ======================= Grid point 517 (103/192) ======================= q-point: ( 0.27 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.229 ( 1.205 19.257 8.189) 20.961 2.338 ( 3.367 13.087 -1.784) 13.630 3.536 ( 6.846 -0.777 -14.762) 16.291 4.006 ( 11.092 11.046 -15.273) 21.870 4.993 ( -12.738 6.784 6.284) 15.740 5.741 ( 23.076 2.530 4.512) 23.649 6.877 ( -8.216 0.952 -8.399) 11.788 7.324 ( -0.388 12.327 -4.142) 13.010 8.110 ( 12.848 18.074 -17.985) 28.551 10.717 ( -6.288 -17.114 19.952) 27.028 11.832 ( -10.354 -10.294 -2.540) 14.819 11.968 ( -11.573 -12.714 -4.479) 17.767 14.033 ( 1.890 4.261 1.988) 5.067 15.706 ( -6.093 2.468 -0.264) 6.579 16.768 ( 2.889 -12.152 0.375) 12.497 ======================= Grid point 518 (104/192) ======================= q-point: ( 0.33 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.426 ( 0.395 15.806 11.565) 19.589 2.530 ( 5.118 10.921 -11.021) 16.338 3.614 ( 4.642 -4.455 -11.567) 13.235 4.272 ( 5.168 12.022 -17.823) 22.111 4.817 ( -11.228 3.332 5.658) 13.007 6.109 ( 19.411 -4.720 4.165) 20.406 6.821 ( -2.767 8.459 -0.629) 8.922 7.453 ( 0.488 10.378 2.895) 10.785 8.472 ( 8.904 14.335 -16.663) 23.716 10.520 ( -1.079 -9.466 16.527) 19.077 11.547 ( -9.192 -12.017 -5.696) 16.166 11.667 ( -9.895 -8.085 -4.142) 13.432 14.108 ( 0.500 5.838 0.736) 5.906 15.631 ( -4.250 1.728 -2.652) 5.300 16.672 ( 0.391 -11.944 4.121) 12.641 ======================= Grid point 519 (105/192) ======================= q-point: ( 0.40 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.552 ( -1.062 10.554 7.584) 13.040 2.731 ( 4.575 11.136 -12.557) 17.396 3.598 ( 1.034 -8.599 -7.107) 11.204 4.357 ( -9.776 10.736 -12.010) 18.844 4.766 ( 1.990 5.197 -0.673) 5.606 6.308 ( 13.485 -12.651 2.982) 18.729 6.935 ( 2.921 12.173 5.450) 13.653 7.521 ( -2.397 5.565 5.319) 8.063 8.684 ( 1.139 9.705 -12.752) 16.065 10.456 ( -0.264 -4.293 13.595) 14.259 11.309 ( -2.553 -10.734 -11.747) 16.116 11.488 ( -4.273 -2.361 -0.986) 4.980 14.155 ( -2.091 5.827 -0.091) 6.192 15.612 ( -0.477 3.229 -4.866) 5.859 16.555 ( -0.251 -10.873 6.821) 12.838 ======================= Grid point 520 (106/192) ======================= q-point: (-0.53 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.604 ( -2.710 6.320 3.014) 7.508 2.882 ( -0.204 9.410 -11.700) 15.015 3.493 ( -1.104 -10.368 -3.451) 10.983 4.221 ( -14.748 7.947 -5.456) 17.619 4.913 ( 5.102 7.522 -6.924) 11.425 6.330 ( 7.194 -18.788 2.164) 20.234 7.127 ( 4.338 11.027 4.493) 12.673 7.479 ( -5.974 1.454 5.724) 8.400 8.707 ( -6.879 4.991 -9.259) 12.568 10.366 ( -4.623 -4.243 8.145) 10.282 11.316 ( 11.493 -3.046 -9.586) 15.273 11.472 ( 2.584 1.897 -0.214) 3.213 14.149 ( -4.340 4.368 -0.057) 6.157 15.686 ( 4.020 5.397 -6.680) 9.482 16.450 ( -0.257 -9.066 8.669) 12.546 ======================= Grid point 521 (107/192) ======================= q-point: (-0.47 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.580 ( -5.193 2.334 -0.057) 5.693 2.870 ( -8.608 2.262 -4.322) 9.894 3.396 ( 0.267 -6.029 -6.977) 9.225 4.024 ( -15.697 5.925 -3.745) 17.191 5.057 ( 2.498 7.464 -8.044) 11.254 6.177 ( -1.651 -21.759 3.899) 22.167 7.219 ( -2.969 -0.187 -3.234) 4.394 7.412 ( -2.831 5.383 2.309) 6.506 8.545 ( -13.985 -0.787 -10.012) 17.217 10.302 ( 2.803 -0.099 9.151) 9.572 11.584 ( 16.076 1.447 -4.383) 16.726 11.612 ( 11.133 4.887 -1.454) 12.245 14.098 ( -5.129 2.339 0.796) 5.693 15.848 ( 7.494 5.552 -7.692) 12.090 16.367 ( -0.596 -5.463 9.302) 10.804 ======================= Grid point 522 (108/192) ======================= q-point: (-0.40 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.461 ( -8.717 -2.422 -2.142) 9.297 2.650 ( -13.712 -5.289 6.277) 15.981 3.360 ( -1.582 -0.831 -13.431) 13.549 3.799 ( -16.007 4.753 -2.749) 16.923 5.143 ( -1.811 7.721 -8.665) 11.747 5.833 ( -11.420 -22.538 8.618) 26.696 7.105 ( -5.727 -2.920 -4.097) 7.623 7.423 ( -2.306 2.520 -13.554) 13.977 8.226 ( -17.229 -6.081 -13.609) 22.782 10.513 ( 17.767 5.753 17.309) 25.463 11.831 ( 12.032 4.791 -2.655) 13.220 11.962 ( 19.754 2.690 -1.837) 20.021 14.027 ( -4.394 0.573 2.006) 4.864 15.998 ( 5.146 -2.719 -3.625) 6.857 16.358 ( 1.604 5.626 4.013) 7.095 ======================= Grid point 523 (109/192) ======================= q-point: (-0.33 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.215 ( -13.655 -8.287 -2.817) 16.220 2.317 ( -15.567 -9.078 13.287) 22.389 3.300 ( -6.591 2.650 -15.923) 17.436 3.572 ( -15.123 4.604 -2.149) 15.954 5.070 ( -19.163 3.536 -1.169) 19.522 5.442 ( -3.764 -15.999 4.652) 17.082 6.959 ( -9.858 -0.562 -1.456) 9.981 7.371 ( -6.860 -0.034 -28.648) 29.458 7.924 ( -3.069 -9.766 -13.309) 16.790 10.990 ( 28.095 6.550 22.516) 36.595 12.092 ( 12.455 3.538 -3.731) 13.475 12.319 ( 18.813 0.861 -0.155) 18.833 13.967 ( -2.495 -0.239 2.983) 3.896 15.943 ( -3.091 -9.061 3.237) 10.106 16.534 ( 4.855 13.684 -5.600) 15.562 ======================= Grid point 531 (110/192) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.374 ( 1.531 13.778 -6.018) 15.113 2.491 ( -1.113 17.819 17.137) 24.747 3.414 ( 5.743 -0.617 -18.926) 19.788 3.905 ( 13.072 11.616 -7.171) 18.901 5.274 ( -5.658 -0.893 -0.690) 5.769 5.480 ( 7.392 16.697 5.329) 19.022 7.016 ( -4.598 3.752 -6.734) 8.976 7.424 ( 0.623 6.426 -11.769) 13.423 8.122 ( 7.847 20.322 -14.188) 25.997 10.628 ( -5.139 -19.644 18.792) 27.667 11.877 ( -7.472 -12.309 -2.816) 14.672 11.998 ( -8.578 -15.980 -2.960) 18.376 14.035 ( 2.750 4.405 2.579) 5.798 15.863 ( -8.013 3.088 1.073) 8.654 16.557 ( 6.361 -12.256 -0.562) 13.820 ======================= Grid point 532 (111/192) ======================= q-point: ( 0.27 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.553 ( 4.058 12.178 -6.678) 14.470 2.626 ( -2.687 15.492 15.595) 22.146 3.486 ( 4.926 -4.164 -16.280) 17.511 4.244 ( 11.456 12.520 -11.158) 20.310 5.099 ( -14.241 3.797 2.796) 15.002 5.767 ( 14.260 -0.553 -0.044) 14.271 6.981 ( -4.696 9.045 -2.367) 10.463 7.524 ( 1.752 6.615 0.440) 6.857 8.476 ( 9.033 17.711 -13.599) 24.088 10.429 ( -0.311 -10.382 13.320) 16.892 11.580 ( -10.134 -14.990 -4.721) 18.700 11.724 ( -7.250 -10.800 -3.273) 13.413 14.140 ( 2.816 6.093 1.676) 6.918 15.754 ( -6.979 2.370 -0.324) 7.378 16.510 ( 3.104 -12.899 2.835) 13.567 ======================= Grid point 533 (112/192) ======================= q-point: ( 0.33 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.708 ( -3.685 11.939 10.892) 16.576 2.758 ( 5.576 11.370 -6.433) 14.205 3.489 ( 2.059 -7.810 -10.322) 13.106 4.539 ( 5.638 14.365 -13.217) 20.318 4.891 ( -12.442 3.968 2.363) 13.271 5.946 ( 13.005 -11.322 -1.169) 17.283 7.049 ( -0.769 13.111 4.154) 13.774 7.588 ( -0.281 2.784 5.518) 6.187 8.752 ( 4.190 12.953 -10.181) 17.000 10.397 ( 2.868 -2.204 8.889) 9.597 11.262 ( -7.252 -15.607 -9.431) 19.624 11.532 ( -4.956 -5.532 -1.701) 7.619 14.236 ( 0.390 6.421 0.709) 6.471 15.688 ( -3.907 4.065 -1.514) 5.838 16.419 ( 1.730 -12.806 5.214) 13.935 ======================= Grid point 534 (113/192) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.737 ( -4.566 7.988 5.090) 10.514 2.957 ( 3.732 10.403 -5.194) 12.212 3.404 ( -0.657 -10.344 -5.067) 11.537 4.580 ( -15.296 10.640 -7.096) 19.938 4.897 ( 5.766 8.136 -4.445) 10.918 5.994 ( 9.528 -17.684 -1.651) 20.156 7.194 ( 1.694 12.269 6.022) 13.771 7.564 ( -3.409 -0.867 7.193) 8.007 8.865 ( -3.452 7.743 -6.325) 10.577 10.409 ( -2.695 -0.350 5.224) 5.889 11.096 ( 5.837 -9.918 -11.351) 16.164 11.454 ( 0.076 -1.090 -0.884) 1.405 14.269 ( -3.318 5.106 0.330) 6.098 15.706 ( 0.108 6.069 -2.860) 6.710 16.328 ( 2.182 -11.247 6.946) 13.397 ======================= Grid point 536 (114/192) ======================= q-point: (-0.53 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.705 ( -6.105 3.663 -0.586) 7.144 3.025 ( -5.811 1.844 5.861) 8.457 3.323 ( 2.382 -4.064 -11.255) 12.201 4.379 ( -17.108 7.396 -5.888) 19.546 5.081 ( 4.246 8.571 -4.870) 10.733 5.935 ( 4.917 -18.804 -1.706) 19.511 7.279 ( -3.323 1.502 1.659) 4.006 7.500 ( -2.190 2.772 6.867) 7.723 8.784 ( -11.699 2.238 -5.775) 13.238 10.311 ( -4.294 -0.934 3.014) 5.328 11.267 ( 17.838 -1.735 -7.246) 19.331 11.514 ( 6.063 1.991 -1.101) 6.476 14.227 ( -5.993 2.995 0.779) 6.745 15.799 ( 3.576 4.588 -3.964) 7.039 16.284 ( 3.330 -6.109 7.663) 10.350 ======================= Grid point 537 (115/192) ======================= q-point: (-0.47 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.591 ( -8.684 -1.054 -5.515) 10.341 2.819 ( -12.146 -7.451 15.964) 21.398 3.375 ( 1.480 3.630 -17.881) 18.306 4.144 ( -17.185 5.807 -6.388) 19.232 5.207 ( 2.482 5.166 -3.027) 6.481 5.776 ( -4.325 -14.911 0.883) 15.550 7.141 ( -5.784 -6.608 -2.791) 9.215 7.510 ( -3.264 3.264 -1.025) 4.728 8.512 ( -18.789 -2.194 -10.338) 21.558 10.339 ( 7.258 3.534 10.390) 13.158 11.595 ( 18.846 -0.190 -4.109) 19.290 11.699 ( 12.291 3.192 -2.381) 12.920 14.134 ( -6.570 1.112 1.715) 6.880 15.881 ( 4.064 -3.566 -2.083) 5.794 16.350 ( 5.502 4.891 4.643) 8.704 ======================= Grid point 548 (116/192) ======================= q-point: ( 0.27 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.753 ( 5.935 7.947 -5.550) 11.366 2.911 ( -4.298 12.375 16.851) 21.344 3.370 ( 2.493 -7.246 -14.664) 16.545 4.503 ( 12.702 12.918 -8.313) 19.933 5.145 ( -7.621 0.321 0.538) 7.647 5.714 ( -0.238 -3.993 -5.337) 6.669 7.200 ( -1.625 11.275 2.933) 11.763 7.577 ( 2.712 -1.063 5.171) 5.935 8.794 ( 6.324 13.035 -6.362) 15.823 10.330 ( 3.389 0.772 3.501) 4.933 11.248 ( -10.036 -17.087 -7.065) 21.038 11.542 ( -3.492 -7.213 -1.732) 8.198 14.261 ( 3.569 5.528 1.068) 6.666 15.802 ( -3.820 2.318 -0.411) 4.487 16.272 ( 0.039 -10.116 4.863) 11.224 ======================= Grid point 549 (117/192) ======================= q-point: ( 0.33 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.921 ( -5.260 9.478 0.451) 10.850 2.956 ( 5.993 7.870 6.498) 11.836 3.305 ( 0.172 -10.223 -7.269) 12.545 4.831 ( 8.867 13.664 -7.425) 17.902 4.975 ( -13.591 4.243 -0.576) 14.249 5.676 ( 6.289 -14.381 -7.019) 17.194 7.303 ( -0.050 11.210 6.343) 12.880 7.575 ( -0.282 -3.502 7.448) 8.235 8.968 ( 1.051 7.804 -2.285) 8.199 10.442 ( 2.981 6.567 -0.769) 7.253 10.940 ( -3.903 -15.864 -9.785) 19.043 11.445 ( -1.357 -3.036 -1.317) 3.576 14.347 ( 0.156 4.242 0.472) 4.271 15.799 ( -2.253 6.914 0.590) 7.295 16.169 ( 1.598 -11.730 5.056) 12.873 ======================= Grid point 550 (118/192) ======================= q-point: (-0.60 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.874 ( -7.951 5.476 0.945) 9.700 3.096 ( -1.937 -1.247 11.827) 12.049 3.227 ( 5.011 -2.439 -13.141) 14.274 4.752 ( -17.035 6.156 -4.985) 18.786 5.075 ( 5.436 6.645 -2.620) 8.976 5.657 ( 8.002 -12.540 -7.480) 16.651 7.365 ( -4.372 2.416 5.491) 7.423 7.533 ( 0.463 0.221 8.122) 8.138 8.973 ( -6.628 2.630 -1.332) 7.254 10.429 ( -8.703 1.613 -2.622) 9.231 10.941 ( 15.677 -4.580 -8.754) 18.530 11.442 ( 2.984 -0.165 -1.253) 3.241 14.345 ( -4.001 2.129 0.494) 4.559 15.829 ( -2.101 4.302 -0.074) 4.789 16.136 ( 6.286 -5.965 5.707) 10.376 ======================= Grid point 564 (119/192) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 309 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.059 ( -0.000 0.000 25.631) 25.631 3.096 ( -3.316 -6.631 -11.852) 13.980 3.096 ( 3.316 6.631 -11.852) 13.980 5.019 ( -2.079 -4.158 -1.216) 4.806 5.019 ( 2.079 4.158 -1.216) 4.806 5.480 ( -0.000 -0.000 -13.527) 13.527 7.476 ( -2.545 -5.089 7.508) 9.420 7.476 ( 2.545 5.089 7.508) 9.420 9.048 ( -0.000 -0.000 1.259) 1.259 10.645 ( -5.813 -11.626 -7.348) 14.932 10.645 ( 5.813 11.626 -7.348) 14.932 11.414 ( -0.000 -0.000 -1.308) 1.308 14.392 ( -0.000 -0.000 0.298) 0.298 15.959 ( -3.919 -7.837 3.230) 9.339 15.959 ( 3.919 7.837 3.230) 9.339 ======================= Grid point 723 (120/192) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( 0.000 0.000 17.829) 17.829 1.725 ( 0.000 0.000 17.829) 17.829 2.674 ( -0.000 0.000 33.252) 33.252 2.903 ( 0.000 0.000 -7.698) 7.698 2.903 ( 0.000 0.000 -7.698) 7.698 4.983 ( 0.000 -0.000 -24.320) 24.320 6.223 ( 0.000 -0.000 0.689) 0.689 6.223 ( 0.000 -0.000 0.689) 0.689 12.495 ( -0.000 0.000 0.003) 0.003 12.593 ( 0.000 -0.000 -3.136) 3.136 12.593 ( 0.000 0.000 -3.136) 3.136 13.029 ( -0.000 0.000 1.923) 1.923 14.108 ( 0.000 0.000 1.993) 1.993 14.108 ( 0.000 0.000 1.993) 1.993 15.773 ( 0.000 0.000 0.514) 0.514 ======================= Grid point 724 (121/192) ======================= q-point: ( 0.07 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( -4.401 -2.541 21.184) 21.785 1.858 ( 4.969 2.869 20.801) 21.578 2.546 ( -3.939 -2.274 2.227) 5.064 2.978 ( 3.613 2.086 -7.491) 8.574 3.259 ( 24.914 14.384 13.631) 31.834 5.008 ( 2.004 1.157 -22.355) 22.474 6.259 ( 3.625 2.093 -0.865) 4.274 6.274 ( 3.844 2.219 0.142) 4.441 10.787 ( -74.267 -42.878 1.665) 85.772 12.554 ( -3.017 -1.742 -2.912) 4.540 12.959 ( -5.984 -3.455 2.913) 7.498 13.803 ( -11.746 -6.782 8.171) 15.834 14.103 ( -0.786 -0.454 1.768) 1.988 14.120 ( 46.511 26.853 -7.286) 54.198 15.960 ( 14.519 8.382 -4.388) 17.329 ======================= Grid point 725 (122/192) ======================= q-point: ( 0.13 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( 0.367 0.212 21.260) 21.264 1.960 ( 3.480 2.009 29.153) 29.428 2.562 ( 5.538 3.197 -18.937) 19.988 3.074 ( 4.713 2.721 -6.198) 8.248 3.918 ( 30.271 17.477 16.878) 38.815 5.069 ( 3.242 1.872 -17.116) 17.520 6.388 ( 7.334 4.234 -6.236) 10.517 6.397 ( 6.633 3.829 -0.376) 7.668 9.201 ( -60.692 -35.040 -0.470) 70.082 12.454 ( -5.633 -3.252 -2.988) 7.158 12.746 ( -12.563 -7.253 8.141) 16.635 13.279 ( -25.020 -14.445 4.952) 29.312 14.075 ( -1.521 -0.878 1.775) 2.497 15.062 ( 29.105 16.804 0.541) 33.611 16.351 ( 17.227 9.946 -12.539) 23.514 ======================= Grid point 726 (123/192) ======================= q-point: ( 0.20 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 5.711 3.297 18.265) 19.419 2.018 ( 2.030 1.172 22.463) 22.585 2.785 ( 12.540 7.240 -22.236) 26.536 3.203 ( 6.414 3.703 -4.931) 8.898 4.579 ( 23.475 13.553 12.922) 30.030 5.191 ( 9.483 5.475 -8.027) 13.577 6.576 ( 8.696 5.021 -0.459) 10.052 6.591 ( 9.567 5.524 -14.133) 17.938 8.014 ( -40.420 -23.336 -1.843) 46.709 12.292 ( -8.245 -4.760 -3.182) 10.038 12.355 ( -21.006 -12.128 18.040) 30.229 12.748 ( -19.799 -11.431 -3.875) 23.188 14.039 ( -1.480 -0.855 1.833) 2.506 15.514 ( 11.293 6.520 4.098) 13.668 16.695 ( 11.636 6.718 -13.946) 19.365 ======================= Grid point 727 (124/192) ======================= q-point: ( 0.27 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.789 ( 8.963 5.175 13.756) 17.215 2.077 ( 3.363 1.941 11.518) 12.155 3.090 ( 12.736 7.353 -19.748) 24.622 3.369 ( 7.729 4.462 -4.151) 9.843 4.864 ( 2.680 1.547 -0.126) 3.097 5.620 ( 25.103 14.493 7.312) 29.895 6.740 ( -0.372 -0.215 -17.508) 17.513 6.793 ( 9.744 5.626 -0.075) 11.252 7.431 ( -6.113 -3.529 -0.123) 7.060 11.830 ( -22.597 -13.046 18.203) 31.814 12.075 ( -10.224 -5.903 -2.974) 12.175 12.330 ( -17.273 -9.973 -6.405) 20.949 14.011 ( -0.821 -0.474 1.560) 1.826 15.646 ( 1.134 0.655 3.516) 3.752 16.883 ( 4.768 2.753 -10.420) 11.785 ======================= Grid point 728 (125/192) ======================= q-point: ( 0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.008 ( 9.402 5.429 9.158) 14.204 2.178 ( 5.118 2.955 4.552) 7.459 3.352 ( 9.599 5.542 -19.470) 22.404 3.549 ( 7.435 4.293 -3.665) 9.334 4.833 ( -3.846 -2.220 -2.169) 4.942 6.206 ( 23.652 13.656 9.752) 29.000 6.652 ( -2.097 -1.210 -1.868) 3.058 7.017 ( 9.225 5.326 0.438) 10.661 7.621 ( 16.003 9.239 -9.012) 20.559 11.353 ( -17.712 -10.226 13.513) 24.513 11.831 ( -10.417 -6.014 -1.998) 12.193 11.920 ( -18.124 -10.464 -6.700) 21.975 14.001 ( -0.113 -0.065 0.782) 0.793 15.609 ( -3.513 -2.028 1.482) 4.319 16.933 ( -0.120 -0.069 -5.870) 5.871 ======================= Grid point 729 (126/192) ======================= q-point: ( 0.40 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.210 ( 7.755 4.477 5.031) 10.271 2.301 ( 5.154 2.976 0.072) 5.952 3.531 ( 5.794 3.345 -19.856) 20.953 3.698 ( 5.072 2.928 -3.118) 6.635 4.734 ( -3.889 -2.245 -1.012) 4.603 6.661 ( 12.214 7.052 12.459) 18.819 6.722 ( 10.023 5.787 3.265) 12.025 7.206 ( 6.697 3.867 0.723) 7.767 8.012 ( 15.889 9.174 -9.463) 20.644 11.035 ( -9.315 -5.378 10.342) 14.921 11.491 ( -18.328 -10.582 -9.333) 23.130 11.612 ( -7.957 -4.594 -0.505) 9.202 14.003 ( 0.189 0.109 -0.201) 0.297 15.518 ( -3.706 -2.139 -0.748) 4.344 16.896 ( -2.622 -1.514 -1.595) 3.422 ======================= Grid point 730 (127/192) ======================= q-point: ( 0.47 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.359 ( 4.911 2.836 1.557) 5.881 2.404 ( 3.468 2.002 -3.973) 5.641 3.616 ( 1.476 0.852 -17.644) 17.726 3.772 ( 1.085 0.627 -2.362) 2.674 4.680 ( -0.433 -0.250 -1.462) 1.545 6.844 ( 6.690 3.863 10.160) 12.763 6.978 ( 7.575 4.374 3.970) 9.606 7.315 ( 2.458 1.419 0.765) 2.939 8.302 ( 8.189 4.728 -6.044) 11.222 10.873 ( -8.643 -4.990 12.941) 16.342 11.157 ( -5.561 -3.211 -15.308) 16.600 11.479 ( -3.126 -1.805 0.705) 3.678 14.006 ( 0.080 0.046 -0.853) 0.858 15.462 ( -0.677 -0.391 -2.742) 2.851 16.826 ( -3.238 -1.869 2.134) 4.305 ======================= Grid point 731 (128/192) ======================= q-point: (-0.47 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.435 ( 1.606 0.927 -1.164) 2.189 2.459 ( 1.300 0.750 -7.400) 7.550 3.606 ( -2.073 -1.197 -13.409) 13.621 3.744 ( -3.473 -2.005 -1.425) 4.256 4.707 ( 2.275 1.314 -4.296) 5.036 6.930 ( -1.246 -0.719 4.766) 4.979 7.066 ( 1.197 0.691 1.585) 2.103 7.316 ( -2.376 -1.372 0.739) 2.841 8.363 ( -3.341 -1.929 -6.343) 7.425 10.630 ( -7.589 -4.381 9.454) 12.891 11.280 ( 12.508 7.221 -8.489) 16.753 11.473 ( 2.570 1.484 0.942) 3.113 14.005 ( -0.135 -0.078 -0.824) 0.838 15.497 ( 3.768 2.176 -4.541) 6.289 16.750 ( -3.251 -1.877 5.463) 6.628 ======================= Grid point 732 (129/192) ======================= q-point: (-0.40 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.435 ( -1.532 -0.885 -3.062) 3.536 2.461 ( -1.263 -0.729 -8.993) 9.111 3.534 ( -3.900 -2.251 -10.613) 11.528 3.616 ( -7.326 -4.230 -0.362) 8.467 4.763 ( 2.059 1.189 -6.390) 6.818 6.748 ( -13.743 -7.934 3.953) 16.354 7.059 ( -2.234 -1.290 -6.784) 7.258 7.209 ( -6.597 -3.809 0.611) 7.642 8.156 ( -13.373 -7.721 -12.573) 19.913 10.640 ( 9.157 5.287 15.391) 18.673 11.592 ( 7.398 4.271 0.231) 8.546 11.643 ( 17.557 10.136 -5.932) 21.123 14.001 ( -0.171 -0.099 -0.158) 0.253 15.630 ( 7.325 4.229 -6.429) 10.624 16.669 ( -3.984 -2.300 8.538) 9.699 ======================= Grid point 733 (130/192) ======================= q-point: (-0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.369 ( -3.924 -2.265 -4.019) 6.057 2.387 ( -5.476 -3.162 -7.657) 9.930 3.417 ( -9.439 -5.450 0.721) 10.923 3.428 ( -5.397 -3.116 -9.991) 11.775 4.783 ( -0.690 -0.398 -5.976) 6.028 6.332 ( -21.042 -12.148 4.427) 24.697 6.958 ( -6.355 -3.669 -15.526) 17.172 7.020 ( -9.385 -5.418 0.326) 10.841 7.842 ( -10.773 -6.220 -16.111) 20.355 11.027 ( 22.775 13.149 19.708) 32.863 11.802 ( 10.286 5.939 -0.923) 11.913 12.059 ( 17.791 10.272 -5.309) 21.218 14.000 ( 0.062 0.036 0.816) 0.820 15.814 ( 7.765 4.483 -8.708) 12.499 16.556 ( -5.870 -3.389 11.038) 12.953 ======================= Grid point 734 (131/192) ======================= q-point: (-0.27 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.196 ( -10.933 -6.312 -2.512) 12.872 2.262 ( -5.089 -2.938 -3.657) 6.921 3.195 ( -9.325 -5.384 1.421) 10.861 3.268 ( -8.676 -5.009 -9.852) 14.051 4.711 ( -6.098 -3.521 -2.468) 7.461 5.818 ( -22.075 -12.745 1.432) 25.531 6.769 ( -9.448 -5.455 -18.235) 21.250 6.788 ( -10.269 -5.929 0.109) 11.858 7.783 ( 7.778 4.491 -15.219) 17.671 11.633 ( 27.995 16.163 20.253) 38.146 12.052 ( 10.814 6.243 -2.099) 12.662 12.460 ( 16.678 9.629 -5.429) 20.008 14.006 ( 0.527 0.304 1.739) 1.842 15.943 ( 1.776 1.025 -10.566) 10.763 16.398 ( -7.275 -4.200 11.182) 13.985 ======================= Grid point 735 (132/192) ======================= q-point: (-0.20 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( -13.427 -7.752 7.326) 17.148 2.142 ( -5.181 -2.991 -1.076) 6.079 3.001 ( -7.018 -4.052 0.787) 8.142 3.028 ( -11.385 -6.573 -7.406) 15.089 4.454 ( -17.140 -9.896 3.849) 20.163 5.366 ( -15.405 -8.894 -8.102) 19.546 6.556 ( -8.311 -4.799 -12.472) 15.737 6.558 ( -9.228 -5.328 0.216) 10.657 8.248 ( 32.377 18.693 -11.470) 39.105 12.265 ( 24.927 14.391 17.420) 33.644 12.287 ( 9.145 5.280 -3.031) 10.987 12.851 ( 17.761 10.254 -3.841) 20.865 14.025 ( 1.105 0.638 2.356) 2.680 15.797 ( -15.637 -9.028 -5.660) 18.922 16.261 ( -4.483 -2.588 2.063) 5.572 ======================= Grid point 736 (133/192) ======================= q-point: (-0.13 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( -7.630 -4.405 19.654) 21.539 2.019 ( -5.488 -3.168 4.559) 7.807 2.775 ( -9.517 -5.494 -0.616) 11.006 2.882 ( -3.062 -1.768 -2.059) 4.092 3.924 ( -26.687 -15.408 7.538) 31.724 5.119 ( -6.744 -3.894 -17.211) 18.891 6.371 ( -6.674 -3.853 0.582) 7.729 6.390 ( -6.028 -3.480 -5.857) 9.096 9.279 ( 55.824 32.230 -3.597) 64.560 12.466 ( 6.072 3.506 -3.499) 7.836 12.726 ( 14.341 8.280 8.737) 18.723 13.316 ( 21.844 12.612 3.237) 25.430 14.056 ( 1.480 0.855 2.539) 3.061 15.217 ( -34.493 -19.915 -5.195) 40.167 16.130 ( -7.560 -4.365 -3.716) 9.488 ======================= Grid point 737 (134/192) ======================= q-point: (-0.07 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( 3.232 1.866 23.996) 24.285 1.880 ( -6.486 -3.745 11.821) 13.994 2.630 ( -1.998 -1.154 11.460) 11.690 2.858 ( 0.786 0.454 -5.749) 5.820 3.307 ( -24.598 -14.202 6.526) 29.143 5.014 ( -2.738 -1.581 -22.431) 22.653 6.255 ( -3.228 -1.864 0.850) 3.823 6.275 ( -3.796 -2.192 -1.306) 4.574 10.796 ( 72.927 42.105 1.322) 84.220 12.567 ( 2.682 1.548 -3.453) 4.638 12.958 ( 6.188 3.573 3.041) 7.766 13.745 ( 4.306 2.486 7.358) 8.880 14.089 ( 1.244 0.718 2.339) 2.745 14.216 ( -43.159 -24.918 -8.501) 50.556 15.917 ( -9.732 -5.619 -2.275) 11.465 ======================= Grid point 739 (135/192) ======================= q-point: ( 0.07 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( -1.603 2.159 21.446) 21.614 1.986 ( 2.612 8.541 17.580) 19.719 2.583 ( -4.390 5.526 -6.927) 9.889 2.992 ( 8.480 2.087 -4.641) 9.890 3.742 ( 15.547 29.102 12.643) 35.334 5.061 ( 0.832 4.103 -18.900) 19.359 6.339 ( 3.815 5.633 -3.390) 7.601 6.358 ( 3.773 6.109 -0.936) 7.241 9.618 ( -38.420 -62.172 -0.602) 73.087 12.494 ( -3.413 -4.690 -3.059) 6.558 12.815 ( -5.914 -11.147 6.125) 14.027 13.449 ( -14.169 -23.066 5.687) 27.661 14.056 ( -0.291 -2.091 2.011) 2.916 14.935 ( 17.292 40.552 -3.273) 44.207 16.161 ( 13.628 9.605 -7.686) 18.359 ======================= Grid point 740 (136/192) ======================= q-point: ( 0.13 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( 1.113 6.507 15.333) 16.693 2.110 ( -1.227 12.034 25.409) 28.141 2.663 ( 6.921 6.332 -20.750) 22.772 3.150 ( 5.951 5.377 -5.809) 9.902 4.365 ( 22.271 25.028 15.261) 36.814 5.121 ( 2.412 3.002 -13.226) 13.775 6.486 ( 6.560 6.148 -9.605) 13.156 6.535 ( 7.008 9.204 -1.893) 11.722 8.419 ( -38.252 -37.997 -3.734) 54.046 12.353 ( -6.290 -7.789 -1.079) 10.069 12.517 ( -12.937 -15.447 12.740) 23.839 12.937 ( -17.856 -17.932 -0.882) 25.322 14.032 ( 0.056 -2.281 1.990) 3.028 15.469 ( 8.629 20.344 2.970) 22.297 16.504 ( 15.605 4.517 -12.555) 20.531 ======================= Grid point 741 (137/192) ======================= q-point: ( 0.20 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( 4.923 8.520 9.135) 13.427 2.190 ( -4.312 14.809 19.946) 25.214 2.906 ( 13.004 4.316 -20.320) 24.508 3.327 ( 6.417 8.737 -5.511) 12.161 4.875 ( 6.075 15.118 6.029) 17.373 5.302 ( 19.699 4.771 -0.052) 20.269 6.689 ( 8.084 6.750 -15.340) 18.607 6.745 ( 5.178 8.178 -3.507) 10.295 7.613 ( -21.155 -13.019 -1.665) 24.896 11.999 ( -16.787 -21.287 18.057) 32.573 12.194 ( -9.954 -6.580 -1.887) 12.081 12.499 ( -15.365 -13.137 -6.051) 21.102 14.015 ( -0.095 -0.785 1.902) 2.060 15.679 ( -0.002 8.609 4.251) 9.602 16.755 ( 10.698 -0.742 -11.282) 15.565 ======================= Grid point 742 (138/192) ======================= q-point: ( 0.27 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.927 ( 7.267 8.947 4.403) 12.339 2.272 ( -3.844 15.608 12.887) 20.603 3.165 ( 13.171 1.147 -16.804) 21.381 3.538 ( 5.589 11.155 -6.420) 14.031 4.927 ( -6.215 4.292 -2.205) 7.868 5.824 ( 28.562 5.208 8.502) 30.252 6.714 ( -4.980 -0.629 -8.508) 9.878 6.967 ( 8.246 11.892 -2.016) 14.611 7.520 ( 7.150 11.381 -5.185) 14.406 11.497 ( -15.690 -19.349 15.817) 29.508 11.950 ( -10.469 -6.912 -2.520) 12.796 12.103 ( -15.822 -12.418 -6.378) 21.100 14.015 ( -0.255 1.251 1.395) 1.890 15.682 ( -4.925 2.327 2.820) 6.134 16.866 ( 5.246 -4.193 -7.418) 10.006 ======================= Grid point 743 (139/192) ======================= q-point: ( 0.33 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.148 ( 7.315 9.129 1.288) 11.769 2.364 ( -2.731 13.550 7.455) 15.705 3.382 ( 10.898 -0.128 -14.153) 17.863 3.725 ( 2.685 10.930 -8.312) 13.991 4.821 ( -7.493 0.707 -1.721) 7.720 6.319 ( 25.283 -1.736 7.515) 26.434 6.697 ( 0.864 6.014 3.799) 7.165 7.220 ( 5.242 13.783 0.254) 14.748 7.868 ( 14.004 14.654 -9.598) 22.427 11.101 ( -9.469 -14.165 11.350) 20.473 11.666 ( -14.808 -12.543 -5.725) 20.233 11.728 ( -11.621 -6.407 -3.169) 13.643 14.028 ( -0.761 3.032 0.483) 3.163 15.590 ( -5.988 0.006 0.677) 6.026 16.869 ( 1.476 -5.912 -3.253) 6.907 ======================= Grid point 744 (140/192) ======================= q-point: ( 0.40 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.350 ( 4.996 8.882 -1.729) 10.336 2.440 ( -2.401 10.093 3.129) 10.836 3.530 ( 6.490 -1.242 -11.011) 12.842 3.841 ( -1.287 9.227 -9.762) 13.494 4.720 ( -4.098 0.655 -0.755) 4.218 6.644 ( 17.750 -9.057 6.972) 21.112 6.840 ( 5.748 8.765 6.297) 12.227 7.407 ( 0.271 12.781 2.175) 12.968 8.225 ( 10.100 11.815 -7.584) 17.295 10.895 ( -2.202 -8.258 10.759) 13.741 11.260 ( -14.117 -11.974 -11.994) 22.057 11.535 ( -5.965 -3.222 -0.180) 6.782 14.044 ( -1.633 4.011 -0.368) 4.347 15.502 ( -3.825 0.631 -1.418) 4.128 16.815 ( -0.222 -6.306 0.533) 6.332 ======================= Grid point 745 (141/192) ======================= q-point: ( 0.47 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.468 ( -0.757 3.940 -4.207) 5.814 2.502 ( -0.898 10.733 -1.166) 10.833 3.576 ( 1.455 -3.218 -6.760) 7.627 3.859 ( -5.725 6.487 -9.244) 12.662 4.705 ( 0.316 2.701 -2.675) 3.815 6.758 ( 9.587 -15.111 5.151) 18.622 7.021 ( 4.581 6.964 3.053) 8.877 7.471 ( -5.679 8.946 2.964) 11.003 8.414 ( 0.176 6.337 -5.323) 8.278 10.714 ( -9.288 -9.586 9.677) 16.486 11.126 ( 8.298 -0.509 -11.688) 14.343 11.461 ( -0.354 -0.083 0.669) 0.761 14.049 ( -2.420 4.017 -0.657) 4.736 15.487 ( 0.341 2.989 -3.298) 4.464 16.745 ( -0.602 -5.951 3.848) 7.112 ======================= Grid point 747 (142/192) ======================= q-point: (-0.47 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.457 ( -2.907 0.787 -5.457) 6.233 2.567 ( -3.694 9.322 -5.041) 11.223 3.526 ( -1.802 -5.328 -3.042) 6.394 3.776 ( -9.396 3.748 -7.811) 12.780 4.764 ( 1.456 4.543 -5.541) 7.312 6.678 ( 1.717 -20.301 2.712) 20.554 7.105 ( -1.634 3.532 -2.528) 4.640 7.390 ( -10.699 4.225 2.353) 11.741 8.338 ( -12.069 -0.643 -8.926) 15.025 10.557 ( 1.801 -2.569 11.555) 11.974 11.404 ( 18.231 4.935 -6.931) 20.119 11.520 ( 5.145 3.048 0.428) 5.995 14.042 ( -2.629 3.258 -0.258) 4.194 15.576 ( 4.636 5.641 -5.113) 8.914 16.674 ( -1.090 -5.562 6.832) 8.877 ======================= Grid point 748 (143/192) ======================= q-point: (-0.40 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.380 ( -4.590 -3.348 -7.387) 9.319 2.559 ( -7.347 8.230 -4.856) 12.054 3.416 ( -3.460 -7.453 -1.074) 8.287 3.619 ( -11.645 2.119 -7.240) 13.875 4.825 ( -0.709 5.321 -6.350) 8.315 6.409 ( -7.955 -22.256 2.703) 23.789 7.032 ( -7.029 -1.769 -8.004) 10.798 7.210 ( -12.517 1.252 -1.515) 12.670 8.031 ( -17.239 -4.772 -13.956) 22.688 10.761 ( 18.410 6.442 17.537) 26.229 11.690 ( 9.124 5.257 -0.477) 10.541 11.804 ( 20.415 5.843 -5.547) 21.947 14.026 ( -2.125 2.075 0.577) 3.026 15.747 ( 6.871 7.218 -7.075) 12.222 16.588 ( -2.688 -5.364 9.355) 11.113 ======================= Grid point 749 (144/192) ======================= q-point: (-0.33 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.224 ( -6.815 -7.931 -7.373) 12.795 2.476 ( -10.943 7.155 -1.581) 13.170 3.250 ( -6.023 -9.650 -0.629) 11.393 3.429 ( -11.700 1.138 -7.715) 14.061 4.830 ( -5.507 5.587 -4.313) 8.952 5.974 ( -15.462 -21.504 3.326) 26.694 6.867 ( -8.204 -3.688 -13.796) 16.469 6.984 ( -13.536 -0.735 -4.421) 14.259 7.757 ( -6.073 -3.172 -14.073) 15.652 11.269 ( 28.244 10.436 19.931) 36.110 11.926 ( 10.884 6.095 -1.636) 12.582 12.210 ( 19.769 4.743 -5.405) 21.036 14.012 ( -1.045 0.781 1.479) 1.972 15.925 ( 4.538 5.790 -8.777) 11.452 16.470 ( -5.138 -4.045 10.204) 12.120 ======================= Grid point 750 (145/192) ======================= q-point: (-0.27 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.985 ( -9.456 -10.822 -1.677) 14.469 2.333 ( -12.447 5.678 2.835) 13.972 3.012 ( -8.202 -11.944 -2.664) 14.732 3.241 ( -11.212 1.564 -7.024) 13.322 4.712 ( -15.217 3.837 1.775) 15.793 5.497 ( -14.461 -17.404 -1.978) 22.714 6.668 ( -10.259 -3.110 -16.073) 19.320 6.742 ( -13.103 -0.590 -1.308) 13.182 7.861 ( 20.523 1.700 -12.515) 24.098 11.893 ( 30.106 9.341 19.236) 36.927 12.175 ( 10.693 5.667 -2.282) 12.316 12.589 ( 19.434 3.210 -5.325) 20.404 14.008 ( 0.370 -0.223 2.150) 2.193 15.940 ( -7.013 -3.074 -5.014) 9.153 16.361 ( -5.489 2.920 3.351) 7.063 ======================= Grid point 751 (146/192) ======================= q-point: (-0.20 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( -8.860 -8.695 10.699) 16.388 2.165 ( -11.199 1.901 9.134) 14.576 2.756 ( -6.529 -11.460 -6.641) 14.767 3.081 ( -9.959 4.149 -4.890) 11.845 4.325 ( -28.963 -2.619 9.567) 30.614 5.188 ( -6.926 -7.138 -12.553) 16.015 6.477 ( -8.474 -1.635 -10.028) 13.231 6.522 ( -11.316 -0.265 -0.454) 11.329 8.511 ( 49.076 5.339 -7.443) 49.924 12.351 ( 11.220 1.778 -0.333) 11.365 12.488 ( 20.606 6.408 11.885) 24.636 12.982 ( 23.531 2.324 -1.462) 23.691 14.022 ( 1.638 -0.449 2.361) 2.909 15.603 ( -23.702 -9.365 -0.807) 25.498 16.303 ( -8.979 7.016 -5.939) 12.850 ======================= Grid point 756 (147/192) ======================= q-point: ( 0.13 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.800 ( -0.614 12.644 2.352) 12.876 2.389 ( 3.783 14.299 19.081) 24.142 2.814 ( 1.188 8.761 -16.631) 18.836 3.291 ( 7.783 8.379 -6.521) 13.165 4.846 ( 19.773 19.460 11.115) 29.887 5.207 ( -5.108 7.766 -7.927) 12.216 6.644 ( 6.086 9.250 -17.091) 20.364 6.741 ( 6.231 10.537 -0.682) 12.261 7.814 ( -19.066 -19.603 -7.295) 28.302 12.010 ( -12.061 -25.985 17.666) 33.657 12.248 ( -5.300 -10.488 -1.420) 11.837 12.594 ( -12.312 -16.373 -5.416) 21.190 14.006 ( 0.170 -0.197 2.224) 2.239 15.812 ( -1.723 12.958 3.086) 13.431 16.527 ( 12.474 -1.691 -7.901) 14.862 ======================= Grid point 757 (148/192) ======================= q-point: ( 0.20 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.948 ( 2.873 12.567 -1.656) 12.997 2.555 ( -4.934 20.072 20.377) 29.025 2.964 ( 9.959 1.772 -18.758) 21.312 3.531 ( 8.211 10.833 -7.119) 15.345 5.148 ( -10.348 9.973 -2.760) 14.634 5.386 ( 25.478 5.248 6.673) 26.856 6.783 ( -1.241 2.700 -13.600) 13.920 6.950 ( 7.694 12.998 -4.438) 15.743 7.579 ( -0.793 8.932 -4.482) 10.025 11.517 ( -12.934 -25.684 17.622) 33.727 12.036 ( -7.945 -9.164 -2.528) 12.389 12.217 ( -13.075 -15.012 -6.154) 20.837 14.024 ( 0.938 1.759 1.972) 2.804 15.825 ( -6.466 5.387 3.392) 9.074 16.680 ( 9.291 -6.080 -6.457) 12.845 ======================= Grid point 758 (149/192) ======================= q-point: ( 0.27 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.146 ( 5.247 12.296 -2.425) 13.586 2.630 ( -8.000 18.202 12.284) 23.371 3.184 ( 12.457 1.536 -11.238) 16.847 3.770 ( 5.794 11.471 -9.409) 15.927 5.020 ( -12.024 4.521 -2.586) 13.104 5.846 ( 24.769 -2.246 4.564) 25.286 6.779 ( -1.751 7.763 0.174) 7.960 7.245 ( 8.474 14.517 -4.121) 17.307 7.829 ( 9.613 18.210 -7.638) 21.962 11.084 ( -8.971 -20.774 13.365) 26.280 11.773 ( -11.847 -12.137 -3.166) 17.253 11.850 ( -11.638 -11.249 -5.394) 17.061 14.069 ( 0.664 4.099 1.310) 4.355 15.727 ( -8.191 2.009 2.107) 8.694 16.732 ( 5.428 -8.605 -3.597) 10.791 ======================= Grid point 759 (150/192) ======================= q-point: ( 0.33 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.362 ( 5.185 11.315 -2.933) 12.787 2.659 ( -7.144 14.261 5.818) 16.978 3.395 ( 9.002 1.922 -4.227) 10.129 3.955 ( 1.553 12.175 -13.002) 17.880 4.852 ( -9.945 2.148 -1.019) 10.225 6.189 ( 21.365 -10.360 2.692) 23.896 6.890 ( 1.769 12.656 6.844) 14.496 7.497 ( 4.232 12.246 0.655) 12.973 8.196 ( 10.074 17.776 -8.192) 22.013 10.813 ( -1.753 -13.742 9.350) 16.713 11.378 ( -14.909 -15.552 -7.946) 22.963 11.611 ( -7.376 -5.675 -1.628) 9.448 14.121 ( -0.749 5.860 0.430) 5.924 15.610 ( -6.869 2.042 0.390) 7.177 16.709 ( 2.919 -9.685 -0.462) 10.126 ======================= Grid point 760 (151/192) ======================= q-point: ( 0.40 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.525 ( 1.171 8.022 -4.261) 9.159 2.682 ( -4.884 12.503 0.954) 13.457 3.515 ( 3.365 -0.057 1.711) 3.776 4.052 ( -5.117 12.106 -15.168) 20.070 4.754 ( -3.238 2.676 -1.008) 4.320 6.368 ( 15.082 -17.386 2.281) 23.129 7.061 ( 2.405 12.325 5.961) 13.900 7.622 ( -1.638 7.578 3.662) 8.574 8.483 ( 3.365 13.694 -5.571) 15.161 10.714 ( -0.562 -9.471 10.455) 14.118 11.027 ( -4.664 -10.571 -13.613) 17.856 11.478 ( -2.797 -2.391 -0.260) 3.689 14.153 ( -2.761 6.294 -0.106) 6.874 15.548 ( -3.306 4.148 -1.385) 5.482 16.653 ( 2.088 -9.585 2.480) 10.119 ======================= Grid point 761 (152/192) ======================= q-point: (-0.53 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.546 ( -4.483 3.489 -4.261) 7.101 2.746 ( -3.188 12.127 -5.008) 13.503 3.513 ( -1.649 -2.881 6.225) 7.055 4.013 ( -10.909 8.593 -13.411) 19.306 4.793 ( 1.654 6.299 -4.140) 7.717 6.368 ( 8.183 -22.338 1.597) 23.844 7.187 ( -0.946 8.372 0.950) 8.479 7.592 ( -7.557 2.840 4.510) 9.248 8.550 ( -8.391 6.651 -5.965) 12.257 10.526 ( -4.366 -8.253 7.812) 12.173 11.121 ( 16.446 -0.113 -8.640) 18.577 11.471 ( 2.808 0.933 0.055) 2.959 14.149 ( -4.282 5.320 0.040) 6.829 15.585 ( 1.245 6.647 -3.168) 7.468 16.595 ( 1.855 -8.657 5.074) 10.205 ======================= Grid point 762 (153/192) ======================= q-point: (-0.47 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.461 ( -6.825 -0.487 -5.749) 8.937 2.786 ( -6.021 11.370 -7.546) 14.916 3.410 ( -4.536 -6.319 8.084) 11.219 3.868 ( -12.953 5.035 -11.104) 17.789 4.900 ( 0.805 9.274 -5.825) 10.981 6.216 ( 1.571 -24.363 0.449) 24.417 7.163 ( -7.787 1.322 -2.766) 8.369 7.438 ( -11.492 1.038 0.883) 11.572 8.326 ( -19.068 -0.929 -10.369) 21.725 10.538 ( 10.824 0.833 13.011) 16.946 11.477 ( 21.313 2.287 -5.983) 22.255 11.589 ( 7.786 3.530 -0.654) 8.574 14.115 ( -4.595 3.488 0.682) 5.809 15.717 ( 5.085 7.803 -4.831) 10.492 16.541 ( 0.892 -6.937 7.070) 9.945 ======================= Grid point 763 (154/192) ======================= q-point: (-0.40 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.299 ( -8.880 -4.596 -7.198) 12.320 2.758 ( -10.255 10.852 -4.434) 15.576 3.235 ( -5.337 -11.063 5.027) 13.272 3.678 ( -13.520 3.562 -9.072) 16.666 4.990 ( -2.609 11.238 -4.850) 12.514 5.933 ( -6.435 -23.598 1.126) 24.485 6.982 ( -9.416 -3.337 -5.969) 11.637 7.222 ( -14.101 0.144 -5.964) 15.311 7.950 ( -18.852 -3.652 -11.309) 22.286 10.890 ( 23.876 6.245 17.391) 30.191 11.789 ( 11.035 4.008 -1.236) 11.805 11.882 ( 21.251 2.092 -5.701) 22.101 14.066 ( -3.747 1.521 1.446) 4.295 15.890 ( 5.901 5.237 -5.409) 9.566 16.489 ( -0.941 -2.756 7.033) 7.612 ======================= Grid point 764 (155/192) ======================= q-point: (-0.33 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( -10.620 -7.394 -5.727) 14.151 2.634 ( -14.538 6.723 6.753) 17.382 3.016 ( -5.708 -12.186 -5.392) 14.497 3.477 ( -13.220 3.188 -7.470) 15.516 5.023 ( -8.925 13.589 -1.260) 16.306 5.532 ( -12.397 -21.016 2.271) 24.506 6.817 ( -7.460 -1.566 -15.326) 17.117 6.964 ( -13.745 -1.173 -4.444) 14.494 7.684 ( -4.115 -4.540 -9.064) 10.941 11.437 ( 30.112 6.221 19.031) 36.161 12.026 ( 11.618 3.205 -2.270) 12.263 12.256 ( 20.292 0.007 -5.707) 21.080 14.022 ( -2.051 0.213 2.036) 2.898 15.966 ( 0.105 -3.567 -1.376) 3.825 16.479 ( -1.852 6.573 0.722) 6.867 ======================= Grid point 772 (156/192) ======================= q-point: ( 0.20 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.207 ( 2.497 12.587 -5.158) 13.830 2.952 ( 0.492 18.171 21.385) 28.067 2.986 ( 4.436 0.758 -18.565) 19.102 3.747 ( 9.287 10.553 -9.259) 16.833 5.211 ( 2.675 -2.038 -3.234) 4.666 5.567 ( 0.556 10.736 1.624) 10.872 6.893 ( -0.838 9.354 -3.173) 9.913 7.231 ( 8.874 13.719 -7.451) 17.958 7.878 ( 6.904 18.849 -7.939) 21.587 11.005 ( -8.155 -24.139 15.639) 29.896 11.826 ( -7.793 -12.184 -1.945) 14.593 11.898 ( -9.766 -15.918 -5.979) 19.609 14.082 ( 2.352 3.835 1.756) 4.829 15.883 ( -6.646 0.121 0.691) 6.683 16.545 ( 5.461 -6.437 -0.499) 8.456 ======================= Grid point 773 (157/192) ======================= q-point: ( 0.27 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.395 ( 4.497 11.849 -3.649) 13.189 2.922 ( -7.770 8.770 -2.462) 11.973 3.266 ( 10.536 7.551 7.826) 15.141 4.006 ( 7.129 12.436 -12.478) 19.005 5.099 ( -12.867 3.177 -1.623) 13.353 5.752 ( 15.587 -6.729 -1.270) 17.025 7.011 ( 0.467 14.154 4.819) 14.959 7.505 ( 7.537 10.439 -2.664) 13.148 8.230 ( 8.989 21.228 -8.161) 24.455 10.696 ( -2.948 -16.927 10.453) 20.112 11.461 ( -13.558 -17.533 -5.922) 22.942 11.660 ( -6.101 -8.474 -2.383) 10.710 14.171 ( 1.907 5.666 1.097) 6.078 15.764 ( -7.393 1.757 1.081) 7.675 16.541 ( 3.798 -9.821 0.124) 10.530 ======================= Grid point 774 (158/192) ======================= q-point: ( 0.33 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.579 ( 3.189 9.910 -3.911) 11.121 2.881 ( -5.718 6.943 -3.783) 9.758 3.464 ( 4.903 4.639 12.057) 13.818 4.238 ( 1.972 16.534 -15.568) 22.795 4.902 ( -11.438 2.715 -0.517) 11.767 5.918 ( 15.898 -16.401 -1.489) 22.891 7.171 ( 0.811 14.298 6.710) 15.815 7.676 ( 2.668 5.115 2.276) 6.202 8.572 ( 5.590 19.006 -5.679) 20.609 10.574 ( 3.856 -9.445 6.454) 12.072 11.052 ( -12.263 -16.514 -8.986) 22.446 11.502 ( -3.867 -4.964 -1.132) 6.393 14.248 ( -0.349 6.308 0.403) 6.330 15.680 ( -5.797 5.133 0.506) 7.760 16.492 ( 3.367 -11.567 1.722) 12.169 ======================= Grid point 775 (159/192) ======================= q-point: ( 0.40 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.666 ( -3.270 5.797 -4.302) 7.925 2.884 ( -1.370 6.697 -7.075) 9.838 3.528 ( -0.851 1.239 15.693) 15.765 4.334 ( -11.527 15.313 -15.290) 24.519 4.831 ( 0.382 5.450 -2.133) 5.865 5.965 ( 11.901 -22.228 -0.975) 25.232 7.305 ( -1.063 11.176 4.017) 11.924 7.700 ( -2.840 0.479 5.077) 5.837 8.756 ( -3.995 12.516 -3.649) 13.635 10.523 ( -4.064 -8.888 5.663) 11.295 10.855 ( 9.020 -6.374 -10.749) 15.412 11.439 ( 0.615 -1.526 -0.555) 1.736 14.276 ( -3.350 5.416 0.233) 6.373 15.671 ( -2.733 7.863 -0.766) 8.360 16.440 ( 4.126 -11.147 3.617) 12.425 ======================= Grid point 777 (160/192) ======================= q-point: (-0.53 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.598 ( -7.850 1.550 -4.098) 8.990 2.942 ( -0.625 6.532 -12.092) 13.758 3.464 ( -6.150 -1.880 18.949) 20.011 4.185 ( -16.427 7.625 -12.980) 22.281 4.971 ( 3.280 11.275 -4.758) 12.670 5.898 ( 7.074 -23.032 -1.314) 24.130 7.318 ( -7.052 3.395 1.167) 7.913 7.611 ( -7.013 0.359 3.866) 8.016 8.652 ( -16.641 2.851 -6.457) 18.076 10.412 ( 2.468 -2.447 6.888) 7.715 11.116 ( 20.667 -0.537 -7.032) 21.837 11.493 ( 5.713 1.070 -0.735) 5.859 14.242 ( -5.441 3.535 0.646) 6.520 15.736 ( 1.089 7.290 -2.192) 7.690 16.419 ( 4.497 -7.740 5.043) 10.274 ======================= Grid point 778 (161/192) ======================= q-point: (-0.47 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.436 ( -10.367 -1.855 -4.790) 11.570 2.980 ( -2.459 6.263 -15.743) 17.121 3.273 ( -11.097 -6.420 20.623) 24.283 3.963 ( -15.007 3.895 -11.740) 19.448 5.124 ( 0.977 10.767 -3.805) 11.461 5.760 ( 0.855 -17.926 -1.866) 18.043 7.132 ( -11.917 -4.440 1.477) 12.803 7.466 ( -11.778 2.039 -3.064) 12.340 8.290 ( -22.651 -2.678 -9.357) 24.654 10.590 ( 15.922 4.220 12.312) 20.565 11.495 ( 22.211 -0.425 -5.450) 22.874 11.649 ( 9.987 2.060 -1.886) 10.371 14.167 ( -5.795 1.495 1.255) 6.115 15.834 ( 4.048 1.797 -2.137) 4.917 16.447 ( 3.738 -0.492 4.227) 5.664 ======================= Grid point 789 (162/192) ======================= q-point: ( 0.27 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.608 ( 4.589 9.041 -3.936) 10.876 2.990 ( -2.268 -0.320 -12.917) 13.118 3.444 ( 4.653 8.030 22.079) 23.951 4.285 ( 10.839 15.248 -12.843) 22.692 5.129 ( -4.920 -1.180 -1.315) 5.228 5.600 ( -1.803 -7.280 -4.803) 8.906 7.295 ( 1.701 12.749 5.183) 13.867 7.645 ( 5.031 3.492 1.271) 6.254 8.652 ( 8.185 19.422 -5.988) 21.910 10.437 ( 0.809 -7.927 5.890) 9.909 11.095 ( -12.434 -18.213 -6.914) 23.111 11.508 ( -3.332 -6.320 -1.287) 7.260 14.281 ( 3.076 4.934 0.734) 5.860 15.802 ( -1.570 2.055 0.200) 2.594 16.355 ( -1.479 -8.235 2.794) 8.820 ======================= Grid point 790 (163/192) ======================= q-point: ( 0.33 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.753 ( 1.473 7.379 -5.391) 9.256 2.938 ( -2.077 -0.662 -9.501) 9.748 3.554 ( 1.095 3.495 21.519) 21.828 4.622 ( 4.528 20.967 -12.154) 24.655 4.956 ( -12.685 2.527 -0.810) 12.959 5.538 ( 9.882 -20.918 -5.470) 23.773 7.435 ( -0.116 11.416 5.547) 12.693 7.704 ( 1.055 -2.033 4.246) 4.824 8.920 ( 1.620 14.065 -1.778) 14.270 10.451 ( 4.850 -2.332 1.294) 5.535 10.736 ( -7.103 -14.188 -8.606) 18.050 11.420 ( -1.074 -2.953 -0.932) 3.277 14.356 ( -0.063 4.014 0.297) 4.026 15.820 ( -3.136 8.668 1.120) 9.285 16.252 ( 2.383 -12.050 2.679) 12.572 ======================= Grid point 791 (164/192) ======================= q-point: (-0.60 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.751 ( -6.966 2.477 -5.065) 8.961 2.951 ( 2.808 0.628 -11.095) 11.462 3.553 ( -3.637 0.847 22.482) 22.790 4.593 ( -20.827 8.064 -10.232) 24.566 5.006 ( 5.757 11.172 -3.316) 12.998 5.517 ( 11.913 -19.412 -4.993) 23.316 7.474 ( -6.419 4.029 4.062) 8.598 7.677 ( -0.742 -0.991 5.132) 5.279 8.939 ( -10.982 4.444 -1.831) 11.987 10.402 ( -3.761 -1.967 0.562) 4.282 10.764 ( 16.938 -3.001 -7.578) 18.797 11.419 ( 2.938 -0.460 -0.873) 3.099 14.355 ( -3.593 2.148 0.356) 4.201 15.835 ( -4.528 6.510 0.380) 7.939 16.235 ( 7.599 -7.415 3.478) 11.173 ======================= Grid point 805 (165/192) ======================= q-point: ( 0.33 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 308 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.877 ( -2.227 -4.454 -7.989) 9.414 2.877 ( 2.227 4.454 -7.989) 9.414 3.590 ( -0.000 -0.000 22.840) 22.840 4.991 ( -2.065 -4.131 -1.253) 4.785 4.991 ( 2.065 4.131 -1.253) 4.785 5.164 ( -0.000 0.000 -15.290) 15.290 7.615 ( -2.763 -5.526 5.145) 8.040 7.615 ( 2.763 5.526 5.145) 8.040 9.072 ( -0.000 -0.000 0.881) 0.881 10.506 ( -3.696 -7.391 -5.169) 9.747 10.506 ( 3.696 7.391 -5.169) 9.747 11.389 ( -0.000 -0.000 -0.909) 0.909 14.398 ( -0.000 -0.000 0.202) 0.202 16.019 ( -4.812 -9.624 2.181) 10.979 16.019 ( 4.812 9.624 2.181) 10.979 ======================= Grid point 964 (166/192) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( 0.000 0.000 0.000) 0.000 1.932 ( 0.000 0.000 0.000) 0.000 2.803 ( 0.000 0.000 -0.000) 0.000 2.803 ( 0.000 -0.000 -0.000) 0.000 3.086 ( 0.000 0.000 0.000) 0.000 4.663 ( 0.000 0.000 0.000) 0.000 6.230 ( 0.000 -0.000 0.000) 0.000 6.230 ( -0.000 0.000 0.000) 0.000 12.494 ( 0.000 0.000 0.000) 0.000 12.559 ( 0.000 0.000 0.000) 0.000 12.559 ( 0.000 -0.000 0.000) 0.000 13.051 ( 0.000 -0.000 0.000) 0.000 14.130 ( 0.000 -0.000 0.000) 0.000 14.130 ( 0.000 0.000 0.000) 0.000 15.779 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 966 (167/192) ======================= q-point: ( 0.07 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( -0.736 -0.425 8.405) 8.448 1.986 ( 4.418 2.551 -10.417) 11.599 2.604 ( -8.372 -4.834 7.091) 11.989 2.838 ( 2.957 1.707 -4.290) 5.482 3.477 ( 24.487 14.138 -0.253) 28.277 4.718 ( 4.568 2.637 0.238) 5.280 6.257 ( 2.215 1.279 0.441) 2.596 6.270 ( 3.368 1.945 -0.502) 3.921 10.803 ( -73.626 -42.508 0.222) 85.016 12.526 ( -2.886 -1.666 0.340) 3.350 12.990 ( -4.758 -2.747 0.001) 5.494 13.877 ( -13.721 -7.922 -3.677) 16.265 14.063 ( 51.434 29.695 4.513) 59.562 14.118 ( -0.965 -0.557 -0.360) 1.171 15.908 ( 9.592 5.538 -0.983) 11.120 ======================= Grid point 968 (168/192) ======================= q-point: ( 0.13 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.916 ( 0.718 0.414 13.144) 13.171 2.102 ( 4.119 2.378 -22.781) 23.273 2.521 ( 2.387 1.378 21.226) 21.405 2.936 ( 5.370 3.100 -6.045) 8.660 4.095 ( 26.978 15.576 -2.851) 31.282 4.871 ( 8.916 5.147 2.352) 10.560 6.328 ( 3.763 2.173 0.193) 4.350 6.385 ( 6.478 3.740 -0.685) 7.512 9.218 ( -60.725 -35.060 2.000) 70.148 12.424 ( -5.855 -3.380 0.310) 6.767 12.829 ( -9.003 -5.198 -0.558) 10.411 13.339 ( -26.957 -15.563 0.869) 31.139 14.089 ( -1.471 -0.849 -0.490) 1.768 15.108 ( 33.847 19.542 4.051) 39.293 16.161 ( 11.477 6.626 -5.611) 14.391 ======================= Grid point 970 (169/192) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.966 ( 3.633 2.098 14.087) 14.699 2.154 ( 1.343 0.775 -13.464) 13.552 2.711 ( 12.044 6.953 17.955) 22.711 3.084 ( 7.320 4.226 -5.822) 10.264 4.604 ( 13.896 8.023 -7.711) 17.802 5.197 ( 20.846 12.036 7.024) 25.075 6.432 ( 5.184 2.993 -0.798) 6.039 6.566 ( 8.939 5.161 -0.490) 10.333 8.062 ( -37.354 -21.566 5.968) 43.543 12.256 ( -8.548 -4.935 -0.129) 9.871 12.561 ( -16.179 -9.341 -8.740) 20.625 12.696 ( -25.378 -14.652 9.047) 30.669 14.055 ( -1.395 -0.806 -0.352) 1.649 15.635 ( 12.424 7.173 7.441) 16.161 16.426 ( 10.946 6.320 -11.267) 16.932 ======================= Grid point 972 (170/192) ======================= q-point: ( 0.27 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.078 ( 5.716 3.300 12.559) 14.188 2.201 ( 2.848 1.644 -0.727) 3.368 2.995 ( 11.231 6.485 10.498) 16.686 3.270 ( 8.521 4.919 -4.846) 10.967 4.765 ( 2.053 1.185 -6.074) 6.520 5.776 ( 26.240 15.150 5.516) 30.798 6.564 ( 6.128 3.538 0.797) 7.121 6.791 ( 10.149 5.860 -0.136) 11.720 7.525 ( -8.777 -5.068 8.873) 13.470 11.974 ( -27.754 -16.024 -9.469) 33.417 12.036 ( -10.130 -5.849 -0.618) 11.714 12.294 ( -15.207 -8.780 7.799) 19.214 14.027 ( -0.984 -0.568 -0.135) 1.144 15.756 ( -0.447 -0.258 7.022) 7.041 16.645 ( 7.495 4.327 -11.889) 14.706 ======================= Grid point 974 (171/192) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.216 ( 5.773 3.333 9.664) 11.740 2.278 ( 3.438 1.985 4.051) 5.672 3.209 ( 7.290 4.209 5.724) 10.180 3.469 ( 8.244 4.760 -3.632) 10.189 4.759 ( -1.846 -1.066 -2.764) 3.490 6.344 ( 21.878 12.631 3.050) 25.446 6.724 ( 7.791 4.498 7.481) 11.701 7.023 ( 9.481 5.474 0.085) 10.949 7.591 ( 11.946 6.897 6.189) 15.119 11.378 ( -22.583 -13.038 -11.436) 28.474 11.800 ( -9.749 -5.629 -0.761) 11.283 11.915 ( -17.405 -10.049 6.646) 21.168 14.009 ( -0.550 -0.318 -0.031) 0.636 15.674 ( -5.544 -3.201 4.754) 7.974 16.770 ( 3.464 2.000 -9.223) 10.053 ======================= Grid point 976 (172/192) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.333 ( 4.113 2.374 6.035) 7.680 2.347 ( 2.386 1.377 3.236) 4.249 3.345 ( 4.547 2.625 2.760) 5.932 3.639 ( 6.048 3.492 -2.262) 7.341 4.704 ( -2.459 -1.420 -0.290) 2.854 6.767 ( 14.063 8.119 1.401) 16.299 6.909 ( 7.451 4.302 9.022) 12.467 7.215 ( 6.732 3.887 0.089) 7.774 7.957 ( 17.010 9.821 4.415) 20.131 10.967 ( -11.905 -6.873 -13.945) 19.581 11.494 ( -18.364 -10.602 7.340) 22.439 11.600 ( -7.077 -4.086 -0.522) 8.188 14.000 ( -0.246 -0.142 -0.031) 0.286 15.537 ( -5.510 -3.181 2.594) 6.871 16.818 ( 0.932 0.538 -5.599) 5.701 ======================= Grid point 978 (173/192) ======================= q-point: ( 0.47 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.385 ( 0.813 0.469 1.030) 1.393 2.399 ( 1.474 0.851 2.047) 2.662 3.419 ( 1.706 0.985 0.821) 2.134 3.737 ( 2.229 1.287 -0.769) 2.686 4.660 ( -1.091 -0.630 0.246) 1.284 6.981 ( 4.289 2.476 0.868) 5.028 7.044 ( 3.524 2.035 3.324) 5.255 7.324 ( 2.427 1.401 0.023) 2.803 8.270 ( 7.877 4.548 2.226) 9.364 10.855 ( 2.115 1.221 -12.548) 12.784 11.102 ( -13.783 -7.958 9.054) 18.310 11.485 ( -2.587 -1.493 -0.167) 2.991 13.997 ( -0.066 -0.038 -0.021) 0.079 15.443 ( -2.229 -1.287 0.812) 2.699 16.827 ( 0.070 0.040 -1.851) 1.852 ======================= Grid point 996 (174/192) ======================= q-point: ( 0.07 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( -1.214 -2.103 0.000) 2.428 2.108 ( 5.124 8.875 0.000) 10.248 2.510 ( -1.399 -2.424 0.000) 2.799 2.902 ( 2.678 4.639 -0.000) 5.356 3.931 ( 16.250 28.146 0.000) 32.500 4.814 ( 3.765 6.521 0.000) 7.530 6.298 ( 1.602 2.774 0.000) 3.203 6.355 ( 3.736 6.471 0.000) 7.472 9.610 ( -37.786 -65.447 0.000) 75.571 12.461 ( -2.797 -4.844 0.000) 5.594 12.882 ( -4.561 -7.899 0.000) 9.121 13.509 ( -14.856 -25.731 0.000) 29.712 14.077 ( -0.881 -1.526 0.000) 1.763 14.895 ( 23.616 40.904 0.000) 47.232 16.085 ( 6.200 10.739 0.000) 12.400 ======================= Grid point 998 (175/192) ======================= q-point: ( 0.13 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( 2.384 -3.066 4.499) 5.944 2.277 ( -0.730 13.292 -11.491) 17.586 2.572 ( 9.019 3.781 16.086) 18.825 3.024 ( 5.287 5.834 -3.620) 8.666 4.509 ( 15.924 24.208 -4.038) 29.256 4.987 ( 11.075 5.501 3.696) 12.906 6.371 ( 3.817 2.653 -0.275) 4.657 6.523 ( 5.941 9.469 -0.267) 11.182 8.406 ( -35.119 -40.690 2.356) 53.801 12.330 ( -5.936 -6.088 0.022) 8.503 12.677 ( -8.812 -9.776 -1.745) 13.277 12.916 ( -21.784 -25.583 2.047) 33.663 14.051 ( -0.181 -1.921 -0.246) 1.945 15.543 ( 13.904 20.398 3.900) 24.992 16.308 ( 8.743 7.168 -5.576) 12.606 ======================= Grid point 1000 (176/192) ======================= q-point: ( 0.20 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( 6.852 -1.386 6.927) 9.842 2.361 ( -4.693 14.946 -3.314) 16.012 2.839 ( 13.270 5.818 13.652) 19.907 3.202 ( 7.130 7.711 -5.160) 11.701 4.815 ( -0.754 12.078 -6.883) 13.922 5.411 ( 27.285 8.220 6.377) 29.201 6.492 ( 6.136 4.118 -0.572) 7.412 6.735 ( 6.442 10.229 0.066) 12.088 7.662 ( -16.346 -14.935 6.172) 22.985 12.129 ( -9.635 -9.132 -1.021) 13.314 12.244 ( -23.043 -20.177 -7.810) 31.608 12.417 ( -11.363 -12.857 7.953) 18.912 14.034 ( -0.265 -0.610 -0.180) 0.689 15.796 ( 0.348 7.640 6.813) 10.243 16.524 ( 9.533 3.031 -10.225) 14.304 ======================= Grid point 1002 (177/192) ======================= q-point: ( 0.27 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.067 ( 8.660 1.691 7.942) 11.872 2.426 ( -4.759 13.978 2.174) 14.925 3.102 ( 10.209 5.182 9.731) 15.026 3.411 ( 6.743 8.538 -5.398) 12.145 4.836 ( -5.188 5.325 -4.027) 8.456 5.965 ( 27.872 2.958 3.991) 28.312 6.662 ( 6.628 7.235 3.755) 10.506 6.953 ( 8.054 9.382 0.386) 12.370 7.536 ( 3.687 7.246 6.229) 10.241 11.598 ( -21.644 -20.633 -8.606) 31.116 11.915 ( -10.072 -6.372 -0.596) 11.933 12.069 ( -13.809 -13.270 5.538) 19.936 14.029 ( -0.672 1.226 -0.067) 1.399 15.771 ( -6.681 1.271 5.756) 8.910 16.682 ( 7.019 -0.616 -9.722) 12.007 ======================= Grid point 1004 (178/192) ======================= q-point: ( 0.33 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.237 ( 6.894 4.183 6.324) 10.248 2.471 ( -4.551 11.136 3.089) 12.421 3.301 ( 6.038 6.217 6.186) 10.648 3.593 ( 5.034 6.776 -4.459) 9.547 4.774 ( -5.623 2.222 -1.055) 6.138 6.413 ( 24.319 -4.885 1.889) 24.877 6.856 ( 5.784 8.495 9.098) 13.726 7.209 ( 7.572 12.542 -0.865) 14.677 7.817 ( 12.932 14.913 4.816) 20.318 11.092 ( -14.655 -14.892 -11.717) 23.955 11.662 ( -14.643 -13.281 5.624) 20.553 11.696 ( -9.849 -6.334 -0.267) 11.713 14.033 ( -1.329 2.922 -0.058) 3.211 15.636 ( -8.058 -0.776 3.649) 8.880 16.760 ( 4.215 -2.945 -6.909) 8.612 ======================= Grid point 1006 (179/192) ======================= q-point: ( 0.40 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.373 ( 2.889 5.092 2.953) 6.557 2.492 ( -4.490 8.567 2.117) 9.901 3.434 ( 1.402 7.042 2.867) 7.732 3.716 ( 2.820 3.819 -2.449) 5.342 4.704 ( -3.930 1.197 0.392) 4.127 6.708 ( 18.791 -11.534 0.052) 22.048 7.004 ( 1.963 6.394 7.322) 9.917 7.425 ( 1.406 13.170 -0.590) 13.258 8.190 ( 10.849 12.789 3.864) 17.210 10.829 ( -2.186 -6.443 -13.275) 14.917 11.245 ( -15.041 -13.862 7.753) 21.875 11.529 ( -4.939 -3.092 -0.383) 5.840 14.039 ( -2.034 4.040 -0.066) 4.524 15.506 ( -5.727 0.071 1.710) 5.978 16.782 ( 2.727 -3.976 -3.478) 5.944 ======================= Grid point 1008 (180/192) ======================= q-point: ( 0.47 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.428 ( -2.080 3.602 0.000) 4.159 2.492 ( -4.376 7.580 0.000) 8.752 3.483 ( -3.289 5.696 0.000) 6.577 3.761 ( -0.621 1.076 0.000) 1.242 4.674 ( -1.158 2.006 0.000) 2.316 6.818 ( 10.425 -18.057 0.000) 20.851 7.051 ( -2.540 4.400 0.000) 5.080 7.505 ( -5.900 10.219 0.000) 11.800 8.363 ( -2.660 4.607 0.000) 5.319 10.864 ( 1.429 -2.475 0.000) 2.858 10.948 ( 2.856 -4.946 0.000) 5.711 11.469 ( 0.119 -0.207 0.000) 0.239 14.042 ( -2.502 4.333 0.000) 5.003 15.454 ( -1.417 2.455 0.000) 2.834 16.785 ( 2.414 -4.181 0.000) 4.828 ======================= Grid point 1030 (181/192) ======================= q-point: ( 0.13 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( 1.534 2.657 0.000) 3.068 2.544 ( 5.644 9.776 0.000) 11.288 2.695 ( 6.037 10.456 -0.000) 12.074 3.176 ( 5.363 9.289 0.000) 10.725 5.016 ( 13.010 22.534 -0.000) 26.020 5.072 ( 2.926 5.068 0.000) 5.852 6.456 ( 3.619 6.268 0.000) 7.238 6.735 ( 6.115 10.592 0.000) 12.231 7.737 ( -13.125 -22.733 0.000) 26.250 12.169 ( -6.341 -10.983 0.000) 12.682 12.355 ( -16.127 -27.932 0.000) 32.253 12.442 ( -7.882 -13.652 -0.000) 15.764 14.030 ( -0.051 -0.089 0.000) 0.103 15.848 ( 5.175 8.963 0.000) 10.349 16.438 ( 3.416 5.916 0.000) 6.831 ======================= Grid point 1032 (182/192) ======================= q-point: ( 0.20 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.975 ( 6.377 6.440 3.310) 9.649 2.646 ( -3.614 10.903 -3.124) 11.904 2.977 ( 11.748 9.727 9.388) 17.909 3.385 ( 6.760 9.828 -3.705) 12.491 5.053 ( -9.390 10.499 -3.973) 14.635 5.513 ( 24.349 2.396 3.915) 24.778 6.632 ( 6.759 10.050 0.774) 12.136 6.924 ( 5.649 8.485 0.519) 10.207 7.560 ( 1.802 5.206 2.565) 6.077 11.711 ( -18.245 -26.082 -3.214) 31.992 12.004 ( -8.192 -8.711 -0.307) 11.962 12.135 ( -10.558 -15.400 2.246) 18.807 14.045 ( 0.651 1.776 -0.050) 1.892 15.904 ( -4.433 2.464 3.816) 6.348 16.550 ( 5.800 -0.041 -5.391) 7.918 ======================= Grid point 1034 (183/192) ======================= q-point: ( 0.27 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.180 ( 7.306 8.971 4.495) 12.412 2.670 ( -4.731 9.007 -0.707) 10.198 3.265 ( 8.329 12.353 9.890) 17.882 3.583 ( 5.170 7.978 -6.174) 11.336 4.959 ( -10.574 6.445 -1.622) 12.489 5.914 ( 24.208 -6.815 2.165) 25.242 6.863 ( 5.896 12.225 5.975) 14.829 7.171 ( 10.473 12.508 -1.480) 16.380 7.791 ( 9.327 16.606 3.397) 19.347 11.171 ( -15.123 -21.015 -6.670) 26.737 11.757 ( -12.361 -14.338 3.671) 19.284 11.788 ( -9.190 -9.555 -0.784) 13.281 14.082 ( 0.146 4.008 -0.086) 4.012 15.791 ( -8.904 0.488 3.932) 9.746 16.628 ( 5.599 -4.416 -6.012) 9.327 ======================= Grid point 1036 (184/192) ======================= q-point: ( 0.33 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.381 ( 4.598 9.089 3.102) 10.648 2.670 ( -4.861 7.920 0.559) 9.309 3.506 ( 3.211 14.852 8.215) 17.274 3.719 ( 2.568 5.552 -6.736) 9.099 4.835 ( -8.836 3.511 0.518) 9.522 6.217 ( 21.904 -13.456 0.352) 25.709 7.058 ( 2.416 11.265 7.504) 13.750 7.473 ( 7.733 12.449 -2.281) 14.832 8.158 ( 10.877 18.415 4.218) 21.800 10.802 ( -6.210 -13.325 -9.901) 17.724 11.346 ( -14.414 -17.085 4.989) 22.903 11.588 ( -6.300 -5.208 -0.558) 8.193 14.124 ( -1.246 5.818 -0.148) 5.952 15.641 ( -8.510 1.408 2.533) 8.990 16.659 ( 4.671 -6.846 -4.105) 9.249 ======================= Grid point 1038 (185/192) ======================= q-point: ( 0.40 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.505 ( -0.172 7.094 0.809) 7.142 2.663 ( -4.824 7.614 0.592) 9.033 3.658 ( -4.088 15.561 4.141) 16.614 3.784 ( 0.068 2.884 -3.908) 4.858 4.743 ( -4.515 2.557 0.631) 5.227 6.391 ( 16.371 -19.166 -0.212) 25.207 7.162 ( -2.206 8.947 3.261) 9.775 7.652 ( 0.309 8.591 -0.920) 8.646 8.456 ( 2.326 13.416 2.400) 13.827 10.720 ( 7.284 -4.236 -10.419) 13.400 10.950 ( -10.995 -15.030 7.582) 20.107 11.474 ( -2.061 -2.399 -0.181) 3.168 14.151 ( -2.929 6.513 -0.085) 7.142 15.544 ( -5.222 3.873 0.855) 6.558 16.663 ( 4.435 -7.736 -1.414) 9.028 ======================= Grid point 1062 (186/192) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.162 ( 6.474 11.213 0.000) 12.948 2.764 ( 1.300 2.251 -0.000) 2.600 3.259 ( 9.687 16.779 0.000) 19.374 3.574 ( 4.928 8.535 0.000) 9.855 5.174 ( 0.023 0.040 0.000) 0.046 5.573 ( 3.224 5.584 0.000) 6.447 6.877 ( 7.686 13.312 0.000) 15.372 7.135 ( 7.768 13.454 0.000) 15.535 7.797 ( 9.347 16.189 0.000) 18.694 11.197 ( -13.833 -23.960 0.000) 27.666 11.795 ( -10.598 -18.356 0.000) 21.195 11.819 ( -5.536 -9.589 -0.000) 11.073 14.102 ( 2.115 3.664 0.000) 4.231 15.890 ( -1.977 -3.424 0.000) 3.954 16.539 ( -0.498 -0.862 0.000) 0.996 ======================= Grid point 1064 (187/192) ======================= q-point: ( 0.27 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.390 ( 5.989 10.869 1.325) 12.481 2.784 ( -1.488 3.052 -0.348) 3.414 3.600 ( 7.260 19.768 8.640) 22.763 3.722 ( 3.883 5.833 -7.532) 10.288 5.077 ( -11.920 4.757 0.332) 12.838 5.734 ( 16.273 -10.222 0.081) 19.217 7.126 ( 4.773 13.128 3.877) 14.496 7.437 ( 9.650 12.913 -1.954) 16.238 8.165 ( 11.158 20.211 1.879) 23.163 10.782 ( -9.113 -16.914 -3.653) 19.557 11.401 ( -12.658 -19.083 1.712) 22.963 11.631 ( -5.728 -7.463 -0.295) 9.413 14.182 ( 1.432 5.530 -0.093) 5.713 15.794 ( -6.231 0.070 1.718) 6.464 16.517 ( 2.196 -6.326 -2.322) 7.087 ======================= Grid point 1066 (188/192) ======================= q-point: ( 0.33 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.565 ( 2.467 8.517 0.722) 8.896 2.782 ( -2.337 3.339 0.233) 4.082 3.798 ( 1.202 4.752 6.392) 8.055 3.912 ( 0.779 22.321 -6.161) 23.169 4.905 ( -11.255 3.209 1.384) 11.785 5.892 ( 17.674 -18.645 -0.688) 25.700 7.292 ( -0.193 11.547 3.927) 12.198 7.674 ( 5.371 6.927 -2.080) 9.009 8.544 ( 7.061 19.464 2.806) 20.895 10.574 ( 1.146 -8.990 -6.592) 11.207 10.989 ( -12.229 -17.941 3.674) 22.021 11.487 ( -3.378 -4.649 -0.211) 5.751 14.251 ( -0.644 6.318 -0.139) 6.352 15.700 ( -6.731 4.723 1.336) 8.331 16.491 ( 4.251 -9.675 -1.776) 10.716 ======================= Grid point 1068 (189/192) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.633 ( -3.051 5.284 0.000) 6.101 2.775 ( -2.034 3.524 0.000) 4.069 3.830 ( -1.100 1.905 0.000) 2.199 4.049 ( -12.550 21.737 0.000) 25.100 4.807 ( -2.389 4.138 0.000) 4.778 5.955 ( 13.699 -23.728 0.000) 27.399 7.349 ( -5.297 9.175 0.000) 10.594 7.756 ( -1.002 1.736 0.000) 2.004 8.718 ( -6.996 12.117 0.000) 13.991 10.638 ( 5.097 -8.829 0.000) 10.195 10.682 ( 3.519 -6.095 -0.000) 7.038 11.433 ( 0.958 -1.660 0.000) 1.917 14.278 ( -3.237 5.606 0.000) 6.474 15.664 ( -4.581 7.935 0.000) 9.162 16.478 ( 5.950 -10.306 -0.000) 11.901 ======================= Grid point 1096 (190/192) ======================= q-point: ( 0.27 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.587 ( 4.740 8.210 0.000) 9.481 2.817 ( 0.342 0.593 -0.000) 0.685 3.811 ( 1.997 3.459 -0.000) 3.994 4.028 ( 12.419 21.510 0.000) 24.837 5.113 ( -1.546 -2.677 0.000) 3.091 5.544 ( -4.198 -7.270 0.000) 8.395 7.364 ( 5.759 9.976 0.000) 11.519 7.649 ( 4.368 7.566 0.000) 8.736 8.583 ( 11.692 20.251 0.000) 23.384 10.517 ( -5.138 -8.898 0.000) 10.275 11.007 ( -11.286 -19.547 0.000) 22.571 11.494 ( -3.389 -5.870 0.000) 6.778 14.289 ( 2.748 4.760 0.000) 5.497 15.805 ( 0.697 1.208 0.000) 1.395 16.385 ( -3.771 -6.531 0.000) 7.541 ======================= Grid point 1098 (191/192) ======================= q-point: ( 0.33 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.708 ( 0.896 5.574 -0.009) 5.646 2.815 ( -0.763 0.116 0.127) 0.782 3.857 ( 0.256 1.867 0.223) 1.898 4.424 ( 2.329 27.017 -0.584) 27.124 4.957 ( -12.790 1.832 1.128) 12.970 5.470 ( 12.275 -23.151 -0.649) 26.212 7.509 ( -0.999 9.737 1.011) 9.840 7.740 ( 2.351 -0.321 -0.767) 2.493 8.908 ( 2.391 15.327 0.703) 15.528 10.448 ( 4.774 -3.499 -2.559) 6.448 10.651 ( -8.084 -14.696 1.867) 16.876 11.409 ( -0.948 -2.864 -0.030) 3.017 14.359 ( -0.152 3.983 -0.033) 3.986 15.836 ( -3.470 8.748 0.368) 9.418 16.277 ( 2.691 -11.449 -0.414) 11.769 ======================= Grid point 1128 (192/192) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.790 ( -1.158 -2.316 0.000) 2.589 2.790 ( 1.158 2.316 0.000) 2.589 3.876 ( -0.000 -0.000 0.000) 0.000 4.959 ( -0.000 0.000 0.000) 0.000 4.976 ( -2.053 -4.106 0.000) 4.590 4.976 ( 2.053 4.106 0.000) 4.590 7.672 ( -2.729 -5.457 0.000) 6.101 7.672 ( 2.729 5.457 0.000) 6.101 9.081 ( 0.000 -0.000 0.000) 0.000 10.449 ( -2.030 -4.061 0.000) 4.540 10.449 ( 2.030 4.061 0.000) 4.540 11.379 ( -0.000 -0.000 0.000) 0.000 14.400 ( -0.000 -0.000 0.000) 0.000 16.043 ( -5.085 -10.171 0.000) 11.371 16.043 ( 5.085 10.171 0.000) 11.371 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/27000 10.0 684.843 684.843 1113.790 0.000 0.000 0.000 3/27000 20.0 189.299 189.299 251.931 0.000 0.000 0.000 3/27000 30.0 88.835 88.835 106.414 0.000 -0.000 0.000 3/27000 40.0 54.803 54.803 62.793 0.000 -0.000 0.000 3/27000 50.0 38.739 38.739 43.318 0.000 -0.000 0.000 3/27000 60.0 29.678 29.678 32.622 0.000 -0.000 0.000 3/27000 70.0 23.979 23.979 25.993 0.000 -0.000 0.000 3/27000 80.0 20.117 20.117 21.543 0.000 -0.000 0.000 3/27000 90.0 17.351 17.351 18.378 0.000 -0.000 0.000 3/27000 100.0 15.282 15.282 16.024 0.000 -0.000 0.000 3/27000 110.0 13.678 13.678 14.211 0.000 -0.000 0.000 3/27000 120.0 12.399 12.399 12.774 0.000 -0.000 0.000 3/27000 130.0 11.354 11.354 11.609 0.000 -0.000 0.000 3/27000 140.0 10.484 10.484 10.645 0.000 -0.000 0.000 3/27000 150.0 9.747 9.747 9.834 0.000 -0.000 0.000 3/27000 160.0 9.113 9.113 9.142 0.000 -0.000 0.000 3/27000 170.0 8.562 8.562 8.545 0.000 -0.000 0.000 3/27000 180.0 8.078 8.078 8.024 0.000 -0.000 0.000 3/27000 190.0 7.648 7.648 7.566 0.000 -0.000 0.000 3/27000 200.0 7.264 7.264 7.159 0.000 -0.000 0.000 3/27000 210.0 6.919 6.919 6.795 0.000 -0.000 0.000 3/27000 220.0 6.606 6.606 6.467 0.000 -0.000 0.000 3/27000 230.0 6.321 6.321 6.171 0.000 -0.000 0.000 3/27000 240.0 6.060 6.060 5.901 0.000 -0.000 0.000 3/27000 250.0 5.821 5.821 5.655 0.000 -0.000 0.000 3/27000 260.0 5.600 5.600 5.429 0.000 -0.000 0.000 3/27000 270.0 5.396 5.396 5.221 0.000 -0.000 0.000 3/27000 280.0 5.207 5.207 5.028 0.000 -0.000 0.000 3/27000 290.0 5.030 5.030 4.850 0.000 -0.000 0.000 3/27000 300.0 4.865 4.865 4.684 0.000 -0.000 0.000 3/27000 310.0 4.711 4.711 4.530 0.000 -0.000 0.000 3/27000 320.0 4.567 4.567 4.385 0.000 -0.000 0.000 3/27000 330.0 4.431 4.431 4.249 0.000 -0.000 0.000 3/27000 340.0 4.303 4.303 4.122 0.000 -0.000 0.000 3/27000 350.0 4.182 4.182 4.003 0.000 -0.000 0.000 3/27000 360.0 4.068 4.068 3.890 0.000 -0.000 0.000 3/27000 370.0 3.960 3.960 3.783 0.000 -0.000 0.000 3/27000 380.0 3.857 3.857 3.682 0.000 -0.000 0.000 3/27000 390.0 3.760 3.760 3.587 0.000 -0.000 0.000 3/27000 400.0 3.668 3.668 3.496 0.000 -0.000 0.000 3/27000 410.0 3.580 3.580 3.410 0.000 -0.000 0.000 3/27000 420.0 3.496 3.496 3.328 0.000 -0.000 0.000 3/27000 430.0 3.416 3.416 3.250 0.000 -0.000 0.000 3/27000 440.0 3.339 3.339 3.176 0.000 -0.000 0.000 3/27000 450.0 3.266 3.266 3.104 0.000 -0.000 0.000 3/27000 460.0 3.196 3.196 3.036 0.000 -0.000 0.000 3/27000 470.0 3.129 3.129 2.971 0.000 -0.000 0.000 3/27000 480.0 3.065 3.065 2.909 0.000 -0.000 0.000 3/27000 490.0 3.003 3.003 2.850 0.000 -0.000 0.000 3/27000 500.0 2.944 2.944 2.792 0.000 -0.000 0.000 3/27000 510.0 2.887 2.887 2.737 0.000 -0.000 0.000 3/27000 520.0 2.832 2.832 2.684 0.000 -0.000 0.000 3/27000 530.0 2.779 2.779 2.634 0.000 -0.000 0.000 3/27000 540.0 2.729 2.729 2.585 0.000 -0.000 0.000 3/27000 550.0 2.680 2.680 2.537 0.000 -0.000 0.000 3/27000 560.0 2.632 2.632 2.492 0.000 -0.000 0.000 3/27000 570.0 2.587 2.587 2.448 0.000 -0.000 0.000 3/27000 580.0 2.543 2.543 2.406 0.000 -0.000 0.000 3/27000 590.0 2.500 2.500 2.365 0.000 -0.000 0.000 3/27000 600.0 2.459 2.459 2.325 0.000 -0.000 0.000 3/27000 610.0 2.419 2.419 2.287 0.000 -0.000 0.000 3/27000 620.0 2.380 2.380 2.250 0.000 -0.000 0.000 3/27000 630.0 2.343 2.343 2.214 0.000 -0.000 0.000 3/27000 640.0 2.307 2.307 2.180 0.000 -0.000 0.000 3/27000 650.0 2.271 2.271 2.146 0.000 -0.000 0.000 3/27000 660.0 2.237 2.237 2.114 0.000 -0.000 0.000 3/27000 670.0 2.204 2.204 2.082 0.000 -0.000 0.000 3/27000 680.0 2.172 2.172 2.051 0.000 -0.000 0.000 3/27000 690.0 2.141 2.141 2.022 0.000 -0.000 0.000 3/27000 700.0 2.111 2.111 1.993 0.000 -0.000 0.000 3/27000 710.0 2.081 2.081 1.965 0.000 -0.000 0.000 3/27000 720.0 2.052 2.052 1.937 0.000 -0.000 0.000 3/27000 730.0 2.025 2.025 1.911 0.000 -0.000 0.000 3/27000 740.0 1.997 1.997 1.885 0.000 -0.000 0.000 3/27000 750.0 1.971 1.971 1.860 0.000 -0.000 0.000 3/27000 760.0 1.945 1.945 1.835 0.000 -0.000 0.000 3/27000 770.0 1.920 1.920 1.811 0.000 -0.000 0.000 3/27000 780.0 1.896 1.896 1.788 0.000 -0.000 0.000 3/27000 790.0 1.872 1.872 1.765 0.000 -0.000 0.000 3/27000 800.0 1.849 1.849 1.743 0.000 -0.000 0.000 3/27000 810.0 1.826 1.826 1.722 0.000 -0.000 0.000 3/27000 820.0 1.804 1.804 1.701 0.000 -0.000 0.000 3/27000 830.0 1.782 1.782 1.680 0.000 -0.000 0.000 3/27000 840.0 1.761 1.761 1.660 0.000 -0.000 0.000 3/27000 850.0 1.741 1.741 1.641 0.000 -0.000 0.000 3/27000 860.0 1.721 1.721 1.622 0.000 -0.000 0.000 3/27000 870.0 1.701 1.701 1.603 0.000 -0.000 0.000 3/27000 880.0 1.682 1.682 1.585 0.000 -0.000 0.000 3/27000 890.0 1.663 1.663 1.567 0.000 -0.000 0.000 3/27000 900.0 1.645 1.645 1.550 0.000 -0.000 0.000 3/27000 910.0 1.627 1.627 1.533 0.000 -0.000 0.000 3/27000 920.0 1.609 1.609 1.516 0.000 -0.000 0.000 3/27000 930.0 1.592 1.592 1.500 0.000 -0.000 0.000 3/27000 940.0 1.575 1.575 1.484 0.000 -0.000 0.000 3/27000 950.0 1.558 1.558 1.468 0.000 -0.000 0.000 3/27000 960.0 1.542 1.542 1.453 0.000 -0.000 0.000 3/27000 970.0 1.527 1.527 1.438 0.000 -0.000 0.000 3/27000 980.0 1.511 1.511 1.423 0.000 -0.000 0.000 3/27000 990.0 1.496 1.496 1.409 0.000 -0.000 0.000 3/27000 1000.0 1.481 1.481 1.395 0.000 -0.000 0.000 3/27000 Thermal conductivity related properties were written into "kappa-m15158.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:14:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|