----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:50:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 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 4.375335181752940 0.000000000000000 0.000000000000000 b -2.187667590876470 3.789151417469850 0.000000000000000 c 0.000000000000000 0.000000000000000 7.481452310000000 Atomic positions (fractional): *1 P 0.33333333333333 0.66666666666667 0.26580064299592 30.974 2 P 0.66666666666667 0.33333333333333 0.73419935700408 30.974 *3 Cd 0.33333333333333 0.66666666666667 0.63096015539844 112.411 4 Cd 0.66666666666667 0.33333333333333 0.36903984460156 112.411 *5 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.375335181752940 0.000000000000000 0.000000000000000 b -2.187667590876470 3.789151417469850 0.000000000000000 c 0.000000000000000 0.000000000000000 7.481452310000000 Atomic positions (fractional): *1 P 0.33333333333333 0.66666666666667 0.26580064299592 30.974 > 1 2 P 0.66666666666667 0.33333333333333 0.73419935700408 30.974 > 2 *3 Cd 0.33333333333333 0.66666666666667 0.63096015539844 112.411 > 3 4 Cd 0.66666666666667 0.33333333333333 0.36903984460156 112.411 > 4 *5 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.126005545258819 0.000000000000000 0.000000000000000 b -6.563002772629409 11.367454252409551 0.000000000000000 c 0.000000000000000 0.000000000000000 14.962904620000000 Atomic positions (fractional): *1 P 0.11111111111111 0.22222222222222 0.13290032149796 30.974 > 1 2 P 0.44444444444444 0.22222222222222 0.13290032149796 30.974 > 1 3 P 0.77777777777778 0.22222222222222 0.13290032149796 30.974 > 1 4 P 0.11111111111111 0.55555555555556 0.13290032149796 30.974 > 1 5 P 0.44444444444444 0.55555555555556 0.13290032149796 30.974 > 1 6 P 0.77777777777778 0.55555555555556 0.13290032149796 30.974 > 1 7 P 0.11111111111111 0.88888888888889 0.13290032149796 30.974 > 1 8 P 0.44444444444444 0.88888888888889 0.13290032149796 30.974 > 1 9 P 0.77777777777778 0.88888888888889 0.13290032149796 30.974 > 1 10 P 0.11111111111111 0.22222222222222 0.63290032149796 30.974 > 1 11 P 0.44444444444444 0.22222222222222 0.63290032149796 30.974 > 1 12 P 0.77777777777778 0.22222222222222 0.63290032149796 30.974 > 1 13 P 0.11111111111111 0.55555555555556 0.63290032149796 30.974 > 1 14 P 0.44444444444444 0.55555555555556 0.63290032149796 30.974 > 1 15 P 0.77777777777778 0.55555555555556 0.63290032149796 30.974 > 1 16 P 0.11111111111111 0.88888888888889 0.63290032149796 30.974 > 1 17 P 0.44444444444444 0.88888888888889 0.63290032149796 30.974 > 1 18 P 0.77777777777778 0.88888888888889 0.63290032149796 30.974 > 1 19 P 0.22222222222222 0.11111111111111 0.36709967850204 30.974 > 2 20 P 0.55555555555556 0.11111111111111 0.36709967850204 30.974 > 2 21 P 0.88888888888889 0.11111111111111 0.36709967850204 30.974 > 2 22 P 0.22222222222222 0.44444444444444 0.36709967850204 30.974 > 2 23 P 0.55555555555556 0.44444444444444 0.36709967850204 30.974 > 2 24 P 0.88888888888889 0.44444444444444 0.36709967850204 30.974 > 2 25 P 0.22222222222222 0.77777777777778 0.36709967850204 30.974 > 2 26 P 0.55555555555556 0.77777777777778 0.36709967850204 30.974 > 2 27 P 0.88888888888889 0.77777777777778 0.36709967850204 30.974 > 2 28 P 0.22222222222222 0.11111111111111 0.86709967850204 30.974 > 2 29 P 0.55555555555556 0.11111111111111 0.86709967850204 30.974 > 2 30 P 0.88888888888889 0.11111111111111 0.86709967850204 30.974 > 2 31 P 0.22222222222222 0.44444444444444 0.86709967850204 30.974 > 2 32 P 0.55555555555556 0.44444444444444 0.86709967850204 30.974 > 2 33 P 0.88888888888889 0.44444444444444 0.86709967850204 30.974 > 2 34 P 0.22222222222222 0.77777777777778 0.86709967850204 30.974 > 2 35 P 0.55555555555556 0.77777777777778 0.86709967850204 30.974 > 2 36 P 0.88888888888889 0.77777777777778 0.86709967850204 30.974 > 2 *37 Cd 0.11111111111111 0.22222222222222 0.31548007769922 112.411 > 3 38 Cd 0.44444444444444 0.22222222222222 0.31548007769922 112.411 > 3 39 Cd 0.77777777777778 0.22222222222222 0.31548007769922 112.411 > 3 40 Cd 0.11111111111111 0.55555555555556 0.31548007769922 112.411 > 3 41 Cd 0.44444444444444 0.55555555555556 0.31548007769922 112.411 > 3 42 Cd 0.77777777777778 0.55555555555556 0.31548007769922 112.411 > 3 43 Cd 0.11111111111111 0.88888888888889 0.31548007769922 112.411 > 3 44 Cd 0.44444444444444 0.88888888888889 0.31548007769922 112.411 > 3 45 Cd 0.77777777777778 0.88888888888889 0.31548007769922 112.411 > 3 46 Cd 0.11111111111111 0.22222222222222 0.81548007769922 112.411 > 3 47 Cd 0.44444444444444 0.22222222222222 0.81548007769922 112.411 > 3 48 Cd 0.77777777777778 0.22222222222222 0.81548007769922 112.411 > 3 49 Cd 0.11111111111111 0.55555555555556 0.81548007769922 112.411 > 3 50 Cd 0.44444444444444 0.55555555555556 0.81548007769922 112.411 > 3 51 Cd 0.77777777777778 0.55555555555556 0.81548007769922 112.411 > 3 52 Cd 0.11111111111111 0.88888888888889 0.81548007769922 112.411 > 3 53 Cd 0.44444444444444 0.88888888888889 0.81548007769922 112.411 > 3 54 Cd 0.77777777777778 0.88888888888889 0.81548007769922 112.411 > 3 55 Cd 0.22222222222222 0.11111111111111 0.18451992230078 112.411 > 4 56 Cd 0.55555555555556 0.11111111111111 0.18451992230078 112.411 > 4 57 Cd 0.88888888888889 0.11111111111111 0.18451992230078 112.411 > 4 58 Cd 0.22222222222222 0.44444444444444 0.18451992230078 112.411 > 4 59 Cd 0.55555555555556 0.44444444444444 0.18451992230078 112.411 > 4 60 Cd 0.88888888888889 0.44444444444444 0.18451992230078 112.411 > 4 61 Cd 0.22222222222222 0.77777777777778 0.18451992230078 112.411 > 4 62 Cd 0.55555555555556 0.77777777777778 0.18451992230078 112.411 > 4 63 Cd 0.88888888888889 0.77777777777778 0.18451992230078 112.411 > 4 64 Cd 0.22222222222222 0.11111111111111 0.68451992230078 112.411 > 4 65 Cd 0.55555555555556 0.11111111111111 0.68451992230078 112.411 > 4 66 Cd 0.88888888888889 0.11111111111111 0.68451992230078 112.411 > 4 67 Cd 0.22222222222222 0.44444444444444 0.68451992230078 112.411 > 4 68 Cd 0.55555555555556 0.44444444444444 0.68451992230078 112.411 > 4 69 Cd 0.88888888888889 0.44444444444444 0.68451992230078 112.411 > 4 70 Cd 0.22222222222222 0.77777777777778 0.68451992230078 112.411 > 4 71 Cd 0.55555555555556 0.77777777777778 0.68451992230078 112.411 > 4 72 Cd 0.88888888888889 0.77777777777778 0.68451992230078 112.411 > 4 *73 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 5 74 Ba 0.33333333333333 0.00000000000000 0.00000000000000 137.327 > 5 75 Ba 0.66666666666667 0.00000000000000 0.00000000000000 137.327 > 5 76 Ba 0.00000000000000 0.33333333333333 0.00000000000000 137.327 > 5 77 Ba 0.33333333333333 0.33333333333333 0.00000000000000 137.327 > 5 78 Ba 0.66666666666667 0.33333333333333 0.00000000000000 137.327 > 5 79 Ba 0.00000000000000 0.66666666666667 0.00000000000000 137.327 > 5 80 Ba 0.33333333333333 0.66666666666667 0.00000000000000 137.327 > 5 81 Ba 0.66666666666667 0.66666666666667 0.00000000000000 137.327 > 5 82 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 5 83 Ba 0.33333333333333 0.00000000000000 0.50000000000000 137.327 > 5 84 Ba 0.66666666666667 0.00000000000000 0.50000000000000 137.327 > 5 85 Ba 0.00000000000000 0.33333333333333 0.50000000000000 137.327 > 5 86 Ba 0.33333333333333 0.33333333333333 0.50000000000000 137.327 > 5 87 Ba 0.66666666666667 0.33333333333333 0.50000000000000 137.327 > 5 88 Ba 0.00000000000000 0.66666666666667 0.50000000000000 137.327 > 5 89 Ba 0.33333333333333 0.66666666666667 0.50000000000000 137.327 > 5 90 Ba 0.66666666666667 0.66666666666667 0.50000000000000 137.327 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 22.1063376 -0.0000000 0.0000000 0.0000000 22.1063376 0.0000000 0.0000000 0.0000000 14.8857752 -------------------------- Born effective charges -------------------------- 1 P -3.8662679 0.0000000 0.0000000 0.0000000 -3.8662679 0.0000000 0.0000000 0.0000000 -3.6878532 2 P -3.8662679 0.0000000 0.0000000 0.0000000 -3.8662679 0.0000000 0.0000000 0.0000000 -3.6878532 3 Cd 2.5394219 -0.0000000 0.0000000 -0.0000000 2.5394219 0.0000000 0.0000000 0.0000000 1.6979645 4 Cd 2.5394219 -0.0000000 0.0000000 -0.0000000 2.5394219 0.0000000 0.0000000 0.0000000 1.6979645 5 Ba 2.6536921 -0.0000000 0.0000000 -0.0000000 2.6536921 0.0000000 0.0000000 0.0000000 3.9797774 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 174 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.112 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.118 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 174 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) 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 22:50:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:50:52]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.375335181752940 0.000000000000000 0.000000000000000 b -2.187667590876470 3.789151417469850 0.000000000000000 c 0.000000000000000 0.000000000000000 7.481452310000000 Atomic positions (fractional): 1 P 0.33333333333333 0.66666666666667 0.26580064299592 30.974 2 P 0.66666666666667 0.33333333333333 0.73419935700408 30.974 3 Cd 0.33333333333333 0.66666666666667 0.63096015539844 112.411 4 Cd 0.66666666666667 0.33333333333333 0.36903984460156 112.411 5 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.126005545258819 0.000000000000000 0.000000000000000 b -6.563002772629409 11.367454252409551 0.000000000000000 c 0.000000000000000 0.000000000000000 14.962904620000000 Atomic positions (fractional): 1 P 0.11111111111111 0.22222222222222 0.13290032149796 30.974 > 1 2 P 0.44444444444444 0.22222222222222 0.13290032149796 30.974 > 1 3 P 0.77777777777778 0.22222222222222 0.13290032149796 30.974 > 1 4 P 0.11111111111111 0.55555555555556 0.13290032149796 30.974 > 1 5 P 0.44444444444444 0.55555555555556 0.13290032149796 30.974 > 1 6 P 0.77777777777778 0.55555555555556 0.13290032149796 30.974 > 1 7 P 0.11111111111111 0.88888888888889 0.13290032149796 30.974 > 1 8 P 0.44444444444444 0.88888888888889 0.13290032149796 30.974 > 1 9 P 0.77777777777778 0.88888888888889 0.13290032149796 30.974 > 1 10 P 0.11111111111111 0.22222222222222 0.63290032149796 30.974 > 1 11 P 0.44444444444444 0.22222222222222 0.63290032149796 30.974 > 1 12 P 0.77777777777778 0.22222222222222 0.63290032149796 30.974 > 1 13 P 0.11111111111111 0.55555555555556 0.63290032149796 30.974 > 1 14 P 0.44444444444444 0.55555555555556 0.63290032149796 30.974 > 1 15 P 0.77777777777778 0.55555555555556 0.63290032149796 30.974 > 1 16 P 0.11111111111111 0.88888888888889 0.63290032149796 30.974 > 1 17 P 0.44444444444444 0.88888888888889 0.63290032149796 30.974 > 1 18 P 0.77777777777778 0.88888888888889 0.63290032149796 30.974 > 1 19 P 0.22222222222222 0.11111111111111 0.36709967850204 30.974 > 19 20 P 0.55555555555556 0.11111111111111 0.36709967850204 30.974 > 19 21 P 0.88888888888889 0.11111111111111 0.36709967850204 30.974 > 19 22 P 0.22222222222222 0.44444444444444 0.36709967850204 30.974 > 19 23 P 0.55555555555556 0.44444444444444 0.36709967850204 30.974 > 19 24 P 0.88888888888889 0.44444444444444 0.36709967850204 30.974 > 19 25 P 0.22222222222222 0.77777777777778 0.36709967850204 30.974 > 19 26 P 0.55555555555556 0.77777777777778 0.36709967850204 30.974 > 19 27 P 0.88888888888889 0.77777777777778 0.36709967850204 30.974 > 19 28 P 0.22222222222222 0.11111111111111 0.86709967850204 30.974 > 19 29 P 0.55555555555556 0.11111111111111 0.86709967850204 30.974 > 19 30 P 0.88888888888889 0.11111111111111 0.86709967850204 30.974 > 19 31 P 0.22222222222222 0.44444444444444 0.86709967850204 30.974 > 19 32 P 0.55555555555556 0.44444444444444 0.86709967850204 30.974 > 19 33 P 0.88888888888889 0.44444444444444 0.86709967850204 30.974 > 19 34 P 0.22222222222222 0.77777777777778 0.86709967850204 30.974 > 19 35 P 0.55555555555556 0.77777777777778 0.86709967850204 30.974 > 19 36 P 0.88888888888889 0.77777777777778 0.86709967850204 30.974 > 19 37 Cd 0.11111111111111 0.22222222222222 0.31548007769922 112.411 > 37 38 Cd 0.44444444444444 0.22222222222222 0.31548007769922 112.411 > 37 39 Cd 0.77777777777778 0.22222222222222 0.31548007769922 112.411 > 37 40 Cd 0.11111111111111 0.55555555555556 0.31548007769922 112.411 > 37 41 Cd 0.44444444444444 0.55555555555556 0.31548007769922 112.411 > 37 42 Cd 0.77777777777778 0.55555555555556 0.31548007769922 112.411 > 37 43 Cd 0.11111111111111 0.88888888888889 0.31548007769922 112.411 > 37 44 Cd 0.44444444444444 0.88888888888889 0.31548007769922 112.411 > 37 45 Cd 0.77777777777778 0.88888888888889 0.31548007769922 112.411 > 37 46 Cd 0.11111111111111 0.22222222222222 0.81548007769922 112.411 > 37 47 Cd 0.44444444444444 0.22222222222222 0.81548007769922 112.411 > 37 48 Cd 0.77777777777778 0.22222222222222 0.81548007769922 112.411 > 37 49 Cd 0.11111111111111 0.55555555555556 0.81548007769922 112.411 > 37 50 Cd 0.44444444444444 0.55555555555556 0.81548007769922 112.411 > 37 51 Cd 0.77777777777778 0.55555555555556 0.81548007769922 112.411 > 37 52 Cd 0.11111111111111 0.88888888888889 0.81548007769922 112.411 > 37 53 Cd 0.44444444444444 0.88888888888889 0.81548007769922 112.411 > 37 54 Cd 0.77777777777778 0.88888888888889 0.81548007769922 112.411 > 37 55 Cd 0.22222222222222 0.11111111111111 0.18451992230078 112.411 > 55 56 Cd 0.55555555555556 0.11111111111111 0.18451992230078 112.411 > 55 57 Cd 0.88888888888889 0.11111111111111 0.18451992230078 112.411 > 55 58 Cd 0.22222222222222 0.44444444444444 0.18451992230078 112.411 > 55 59 Cd 0.55555555555556 0.44444444444444 0.18451992230078 112.411 > 55 60 Cd 0.88888888888889 0.44444444444444 0.18451992230078 112.411 > 55 61 Cd 0.22222222222222 0.77777777777778 0.18451992230078 112.411 > 55 62 Cd 0.55555555555556 0.77777777777778 0.18451992230078 112.411 > 55 63 Cd 0.88888888888889 0.77777777777778 0.18451992230078 112.411 > 55 64 Cd 0.22222222222222 0.11111111111111 0.68451992230078 112.411 > 55 65 Cd 0.55555555555556 0.11111111111111 0.68451992230078 112.411 > 55 66 Cd 0.88888888888889 0.11111111111111 0.68451992230078 112.411 > 55 67 Cd 0.22222222222222 0.44444444444444 0.68451992230078 112.411 > 55 68 Cd 0.55555555555556 0.44444444444444 0.68451992230078 112.411 > 55 69 Cd 0.88888888888889 0.44444444444444 0.68451992230078 112.411 > 55 70 Cd 0.22222222222222 0.77777777777778 0.68451992230078 112.411 > 55 71 Cd 0.55555555555556 0.77777777777778 0.68451992230078 112.411 > 55 72 Cd 0.88888888888889 0.77777777777778 0.68451992230078 112.411 > 55 73 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 73 74 Ba 0.33333333333333 0.00000000000000 0.00000000000000 137.327 > 73 75 Ba 0.66666666666667 0.00000000000000 0.00000000000000 137.327 > 73 76 Ba 0.00000000000000 0.33333333333333 0.00000000000000 137.327 > 73 77 Ba 0.33333333333333 0.33333333333333 0.00000000000000 137.327 > 73 78 Ba 0.66666666666667 0.33333333333333 0.00000000000000 137.327 > 73 79 Ba 0.00000000000000 0.66666666666667 0.00000000000000 137.327 > 73 80 Ba 0.33333333333333 0.66666666666667 0.00000000000000 137.327 > 73 81 Ba 0.66666666666667 0.66666666666667 0.00000000000000 137.327 > 73 82 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 73 83 Ba 0.33333333333333 0.00000000000000 0.50000000000000 137.327 > 73 84 Ba 0.66666666666667 0.00000000000000 0.50000000000000 137.327 > 73 85 Ba 0.00000000000000 0.33333333333333 0.50000000000000 137.327 > 73 86 Ba 0.33333333333333 0.33333333333333 0.50000000000000 137.327 > 73 87 Ba 0.66666666666667 0.33333333333333 0.50000000000000 137.327 > 73 88 Ba 0.00000000000000 0.66666666666667 0.50000000000000 137.327 > 73 89 Ba 0.33333333333333 0.66666666666667 0.50000000000000 137.327 > 73 90 Ba 0.66666666666667 0.66666666666667 0.50000000000000 137.327 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 22.1063376 -0.0000000 0.0000000 0.0000000 22.1063376 0.0000000 0.0000000 0.0000000 14.8857752 -------------------------- Born effective charges -------------------------- 1 P -3.8662679 0.0000000 0.0000000 0.0000000 -3.8662679 0.0000000 0.0000000 0.0000000 -3.6878532 2 P -3.8662679 0.0000000 0.0000000 0.0000000 -3.8662679 0.0000000 0.0000000 0.0000000 -3.6878532 3 Cd 2.5394219 -0.0000000 0.0000000 -0.0000000 2.5394219 0.0000000 0.0000000 0.0000000 1.6979645 4 Cd 2.5394219 -0.0000000 0.0000000 -0.0000000 2.5394219 0.0000000 0.0000000 0.0000000 1.6979645 5 Ba 2.6536921 -0.0000000 0.0000000 -0.0000000 2.6536921 0.0000000 0.0000000 0.0000000 3.9797774 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (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 22:50:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:50:56]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.375335181752940 0.000000000000000 0.000000000000000 b -2.187667590876470 3.789151417469850 0.000000000000000 c 0.000000000000000 0.000000000000000 7.481452310000000 Atomic positions (fractional): 1 P 0.33333333333333 0.66666666666667 0.26580064299592 30.974 2 P 0.66666666666667 0.33333333333333 0.73419935700408 30.974 3 Cd 0.33333333333333 0.66666666666667 0.63096015539844 112.411 4 Cd 0.66666666666667 0.33333333333333 0.36903984460156 112.411 5 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.126005545258819 0.000000000000000 0.000000000000000 b -6.563002772629409 11.367454252409551 0.000000000000000 c 0.000000000000000 0.000000000000000 14.962904620000000 Atomic positions (fractional): 1 P 0.11111111111111 0.22222222222222 0.13290032149796 30.974 > 1 2 P 0.44444444444444 0.22222222222222 0.13290032149796 30.974 > 1 3 P 0.77777777777778 0.22222222222222 0.13290032149796 30.974 > 1 4 P 0.11111111111111 0.55555555555556 0.13290032149796 30.974 > 1 5 P 0.44444444444444 0.55555555555556 0.13290032149796 30.974 > 1 6 P 0.77777777777778 0.55555555555556 0.13290032149796 30.974 > 1 7 P 0.11111111111111 0.88888888888889 0.13290032149796 30.974 > 1 8 P 0.44444444444444 0.88888888888889 0.13290032149796 30.974 > 1 9 P 0.77777777777778 0.88888888888889 0.13290032149796 30.974 > 1 10 P 0.11111111111111 0.22222222222222 0.63290032149796 30.974 > 1 11 P 0.44444444444444 0.22222222222222 0.63290032149796 30.974 > 1 12 P 0.77777777777778 0.22222222222222 0.63290032149796 30.974 > 1 13 P 0.11111111111111 0.55555555555556 0.63290032149796 30.974 > 1 14 P 0.44444444444444 0.55555555555556 0.63290032149796 30.974 > 1 15 P 0.77777777777778 0.55555555555556 0.63290032149796 30.974 > 1 16 P 0.11111111111111 0.88888888888889 0.63290032149796 30.974 > 1 17 P 0.44444444444444 0.88888888888889 0.63290032149796 30.974 > 1 18 P 0.77777777777778 0.88888888888889 0.63290032149796 30.974 > 1 19 P 0.22222222222222 0.11111111111111 0.36709967850204 30.974 > 19 20 P 0.55555555555556 0.11111111111111 0.36709967850204 30.974 > 19 21 P 0.88888888888889 0.11111111111111 0.36709967850204 30.974 > 19 22 P 0.22222222222222 0.44444444444444 0.36709967850204 30.974 > 19 23 P 0.55555555555556 0.44444444444444 0.36709967850204 30.974 > 19 24 P 0.88888888888889 0.44444444444444 0.36709967850204 30.974 > 19 25 P 0.22222222222222 0.77777777777778 0.36709967850204 30.974 > 19 26 P 0.55555555555556 0.77777777777778 0.36709967850204 30.974 > 19 27 P 0.88888888888889 0.77777777777778 0.36709967850204 30.974 > 19 28 P 0.22222222222222 0.11111111111111 0.86709967850204 30.974 > 19 29 P 0.55555555555556 0.11111111111111 0.86709967850204 30.974 > 19 30 P 0.88888888888889 0.11111111111111 0.86709967850204 30.974 > 19 31 P 0.22222222222222 0.44444444444444 0.86709967850204 30.974 > 19 32 P 0.55555555555556 0.44444444444444 0.86709967850204 30.974 > 19 33 P 0.88888888888889 0.44444444444444 0.86709967850204 30.974 > 19 34 P 0.22222222222222 0.77777777777778 0.86709967850204 30.974 > 19 35 P 0.55555555555556 0.77777777777778 0.86709967850204 30.974 > 19 36 P 0.88888888888889 0.77777777777778 0.86709967850204 30.974 > 19 37 Cd 0.11111111111111 0.22222222222222 0.31548007769922 112.411 > 37 38 Cd 0.44444444444444 0.22222222222222 0.31548007769922 112.411 > 37 39 Cd 0.77777777777778 0.22222222222222 0.31548007769922 112.411 > 37 40 Cd 0.11111111111111 0.55555555555556 0.31548007769922 112.411 > 37 41 Cd 0.44444444444444 0.55555555555556 0.31548007769922 112.411 > 37 42 Cd 0.77777777777778 0.55555555555556 0.31548007769922 112.411 > 37 43 Cd 0.11111111111111 0.88888888888889 0.31548007769922 112.411 > 37 44 Cd 0.44444444444444 0.88888888888889 0.31548007769922 112.411 > 37 45 Cd 0.77777777777778 0.88888888888889 0.31548007769922 112.411 > 37 46 Cd 0.11111111111111 0.22222222222222 0.81548007769922 112.411 > 37 47 Cd 0.44444444444444 0.22222222222222 0.81548007769922 112.411 > 37 48 Cd 0.77777777777778 0.22222222222222 0.81548007769922 112.411 > 37 49 Cd 0.11111111111111 0.55555555555556 0.81548007769922 112.411 > 37 50 Cd 0.44444444444444 0.55555555555556 0.81548007769922 112.411 > 37 51 Cd 0.77777777777778 0.55555555555556 0.81548007769922 112.411 > 37 52 Cd 0.11111111111111 0.88888888888889 0.81548007769922 112.411 > 37 53 Cd 0.44444444444444 0.88888888888889 0.81548007769922 112.411 > 37 54 Cd 0.77777777777778 0.88888888888889 0.81548007769922 112.411 > 37 55 Cd 0.22222222222222 0.11111111111111 0.18451992230078 112.411 > 55 56 Cd 0.55555555555556 0.11111111111111 0.18451992230078 112.411 > 55 57 Cd 0.88888888888889 0.11111111111111 0.18451992230078 112.411 > 55 58 Cd 0.22222222222222 0.44444444444444 0.18451992230078 112.411 > 55 59 Cd 0.55555555555556 0.44444444444444 0.18451992230078 112.411 > 55 60 Cd 0.88888888888889 0.44444444444444 0.18451992230078 112.411 > 55 61 Cd 0.22222222222222 0.77777777777778 0.18451992230078 112.411 > 55 62 Cd 0.55555555555556 0.77777777777778 0.18451992230078 112.411 > 55 63 Cd 0.88888888888889 0.77777777777778 0.18451992230078 112.411 > 55 64 Cd 0.22222222222222 0.11111111111111 0.68451992230078 112.411 > 55 65 Cd 0.55555555555556 0.11111111111111 0.68451992230078 112.411 > 55 66 Cd 0.88888888888889 0.11111111111111 0.68451992230078 112.411 > 55 67 Cd 0.22222222222222 0.44444444444444 0.68451992230078 112.411 > 55 68 Cd 0.55555555555556 0.44444444444444 0.68451992230078 112.411 > 55 69 Cd 0.88888888888889 0.44444444444444 0.68451992230078 112.411 > 55 70 Cd 0.22222222222222 0.77777777777778 0.68451992230078 112.411 > 55 71 Cd 0.55555555555556 0.77777777777778 0.68451992230078 112.411 > 55 72 Cd 0.88888888888889 0.77777777777778 0.68451992230078 112.411 > 55 73 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 73 74 Ba 0.33333333333333 0.00000000000000 0.00000000000000 137.327 > 73 75 Ba 0.66666666666667 0.00000000000000 0.00000000000000 137.327 > 73 76 Ba 0.00000000000000 0.33333333333333 0.00000000000000 137.327 > 73 77 Ba 0.33333333333333 0.33333333333333 0.00000000000000 137.327 > 73 78 Ba 0.66666666666667 0.33333333333333 0.00000000000000 137.327 > 73 79 Ba 0.00000000000000 0.66666666666667 0.00000000000000 137.327 > 73 80 Ba 0.33333333333333 0.66666666666667 0.00000000000000 137.327 > 73 81 Ba 0.66666666666667 0.66666666666667 0.00000000000000 137.327 > 73 82 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 73 83 Ba 0.33333333333333 0.00000000000000 0.50000000000000 137.327 > 73 84 Ba 0.66666666666667 0.00000000000000 0.50000000000000 137.327 > 73 85 Ba 0.00000000000000 0.33333333333333 0.50000000000000 137.327 > 73 86 Ba 0.33333333333333 0.33333333333333 0.50000000000000 137.327 > 73 87 Ba 0.66666666666667 0.33333333333333 0.50000000000000 137.327 > 73 88 Ba 0.00000000000000 0.66666666666667 0.50000000000000 137.327 > 73 89 Ba 0.33333333333333 0.66666666666667 0.50000000000000 137.327 > 73 90 Ba 0.66666666666667 0.66666666666667 0.50000000000000 137.327 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 22.1063376 -0.0000000 0.0000000 0.0000000 22.1063376 0.0000000 0.0000000 0.0000000 14.8857752 -------------------------- Born effective charges -------------------------- 1 P -3.8662679 0.0000000 0.0000000 0.0000000 -3.8662679 0.0000000 0.0000000 0.0000000 -3.6878532 2 P -3.8662679 0.0000000 0.0000000 0.0000000 -3.8662679 0.0000000 0.0000000 0.0000000 -3.6878532 3 Cd 2.5394219 -0.0000000 0.0000000 -0.0000000 2.5394219 0.0000000 0.0000000 0.0000000 1.6979645 4 Cd 2.5394219 -0.0000000 0.0000000 -0.0000000 2.5394219 0.0000000 0.0000000 0.0000000 1.6979645 5 Ba 2.6536921 -0.0000000 0.0000000 -0.0000000 2.6536921 0.0000000 0.0000000 0.0000000 3.9797774 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.83, Number of G-points: 301, Lambda: 0.39 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/126) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.047 ( 0.000 0.000 0.000) 0.000 2.047 ( 0.000 0.000 0.000) 0.000 2.516 ( 0.000 0.000 0.000) 0.000 2.516 ( 0.000 0.000 0.000) 0.000 3.122 ( 0.000 0.000 0.000) 0.000 3.739 ( 0.000 0.000 0.000) 0.000 5.440 ( 0.000 0.000 0.000) 0.000 6.734 ( 0.000 0.000 0.000) 0.000 6.734 ( 0.000 0.000 0.000) 0.000 7.185 ( 0.000 0.000 0.000) 0.000 7.185 ( 0.000 0.000 0.000) 0.000 7.782 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/126) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( 18.956 10.945 5.213) 22.501 0.480 ( 20.246 11.689 4.399) 23.788 0.868 ( 36.433 21.035 -4.741) 42.336 2.077 ( 2.585 1.492 -1.173) 3.207 2.134 ( 6.773 3.910 0.684) 7.850 2.518 ( 0.124 0.071 0.126) 0.190 2.554 ( 1.849 1.068 -0.532) 2.201 3.116 ( -0.554 -0.320 -0.039) 0.641 3.709 ( -2.544 -1.469 -0.406) 2.966 5.477 ( 3.312 1.912 0.100) 3.825 6.777 ( 3.592 2.074 0.704) 4.207 7.206 ( 1.793 1.035 -0.694) 2.184 7.274 ( 7.236 4.178 0.950) 8.409 7.745 ( -3.001 -1.733 -0.219) 3.472 8.003 ( 2.767 1.597 -0.279) 3.207 ======================= Grid point 2 (3/126) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 17.598 10.160 4.842) 20.889 0.943 ( 19.068 11.009 4.371) 22.447 1.693 ( 33.608 19.403 -3.401) 38.955 2.164 ( 4.671 2.697 -1.964) 5.740 2.313 ( 7.352 4.244 0.658) 8.514 2.520 ( 0.074 0.043 0.360) 0.370 2.604 ( 2.088 1.205 -0.064) 2.411 3.097 ( -1.027 -0.593 -0.220) 1.207 3.630 ( -3.779 -2.182 -0.950) 4.465 5.599 ( 7.042 4.066 0.476) 8.145 6.894 ( 6.240 3.603 1.448) 7.350 7.265 ( 3.137 1.811 -1.502) 3.921 7.495 ( 10.465 6.042 3.941) 12.710 7.651 ( -4.413 -2.548 -3.113) 5.972 8.095 ( 4.941 2.853 -0.491) 5.726 ======================= Grid point 3 (4/126) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( 14.967 8.641 4.440) 17.844 1.367 ( 17.001 9.816 4.184) 20.072 2.287 ( 5.572 3.217 -3.006) 7.101 2.389 ( 16.077 9.282 -1.429) 18.619 2.461 ( 12.565 7.255 1.037) 14.546 2.521 ( 0.045 0.026 1.264) 1.265 2.652 ( 3.361 1.941 0.668) 3.938 3.066 ( -1.649 -0.952 -0.148) 1.910 3.554 ( -2.230 -1.287 -2.351) 3.487 5.800 ( 9.909 5.721 1.163) 11.501 7.057 ( 7.365 4.252 2.331) 8.818 7.348 ( 3.742 2.161 -2.501) 4.993 7.494 ( -6.605 -3.813 1.843) 7.846 7.782 ( 11.120 6.420 -1.544) 12.933 8.228 ( 6.342 3.661 -0.772) 7.364 ======================= Grid point 4 (5/126) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( 11.186 6.458 4.086) 13.548 1.732 ( 13.977 8.069 3.840) 16.589 2.401 ( 3.306 1.908 -5.969) 7.085 2.428 ( -1.692 -0.977 -1.607) 2.530 2.536 ( 1.841 1.063 4.119) 4.635 2.615 ( -0.311 -0.179 4.171) 4.186 2.985 ( 2.764 1.596 2.465) 4.032 3.074 ( 13.987 8.075 -0.015) 16.151 3.545 ( 1.976 1.141 -5.615) 6.061 6.049 ( 11.006 6.354 2.079) 12.877 7.228 ( 6.939 4.006 3.361) 8.688 7.320 ( -8.067 -4.657 -0.823) 9.351 7.433 ( 3.390 1.957 -3.610) 5.325 8.017 ( 8.528 4.924 0.269) 9.851 8.384 ( 6.666 3.848 -1.166) 7.785 ======================= Grid point 5 (6/126) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( 6.814 3.934 3.379) 8.563 2.013 ( 9.726 5.615 3.218) 11.683 2.375 ( -2.332 -1.346 -1.914) 3.304 2.428 ( -0.249 -0.144 -5.085) 5.093 2.595 ( -1.002 -0.579 3.257) 3.456 2.612 ( 3.760 2.171 3.251) 5.424 2.923 ( -3.455 -1.995 2.503) 4.710 3.342 ( 4.604 2.658 2.082) 5.710 3.690 ( 9.741 5.624 -5.991) 12.744 6.304 ( 10.457 6.037 2.915) 12.421 7.122 ( -8.697 -5.021 -2.411) 10.328 7.373 ( 5.314 3.068 4.261) 7.470 7.498 ( 1.967 1.136 -4.480) 5.023 8.175 ( 5.012 2.894 0.748) 5.836 8.526 ( 5.082 2.934 -1.157) 5.981 ======================= Grid point 6 (7/126) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( 2.289 1.322 1.439) 3.010 2.178 ( 4.070 2.350 1.796) 5.031 2.330 ( -1.397 -0.806 -1.430) 2.156 2.418 ( -0.359 -0.207 -1.878) 1.923 2.578 ( -0.375 -0.217 1.271) 1.343 2.679 ( 1.575 0.910 0.997) 2.075 2.858 ( -1.636 -0.944 1.268) 2.275 3.382 ( 0.317 0.183 0.153) 0.397 3.877 ( 4.549 2.626 -1.733) 5.531 6.518 ( 6.669 3.850 2.331) 8.046 6.934 ( -6.138 -3.544 -2.209) 7.424 7.469 ( 2.678 1.546 3.985) 5.044 7.520 ( -0.055 -0.032 -4.071) 4.072 8.253 ( 1.657 0.957 0.362) 1.947 8.609 ( 1.864 1.076 -0.481) 2.206 ======================= Grid point 14 (8/126) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 10.022 17.359 0.000) 20.044 0.875 ( 11.764 20.375 0.000) 23.527 1.472 ( 19.686 34.097 0.000) 39.372 2.158 ( 3.173 5.496 0.000) 6.347 2.246 ( 4.023 6.968 0.000) 8.046 2.521 ( 0.124 0.215 0.000) 0.248 2.590 ( 1.231 2.132 0.000) 2.461 3.103 ( -0.528 -0.915 0.000) 1.057 3.653 ( -2.175 -3.767 0.000) 4.349 5.557 ( 3.456 5.985 0.000) 6.911 6.861 ( 3.473 6.016 0.000) 6.947 7.248 ( 1.762 3.052 0.000) 3.525 7.428 ( 5.972 10.344 0.000) 11.945 7.679 ( -2.676 -4.635 0.000) 5.352 8.062 ( 2.405 4.165 0.000) 4.810 ======================= Grid point 15 (9/126) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 14.187 12.929 2.456) 19.352 1.271 ( 11.365 17.235 2.382) 20.782 2.140 ( 20.014 20.168 -1.106) 28.435 2.298 ( 5.043 11.864 -1.841) 13.022 2.385 ( 5.462 2.893 0.476) 6.199 2.526 ( 0.069 0.511 0.723) 0.888 2.632 ( 1.517 1.678 0.277) 2.279 3.078 ( -1.050 -1.281 -0.147) 1.662 3.572 ( -2.370 -3.170 -0.909) 4.061 5.717 ( 6.818 7.433 0.479) 10.098 7.009 ( 5.236 7.394 1.089) 9.126 7.322 ( 2.515 3.427 -1.193) 4.416 7.560 ( -4.846 -3.633 3.039) 6.776 7.672 ( 9.225 8.424 -2.705) 12.781 8.168 ( 4.601 4.246 -0.363) 6.272 ======================= Grid point 16 (10/126) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 12.320 10.532 3.206) 16.522 1.619 ( 10.708 13.018 2.969) 17.116 2.382 ( 2.967 5.169 -2.767) 6.571 2.430 ( 1.144 0.361 -1.851) 2.206 2.532 ( 0.571 1.296 1.171) 1.837 2.602 ( 1.987 0.535 4.357) 4.819 2.851 ( 16.603 16.750 -0.060) 23.584 3.042 ( -1.018 -0.925 0.063) 1.377 3.525 ( 0.071 -1.440 -3.127) 3.443 5.936 ( 9.181 7.298 1.272) 11.797 7.183 ( 5.355 7.856 2.224) 9.765 7.350 ( -2.404 -4.879 -1.179) 5.565 7.467 ( -1.812 3.966 -1.170) 4.514 7.915 ( 8.956 6.407 -0.144) 11.013 8.305 ( 6.203 3.817 -0.802) 7.327 ======================= Grid point 17 (11/126) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( 7.482 8.299 3.254) 11.638 1.910 ( 9.674 8.742 2.885) 13.354 2.390 ( -1.191 -1.906 -1.226) 2.561 2.462 ( -1.449 3.366 -5.942) 6.981 2.587 ( 2.034 2.543 1.461) 3.569 2.601 ( 0.410 0.396 5.884) 5.911 2.953 ( -2.745 -2.931 2.140) 4.551 3.280 ( 8.987 9.296 2.763) 13.222 3.575 ( 7.100 2.094 -6.729) 10.004 6.176 ( 10.250 5.867 2.214) 12.016 7.186 ( -6.422 -7.976 -1.716) 10.383 7.347 ( 4.090 7.541 3.259) 9.177 7.523 ( -0.046 6.208 -3.340) 7.050 8.102 ( 6.531 3.271 0.651) 7.333 8.453 ( 6.268 2.900 -1.112) 6.995 ======================= Grid point 18 (12/126) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.882 ( 2.771 5.360 2.243) 6.438 2.125 ( 6.156 5.327 2.380) 8.481 2.350 ( -1.496 -0.761 -1.462) 2.226 2.454 ( -2.164 2.319 -3.564) 4.771 2.577 ( -0.272 -1.082 2.277) 2.536 2.679 ( 1.415 4.183 1.781) 4.762 2.873 ( -2.251 -2.948 2.052) 4.239 3.386 ( 0.280 1.860 0.796) 2.043 3.779 ( 9.147 2.674 -3.447) 10.134 6.404 ( 9.679 3.664 2.701) 10.696 6.988 ( -6.365 -7.780 -2.513) 10.362 7.473 ( 1.832 6.532 3.815) 7.783 7.567 ( -1.820 5.324 -3.931) 6.864 8.212 ( 3.775 0.552 0.619) 3.865 8.568 ( 4.042 1.281 -0.803) 4.315 ======================= Grid point 19 (13/126) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( -1.502 2.601 -0.000) 3.003 2.213 ( -0.628 1.087 -0.000) 1.255 2.329 ( -0.495 0.858 -0.000) 0.990 2.445 ( -1.494 2.588 0.000) 2.988 2.568 ( 0.440 -0.763 0.000) 0.881 2.714 ( -1.435 2.485 -0.000) 2.869 2.835 ( 0.782 -1.355 0.000) 1.565 3.393 ( -0.573 0.992 -0.000) 1.146 3.878 ( 1.403 -2.430 -0.000) 2.806 6.537 ( 1.243 -2.153 -0.000) 2.486 6.863 ( 1.664 -2.883 0.000) 3.329 7.530 ( -2.342 4.057 -0.000) 4.684 7.571 ( -2.857 4.948 0.000) 5.714 8.247 ( 0.884 -1.531 -0.000) 1.768 8.611 ( 0.468 -0.811 0.000) 0.937 ======================= Grid point 29 (14/126) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( 8.869 15.361 0.000) 17.738 1.597 ( 8.426 14.594 0.000) 16.852 2.396 ( 5.231 9.061 0.000) 10.462 2.403 ( 0.087 0.151 0.000) 0.174 2.539 ( 0.460 0.796 0.000) 0.919 2.576 ( 1.932 3.346 0.000) 3.863 2.794 ( 11.119 19.258 0.000) 22.238 3.046 ( -0.877 -1.518 0.000) 1.753 3.516 ( -1.187 -2.055 0.000) 2.373 5.890 ( 5.375 9.309 0.000) 10.749 7.180 ( 5.229 9.056 0.000) 10.457 7.345 ( -2.084 -3.609 0.000) 4.168 7.512 ( 0.912 1.580 0.000) 1.824 7.862 ( 5.386 9.330 0.000) 10.773 8.265 ( 3.101 5.371 0.000) 6.202 ======================= Grid point 30 (15/126) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( 8.269 12.055 1.428) 14.688 1.861 ( 7.233 10.611 1.135) 12.892 2.387 ( -0.668 -1.416 -0.186) 1.577 2.531 ( -1.293 4.522 -6.618) 8.119 2.577 ( 1.666 1.961 -0.109) 2.575 2.586 ( 2.683 1.391 7.194) 7.803 2.962 ( -1.895 -3.055 0.866) 3.698 3.232 ( 10.513 15.632 1.215) 18.877 3.500 ( 1.785 -0.887 -3.046) 3.640 6.086 ( 7.091 7.288 0.829) 10.203 7.202 ( -5.348 -8.751 -0.657) 10.277 7.363 ( 4.565 9.450 1.222) 10.566 7.590 ( 1.210 6.932 -1.199) 7.138 8.032 ( 5.405 4.847 0.312) 7.267 8.384 ( 4.798 3.966 -0.500) 6.245 ======================= Grid point 31 (16/126) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.897 ( 3.666 8.318 1.712) 9.250 2.078 ( 6.626 7.947 1.642) 10.476 2.362 ( -0.752 -0.618 -0.540) 1.113 2.515 ( -2.031 0.699 -4.580) 5.059 2.572 ( -0.332 -0.172 3.006) 3.029 2.707 ( 2.059 6.678 1.664) 7.183 2.878 ( -2.610 -4.453 1.690) 5.431 3.417 ( -0.380 4.434 2.158) 4.946 3.631 ( 10.281 2.905 -4.397) 11.553 6.282 ( 8.216 4.597 1.688) 9.565 7.005 ( -5.917 -9.647 -1.570) 11.425 7.521 ( 2.375 9.261 2.247) 9.821 7.667 ( -1.157 7.531 -2.366) 7.978 8.144 ( 4.136 0.755 0.621) 4.250 8.503 ( 4.802 2.137 -0.682) 5.300 ======================= Grid point 32 (17/126) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.992 ( -0.443 5.267 0.715) 5.333 2.228 ( 2.049 4.731 1.364) 5.333 2.354 ( -0.614 1.271 -0.580) 1.526 2.499 ( -0.816 1.583 -2.634) 3.179 2.553 ( -0.867 -1.335 1.650) 2.293 2.778 ( -1.086 5.515 0.580) 5.651 2.804 ( -0.297 -3.769 0.992) 3.909 3.427 ( -1.404 2.387 0.236) 2.780 3.789 ( 5.843 -1.738 -1.261) 6.225 6.453 ( 6.571 1.289 1.516) 6.865 6.823 ( -3.143 -8.025 -1.482) 8.745 7.624 ( -1.073 7.973 1.951) 8.278 7.698 ( -3.665 7.054 -2.030) 8.205 8.196 ( 2.628 -2.104 0.308) 3.381 8.580 ( 2.382 -0.017 -0.302) 2.401 ======================= Grid point 43 (18/126) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.909 ( 5.237 9.071 0.000) 10.474 2.059 ( 5.434 9.412 0.000) 10.868 2.366 ( -0.327 -0.566 0.000) 0.653 2.529 ( -1.392 -2.411 0.000) 2.784 2.582 ( 0.631 1.093 0.000) 1.262 2.726 ( 4.152 7.192 0.000) 8.305 2.877 ( -2.875 -4.979 0.000) 5.749 3.488 ( 0.219 0.379 0.000) 0.438 3.506 ( 5.865 10.158 0.000) 11.730 6.230 ( 4.026 6.973 0.000) 8.051 7.007 ( -5.837 -10.110 0.000) 11.674 7.552 ( 5.109 8.849 0.000) 10.218 7.723 ( 3.305 5.725 0.000) 6.610 8.106 ( 1.371 2.374 0.000) 2.742 8.467 ( 2.373 4.110 0.000) 4.746 ======================= Grid point 44 (19/126) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.042 ( 1.573 5.667 0.341) 5.891 2.240 ( 3.952 7.796 0.997) 8.797 2.369 ( 0.451 1.481 -0.181) 1.559 2.486 ( -0.078 -2.438 -1.191) 2.714 2.586 ( -1.614 0.420 0.127) 1.673 2.774 ( -2.043 -5.688 0.843) 6.102 2.844 ( 1.192 6.305 0.320) 6.424 3.488 ( -1.734 3.125 0.592) 3.622 3.666 ( 5.871 0.220 -1.240) 6.005 6.370 ( 5.278 4.368 0.748) 6.892 6.806 ( -5.100 -9.700 -0.731) 10.983 7.708 ( 2.016 8.823 1.002) 9.106 7.810 ( -0.495 6.064 -1.146) 6.191 8.131 ( 1.515 -2.031 0.299) 2.552 8.541 ( 2.426 1.578 -0.190) 2.900 ======================= Grid point 45 (20/126) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.085 ( -2.041 3.536 -0.000) 4.083 2.310 ( -1.969 3.410 -0.000) 3.938 2.396 ( -1.333 2.309 -0.000) 2.666 2.499 ( 1.458 -2.524 0.000) 2.915 2.540 ( -0.894 1.549 0.000) 1.788 2.722 ( 2.413 -4.179 0.000) 4.825 2.888 ( -2.671 4.626 -0.000) 5.342 3.489 ( -2.143 3.712 -0.000) 4.287 3.719 ( 2.708 -4.690 0.000) 5.415 6.466 ( -0.140 0.242 0.000) 0.279 6.683 ( 3.057 -5.294 -0.000) 6.113 7.780 ( -3.986 6.903 -0.000) 7.971 7.831 ( -3.145 5.448 0.000) 6.290 8.131 ( 2.296 -3.977 -0.000) 4.593 8.572 ( 0.345 -0.598 0.000) 0.690 ======================= Grid point 58 (21/126) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.123 ( 1.233 2.136 0.000) 2.466 2.358 ( 1.946 3.371 0.000) 3.892 2.433 ( -1.346 -2.331 0.000) 2.692 2.440 ( 2.630 4.555 0.000) 5.259 2.582 ( -0.257 -0.445 0.000) 0.514 2.658 ( -2.835 -4.910 0.000) 5.670 2.939 ( 1.490 2.581 0.000) 2.980 3.553 ( 1.727 2.991 0.000) 3.454 3.642 ( -1.231 -2.133 0.000) 2.463 6.468 ( 3.024 5.239 0.000) 6.049 6.626 ( -4.339 -7.516 0.000) 8.679 7.863 ( 3.258 5.643 0.000) 6.516 7.897 ( 1.207 2.090 0.000) 2.413 8.071 ( -1.768 -3.062 0.000) 3.535 8.564 ( 0.363 0.629 0.000) 0.726 ======================= Grid point 181 (22/126) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 0.000 0.000 21.799) 21.799 0.429 ( 0.000 -0.000 21.799) 21.799 0.818 ( -0.000 0.000 41.712) 41.712 1.982 ( 0.000 -0.000 -6.235) 6.235 1.982 ( 0.000 0.000 -6.235) 6.235 2.550 ( 0.000 -0.000 3.032) 3.032 2.550 ( 0.000 0.000 3.032) 3.032 3.116 ( 0.000 0.000 -0.782) 0.782 3.880 ( 0.000 0.000 -9.540) 9.540 6.764 ( 0.000 0.000 3.118) 3.118 6.764 ( 0.000 -0.000 3.118) 3.118 7.171 ( 0.000 -0.000 -1.461) 1.461 7.171 ( 0.000 -0.000 -1.461) 1.461 7.321 ( 0.000 -0.000 5.390) 5.390 7.803 ( -0.000 0.000 1.928) 1.928 ======================= Grid point 182 (23/126) ======================= q-point: ( 0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( 16.905 9.760 10.915) 22.365 0.683 ( 14.671 8.470 16.197) 23.438 1.135 ( 23.922 13.811 28.020) 39.346 1.992 ( 1.814 1.047 -7.167) 7.467 2.079 ( 6.496 3.751 -5.866) 9.523 2.553 ( 0.194 0.112 2.987) 2.995 2.588 ( 2.343 1.353 3.366) 4.319 3.076 ( -1.432 -0.827 -2.055) 2.637 3.748 ( -6.898 -3.982 -2.444) 8.331 5.911 ( -17.591 -10.156 32.213) 38.082 6.818 ( 3.963 2.288 3.519) 5.773 7.180 ( 1.280 0.739 -2.015) 2.499 7.257 ( 6.574 3.795 -2.672) 8.047 7.761 ( -1.513 -0.874 1.030) 2.028 7.876 ( 10.548 6.090 -7.897) 14.515 ======================= Grid point 183 (24/126) ======================= q-point: ( 0.15 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( 15.686 9.056 11.540) 21.476 1.051 ( 17.102 9.874 5.868) 20.601 1.799 ( 30.433 17.571 14.206) 37.904 2.063 ( 4.016 2.319 -7.913) 9.172 2.237 ( 5.924 3.420 -7.299) 10.003 2.560 ( 0.423 0.244 3.063) 3.102 2.654 ( 3.260 1.882 3.954) 5.459 3.065 ( -0.032 -0.018 -2.373) 2.373 3.604 ( -5.544 -3.201 -3.004) 7.072 5.782 ( 1.865 1.077 16.828) 16.965 6.943 ( 6.511 3.759 3.508) 8.296 7.228 ( 2.650 1.530 -2.380) 3.877 7.429 ( 5.965 3.444 -7.980) 10.542 7.710 ( -0.635 -0.367 6.295) 6.338 8.053 ( 6.237 3.601 -3.389) 7.960 ======================= Grid point 184 (25/126) ======================= q-point: ( 0.23 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( 13.715 7.918 8.759) 18.098 1.439 ( 15.799 9.121 2.955) 18.480 2.167 ( 4.547 2.625 -8.568) 10.049 2.319 ( 1.990 1.149 -7.734) 8.068 2.503 ( 27.392 15.815 7.637) 32.539 2.576 ( 1.037 0.599 3.442) 3.644 2.728 ( 2.984 1.723 4.766) 5.881 3.056 ( -0.868 -0.501 -0.910) 1.353 3.493 ( -3.722 -2.149 -4.069) 5.918 5.904 ( 7.678 4.433 9.097) 12.703 7.112 ( 7.566 4.368 3.035) 9.249 7.300 ( 3.422 1.975 -2.205) 4.525 7.422 ( -5.344 -3.085 -8.102) 10.184 7.828 ( 9.106 5.257 5.206) 11.732 8.199 ( 6.362 3.673 -2.198) 7.667 ======================= Grid point 185 (26/126) ======================= q-point: ( 0.31 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( 9.807 5.662 6.197) 12.909 1.781 ( 13.101 7.564 1.217) 15.176 2.262 ( 3.413 1.971 -8.082) 8.992 2.319 ( -1.189 -0.686 -8.012) 8.129 2.612 ( 2.078 1.200 3.450) 4.202 2.730 ( -0.798 -0.461 6.018) 6.088 3.021 ( -1.358 -0.784 0.418) 1.623 3.124 ( 21.532 12.431 5.508) 25.466 3.434 ( -0.912 -0.526 -5.425) 5.526 6.115 ( 9.892 5.711 4.553) 12.296 7.256 ( -8.173 -4.719 -5.542) 10.945 7.281 ( 6.397 3.693 0.872) 7.437 7.386 ( 4.007 2.313 -0.019) 4.627 8.041 ( 8.225 4.749 2.261) 9.763 8.350 ( 6.370 3.678 -2.322) 7.713 ======================= Grid point 186 (27/126) ======================= q-point: ( 0.38 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.845 ( 4.559 2.632 2.463) 5.812 2.038 ( 8.395 4.847 -0.559) 9.710 2.287 ( -1.076 -0.621 -6.089) 6.214 2.332 ( 2.729 1.576 -4.622) 5.594 2.664 ( 2.025 1.169 2.089) 3.135 2.686 ( -2.448 -1.413 5.099) 5.830 2.965 ( -3.036 -1.753 1.392) 3.772 3.359 ( 0.017 0.010 -1.393) 1.393 3.622 ( 14.672 8.471 0.304) 16.944 6.348 ( 9.446 5.454 1.393) 10.996 7.058 ( -8.367 -4.831 -3.848) 10.399 7.388 ( 2.674 1.544 -3.541) 4.698 7.493 ( 4.815 2.780 4.712) 7.288 8.195 ( 4.733 2.733 1.302) 5.618 8.489 ( 5.199 3.002 -2.623) 6.552 ======================= Grid point 187 (28/126) ======================= q-point: ( 0.46 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.893 ( -0.229 -0.132 -1.406) 1.431 2.151 ( 0.852 0.492 -4.434) 4.542 2.288 ( 1.299 0.750 -2.413) 2.841 2.397 ( 2.827 1.632 -0.163) 3.269 2.631 ( -2.094 -1.209 3.560) 4.304 2.691 ( -0.014 -0.008 0.236) 0.237 2.889 ( -3.071 -1.773 1.735) 3.948 3.355 ( 0.125 0.072 -2.717) 2.720 3.881 ( 6.716 3.877 1.958) 7.998 6.514 ( 2.931 1.692 -2.796) 4.390 6.907 ( -2.673 -1.543 -0.323) 3.103 7.417 ( -0.117 -0.068 -4.226) 4.229 7.588 ( 2.926 1.689 5.745) 6.664 8.262 ( 1.093 0.631 0.645) 1.417 8.581 ( 2.498 1.442 -2.344) 3.717 ======================= Grid point 188 (29/126) ======================= q-point: (-0.46 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( -3.498 -2.020 -2.915) 4.981 2.096 ( -5.108 -2.949 -6.197) 8.555 2.321 ( 0.965 0.557 -2.235) 2.497 2.459 ( 2.308 1.332 2.062) 3.369 2.597 ( -0.665 -0.384 2.895) 2.996 2.656 ( -2.951 -1.704 -1.189) 3.609 2.844 ( -0.246 -0.142 -0.148) 0.321 3.360 ( -0.136 -0.078 -1.639) 1.646 3.931 ( -2.254 -1.301 3.247) 4.161 6.443 ( -7.187 -4.149 -4.851) 9.613 6.974 ( 6.553 3.783 1.585) 7.731 7.385 ( -2.562 -1.479 -3.833) 4.842 7.622 ( -0.011 -0.007 5.458) 5.458 8.249 ( -2.151 -1.242 -0.007) 2.484 8.599 ( -1.098 -0.634 -1.552) 2.004 ======================= Grid point 189 (30/126) ======================= q-point: (-0.38 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( -6.623 -3.824 -2.159) 7.947 1.920 ( -9.679 -5.588 -5.982) 12.677 2.330 ( -0.003 -0.002 -5.463) 5.463 2.499 ( 0.582 0.336 0.082) 0.677 2.561 ( -4.472 -2.582 0.063) 5.164 2.603 ( 1.173 0.677 3.346) 3.610 2.881 ( 3.033 1.751 -1.716) 3.900 3.316 ( -4.545 -2.624 -0.363) 5.260 3.799 ( -7.964 -4.598 4.663) 10.311 6.248 ( -8.889 -5.132 -2.651) 10.601 7.141 ( 7.076 4.085 -0.394) 8.180 7.300 ( -4.601 -2.656 -3.100) 6.151 7.589 ( -2.763 -1.595 4.543) 5.551 8.166 ( -4.861 -2.807 -0.205) 5.617 8.531 ( -4.604 -2.658 -0.673) 5.359 ======================= Grid point 190 (31/126) ======================= q-point: (-0.31 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( -10.443 -6.029 -0.213) 12.060 1.651 ( -13.080 -7.552 -3.940) 15.609 2.328 ( -0.243 -0.141 -9.452) 9.457 2.405 ( -6.241 -3.603 -5.284) 8.936 2.540 ( 0.657 0.380 4.326) 4.392 2.635 ( 0.754 0.436 4.087) 4.178 2.946 ( -0.189 -0.109 -1.531) 1.547 3.111 ( -11.220 -6.478 3.436) 13.403 3.629 ( -5.204 -3.005 2.857) 6.654 6.041 ( -8.514 -4.916 1.236) 9.909 7.175 ( -5.932 -3.425 -1.998) 7.135 7.291 ( 5.539 3.198 -3.526) 7.304 7.501 ( -4.515 -2.607 3.160) 6.096 8.025 ( -7.048 -4.069 0.909) 8.189 8.393 ( -6.769 -3.908 -0.189) 7.819 ======================= Grid point 191 (32/126) ======================= q-point: (-0.23 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( -14.033 -8.102 2.126) 16.343 1.319 ( -14.953 -8.633 0.283) 17.269 2.259 ( -5.989 -3.458 -5.029) 8.551 2.300 ( -2.792 -1.612 -10.937) 11.402 2.492 ( -19.579 -11.304 6.054) 23.404 2.551 ( 0.242 0.140 3.471) 3.482 2.731 ( -5.135 -2.964 6.663) 8.919 3.062 ( 1.228 0.709 -0.472) 1.494 3.572 ( 0.290 0.167 -0.841) 0.905 5.862 ( -6.348 -3.665 7.193) 10.270 7.029 ( -6.291 -3.632 -0.539) 7.284 7.388 ( -4.859 -2.806 1.579) 5.829 7.389 ( 2.254 1.301 -7.631) 8.063 7.850 ( -7.071 -4.082 4.198) 9.181 8.229 ( -6.961 -4.019 -0.611) 8.061 ======================= Grid point 192 (33/126) ======================= q-point: (-0.15 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( -15.635 -9.027 5.560) 18.891 0.966 ( -14.775 -8.530 7.727) 18.729 1.873 ( -29.009 -16.748 13.503) 36.115 2.131 ( -4.908 -2.834 -4.894) 7.488 2.203 ( -6.385 -3.686 -9.384) 11.934 2.552 ( -0.048 -0.028 3.113) 3.114 2.667 ( -2.442 -1.410 5.278) 5.984 3.071 ( -0.245 -0.142 -2.256) 2.273 3.632 ( 4.271 2.466 -2.209) 5.404 5.769 ( -0.810 -0.468 16.507) 16.534 6.890 ( -5.305 -3.063 0.991) 6.205 7.282 ( -4.001 -2.310 0.202) 4.625 7.360 ( -4.851 -2.800 -8.332) 10.040 7.750 ( -0.855 -0.493 5.394) 5.484 8.072 ( -6.637 -3.832 -2.460) 8.049 ======================= Grid point 193 (34/126) ======================= q-point: (-0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( -12.210 -7.049 13.152) 19.281 0.651 ( -11.528 -6.656 18.042) 22.421 1.193 ( -26.995 -15.586 25.308) 40.151 2.033 ( -3.283 -1.895 -5.312) 6.526 2.046 ( -5.830 -3.366 -7.702) 10.230 2.550 ( -0.076 -0.044 3.040) 3.041 2.601 ( -3.109 -1.795 3.536) 5.039 3.077 ( 1.329 0.767 -2.015) 2.532 3.755 ( 6.278 3.625 -2.495) 7.667 5.916 ( 18.080 10.438 32.979) 39.032 6.792 ( -2.847 -1.644 2.262) 3.991 7.206 ( -2.425 -1.400 -0.770) 2.904 7.224 ( -5.099 -2.944 -4.021) 7.129 7.770 ( 1.006 0.581 1.685) 2.046 7.884 ( -11.204 -6.468 -7.897) 15.157 ======================= Grid point 195 (35/126) ======================= q-point: ( 0.08 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 13.885 11.498 12.688) 22.045 0.913 ( 12.808 15.426 5.901) 20.901 1.647 ( 13.848 30.776 16.409) 37.526 2.080 ( 0.492 6.752 -7.256) 9.924 2.173 ( 5.108 5.162 -6.862) 9.991 2.560 ( 0.631 0.512 3.295) 3.394 2.636 ( 0.690 2.781 4.092) 4.996 3.067 ( -0.155 0.109 -2.654) 2.661 3.649 ( -3.906 -4.979 -2.423) 6.776 5.775 ( -0.597 -1.653 19.978) 20.055 6.886 ( 5.001 4.760 2.495) 7.341 7.230 ( 0.144 3.938 -1.934) 4.390 7.360 ( 6.000 5.552 -5.867) 10.062 7.734 ( -1.913 -0.787 4.559) 5.006 8.018 ( 3.126 6.797 -3.806) 8.394 ======================= Grid point 196 (36/126) ======================= q-point: ( 0.15 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 14.278 9.998 9.672) 19.934 1.313 ( 13.680 13.807 2.329) 19.576 2.145 ( 5.335 8.583 -5.082) 11.312 2.256 ( 11.334 14.459 1.896) 18.469 2.308 ( 9.051 9.615 -3.682) 13.709 2.583 ( 0.819 2.458 4.008) 4.773 2.691 ( 2.751 1.597 4.276) 5.329 3.062 ( -0.554 -0.491 -1.361) 1.549 3.536 ( -3.972 -2.980 -3.230) 5.923 5.836 ( 4.964 4.229 11.058) 12.837 7.046 ( 6.495 6.354 2.691) 9.476 7.285 ( 1.241 3.473 -2.776) 4.616 7.458 ( -0.144 -0.567 -8.547) 8.567 7.760 ( 4.258 5.529 6.894) 9.809 8.143 ( 4.458 5.006 -2.073) 7.016 ======================= Grid point 197 (37/126) ======================= q-point: ( 0.23 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( 12.221 8.758 7.043) 16.603 1.658 ( 11.321 10.915 1.189) 15.771 2.255 ( 1.604 5.104 -8.847) 10.339 2.328 ( 0.426 0.614 -7.638) 7.675 2.583 ( 2.648 1.127 3.688) 4.677 2.723 ( 1.856 0.489 6.112) 6.406 2.902 ( 18.486 17.639 5.343) 26.104 3.036 ( -0.694 -1.120 -0.833) 1.558 3.457 ( -2.597 -1.093 -3.769) 4.706 6.008 ( 8.380 5.542 5.873) 11.638 7.229 ( 5.899 6.960 2.084) 9.358 7.289 ( -2.467 -4.663 -4.696) 7.063 7.424 ( -1.892 5.094 -2.854) 6.137 7.947 ( 8.098 5.954 3.176) 10.541 8.278 ( 5.675 4.011 -1.947) 7.217 ======================= Grid point 198 (38/126) ======================= q-point: ( 0.31 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.800 ( 6.228 6.680 4.351) 10.117 1.936 ( 9.708 7.308 -0.137) 12.152 2.292 ( -0.163 -0.114 -7.222) 7.225 2.349 ( -0.329 4.615 -5.953) 7.540 2.634 ( 1.958 0.742 2.791) 3.489 2.720 ( -1.300 0.049 5.735) 5.881 2.980 ( -1.527 -3.074 0.291) 3.445 3.356 ( 6.379 7.605 4.137) 10.754 3.454 ( 9.006 4.227 -4.584) 10.954 6.225 ( 9.862 4.853 2.628) 11.301 7.126 ( -6.679 -7.353 -4.224) 10.794 7.391 ( 3.092 6.927 -0.155) 7.587 7.487 ( 1.085 6.825 0.987) 6.980 8.125 ( 6.327 3.239 1.734) 7.316 8.418 ( 5.922 3.029 -2.401) 7.072 ======================= Grid point 199 (39/126) ======================= q-point: ( 0.38 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.909 ( 0.615 3.677 0.333) 3.743 2.127 ( 4.478 4.064 -2.173) 6.426 2.287 ( -0.068 0.864 -4.093) 4.183 2.398 ( 0.666 4.235 -2.098) 4.773 2.637 ( -0.838 -2.056 3.155) 3.858 2.716 ( -0.831 2.715 2.057) 3.506 2.912 ( -2.341 -3.353 1.713) 4.434 3.368 ( -1.239 0.933 -2.680) 3.096 3.757 ( 11.532 4.336 1.335) 12.393 6.431 ( 8.207 2.570 -0.213) 8.602 6.939 ( -5.423 -6.481 -2.185) 8.729 7.466 ( -1.627 5.813 -3.546) 7.000 7.586 ( 1.876 6.064 4.790) 7.952 8.228 ( 3.287 0.460 1.155) 3.514 8.535 ( 4.319 1.598 -2.543) 5.261 ======================= Grid point 200 (40/126) ======================= q-point: ( 0.46 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( -3.393 2.030 -2.088) 4.471 2.155 ( -3.111 0.176 -5.300) 6.148 2.314 ( 0.791 1.507 -1.688) 2.397 2.458 ( 1.220 4.085 1.113) 4.406 2.596 ( -0.878 -1.922 2.526) 3.294 2.712 ( -2.762 1.936 -0.114) 3.375 2.846 ( -1.244 -2.305 1.113) 2.846 3.366 ( -0.276 1.031 -2.390) 2.618 3.905 ( 3.520 -1.516 2.316) 4.478 6.492 ( -2.369 -3.404 -4.139) 5.859 6.881 ( 4.841 -1.151 1.467) 5.188 7.464 ( -4.398 4.390 -3.634) 7.199 7.653 ( -0.631 4.565 5.130) 6.895 8.252 ( 0.188 -1.640 0.539) 1.736 8.591 ( 1.179 -0.459 -2.042) 2.402 ======================= Grid point 202 (41/126) ======================= q-point: (-0.46 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.837 ( -6.797 1.075 -2.081) 7.189 2.043 ( -8.315 -2.047 -5.808) 10.347 2.325 ( -0.064 -0.223 -3.392) 3.400 2.511 ( 0.032 3.237 1.327) 3.499 2.577 ( 0.426 -1.044 2.304) 2.565 2.656 ( -5.164 1.400 -0.184) 5.354 2.842 ( 2.363 -0.029 -1.018) 2.573 3.360 ( -1.949 0.186 -1.372) 2.391 3.856 ( -4.229 -5.746 3.807) 8.087 6.342 ( -7.624 -5.297 -3.472) 9.911 7.022 ( 9.140 0.928 0.798) 9.222 7.403 ( -6.652 2.979 -3.004) 7.883 7.653 ( -3.602 2.750 4.443) 6.347 8.205 ( -2.774 -2.913 0.025) 4.023 8.564 ( -2.399 -2.682 -1.202) 3.793 ======================= Grid point 203 (42/126) ======================= q-point: (-0.38 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( -10.805 -0.390 -0.213) 10.814 1.832 ( -12.563 -2.686 -4.894) 13.747 2.318 ( 0.190 -1.011 -7.102) 7.176 2.489 ( -4.722 -1.296 -5.275) 7.197 2.569 ( -2.563 2.982 4.699) 6.127 2.619 ( 0.997 0.656 3.590) 3.783 2.912 ( 3.981 1.303 -1.876) 4.590 3.260 ( -9.576 -2.635 0.453) 9.943 3.684 ( -6.306 -6.364 4.215) 9.901 6.148 ( -8.602 -4.276 -0.667) 9.629 7.185 ( 8.063 0.578 -1.740) 8.268 7.296 ( -8.020 1.872 -1.909) 8.454 7.587 ( -5.829 1.121 3.105) 6.699 8.098 ( -5.550 -3.524 0.265) 6.579 8.459 ( -5.309 -4.140 -0.474) 6.749 ======================= Grid point 204 (43/126) ======================= q-point: (-0.31 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( -14.881 -2.168 2.867) 15.309 1.558 ( -16.179 -1.152 -2.758) 16.453 2.309 ( -0.448 -1.075 -9.325) 9.397 2.358 ( -7.388 -1.795 -6.500) 10.003 2.560 ( -1.441 0.717 3.976) 4.289 2.635 ( -1.823 0.349 4.476) 4.845 2.890 ( -14.979 -3.958 3.136) 15.807 3.045 ( -1.072 -0.742 0.959) 1.618 3.565 ( -1.336 -3.254 0.690) 3.585 5.962 ( -8.279 -2.543 3.785) 9.452 7.152 ( -8.831 0.960 -0.878) 8.926 7.318 ( 5.428 -0.279 -4.328) 6.948 7.484 ( -6.198 0.490 0.905) 6.283 7.943 ( -7.718 -3.593 2.250) 8.805 8.309 ( -6.618 -4.001 -0.397) 7.744 ======================= Grid point 205 (44/126) ======================= q-point: (-0.23 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( -17.066 -0.587 7.420) 18.618 1.243 ( -19.305 0.806 0.392) 19.326 2.186 ( -11.777 -4.473 -2.070) 12.767 2.267 ( -4.119 -0.461 -9.090) 9.991 2.307 ( -23.229 -5.052 4.188) 24.138 2.572 ( -1.784 1.431 4.094) 4.689 2.691 ( -2.576 -1.468 5.158) 5.950 3.067 ( 0.790 -0.150 -1.185) 1.432 3.566 ( 3.533 -0.903 -2.100) 4.208 5.819 ( -5.656 -0.603 10.333) 11.795 7.007 ( -8.536 1.040 0.840) 8.640 7.322 ( -3.290 -2.751 -1.911) 4.695 7.429 ( -2.065 1.960 -7.015) 7.571 7.782 ( -5.579 -2.540 5.942) 8.538 8.157 ( -6.694 -2.602 -1.323) 7.303 ======================= Grid point 210 (45/126) ======================= q-point: ( 0.15 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 10.698 12.551 6.309) 17.657 1.586 ( 10.719 12.647 -0.786) 16.597 2.291 ( -0.200 2.644 -10.010) 10.355 2.325 ( 2.563 5.618 -5.997) 8.608 2.558 ( 2.346 3.656 3.794) 5.767 2.676 ( 3.758 0.634 5.581) 6.758 2.840 ( 9.872 17.974 4.501) 20.995 3.038 ( -0.974 -1.244 -0.686) 1.722 3.503 ( -3.078 0.127 -1.606) 3.474 5.947 ( 5.176 6.545 5.667) 10.087 7.192 ( 6.987 7.596 1.168) 10.387 7.299 ( -3.197 -3.315 -4.695) 6.577 7.485 ( 1.311 4.754 -2.126) 5.371 7.901 ( 4.340 7.500 3.490) 9.341 8.254 ( 2.417 5.933 -1.138) 6.507 ======================= Grid point 211 (46/126) ======================= q-point: ( 0.23 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( 9.006 10.052 4.919) 14.365 1.860 ( 8.293 8.958 -1.175) 12.264 2.295 ( -0.121 0.051 -7.920) 7.921 2.408 ( -0.101 5.567 -6.019) 8.200 2.615 ( 1.578 1.826 3.144) 3.963 2.717 ( 1.928 -0.089 6.031) 6.333 2.962 ( -0.869 -4.073 -0.994) 4.282 3.263 ( 13.218 14.410 2.052) 19.661 3.458 ( -3.172 1.536 -1.315) 3.762 6.122 ( 7.357 5.606 2.774) 9.656 7.158 ( -5.783 -7.419 -3.643) 10.087 7.392 ( 5.950 8.453 1.576) 10.456 7.565 ( 0.060 7.852 -1.275) 7.955 8.055 ( 5.467 4.427 1.994) 7.311 8.362 ( 3.960 4.297 -1.674) 6.078 ======================= Grid point 212 (47/126) ======================= q-point: ( 0.31 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( 2.547 6.353 1.846) 7.089 2.081 ( 7.095 7.178 -1.299) 10.176 2.298 ( 0.018 1.012 -5.015) 5.117 2.442 ( -0.735 3.310 -2.990) 4.521 2.633 ( -0.437 -0.564 2.870) 2.958 2.757 ( 0.292 3.616 3.176) 4.822 2.899 ( -0.951 -4.731 0.348) 4.838 3.421 ( -2.842 1.817 -2.286) 4.075 3.594 ( 11.815 6.166 1.243) 13.385 6.310 ( 8.305 3.577 1.009) 9.098 6.966 ( -6.319 -8.299 -2.257) 10.672 7.553 ( 1.612 8.650 0.134) 8.800 7.642 ( -0.119 8.029 0.600) 8.052 8.166 ( 4.029 0.732 1.692) 4.430 8.474 ( 4.467 2.469 -2.311) 5.603 ======================= Grid point 213 (48/126) ======================= q-point: ( 0.38 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.993 ( -1.788 4.565 -0.646) 4.945 2.204 ( -0.236 3.396 -3.604) 4.957 2.325 ( 0.558 2.818 -1.867) 3.426 2.474 ( 1.652 2.659 -0.244) 3.140 2.598 ( -1.782 -1.684 2.768) 3.698 2.779 ( -1.627 2.378 -0.310) 2.898 2.841 ( -1.275 -2.326 2.489) 3.638 3.400 ( -1.795 2.298 -2.772) 4.023 3.790 ( 7.342 -1.014 1.267) 7.520 6.456 ( 4.197 0.172 -1.299) 4.397 6.807 ( -1.206 -6.241 -0.002) 6.356 7.609 ( -4.251 7.856 -2.370) 9.241 7.724 ( -0.197 7.088 3.482) 7.900 8.211 ( 2.044 -2.074 1.394) 3.229 8.554 ( 2.675 0.303 -2.354) 3.575 ======================= Grid point 214 (49/126) ======================= q-point: (-0.54 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.973 ( -5.320 3.811 -1.062) 6.630 2.164 ( -6.073 0.784 -4.793) 7.776 2.339 ( -1.224 0.846 -1.845) 2.370 2.536 ( 1.057 0.550 -0.431) 1.267 2.566 ( 0.058 1.443 3.892) 4.151 2.758 ( -2.503 1.535 -1.169) 3.160 2.808 ( -0.734 -0.301 1.211) 1.448 3.398 ( -1.383 2.184 -2.304) 3.463 3.827 ( 0.808 -5.689 2.269) 6.178 6.408 ( -5.460 -4.017 -2.786) 7.329 6.853 ( 9.067 -1.611 1.421) 9.318 7.578 ( -7.280 6.359 -2.172) 9.907 7.757 ( -3.272 5.133 3.388) 6.967 8.200 ( -0.162 -3.173 0.894) 3.300 8.565 ( -0.552 -1.958 -1.844) 2.746 ======================= Grid point 215 (50/126) ======================= q-point: (-0.46 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.882 ( -9.107 2.926 0.292) 9.570 2.019 ( -10.244 -0.200 -4.339) 11.127 2.315 ( -1.060 -0.613 -4.537) 4.700 2.524 ( -0.799 -1.659 -1.850) 2.611 2.605 ( 0.644 2.798 3.896) 4.840 2.701 ( -6.385 2.987 1.058) 7.128 2.845 ( 4.470 0.341 -1.472) 4.718 3.375 ( -4.294 1.468 -1.806) 4.885 3.715 ( -5.055 -7.678 3.693) 9.906 6.252 ( -7.513 -3.003 -1.279) 8.192 7.019 ( 10.308 -0.894 -0.190) 10.348 7.486 ( -9.311 4.599 -1.262) 10.461 7.713 ( -5.960 2.436 2.194) 6.802 8.143 ( -2.964 -2.659 0.624) 4.031 8.499 ( -3.677 -3.374 -1.153) 5.122 ======================= Grid point 216 (51/126) ======================= q-point: (-0.38 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( -13.860 1.646 3.064) 14.289 1.819 ( -12.798 1.169 -3.032) 13.204 2.300 ( 0.061 -0.532 -7.838) 7.856 2.458 ( -5.029 -1.928 -5.957) 8.031 2.613 ( -3.182 0.121 3.421) 4.673 2.655 ( -0.468 3.716 5.329) 6.513 2.936 ( 4.138 1.188 -1.614) 4.597 3.226 ( -14.640 -0.317 0.767) 14.664 3.556 ( -3.046 -5.884 2.232) 6.992 6.093 ( -8.331 -0.779 1.510) 8.503 7.181 ( 8.704 -0.818 -2.729) 9.158 7.351 ( -10.182 2.901 -0.038) 10.587 7.607 ( -7.112 -0.047 0.487) 7.129 8.042 ( -6.193 -1.436 1.283) 6.486 8.381 ( -5.645 -2.934 -0.788) 6.411 ======================= Grid point 224 (52/126) ======================= q-point: ( 0.23 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( 5.934 7.250 2.262) 9.638 2.035 ( 6.868 8.552 -2.532) 11.257 2.306 ( 0.347 1.238 -5.222) 5.378 2.484 ( -1.404 1.591 -2.458) 3.248 2.635 ( 0.327 0.015 2.860) 2.878 2.759 ( 4.472 4.262 3.198) 6.956 2.862 ( -1.388 -5.519 -1.563) 5.902 3.426 ( 5.260 2.460 -2.910) 6.495 3.570 ( -1.577 8.377 3.210) 9.109 6.235 ( 5.028 5.657 0.528) 7.587 6.994 ( -6.582 -8.589 -1.313) 10.900 7.561 ( 6.876 7.828 0.809) 10.450 7.719 ( 1.406 6.914 -0.399) 7.067 8.121 ( 2.108 2.080 1.567) 3.350 8.451 ( 1.595 4.267 -1.608) 4.831 ======================= Grid point 225 (53/126) ======================= q-point: ( 0.31 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.051 ( 1.147 4.993 0.460) 5.143 2.222 ( 4.071 6.186 -2.759) 7.903 2.343 ( 1.416 3.683 -1.922) 4.389 2.462 ( -0.528 -0.998 -0.638) 1.297 2.623 ( -1.792 -0.430 2.732) 3.295 2.780 ( -0.953 -5.167 -0.320) 5.264 2.864 ( 1.296 4.470 1.646) 4.937 3.466 ( -1.557 2.828 -2.485) 4.074 3.665 ( 4.930 0.842 0.865) 5.076 6.380 ( 5.645 3.670 0.171) 6.735 6.794 ( -5.500 -8.474 -0.383) 10.109 7.729 ( 1.938 8.350 0.825) 8.611 7.794 ( -0.259 6.484 -0.245) 6.494 8.153 ( 1.583 -1.974 2.025) 3.241 8.518 ( 2.174 1.799 -2.191) 3.573 ======================= Grid point 226 (54/126) ======================= q-point: ( 0.38 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.085 ( -2.500 3.908 0.019) 4.639 2.268 ( -3.321 3.209 -3.660) 5.893 2.384 ( -1.771 2.319 -1.022) 3.092 2.489 ( 3.146 -1.417 -0.724) 3.525 2.585 ( -0.555 1.103 3.566) 3.774 2.728 ( 1.019 -4.352 0.492) 4.497 2.894 ( -2.826 4.041 0.683) 4.978 3.463 ( -2.548 3.903 -2.401) 5.243 3.726 ( 4.003 -4.836 0.594) 6.306 6.455 ( -1.993 0.224 -1.002) 2.242 6.694 ( 4.571 -4.727 1.036) 6.657 7.767 ( -5.723 7.171 -0.941) 9.223 7.853 ( -1.090 5.059 1.762) 5.467 8.149 ( 1.719 -3.792 1.911) 4.582 8.551 ( 0.548 -0.480 -2.192) 2.309 ======================= Grid point 228 (55/126) ======================= q-point: (-0.54 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.043 ( -5.735 2.365 0.528) 6.226 2.191 ( -8.186 1.910 -3.803) 9.226 2.348 ( -3.103 0.086 -1.946) 3.663 2.492 ( 1.514 -2.543 -0.053) 2.960 2.626 ( 0.477 1.774 3.078) 3.584 2.754 ( 4.807 -0.009 -1.073) 4.925 2.850 ( -5.640 2.350 0.874) 6.172 3.454 ( -2.598 2.965 -2.436) 4.634 3.699 ( -1.011 -5.907 1.686) 6.226 6.355 ( -6.571 -0.823 -0.759) 6.666 6.818 ( 10.603 -1.646 0.512) 10.743 7.697 ( -8.787 4.615 -0.184) 9.927 7.830 ( -4.884 1.135 0.871) 5.089 8.143 ( 0.566 -1.687 1.656) 2.430 8.525 ( -2.217 -1.559 -1.871) 3.294 ======================= Grid point 239 (56/126) ======================= q-point: ( 0.31 0.31 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.128 ( 1.257 2.138 0.532) 2.537 2.322 ( 2.847 4.001 -3.094) 5.804 2.416 ( 0.772 -2.133 -1.072) 2.509 2.441 ( -0.451 3.551 -0.422) 3.604 2.616 ( -1.032 -0.219 2.912) 3.097 2.669 ( -1.371 -4.415 1.062) 4.743 2.942 ( 1.480 2.328 0.278) 2.772 3.533 ( 2.337 3.360 -1.848) 4.491 3.640 ( -2.169 -2.624 -0.279) 3.416 6.469 ( 3.689 5.113 0.093) 6.305 6.631 ( -4.860 -7.149 0.534) 8.661 7.868 ( 4.560 4.397 0.492) 6.353 7.895 ( -0.371 3.208 -0.173) 3.234 8.096 ( -1.378 -2.844 2.566) 4.071 8.543 ( 0.291 0.633 -2.170) 2.280 ======================= Grid point 362 (57/126) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 0.000 0.000 18.660) 18.660 0.819 ( 0.000 0.000 18.660) 18.660 1.571 ( 0.000 0.000 36.511) 36.511 1.829 ( 0.000 0.000 -9.290) 9.290 1.829 ( -0.000 0.000 -9.290) 9.290 2.611 ( 0.000 0.000 2.898) 2.898 2.611 ( 0.000 0.000 2.898) 2.898 3.080 ( -0.000 -0.000 -3.666) 3.666 3.640 ( 0.000 0.000 -14.172) 14.172 6.845 ( 0.000 0.000 5.097) 5.097 6.845 ( 0.000 -0.000 5.097) 5.097 7.128 ( 0.000 0.000 -3.033) 3.033 7.128 ( 0.000 0.000 -3.033) 3.033 7.450 ( 0.000 -0.000 7.305) 7.305 7.840 ( 0.000 0.000 1.582) 1.582 ======================= Grid point 363 (58/126) ======================= q-point: ( 0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 9.805 5.661 15.452) 19.156 0.999 ( 10.736 6.198 15.761) 20.052 1.719 ( 12.869 7.430 29.727) 33.234 1.826 ( 1.285 0.742 -9.747) 9.860 1.934 ( 6.245 3.605 -8.135) 10.871 2.612 ( 0.102 0.059 2.793) 2.796 2.655 ( 2.960 1.709 3.203) 4.684 3.036 ( -2.246 -1.297 -2.963) 3.937 3.593 ( -3.661 -2.114 -11.639) 12.383 6.429 ( -19.131 -11.045 21.107) 30.553 6.903 ( 3.856 2.226 5.076) 6.752 7.130 ( 1.098 0.634 -3.212) 3.453 7.177 ( 3.768 2.175 -5.558) 7.058 7.733 ( 10.843 6.260 -1.814) 12.651 7.840 ( 1.257 0.725 1.686) 2.224 ======================= Grid point 364 (59/126) ======================= q-point: ( 0.15 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( 12.801 7.390 8.750) 17.177 1.286 ( 13.071 7.546 12.546) 19.627 1.884 ( 3.476 2.007 -10.340) 11.091 2.062 ( 5.604 3.235 -9.870) 11.802 2.161 ( 21.747 12.556 20.451) 32.385 2.617 ( 0.423 0.244 2.637) 2.682 2.727 ( 3.191 1.842 3.403) 5.016 3.023 ( 0.824 0.476 -2.151) 2.352 3.490 ( -4.658 -2.689 -8.400) 9.974 6.145 ( -5.784 -3.339 18.857) 20.005 7.018 ( 5.621 3.245 3.759) 7.500 7.180 ( 3.199 1.847 -2.300) 4.352 7.255 ( 1.930 1.114 -9.685) 9.938 7.825 ( 2.518 1.454 5.358) 6.096 7.987 ( 7.534 4.350 -3.057) 9.221 ======================= Grid point 365 (60/126) ======================= q-point: ( 0.23 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( 13.151 7.592 3.139) 15.506 1.582 ( 11.570 6.680 10.333) 16.890 1.979 ( 4.607 2.660 -10.863) 12.095 2.135 ( 1.444 0.833 -10.790) 10.918 2.634 ( 1.003 0.579 2.419) 2.682 2.716 ( 22.348 12.903 12.348) 28.608 2.806 ( 4.688 2.706 4.050) 6.760 3.034 ( -0.584 -0.337 -1.319) 1.482 3.396 ( -2.983 -1.722 -5.894) 6.827 6.109 ( 1.876 1.083 11.008) 11.219 7.148 ( 5.075 2.930 -0.049) 5.860 7.242 ( -2.914 -1.683 -9.649) 10.219 7.285 ( 5.806 3.352 1.252) 6.820 7.933 ( 6.373 3.679 5.052) 8.926 8.152 ( 6.671 3.852 -2.404) 8.069 ======================= Grid point 366 (61/126) ======================= q-point: ( 0.31 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.784 ( 11.301 6.525 -0.720) 13.069 1.793 ( 5.869 3.389 5.421) 8.679 2.107 ( 6.499 3.752 -7.446) 10.572 2.151 ( 0.376 0.217 -9.018) 9.028 2.663 ( 1.387 0.801 1.809) 2.416 2.822 ( -0.584 -0.337 3.468) 3.533 2.996 ( -2.051 -1.184 -2.763) 3.639 3.266 ( 20.442 11.802 8.546) 25.103 3.351 ( -0.994 -0.574 -3.195) 3.395 6.203 ( 5.642 3.257 3.930) 7.608 7.137 ( -5.644 -3.259 -5.942) 8.819 7.250 ( 3.693 2.132 -2.802) 5.102 7.440 ( 6.920 3.995 4.112) 8.987 8.093 ( 6.694 3.865 2.709) 8.190 8.302 ( 6.069 3.504 -2.322) 7.383 ======================= Grid point 367 (62/126) ======================= q-point: ( 0.38 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( 0.627 0.362 -0.966) 1.207 1.988 ( 5.278 3.047 -4.892) 7.815 2.178 ( 2.367 1.367 -4.492) 5.258 2.271 ( 6.860 3.961 -1.280) 8.024 2.690 ( 0.740 0.427 0.637) 1.066 2.769 ( -3.353 -1.936 3.395) 5.149 2.958 ( -1.307 -0.755 -2.327) 2.774 3.316 ( -1.277 -0.737 -1.702) 2.252 3.686 ( 14.395 8.311 4.961) 17.347 6.346 ( 5.820 3.360 -1.717) 6.936 6.999 ( -5.557 -3.208 -1.716) 6.642 7.320 ( 2.245 1.296 -3.142) 4.073 7.590 ( 5.585 3.224 4.817) 8.049 8.224 ( 4.154 2.398 1.598) 5.056 8.433 ( 4.948 2.856 -2.875) 6.396 ======================= Grid point 368 (63/126) ======================= q-point: ( 0.46 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( -1.610 -0.929 -2.987) 3.518 2.035 ( -0.615 -0.355 -6.917) 6.954 2.243 ( 2.312 1.335 -2.099) 3.396 2.409 ( 4.747 2.741 1.294) 5.632 2.688 ( -1.089 -0.629 -0.538) 1.368 2.694 ( -2.573 -1.485 2.726) 4.032 2.915 ( -2.593 -1.497 0.778) 3.094 3.304 ( 0.612 0.353 -1.928) 2.053 3.930 ( 6.298 3.636 2.729) 7.768 6.429 ( 0.172 0.099 -5.322) 5.326 6.920 ( -0.150 -0.087 1.399) 1.410 7.350 ( 0.226 0.131 -2.689) 2.701 7.690 ( 2.764 1.596 4.663) 5.650 8.281 ( 0.655 0.378 1.282) 1.488 8.525 ( 2.741 1.583 -3.277) 4.556 ======================= Grid point 369 (64/126) ======================= q-point: (-0.46 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( -2.792 -1.612 -2.201) 3.904 1.969 ( -4.930 -2.846 -6.218) 8.430 2.266 ( -0.511 -0.295 -2.980) 3.037 2.484 ( 1.196 0.690 0.354) 1.425 2.642 ( -2.416 -1.395 -0.147) 2.794 2.663 ( -0.018 -0.010 3.524) 3.524 2.853 ( -1.838 -1.061 1.048) 2.367 3.332 ( 1.061 0.613 -1.247) 1.748 3.980 ( -1.951 -1.126 1.628) 2.779 6.355 ( -5.474 -3.160 -3.915) 7.435 6.989 ( 4.997 2.885 0.055) 5.770 7.329 ( -2.030 -1.172 -2.021) 3.096 7.715 ( -0.667 -0.385 3.957) 4.031 8.258 ( -2.486 -1.436 1.033) 3.051 8.553 ( -0.504 -0.291 -3.089) 3.143 ======================= Grid point 370 (65/126) ======================= q-point: (-0.38 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( -4.552 -2.628 0.398) 5.271 1.814 ( -7.964 -4.598 -4.252) 10.131 2.221 ( -3.063 -1.769 -5.192) 6.283 2.436 ( -5.127 -2.960 -4.461) 7.412 2.612 ( -0.022 -0.013 3.128) 3.128 2.683 ( 1.536 0.887 4.623) 4.951 2.859 ( 2.272 1.312 -0.648) 2.702 3.321 ( -2.634 -1.521 0.472) 3.078 3.854 ( -8.188 -4.728 1.023) 9.510 6.214 ( -5.977 -3.451 -0.634) 6.931 7.111 ( 4.850 2.800 -2.548) 6.153 7.258 ( -3.886 -2.243 -1.253) 4.658 7.661 ( -3.788 -2.187 2.830) 5.210 8.172 ( -4.674 -2.699 0.941) 5.479 8.500 ( -3.937 -2.273 -2.448) 5.163 ======================= Grid point 371 (66/126) ======================= q-point: (-0.31 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( -7.830 -4.520 4.186) 9.963 1.611 ( -9.120 -5.265 0.269) 10.534 2.143 ( -3.242 -1.872 -9.021) 9.767 2.287 ( -6.877 -3.971 -6.725) 10.406 2.617 ( 0.158 0.091 3.363) 3.368 2.719 ( 0.766 0.442 4.538) 4.623 2.925 ( 2.123 1.226 -0.687) 2.546 3.186 ( -8.666 -5.003 3.985) 10.771 3.644 ( -8.425 -4.864 -1.482) 9.841 6.093 ( -4.011 -2.316 3.974) 6.103 7.153 ( -4.899 -2.828 -0.246) 5.662 7.202 ( 2.768 1.598 -5.318) 6.205 7.546 ( -5.768 -3.330 1.443) 6.815 8.048 ( -5.638 -3.255 1.554) 6.694 8.375 ( -6.489 -3.747 -1.731) 7.691 ======================= Grid point 372 (67/126) ======================= q-point: (-0.23 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( -11.241 -6.490 8.106) 15.304 1.397 ( -8.921 -5.150 7.529) 12.759 2.070 ( -3.288 -1.898 -12.265) 12.839 2.132 ( -6.116 -3.531 -7.823) 10.539 2.617 ( -0.103 -0.059 3.013) 3.015 2.622 ( -12.684 -7.323 7.036) 16.249 2.861 ( -5.398 -3.117 6.390) 8.927 3.056 ( -1.139 -0.658 0.040) 1.316 3.510 ( -2.485 -1.435 -5.824) 6.492 6.044 ( 0.308 0.178 10.800) 10.806 7.036 ( -4.963 -2.865 1.175) 5.850 7.235 ( -0.105 -0.061 -7.982) 7.983 7.404 ( -6.120 -3.534 -0.049) 7.067 7.921 ( -4.839 -2.794 3.138) 6.409 8.207 ( -7.620 -4.399 -1.652) 8.952 ======================= Grid point 373 (68/126) ======================= q-point: (-0.15 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( -11.481 -6.629 12.183) 18.005 1.200 ( -7.917 -4.571 14.916) 17.495 1.965 ( -6.330 -3.655 -11.176) 13.354 2.001 ( -5.092 -2.940 -8.243) 10.125 2.194 ( -19.793 -11.428 15.515) 27.624 2.614 ( -0.138 -0.080 2.855) 2.860 2.767 ( -3.856 -2.226 4.828) 6.568 3.028 ( -1.150 -0.664 -2.386) 2.730 3.521 ( 2.724 1.573 -8.837) 9.380 6.132 ( 7.860 4.538 19.180) 21.219 6.929 ( -4.008 -2.314 2.865) 5.443 7.198 ( -2.836 -1.637 -8.386) 9.003 7.271 ( -4.992 -2.882 -1.431) 5.939 7.838 ( -2.072 -1.196 3.758) 4.455 8.020 ( -8.553 -4.938 -2.609) 10.215 ======================= Grid point 374 (69/126) ======================= q-point: (-0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( -6.086 -3.514 16.880) 18.284 1.006 ( -9.158 -5.287 17.487) 20.436 1.716 ( -12.134 -7.005 23.810) 27.626 1.884 ( -6.228 -3.596 -5.119) 8.828 1.895 ( -3.832 -2.213 -8.716) 9.775 2.611 ( -0.060 -0.035 2.885) 2.886 2.667 ( -4.209 -2.430 3.102) 5.765 3.038 ( 2.151 1.242 -2.963) 3.866 3.598 ( 3.122 1.803 -11.835) 12.372 6.449 ( 19.624 11.330 21.842) 31.472 6.857 ( -1.917 -1.107 4.308) 4.844 7.129 ( -2.229 -1.287 -5.775) 6.323 7.176 ( -3.072 -1.773 -2.440) 4.305 7.752 ( -11.974 -6.913 -2.026) 13.974 7.841 ( -1.447 -0.835 1.606) 2.318 ======================= Grid point 376 (70/126) ======================= q-point: ( 0.08 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 11.248 10.194 11.294) 18.921 1.172 ( 7.612 8.693 15.440) 19.285 1.883 ( 1.362 6.681 -7.936) 10.463 2.001 ( 5.968 7.347 -5.980) 11.197 2.057 ( 8.202 17.026 15.106) 24.194 2.622 ( 0.692 0.820 2.767) 2.968 2.717 ( 0.341 3.799 3.944) 5.487 3.020 ( 0.059 0.378 -2.577) 2.605 3.529 ( -3.080 -3.584 -9.354) 10.480 6.189 ( -5.628 -9.807 20.803) 23.677 6.950 ( 5.810 3.241 4.025) 7.776 7.163 ( 0.669 2.795 -5.567) 6.264 7.246 ( 2.401 4.236 -5.164) 7.097 7.819 ( 0.287 1.808 3.916) 4.323 7.949 ( 3.814 8.832 -2.926) 10.056 ======================= Grid point 377 (71/126) ======================= q-point: ( 0.15 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( 11.049 9.635 5.146) 15.537 1.448 ( 12.516 8.636 11.698) 19.185 1.970 ( 1.794 6.112 -10.956) 12.673 2.112 ( 2.824 2.079 -10.334) 10.913 2.493 ( 15.967 16.034 13.232) 26.213 2.658 ( 1.914 5.133 3.766) 6.648 2.769 ( 2.352 2.248 3.924) 5.097 3.034 ( 0.123 0.241 -1.500) 1.524 3.438 ( -3.537 -1.798 -6.878) 7.940 6.088 ( 0.212 -1.741 13.808) 13.919 7.102 ( 5.987 5.219 2.664) 8.377 7.203 ( 1.494 -0.012 -6.305) 6.480 7.314 ( 0.229 4.975 -5.132) 7.151 7.879 ( 3.767 3.779 5.277) 7.504 8.098 ( 4.580 6.092 -2.330) 7.970 ======================= Grid point 378 (72/126) ======================= q-point: ( 0.23 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( 11.560 8.102 1.072) 14.157 1.723 ( 8.366 7.008 7.657) 13.332 2.072 ( 3.165 5.309 -9.749) 11.543 2.161 ( 0.592 2.906 -9.450) 9.905 2.650 ( 1.329 1.259 2.918) 3.445 2.811 ( 2.032 0.259 3.001) 3.633 3.000 ( 0.795 -1.459 -1.127) 2.008 3.056 ( 15.968 14.600 8.677) 23.312 3.381 ( -2.413 0.527 -4.262) 4.926 6.136 ( 4.622 1.696 6.699) 8.314 7.165 ( -2.629 -3.470 -6.526) 7.845 7.255 ( 3.110 6.223 -0.819) 7.005 7.400 ( 3.292 6.893 0.966) 7.699 8.017 ( 6.397 4.326 3.530) 8.491 8.237 ( 5.231 4.322 -2.053) 7.089 ======================= Grid point 379 (73/126) ======================= q-point: ( 0.31 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( 1.996 3.425 0.466) 3.991 1.912 ( 8.531 6.272 -1.396) 10.680 2.160 ( 2.011 1.798 -5.903) 6.490 2.242 ( 3.119 7.883 -4.541) 9.617 2.679 ( 0.865 0.579 1.769) 2.053 2.809 ( -2.078 -0.614 3.526) 4.139 2.952 ( -0.348 -2.963 -3.149) 4.338 3.347 ( -2.339 0.580 -2.281) 3.318 3.496 ( 16.466 9.766 6.015) 20.067 6.264 ( 6.687 2.660 1.003) 7.267 7.047 ( -4.959 -5.161 -3.397) 7.923 7.351 ( -0.016 7.326 -2.744) 7.823 7.547 ( 4.891 6.332 3.932) 8.915 8.164 ( 5.548 2.960 2.106) 6.632 8.368 ( 5.345 2.883 -2.568) 6.593 ======================= Grid point 380 (74/126) ======================= q-point: ( 0.38 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( -1.714 2.557 -2.279) 3.830 2.047 ( 1.159 3.152 -5.654) 6.576 2.222 ( 2.480 2.935 -2.434) 4.548 2.379 ( 3.618 5.931 0.157) 6.949 2.680 ( -0.506 -1.531 1.346) 2.101 2.752 ( -3.198 0.433 1.454) 3.539 2.926 ( -0.562 -2.149 -0.437) 2.263 3.315 ( -1.478 0.619 -2.013) 2.573 3.809 ( 11.065 3.472 3.389) 12.082 6.394 ( 4.501 1.394 -3.387) 5.803 6.919 ( -2.693 -4.473 0.242) 5.227 7.404 ( -2.075 6.566 -2.688) 7.392 7.677 ( 2.814 5.219 4.375) 7.369 8.257 ( 2.653 0.739 1.786) 3.282 8.477 ( 4.280 1.475 -3.303) 5.604 ======================= Grid point 381 (75/126) ======================= q-point: ( 0.46 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( -3.932 2.972 -2.195) 5.395 2.039 ( -4.020 0.806 -6.234) 7.461 2.273 ( 0.139 1.485 -2.183) 2.644 2.478 ( 1.946 3.544 0.835) 4.128 2.646 ( -0.625 -1.615 2.269) 2.854 2.710 ( -3.138 1.373 -0.088) 3.427 2.874 ( -2.330 -2.219 1.752) 3.664 3.321 ( 0.858 1.164 -2.054) 2.512 3.948 ( 3.755 -1.931 1.860) 4.614 6.404 ( -3.023 -2.161 -4.454) 5.801 6.907 ( 4.765 -1.231 1.154) 5.055 7.409 ( -4.286 5.320 -2.076) 7.140 7.742 ( -0.554 3.404 3.949) 5.243 8.272 ( -0.569 -1.249 1.597) 2.106 8.537 ( 1.713 -0.396 -3.429) 3.853 ======================= Grid point 383 (76/126) ======================= q-point: (-0.46 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.812 ( -5.921 3.246 -0.394) 6.764 1.929 ( -8.065 -1.047 -5.316) 9.717 2.253 ( -2.561 -1.042 -3.589) 4.530 2.497 ( -2.941 0.164 -2.174) 3.661 2.636 ( -0.341 1.225 3.018) 3.275 2.679 ( -1.221 1.286 2.332) 2.929 2.836 ( 0.574 -0.498 0.434) 0.875 3.341 ( -0.392 0.295 -0.817) 0.953 3.906 ( -3.617 -5.877 1.244) 7.012 6.286 ( -5.998 -3.205 -1.971) 7.081 7.018 ( 7.147 0.017 -1.120) 7.234 7.362 ( -6.379 4.113 -1.300) 7.701 7.726 ( -3.957 1.209 2.965) 5.091 8.217 ( -3.319 -2.443 1.319) 4.327 8.524 ( -1.599 -2.489 -2.923) 4.159 ======================= Grid point 384 (77/126) ======================= q-point: (-0.38 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( -8.937 2.760 2.311) 9.634 1.750 ( -10.322 -1.469 -2.277) 10.672 2.178 ( -3.380 -2.251 -6.671) 7.810 2.387 ( -7.416 -1.942 -5.447) 9.404 2.645 ( -1.636 2.924 3.192) 4.627 2.697 ( 1.920 0.398 4.314) 4.738 2.885 ( 3.682 1.217 -0.934) 3.989 3.283 ( -5.968 -1.930 1.574) 6.466 3.727 ( -7.839 -7.403 0.239) 10.785 6.155 ( -5.452 -2.100 1.461) 6.023 7.131 ( 5.403 -0.403 -3.651) 6.533 7.274 ( -7.547 3.225 -0.415) 8.218 7.634 ( -6.437 -0.802 1.612) 6.684 8.114 ( -5.181 -2.764 1.367) 6.029 8.434 ( -4.641 -3.984 -2.094) 6.465 ======================= Grid point 385 (78/126) ======================= q-point: (-0.31 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.537 ( -12.184 -0.312 1.134) 12.241 1.555 ( -12.163 1.367 7.836) 14.533 2.105 ( -2.717 -1.550 -10.609) 11.060 2.226 ( -7.799 -2.275 -7.404) 10.992 2.636 ( -1.816 1.097 3.574) 4.156 2.719 ( -1.378 0.308 4.161) 4.394 2.934 ( -2.582 -0.190 1.195) 2.852 3.096 ( -8.199 -3.642 4.219) 9.914 3.540 ( -4.750 -5.105 -3.468) 7.788 6.066 ( -2.894 -0.226 6.581) 7.193 7.145 ( -6.429 1.739 -0.413) 6.673 7.216 ( 1.079 -0.156 -5.239) 5.352 7.495 ( -7.310 -2.045 0.027) 7.591 7.989 ( -5.773 -2.272 2.418) 6.659 8.290 ( -6.649 -4.208 -1.527) 8.016 ======================= Grid point 386 (79/126) ======================= q-point: (-0.23 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( -15.264 1.486 6.682) 16.729 1.352 ( -11.727 1.386 12.242) 17.009 2.023 ( -5.292 -2.977 -11.846) 13.312 2.092 ( -5.277 -0.087 -8.895) 10.343 2.484 ( -19.565 -4.260 10.931) 22.813 2.644 ( -3.183 1.855 3.086) 4.806 2.798 ( -3.634 -3.141 5.792) 7.524 3.041 ( -0.707 -0.681 -1.353) 1.671 3.478 ( 1.552 -1.729 -7.016) 7.391 6.063 ( 2.361 1.345 13.762) 14.028 7.037 ( -7.426 2.605 2.199) 8.171 7.215 ( -0.870 -1.540 -7.842) 8.039 7.352 ( -6.275 -1.791 -2.160) 6.874 7.879 ( -4.310 -1.212 4.128) 6.089 8.124 ( -7.799 -3.245 -1.933) 8.666 ======================= Grid point 391 (80/126) ======================= q-point: ( 0.15 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( 9.024 9.678 1.791) 13.354 1.634 ( 10.929 9.166 8.608) 16.660 2.083 ( 1.076 3.513 -10.992) 11.590 2.187 ( 1.942 6.579 -8.214) 10.702 2.642 ( 1.683 2.756 4.415) 5.470 2.759 ( 3.515 -0.003 3.134) 4.709 2.938 ( 6.653 8.621 4.028) 11.610 3.042 ( 1.043 5.196 2.509) 5.863 3.446 ( -2.847 3.057 -4.505) 6.144 6.083 ( 2.900 1.301 7.748) 8.375 7.178 ( -1.299 -2.056 -6.201) 6.661 7.226 ( 6.237 6.423 1.239) 9.038 7.447 ( 1.150 7.694 -1.756) 7.975 7.971 ( 3.819 5.074 3.423) 7.214 8.226 ( 1.943 6.456 -1.603) 6.930 ======================= Grid point 392 (81/126) ======================= q-point: ( 0.23 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.815 ( 8.923 7.468 -2.791) 11.966 1.861 ( 5.700 6.892 5.447) 10.472 2.142 ( 2.340 2.574 -7.066) 7.876 2.293 ( 1.406 8.454 -5.991) 10.456 2.676 ( 0.323 1.020 3.052) 3.235 2.806 ( 2.441 -0.230 3.149) 3.991 2.926 ( -1.540 -4.736 -2.498) 5.572 3.315 ( 10.557 7.668 3.120) 13.416 3.443 ( -1.508 6.974 -0.357) 7.145 6.180 ( 5.448 2.711 2.937) 6.756 7.079 ( -4.699 -4.940 -4.093) 7.952 7.412 ( 4.440 8.533 0.258) 9.623 7.552 ( 2.122 7.859 0.194) 8.143 8.100 ( 5.156 3.777 2.518) 6.869 8.324 ( 3.053 4.252 -2.087) 5.636 ======================= Grid point 393 (82/126) ======================= q-point: ( 0.31 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.941 ( 0.499 4.566 -2.103) 5.052 2.044 ( 4.978 6.492 -1.675) 8.351 2.214 ( 2.435 3.627 -3.305) 5.478 2.398 ( 1.583 6.392 -1.416) 6.736 2.678 ( -0.467 -0.617 1.895) 2.046 2.805 ( -2.511 -0.209 1.215) 2.798 2.890 ( 1.970 -2.345 -0.983) 3.217 3.369 ( -2.829 1.586 -2.215) 3.928 3.646 ( 10.640 4.709 3.345) 12.107 6.315 ( 6.179 2.550 -0.561) 6.708 6.931 ( -4.934 -6.251 -1.110) 8.041 7.530 ( -1.558 9.816 -1.757) 10.093 7.683 ( 3.716 6.702 2.768) 8.148 8.208 ( 3.751 1.199 2.591) 4.714 8.419 ( 3.832 2.243 -3.217) 5.483 ======================= Grid point 394 (83/126) ======================= q-point: ( 0.38 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( -2.580 5.357 -1.463) 6.123 2.118 ( -1.955 3.689 -4.761) 6.332 2.292 ( 0.890 3.828 -1.490) 4.203 2.476 ( 2.238 2.635 0.292) 3.469 2.648 ( -1.338 -0.985 2.359) 2.886 2.767 ( -1.715 0.207 -0.990) 1.991 2.888 ( -1.117 -0.813 2.127) 2.536 3.343 ( -1.712 2.256 -2.708) 3.919 3.822 ( 7.484 -2.091 1.753) 7.966 6.412 ( 1.386 0.676 -2.908) 3.292 6.821 ( 0.682 -5.127 1.249) 5.320 7.568 ( -4.812 9.109 -1.707) 10.442 7.790 ( 0.822 5.525 3.106) 6.391 8.251 ( 1.342 -1.331 2.795) 3.375 8.493 ( 2.797 0.232 -3.865) 4.776 ======================= Grid point 395 (84/126) ======================= q-point: (-0.54 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.960 ( -5.057 5.736 -0.117) 7.648 2.066 ( -6.836 1.803 -4.949) 8.630 2.299 ( -2.784 0.945 -1.988) 3.549 2.523 ( 0.750 0.099 -0.968) 1.228 2.638 ( 0.281 1.191 3.475) 3.684 2.737 ( -1.882 0.675 -1.057) 2.262 2.845 ( -2.531 0.016 2.397) 3.486 3.354 ( -0.227 2.185 -2.186) 3.099 3.860 ( 1.655 -6.302 0.991) 6.590 6.360 ( -5.252 -1.776 -2.031) 5.905 6.871 ( 7.836 -2.257 0.370) 8.163 7.548 ( -7.247 7.812 -1.000) 10.702 7.814 ( -3.193 3.114 2.349) 5.041 8.233 ( -1.105 -2.328 2.594) 3.657 8.512 ( 0.140 -1.938 -3.630) 4.117 ======================= Grid point 396 (85/126) ======================= q-point: (-0.46 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.905 ( -7.569 4.574 0.776) 8.878 1.932 ( -9.767 1.829 -2.981) 10.374 2.227 ( -4.489 -1.330 -4.092) 6.218 2.482 ( -4.586 -1.532 -2.562) 5.471 2.669 ( 1.463 1.215 3.086) 3.625 2.727 ( -2.529 3.755 0.912) 4.618 2.833 ( 2.127 0.060 0.472) 2.180 3.352 ( -2.536 1.151 -0.646) 2.859 3.759 ( -4.483 -8.079 0.815) 9.275 6.239 ( -6.025 -1.119 0.057) 6.128 7.000 ( 8.158 -1.550 -1.723) 8.481 7.474 ( -9.120 6.249 -0.076) 11.056 7.745 ( -6.227 0.029 1.031) 6.312 8.170 ( -3.622 -1.726 2.179) 4.566 8.460 ( -2.763 -3.396 -2.789) 5.191 ======================= Grid point 397 (86/126) ======================= q-point: (-0.38 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( -11.637 1.843 -2.546) 12.054 1.800 ( -10.531 4.351 5.763) 12.769 2.142 ( -3.315 -0.990 -7.744) 8.481 2.347 ( -7.983 -2.193 -5.783) 10.099 2.684 ( -1.347 -0.143 3.751) 3.988 2.734 ( -0.356 3.996 2.815) 4.901 2.908 ( 4.540 0.957 -1.223) 4.799 3.260 ( -9.787 0.204 2.562) 10.119 3.572 ( -6.142 -7.427 -0.725) 9.665 6.138 ( -4.963 0.628 3.036) 5.851 7.111 ( 5.963 -1.399 -4.150) 7.399 7.359 ( -9.866 4.403 0.860) 10.838 7.608 ( -7.649 -2.217 -0.367) 7.972 8.076 ( -5.602 -0.462 2.187) 6.032 8.355 ( -5.067 -3.249 -1.852) 6.298 ======================= Grid point 405 (87/126) ======================= q-point: ( 0.23 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( 4.705 6.101 -3.344) 8.399 2.005 ( 7.223 6.531 2.261) 9.997 2.210 ( 2.376 4.425 -4.155) 6.519 2.442 ( 0.439 5.241 -2.055) 5.646 2.680 ( -0.196 -0.412 2.111) 2.159 2.815 ( 3.737 -2.144 -0.739) 4.371 2.831 ( -1.076 -0.934 1.311) 1.936 3.390 ( 3.117 1.760 -0.993) 3.715 3.614 ( -0.960 7.508 1.371) 7.692 6.249 ( 4.714 4.066 0.781) 6.274 6.963 ( -5.876 -6.465 -1.732) 8.906 7.579 ( 7.491 7.445 1.013) 10.610 7.710 ( 0.848 7.430 -0.528) 7.496 8.164 ( 2.777 2.360 2.848) 4.625 8.407 ( 0.750 3.803 -2.849) 4.810 ======================= Grid point 406 (88/126) ======================= q-point: ( 0.31 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.049 ( 0.492 5.771 -0.894) 5.861 2.161 ( 2.790 4.937 -2.789) 6.320 2.311 ( 2.780 5.826 -1.324) 6.590 2.462 ( -0.287 -0.476 0.398) 0.683 2.669 ( -1.285 -0.038 1.898) 2.292 2.763 ( -0.145 -3.542 -1.320) 3.783 2.899 ( 1.381 2.547 1.714) 3.366 3.415 ( -1.951 3.096 -2.423) 4.389 3.685 ( 4.421 -0.748 1.021) 4.599 6.376 ( 4.651 3.737 -0.537) 5.991 6.793 ( -4.600 -7.282 0.267) 8.618 7.731 ( -1.313 9.507 -0.468) 9.609 7.806 ( 3.451 5.078 1.209) 6.258 8.208 ( 1.528 -1.240 3.705) 4.195 8.459 ( 1.768 1.672 -3.864) 4.566 ======================= Grid point 407 (89/126) ======================= q-point: ( 0.38 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.087 ( -2.597 5.141 0.266) 5.766 2.195 ( -4.146 4.048 -3.591) 6.817 2.366 ( -2.352 2.884 -0.700) 3.787 2.472 ( 3.239 -2.187 -1.037) 4.043 2.651 ( -0.236 0.954 3.061) 3.214 2.734 ( 0.280 -2.974 0.014) 2.988 2.914 ( -2.431 2.581 1.315) 3.781 3.411 ( -2.645 4.522 -2.688) 5.888 3.735 ( 4.777 -6.053 0.240) 7.715 6.434 ( -3.018 1.759 -1.049) 3.648 6.716 ( 4.851 -4.997 1.112) 7.052 7.752 ( -5.892 8.387 -0.559) 10.265 7.884 ( -0.611 3.241 1.370) 3.571 8.205 ( 1.089 -2.916 3.968) 5.043 8.490 ( 0.693 -0.413 -4.085) 4.164 ======================= Grid point 409 (90/126) ======================= q-point: (-0.54 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.056 ( -5.517 2.273 0.328) 5.976 2.116 ( -7.754 3.390 -3.106) 9.015 2.311 ( -5.561 0.344 -1.631) 5.806 2.491 ( 1.246 -2.356 -0.083) 2.667 2.674 ( -0.032 1.265 1.827) 2.222 2.735 ( 2.791 0.148 -0.908) 2.939 2.876 ( -4.176 2.104 1.776) 5.002 3.410 ( -2.110 2.931 -1.973) 4.115 3.719 ( 0.417 -6.382 0.348) 6.405 6.345 ( -6.405 0.510 -0.198) 6.428 6.823 ( 9.359 -2.230 -0.074) 9.621 7.700 ( -8.598 6.358 0.393) 10.701 7.841 ( -5.043 -1.151 0.222) 5.177 8.194 ( -0.343 -0.904 3.660) 3.785 8.471 ( -1.605 -1.669 -3.698) 4.363 ======================= Grid point 420 (91/126) ======================= q-point: ( 0.31 0.31 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.140 ( 1.179 2.347 0.664) 2.710 2.263 ( 3.666 5.330 -2.713) 7.015 2.398 ( 0.176 -3.024 -0.839) 3.143 2.428 ( -0.829 2.605 -0.797) 2.847 2.670 ( -1.062 -0.056 2.452) 2.673 2.692 ( -0.094 -2.563 1.095) 2.788 2.949 ( 1.215 1.694 0.434) 2.129 3.493 ( 2.718 4.126 -2.064) 5.354 3.630 ( -2.927 -3.894 -0.693) 4.920 6.472 ( 4.047 5.482 0.156) 6.816 6.644 ( -4.894 -6.964 0.662) 8.537 7.878 ( 5.315 2.642 0.453) 5.953 7.891 ( -1.341 4.454 -0.170) 4.654 8.166 ( -0.992 -2.113 4.625) 5.181 8.483 ( 0.224 0.600 -4.024) 4.075 ======================= Grid point 543 (92/126) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( 0.000 0.000 10.335) 10.335 1.112 ( 0.000 0.000 10.335) 10.335 1.657 ( 0.000 0.000 -7.155) 7.155 1.657 ( 0.000 0.000 -7.155) 7.155 2.162 ( 0.000 0.000 22.169) 22.169 2.650 ( 0.000 0.000 1.115) 1.115 2.650 ( -0.000 0.000 1.115) 1.115 2.942 ( -0.000 0.000 -9.805) 9.805 3.425 ( 0.000 0.000 -6.185) 6.185 6.947 ( 0.000 0.000 5.052) 5.052 6.947 ( -0.000 0.000 5.052) 5.052 7.057 ( 0.000 0.000 -4.134) 4.134 7.057 ( 0.000 0.000 -4.134) 4.134 7.565 ( 0.000 0.000 3.729) 3.729 7.855 ( -0.000 0.000 0.149) 0.149 ======================= Grid point 544 (93/126) ======================= q-point: ( 0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( 7.317 4.224 12.693) 15.248 1.232 ( 7.910 4.567 6.038) 10.949 1.661 ( 1.601 0.924 -4.937) 5.271 1.735 ( 4.922 2.842 -9.330) 10.925 2.238 ( 6.997 4.040 18.808) 20.470 2.650 ( 0.010 0.006 1.095) 1.095 2.703 ( 3.662 2.115 2.032) 4.692 2.927 ( -0.280 -0.162 -7.928) 7.934 3.400 ( -2.039 -1.177 -6.075) 6.516 6.733 ( -14.191 -8.193 10.934) 19.699 6.992 ( 2.362 1.364 2.678) 3.822 7.053 ( 1.081 0.624 -6.850) 6.963 7.069 ( 2.373 1.370 -1.857) 3.310 7.729 ( 9.628 5.558 0.724) 11.141 7.865 ( 0.985 0.569 0.671) 1.321 ======================= Grid point 545 (94/126) ======================= q-point: ( 0.15 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( 8.119 4.688 10.808) 14.308 1.466 ( 11.651 6.727 2.217) 13.635 1.719 ( 2.918 1.684 -2.917) 4.456 1.850 ( 4.176 2.411 -11.276) 12.264 2.505 ( 15.284 8.824 11.391) 21.005 2.653 ( 0.265 0.153 0.981) 1.028 2.790 ( 3.924 2.266 4.640) 6.485 2.964 ( 2.893 1.670 -4.411) 5.533 3.338 ( -2.879 -1.662 -5.348) 6.297 6.432 ( -10.293 -5.943 9.355) 15.125 7.048 ( 2.573 1.486 -1.445) 3.304 7.085 ( 1.208 0.698 -6.858) 6.998 7.172 ( 6.038 3.486 2.135) 7.291 7.904 ( 3.072 1.773 2.308) 4.232 7.946 ( 8.138 4.698 -0.745) 9.426 ======================= Grid point 546 (95/126) ======================= q-point: ( 0.23 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( 8.107 4.681 4.520) 10.396 1.752 ( 10.572 6.104 -7.777) 14.474 1.788 ( 4.433 2.559 6.056) 7.930 1.928 ( 2.929 1.691 -9.821) 10.387 2.664 ( 0.654 0.378 0.679) 1.015 2.804 ( 5.173 2.987 -0.742) 6.019 2.976 ( 9.485 5.476 5.707) 12.350 3.021 ( 6.744 3.894 3.248) 8.437 3.293 ( -0.215 -0.124 -3.168) 3.178 6.267 ( -3.904 -2.254 3.936) 5.984 7.097 ( -0.299 -0.173 -4.260) 4.274 7.117 ( 3.317 1.915 -2.433) 4.538 7.334 ( 7.549 4.359 3.102) 9.253 7.994 ( 4.743 2.739 0.729) 5.526 8.130 ( 7.326 4.230 0.716) 8.490 ======================= Grid point 547 (96/126) ======================= q-point: ( 0.31 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( 6.721 3.881 -3.311) 8.438 1.813 ( 0.683 0.394 -4.837) 4.901 2.010 ( 4.435 2.561 -4.398) 6.751 2.049 ( 11.426 6.597 2.971) 13.524 2.681 ( 0.677 0.391 0.054) 0.784 2.857 ( 0.747 0.431 -0.276) 0.905 2.935 ( -4.198 -2.424 -2.640) 5.520 3.297 ( 2.069 1.194 -2.222) 3.263 3.436 ( 16.321 9.423 8.379) 20.625 6.237 ( 1.003 0.579 -0.833) 1.427 7.067 ( -2.244 -1.296 -0.753) 2.698 7.199 ( 3.484 2.012 -2.352) 4.661 7.512 ( 7.315 4.223 3.132) 9.009 8.118 ( 5.526 3.190 -0.630) 6.412 8.286 ( 5.914 3.414 1.151) 6.925 ======================= Grid point 548 (97/126) ======================= q-point: ( 0.38 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( -0.543 -0.313 -3.674) 3.727 1.869 ( 3.516 2.030 -6.361) 7.546 2.130 ( 5.042 2.911 -0.684) 5.862 2.285 ( 8.506 4.911 2.475) 10.129 2.689 ( -0.109 -0.063 -0.764) 0.774 2.811 ( -4.363 -2.519 0.763) 5.096 2.890 ( 0.854 0.493 -3.946) 4.067 3.309 ( -0.555 -0.321 0.646) 0.910 3.778 ( 11.829 6.829 4.299) 14.319 6.290 ( 2.883 1.665 -3.644) 4.936 7.001 ( -3.017 -1.742 1.798) 3.920 7.272 ( 2.624 1.515 -1.842) 3.546 7.664 ( 5.422 3.131 2.761) 6.843 8.237 ( 4.260 2.460 -0.802) 4.985 8.403 ( 4.058 2.343 0.486) 4.711 ======================= Grid point 549 (98/126) ======================= q-point: ( 0.46 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.794 ( -0.931 -0.538 -2.198) 2.446 1.918 ( 0.574 0.331 -4.437) 4.486 2.215 ( 1.970 1.137 -0.684) 2.375 2.440 ( 4.471 2.581 1.782) 5.462 2.672 ( -1.230 -0.710 -1.043) 1.762 2.727 ( -2.317 -1.338 0.627) 2.748 2.912 ( 0.215 0.124 -1.090) 1.118 3.291 ( -0.292 -0.169 0.437) 0.552 3.973 ( 4.618 2.666 1.639) 5.578 6.340 ( 0.693 0.400 -3.453) 3.544 6.951 ( -0.703 -0.406 1.657) 1.845 7.314 ( 0.795 0.459 -1.131) 1.456 7.756 ( 2.236 1.291 2.076) 3.313 8.302 ( 1.104 0.638 0.451) 1.353 8.475 ( 1.996 1.152 -1.251) 2.622 ======================= Grid point 550 (99/126) ======================= q-point: (-0.46 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( -0.940 -0.543 -0.035) 1.086 1.889 ( -3.091 -1.784 -1.575) 3.901 2.222 ( -1.420 -0.820 -1.406) 2.160 2.472 ( -2.243 -1.295 -1.381) 2.935 2.651 ( -0.009 -0.005 0.988) 0.989 2.716 ( 1.377 0.795 1.757) 2.370 2.882 ( -2.262 -1.306 1.791) 3.167 3.310 ( 1.390 0.803 -1.170) 1.986 3.992 ( -2.972 -1.716 -0.280) 3.443 6.310 ( -2.928 -1.691 -0.473) 3.414 6.978 ( 2.743 1.584 -1.117) 3.358 7.307 ( -1.423 -0.822 -0.362) 1.683 7.765 ( -1.477 -0.853 1.153) 2.059 8.287 ( -2.337 -1.349 1.696) 3.187 8.493 ( -0.590 -0.340 -2.695) 2.780 ======================= Grid point 551 (100/126) ======================= q-point: (-0.38 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( -1.615 -0.933 2.964) 3.502 1.786 ( -5.252 -3.032 1.641) 6.283 2.147 ( -4.880 -2.818 -2.416) 6.132 2.351 ( -7.330 -4.232 -4.156) 9.429 2.662 ( 0.444 0.256 2.044) 2.107 2.772 ( 2.513 1.451 4.339) 5.220 2.853 ( 0.802 0.463 0.086) 0.930 3.323 ( -0.864 -0.499 -0.430) 1.086 3.842 ( -9.537 -5.506 -2.163) 11.223 6.229 ( -3.338 -1.927 2.232) 4.455 7.053 ( 3.100 1.790 -3.235) 4.825 7.251 ( -3.216 -1.857 0.411) 3.736 7.690 ( -4.761 -2.749 0.115) 5.499 8.202 ( -4.589 -2.649 2.125) 5.709 8.444 ( -3.540 -2.044 -3.064) 5.109 ======================= Grid point 552 (101/126) ======================= q-point: (-0.31 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( -4.880 -2.817 4.678) 7.323 1.682 ( -4.206 -2.428 7.178) 8.666 2.011 ( -6.195 -3.577 -4.121) 8.255 2.156 ( -8.741 -5.046 -6.744) 12.139 2.665 ( -0.155 -0.089 1.686) 1.696 2.804 ( 0.194 0.112 4.218) 4.224 2.918 ( 3.466 2.001 -0.129) 4.004 3.251 ( -5.504 -3.178 2.778) 6.936 3.574 ( -12.131 -7.004 -5.670) 15.112 6.179 ( -0.448 -0.258 4.519) 4.549 7.106 ( 1.198 0.692 -4.216) 4.438 7.164 ( -4.025 -2.324 1.250) 4.813 7.552 ( -6.799 -3.925 -0.916) 7.904 8.085 ( -5.173 -2.987 2.171) 6.356 8.330 ( -6.053 -3.494 -2.765) 7.516 ======================= Grid point 553 (102/126) ======================= q-point: (-0.23 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.533 ( -8.420 -4.861 11.310) 14.914 1.562 ( -3.898 -2.251 7.402) 8.663 1.873 ( -5.429 -3.134 -6.298) 8.886 1.968 ( -6.941 -4.007 -9.248) 12.238 2.658 ( -0.332 -0.192 1.252) 1.310 2.744 ( -6.922 -3.996 5.204) 9.538 2.957 ( -1.559 -0.900 3.314) 3.772 3.070 ( -7.965 -4.599 1.156) 9.270 3.362 ( -4.370 -2.523 -8.548) 9.926 6.229 ( 5.100 2.944 7.204) 9.305 7.070 ( -3.790 -2.188 2.281) 4.935 7.106 ( -1.150 -0.664 -4.648) 4.834 7.385 ( -7.167 -4.138 -1.915) 8.494 7.972 ( -4.190 -2.419 2.231) 5.328 8.167 ( -7.695 -4.443 -2.421) 9.209 ======================= Grid point 554 (103/126) ======================= q-point: (-0.15 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( -9.171 -5.295 12.826) 16.633 1.457 ( -5.845 -3.375 8.421) 10.792 1.757 ( -4.453 -2.571 -6.806) 8.530 1.828 ( -5.234 -3.022 -9.412) 11.186 2.478 ( -13.080 -7.552 11.573) 19.028 2.652 ( -0.164 -0.095 1.066) 1.082 2.848 ( -5.868 -3.388 3.433) 7.595 2.955 ( -2.973 -1.717 -5.734) 6.683 3.350 ( 1.884 1.088 -6.675) 7.020 6.428 ( 11.837 6.834 9.844) 16.843 6.992 ( -2.750 -1.588 3.536) 4.753 7.061 ( -2.334 -1.348 -4.591) 5.323 7.228 ( -5.941 -3.430 -2.940) 7.463 7.893 ( -2.705 -1.562 2.060) 3.741 7.974 ( -8.622 -4.978 -2.263) 10.210 ======================= Grid point 555 (104/126) ======================= q-point: (-0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( -4.735 -2.734 12.744) 13.868 1.270 ( -9.339 -5.392 7.494) 13.132 1.673 ( -2.432 -1.404 -5.642) 6.302 1.720 ( -3.872 -2.235 -8.652) 9.739 2.236 ( -6.682 -3.858 18.466) 20.014 2.650 ( -0.010 -0.006 1.074) 1.074 2.714 ( -4.956 -2.862 1.701) 5.971 2.927 ( 0.454 0.262 -8.154) 8.171 3.401 ( 1.883 1.087 -6.222) 6.590 6.759 ( 14.939 8.625 10.032) 19.955 6.946 ( -1.053 -0.608 4.692) 4.847 7.016 ( -0.981 -0.566 -4.867) 4.997 7.114 ( -3.697 -2.134 -3.852) 5.750 7.738 ( -10.190 -5.883 -0.125) 11.767 7.865 ( -1.012 -0.584 0.658) 1.340 ======================= Grid point 557 (105/126) ======================= q-point: ( 0.08 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 7.689 7.486 12.106) 16.178 1.408 ( 4.363 9.260 5.815) 11.773 1.713 ( 0.905 4.048 -4.703) 6.270 1.811 ( 3.711 4.301 -10.293) 11.757 2.405 ( 7.794 12.178 13.580) 19.836 2.657 ( 0.478 0.684 0.797) 1.154 2.786 ( 0.923 5.472 3.664) 6.649 2.940 ( 1.452 1.892 -6.062) 6.515 3.359 ( -1.783 -2.472 -6.016) 6.744 6.503 ( -7.536 -12.591 10.332) 17.947 7.025 ( 5.198 1.709 2.788) 6.141 7.042 ( 0.916 1.777 -4.914) 5.305 7.168 ( 0.737 5.901 -3.007) 6.664 7.877 ( 2.564 3.959 2.149) 5.183 7.909 ( 3.097 7.242 -1.538) 8.026 ======================= Grid point 558 (106/126) ======================= q-point: ( 0.15 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( 6.540 5.377 6.953) 10.956 1.648 ( 10.781 10.317 4.933) 15.717 1.779 ( 1.328 4.445 -4.391) 6.388 1.906 ( 2.586 3.302 -10.709) 11.501 2.661 ( 2.120 2.582 3.045) 4.520 2.726 ( 8.268 7.899 1.604) 11.547 2.880 ( 5.630 7.524 8.809) 12.880 2.998 ( 1.749 1.823 -2.752) 3.736 3.306 ( -1.557 -0.906 -5.156) 5.462 6.299 ( -4.314 -6.252 6.449) 9.964 7.073 ( 0.941 0.477 -4.542) 4.663 7.132 ( 2.743 4.788 -0.737) 5.567 7.274 ( 4.537 6.233 0.606) 7.733 7.949 ( 3.374 2.807 1.636) 4.684 8.068 ( 5.298 6.617 -0.337) 8.483 ======================= Grid point 559 (107/126) ======================= q-point: ( 0.23 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( 7.194 4.017 -0.957) 8.295 1.840 ( 0.842 4.405 -0.060) 4.485 1.948 ( 9.935 9.866 1.697) 14.104 1.982 ( 2.564 4.699 -8.417) 9.975 2.688 ( -0.099 1.894 1.008) 2.148 2.836 ( 2.098 0.291 -0.555) 2.189 2.965 ( -2.307 -2.904 -1.629) 4.051 3.233 ( 14.406 12.158 6.160) 19.832 3.307 ( 1.751 1.550 -0.868) 2.494 6.224 ( 0.020 -1.506 1.581) 2.183 7.071 ( -0.701 -1.637 -2.298) 2.908 7.222 ( 0.701 7.407 -2.106) 7.732 7.441 ( 6.717 5.990 2.535) 9.350 8.057 ( 5.042 3.456 0.208) 6.117 8.219 ( 5.496 4.282 0.655) 6.997 ======================= Grid point 560 (108/126) ======================= q-point: ( 0.31 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( 3.734 2.381 -5.172) 6.809 1.895 ( -0.477 5.842 -2.533) 6.385 2.078 ( 4.609 3.992 -2.385) 6.547 2.214 ( 7.692 9.201 1.858) 12.135 2.699 ( -0.479 1.106 0.299) 1.242 2.856 ( -1.985 -1.010 1.441) 2.653 2.873 ( -0.765 -2.755 -4.687) 5.490 3.321 ( -0.532 1.170 -0.719) 1.472 3.610 ( 14.457 7.032 5.512) 16.995 6.253 ( 2.871 1.156 -2.043) 3.709 7.017 ( -2.228 -3.381 0.537) 4.084 7.305 ( -0.288 7.906 -1.957) 8.150 7.613 ( 5.734 5.603 2.694) 8.457 8.184 ( 5.004 3.283 -0.634) 6.018 8.344 ( 4.859 2.110 0.682) 5.341 ======================= Grid point 561 (109/126) ======================= q-point: ( 0.38 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( -1.212 3.516 -2.358) 4.403 1.939 ( -0.661 4.362 -5.041) 6.699 2.193 ( 3.213 3.402 -0.616) 4.720 2.401 ( 4.656 5.808 1.950) 7.695 2.691 ( -1.048 0.058 -0.103) 1.055 2.762 ( -3.416 -2.048 -0.568) 4.023 2.898 ( 1.578 0.429 -2.175) 2.721 3.303 ( -1.489 -0.210 0.608) 1.622 3.869 ( 9.423 1.840 2.651) 9.960 6.322 ( 2.447 1.600 -3.541) 4.592 6.943 ( -1.272 -3.898 1.975) 4.552 7.365 ( -1.790 7.208 -1.367) 7.551 7.742 ( 2.863 4.430 2.251) 5.734 8.282 ( 2.687 1.938 0.097) 3.315 8.431 ( 3.622 0.312 -0.621) 3.688 ======================= Grid point 562 (110/126) ======================= q-point: ( 0.46 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.838 ( -3.410 4.808 -0.634) 5.928 1.943 ( -3.000 2.010 -3.081) 4.747 2.242 ( -0.585 1.473 -0.928) 1.837 2.488 ( 0.682 1.697 0.254) 1.846 2.676 ( -0.957 1.139 0.816) 1.697 2.709 ( -1.080 -0.385 -0.052) 1.148 2.903 ( -1.281 -0.876 0.932) 1.810 3.294 ( 0.768 0.487 -0.718) 1.158 3.971 ( 2.671 -2.879 0.558) 3.967 6.341 ( -1.578 -0.162 -1.830) 2.422 6.922 ( 2.882 -2.273 0.380) 3.690 7.383 ( -3.876 6.009 -0.637) 7.179 7.796 ( -0.913 2.446 1.467) 2.995 8.307 ( -0.859 -0.174 1.630) 1.850 8.475 ( 1.690 -1.112 -2.426) 3.158 ======================= Grid point 564 (111/126) ======================= q-point: (-0.46 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.815 ( -4.733 3.772 0.342) 6.062 1.877 ( -5.584 1.247 0.704) 5.764 2.202 ( -4.058 -1.246 -1.601) 4.536 2.447 ( -5.783 -0.969 -2.725) 6.466 2.678 ( -0.661 2.193 1.370) 2.669 2.730 ( 2.918 0.454 2.562) 3.909 2.858 ( -1.499 -0.804 1.736) 2.431 3.323 ( 0.836 0.640 -1.097) 1.520 3.906 ( -4.457 -6.468 -1.125) 7.935 6.276 ( -3.957 -1.508 1.003) 4.352 6.985 ( 5.085 -0.721 -2.161) 5.572 7.351 ( -5.951 4.851 0.111) 7.679 7.760 ( -4.545 0.080 0.483) 4.571 8.254 ( -3.788 -1.796 2.291) 4.777 8.462 ( -1.126 -2.546 -3.124) 4.185 ======================= Grid point 565 (112/126) ======================= q-point: (-0.38 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( -6.499 -1.188 1.546) 6.786 1.811 ( -6.107 4.898 5.231) 9.415 2.084 ( -6.187 -3.223 -2.889) 7.551 2.286 ( -9.898 -2.393 -4.913) 11.307 2.689 ( -1.008 2.299 1.417) 2.882 2.783 ( 2.105 -0.295 4.649) 5.112 2.873 ( 3.117 1.224 -0.551) 3.394 3.308 ( -3.027 -0.667 0.904) 3.229 3.696 ( -10.142 -8.304 -3.271) 13.510 6.200 ( -2.636 -0.898 3.008) 4.099 7.059 ( 3.719 -0.696 -3.410) 5.093 7.278 ( -7.233 4.009 0.830) 8.312 7.645 ( -7.104 -2.029 -0.546) 7.409 8.150 ( -5.294 -2.361 2.244) 6.216 8.384 ( -4.058 -3.579 -2.851) 6.116 ======================= Grid point 566 (113/126) ======================= q-point: (-0.31 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( -5.948 -1.818 4.453) 7.649 1.728 ( -9.332 4.496 9.247) 13.885 1.943 ( -5.916 -2.851 -5.165) 8.355 2.077 ( -9.691 -3.125 -8.035) 12.971 2.685 ( -1.695 1.770 1.397) 2.821 2.793 ( -0.902 -0.820 3.462) 3.670 2.947 ( 2.502 0.876 0.494) 2.696 3.186 ( -9.213 -2.913 4.847) 10.811 3.433 ( -8.694 -6.303 -7.493) 13.094 6.186 ( 1.599 0.782 5.057) 5.361 7.090 ( 0.652 -1.046 -3.693) 3.894 7.187 ( -7.036 3.217 1.276) 7.841 7.481 ( -8.044 -3.275 -1.496) 8.813 8.033 ( -5.186 -1.835 2.116) 5.894 8.253 ( -6.488 -3.712 -2.235) 7.802 ======================= Grid point 567 (114/126) ======================= q-point: (-0.23 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( -8.294 -0.902 9.214) 12.430 1.580 ( -10.676 2.404 9.032) 14.189 1.818 ( -5.409 -2.387 -6.626) 8.880 1.912 ( -6.213 -1.482 -9.934) 11.811 2.659 ( -5.722 -0.890 5.079) 7.703 2.689 ( -8.160 0.519 2.685) 8.606 2.911 ( -5.710 -3.013 5.914) 8.755 3.006 ( -4.676 -1.690 -3.152) 5.887 3.326 ( 0.217 -1.215 -7.071) 7.178 6.285 ( 8.176 1.993 7.692) 11.401 7.065 ( -2.890 0.776 -1.950) 3.572 7.104 ( -4.822 0.999 -0.098) 4.925 7.310 ( -7.298 -3.266 -2.348) 8.333 7.939 ( -3.910 -0.644 2.161) 4.514 8.087 ( -8.360 -2.937 -1.826) 9.047 ======================= Grid point 572 (115/126) ======================= q-point: ( 0.15 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 5.126 5.511 1.970) 7.780 1.823 ( 8.047 6.358 10.137) 14.420 1.907 ( 3.465 6.568 -6.103) 9.612 2.017 ( 2.060 9.145 -9.384) 13.264 2.708 ( 0.972 2.177 2.027) 3.130 2.797 ( 1.912 0.129 0.876) 2.107 2.961 ( -0.280 -1.820 -0.118) 1.846 3.154 ( 7.713 12.215 7.160) 16.123 3.335 ( -0.784 4.896 -6.394) 8.091 6.205 ( -0.317 -2.619 3.946) 4.747 7.074 ( -0.936 -0.591 -3.419) 3.594 7.252 ( 5.703 6.529 0.910) 8.717 7.421 ( 2.658 8.104 -0.817) 8.568 8.021 ( 3.263 4.246 1.489) 5.559 8.200 ( 2.450 6.228 -0.877) 6.750 ======================= Grid point 573 (116/126) ======================= q-point: ( 0.23 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( 5.469 5.479 -3.190) 8.373 1.949 ( 1.690 6.000 2.887) 6.870 2.046 ( 4.403 4.150 -3.474) 6.977 2.203 ( 5.662 11.911 -2.030) 13.343 2.726 ( -1.067 1.295 2.034) 2.637 2.823 ( 2.492 -1.369 -1.757) 3.342 2.892 ( -3.061 -3.613 -0.419) 4.754 3.348 ( 0.910 2.150 -0.503) 2.388 3.463 ( 9.298 9.955 2.986) 13.946 6.217 ( 2.309 0.882 0.478) 2.517 7.024 ( -2.500 -3.208 -1.174) 4.233 7.402 ( 1.421 9.861 -1.018) 10.014 7.570 ( 5.620 6.472 1.313) 8.671 8.135 ( 4.559 4.201 0.613) 6.229 8.297 ( 2.966 3.260 -0.342) 4.420 ======================= Grid point 574 (117/126) ======================= q-point: ( 0.31 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( 2.283 6.097 -2.944) 7.145 2.018 ( -0.992 5.990 -1.683) 6.300 2.171 ( 4.265 5.280 -1.252) 6.902 2.394 ( 3.939 7.561 1.001) 8.584 2.708 ( -1.135 -0.518 1.285) 1.791 2.788 ( -2.268 -3.516 -2.557) 4.903 2.876 ( 1.619 1.571 -0.606) 2.336 3.345 ( -2.483 1.280 -0.436) 2.827 3.706 ( 10.186 2.267 2.838) 10.814 6.290 ( 3.444 2.581 -1.838) 4.679 6.930 ( -2.808 -5.306 0.943) 6.077 7.499 ( -2.192 10.745 -1.304) 11.044 7.729 ( 4.905 5.548 1.851) 7.633 8.250 ( 3.730 3.084 0.844) 4.913 8.369 ( 3.170 0.461 -1.003) 3.357 ======================= Grid point 575 (118/126) ======================= q-point: ( 0.38 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.952 ( -1.616 7.113 -0.171) 7.297 2.037 ( -3.315 5.082 -3.477) 6.993 2.271 ( 0.739 4.283 -0.628) 4.392 2.484 ( 1.514 1.423 0.650) 2.177 2.686 ( -0.425 -0.072 1.593) 1.650 2.741 ( -1.334 -0.219 -1.693) 2.167 2.911 ( 0.130 0.900 0.044) 0.910 3.310 ( -2.006 1.300 -0.547) 2.453 3.850 ( 6.690 -3.547 1.147) 7.659 6.360 ( 0.667 2.320 -2.118) 3.212 6.847 ( 0.710 -5.405 1.334) 5.612 7.545 ( -4.621 9.937 -0.762) 10.986 7.834 ( 0.944 4.305 1.404) 4.626 8.311 ( 0.811 0.686 2.725) 2.925 8.419 ( 2.847 -1.240 -3.119) 4.401 ======================= Grid point 576 (119/126) ======================= q-point: (-0.54 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( -5.463 6.145 -0.386) 8.232 2.000 ( -5.293 3.966 -0.736) 6.655 2.272 ( -3.876 1.336 -0.738) 4.166 2.502 ( -0.322 -0.268 -1.121) 1.197 2.694 ( 0.974 0.297 2.090) 2.325 2.718 ( -1.446 0.874 -0.665) 1.816 2.890 ( -2.482 0.077 2.022) 3.203 3.319 ( 0.578 2.239 -1.302) 2.654 3.865 ( 1.114 -7.070 -0.353) 7.166 6.339 ( -4.047 0.130 0.007) 4.049 6.867 ( 5.909 -2.876 -0.692) 6.608 7.538 ( -6.879 8.676 -0.054) 11.072 7.842 ( -3.507 1.672 0.563) 3.925 8.295 ( -2.234 -0.971 3.453) 4.226 8.436 ( 0.963 -2.502 -3.885) 4.720 ======================= Grid point 577 (120/126) ======================= q-point: (-0.46 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.861 ( -8.721 1.326 -1.331) 8.921 1.971 ( -5.140 6.171 3.080) 8.602 2.172 ( -6.797 -1.539 -1.482) 7.125 2.431 ( -7.470 -0.810 -2.579) 7.944 2.725 ( 0.433 2.106 0.478) 2.203 2.732 ( 2.866 -0.087 2.102) 3.555 2.856 ( -0.917 0.591 1.476) 1.836 3.345 ( -0.747 1.714 -0.252) 1.887 3.750 ( -5.247 -8.143 -1.554) 9.811 6.255 ( -4.450 -0.429 1.520) 4.722 6.961 ( 6.275 -1.358 -2.081) 6.749 7.480 ( -8.738 7.177 0.683) 11.328 7.751 ( -6.673 -1.459 -0.399) 6.842 8.221 ( -4.700 -1.087 2.856) 5.606 8.400 ( -1.677 -3.219 -3.183) 4.827 ======================= Grid point 578 (121/126) ======================= q-point: (-0.38 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( -8.259 0.865 -0.226) 8.307 1.925 ( -6.788 4.796 6.039) 10.274 2.029 ( -6.798 -1.513 -3.555) 7.819 2.242 ( -11.602 -2.174 -4.811) 12.747 2.742 ( -1.974 1.757 1.188) 2.897 2.772 ( 2.089 0.311 2.317) 3.135 2.894 ( 3.938 0.626 -0.308) 3.999 3.312 ( -5.152 1.481 2.629) 5.971 3.531 ( -9.920 -7.192 -3.312) 12.693 6.195 ( -1.966 0.452 2.472) 3.190 7.041 ( 3.839 -0.981 -2.688) 4.788 7.380 ( -9.528 4.903 1.215) 10.784 7.594 ( -8.129 -3.013 -1.088) 8.737 8.119 ( -5.789 -0.408 1.960) 6.125 8.316 ( -4.302 -2.635 -1.956) 5.411 ======================= Grid point 586 (122/126) ======================= q-point: ( 0.23 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.883 ( 5.013 7.437 -2.231) 9.242 2.055 ( 3.380 3.767 1.914) 5.411 2.154 ( 4.114 6.687 -1.672) 8.028 2.410 ( 3.203 7.731 -0.995) 8.427 2.721 ( -1.551 -1.511 2.244) 3.118 2.769 ( 0.045 -3.500 -2.565) 4.339 2.869 ( 1.304 1.379 1.183) 2.236 3.381 ( 1.228 0.926 -0.094) 1.541 3.628 ( 1.470 6.193 0.220) 6.369 6.261 ( 3.102 3.426 0.398) 4.639 6.937 ( -4.100 -5.353 -0.810) 6.791 7.594 ( 6.244 8.118 0.456) 10.252 7.702 ( 2.255 6.763 -0.251) 7.133 8.220 ( 3.328 3.851 2.460) 5.653 8.352 ( 0.118 2.198 -2.442) 3.287 ======================= Grid point 587 (123/126) ======================= q-point: ( 0.31 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( 1.985 7.882 -0.843) 8.172 2.126 ( -0.006 4.585 -1.169) 4.732 2.292 ( 3.226 6.422 -0.620) 7.213 2.473 ( -0.227 -0.646 0.705) 0.982 2.695 ( -0.461 0.126 0.911) 1.029 2.735 ( 0.243 -1.828 -1.370) 2.297 2.919 ( 1.074 2.269 0.285) 2.527 3.383 ( -2.561 2.834 -0.836) 3.910 3.702 ( 4.712 -2.560 0.793) 5.421 6.362 ( 3.133 4.597 -0.832) 5.625 6.803 ( -3.173 -7.073 0.691) 7.783 7.720 ( -2.487 10.364 -0.599) 10.675 7.828 ( 4.967 3.938 0.929) 6.406 8.290 ( 1.731 0.178 4.695) 5.007 8.375 ( 1.254 0.725 -4.713) 4.931 ======================= Grid point 588 (124/126) ======================= q-point: ( 0.38 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( -2.238 5.764 0.617) 6.214 2.141 ( -4.702 5.389 -1.883) 7.395 2.358 ( -2.589 3.753 -0.142) 4.561 2.455 ( 2.716 -3.265 -0.576) 4.286 2.695 ( -0.094 0.485 1.380) 1.465 2.730 ( 0.133 -1.234 -0.363) 1.293 2.936 ( -1.403 1.490 0.738) 2.176 3.372 ( -2.729 4.892 -1.165) 5.721 3.736 ( 4.675 -7.202 -0.018) 8.586 6.420 ( -2.803 3.443 -0.417) 4.459 6.732 ( 4.050 -5.638 0.453) 6.956 7.745 ( -5.607 9.141 -0.169) 10.725 7.902 ( -0.727 1.931 0.465) 2.115 8.295 ( 0.735 -2.208 5.220) 5.715 8.400 ( 0.715 -0.344 -5.201) 5.261 ======================= Grid point 590 (125/126) ======================= q-point: (-0.54 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.033 ( -8.548 1.519 -1.573) 8.823 2.106 ( -4.223 4.204 0.977) 6.038 2.290 ( -6.949 0.499 -0.482) 6.984 2.486 ( 1.076 -1.074 -0.526) 1.609 2.699 ( 0.104 0.188 0.781) 0.810 2.722 ( 0.889 -0.061 -0.262) 0.929 2.908 ( -2.940 1.197 1.315) 3.436 3.383 ( -1.247 3.310 -0.751) 3.616 3.716 ( 0.629 -6.222 -0.587) 6.281 6.348 ( -5.966 0.729 0.506) 6.032 6.816 ( 8.083 -1.881 -0.595) 8.321 7.709 ( -8.167 7.330 0.538) 10.987 7.840 ( -5.427 -2.407 -0.333) 5.947 8.277 ( -1.665 -0.363 4.778) 5.073 8.388 ( -0.576 -1.773 -4.760) 5.111 ======================= Grid point 601 (126/126) ======================= q-point: ( 0.31 0.31 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.150 ( 1.378 2.776 0.264) 3.110 2.227 ( 3.827 6.011 -0.956) 7.190 2.386 ( -0.684 -2.751 -0.318) 2.852 2.415 ( -0.454 1.030 -0.376) 1.187 2.703 ( -0.481 0.063 0.887) 1.011 2.707 ( 0.182 -0.838 0.423) 0.956 2.956 ( 0.779 1.115 0.228) 1.379 3.463 ( 2.727 4.530 -0.873) 5.360 3.618 ( -3.064 -4.832 -0.393) 5.735 6.474 ( 3.869 6.041 0.082) 7.175 6.653 ( -4.456 -7.066 0.294) 8.359 7.883 ( 3.585 1.821 0.077) 4.021 7.890 ( 0.263 4.891 0.018) 4.898 8.262 ( -0.919 -1.829 4.741) 5.164 8.397 ( 0.362 0.831 -4.445) 4.536 =================== 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 3/17745 10.0 1055.375 1055.375 1068.380 -0.000 0.000 0.000 3/17745 20.0 168.657 168.657 143.627 -0.000 0.000 0.000 3/17745 30.0 75.203 75.203 60.150 -0.000 0.000 -0.000 3/17745 40.0 50.675 50.675 39.716 -0.000 -0.000 -0.000 3/17745 50.0 39.440 39.440 30.698 -0.000 -0.000 -0.000 3/17745 60.0 32.559 32.559 25.259 -0.000 -0.000 -0.000 3/17745 70.0 27.752 27.752 21.473 -0.000 -0.000 -0.000 3/17745 80.0 24.178 24.178 18.658 -0.000 -0.000 -0.000 3/17745 90.0 21.424 21.424 16.485 -0.000 -0.000 -0.000 3/17745 100.0 19.243 19.243 14.764 -0.000 -0.000 -0.000 3/17745 110.0 17.477 17.477 13.371 -0.000 -0.000 -0.000 3/17745 120.0 16.018 16.018 12.223 -0.000 -0.000 -0.000 3/17745 130.0 14.794 14.794 11.260 -0.000 -0.000 -0.000 3/17745 140.0 13.751 13.751 10.443 -0.000 -0.000 -0.000 3/17745 150.0 12.853 12.853 9.739 -0.000 -0.000 -0.000 3/17745 160.0 12.069 12.069 9.128 -0.000 -0.000 -0.000 3/17745 170.0 11.380 11.380 8.591 -0.000 -0.000 -0.000 3/17745 180.0 10.768 10.768 8.116 -0.000 -0.000 -0.000 3/17745 190.0 10.221 10.221 7.693 -0.000 -0.000 -0.000 3/17745 200.0 9.730 9.730 7.313 -0.000 -0.000 -0.000 3/17745 210.0 9.285 9.285 6.970 -0.000 -0.000 -0.000 3/17745 220.0 8.880 8.880 6.659 -0.000 -0.000 -0.000 3/17745 230.0 8.511 8.511 6.375 -0.000 -0.000 -0.000 3/17745 240.0 8.171 8.171 6.115 -0.000 -0.000 -0.000 3/17745 250.0 7.859 7.859 5.876 -0.000 -0.000 -0.000 3/17745 260.0 7.571 7.571 5.655 -0.000 -0.000 -0.000 3/17745 270.0 7.303 7.303 5.451 -0.000 -0.000 -0.000 3/17745 280.0 7.054 7.054 5.262 -0.000 -0.000 -0.000 3/17745 290.0 6.822 6.822 5.085 -0.000 -0.000 -0.000 3/17745 300.0 6.605 6.605 4.920 -0.000 -0.000 -0.000 3/17745 310.0 6.402 6.402 4.766 -0.000 -0.000 -0.000 3/17745 320.0 6.211 6.211 4.622 -0.000 -0.000 -0.000 3/17745 330.0 6.032 6.032 4.486 -0.000 -0.000 -0.000 3/17745 340.0 5.862 5.862 4.358 -0.000 -0.000 -0.000 3/17745 350.0 5.703 5.703 4.237 -0.000 -0.000 -0.000 3/17745 360.0 5.551 5.551 4.123 -0.000 -0.000 -0.000 3/17745 370.0 5.408 5.408 4.015 -0.000 -0.000 -0.000 3/17745 380.0 5.272 5.272 3.912 -0.000 -0.000 -0.000 3/17745 390.0 5.143 5.143 3.815 -0.000 -0.000 -0.000 3/17745 400.0 5.020 5.020 3.722 -0.000 -0.000 -0.000 3/17745 410.0 4.903 4.903 3.634 -0.000 -0.000 -0.000 3/17745 420.0 4.792 4.792 3.550 -0.000 -0.000 -0.000 3/17745 430.0 4.685 4.685 3.470 -0.000 -0.000 -0.000 3/17745 440.0 4.583 4.583 3.394 -0.000 -0.000 -0.000 3/17745 450.0 4.486 4.486 3.321 -0.000 -0.000 -0.000 3/17745 460.0 4.392 4.392 3.251 -0.000 -0.000 -0.000 3/17745 470.0 4.303 4.303 3.183 -0.000 -0.000 -0.000 3/17745 480.0 4.217 4.217 3.119 -0.000 -0.000 -0.000 3/17745 490.0 4.134 4.134 3.057 -0.000 -0.000 -0.000 3/17745 500.0 4.055 4.055 2.998 -0.000 -0.000 -0.000 3/17745 510.0 3.979 3.979 2.941 -0.000 -0.000 -0.000 3/17745 520.0 3.905 3.905 2.886 -0.000 -0.000 -0.000 3/17745 530.0 3.835 3.835 2.833 -0.000 -0.000 -0.000 3/17745 540.0 3.766 3.766 2.782 -0.000 -0.000 -0.000 3/17745 550.0 3.701 3.701 2.733 -0.000 -0.000 -0.000 3/17745 560.0 3.637 3.637 2.685 -0.000 -0.000 -0.000 3/17745 570.0 3.576 3.576 2.640 -0.000 -0.000 -0.000 3/17745 580.0 3.516 3.516 2.595 -0.000 -0.000 -0.000 3/17745 590.0 3.459 3.459 2.553 -0.000 -0.000 -0.000 3/17745 600.0 3.403 3.403 2.511 -0.000 -0.000 -0.000 3/17745 610.0 3.350 3.350 2.471 -0.000 -0.000 -0.000 3/17745 620.0 3.298 3.298 2.432 -0.000 -0.000 -0.000 3/17745 630.0 3.247 3.247 2.395 -0.000 -0.000 -0.000 3/17745 640.0 3.198 3.198 2.358 -0.000 -0.000 -0.000 3/17745 650.0 3.151 3.151 2.323 -0.000 -0.000 -0.000 3/17745 660.0 3.105 3.105 2.289 -0.000 -0.000 -0.000 3/17745 670.0 3.060 3.060 2.255 -0.000 -0.000 -0.000 3/17745 680.0 3.017 3.017 2.223 -0.000 -0.000 -0.000 3/17745 690.0 2.974 2.974 2.192 -0.000 -0.000 -0.000 3/17745 700.0 2.933 2.933 2.161 -0.000 -0.000 -0.000 3/17745 710.0 2.893 2.893 2.132 -0.000 -0.000 -0.000 3/17745 720.0 2.855 2.855 2.103 -0.000 -0.000 -0.000 3/17745 730.0 2.817 2.817 2.075 -0.000 -0.000 -0.000 3/17745 740.0 2.780 2.780 2.047 -0.000 -0.000 -0.000 3/17745 750.0 2.744 2.744 2.021 -0.000 -0.000 -0.000 3/17745 760.0 2.709 2.709 1.995 -0.000 -0.000 -0.000 3/17745 770.0 2.675 2.675 1.969 -0.000 -0.000 -0.000 3/17745 780.0 2.642 2.642 1.945 -0.000 -0.000 -0.000 3/17745 790.0 2.610 2.610 1.921 -0.000 -0.000 -0.000 3/17745 800.0 2.578 2.578 1.897 -0.000 -0.000 -0.000 3/17745 810.0 2.547 2.547 1.874 -0.000 -0.000 -0.000 3/17745 820.0 2.517 2.517 1.852 -0.000 -0.000 -0.000 3/17745 830.0 2.488 2.488 1.830 -0.000 -0.000 -0.000 3/17745 840.0 2.459 2.459 1.809 -0.000 -0.000 -0.000 3/17745 850.0 2.431 2.431 1.788 -0.000 -0.000 -0.000 3/17745 860.0 2.403 2.403 1.768 -0.000 -0.000 -0.000 3/17745 870.0 2.377 2.377 1.748 -0.000 -0.000 -0.000 3/17745 880.0 2.350 2.350 1.729 -0.000 -0.000 -0.000 3/17745 890.0 2.325 2.325 1.710 -0.000 -0.000 -0.000 3/17745 900.0 2.300 2.300 1.691 -0.000 -0.000 -0.000 3/17745 910.0 2.275 2.275 1.673 -0.000 -0.000 -0.000 3/17745 920.0 2.251 2.251 1.655 -0.000 -0.000 -0.000 3/17745 930.0 2.228 2.228 1.638 -0.000 -0.000 -0.000 3/17745 940.0 2.205 2.205 1.621 -0.000 -0.000 -0.000 3/17745 950.0 2.182 2.182 1.604 -0.000 -0.000 -0.000 3/17745 960.0 2.160 2.160 1.587 -0.000 -0.000 -0.000 3/17745 970.0 2.138 2.138 1.571 -0.000 -0.000 -0.000 3/17745 980.0 2.117 2.117 1.556 -0.000 -0.000 -0.000 3/17745 990.0 2.096 2.096 1.540 -0.000 -0.000 -0.000 3/17745 1000.0 2.076 2.076 1.525 -0.000 -0.000 -0.000 3/17745 Thermal conductivity related properties were written into "kappa-m13137.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:51:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|