----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:00:04]------------------------- Compiled with OpenMP support (max 48 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: [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.811670414993179 1.623318670968815 8.974945633333322 b -2.811670414993173 1.623318670968815 8.974945633333322 c 0.000000000000003 -3.246637341937636 8.974945633333322 Atomic positions (fractional): *1 P 0.08867453082152 0.08867453082153 0.08867453082152 30.974 2 P 0.91132546917848 0.91132546917848 0.91132546917848 30.974 *3 K 0.20754558469231 0.20754558469232 0.20754558469231 39.098 4 K 0.79245441530769 0.79245441530769 0.79245441530769 39.098 *5 K 0.39020050726106 0.39020050726106 0.39020050726106 39.098 6 K 0.60979949273894 0.60979949273894 0.60979949273894 39.098 *7 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.623340829986352 0.000000000000000 0.000000000000000 b -2.811670414993176 4.869956012906451 0.000000000000000 c 0.000000000000000 0.000000000000000 26.924836899999995 Atomic positions (fractional): *1 P 0.33333333333333 0.66666666666667 0.75534119748819 30.974 > 1 2 P 0.00000000000000 0.00000000000000 0.91132546917848 30.974 > 2 3 P 0.00000000000000 0.00000000000000 0.08867453082153 30.974 > 1 4 P 0.66666666666667 0.33333333333333 0.24465880251181 30.974 > 2 5 P 0.66666666666667 0.33333333333333 0.42200786415486 30.974 > 1 6 P 0.33333333333333 0.66666666666667 0.57799213584514 30.974 > 2 *7 K 0.33333333333333 0.66666666666667 0.87421225135898 39.098 > 3 8 K 0.00000000000000 0.00000000000000 0.79245441530769 39.098 > 4 *9 K 0.66666666666667 0.33333333333333 0.72353384059439 39.098 > 5 10 K 0.66666666666667 0.33333333333333 0.94313282607227 39.098 > 6 11 K 0.00000000000000 0.00000000000000 0.20754558469231 39.098 > 3 12 K 0.66666666666667 0.33333333333333 0.12578774864102 39.098 > 4 13 K 0.33333333333333 0.66666666666667 0.05686717392773 39.098 > 5 14 K 0.33333333333333 0.66666666666667 0.27646615940560 39.098 > 6 15 K 0.66666666666667 0.33333333333333 0.54087891802565 39.098 > 3 16 K 0.33333333333333 0.66666666666667 0.45912108197435 39.098 > 4 17 K 0.00000000000000 0.00000000000000 0.39020050726106 39.098 > 5 18 K 0.00000000000000 0.00000000000000 0.60979949273894 39.098 > 6 *19 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 7 20 Hg 0.66666666666667 0.33333333333333 0.33333333333333 200.590 > 7 21 Hg 0.33333333333333 0.66666666666667 0.66666666666667 200.590 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.246681659972705 0.000000000000000 0.000000000000000 b -5.623340829986352 9.739912025812902 0.000000000000000 c 0.000000000000000 0.000000000000000 26.924836899999995 Atomic positions (fractional): *1 P 0.16666666666667 0.33333333333333 0.75534119748819 30.974 > 1 2 P 0.66666666666667 0.33333333333333 0.75534119748819 30.974 > 1 3 P 0.16666666666667 0.83333333333333 0.75534119748819 30.974 > 1 4 P 0.66666666666667 0.83333333333333 0.75534119748819 30.974 > 1 5 P 0.00000000000000 0.00000000000000 0.91132546917848 30.974 > 2 6 P 0.50000000000000 0.00000000000000 0.91132546917848 30.974 > 2 7 P 0.00000000000000 0.50000000000000 0.91132546917848 30.974 > 2 8 P 0.50000000000000 0.50000000000000 0.91132546917848 30.974 > 2 9 P 0.00000000000000 0.00000000000000 0.08867453082153 30.974 > 1 10 P 0.50000000000000 0.00000000000000 0.08867453082153 30.974 > 1 11 P 0.00000000000000 0.50000000000000 0.08867453082153 30.974 > 1 12 P 0.50000000000000 0.50000000000000 0.08867453082153 30.974 > 1 13 P 0.33333333333333 0.16666666666667 0.24465880251181 30.974 > 2 14 P 0.83333333333333 0.16666666666667 0.24465880251181 30.974 > 2 15 P 0.33333333333333 0.66666666666667 0.24465880251181 30.974 > 2 16 P 0.83333333333333 0.66666666666667 0.24465880251181 30.974 > 2 17 P 0.33333333333333 0.16666666666667 0.42200786415486 30.974 > 1 18 P 0.83333333333333 0.16666666666667 0.42200786415486 30.974 > 1 19 P 0.33333333333333 0.66666666666667 0.42200786415486 30.974 > 1 20 P 0.83333333333333 0.66666666666667 0.42200786415486 30.974 > 1 21 P 0.16666666666667 0.33333333333333 0.57799213584514 30.974 > 2 22 P 0.66666666666667 0.33333333333333 0.57799213584514 30.974 > 2 23 P 0.16666666666667 0.83333333333333 0.57799213584514 30.974 > 2 24 P 0.66666666666667 0.83333333333333 0.57799213584514 30.974 > 2 *25 K 0.16666666666667 0.33333333333333 0.87421225135898 39.098 > 3 26 K 0.66666666666667 0.33333333333333 0.87421225135898 39.098 > 3 27 K 0.16666666666667 0.83333333333333 0.87421225135898 39.098 > 3 28 K 0.66666666666667 0.83333333333333 0.87421225135898 39.098 > 3 29 K 0.00000000000000 0.00000000000000 0.79245441530769 39.098 > 4 30 K 0.50000000000000 0.00000000000000 0.79245441530769 39.098 > 4 31 K 0.00000000000000 0.50000000000000 0.79245441530769 39.098 > 4 32 K 0.50000000000000 0.50000000000000 0.79245441530769 39.098 > 4 *33 K 0.33333333333333 0.16666666666667 0.72353384059439 39.098 > 5 34 K 0.83333333333333 0.16666666666667 0.72353384059439 39.098 > 5 35 K 0.33333333333333 0.66666666666667 0.72353384059439 39.098 > 5 36 K 0.83333333333333 0.66666666666667 0.72353384059439 39.098 > 5 37 K 0.33333333333333 0.16666666666667 0.94313282607227 39.098 > 6 38 K 0.83333333333333 0.16666666666667 0.94313282607227 39.098 > 6 39 K 0.33333333333333 0.66666666666667 0.94313282607227 39.098 > 6 40 K 0.83333333333333 0.66666666666667 0.94313282607227 39.098 > 6 41 K 0.00000000000000 0.00000000000000 0.20754558469231 39.098 > 3 42 K 0.50000000000000 0.00000000000000 0.20754558469231 39.098 > 3 43 K 0.00000000000000 0.50000000000000 0.20754558469231 39.098 > 3 44 K 0.50000000000000 0.50000000000000 0.20754558469231 39.098 > 3 45 K 0.33333333333333 0.16666666666667 0.12578774864102 39.098 > 4 46 K 0.83333333333333 0.16666666666667 0.12578774864102 39.098 > 4 47 K 0.33333333333333 0.66666666666667 0.12578774864102 39.098 > 4 48 K 0.83333333333333 0.66666666666667 0.12578774864102 39.098 > 4 49 K 0.16666666666667 0.33333333333333 0.05686717392773 39.098 > 5 50 K 0.66666666666667 0.33333333333333 0.05686717392773 39.098 > 5 51 K 0.16666666666667 0.83333333333333 0.05686717392773 39.098 > 5 52 K 0.66666666666667 0.83333333333333 0.05686717392773 39.098 > 5 53 K 0.16666666666667 0.33333333333333 0.27646615940560 39.098 > 6 54 K 0.66666666666667 0.33333333333333 0.27646615940560 39.098 > 6 55 K 0.16666666666667 0.83333333333333 0.27646615940560 39.098 > 6 56 K 0.66666666666667 0.83333333333333 0.27646615940560 39.098 > 6 57 K 0.33333333333333 0.16666666666667 0.54087891802565 39.098 > 3 58 K 0.83333333333333 0.16666666666667 0.54087891802565 39.098 > 3 59 K 0.33333333333333 0.66666666666667 0.54087891802565 39.098 > 3 60 K 0.83333333333333 0.66666666666667 0.54087891802565 39.098 > 3 61 K 0.16666666666667 0.33333333333333 0.45912108197435 39.098 > 4 62 K 0.66666666666667 0.33333333333333 0.45912108197435 39.098 > 4 63 K 0.16666666666667 0.83333333333333 0.45912108197435 39.098 > 4 64 K 0.66666666666667 0.83333333333333 0.45912108197435 39.098 > 4 65 K 0.00000000000000 0.00000000000000 0.39020050726106 39.098 > 5 66 K 0.50000000000000 0.00000000000000 0.39020050726106 39.098 > 5 67 K 0.00000000000000 0.50000000000000 0.39020050726106 39.098 > 5 68 K 0.50000000000000 0.50000000000000 0.39020050726106 39.098 > 5 69 K 0.00000000000000 0.00000000000000 0.60979949273894 39.098 > 6 70 K 0.50000000000000 0.00000000000000 0.60979949273894 39.098 > 6 71 K 0.00000000000000 0.50000000000000 0.60979949273894 39.098 > 6 72 K 0.50000000000000 0.50000000000000 0.60979949273894 39.098 > 6 *73 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 7 74 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 7 75 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 7 76 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 7 77 Hg 0.33333333333333 0.16666666666667 0.33333333333333 200.590 > 7 78 Hg 0.83333333333333 0.16666666666667 0.33333333333333 200.590 > 7 79 Hg 0.33333333333333 0.66666666666667 0.33333333333333 200.590 > 7 80 Hg 0.83333333333333 0.66666666666667 0.33333333333333 200.590 > 7 81 Hg 0.16666666666667 0.33333333333333 0.66666666666667 200.590 > 7 82 Hg 0.66666666666667 0.33333333333333 0.66666666666667 200.590 > 7 83 Hg 0.16666666666667 0.83333333333333 0.66666666666667 200.590 > 7 84 Hg 0.66666666666667 0.83333333333333 0.66666666666667 200.590 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3375499 0.0000000 0.0000000 0.0000000 4.3375499 0.0000000 0.0000000 0.0000000 6.4726092 -------------------------- Born effective charges -------------------------- 1 P -1.5913107 -0.0000000 0.0000000 0.0000000 -1.5913107 0.0000000 0.0000000 0.0000000 -3.2754663 2 P -1.5913107 -0.0000000 0.0000000 0.0000000 -1.5913107 0.0000000 0.0000000 0.0000000 -3.2754663 3 K 0.8979466 0.0000000 0.0000000 0.0000000 0.8979466 0.0000000 0.0000000 0.0000000 1.4427628 4 K 0.8979466 0.0000000 0.0000000 0.0000000 0.8979466 0.0000000 0.0000000 0.0000000 1.4427628 5 K 1.0809509 0.0000000 0.0000000 0.0000000 1.0809509 0.0000000 0.0000000 0.0000000 0.6409639 6 K 1.0809509 0.0000000 0.0000000 0.0000000 1.0809509 0.0000000 0.0000000 0.0000000 0.6409639 7 Hg -0.7751736 -0.0000000 0.0000000 0.0000000 -0.7751736 0.0000000 0.0000000 0.0000000 2.3834791 ---------------------------------------------------------------------------- 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: 252/252 Permutation basis: 3486/3486 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 294 Number of blocks in projector: 251 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: 132 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 74 Use standard eigh solver. Tree of FC basis block matrices: - (294, 286), data: False |-- (74, 74), data: True |-- (88, 84), data: True |-- (132, 128), data: True ----- Solver_atoms: 1 -- 84 / 84 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.089 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.093 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 252/252 Permutation basis: 3486/3486 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 294 Number of blocks in projector: 251 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: 132 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 74 Use standard eigh solver. Tree of FC basis block matrices: - (294, 286), data: False |-- (74, 74), data: True |-- (88, 84), data: True |-- (132, 128), 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 23:00:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:00:06]------------------------- Compiled with OpenMP support (max 48 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): [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.811670414993179 1.623318670968815 8.974945633333322 b -2.811670414993173 1.623318670968815 8.974945633333322 c 0.000000000000003 -3.246637341937636 8.974945633333322 Atomic positions (fractional): 1 P 0.08867453082152 0.08867453082153 0.08867453082152 30.974 2 P 0.91132546917848 0.91132546917848 0.91132546917848 30.974 3 K 0.20754558469231 0.20754558469232 0.20754558469231 39.098 4 K 0.79245441530769 0.79245441530769 0.79245441530769 39.098 5 K 0.39020050726106 0.39020050726106 0.39020050726106 39.098 6 K 0.60979949273894 0.60979949273894 0.60979949273894 39.098 7 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.246681659972705 0.000000000000000 0.000000000000000 b -5.623340829986352 9.739912025812902 0.000000000000000 c 0.000000000000000 0.000000000000000 26.924836899999995 Atomic positions (fractional): 1 P 0.16666666666667 0.33333333333333 0.75534119748819 30.974 > 1 2 P 0.66666666666667 0.33333333333333 0.75534119748819 30.974 > 1 3 P 0.16666666666667 0.83333333333333 0.75534119748819 30.974 > 1 4 P 0.66666666666667 0.83333333333333 0.75534119748819 30.974 > 1 5 P 0.00000000000000 0.00000000000000 0.91132546917848 30.974 > 5 6 P 0.50000000000000 0.00000000000000 0.91132546917848 30.974 > 5 7 P 0.00000000000000 0.50000000000000 0.91132546917848 30.974 > 5 8 P 0.50000000000000 0.50000000000000 0.91132546917848 30.974 > 5 9 P 0.00000000000000 0.00000000000000 0.08867453082153 30.974 > 1 10 P 0.50000000000000 0.00000000000000 0.08867453082153 30.974 > 1 11 P 0.00000000000000 0.50000000000000 0.08867453082153 30.974 > 1 12 P 0.50000000000000 0.50000000000000 0.08867453082153 30.974 > 1 13 P 0.33333333333333 0.16666666666667 0.24465880251181 30.974 > 5 14 P 0.83333333333333 0.16666666666667 0.24465880251181 30.974 > 5 15 P 0.33333333333333 0.66666666666667 0.24465880251181 30.974 > 5 16 P 0.83333333333333 0.66666666666667 0.24465880251181 30.974 > 5 17 P 0.33333333333333 0.16666666666667 0.42200786415486 30.974 > 1 18 P 0.83333333333333 0.16666666666667 0.42200786415486 30.974 > 1 19 P 0.33333333333333 0.66666666666667 0.42200786415486 30.974 > 1 20 P 0.83333333333333 0.66666666666667 0.42200786415486 30.974 > 1 21 P 0.16666666666667 0.33333333333333 0.57799213584514 30.974 > 5 22 P 0.66666666666667 0.33333333333333 0.57799213584514 30.974 > 5 23 P 0.16666666666667 0.83333333333333 0.57799213584514 30.974 > 5 24 P 0.66666666666667 0.83333333333333 0.57799213584514 30.974 > 5 25 K 0.16666666666667 0.33333333333333 0.87421225135898 39.098 > 25 26 K 0.66666666666667 0.33333333333333 0.87421225135898 39.098 > 25 27 K 0.16666666666667 0.83333333333333 0.87421225135898 39.098 > 25 28 K 0.66666666666667 0.83333333333333 0.87421225135898 39.098 > 25 29 K 0.00000000000000 0.00000000000000 0.79245441530769 39.098 > 29 30 K 0.50000000000000 0.00000000000000 0.79245441530769 39.098 > 29 31 K 0.00000000000000 0.50000000000000 0.79245441530769 39.098 > 29 32 K 0.50000000000000 0.50000000000000 0.79245441530769 39.098 > 29 33 K 0.33333333333333 0.16666666666667 0.72353384059439 39.098 > 33 34 K 0.83333333333333 0.16666666666667 0.72353384059439 39.098 > 33 35 K 0.33333333333333 0.66666666666667 0.72353384059439 39.098 > 33 36 K 0.83333333333333 0.66666666666667 0.72353384059439 39.098 > 33 37 K 0.33333333333333 0.16666666666667 0.94313282607227 39.098 > 37 38 K 0.83333333333333 0.16666666666667 0.94313282607227 39.098 > 37 39 K 0.33333333333333 0.66666666666667 0.94313282607227 39.098 > 37 40 K 0.83333333333333 0.66666666666667 0.94313282607227 39.098 > 37 41 K 0.00000000000000 0.00000000000000 0.20754558469231 39.098 > 25 42 K 0.50000000000000 0.00000000000000 0.20754558469231 39.098 > 25 43 K 0.00000000000000 0.50000000000000 0.20754558469231 39.098 > 25 44 K 0.50000000000000 0.50000000000000 0.20754558469231 39.098 > 25 45 K 0.33333333333333 0.16666666666667 0.12578774864102 39.098 > 29 46 K 0.83333333333333 0.16666666666667 0.12578774864102 39.098 > 29 47 K 0.33333333333333 0.66666666666667 0.12578774864102 39.098 > 29 48 K 0.83333333333333 0.66666666666667 0.12578774864102 39.098 > 29 49 K 0.16666666666667 0.33333333333333 0.05686717392773 39.098 > 33 50 K 0.66666666666667 0.33333333333333 0.05686717392773 39.098 > 33 51 K 0.16666666666667 0.83333333333333 0.05686717392773 39.098 > 33 52 K 0.66666666666667 0.83333333333333 0.05686717392773 39.098 > 33 53 K 0.16666666666667 0.33333333333333 0.27646615940560 39.098 > 37 54 K 0.66666666666667 0.33333333333333 0.27646615940560 39.098 > 37 55 K 0.16666666666667 0.83333333333333 0.27646615940560 39.098 > 37 56 K 0.66666666666667 0.83333333333333 0.27646615940560 39.098 > 37 57 K 0.33333333333333 0.16666666666667 0.54087891802565 39.098 > 25 58 K 0.83333333333333 0.16666666666667 0.54087891802565 39.098 > 25 59 K 0.33333333333333 0.66666666666667 0.54087891802565 39.098 > 25 60 K 0.83333333333333 0.66666666666667 0.54087891802565 39.098 > 25 61 K 0.16666666666667 0.33333333333333 0.45912108197435 39.098 > 29 62 K 0.66666666666667 0.33333333333333 0.45912108197435 39.098 > 29 63 K 0.16666666666667 0.83333333333333 0.45912108197435 39.098 > 29 64 K 0.66666666666667 0.83333333333333 0.45912108197435 39.098 > 29 65 K 0.00000000000000 0.00000000000000 0.39020050726106 39.098 > 33 66 K 0.50000000000000 0.00000000000000 0.39020050726106 39.098 > 33 67 K 0.00000000000000 0.50000000000000 0.39020050726106 39.098 > 33 68 K 0.50000000000000 0.50000000000000 0.39020050726106 39.098 > 33 69 K 0.00000000000000 0.00000000000000 0.60979949273894 39.098 > 37 70 K 0.50000000000000 0.00000000000000 0.60979949273894 39.098 > 37 71 K 0.00000000000000 0.50000000000000 0.60979949273894 39.098 > 37 72 K 0.50000000000000 0.50000000000000 0.60979949273894 39.098 > 37 73 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 73 74 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 73 75 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 73 76 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 73 77 Hg 0.33333333333333 0.16666666666667 0.33333333333333 200.590 > 73 78 Hg 0.83333333333333 0.16666666666667 0.33333333333333 200.590 > 73 79 Hg 0.33333333333333 0.66666666666667 0.33333333333333 200.590 > 73 80 Hg 0.83333333333333 0.66666666666667 0.33333333333333 200.590 > 73 81 Hg 0.16666666666667 0.33333333333333 0.66666666666667 200.590 > 73 82 Hg 0.66666666666667 0.33333333333333 0.66666666666667 200.590 > 73 83 Hg 0.16666666666667 0.83333333333333 0.66666666666667 200.590 > 73 84 Hg 0.66666666666667 0.83333333333333 0.66666666666667 200.590 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3375499 0.0000000 0.0000000 0.0000000 4.3375499 0.0000000 0.0000000 0.0000000 6.4726092 -------------------------- Born effective charges -------------------------- 1 P -1.5913107 -0.0000000 0.0000000 0.0000000 -1.5913107 0.0000000 0.0000000 0.0000000 -3.2754663 2 P -1.5913107 -0.0000000 0.0000000 0.0000000 -1.5913107 0.0000000 0.0000000 0.0000000 -3.2754663 3 K 0.8979466 0.0000000 0.0000000 0.0000000 0.8979466 0.0000000 0.0000000 0.0000000 1.4427628 4 K 0.8979466 0.0000000 0.0000000 0.0000000 0.8979466 0.0000000 0.0000000 0.0000000 1.4427628 5 K 1.0809509 0.0000000 0.0000000 0.0000000 1.0809509 0.0000000 0.0000000 0.0000000 0.6409639 6 K 1.0809509 0.0000000 0.0000000 0.0000000 1.0809509 0.0000000 0.0000000 0.0000000 0.6409639 7 Hg -0.7751736 -0.0000000 0.0000000 0.0000000 -0.7751736 0.0000000 0.0000000 0.0000000 2.3834791 ---------------------------------------------------------------------------- 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[ 25, 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[ 33, 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: 0.00000002 (zzz) 0.00000002 (zzz) 0.00000002 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:00:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:00:11]------------------------- Compiled with OpenMP support (max 48 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): [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.811670414993179 1.623318670968815 8.974945633333322 b -2.811670414993173 1.623318670968815 8.974945633333322 c 0.000000000000003 -3.246637341937636 8.974945633333322 Atomic positions (fractional): 1 P 0.08867453082152 0.08867453082153 0.08867453082152 30.974 2 P 0.91132546917848 0.91132546917848 0.91132546917848 30.974 3 K 0.20754558469231 0.20754558469232 0.20754558469231 39.098 4 K 0.79245441530769 0.79245441530769 0.79245441530769 39.098 5 K 0.39020050726106 0.39020050726106 0.39020050726106 39.098 6 K 0.60979949273894 0.60979949273894 0.60979949273894 39.098 7 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.246681659972705 0.000000000000000 0.000000000000000 b -5.623340829986352 9.739912025812902 0.000000000000000 c 0.000000000000000 0.000000000000000 26.924836899999995 Atomic positions (fractional): 1 P 0.16666666666667 0.33333333333333 0.75534119748819 30.974 > 1 2 P 0.66666666666667 0.33333333333333 0.75534119748819 30.974 > 1 3 P 0.16666666666667 0.83333333333333 0.75534119748819 30.974 > 1 4 P 0.66666666666667 0.83333333333333 0.75534119748819 30.974 > 1 5 P 0.00000000000000 0.00000000000000 0.91132546917848 30.974 > 5 6 P 0.50000000000000 0.00000000000000 0.91132546917848 30.974 > 5 7 P 0.00000000000000 0.50000000000000 0.91132546917848 30.974 > 5 8 P 0.50000000000000 0.50000000000000 0.91132546917848 30.974 > 5 9 P 0.00000000000000 0.00000000000000 0.08867453082153 30.974 > 1 10 P 0.50000000000000 0.00000000000000 0.08867453082153 30.974 > 1 11 P 0.00000000000000 0.50000000000000 0.08867453082153 30.974 > 1 12 P 0.50000000000000 0.50000000000000 0.08867453082153 30.974 > 1 13 P 0.33333333333333 0.16666666666667 0.24465880251181 30.974 > 5 14 P 0.83333333333333 0.16666666666667 0.24465880251181 30.974 > 5 15 P 0.33333333333333 0.66666666666667 0.24465880251181 30.974 > 5 16 P 0.83333333333333 0.66666666666667 0.24465880251181 30.974 > 5 17 P 0.33333333333333 0.16666666666667 0.42200786415486 30.974 > 1 18 P 0.83333333333333 0.16666666666667 0.42200786415486 30.974 > 1 19 P 0.33333333333333 0.66666666666667 0.42200786415486 30.974 > 1 20 P 0.83333333333333 0.66666666666667 0.42200786415486 30.974 > 1 21 P 0.16666666666667 0.33333333333333 0.57799213584514 30.974 > 5 22 P 0.66666666666667 0.33333333333333 0.57799213584514 30.974 > 5 23 P 0.16666666666667 0.83333333333333 0.57799213584514 30.974 > 5 24 P 0.66666666666667 0.83333333333333 0.57799213584514 30.974 > 5 25 K 0.16666666666667 0.33333333333333 0.87421225135898 39.098 > 25 26 K 0.66666666666667 0.33333333333333 0.87421225135898 39.098 > 25 27 K 0.16666666666667 0.83333333333333 0.87421225135898 39.098 > 25 28 K 0.66666666666667 0.83333333333333 0.87421225135898 39.098 > 25 29 K 0.00000000000000 0.00000000000000 0.79245441530769 39.098 > 29 30 K 0.50000000000000 0.00000000000000 0.79245441530769 39.098 > 29 31 K 0.00000000000000 0.50000000000000 0.79245441530769 39.098 > 29 32 K 0.50000000000000 0.50000000000000 0.79245441530769 39.098 > 29 33 K 0.33333333333333 0.16666666666667 0.72353384059439 39.098 > 33 34 K 0.83333333333333 0.16666666666667 0.72353384059439 39.098 > 33 35 K 0.33333333333333 0.66666666666667 0.72353384059439 39.098 > 33 36 K 0.83333333333333 0.66666666666667 0.72353384059439 39.098 > 33 37 K 0.33333333333333 0.16666666666667 0.94313282607227 39.098 > 37 38 K 0.83333333333333 0.16666666666667 0.94313282607227 39.098 > 37 39 K 0.33333333333333 0.66666666666667 0.94313282607227 39.098 > 37 40 K 0.83333333333333 0.66666666666667 0.94313282607227 39.098 > 37 41 K 0.00000000000000 0.00000000000000 0.20754558469231 39.098 > 25 42 K 0.50000000000000 0.00000000000000 0.20754558469231 39.098 > 25 43 K 0.00000000000000 0.50000000000000 0.20754558469231 39.098 > 25 44 K 0.50000000000000 0.50000000000000 0.20754558469231 39.098 > 25 45 K 0.33333333333333 0.16666666666667 0.12578774864102 39.098 > 29 46 K 0.83333333333333 0.16666666666667 0.12578774864102 39.098 > 29 47 K 0.33333333333333 0.66666666666667 0.12578774864102 39.098 > 29 48 K 0.83333333333333 0.66666666666667 0.12578774864102 39.098 > 29 49 K 0.16666666666667 0.33333333333333 0.05686717392773 39.098 > 33 50 K 0.66666666666667 0.33333333333333 0.05686717392773 39.098 > 33 51 K 0.16666666666667 0.83333333333333 0.05686717392773 39.098 > 33 52 K 0.66666666666667 0.83333333333333 0.05686717392773 39.098 > 33 53 K 0.16666666666667 0.33333333333333 0.27646615940560 39.098 > 37 54 K 0.66666666666667 0.33333333333333 0.27646615940560 39.098 > 37 55 K 0.16666666666667 0.83333333333333 0.27646615940560 39.098 > 37 56 K 0.66666666666667 0.83333333333333 0.27646615940560 39.098 > 37 57 K 0.33333333333333 0.16666666666667 0.54087891802565 39.098 > 25 58 K 0.83333333333333 0.16666666666667 0.54087891802565 39.098 > 25 59 K 0.33333333333333 0.66666666666667 0.54087891802565 39.098 > 25 60 K 0.83333333333333 0.66666666666667 0.54087891802565 39.098 > 25 61 K 0.16666666666667 0.33333333333333 0.45912108197435 39.098 > 29 62 K 0.66666666666667 0.33333333333333 0.45912108197435 39.098 > 29 63 K 0.16666666666667 0.83333333333333 0.45912108197435 39.098 > 29 64 K 0.66666666666667 0.83333333333333 0.45912108197435 39.098 > 29 65 K 0.00000000000000 0.00000000000000 0.39020050726106 39.098 > 33 66 K 0.50000000000000 0.00000000000000 0.39020050726106 39.098 > 33 67 K 0.00000000000000 0.50000000000000 0.39020050726106 39.098 > 33 68 K 0.50000000000000 0.50000000000000 0.39020050726106 39.098 > 33 69 K 0.00000000000000 0.00000000000000 0.60979949273894 39.098 > 37 70 K 0.50000000000000 0.00000000000000 0.60979949273894 39.098 > 37 71 K 0.00000000000000 0.50000000000000 0.60979949273894 39.098 > 37 72 K 0.50000000000000 0.50000000000000 0.60979949273894 39.098 > 37 73 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 73 74 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 73 75 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 73 76 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 73 77 Hg 0.33333333333333 0.16666666666667 0.33333333333333 200.590 > 73 78 Hg 0.83333333333333 0.16666666666667 0.33333333333333 200.590 > 73 79 Hg 0.33333333333333 0.66666666666667 0.33333333333333 200.590 > 73 80 Hg 0.83333333333333 0.66666666666667 0.33333333333333 200.590 > 73 81 Hg 0.16666666666667 0.33333333333333 0.66666666666667 200.590 > 73 82 Hg 0.66666666666667 0.33333333333333 0.66666666666667 200.590 > 73 83 Hg 0.16666666666667 0.83333333333333 0.66666666666667 200.590 > 73 84 Hg 0.66666666666667 0.83333333333333 0.66666666666667 200.590 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.3375499 0.0000000 0.0000000 0.0000000 4.3375499 0.0000000 0.0000000 0.0000000 6.4726092 -------------------------- Born effective charges -------------------------- 1 P -1.5913107 -0.0000000 0.0000000 0.0000000 -1.5913107 0.0000000 0.0000000 0.0000000 -3.2754663 2 P -1.5913107 -0.0000000 0.0000000 0.0000000 -1.5913107 0.0000000 0.0000000 0.0000000 -3.2754663 3 K 0.8979466 0.0000000 0.0000000 0.0000000 0.8979466 0.0000000 0.0000000 0.0000000 1.4427628 4 K 0.8979466 0.0000000 0.0000000 0.0000000 0.8979466 0.0000000 0.0000000 0.0000000 1.4427628 5 K 1.0809509 0.0000000 0.0000000 0.0000000 1.0809509 0.0000000 0.0000000 0.0000000 0.6409639 6 K 1.0809509 0.0000000 0.0000000 0.0000000 1.0809509 0.0000000 0.0000000 0.0000000 0.6409639 7 Hg -0.7751736 -0.0000000 0.0000000 0.0000000 -0.7751736 0.0000000 0.0000000 0.0000000 2.3834791 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (zzz) 0.00000002 (zzz) 0.00000002 (zzz) Max drift of fc2: -0.00000000 (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 ... [ 10 10 10 ] 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: 0.66, Number of G-points: 317, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/116) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 116 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 1.535 ( 0.000 0.000 0.000) 0.000 1.535 ( 0.000 0.000 0.000) 0.000 2.100 ( 0.000 0.000 0.000) 0.000 2.100 ( 0.000 0.000 0.000) 0.000 2.105 ( 0.000 0.000 0.000) 0.000 2.376 ( 0.000 0.000 0.000) 0.000 3.381 ( 0.000 0.000 0.000) 0.000 3.438 ( 0.000 0.000 0.000) 0.000 3.438 ( 0.000 0.000 0.000) 0.000 3.482 ( 0.000 0.000 0.000) 0.000 3.640 ( 0.000 0.000 0.000) 0.000 3.640 ( 0.000 0.000 0.000) 0.000 4.428 ( 0.000 0.000 0.000) 0.000 4.428 ( 0.000 0.000 0.000) 0.000 4.687 ( 0.000 0.000 0.000) 0.000 4.687 ( 0.000 0.000 0.000) 0.000 9.782 ( 0.000 0.000 0.000) 0.000 9.871 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/116) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.342 ( 11.957 6.903 14.245) 19.838 0.423 ( 16.352 9.441 4.831) 19.490 0.694 ( 26.646 15.384 0.704) 30.776 1.566 ( 3.954 2.283 -8.700) 9.825 1.660 ( 8.081 4.666 3.164) 9.853 2.040 ( -6.295 -3.634 -4.045) 8.319 2.158 ( 3.877 2.238 6.373) 7.788 2.164 ( 2.359 1.362 4.080) 4.906 2.560 ( 11.694 6.752 -1.737) 13.614 3.221 ( -8.469 -4.890 1.146) 9.846 3.368 ( -5.066 -2.925 -1.946) 6.165 3.481 ( -1.387 -0.801 4.769) 5.031 3.518 ( 1.521 0.878 -0.088) 1.758 3.636 ( -0.974 -0.563 1.242) 1.676 3.648 ( 0.780 0.450 0.835) 1.228 4.428 ( 0.153 0.088 -0.290) 0.340 4.456 ( 2.221 1.282 0.072) 2.565 4.700 ( 0.893 0.515 0.461) 1.129 5.625 ( 0.864 0.499 -25.681) 25.701 9.793 ( -3.516 -2.030 6.019) 7.261 9.889 ( -2.686 -1.550 20.909) 21.138 ======================= Grid point 2 (3/116) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 10.706 6.181 13.090) 18.005 0.791 ( 12.752 7.362 4.641) 15.439 1.199 ( 14.217 8.208 0.904) 16.441 1.661 ( 7.523 4.343 -12.152) 14.938 1.815 ( 2.534 1.463 2.132) 3.621 1.907 ( -2.916 -1.684 0.069) 3.368 2.322 ( 7.214 4.165 9.219) 12.425 2.329 ( 10.373 5.989 -0.822) 12.006 2.876 ( 15.009 8.665 -3.347) 17.651 3.036 ( -6.932 -4.002 3.510) 8.740 3.204 ( -7.741 -4.469 -2.699) 9.337 3.481 ( 0.573 0.331 -1.285) 1.445 3.501 ( -1.385 -0.800 2.038) 2.591 3.589 ( -3.484 -2.011 1.097) 4.169 3.678 ( 1.149 0.663 0.947) 1.630 4.437 ( 0.784 0.452 -0.366) 0.976 4.516 ( 2.151 1.242 1.349) 2.827 4.724 ( 0.808 0.467 0.651) 1.138 5.513 ( -4.151 -2.396 -13.523) 14.348 9.731 ( -1.898 -1.096 -3.471) 4.105 9.888 ( -3.212 -1.854 15.993) 16.417 ======================= Grid point 3 (4/116) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( 8.298 4.791 10.419) 14.155 1.043 ( 7.121 4.111 3.065) 8.775 1.362 ( 1.192 0.688 -0.037) 1.377 1.822 ( -2.615 -1.510 3.692) 4.770 1.841 ( 11.135 6.429 -9.909) 16.233 1.912 ( 3.069 1.772 -0.862) 3.647 2.547 ( 6.627 3.826 -4.041) 8.654 2.551 ( 8.694 5.019 9.401) 13.753 2.899 ( -4.035 -2.330 3.219) 5.664 2.991 ( -9.166 -5.292 -3.159) 11.046 3.224 ( 10.168 5.871 0.759) 11.766 3.438 ( -0.043 -0.025 -2.341) 2.341 3.482 ( -5.574 -3.218 0.178) 6.438 3.617 ( 9.328 5.385 0.823) 10.802 3.725 ( 3.954 2.283 -0.027) 4.566 4.459 ( 1.058 0.611 -0.281) 1.254 4.546 ( -0.713 -0.411 3.010) 3.120 4.739 ( 0.292 0.169 0.585) 0.675 5.330 ( -7.562 -4.366 -9.217) 12.696 9.685 ( -0.708 -0.409 -4.470) 4.544 9.859 ( -3.422 -1.976 11.256) 11.930 ======================= Grid point 4 (5/116) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( 4.436 2.561 5.831) 7.761 1.162 ( 2.689 1.552 1.098) 3.293 1.361 ( 0.179 0.103 -0.890) 0.913 1.744 ( -4.099 -2.367 2.967) 5.587 1.988 ( 2.600 1.501 -0.179) 3.007 2.096 ( 11.988 6.921 -5.562) 14.918 2.609 ( 1.202 0.694 -4.048) 4.279 2.726 ( -6.933 -4.003 8.204) 11.462 2.813 ( 5.110 2.951 -3.061) 6.648 2.841 ( -2.168 -1.252 2.716) 3.694 3.282 ( -1.557 -0.899 1.083) 2.099 3.336 ( -6.292 -3.633 -1.005) 7.335 3.496 ( 2.247 1.297 -2.402) 3.536 3.897 ( 11.833 6.832 4.008) 14.239 3.924 ( 11.725 6.770 -3.451) 13.972 4.480 ( 0.707 0.408 -0.142) 0.828 4.496 ( -4.452 -2.571 3.412) 6.171 4.744 ( -0.016 -0.009 0.340) 0.340 5.103 ( -8.464 -4.887 -5.865) 11.398 9.666 ( 0.262 0.151 -3.229) 3.243 9.817 ( -2.593 -1.497 6.284) 6.960 ======================= Grid point 5 (6/116) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( 0.000 0.000 -0.000) 0.000 1.194 ( 0.000 0.000 0.000) 0.000 1.369 ( 0.000 0.000 0.000) 0.000 1.692 ( 0.000 0.000 -0.000) 0.000 2.020 ( 0.000 0.000 0.000) 0.000 2.282 ( 0.000 0.000 -0.000) 0.000 2.568 ( 0.000 0.000 0.000) 0.000 2.613 ( 0.000 0.000 0.000) 0.000 2.817 ( 0.000 0.000 -0.000) 0.000 2.935 ( 0.000 0.000 0.000) 0.000 3.230 ( 0.000 0.000 -0.000) 0.000 3.261 ( 0.000 0.000 -0.000) 0.000 3.511 ( 0.000 0.000 0.000) 0.000 4.088 ( -0.000 -0.000 0.000) 0.000 4.093 ( 0.000 0.000 -0.000) 0.000 4.415 ( 0.000 0.000 0.000) 0.000 4.489 ( 0.000 0.000 0.000) 0.000 4.744 ( 0.000 0.000 0.000) 0.000 4.965 ( 0.000 0.000 -0.000) 0.000 9.665 ( 0.000 0.000 0.000) 0.000 9.795 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/116) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( -0.000 11.832 19.188) 22.543 0.400 ( -0.000 18.333 0.907) 18.355 0.740 ( -0.000 29.693 9.198) 31.085 1.581 ( 0.000 7.249 -9.887) 12.260 1.621 ( -0.000 7.886 0.353) 7.894 2.089 ( 0.000 -6.721 3.651) 7.648 2.110 ( -0.000 1.508 -1.484) 2.116 2.181 ( -0.000 2.597 6.415) 6.921 2.555 ( -0.000 13.289 -2.241) 13.476 3.212 ( 0.000 -10.193 -0.410) 10.202 3.395 ( 0.000 -4.814 2.843) 5.590 3.463 ( 0.000 -2.333 1.754) 2.919 3.555 ( -0.000 1.563 5.152) 5.384 3.618 ( 0.000 -1.668 -2.140) 2.713 3.639 ( 0.000 -0.161 -0.674) 0.693 4.429 ( -0.000 0.170 -0.084) 0.189 4.459 ( -0.000 2.363 0.432) 2.402 4.700 ( -0.000 1.050 0.556) 1.188 5.514 ( 0.000 10.484 -36.616) 38.088 9.809 ( 0.000 -5.256 2.550) 5.842 10.006 ( -0.000 -11.341 37.552) 39.227 ======================= Grid point 13 (8/116) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 6.732 9.281 16.022) 19.702 0.718 ( 10.561 13.285 4.704) 17.611 1.121 ( 7.916 17.469 5.028) 19.828 1.627 ( 1.478 10.081 -10.335) 14.513 1.790 ( 5.032 7.461 -0.755) 9.030 1.962 ( -5.211 -2.897 2.390) 6.423 2.145 ( 4.949 -1.436 4.735) 6.998 2.356 ( 7.481 9.349 1.271) 12.042 2.755 ( 8.309 12.944 -5.378) 16.295 3.066 ( -4.100 -9.489 0.881) 10.374 3.294 ( -5.586 -3.504 3.609) 7.517 3.462 ( -0.082 -1.261 -2.286) 2.612 3.554 ( -2.504 0.555 2.919) 3.886 3.581 ( 0.991 -3.179 1.085) 3.502 3.666 ( 1.291 -0.306 -0.990) 1.655 4.438 ( 0.236 0.694 -0.608) 0.952 4.494 ( 1.662 1.767 0.859) 2.573 4.719 ( 0.459 0.817 1.042) 1.401 5.476 ( -0.769 1.090 -20.031) 20.075 9.743 ( -2.050 -3.205 -0.218) 3.811 9.989 ( -3.387 -5.253 21.934) 22.807 ======================= Grid point 14 (9/116) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 7.178 6.380 13.397) 16.483 1.018 ( 6.920 9.650 5.260) 12.987 1.330 ( 3.128 2.737 0.681) 4.212 1.746 ( 3.082 6.791 -6.240) 9.724 1.841 ( 0.175 2.604 -4.824) 5.485 1.954 ( -0.781 6.898 3.970) 7.997 2.333 ( 12.771 0.459 4.617) 13.588 2.571 ( 4.898 8.289 -0.482) 9.640 2.902 ( -3.809 -7.602 2.512) 8.867 3.044 ( 9.827 6.187 -9.276) 14.862 3.190 ( -4.325 4.769 4.678) 7.958 3.405 ( -2.139 -3.642 -2.562) 4.940 3.551 ( 0.175 0.490 2.502) 2.555 3.593 ( 0.296 4.502 0.080) 4.513 3.671 ( 2.112 -1.696 0.740) 2.809 4.447 ( 0.541 0.512 -1.093) 1.322 4.542 ( 1.451 -0.482 2.150) 2.639 4.736 ( 0.331 0.070 1.402) 1.442 5.354 ( -4.620 -3.585 -12.186) 13.517 9.684 ( -1.395 -1.251 -2.017) 2.753 9.946 ( -3.895 -3.585 14.251) 15.203 ======================= Grid point 15 (10/116) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 4.678 4.209 8.466) 10.549 1.189 ( 1.136 6.537 4.505) 8.020 1.354 ( 0.211 -0.501 -0.486) 0.729 1.773 ( -0.981 -3.172 1.198) 3.529 1.894 ( 4.815 1.479 -4.083) 6.484 2.080 ( 2.236 13.379 -1.188) 13.616 2.535 ( 6.809 0.080 -2.385) 7.215 2.699 ( 4.994 0.945 -1.779) 5.385 2.799 ( -1.985 -3.365 6.263) 7.381 2.989 ( -9.174 2.081 2.562) 9.750 3.279 ( -1.642 -3.696 -2.855) 4.951 3.386 ( 2.038 4.236 -3.219) 5.697 3.532 ( -2.340 4.261 -0.659) 4.906 3.733 ( 9.524 5.449 -6.464) 12.735 3.810 ( 10.152 5.592 8.188) 14.191 4.459 ( 1.168 -0.449 -1.101) 1.667 4.529 ( -1.779 -3.676 2.788) 4.945 4.745 ( 0.192 -0.145 1.604) 1.622 5.159 ( -7.120 -5.935 -7.704) 12.053 9.656 ( -0.225 0.022 -2.047) 2.059 9.886 ( -3.950 -2.643 8.953) 10.136 ======================= Grid point 16 (11/116) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 0.628 2.875 3.108) 4.280 1.236 ( -2.435 3.137 2.346) 4.612 1.364 ( 0.803 0.602 -0.244) 1.033 1.708 ( -2.337 -2.173 1.324) 3.455 1.962 ( 3.782 -2.213 -1.352) 4.586 2.259 ( 3.948 8.239 -2.075) 9.369 2.592 ( 2.621 0.653 -2.178) 3.470 2.659 ( -3.827 -2.021 -2.501) 4.999 2.846 ( 0.302 -1.594 3.450) 3.812 2.905 ( -4.095 5.508 3.916) 7.902 3.195 ( 0.513 -4.925 -2.159) 5.402 3.371 ( -5.087 5.363 0.002) 7.392 3.554 ( -1.651 4.619 -0.119) 4.907 3.960 ( 10.263 3.870 -10.785) 15.383 4.076 ( 7.451 2.730 8.672) 11.755 4.431 ( -3.871 -5.237 1.789) 6.753 4.469 ( 1.219 -1.169 -0.461) 1.750 4.756 ( 0.014 0.886 1.154) 1.454 4.963 ( -3.798 -5.204 -2.997) 7.105 9.658 ( 0.636 0.566 -0.958) 1.282 9.826 ( -2.951 -1.410 4.231) 5.348 ======================= Grid point 17 (12/116) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( -5.409 -0.502 -0.614) 5.467 1.223 ( -2.788 2.650 -0.462) 3.874 1.369 ( -0.527 -0.305 0.528) 0.806 1.695 ( 1.781 0.847 -0.961) 2.193 1.971 ( 0.835 -3.487 0.175) 3.590 2.277 ( -7.034 0.424 1.126) 7.136 2.610 ( 0.426 -0.679 0.833) 1.156 2.676 ( 3.440 4.974 0.267) 6.054 2.812 ( -2.567 -6.138 -2.284) 7.035 2.864 ( -2.735 5.657 -3.118) 7.015 3.226 ( 4.725 -0.832 3.293) 5.819 3.370 ( -2.433 7.772 -0.142) 8.145 3.561 ( -2.382 3.400 1.187) 4.318 3.958 ( -5.876 -4.652 -11.149) 13.434 4.076 ( -8.601 -7.134 9.065) 14.389 4.405 ( 5.119 0.064 -2.539) 5.715 4.473 ( 0.656 -1.096 -0.017) 1.278 4.748 ( -0.975 -0.347 -0.143) 1.045 4.999 ( 8.821 1.941 3.232) 9.593 9.676 ( 0.548 0.302 1.848) 1.951 9.791 ( -0.632 0.126 -1.424) 1.563 ======================= Grid point 18 (13/116) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( -8.989 -2.914 -4.194) 10.338 1.156 ( -7.002 1.327 -1.807) 7.353 1.361 ( 0.068 -0.734 0.712) 1.024 1.754 ( 3.350 0.979 -2.179) 4.114 1.931 ( -1.722 -2.921 2.431) 4.172 2.113 ( -12.906 3.474 4.677) 14.160 2.539 ( -7.030 -9.233 -3.013) 11.990 2.674 ( -2.624 1.816 -3.514) 4.747 2.776 ( 5.158 -2.566 0.748) 5.810 2.965 ( 4.633 8.176 -1.451) 9.509 3.316 ( 1.776 2.221 3.696) 4.663 3.399 ( -2.997 2.103 -1.277) 3.877 3.542 ( -3.043 2.662 0.991) 4.163 3.709 ( -8.069 -4.819 -7.989) 12.335 3.815 ( -11.561 -7.969 6.901) 15.646 4.466 ( 0.089 -0.599 0.200) 0.638 4.496 ( 3.805 0.257 -3.070) 4.896 4.734 ( 0.049 -0.802 -0.179) 0.823 5.232 ( 10.776 3.212 4.999) 12.305 9.699 ( 0.378 0.052 5.524) 5.537 9.792 ( 1.587 0.969 -7.445) 7.674 ======================= Grid point 19 (14/116) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( -11.891 -3.157 -4.723) 13.179 0.977 ( -12.603 -0.670 -2.160) 12.805 1.327 ( -4.732 -1.710 0.157) 5.034 1.783 ( -0.424 -0.603 0.096) 0.743 1.898 ( -0.262 -0.201 2.994) 3.013 1.948 ( -13.735 6.075 5.237) 15.905 2.263 ( -6.667 -11.542 -7.475) 15.282 2.572 ( -10.841 1.095 -0.307) 10.900 2.884 ( 8.771 -0.497 -0.725) 8.815 3.124 ( -4.407 3.738 -7.258) 9.277 3.138 ( -7.323 -2.011 7.213) 10.474 3.432 ( 4.427 -0.101 1.937) 4.833 3.526 ( -1.496 -0.717 -1.035) 1.956 3.589 ( -3.234 2.378 -0.500) 4.045 3.670 ( -0.113 -2.603 0.340) 2.628 4.456 ( -0.961 0.220 0.399) 1.063 4.520 ( 0.170 -0.800 -1.656) 1.847 4.727 ( -0.197 -0.526 -0.197) 0.595 5.453 ( 8.734 1.861 4.652) 10.069 9.734 ( 0.790 0.111 6.982) 7.028 9.803 ( 2.372 0.731 -10.226) 10.523 ======================= Grid point 20 (15/116) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( -13.926 -0.000 0.000) 13.926 0.695 ( -17.380 -0.000 0.000) 17.380 1.093 ( -20.716 -0.000 0.000) 20.716 1.735 ( -5.036 -0.000 0.000) 5.036 1.741 ( -11.820 -0.000 0.000) 11.820 1.959 ( 5.265 0.000 -0.000) 5.265 2.112 ( -1.415 -0.000 0.000) 1.415 2.348 ( -13.248 -0.000 0.000) 13.248 2.789 ( -16.660 -0.000 0.000) 16.660 3.062 ( 10.289 0.000 -0.000) 10.289 3.270 ( 6.995 0.000 -0.000) 6.995 3.480 ( 0.426 0.000 -0.000) 0.426 3.529 ( 0.131 0.000 -0.000) 0.131 3.575 ( 2.355 0.000 -0.000) 2.355 3.672 ( -0.235 -0.000 0.000) 0.235 4.441 ( -0.893 -0.000 0.000) 0.893 4.489 ( -2.193 -0.000 0.000) 2.193 4.713 ( -0.882 -0.000 0.000) 0.882 5.606 ( 6.001 0.000 -0.000) 6.001 9.765 ( 0.734 0.000 -0.000) 0.734 9.825 ( 2.286 0.000 -0.000) 2.286 ======================= Grid point 23 (16/116) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( -0.000 14.810 1.128) 14.852 0.763 ( -0.000 11.091 17.173) 20.443 1.255 ( -0.000 12.805 4.914) 13.715 1.678 ( -0.000 7.139 -4.022) 8.194 1.841 ( -0.000 13.165 -1.016) 13.204 2.006 ( -0.000 -3.269 4.761) 5.775 2.137 ( -0.000 2.340 -1.913) 3.022 2.349 ( -0.000 11.111 0.662) 11.130 2.785 ( -0.000 9.744 -8.756) 13.100 3.022 ( 0.000 -7.134 1.782) 7.353 3.299 ( 0.000 -7.219 5.197) 8.895 3.486 ( -0.000 3.587 0.869) 3.691 3.537 ( 0.000 -3.928 -3.460) 5.234 3.547 ( -0.000 -1.737 2.335) 2.910 3.670 ( -0.000 2.642 0.133) 2.645 4.431 ( 0.000 0.299 -0.832) 0.884 4.503 ( -0.000 1.071 0.456) 1.164 4.734 ( -0.000 1.430 1.490) 2.065 5.429 ( 0.000 0.675 -17.054) 17.067 9.726 ( 0.000 -3.478 0.128) 3.480 10.036 ( -0.000 -6.530 19.853) 20.899 ======================= Grid point 24 (17/116) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 3.432 9.559 9.747) 14.077 1.008 ( 7.068 10.335 7.486) 14.587 1.351 ( -0.343 4.218 1.411) 4.461 1.739 ( 1.683 1.515 -0.401) 2.299 1.913 ( -5.539 4.208 -5.630) 8.949 2.049 ( 3.346 12.049 1.202) 12.562 2.197 ( 5.522 2.417 5.982) 8.492 2.550 ( 5.472 9.294 -1.210) 10.853 2.864 ( 4.352 -1.463 -5.873) 7.455 2.947 ( -0.826 1.963 -2.843) 3.552 3.251 ( 0.059 -4.905 3.491) 6.020 3.448 ( -1.450 -0.098 -0.082) 1.455 3.534 ( 2.166 -2.570 -2.118) 3.972 3.596 ( -0.624 3.372 2.922) 4.505 3.686 ( -0.829 6.136 0.462) 6.209 4.438 ( 0.486 0.036 -1.496) 1.574 4.516 ( 1.014 -0.878 1.354) 1.906 4.750 ( -0.511 1.012 1.938) 2.246 5.341 ( -2.732 -3.028 -11.943) 12.620 9.686 ( -0.957 -1.888 -0.460) 2.166 10.015 ( -2.518 -5.088 14.692) 15.751 ======================= Grid point 25 (18/116) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 3.672 6.240 8.228) 10.960 1.234 ( 4.845 6.567 6.392) 10.366 1.360 ( -1.571 0.995 0.808) 2.027 1.752 ( 0.589 -1.971 -0.397) 2.095 1.861 ( -1.153 2.442 -4.430) 5.188 2.209 ( 0.332 12.978 -1.132) 13.032 2.396 ( 8.212 1.805 3.040) 8.940 2.646 ( 1.516 1.316 -3.826) 4.321 2.810 ( -0.696 -3.249 5.569) 6.485 3.055 ( 3.111 -1.399 -0.325) 3.426 3.255 ( 3.413 3.354 -6.398) 7.989 3.432 ( -4.513 6.047 -2.152) 7.846 3.552 ( 2.164 -0.540 -1.473) 2.673 3.614 ( 5.543 -1.602 1.016) 5.858 3.814 ( 2.058 12.627 3.602) 13.291 4.433 ( 0.273 -0.723 -1.659) 1.830 4.514 ( -0.051 -3.774 2.151) 4.344 4.754 ( -0.538 0.263 2.388) 2.462 5.182 ( -5.582 -5.984 -7.931) 11.396 9.657 ( -0.593 -0.320 -0.689) 0.964 9.959 ( -3.705 -3.618 9.838) 11.118 ======================= Grid point 26 (19/116) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 1.653 4.149 4.100) 6.063 1.337 ( -3.185 2.583 2.721) 4.921 1.351 ( 1.631 1.332 2.383) 3.180 1.727 ( -1.401 -1.212 0.874) 2.048 1.878 ( 2.615 -0.087 -2.850) 3.869 2.322 ( -1.011 9.585 -1.607) 9.771 2.482 ( 5.411 -4.528 -1.123) 7.145 2.652 ( -0.113 0.963 -3.272) 3.412 2.855 ( 1.426 0.617 5.181) 5.409 3.051 ( 2.059 -1.927 4.090) 4.968 3.216 ( -10.313 5.565 -4.537) 12.566 3.461 ( 0.557 3.866 -1.323) 4.124 3.608 ( 2.137 2.502 1.090) 3.466 3.765 ( 10.533 3.355 -8.681) 14.056 4.018 ( 5.778 7.746 5.466) 11.103 4.429 ( 0.921 -1.190 -1.203) 1.927 4.445 ( -2.771 -5.622 2.562) 6.771 4.760 ( 0.408 0.060 2.156) 2.195 4.978 ( -6.275 -7.086 -4.597) 10.522 9.653 ( 0.205 0.515 -0.457) 0.719 9.889 ( -3.862 -2.162 5.657) 7.182 ======================= Grid point 27 (20/116) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( -3.533 2.648 1.731) 4.742 1.289 ( -2.928 1.161 0.084) 3.151 1.373 ( -0.074 -0.128 0.529) 0.549 1.699 ( -1.244 0.603 1.425) 1.986 1.910 ( 2.267 -1.468 -1.025) 2.889 2.351 ( -1.169 3.294 -2.310) 4.189 2.538 ( 5.251 -6.341 0.382) 8.242 2.654 ( -0.093 2.933 -0.029) 2.935 2.853 ( -2.567 1.076 1.395) 3.113 3.034 ( -7.066 -0.766 -6.224) 9.447 3.175 ( 1.198 9.424 6.183) 11.335 3.490 ( -1.934 5.167 -0.228) 5.522 3.630 ( -1.806 -0.139 0.872) 2.010 3.918 ( 4.886 0.946 -9.331) 10.575 4.129 ( -1.114 -2.169 4.775) 5.361 4.348 ( -1.434 -2.798 0.412) 3.171 4.440 ( 1.441 -1.371 0.628) 2.086 4.769 ( -2.102 -1.212 -0.671) 2.517 4.873 ( 5.510 -1.650 0.944) 5.829 9.669 ( 0.894 0.559 0.165) 1.067 9.826 ( -3.029 -0.799 2.049) 3.743 ======================= Grid point 28 (21/116) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( -8.859 -0.731 -0.595) 8.909 1.272 ( -4.108 1.993 -0.705) 4.620 1.360 ( -0.617 -0.795 0.475) 1.113 1.717 ( 1.578 1.268 -0.051) 2.025 1.917 ( 0.632 -1.630 0.390) 1.792 2.336 ( -5.244 4.663 -0.068) 7.018 2.520 ( 0.638 -7.913 1.587) 8.096 2.701 ( 1.764 0.014 0.532) 1.843 2.757 ( -8.101 1.164 -2.859) 8.670 2.971 ( 1.402 3.416 -2.566) 4.496 3.323 ( 1.916 8.245 4.673) 9.669 3.495 ( -2.263 1.955 1.212) 3.227 3.560 ( -1.421 -5.466 -2.143) 6.041 3.851 ( -9.994 4.789 -8.626) 14.043 3.961 ( -10.940 -9.323 7.362) 16.149 4.387 ( 5.887 -0.108 -1.501) 6.077 4.458 ( 1.252 -0.390 0.171) 1.322 4.726 ( -0.395 -1.025 -0.225) 1.121 5.061 ( 12.027 1.312 1.801) 12.232 9.697 ( 1.466 0.201 1.475) 2.089 9.782 ( -1.664 0.061 -1.217) 2.062 ======================= Grid point 29 (22/116) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( -11.138 -0.000 0.000) 11.138 1.166 ( -8.708 -0.000 0.000) 8.708 1.352 ( -0.165 -0.000 0.000) 0.165 1.760 ( 2.099 0.000 -0.000) 2.099 1.910 ( -0.525 -0.000 0.000) 0.525 2.266 ( -6.539 -0.000 0.000) 6.539 2.320 ( -15.405 -0.000 0.000) 15.405 2.699 ( -2.819 -0.000 0.000) 2.819 2.739 ( 5.603 0.000 -0.000) 5.603 3.053 ( 4.956 0.000 -0.000) 4.956 3.398 ( 0.277 0.000 -0.000) 0.277 3.422 ( -11.335 -0.000 0.000) 11.335 3.508 ( 1.124 0.000 -0.000) 1.124 3.670 ( -6.451 -0.000 0.000) 6.451 3.735 ( -9.358 -0.000 0.000) 9.358 4.468 ( 0.013 0.000 -0.000) 0.013 4.477 ( 3.828 0.000 -0.000) 3.828 4.721 ( 0.258 0.000 -0.000) 0.258 5.287 ( 11.562 0.000 -0.000) 11.562 9.737 ( 2.318 0.000 -0.000) 2.318 9.757 ( -0.661 -0.000 0.000) 0.661 ======================= Grid point 34 (23/116) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( -0.000 10.019 1.732) 10.168 1.086 ( -0.000 8.994 12.612) 15.490 1.400 ( -0.000 2.579 1.630) 3.051 1.721 ( 0.000 -2.124 1.329) 2.505 2.025 ( -0.000 0.230 3.579) 3.586 2.096 ( -0.000 13.120 -12.424) 18.069 2.197 ( -0.000 3.947 7.638) 8.598 2.610 ( -0.000 8.100 0.565) 8.119 2.794 ( 0.000 1.077 -3.720) 3.873 2.987 ( -0.000 5.424 -6.250) 8.276 3.182 ( 0.000 -8.238 6.182) 10.300 3.420 ( 0.000 -4.564 -3.482) 5.741 3.452 ( 0.000 -2.102 -0.546) 2.172 3.681 ( -0.000 1.934 1.052) 2.202 3.805 ( -0.000 15.023 1.692) 15.118 4.426 ( 0.000 0.057 -1.489) 1.490 4.498 ( 0.000 -2.148 1.496) 2.618 4.776 ( -0.000 1.265 1.986) 2.355 5.289 ( 0.000 -4.600 -9.718) 10.752 9.675 ( 0.000 -1.425 -0.036) 1.426 10.035 ( -0.000 -5.040 12.357) 13.345 ======================= Grid point 35 (24/116) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( 2.690 6.501 3.508) 7.862 1.236 ( 3.199 5.265 6.731) 9.125 1.419 ( -1.290 2.539 3.269) 4.336 1.711 ( 1.094 -2.141 1.246) 2.708 1.943 ( -5.975 1.760 -2.973) 6.902 2.230 ( 5.571 3.805 -4.483) 8.100 2.356 ( 5.237 10.087 3.657) 11.939 2.636 ( 0.151 0.214 -2.640) 2.653 2.797 ( -0.349 -4.233 2.571) 4.965 3.003 ( -1.224 0.750 2.044) 2.498 3.209 ( 4.832 5.704 -4.936) 8.958 3.417 ( 5.794 -1.774 -3.035) 6.777 3.476 ( 3.906 -1.169 0.865) 4.167 3.640 ( -5.325 0.909 -0.015) 5.402 3.964 ( -0.693 14.766 0.852) 14.806 4.421 ( -0.071 -0.263 -1.399) 1.425 4.483 ( 0.158 -3.023 2.824) 4.140 4.785 ( -1.048 0.845 1.999) 2.410 5.169 ( -3.280 -6.746 -7.055) 10.297 9.661 ( -0.360 -0.401 -0.017) 0.540 10.008 ( -2.135 -3.838 8.761) 9.800 ======================= Grid point 36 (25/116) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 2.224 3.289 2.836) 4.879 1.317 ( 1.970 -0.270 0.422) 2.032 1.443 ( -2.185 3.249 5.933) 7.108 1.735 ( 1.479 1.390 1.048) 2.284 1.867 ( -2.566 0.587 -2.896) 3.914 2.327 ( 5.237 -2.089 -0.819) 5.698 2.474 ( -4.081 7.596 -3.167) 9.186 2.653 ( 1.240 1.911 -2.360) 3.280 2.802 ( 5.560 -2.059 5.112) 7.828 2.975 ( 1.068 -5.592 2.333) 6.153 3.365 ( 4.570 7.335 -1.469) 8.766 3.511 ( -5.187 3.242 -1.231) 6.240 3.526 ( 7.132 2.045 -6.296) 9.731 3.615 ( 5.799 0.010 1.760) 6.060 4.077 ( 0.025 8.224 0.510) 8.240 4.415 ( -0.235 0.550 -0.439) 0.742 4.448 ( -1.970 -2.827 2.957) 4.541 4.775 ( -1.245 0.202 1.863) 2.250 4.992 ( -5.425 -7.652 -4.567) 10.432 9.657 ( -0.113 0.281 -0.011) 0.303 9.952 ( -3.370 -2.258 5.060) 6.486 ======================= Grid point 37 (26/116) ======================= q-point: ( 0.60 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( 0.876 0.551 0.452) 1.129 1.347 ( 1.256 0.966 -0.693) 1.729 1.417 ( -4.583 0.257 3.222) 5.608 1.754 ( -2.767 1.755 1.647) 3.667 1.860 ( 2.367 0.091 -1.541) 2.826 2.362 ( 3.162 -3.447 -1.500) 4.912 2.442 ( -2.468 2.420 -0.718) 3.530 2.685 ( 0.408 1.937 -0.096) 1.981 2.891 ( 1.502 1.428 1.313) 2.454 2.969 ( 2.806 -4.589 -0.084) 5.379 3.425 ( -7.023 12.178 0.105) 14.058 3.517 ( 2.840 1.579 0.180) 3.254 3.613 ( 0.585 -5.102 2.434) 5.683 3.743 ( 10.705 1.123 -6.566) 12.609 4.148 ( 1.236 1.869 1.153) 2.520 4.376 ( -3.208 -1.397 0.242) 3.508 4.424 ( -0.755 0.602 1.619) 1.886 4.774 ( 0.666 0.200 0.961) 1.186 4.819 ( -3.660 -4.892 -1.912) 6.402 9.662 ( 0.385 0.320 0.020) 0.501 9.886 ( -3.626 -0.824 1.950) 4.199 ======================= Grid point 38 (27/116) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( -4.923 -0.000 0.000) 4.923 1.335 ( -3.052 -0.000 0.000) 3.052 1.365 ( -0.129 -0.000 0.000) 0.129 1.722 ( -1.345 -0.000 0.000) 1.345 1.893 ( 1.273 0.000 -0.000) 1.273 2.397 ( 1.646 0.000 -0.000) 1.646 2.435 ( 1.460 0.000 -0.000) 1.460 2.692 ( -0.380 -0.000 0.000) 0.380 2.903 ( -5.312 -0.000 0.000) 5.312 2.947 ( 1.467 0.000 -0.000) 1.467 3.460 ( -3.129 -0.000 0.000) 3.129 3.479 ( -3.414 -0.000 0.000) 3.414 3.554 ( -0.191 -0.000 0.000) 0.191 3.914 ( 5.782 0.000 -0.000) 5.782 4.106 ( -7.900 -0.000 0.000) 7.900 4.324 ( -0.508 -0.000 0.000) 0.508 4.429 ( 1.285 0.000 -0.000) 1.285 4.735 ( -1.694 -0.000 0.000) 1.694 4.875 ( 8.830 0.000 -0.000) 8.830 9.676 ( 1.012 0.000 -0.000) 1.012 9.825 ( -3.061 -0.000 0.000) 3.061 ======================= Grid point 45 (28/116) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( -0.000 5.015 1.679) 5.288 1.270 ( -0.000 2.016 3.101) 3.699 1.477 ( -0.000 3.828 4.926) 6.238 1.691 ( -0.000 -1.153 2.429) 2.689 2.025 ( 0.000 -1.551 0.555) 1.648 2.157 ( 0.000 3.716 -8.132) 8.941 2.421 ( -0.000 9.604 3.781) 10.321 2.606 ( 0.000 -1.853 -3.266) 3.755 2.764 ( 0.000 -3.841 0.605) 3.888 3.054 ( 0.000 -7.712 4.367) 8.863 3.218 ( -0.000 14.809 -1.944) 14.936 3.317 ( 0.000 -3.024 -1.997) 3.623 3.434 ( -0.000 0.235 -0.128) 0.268 3.693 ( 0.000 0.730 -1.689) 1.839 4.100 ( -0.000 9.174 -1.435) 9.285 4.416 ( 0.000 -0.052 -1.114) 1.115 4.486 ( -0.000 1.291 4.716) 4.890 4.810 ( -0.000 0.695 1.363) 1.530 5.101 ( 0.000 -7.693 -5.553) 9.488 9.662 ( 0.000 -0.130 0.130) 0.184 10.020 ( -0.000 -2.992 6.170) 6.857 ======================= Grid point 46 (29/116) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 1.942 2.335 1.122) 3.238 1.288 ( 0.702 -0.696 0.216) 1.012 1.524 ( -1.304 2.781 4.084) 5.110 1.714 ( 2.391 0.845 1.229) 2.818 1.939 ( -5.331 -0.265 -1.262) 5.485 2.225 ( 4.327 -0.373 -2.132) 4.838 2.559 ( 3.592 6.606 -1.467) 7.661 2.620 ( 3.451 2.178 -2.294) 4.682 2.715 ( -0.671 -5.148 2.580) 5.797 2.951 ( -3.059 -4.263 2.882) 5.986 3.313 ( 4.092 0.291 0.228) 4.108 3.425 ( 5.573 6.277 -4.728) 9.634 3.476 ( 5.146 -0.821 2.345) 5.715 3.664 ( -3.365 1.973 -1.133) 4.062 4.136 ( -0.984 1.575 -1.277) 2.254 4.416 ( 0.273 -0.084 -0.604) 0.668 4.517 ( -2.541 4.340 3.778) 6.290 4.809 ( -1.135 0.415 0.860) 1.483 4.978 ( -3.170 -6.573 -3.383) 8.044 9.661 ( -0.113 0.100 0.081) 0.171 9.996 ( -1.926 -1.474 2.954) 3.822 ======================= Grid point 47 (30/116) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( 0.721 0.000 -0.000) 0.721 1.310 ( 2.722 0.000 -0.000) 2.722 1.501 ( -3.455 -0.000 0.000) 3.455 1.792 ( 4.285 0.000 -0.000) 4.285 1.844 ( -4.763 -0.000 0.000) 4.763 2.276 ( 3.205 0.000 -0.000) 3.205 2.561 ( -7.514 -0.000 0.000) 7.514 2.659 ( 3.493 0.000 -0.000) 3.493 2.802 ( 8.491 0.000 -0.000) 8.491 2.917 ( 0.749 0.000 -0.000) 0.749 3.424 ( 6.937 0.000 -0.000) 6.937 3.533 ( 5.909 0.000 -0.000) 5.909 3.566 ( 2.315 0.000 -0.000) 2.315 3.624 ( -1.869 -0.000 0.000) 1.869 4.129 ( 0.704 0.000 -0.000) 0.704 4.408 ( -1.091 -0.000 0.000) 1.091 4.489 ( -3.864 -0.000 0.000) 3.864 4.789 ( -1.448 -0.000 0.000) 1.448 4.860 ( -4.612 -0.000 0.000) 4.612 9.661 ( 0.020 0.000 -0.000) 0.020 9.947 ( -3.202 -0.000 0.000) 3.202 ======================= Grid point 58 (31/116) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( -0.000 0.000 0.000) 0.000 1.280 ( -0.000 0.000 0.000) 0.000 1.563 ( -0.000 0.000 0.000) 0.000 1.693 ( -0.000 0.000 0.000) 0.000 2.001 ( -0.000 0.000 0.000) 0.000 2.164 ( -0.000 0.000 -0.000) 0.000 2.555 ( -0.000 0.000 0.000) 0.000 2.570 ( -0.000 0.000 0.000) 0.000 2.717 ( -0.000 0.000 0.000) 0.000 2.973 ( -0.000 0.000 0.000) 0.000 3.277 ( -0.000 0.000 0.000) 0.000 3.389 ( 0.000 -0.000 0.000) 0.000 3.433 ( -0.000 0.000 0.000) 0.000 3.699 ( -0.000 0.000 0.000) 0.000 4.149 ( -0.000 0.000 0.000) 0.000 4.410 ( -0.000 0.000 0.000) 0.000 4.583 ( -0.000 0.000 0.000) 0.000 4.823 ( -0.000 0.000 -0.000) 0.000 4.962 ( -0.000 0.000 -0.000) 0.000 9.663 ( -0.000 0.000 0.000) 0.000 10.011 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 116 (32/116) ======================= q-point: ( 0.10 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.164 ( -0.000 0.000 14.815) 14.815 0.164 ( -0.000 0.000 14.815) 14.815 0.442 ( -0.000 0.000 38.856) 38.856 1.486 ( 0.000 0.000 -8.187) 8.187 1.486 ( 0.000 -0.000 -8.187) 8.187 2.128 ( -0.000 0.000 4.593) 4.593 2.128 ( -0.000 0.000 4.593) 4.593 2.302 ( -0.000 0.000 0.208) 0.208 2.374 ( 0.000 -0.000 -0.266) 0.266 3.382 ( -0.000 0.000 0.289) 0.289 3.440 ( 0.000 0.000 0.436) 0.436 3.440 ( -0.000 -0.000 0.436) 0.436 3.638 ( 0.000 -0.000 -0.463) 0.463 3.638 ( -0.000 0.000 -0.463) 0.463 3.794 ( 0.000 -0.000 -5.393) 5.393 4.426 ( 0.000 -0.000 -0.233) 0.233 4.426 ( 0.000 0.000 -0.233) 0.233 4.692 ( -0.000 0.000 0.886) 0.886 4.692 ( -0.000 0.000 0.886) 0.886 9.879 ( -0.000 0.000 1.355) 1.355 10.764 ( 0.000 -0.000 -0.535) 0.535 ======================= Grid point 117 (33/116) ======================= q-point: ( 0.20 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( 14.874 8.588 9.150) 19.460 0.553 ( 12.806 7.394 15.388) 21.341 0.787 ( 18.374 10.608 18.543) 28.178 1.444 ( 2.595 1.498 -12.557) 12.909 1.642 ( 10.411 6.011 -5.775) 13.336 2.033 ( -5.317 -3.070 2.630) 6.679 2.222 ( -1.907 -1.101 4.869) 5.344 2.234 ( 4.995 2.884 6.612) 8.774 2.527 ( 10.766 6.216 -3.344) 12.874 3.237 ( -7.599 -4.387 1.639) 8.926 3.354 ( -5.587 -3.225 -0.621) 6.481 3.488 ( -2.112 -1.219 -0.956) 2.619 3.578 ( -1.779 -1.027 5.289) 5.675 3.645 ( -0.740 -0.427 0.230) 0.884 3.656 ( 0.602 0.348 0.477) 0.843 4.423 ( 0.077 0.044 -0.455) 0.463 4.460 ( 2.468 1.425 0.465) 2.888 4.710 ( 0.921 0.532 1.196) 1.600 5.226 ( 17.018 9.825 -32.741) 38.185 9.823 ( -4.677 -2.701 2.012) 5.764 10.275 ( -18.300 -10.566 31.291) 37.758 ======================= Grid point 118 (34/116) ======================= q-point: ( 0.30 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( 8.277 4.779 18.518) 20.839 0.856 ( 11.639 6.720 6.884) 15.101 1.231 ( 12.163 7.023 4.929) 14.885 1.523 ( 8.141 4.700 -12.319) 15.496 1.791 ( 2.930 1.692 -3.566) 4.916 1.954 ( -2.356 -1.360 5.800) 6.406 2.321 ( 8.530 4.925 -0.710) 9.875 2.408 ( 7.503 4.332 5.787) 10.419 2.815 ( 14.552 8.401 -6.996) 18.201 3.076 ( -5.914 -3.415 3.427) 7.641 3.188 ( -7.992 -4.614 -0.051) 9.228 3.451 ( -0.188 -0.109 -2.698) 2.707 3.546 ( -1.345 -0.777 3.739) 4.049 3.594 ( -3.581 -2.068 -0.209) 4.140 3.688 ( 1.067 0.616 0.759) 1.447 4.431 ( 0.769 0.444 -0.715) 1.140 4.533 ( 2.851 1.646 1.641) 3.679 4.736 ( 0.745 0.430 1.395) 1.639 5.315 ( 1.408 0.813 -19.422) 19.490 9.720 ( -3.767 -2.175 0.930) 4.448 10.095 ( -7.796 -4.501 18.882) 20.918 ======================= Grid point 119 (35/116) ======================= q-point: ( 0.40 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 5.757 3.324 3.699) 7.608 1.083 ( 5.475 3.161 14.686) 15.989 1.363 ( 0.205 0.118 0.150) 0.280 1.740 ( 12.933 7.467 -8.027) 16.954 1.840 ( 0.320 0.185 0.153) 0.400 1.931 ( 0.093 0.054 3.771) 3.773 2.498 ( 5.479 3.163 -4.404) 7.708 2.619 ( 8.534 4.927 2.295) 10.118 2.929 ( -3.192 -1.843 2.052) 4.218 2.986 ( -9.181 -5.301 2.631) 10.923 3.192 ( 12.910 7.454 -5.862) 16.018 3.421 ( -1.340 -0.774 -0.645) 1.677 3.478 ( -5.871 -3.390 -1.030) 6.857 3.617 ( 6.382 3.685 -1.262) 7.477 3.752 ( 5.687 3.283 4.210) 7.800 4.451 ( 1.127 0.651 -1.041) 1.667 4.579 ( -0.235 -0.136 2.685) 2.699 4.752 ( 0.128 0.074 1.531) 1.538 5.210 ( -4.768 -2.753 -11.490) 12.741 9.660 ( -1.454 -0.839 -0.245) 1.697 9.990 ( -6.077 -3.509 11.758) 13.693 ======================= Grid point 120 (36/116) ======================= q-point: ( 0.50 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 1.959 1.131 1.609) 2.776 1.208 ( 0.992 0.573 8.969) 9.042 1.354 ( 0.320 0.185 -0.153) 0.400 1.772 ( -4.594 -2.652 1.822) 5.609 1.987 ( 2.239 1.293 -0.103) 2.587 2.039 ( 13.357 7.712 -4.453) 16.053 2.559 ( 2.164 1.249 -4.547) 5.188 2.718 ( -5.040 -2.910 -5.467) 7.985 2.866 ( -2.622 -1.514 1.482) 3.371 2.873 ( 2.780 1.605 9.650) 10.170 3.294 ( -1.477 -0.853 1.125) 2.043 3.321 ( -6.371 -3.678 -1.592) 7.527 3.469 ( 3.680 2.125 -2.341) 4.851 3.807 ( 11.216 6.476 -9.447) 16.031 4.008 ( 11.221 6.479 7.705) 15.075 4.472 ( 0.877 0.506 -1.318) 1.662 4.528 ( -4.755 -2.745 2.438) 6.008 4.755 ( -0.292 -0.168 1.568) 1.604 5.037 ( -6.046 -3.491 -5.460) 8.863 9.647 ( 0.319 0.184 -0.316) 0.485 9.893 ( -4.930 -2.846 7.068) 9.075 ======================= Grid point 121 (37/116) ======================= q-point: (-0.40 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( -0.519 -0.299 0.767) 0.973 1.205 ( -2.955 -1.706 3.663) 5.006 1.371 ( 0.330 0.191 0.590) 0.702 1.691 ( -1.564 -0.903 -0.023) 1.806 2.014 ( 0.205 0.118 -0.921) 0.951 2.271 ( 3.832 2.212 -1.973) 4.844 2.567 ( -2.053 -1.186 -0.183) 2.378 2.598 ( 2.345 1.354 -2.308) 3.558 2.821 ( -1.286 -0.742 0.205) 1.499 2.939 ( -2.433 -1.405 0.749) 2.908 3.234 ( 1.324 0.765 0.704) 1.683 3.266 ( -0.641 -0.370 1.175) 1.389 3.516 ( 1.002 0.578 0.647) 1.326 3.959 ( 1.765 1.019 -12.000) 12.172 4.194 ( -0.642 -0.370 6.860) 6.900 4.414 ( -2.803 -1.618 0.328) 3.253 4.481 ( 0.270 0.156 -1.408) 1.442 4.752 ( -0.371 -0.214 1.435) 1.498 4.970 ( 3.044 1.757 0.847) 3.615 9.667 ( 1.303 0.752 0.261) 1.527 9.815 ( -3.191 -1.842 3.506) 5.086 ======================= Grid point 122 (38/116) ======================= q-point: (-0.30 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( -7.314 -4.223 0.705) 8.475 1.154 ( -3.501 -2.022 -0.262) 4.052 1.372 ( -0.131 -0.076 1.146) 1.156 1.710 ( 3.020 1.744 -2.911) 4.543 1.992 ( -1.917 -1.107 0.495) 2.268 2.160 ( -9.565 -5.522 5.717) 12.437 2.607 ( -0.639 -0.369 -11.472) 11.496 2.642 ( 0.786 0.454 1.583) 1.825 2.812 ( 0.918 0.530 -2.314) 2.545 2.871 ( 1.476 0.852 5.966) 6.205 3.271 ( 0.340 0.196 -0.784) 0.877 3.343 ( 5.767 3.330 0.352) 6.669 3.513 ( -2.218 -1.281 -0.020) 2.562 3.797 ( -8.348 -4.820 -8.344) 12.749 4.015 ( -13.699 -7.909 7.892) 17.678 4.456 ( 4.173 2.409 -3.458) 5.931 4.474 ( -0.370 -0.213 -1.212) 1.285 4.748 ( -0.386 -0.223 1.121) 1.206 5.158 ( 9.853 5.689 3.634) 11.943 9.707 ( 1.684 0.972 1.819) 2.663 9.770 ( -1.235 -0.713 0.116) 1.431 ======================= Grid point 123 (39/116) ======================= q-point: (-0.20 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( -10.452 -6.034 0.746) 12.091 1.016 ( -8.114 -4.685 -1.631) 9.510 1.366 ( -1.738 -1.003 0.820) 2.168 1.771 ( 2.425 1.400 -4.643) 5.423 1.939 ( -2.491 -1.438 3.400) 4.454 1.956 ( -9.581 -5.531 10.507) 15.257 2.423 ( -7.761 -4.481 -12.989) 15.781 2.584 ( -7.685 -4.437 2.479) 9.214 2.863 ( 4.673 2.698 -3.100) 6.222 3.043 ( 8.052 4.649 5.723) 10.918 3.174 ( -8.908 -5.143 -7.572) 12.773 3.458 ( 0.756 0.436 0.711) 1.126 3.474 ( 5.139 2.967 -1.331) 6.081 3.623 ( -7.803 -4.505 2.329) 9.306 3.744 ( -7.139 -4.122 2.756) 8.692 4.457 ( -0.735 -0.424 -0.760) 1.140 4.514 ( 1.380 0.797 -2.534) 2.993 4.740 ( -0.629 -0.363 0.740) 1.037 5.397 ( 8.718 5.034 2.238) 10.313 9.751 ( 0.879 0.508 -6.997) 7.070 9.763 ( 1.162 0.671 8.907) 9.007 ======================= Grid point 124 (40/116) ======================= q-point: (-0.10 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( -11.964 -6.908 5.932) 15.035 0.755 ( -13.154 -7.595 -1.813) 15.297 1.210 ( -13.729 -7.927 2.729) 16.086 1.748 ( -3.258 -1.881 -7.494) 8.385 1.785 ( -8.335 -4.812 9.404) 13.456 1.949 ( 2.724 1.573 5.354) 6.209 2.213 ( -5.578 -3.220 -9.704) 11.647 2.339 ( -10.665 -6.157 0.949) 12.351 2.869 ( -13.014 -7.513 -5.089) 15.865 3.011 ( 7.546 4.357 -0.346) 8.720 3.245 ( 7.034 4.061 4.378) 9.227 3.472 ( -3.256 -1.880 0.374) 3.779 3.523 ( 2.652 1.531 2.530) 3.972 3.570 ( 3.420 1.974 -2.327) 4.584 3.670 ( -1.924 -1.111 -0.357) 2.250 4.438 ( -0.585 -0.338 -0.279) 0.730 4.505 ( -1.427 -0.824 -0.666) 1.777 4.723 ( -1.002 -0.579 0.495) 1.259 5.565 ( 5.271 3.043 -4.980) 7.864 9.749 ( 1.157 0.668 -4.465) 4.660 9.841 ( 1.992 1.150 12.392) 12.603 ======================= Grid point 127 (41/116) ======================= q-point: ( 0.20 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( -0.000 15.088 6.136) 16.288 0.609 ( -0.000 13.161 16.642) 21.217 0.914 ( -0.000 19.532 21.539) 29.077 1.462 ( 0.000 8.203 -10.549) 13.363 1.570 ( -0.000 10.625 -8.769) 13.777 2.130 ( -0.000 -0.664 4.465) 4.514 2.130 ( 0.000 -5.248 3.550) 6.336 2.247 ( -0.000 -0.675 4.547) 4.596 2.527 ( -0.000 11.583 -2.262) 11.802 3.213 ( 0.000 -9.816 0.516) 9.830 3.430 ( 0.000 -3.485 3.250) 4.765 3.483 ( 0.000 -1.929 1.025) 2.184 3.590 ( 0.000 -2.535 -2.792) 3.771 3.596 ( 0.000 -1.854 0.666) 1.970 3.639 ( 0.000 -0.830 0.790) 1.145 4.426 ( 0.000 0.049 -0.417) 0.420 4.465 ( -0.000 2.557 0.600) 2.627 4.712 ( -0.000 1.140 1.372) 1.784 5.135 ( 0.000 21.216 -26.058) 33.603 9.832 ( 0.000 -5.198 2.329) 5.695 10.380 ( 0.000 -20.411 24.003) 31.508 ======================= Grid point 128 (42/116) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 11.802 10.287 6.530) 16.963 0.852 ( 6.402 8.830 16.282) 19.597 1.198 ( 4.311 12.019 7.579) 14.849 1.523 ( 0.027 14.659 -7.547) 16.488 1.742 ( 5.350 7.252 -5.590) 10.605 2.010 ( -3.691 -1.858 5.084) 6.552 2.200 ( 4.827 -1.167 4.649) 6.803 2.371 ( 7.568 6.282 1.158) 9.903 2.685 ( 6.943 9.965 -6.702) 13.871 3.084 ( -3.562 -9.057 2.184) 9.974 3.338 ( -6.661 -0.644 4.076) 7.836 3.437 ( -1.374 -1.445 -2.223) 2.986 3.569 ( -0.715 -2.215 -0.763) 2.449 3.596 ( 0.982 -2.498 1.286) 2.976 3.654 ( 1.826 -0.003 -1.006) 2.085 4.429 ( 0.122 0.399 -0.815) 0.916 4.507 ( 2.046 2.013 1.397) 3.192 4.735 ( 0.463 0.982 1.637) 1.964 5.240 ( 2.131 7.408 -19.984) 21.419 9.756 ( -2.849 -4.458 2.209) 5.733 10.229 ( -6.213 -9.866 18.966) 22.263 ======================= Grid point 129 (43/116) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 6.685 5.345 8.539) 12.090 1.109 ( 5.978 7.514 11.351) 14.868 1.337 ( 2.476 1.769 0.385) 3.067 1.662 ( 2.420 11.216 -7.962) 13.966 1.816 ( 1.766 1.086 0.303) 2.095 2.004 ( -1.622 4.448 4.451) 6.499 2.367 ( 9.515 2.078 1.941) 9.931 2.560 ( 5.265 5.773 -1.575) 7.970 2.931 ( 7.142 5.685 -5.801) 10.816 2.946 ( 2.403 -5.457 0.035) 5.962 3.233 ( -7.349 3.925 3.233) 8.937 3.379 ( -1.945 -4.321 -2.107) 5.186 3.563 ( -0.200 -0.581 -0.587) 0.849 3.591 ( -0.111 4.422 -0.347) 4.437 3.689 ( 4.171 -0.135 2.190) 4.713 4.433 ( 0.577 0.112 -1.268) 1.397 4.566 ( 1.863 -0.351 2.240) 2.934 4.755 ( 0.261 0.387 1.977) 2.031 5.207 ( -2.445 -0.252 -13.007) 13.237 9.682 ( -2.169 -2.043 1.271) 3.239 10.101 ( -6.079 -5.882 12.813) 15.353 ======================= Grid point 130 (44/116) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 2.357 3.512 4.467) 6.152 1.269 ( 0.035 4.882 9.398) 10.590 1.351 ( 0.141 -0.513 -0.052) 0.535 1.781 ( 1.929 -2.267 0.196) 2.983 1.846 ( 5.001 2.054 -4.012) 6.732 2.081 ( 0.057 11.528 0.919) 11.565 2.507 ( 4.025 1.195 -2.219) 4.749 2.653 ( 3.501 -1.415 -5.256) 6.472 2.879 ( -0.083 -1.295 6.556) 6.683 3.019 ( -7.090 3.302 2.923) 8.350 3.253 ( -0.713 -6.394 -1.780) 6.675 3.337 ( 4.906 6.485 -5.418) 9.772 3.523 ( -2.946 4.027 -1.253) 5.145 3.669 ( 5.430 3.508 -4.463) 7.856 3.891 ( 11.253 6.377 6.011) 14.263 4.443 ( 1.329 -0.596 -1.627) 2.184 4.558 ( -1.624 -3.756 2.282) 4.685 4.767 ( -0.136 0.124 2.145) 2.153 5.073 ( -5.229 -4.013 -7.166) 9.736 9.650 ( -0.582 -0.283 0.711) 0.961 9.983 ( -5.664 -4.213 8.177) 10.803 ======================= Grid point 131 (45/116) ======================= q-point: ( 0.60 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( -0.611 2.708 1.743) 3.278 1.277 ( -3.613 0.918 3.745) 5.285 1.372 ( 0.256 0.563 2.606) 2.679 1.722 ( -2.843 -2.291 1.190) 3.840 1.943 ( 4.836 -2.144 -1.992) 5.652 2.233 ( 3.634 8.719 -2.421) 9.751 2.568 ( 2.963 2.598 -1.860) 4.358 2.627 ( -1.101 -1.662 -3.085) 3.673 2.875 ( -3.269 0.287 1.254) 3.513 2.945 ( -6.028 0.541 3.111) 6.805 3.183 ( 2.739 -3.664 0.271) 4.583 3.374 ( -3.952 4.813 0.717) 6.269 3.555 ( -1.268 5.796 -0.104) 5.934 3.838 ( 8.994 3.495 -10.570) 14.312 4.149 ( 7.483 2.120 4.054) 8.771 4.443 ( -1.510 -3.630 0.429) 3.955 4.470 ( -1.525 -2.415 0.882) 2.989 4.771 ( -0.617 0.411 1.471) 1.647 4.937 ( -1.020 -3.683 -1.576) 4.134 9.656 ( 0.726 0.578 0.418) 1.018 9.879 ( -4.533 -2.843 5.185) 7.450 ======================= Grid point 132 (46/116) ======================= q-point: (-0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( -6.948 -2.054 2.939) 7.819 1.224 ( -3.354 1.976 0.871) 3.989 1.377 ( -0.268 -0.396 1.123) 1.220 1.688 ( 0.031 0.960 -0.224) 0.986 1.968 ( 1.776 -2.860 -0.554) 3.412 2.282 ( -3.566 0.727 -0.258) 3.648 2.612 ( 0.977 1.817 -0.110) 2.065 2.662 ( -1.058 6.417 -2.679) 7.034 2.788 ( -3.153 -8.098 -2.607) 9.073 2.849 ( -0.284 2.559 0.883) 2.722 3.265 ( 4.780 1.147 3.339) 5.943 3.372 ( -3.474 7.434 0.747) 8.239 3.572 ( -2.355 3.603 0.188) 4.309 3.833 ( -5.131 -4.308 -10.694) 12.619 4.160 ( -6.991 -6.687 5.218) 10.992 4.384 ( 2.822 -0.786 -0.632) 2.996 4.466 ( 0.475 -0.385 -1.286) 1.424 4.754 ( -0.728 -1.073 1.226) 1.784 5.028 ( 10.144 2.356 1.749) 10.560 9.685 ( 1.555 0.816 -0.498) 1.825 9.807 ( -2.785 -1.648 4.345) 5.418 ======================= Grid point 133 (47/116) ======================= q-point: (-0.20 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( -10.031 -3.867 3.919) 11.443 1.147 ( -7.698 1.062 0.249) 7.774 1.371 ( -0.053 -1.050 1.212) 1.605 1.728 ( 2.356 2.075 -2.178) 3.821 1.951 ( -0.266 -2.917 1.316) 3.211 2.177 ( -9.925 2.672 6.165) 11.985 2.464 ( -11.234 -6.560 -9.020) 15.830 2.659 ( 0.229 1.307 0.046) 1.327 2.781 ( 3.507 -2.241 -0.080) 4.163 2.961 ( 5.920 5.340 0.732) 8.006 3.351 ( -9.373 6.176 -2.399) 11.478 3.367 ( 3.766 0.289 0.835) 3.868 3.539 ( -3.658 4.173 -2.398) 6.046 3.646 ( -2.262 -6.127 -2.663) 7.053 3.888 ( -13.207 -8.807 5.897) 16.934 4.463 ( 0.540 0.202 -2.012) 2.093 4.465 ( 3.420 0.911 -1.037) 3.688 4.741 ( -0.061 -1.273 1.327) 1.840 5.262 ( 11.206 2.584 0.148) 11.501 9.712 ( 1.232 0.518 -4.586) 4.777 9.790 ( -0.016 -0.573 8.605) 8.624 ======================= Grid point 134 (48/116) ======================= q-point: (-0.10 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( -11.698 -3.147 8.481) 14.788 0.969 ( -13.118 0.405 0.841) 13.151 1.335 ( -4.409 -2.094 1.293) 5.050 1.760 ( -0.723 0.959 -2.968) 3.202 1.926 ( 0.768 -2.550 2.090) 3.385 2.024 ( -15.421 1.862 5.620) 16.518 2.185 ( -5.165 -6.281 -4.897) 9.492 2.564 ( -11.152 1.013 -1.092) 11.251 2.883 ( 8.320 0.695 0.156) 8.351 3.029 ( -8.478 1.416 -9.326) 12.683 3.205 ( -0.625 1.572 4.903) 5.187 3.445 ( 3.196 -0.724 0.613) 3.334 3.535 ( -0.696 -1.302 1.779) 2.312 3.582 ( -2.712 2.302 -0.466) 3.588 3.677 ( -2.429 -3.373 0.862) 4.245 4.453 ( -0.788 0.406 -0.979) 1.321 4.509 ( 0.419 0.355 -0.122) 0.562 4.732 ( -0.373 -0.797 1.116) 1.421 5.446 ( 7.969 0.674 -5.804) 9.881 9.713 ( 1.166 0.138 -4.756) 4.899 9.855 ( 2.623 0.081 13.077) 13.338 ======================= Grid point 138 (49/116) ======================= q-point: ( 0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( -0.000 13.659 3.854) 14.192 0.955 ( -0.000 9.102 16.028) 18.432 1.298 ( -0.000 8.248 1.734) 8.428 1.680 ( -0.000 10.391 5.099) 11.574 1.761 ( -0.000 14.302 -11.611) 18.422 2.053 ( -0.000 -2.785 3.520) 4.488 2.174 ( -0.000 1.222 6.692) 6.802 2.353 ( -0.000 10.177 0.152) 10.178 2.689 ( 0.000 5.882 -8.224) 10.111 3.046 ( 0.000 -6.961 2.440) 7.376 3.358 ( 0.000 -6.432 5.431) 8.418 3.477 ( 0.000 1.009 -2.189) 2.411 3.493 ( 0.000 -4.001 -4.460) 5.992 3.581 ( -0.000 2.268 3.451) 4.130 3.664 ( -0.000 2.216 -1.417) 2.630 4.421 ( 0.000 -0.034 -0.929) 0.930 4.515 ( -0.000 1.074 1.550) 1.886 4.753 ( -0.000 1.606 1.792) 2.406 5.234 ( 0.000 5.981 -16.556) 17.603 9.741 ( 0.000 -4.655 2.227) 5.161 10.240 ( -0.000 -10.097 15.563) 18.552 ======================= Grid point 139 (50/116) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 6.979 9.099 4.855) 12.452 1.131 ( 3.844 7.543 11.801) 14.524 1.360 ( -0.502 4.474 0.048) 4.503 1.745 ( -1.426 4.048 -0.674) 4.345 1.831 ( -2.252 5.258 -5.528) 7.955 2.074 ( 2.088 5.716 2.523) 6.588 2.275 ( 5.516 3.148 7.241) 9.632 2.542 ( 3.621 9.619 0.155) 10.279 2.765 ( 8.422 6.454 -10.045) 14.611 2.955 ( -3.144 -5.405 2.476) 6.725 3.285 ( -2.050 -6.818 2.643) 7.594 3.436 ( -0.904 -0.300 -2.555) 2.727 3.507 ( 3.360 -1.805 -1.847) 4.238 3.630 ( -2.135 1.699 2.620) 3.782 3.684 ( 0.550 8.823 -0.747) 8.872 4.422 ( 0.296 -0.254 -1.283) 1.341 4.538 ( 1.354 -0.736 2.491) 2.929 4.772 ( -0.360 1.161 1.920) 2.272 5.202 ( -1.770 0.600 -12.101) 12.245 9.694 ( -1.265 -2.772 1.693) 3.486 10.164 ( -3.459 -7.565 11.422) 14.130 ======================= Grid point 140 (51/116) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( 3.620 4.559 5.296) 7.870 1.308 ( 4.315 3.213 5.325) 7.570 1.378 ( -1.920 3.569 2.961) 5.019 1.746 ( 0.104 0.438 -1.183) 1.265 1.812 ( -0.427 1.630 -3.365) 3.763 2.202 ( 1.250 10.280 -0.487) 10.368 2.426 ( 4.908 0.368 2.608) 5.570 2.604 ( 0.355 1.595 -3.486) 3.850 2.877 ( 0.777 -3.048 6.129) 6.889 3.042 ( 8.428 6.811 -2.077) 11.034 3.201 ( 0.382 -2.208 -3.150) 3.866 3.394 ( -4.303 5.194 -4.638) 8.186 3.521 ( 1.303 -1.612 -2.750) 3.443 3.642 ( 2.682 -0.329 2.736) 3.846 3.846 ( 4.329 12.180 2.155) 13.105 4.415 ( 0.252 -0.584 -1.477) 1.608 4.541 ( -0.171 -3.712 2.676) 4.580 4.780 ( -0.401 0.276 2.173) 2.226 5.092 ( -4.421 -3.724 -7.636) 9.577 9.662 ( -0.839 -0.822 1.139) 1.637 10.057 ( -4.727 -5.476 7.464) 10.395 ======================= Grid point 141 (52/116) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 0.564 2.953 2.553) 3.944 1.332 ( -0.799 -0.102 -1.069) 1.339 1.421 ( -2.055 2.154 7.048) 7.651 1.739 ( -0.583 -0.685 1.287) 1.570 1.845 ( 3.300 0.621 -3.057) 4.541 2.302 ( -1.513 8.658 -1.786) 8.969 2.471 ( 5.224 -4.579 -1.006) 7.019 2.620 ( 0.212 3.116 -2.231) 3.838 2.909 ( -0.187 -0.938 4.347) 4.451 3.080 ( 2.186 -6.286 -0.359) 6.665 3.186 ( -8.909 9.883 0.793) 13.329 3.449 ( 1.182 5.299 -1.009) 5.522 3.590 ( 7.283 5.098 -5.137) 10.268 3.696 ( 3.230 1.028 -2.652) 4.304 4.064 ( 6.570 6.258 2.818) 9.501 4.415 ( 0.834 -0.750 -0.955) 1.473 4.475 ( -2.370 -5.239 2.461) 6.254 4.781 ( -0.001 -0.252 1.633) 1.652 4.932 ( -4.738 -5.876 -3.406) 8.282 9.656 ( 0.071 0.231 0.691) 0.732 9.947 ( -4.623 -3.733 4.592) 7.510 ======================= Grid point 142 (53/116) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( -2.599 0.743 -0.051) 2.704 1.304 ( -2.999 1.684 1.299) 3.676 1.391 ( -2.070 -1.309 2.984) 3.861 1.721 ( -1.924 0.476 2.378) 3.096 1.895 ( 3.002 -0.825 -1.667) 3.531 2.321 ( -0.638 3.240 -2.746) 4.294 2.543 ( 6.208 -4.929 0.480) 7.942 2.655 ( 0.315 3.800 0.196) 3.818 2.872 ( -3.745 -0.288 1.742) 4.140 2.961 ( -7.642 1.189 -6.639) 10.193 3.248 ( 1.233 7.882 6.779) 10.470 3.489 ( -1.439 5.067 0.282) 5.275 3.637 ( -2.407 -1.413 0.243) 2.802 3.810 ( 4.026 3.757 -9.604) 11.070 4.159 ( 0.557 -1.818 0.575) 1.987 4.370 ( -2.495 -4.138 3.670) 6.067 4.442 ( 0.918 -0.952 -0.477) 1.406 4.765 ( -1.927 -1.916 0.164) 2.722 4.881 ( 6.738 -1.042 0.339) 6.826 9.670 ( 0.798 0.472 -0.079) 0.930 9.858 ( -3.396 -2.345 3.536) 5.435 ======================= Grid point 143 (54/116) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( -8.446 -1.575 3.283) 9.198 1.276 ( -4.296 1.852 1.494) 4.911 1.367 ( -0.451 -1.341 0.878) 1.665 1.719 ( 0.475 1.228 0.356) 1.364 1.914 ( 1.155 -1.592 -1.002) 2.208 2.334 ( -2.721 4.578 -0.210) 5.329 2.528 ( -1.477 -8.766 -0.285) 8.894 2.697 ( -0.105 0.329 -1.051) 1.106 2.739 ( -6.670 3.352 -0.168) 7.467 2.951 ( 2.405 4.623 -0.800) 5.272 3.368 ( 0.366 6.530 2.898) 7.154 3.507 ( -2.147 3.378 1.286) 4.204 3.541 ( -0.685 -8.756 -1.326) 8.882 3.752 ( -10.328 7.014 -8.836) 15.295 4.030 ( -9.888 -8.613 4.776) 13.956 4.380 ( 4.999 0.543 0.453) 5.049 4.453 ( 1.152 -0.029 -0.907) 1.466 4.732 ( -0.166 -1.377 1.350) 1.935 5.065 ( 11.995 0.442 -1.071) 12.051 9.686 ( 0.751 0.285 -2.328) 2.463 9.814 ( -0.860 -1.442 5.745) 5.985 ======================= Grid point 144 (55/116) ======================= q-point: (-0.10 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( -9.801 -0.427 7.541) 12.373 1.182 ( -8.626 0.539 2.921) 9.123 1.354 ( -0.081 -0.782 0.354) 0.863 1.757 ( 1.830 1.229 -0.469) 2.254 1.898 ( -0.585 -1.321 -2.157) 2.596 2.234 ( -10.934 -7.675 -3.369) 13.777 2.356 ( -9.814 7.764 4.083) 13.163 2.683 ( -2.306 1.144 -2.593) 3.653 2.759 ( 4.558 -0.353 3.338) 5.661 3.054 ( 3.957 1.957 0.271) 4.422 3.334 ( -5.596 0.599 -7.313) 9.228 3.443 ( -4.310 -4.857 0.390) 6.505 3.532 ( -0.021 2.399 3.540) 4.276 3.639 ( -4.325 6.172 -3.922) 8.496 3.768 ( -10.721 -5.763 4.293) 12.907 4.452 ( 0.818 0.360 -1.724) 1.942 4.493 ( 3.023 1.300 1.676) 3.693 4.731 ( 0.181 -0.433 1.580) 1.649 5.257 ( 10.475 -1.102 -5.135) 11.718 9.682 ( 0.390 -0.103 -3.877) 3.898 9.847 ( 2.459 -1.023 9.870) 10.223 ======================= Grid point 149 (56/116) ======================= q-point: ( 0.40 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( -0.000 9.442 3.034) 9.917 1.209 ( -0.000 5.782 9.163) 10.834 1.413 ( -0.000 4.066 0.723) 4.130 1.757 ( -0.000 -3.325 4.695) 5.753 1.945 ( -0.000 12.158 -13.333) 18.044 2.056 ( -0.000 -1.007 1.923) 2.171 2.294 ( -0.000 4.876 8.707) 9.980 2.609 ( -0.000 1.898 -1.649) 2.514 2.757 ( -0.000 15.191 -1.503) 15.265 2.941 ( 0.000 -2.249 -2.070) 3.057 3.246 ( 0.000 -8.387 5.035) 9.782 3.377 ( 0.000 -3.778 -3.992) 5.496 3.446 ( 0.000 -1.126 -0.484) 1.225 3.678 ( 0.000 0.595 -1.666) 1.769 3.817 ( -0.000 15.044 0.783) 15.065 4.413 ( 0.000 -0.057 -0.881) 0.883 4.525 ( -0.000 -1.569 3.206) 3.569 4.796 ( -0.000 1.206 1.412) 1.857 5.176 ( 0.000 -1.558 -9.866) 9.988 9.685 ( 0.000 -2.154 1.415) 2.577 10.154 ( 0.000 -7.268 8.523) 11.201 ======================= Grid point 150 (57/116) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 3.744 5.344 2.884) 7.134 1.293 ( 1.746 1.451 3.463) 4.140 1.457 ( -0.485 4.853 3.007) 5.730 1.737 ( -0.102 -2.501 3.014) 3.918 1.894 ( -6.109 4.397 -5.281) 9.195 2.180 ( 7.700 3.879 -4.052) 9.527 2.408 ( 2.218 5.472 5.114) 7.811 2.600 ( 0.859 -0.152 -3.739) 3.839 2.836 ( 0.809 -5.382 4.098) 6.813 3.023 ( 1.307 10.415 1.952) 10.677 3.176 ( 0.900 0.041 -0.875) 1.256 3.363 ( 3.611 -1.940 -5.809) 7.110 3.492 ( 4.188 -0.324 1.222) 4.375 3.637 ( -3.174 0.175 -0.343) 3.197 3.966 ( -0.286 13.726 -0.128) 13.729 4.409 ( -0.148 0.032 -0.756) 0.771 4.521 ( -0.180 -2.401 3.705) 4.419 4.803 ( -0.766 0.612 1.177) 1.531 5.089 ( -2.764 -4.526 -6.958) 8.748 9.668 ( -0.429 -0.907 0.969) 1.395 10.087 ( -2.491 -5.799 5.215) 8.187 ======================= Grid point 151 (58/116) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( 2.236 1.889 2.091) 3.598 1.317 ( 0.988 -1.128 -0.329) 1.536 1.501 ( -1.744 1.888 3.869) 4.645 1.748 ( 1.548 1.894 1.193) 2.721 1.834 ( -2.609 1.609 -2.795) 4.148 2.312 ( 6.110 -0.958 -1.802) 6.441 2.448 ( -4.604 5.325 -1.300) 7.158 2.629 ( 2.002 2.499 -1.870) 3.708 2.865 ( 5.118 -2.955 5.854) 8.318 3.000 ( -0.639 -6.515 1.811) 6.792 3.358 ( 3.878 10.433 0.569) 11.145 3.431 ( 7.654 4.936 -8.999) 12.804 3.503 ( -2.725 2.036 -0.657) 3.464 3.648 ( 3.144 -1.330 3.060) 4.585 4.082 ( 1.156 7.231 0.340) 7.330 4.408 ( -0.197 0.817 -0.460) 0.958 4.482 ( -2.533 -2.543 2.563) 4.411 4.792 ( -1.042 -0.271 1.037) 1.494 4.943 ( -4.686 -6.114 -3.852) 8.613 9.661 ( -0.168 -0.056 0.587) 0.613 9.995 ( -3.618 -4.033 2.459) 5.950 ======================= Grid point 152 (59/116) ======================= q-point: ( 0.70 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( 0.413 -0.091 0.052) 0.426 1.341 ( 0.917 1.407 -0.311) 1.708 1.447 ( -4.241 -2.428 1.946) 5.261 1.772 ( -2.761 0.351 1.390) 3.111 1.844 ( 3.015 1.656 -1.299) 3.677 2.348 ( 1.404 -1.868 -1.010) 2.546 2.434 ( -0.315 2.636 -0.573) 2.716 2.685 ( 0.935 2.338 0.027) 2.518 2.911 ( 0.350 -0.364 2.061) 2.122 2.962 ( 1.151 -3.932 -1.150) 4.255 3.432 ( -3.489 10.725 1.013) 11.324 3.517 ( 2.114 1.633 -0.159) 2.676 3.631 ( -2.321 -6.753 0.412) 7.153 3.683 ( 11.340 7.097 -3.583) 13.849 4.156 ( 1.328 1.198 0.301) 1.814 4.388 ( -2.121 -1.964 1.903) 3.461 4.431 ( -1.427 -0.199 -0.560) 1.545 4.781 ( -0.284 -0.154 0.341) 0.470 4.804 ( -2.140 -3.848 -0.897) 4.493 9.664 ( 0.278 0.143 0.211) 0.377 9.903 ( -3.444 -2.535 1.033) 4.399 ======================= Grid point 153 (60/116) ======================= q-point: (-0.20 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( -4.039 0.137 0.428) 4.064 1.345 ( -2.230 -0.542 1.631) 2.815 1.365 ( -0.618 -1.209 0.029) 1.358 1.726 ( -1.218 -1.690 0.712) 2.201 1.889 ( 0.961 0.877 -0.772) 1.513 2.391 ( 1.680 5.599 -0.920) 5.918 2.441 ( 1.236 -4.531 0.780) 4.761 2.691 ( -0.620 -0.494 -0.265) 0.836 2.894 ( -4.513 -1.423 -1.171) 4.875 2.954 ( 1.110 4.363 1.020) 4.616 3.445 ( -4.162 -13.421 -1.595) 14.142 3.496 ( -2.998 8.397 1.841) 9.104 3.561 ( 0.425 1.845 1.246) 2.266 3.885 ( 3.179 6.420 -4.707) 8.572 4.114 ( -5.780 -2.593 1.292) 6.466 4.341 ( -0.669 -1.150 2.719) 3.027 4.420 ( 1.490 -0.204 -1.352) 2.022 4.742 ( -1.596 0.379 1.259) 2.068 4.866 ( 8.528 -0.625 -1.501) 8.681 9.672 ( 0.435 0.065 -0.675) 0.805 9.836 ( -1.892 -1.718 1.840) 3.149 ======================= Grid point 154 (61/116) ======================= q-point: (-0.10 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( -6.947 -0.292 4.161) 8.103 1.292 ( -3.465 -2.758 3.004) 5.351 1.354 ( -0.673 0.676 -0.599) 1.127 1.720 ( 2.055 -1.037 0.451) 2.345 1.905 ( -0.187 1.965 -1.812) 2.679 2.334 ( -7.437 -5.230 -0.545) 9.108 2.499 ( 1.231 7.282 -1.868) 7.618 2.685 ( 1.072 -0.121 -2.307) 2.547 2.799 ( -4.947 0.415 4.560) 6.741 3.006 ( 0.545 -0.848 3.704) 3.839 3.269 ( 1.705 -9.729 -4.872) 11.013 3.478 ( -2.760 -1.121 -1.647) 3.404 3.586 ( -1.751 1.998 2.386) 3.571 3.866 ( -9.452 8.470 -8.773) 15.429 3.945 ( -10.745 -1.245 7.404) 13.108 4.410 ( 5.440 0.998 2.548) 6.090 4.449 ( 1.825 0.531 -1.307) 2.307 4.737 ( -0.469 0.618 1.709) 1.876 5.027 ( 10.993 -1.902 -3.974) 11.843 9.669 ( -0.212 -0.001 -2.335) 2.345 9.826 ( 1.335 -1.620 5.399) 5.793 ======================= Grid point 160 (62/116) ======================= q-point: ( 0.50 0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( -0.000 4.245 1.313) 4.444 1.292 ( -0.000 -0.540 1.136) 1.258 1.517 ( -0.000 4.337 1.888) 4.730 1.724 ( -0.000 -2.489 3.155) 4.018 2.023 ( 0.000 -2.007 -0.829) 2.171 2.071 ( -0.000 7.940 -6.840) 10.480 2.471 ( -0.000 6.216 4.906) 7.919 2.562 ( 0.000 -0.459 -4.227) 4.252 2.783 ( 0.000 -5.267 2.576) 5.863 3.094 ( 0.000 -8.668 2.469) 9.013 3.214 ( -0.000 16.623 1.490) 16.689 3.293 ( 0.000 -1.964 -2.225) 2.968 3.434 ( 0.000 -0.294 -0.270) 0.399 3.673 ( 0.000 0.992 -1.828) 2.080 4.088 ( -0.000 8.634 -0.466) 8.647 4.409 ( -0.000 0.102 0.034) 0.108 4.534 ( -0.000 1.277 3.548) 3.770 4.819 ( -0.000 0.403 0.206) 0.453 5.039 ( 0.000 -5.570 -5.222) 7.635 9.667 ( 0.000 -0.519 0.602) 0.795 10.067 ( 0.000 -4.933 2.236) 5.416 ======================= Grid point 161 (63/116) ======================= q-point: ( 0.60 0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( 2.246 1.396 0.392) 2.674 1.289 ( 0.419 -1.124 0.186) 1.214 1.544 ( -1.006 0.441 -0.826) 1.374 1.726 ( 1.995 -0.415 0.913) 2.233 1.925 ( -5.590 1.233 -1.162) 5.841 2.205 ( 5.346 1.837 -1.373) 5.817 2.551 ( 1.291 5.412 -0.005) 5.564 2.591 ( 2.593 2.509 -2.426) 4.347 2.760 ( 2.342 -5.155 5.029) 7.573 2.976 ( -3.249 -6.529 1.523) 7.450 3.299 ( 3.927 0.191 -3.209) 5.075 3.397 ( 3.557 8.443 -0.019) 9.161 3.491 ( 5.574 -0.411 0.678) 5.630 3.662 ( -2.238 2.420 0.846) 3.403 4.133 ( -0.953 2.236 0.814) 2.564 4.415 ( 0.203 0.257 0.510) 0.606 4.541 ( -2.724 1.890 0.405) 3.340 4.812 ( -0.908 -0.030 -0.272) 0.948 4.945 ( -2.966 -3.826 -2.301) 5.360 9.664 ( -0.113 -0.155 0.345) 0.394 10.009 ( -1.889 -3.368 -0.534) 3.899 ======================= Grid point 162 (64/116) ======================= q-point: (-0.30 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 0.924 -1.017 -0.159) 1.383 1.311 ( 2.601 0.294 0.206) 2.626 1.482 ( -2.815 -2.901 -3.233) 5.176 1.778 ( 2.891 -1.752 -2.143) 4.002 1.855 ( -3.368 2.222 1.607) 4.343 2.280 ( 3.198 0.765 0.797) 3.383 2.557 ( -7.189 3.434 -0.605) 7.990 2.659 ( 3.487 1.048 -0.014) 3.641 2.823 ( 7.612 -4.839 3.741) 9.765 2.912 ( 0.956 -1.128 -0.823) 1.692 3.392 ( 6.809 1.446 -5.089) 8.623 3.512 ( 3.778 2.288 -1.860) 4.793 3.604 ( 2.868 -1.722 3.967) 5.189 3.642 ( -0.245 1.746 3.713) 4.110 4.136 ( 0.229 0.054 1.125) 1.150 4.414 ( -1.013 0.082 1.022) 1.441 4.470 ( -3.663 -2.476 -3.256) 5.491 4.783 ( -1.418 -1.130 -0.901) 2.025 4.867 ( -4.572 3.168 1.058) 5.662 9.663 ( 0.016 -0.117 0.334) 0.354 9.934 ( -2.801 -1.854 -2.292) 4.067 ======================= Grid point 163 (65/116) ======================= q-point: (-0.20 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( 1.499 -1.879 -0.625) 2.483 1.354 ( 1.646 -0.016 0.387) 1.691 1.381 ( -3.637 -2.830 -2.980) 5.487 1.737 ( -2.081 -2.171 -1.326) 3.286 1.877 ( 1.350 0.862 1.314) 2.072 2.379 ( 4.494 4.538 1.313) 6.521 2.447 ( -4.330 -1.994 -0.007) 4.767 2.687 ( -0.009 -1.373 0.274) 1.400 2.885 ( 1.489 -3.196 0.237) 3.534 2.965 ( 3.783 4.037 -0.803) 5.591 3.430 ( -8.957 -11.684 1.027) 14.758 3.511 ( 4.961 -0.592 -0.888) 5.074 3.583 ( 2.199 3.588 -2.595) 4.944 3.819 ( 8.259 3.176 6.717) 11.110 4.131 ( 0.311 -3.624 -1.650) 3.994 4.371 ( -2.498 -0.847 -1.740) 3.160 4.408 ( -0.510 0.804 -0.085) 0.956 4.759 ( 1.160 -0.756 -1.565) 2.089 4.844 ( -4.640 6.113 2.301) 8.012 9.665 ( 0.238 -0.221 0.481) 0.581 9.861 ( -2.561 -0.999 -2.401) 3.650 ======================= Grid point 164 (66/116) ======================= q-point: (-0.10 0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( -2.287 -3.960 0.000) 4.573 1.289 ( -1.317 -2.281 -0.000) 2.634 1.371 ( 0.082 0.142 0.000) 0.164 1.691 ( -0.532 -0.921 0.000) 1.064 1.916 ( 1.266 2.192 -0.000) 2.531 2.365 ( -1.873 -3.244 0.000) 3.746 2.536 ( 4.272 7.400 -0.000) 8.545 2.655 ( -1.113 -1.928 -0.000) 2.227 2.845 ( -1.279 -2.216 0.000) 2.559 3.088 ( 3.325 5.759 -0.000) 6.650 3.121 ( -8.454 -14.643 0.000) 16.908 3.492 ( -2.737 -4.741 0.000) 5.474 3.624 ( -0.581 -1.007 -0.000) 1.162 3.990 ( 2.765 4.790 -0.000) 5.531 4.081 ( -0.900 -1.558 0.000) 1.799 4.349 ( 0.736 1.274 0.000) 1.471 4.435 ( 1.159 2.007 -0.000) 2.318 4.774 ( -0.210 -0.364 -0.000) 0.420 4.866 ( 2.131 3.692 0.000) 4.263 9.668 ( -0.033 -0.058 -0.000) 0.067 9.814 ( -0.629 -1.090 -0.000) 1.258 ======================= Grid point 172 (67/116) ======================= q-point: (-0.40 -0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 0.000 -0.728 -0.910) 1.165 1.281 ( 0.000 -0.293 0.023) 0.293 1.532 ( 0.000 -2.611 -5.319) 5.925 1.692 ( 0.000 -1.577 -0.051) 1.577 1.998 ( -0.000 0.513 -0.323) 0.606 2.175 ( -0.000 3.684 1.976) 4.181 2.557 ( 0.000 -1.645 0.245) 1.663 2.562 ( -0.000 2.407 -0.955) 2.589 2.739 ( -0.000 -1.006 3.445) 3.589 2.970 ( 0.000 -2.437 -0.525) 2.493 3.272 ( -0.000 1.325 -0.848) 1.573 3.372 ( 0.000 -1.692 -2.857) 3.320 3.451 ( -0.000 1.243 2.990) 3.238 3.711 ( -0.000 1.274 2.143) 2.493 4.164 ( -0.000 0.647 2.670) 2.747 4.418 ( -0.000 0.199 1.221) 1.237 4.559 ( 0.000 -3.409 -4.043) 5.288 4.816 ( 0.000 -0.331 -1.209) 1.254 4.968 ( -0.000 3.726 1.033) 3.867 9.664 ( -0.000 -0.142 0.277) 0.311 9.990 ( 0.000 -1.955 -3.566) 4.067 ======================= Grid point 173 (68/116) ======================= q-point: (-0.30 -0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 1.886 -3.152 -1.297) 3.895 1.280 ( 1.119 -0.881 -1.401) 1.998 1.462 ( -1.062 -3.631 -6.346) 7.388 1.700 ( 2.349 -1.302 -1.141) 2.918 1.952 ( -4.600 1.085 0.929) 4.817 2.250 ( 2.790 1.368 2.205) 3.810 2.584 ( 6.386 -6.092 3.056) 9.340 2.627 ( 4.785 0.019 -0.970) 4.883 2.716 ( -4.522 1.940 2.531) 5.534 2.914 ( -2.647 1.992 -3.543) 4.851 3.307 ( 2.919 1.588 -0.748) 3.406 3.436 ( 7.125 -0.504 -3.850) 8.114 3.493 ( 5.201 -3.002 6.198) 8.630 3.686 ( -3.622 -2.733 2.789) 5.326 4.159 ( -1.474 -1.982 2.631) 3.609 4.428 ( 0.200 0.267 1.532) 1.568 4.463 ( -2.203 -4.913 -5.572) 7.748 4.794 ( -1.204 -0.796 -1.736) 2.258 5.014 ( -3.314 8.668 2.775) 9.686 9.664 ( -0.080 -0.155 0.580) 0.606 9.946 ( -1.551 -0.492 -5.800) 6.024 ======================= Grid point 174 (69/116) ======================= q-point: (-0.20 -0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( 2.192 -5.672 -3.700) 7.118 1.302 ( 3.334 -1.814 -2.422) 4.503 1.387 ( -1.904 -2.292 -3.322) 4.463 1.725 ( 1.250 -0.266 -0.753) 1.483 1.896 ( -2.321 0.107 2.201) 3.201 2.332 ( 4.892 1.552 0.189) 5.136 2.510 ( -5.191 -7.920 2.800) 9.875 2.679 ( 0.964 -1.031 2.138) 2.562 2.756 ( 6.063 -0.336 -3.039) 6.790 2.954 ( 2.253 5.060 -1.246) 5.677 3.380 ( 5.162 -1.845 0.602) 5.515 3.519 ( -3.047 -2.559 0.210) 3.985 3.540 ( -0.857 -0.502 -1.812) 2.066 3.657 ( 11.621 -4.485 7.853) 14.726 4.066 ( -1.512 -10.446 -1.874) 10.720 4.398 ( -1.312 2.378 -2.548) 3.724 4.441 ( -0.656 1.558 1.085) 2.008 4.753 ( -1.298 -0.608 -2.102) 2.544 5.038 ( -5.791 9.308 3.515) 11.512 9.664 ( -0.040 -0.223 1.350) 1.369 9.886 ( -2.379 0.359 -6.559) 6.986 ======================= Grid point 183 (70/116) ======================= q-point: (-0.30 -0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 0.000 -5.184 -1.385) 5.366 1.215 ( 0.000 -6.433 -6.742) 9.318 1.422 ( 0.000 -1.566 -4.175) 4.459 1.676 ( -0.000 1.039 -0.304) 1.083 2.014 ( 0.000 0.518 -1.263) 1.365 2.230 ( -0.000 -1.237 3.154) 3.388 2.405 ( 0.000 -11.640 2.459) 11.897 2.633 ( -0.000 3.265 1.693) 3.678 2.769 ( -0.000 1.283 1.421) 1.914 3.000 ( -0.000 6.207 -5.304) 8.165 3.246 ( 0.000 -9.786 2.372) 10.070 3.335 ( -0.000 4.395 1.165) 4.546 3.447 ( -0.000 -2.074 2.521) 3.264 3.710 ( 0.000 -1.827 1.346) 2.270 4.111 ( 0.000 -11.843 -0.100) 11.843 4.433 ( -0.000 0.065 1.918) 1.920 4.440 ( 0.000 0.963 -3.079) 3.226 4.790 ( 0.000 -0.850 -2.082) 2.249 5.155 ( -0.000 9.809 3.721) 10.491 9.667 ( -0.000 0.054 1.143) 1.145 9.935 ( 0.000 0.905 -8.744) 8.791 ======================= Grid point 184 (71/116) ======================= q-point: (-0.20 -0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 1.031 -8.958 -6.763) 11.271 1.167 ( 5.035 -6.669 -4.002) 9.265 1.389 ( -1.200 -0.996 -2.085) 2.604 1.710 ( 1.374 2.391 0.919) 2.906 1.959 ( -4.036 -0.961 0.100) 4.150 2.238 ( 4.499 -3.126 -3.917) 6.735 2.369 ( 4.947 -14.387 6.714) 16.630 2.656 ( 0.183 0.047 0.950) 0.968 2.781 ( -1.964 2.887 -0.425) 3.517 2.978 ( -1.015 5.189 -2.108) 5.692 3.279 ( 6.570 -7.212 7.226) 12.141 3.408 ( 4.737 2.132 -3.456) 6.240 3.498 ( 4.973 0.906 3.940) 6.409 3.638 ( -5.848 -2.314 -0.217) 6.293 3.941 ( -0.990 -15.882 -3.378) 16.268 4.439 ( -0.377 1.091 1.783) 2.124 4.464 ( 0.261 3.032 -0.563) 3.095 4.761 ( -1.176 -0.886 -2.123) 2.584 5.236 ( -3.556 9.266 4.517) 10.905 9.673 ( -0.219 0.275 2.193) 2.221 9.900 ( -1.401 1.687 -10.297) 10.528 ======================= Grid point 194 (72/116) ======================= q-point: (-0.20 -0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( 0.000 -11.519 -10.739) 15.748 1.007 ( 0.000 -9.978 -0.079) 9.978 1.380 ( 0.000 -2.133 -1.658) 2.702 1.729 ( -0.000 1.963 2.558) 3.224 1.981 ( 0.000 -1.465 -3.977) 4.239 2.071 ( 0.000 -10.236 -9.900) 14.241 2.271 ( -0.000 -7.816 13.928) 15.971 2.602 ( 0.000 -9.429 -1.004) 9.483 2.830 ( -0.000 4.814 2.889) 5.614 3.076 ( 0.000 -9.725 9.163) 13.362 3.111 ( -0.000 8.507 -6.369) 10.627 3.453 ( -0.000 5.296 2.435) 5.829 3.458 ( -0.000 2.279 0.419) 2.317 3.657 ( 0.000 -5.252 -3.029) 6.063 3.778 ( 0.000 -12.603 -2.995) 12.954 4.443 ( -0.000 -0.388 1.487) 1.537 4.494 ( -0.000 2.177 0.882) 2.349 4.755 ( 0.000 -1.098 -1.766) 2.080 5.377 ( -0.000 8.185 5.461) 9.840 9.692 ( -0.000 0.921 3.191) 3.321 9.891 ( 0.000 2.446 -12.888) 13.119 ======================= Grid point 229 (73/116) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( -0.000 0.000 15.017) 15.017 0.331 ( -0.000 0.000 15.017) 15.017 0.856 ( -0.000 0.000 34.878) 34.878 1.367 ( 0.000 -0.000 -12.727) 12.727 1.367 ( 0.000 -0.000 -12.727) 12.727 2.188 ( -0.000 0.000 5.653) 5.653 2.188 ( -0.000 -0.000 5.653) 5.653 2.307 ( -0.000 0.000 0.692) 0.692 2.370 ( 0.000 -0.000 -0.455) 0.455 3.387 ( -0.000 0.000 0.444) 0.444 3.447 ( 0.000 -0.000 0.838) 0.838 3.447 ( -0.000 -0.000 0.838) 0.838 3.630 ( 0.000 -0.000 -0.861) 0.861 3.630 ( -0.000 -0.000 -0.861) 0.861 3.708 ( 0.000 -0.000 -9.817) 9.817 4.423 ( 0.000 0.000 -0.326) 0.326 4.423 ( 0.000 -0.000 -0.326) 0.326 4.705 ( -0.000 0.000 1.395) 1.395 4.705 ( -0.000 0.000 1.395) 1.395 9.901 ( -0.000 0.000 2.566) 2.566 10.754 ( 0.000 -0.000 -1.162) 1.162 ======================= Grid point 230 (74/116) ======================= q-point: ( 0.30 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 12.926 7.463 11.697) 18.963 0.668 ( 17.719 10.230 8.124) 22.014 1.060 ( 6.836 3.947 25.609) 26.798 1.295 ( 2.491 1.438 -13.874) 14.169 1.555 ( 12.921 7.460 -8.431) 17.137 2.079 ( -5.429 -3.134 4.821) 7.908 2.264 ( -2.157 -1.245 2.813) 3.757 2.297 ( 4.876 2.815 4.476) 7.193 2.494 ( 8.628 4.982 -2.515) 10.276 3.255 ( -6.696 -3.866 1.561) 7.888 3.355 ( -5.591 -3.228 0.956) 6.526 3.475 ( -3.926 -2.267 -1.555) 4.793 3.604 ( 0.533 0.308 0.020) 0.616 3.641 ( -0.728 -0.420 -0.825) 1.178 3.647 ( 0.933 0.539 -2.366) 2.600 4.418 ( -0.029 -0.017 -0.404) 0.405 4.465 ( 2.922 1.687 0.361) 3.393 4.725 ( 0.958 0.553 1.446) 1.821 4.967 ( 13.888 8.018 -14.977) 21.942 9.850 ( -4.629 -2.672 2.893) 6.077 10.511 ( -14.416 -8.323 12.844) 21.025 ======================= Grid point 231 (75/116) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( 9.713 5.608 7.558) 13.525 1.031 ( 9.631 5.561 12.055) 16.402 1.303 ( 6.188 3.573 6.875) 9.916 1.394 ( 9.901 5.716 -10.406) 15.459 1.771 ( 5.048 2.915 0.974) 5.910 2.013 ( -2.205 -1.273 4.582) 5.242 2.314 ( 6.326 3.652 -0.495) 7.322 2.448 ( 6.717 3.878 1.454) 7.891 2.731 ( 13.024 7.520 -7.728) 16.909 3.110 ( -5.847 -3.376 2.725) 7.280 3.204 ( -7.432 -4.291 2.903) 9.060 3.425 ( 0.458 0.264 -2.092) 2.158 3.567 ( -1.237 -0.714 0.011) 1.428 3.584 ( -3.715 -2.145 -1.537) 4.557 3.695 ( 1.834 1.059 0.500) 2.176 4.423 ( 0.579 0.334 -0.757) 1.010 4.551 ( 3.421 1.975 1.480) 4.218 4.753 ( 0.806 0.465 1.595) 1.846 5.120 ( 4.205 2.428 -14.595) 15.381 9.743 ( -4.566 -2.636 2.725) 5.935 10.277 ( -9.979 -5.762 13.298) 17.596 ======================= Grid point 232 (76/116) ======================= q-point: ( 0.50 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 4.439 2.563 2.749) 5.816 1.239 ( 4.178 2.412 12.318) 13.229 1.363 ( -0.593 -0.342 -0.194) 0.712 1.669 ( 14.511 8.378 -4.264) 17.290 1.843 ( 0.352 0.203 0.742) 0.846 1.977 ( -1.468 -0.848 4.001) 4.345 2.456 ( 4.469 2.580 -2.676) 5.813 2.606 ( 6.209 3.585 -3.789) 8.109 2.939 ( -0.930 -0.537 -0.603) 1.232 3.044 ( -6.965 -4.021 7.208) 10.800 3.113 ( 12.277 7.088 -7.696) 16.130 3.421 ( -1.370 -0.791 0.439) 1.642 3.459 ( -6.017 -3.474 -2.237) 7.299 3.599 ( 3.577 2.065 -1.447) 4.376 3.798 ( 8.175 4.720 3.541) 10.082 4.438 ( 0.946 0.546 -1.338) 1.728 4.603 ( -0.093 -0.054 1.636) 1.640 4.771 ( 0.170 0.098 1.847) 1.858 5.093 ( -2.148 -1.240 -8.796) 9.139 9.671 ( -2.105 -1.215 1.934) 3.106 10.110 ( -7.934 -4.581 9.326) 13.073 ======================= Grid point 233 (77/116) ======================= q-point: ( 0.60 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 1.598 0.922 1.556) 2.413 1.291 ( -1.606 -0.927 3.999) 4.408 1.376 ( 0.880 0.508 5.541) 5.633 1.782 ( -4.356 -2.515 0.048) 5.030 1.987 ( 0.851 0.491 0.234) 1.010 2.000 ( 13.567 7.833 -2.448) 15.856 2.516 ( 2.335 1.348 -2.793) 3.882 2.653 ( -1.469 -0.848 -5.876) 6.116 2.869 ( -2.846 -1.643 -0.905) 3.409 2.977 ( -1.063 -0.614 8.582) 8.669 3.301 ( -5.836 -3.369 -1.922) 7.008 3.307 ( 0.765 0.442 0.901) 1.262 3.441 ( 4.977 2.874 -2.756) 6.374 3.714 ( 7.948 4.589 -6.651) 11.334 4.072 ( 11.012 6.358 3.699) 13.242 4.453 ( 0.807 0.466 -1.873) 2.091 4.550 ( -4.526 -2.613 1.535) 5.447 4.776 ( -0.334 -0.193 2.079) 2.115 4.989 ( -3.694 -2.133 -2.966) 5.196 9.653 ( -0.063 -0.036 1.218) 1.220 9.970 ( -6.232 -3.598 6.445) 9.660 ======================= Grid point 234 (78/116) ======================= q-point: (-0.30 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( -0.887 -0.512 1.301) 1.656 1.252 ( -3.364 -1.942 3.865) 5.479 1.392 ( -0.810 -0.468 3.684) 3.801 1.691 ( -2.454 -1.417 0.015) 2.834 2.003 ( 0.492 0.284 -0.911) 1.074 2.241 ( 5.782 3.338 -3.156) 7.385 2.564 ( -2.923 -1.688 -0.344) 3.393 2.572 ( 3.254 1.879 -2.045) 4.278 2.813 ( -1.424 -0.822 -1.821) 2.453 2.950 ( -3.779 -2.182 1.081) 4.496 3.245 ( 2.062 1.190 1.220) 2.675 3.290 ( -1.270 -0.733 3.140) 3.466 3.517 ( 1.518 0.876 -1.007) 2.021 3.835 ( 1.637 0.945 -9.730) 9.912 4.230 ( 1.042 0.602 -0.423) 1.276 4.439 ( -5.126 -2.960 4.405) 7.379 4.460 ( 0.372 0.215 -2.136) 2.179 4.773 ( -0.543 -0.313 2.162) 2.251 4.979 ( 4.835 2.791 0.513) 5.606 9.669 ( 0.981 0.566 0.039) 1.133 9.869 ( -3.998 -2.308 5.815) 7.425 ======================= Grid point 235 (79/116) ======================= q-point: (-0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( -7.961 -4.596 6.592) 11.312 1.156 ( -4.163 -2.403 0.649) 4.850 1.389 ( -0.214 -0.124 1.997) 2.012 1.684 ( 1.781 1.028 -1.684) 2.658 2.000 ( -0.737 -0.426 1.039) 1.343 2.217 ( -5.738 -3.313 4.140) 7.812 2.483 ( -5.200 -3.002 -10.116) 11.764 2.646 ( 2.666 1.539 -0.591) 3.135 2.789 ( 0.060 0.035 -1.895) 1.896 2.938 ( 3.779 2.182 5.830) 7.282 3.263 ( -2.924 -1.688 -0.847) 3.481 3.343 ( 4.903 2.831 -0.353) 5.673 3.488 ( -3.267 -1.886 -3.985) 5.487 3.732 ( -4.298 -2.482 -3.307) 5.964 4.086 ( -12.980 -7.494 4.501) 15.650 4.428 ( 3.287 1.898 -1.054) 3.939 4.456 ( -0.079 -0.046 -2.004) 2.006 4.767 ( -0.674 -0.389 2.041) 2.185 5.178 ( 9.777 5.645 -0.180) 11.291 9.688 ( 0.806 0.466 -2.602) 2.764 9.835 ( -0.917 -0.529 8.638) 8.702 ======================= Grid point 240 (80/116) ======================= q-point: ( 0.30 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( -0.000 11.078 9.614) 14.668 0.765 ( -0.000 17.028 12.578) 21.169 1.140 ( -0.000 5.654 12.034) 13.296 1.385 ( -0.000 14.700 1.505) 14.777 1.444 ( -0.000 11.555 -13.240) 17.573 2.163 ( 0.000 -5.703 2.328) 6.160 2.193 ( -0.000 -0.672 6.160) 6.196 2.283 ( -0.000 -1.054 2.214) 2.452 2.505 ( -0.000 9.149 -1.821) 9.328 3.224 ( 0.000 -9.168 1.516) 9.292 3.464 ( -0.000 -1.850 2.715) 3.285 3.478 ( 0.000 -2.342 -2.326) 3.301 3.558 ( 0.000 -3.881 -2.618) 4.681 3.585 ( -0.000 1.335 -1.556) 2.050 3.638 ( 0.000 -1.406 -1.185) 1.839 4.421 ( 0.000 -0.121 -0.499) 0.513 4.470 ( -0.000 3.368 0.248) 3.377 4.729 ( -0.000 1.247 1.574) 2.008 4.933 ( -0.000 15.461 -11.602) 19.330 9.862 ( 0.000 -5.174 3.012) 5.987 10.554 ( 0.000 -14.135 9.139) 16.832 ======================= Grid point 241 (81/116) ======================= q-point: ( 0.40 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 12.830 8.631 7.289) 17.095 1.009 ( 5.185 10.191 11.784) 16.420 1.237 ( 2.581 5.633 -2.029) 6.520 1.467 ( -1.905 15.641 -4.083) 16.277 1.718 ( 8.076 9.919 3.644) 13.300 2.061 ( -3.188 -1.878 3.699) 5.231 2.245 ( 3.160 0.344 3.344) 4.614 2.381 ( 7.249 4.082 0.654) 8.345 2.612 ( 4.869 6.578 -6.292) 10.323 3.113 ( -3.018 -8.196 2.973) 9.226 3.379 ( -7.271 1.428 2.964) 7.981 3.412 ( -1.534 -1.523 -2.220) 3.098 3.543 ( 1.614 -3.744 -3.092) 5.116 3.602 ( -0.647 -1.509 -0.579) 1.741 3.645 ( 2.743 0.249 -0.489) 2.797 4.420 ( 0.063 0.098 -0.724) 0.733 4.523 ( 2.314 2.687 1.407) 3.815 4.753 ( 0.481 1.164 1.570) 2.012 5.056 ( 2.758 8.215 -12.705) 15.379 9.786 ( -3.032 -4.893 2.922) 6.455 10.393 ( -6.345 -10.123 10.692) 16.032 ======================= Grid point 242 (82/116) ======================= q-point: ( 0.50 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 5.469 5.828 4.628) 9.236 1.231 ( 6.062 5.722 9.126) 12.360 1.337 ( 3.023 1.593 -0.335) 3.433 1.582 ( 3.234 10.976 -5.945) 12.894 1.844 ( 0.181 -0.206 4.181) 4.190 2.047 ( -1.516 3.619 3.185) 5.054 2.388 ( 6.235 3.978 2.296) 7.744 2.535 ( 3.996 4.169 -2.762) 6.401 2.823 ( 14.415 8.232 -9.822) 19.288 2.992 ( -2.799 -6.336 4.267) 8.136 3.262 ( -8.450 3.096 1.985) 9.216 3.358 ( -1.551 -5.723 -1.571) 6.134 3.546 ( 0.158 -1.435 -1.839) 2.338 3.587 ( -0.734 5.494 -0.121) 5.544 3.710 ( 6.236 1.147 1.177) 6.449 4.420 ( 0.421 -0.203 -1.111) 1.205 4.590 ( 1.761 0.033 1.797) 2.516 4.777 ( 0.339 0.673 1.773) 1.927 5.081 ( -0.712 1.434 -9.074) 9.214 9.704 ( -2.542 -2.624 2.316) 4.326 10.221 ( -7.048 -7.161 8.483) 13.150 ======================= Grid point 243 (83/116) ======================= q-point: ( 0.60 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 0.960 4.102 1.966) 4.649 1.334 ( -2.183 -0.125 0.425) 2.227 1.389 ( 2.455 2.869 7.667) 8.546 1.781 ( 7.710 1.190 -0.003) 7.801 1.812 ( 0.502 -1.194 -1.905) 2.304 2.094 ( -1.436 9.488 1.301) 9.684 2.494 ( 2.142 2.204 0.052) 3.074 2.592 ( 2.662 -1.036 -5.548) 6.240 2.923 ( -2.223 0.152 0.950) 2.422 3.061 ( -1.449 2.806 4.559) 5.546 3.239 ( -0.678 -8.469 -0.717) 8.526 3.269 ( 6.212 9.203 -6.422) 12.826 3.506 ( -2.618 2.474 -1.425) 3.873 3.638 ( 1.794 3.049 -1.329) 3.779 3.941 ( 11.754 6.524 2.918) 13.756 4.425 ( 1.213 -0.630 -1.496) 2.027 4.578 ( -1.786 -3.328 1.097) 3.933 4.789 ( -0.231 0.174 1.804) 1.827 5.010 ( -3.188 -2.835 -3.847) 5.745 9.664 ( -0.883 -0.710 1.540) 1.912 10.062 ( -6.383 -5.298 5.929) 10.196 ======================= Grid point 244 (84/116) ======================= q-point: ( 0.70 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( -1.046 2.561 1.257) 3.038 1.297 ( -1.906 0.069 0.143) 1.913 1.432 ( -1.934 -0.515 7.111) 7.387 1.732 ( -2.921 -1.379 0.519) 3.272 1.923 ( 5.403 -2.473 -1.302) 6.083 2.209 ( 2.549 8.193 -1.758) 8.758 2.554 ( 2.278 3.776 -0.577) 4.447 2.595 ( 1.286 -0.379 -2.469) 2.810 2.866 ( -5.328 2.196 -2.921) 6.460 2.973 ( -6.392 -5.394 1.780) 8.551 3.204 ( 2.936 -0.490 3.367) 4.494 3.388 ( -2.001 4.479 1.608) 5.162 3.542 ( -0.294 6.999 -2.484) 7.433 3.737 ( 6.696 2.218 -7.029) 9.958 4.167 ( 5.889 1.234 -0.478) 6.036 4.440 ( 1.223 -0.284 -0.996) 1.603 4.493 ( -3.071 -4.255 3.034) 6.061 4.788 ( -0.609 -0.288 1.538) 1.679 4.927 ( 0.607 -2.825 -0.332) 2.909 9.663 ( 0.319 0.199 0.577) 0.689 9.937 ( -4.586 -3.606 5.026) 7.701 ======================= Grid point 245 (85/116) ======================= q-point: (-0.20 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( -4.669 -0.617 1.497) 4.942 1.251 ( -4.059 0.047 3.566) 5.403 1.402 ( -1.274 -1.363 3.818) 4.250 1.690 ( -1.538 1.153 0.594) 2.011 1.961 ( 2.715 -2.806 -0.731) 3.973 2.271 ( -0.687 1.747 -1.595) 2.463 2.614 ( -1.731 4.168 0.658) 4.561 2.624 ( -4.872 4.507 -3.695) 7.596 2.753 ( 0.688 -5.512 -3.525) 6.579 2.875 ( 1.112 -0.918 3.231) 3.539 3.294 ( 3.232 2.876 1.757) 4.670 3.393 ( -4.041 6.204 3.156) 8.049 3.554 ( -3.897 4.192 -3.844) 6.895 3.734 ( -2.893 -4.775 -6.484) 8.556 4.183 ( -3.000 -4.204 -0.827) 5.231 4.404 ( -1.355 -2.970 4.202) 5.321 4.448 ( 0.298 0.102 -1.856) 1.882 4.773 ( -0.399 -1.438 1.942) 2.450 5.035 ( 10.201 2.108 -0.696) 10.440 9.674 ( 0.466 0.227 -1.157) 1.268 9.873 ( -1.547 -1.889 6.763) 7.190 ======================= Grid point 251 (86/116) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( -0.000 11.910 6.093) 13.379 1.111 ( -0.000 8.124 12.075) 14.553 1.288 ( -0.000 7.767 -2.922) 8.299 1.615 ( -0.000 14.209 -13.770) 19.787 1.777 ( -0.000 8.282 10.551) 13.413 2.085 ( 0.000 -1.858 2.200) 2.879 2.257 ( -0.000 2.069 7.646) 7.921 2.353 ( -0.000 10.952 -0.007) 10.952 2.605 ( 0.000 2.760 -6.549) 7.107 3.074 ( 0.000 -7.333 2.661) 7.801 3.418 ( 0.000 -6.057 5.125) 7.934 3.439 ( 0.000 -4.011 -5.149) 6.527 3.445 ( 0.000 1.485 -3.149) 3.481 3.607 ( -0.000 2.880 -0.212) 2.888 3.648 ( -0.000 2.476 -0.020) 2.476 4.412 ( 0.000 -0.200 -0.610) 0.642 4.535 ( -0.000 1.786 1.922) 2.624 4.771 ( -0.000 1.623 1.334) 2.101 5.077 ( 0.000 7.190 -11.286) 13.382 9.769 ( 0.000 -5.219 2.545) 5.806 10.373 ( 0.000 -10.639 8.498) 13.617 ======================= Grid point 252 (87/116) ======================= q-point: ( 0.50 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 7.736 8.088 4.875) 12.207 1.243 ( 2.497 5.254 8.107) 9.978 1.353 ( 0.070 6.290 -1.268) 6.417 1.672 ( -2.817 10.724 -9.354) 14.506 1.847 ( 0.318 -2.614 4.861) 5.528 2.094 ( 1.617 2.877 0.805) 3.397 2.354 ( 3.948 3.634 6.734) 8.610 2.558 ( 0.235 8.396 2.397) 8.735 2.655 ( 9.694 10.833 -9.059) 17.129 2.988 ( -1.898 -6.810 3.131) 7.732 3.310 ( -3.686 -6.661 1.936) 7.855 3.389 ( -0.099 -2.442 -5.523) 6.040 3.502 ( 2.614 -0.149 0.638) 2.694 3.639 ( 0.738 0.268 -1.536) 1.725 3.684 ( -0.698 10.761 1.304) 10.862 4.411 ( 0.051 -0.350 -0.728) 0.809 4.568 ( 1.299 -0.163 2.731) 3.028 4.790 ( -0.096 1.143 1.202) 1.661 5.084 ( -0.932 2.230 -8.659) 8.990 9.716 ( -1.358 -3.399 1.909) 4.128 10.263 ( -3.712 -8.860 6.207) 11.437 ======================= Grid point 253 (88/116) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 3.128 3.868 3.000) 5.809 1.338 ( 1.258 -0.220 0.952) 1.594 1.422 ( 1.370 6.132 3.679) 7.281 1.719 ( 1.612 6.013 -2.878) 6.859 1.800 ( -1.522 -3.489 0.581) 3.850 2.194 ( 2.221 7.848 -0.757) 8.191 2.453 ( 2.181 -1.058 1.900) 3.080 2.573 ( -0.335 2.116 -1.863) 2.839 2.936 ( 0.780 -2.353 3.693) 4.448 3.019 ( 12.161 15.081 -1.273) 19.415 3.181 ( -2.783 -6.953 -0.708) 7.523 3.337 ( -2.926 2.640 -4.875) 6.269 3.500 ( -0.199 -1.306 -1.136) 1.743 3.667 ( 1.384 0.668 1.574) 2.200 3.863 ( 5.979 11.878 0.888) 13.328 4.402 ( 0.057 -0.465 -0.857) 0.976 4.569 ( -0.743 -3.343 1.980) 3.956 4.800 ( -0.180 0.155 1.278) 1.299 5.021 ( -3.003 -2.543 -4.708) 6.136 9.676 ( -0.939 -1.321 1.214) 2.025 10.121 ( -4.911 -6.824 3.883) 9.261 ======================= Grid point 254 (89/116) ======================= q-point: ( 0.70 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( -0.096 2.602 1.208) 2.870 1.320 ( -1.054 -0.503 -0.965) 1.516 1.490 ( -1.574 0.545 4.808) 5.089 1.754 ( -0.074 0.240 1.261) 1.286 1.815 ( 3.888 0.682 -1.996) 4.423 2.288 ( -2.083 7.574 -0.443) 7.868 2.458 ( 5.205 -4.498 -1.369) 7.014 2.606 ( 0.461 4.311 -0.194) 4.340 2.944 ( -1.866 0.357 1.383) 2.350 3.045 ( -3.761 -5.979 -4.186) 8.211 3.237 ( -2.514 8.185 7.023) 11.074 3.431 ( 4.882 8.729 -2.887) 10.410 3.525 ( 6.989 2.637 -4.595) 8.770 3.686 ( -0.862 1.056 -0.433) 1.431 4.083 ( 6.203 5.392 0.727) 8.251 4.408 ( 1.331 0.066 -0.356) 1.379 4.496 ( -2.308 -4.993 1.209) 5.632 4.795 ( -0.302 -0.668 0.749) 1.048 4.907 ( -3.186 -5.390 -0.963) 6.335 9.664 ( -0.104 -0.142 0.558) 0.585 9.988 ( -4.294 -4.879 2.754) 7.059 ======================= Grid point 255 (90/116) ======================= q-point: (-0.20 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( -2.217 0.259 -0.040) 2.233 1.312 ( -1.233 2.209 0.188) 2.537 1.436 ( -2.999 -3.208 4.588) 6.351 1.750 ( -2.513 0.661 2.662) 3.720 1.875 ( 3.457 -0.754 -1.855) 3.995 2.295 ( -0.576 3.282 -1.871) 3.822 2.550 ( 7.019 -3.992 0.681) 8.103 2.658 ( 0.019 3.968 0.202) 3.973 2.875 ( -9.203 -0.117 -3.791) 9.954 2.904 ( -2.304 2.007 -0.814) 3.162 3.324 ( 0.010 7.212 6.742) 9.872 3.497 ( -0.765 4.536 1.008) 4.709 3.632 ( -2.765 -1.936 -1.322) 3.624 3.711 ( 2.927 4.822 -7.967) 9.762 4.151 ( 0.521 -0.718 -1.433) 1.685 4.418 ( -1.205 -3.650 3.534) 5.221 4.433 ( -0.104 -1.833 0.005) 1.836 4.772 ( -1.105 -2.027 0.983) 2.510 4.878 ( 6.516 -1.387 -0.746) 6.703 9.667 ( 0.188 0.119 -0.366) 0.429 9.899 ( -2.092 -3.198 3.665) 5.295 ======================= Grid point 262 (91/116) ======================= q-point: ( 0.50 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( -0.000 8.173 3.575) 8.921 1.289 ( -0.000 2.420 5.265) 5.794 1.415 ( -0.000 5.906 -0.378) 5.918 1.807 ( -0.000 13.554 -11.161) 17.558 1.813 ( 0.000 -4.316 4.852) 6.494 2.064 ( 0.000 -2.088 -0.607) 2.174 2.387 ( -0.000 4.473 7.998) 9.164 2.560 ( 0.000 -0.809 -6.444) 6.494 2.782 ( -0.000 23.355 5.377) 23.966 2.936 ( 0.000 -7.202 1.030) 7.276 3.273 ( 0.000 -7.439 -1.981) 7.698 3.351 ( 0.000 -4.473 1.095) 4.605 3.441 ( 0.000 -0.317 -0.481) 0.576 3.648 ( 0.000 1.231 -3.345) 3.564 3.825 ( -0.000 13.543 0.661) 13.559 4.408 ( -0.000 0.052 -0.023) 0.057 4.563 ( -0.000 -0.932 3.439) 3.563 4.806 ( -0.000 0.989 0.363) 1.053 5.079 ( 0.000 0.065 -7.201) 7.201 9.701 ( 0.000 -2.717 1.213) 2.976 10.221 ( 0.000 -8.715 3.477) 9.383 ======================= Grid point 263 (92/116) ======================= q-point: ( 0.60 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 4.027 4.156 1.953) 6.108 1.319 ( 0.864 -0.945 1.437) 1.925 1.477 ( 0.458 5.593 0.286) 5.619 1.769 ( -1.437 -1.868 2.443) 3.395 1.837 ( -4.503 5.929 -4.548) 8.724 2.140 ( 7.833 2.749 -3.121) 8.868 2.465 ( -0.228 3.216 4.987) 5.939 2.556 ( 2.194 0.214 -3.814) 4.405 2.880 ( 1.773 -5.465 3.544) 6.750 3.056 ( 2.599 16.002 4.032) 16.706 3.181 ( -1.748 -3.749 1.345) 4.350 3.296 ( 1.633 -1.661 -5.827) 6.275 3.498 ( 3.102 -0.496 0.015) 3.142 3.634 ( -0.109 0.480 -0.293) 0.573 3.964 ( -0.098 13.355 -0.162) 13.356 4.405 ( -0.474 0.304 0.125) 0.577 4.558 ( -0.637 -2.404 2.794) 3.740 4.810 ( -0.383 0.286 0.075) 0.484 5.023 ( -2.137 -3.159 -4.640) 6.006 9.678 ( -0.424 -1.318 0.588) 1.505 10.122 ( -2.402 -7.291 1.025) 7.744 ======================= Grid point 264 (93/116) ======================= q-point: ( 0.70 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 2.448 1.388 0.735) 2.909 1.314 ( 0.186 -1.548 0.029) 1.560 1.520 ( -0.510 0.043 -0.505) 0.719 1.759 ( 1.435 1.264 0.597) 2.003 1.810 ( -2.462 2.910 -1.233) 4.006 2.293 ( 6.957 0.738 -1.293) 7.114 2.445 ( -5.700 3.217 0.599) 6.573 2.612 ( 3.013 2.692 -1.118) 4.192 2.926 ( 4.428 -2.203 4.498) 6.685 3.015 ( -2.676 -7.468 1.241) 8.030 3.326 ( 5.930 2.270 -8.522) 10.627 3.388 ( 5.802 14.137 3.531) 15.684 3.501 ( -1.909 2.733 0.397) 3.357 3.675 ( 2.294 -1.020 1.654) 3.007 4.085 ( 1.519 7.316 0.200) 7.475 4.406 ( -0.278 1.298 0.066) 1.329 4.500 ( -2.965 -3.543 0.594) 4.658 4.798 ( -0.739 -0.631 0.119) 0.980 4.911 ( -3.817 -5.162 -1.736) 6.650 9.666 ( -0.174 -0.279 0.220) 0.395 10.006 ( -3.106 -5.434 -0.339) 6.268 ======================= Grid point 265 (94/116) ======================= q-point: ( 0.80 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( 0.002 0.003 -0.000) 0.003 1.339 ( 0.790 1.369 -0.000) 1.581 1.458 ( -2.511 -4.349 -0.000) 5.022 1.781 ( -1.077 -1.865 -0.000) 2.153 1.836 ( 2.089 3.617 0.000) 4.177 2.342 ( -0.334 -0.579 -0.000) 0.668 2.431 ( 1.329 2.303 -0.000) 2.659 2.685 ( 1.370 2.373 -0.000) 2.740 2.928 ( -0.971 -1.682 -0.000) 1.942 2.950 ( -0.995 -1.723 0.000) 1.990 3.440 ( 3.678 6.371 0.000) 7.357 3.515 ( 1.170 2.027 -0.000) 2.341 3.627 ( -2.262 -3.918 -0.000) 4.524 3.667 ( 5.317 9.210 -0.000) 10.635 4.157 ( 0.731 1.266 0.000) 1.462 4.410 ( -0.563 -0.974 0.000) 1.125 4.417 ( -1.429 -2.475 -0.000) 2.858 4.783 ( -0.107 -0.186 -0.000) 0.215 4.799 ( -2.026 -3.509 -0.000) 4.052 9.665 ( 0.063 0.110 -0.000) 0.127 9.908 ( -2.198 -3.808 -0.000) 4.397 ======================= Grid point 274 (95/116) ======================= q-point: ( 0.60 0.60 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( -0.000 3.101 0.326) 3.118 1.300 ( 0.000 -1.523 0.541) 1.616 1.514 ( -0.000 3.008 -2.624) 3.991 1.755 ( 0.000 -3.931 2.231) 4.520 2.009 ( 0.000 -1.718 -1.545) 2.311 2.011 ( -0.000 11.642 -3.803) 12.247 2.520 ( 0.000 0.858 -3.006) 3.126 2.528 ( -0.000 3.441 5.282) 6.304 2.816 ( 0.000 -4.956 3.132) 5.862 3.101 ( 0.000 -7.682 -1.503) 7.828 3.250 ( -0.000 15.457 4.600) 16.127 3.275 ( 0.000 -2.609 -0.584) 2.674 3.425 ( 0.000 -0.464 -1.177) 1.265 3.658 ( -0.000 2.478 -0.635) 2.558 4.090 ( -0.000 9.617 0.558) 9.633 4.416 ( -0.000 0.364 1.105) 1.164 4.561 ( -0.000 -0.643 1.201) 1.362 4.815 ( 0.000 0.069 -0.987) 0.990 4.992 ( 0.000 -3.803 -3.104) 4.909 9.672 ( 0.000 -0.733 0.085) 0.738 10.070 ( 0.000 -6.484 -1.703) 6.704 ======================= Grid point 275 (96/116) ======================= q-point: ( 0.70 0.60 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 2.543 0.578 -0.597) 2.675 1.293 ( 0.482 -1.138 0.483) 1.327 1.507 ( -0.288 -1.767 -5.555) 5.837 1.733 ( 1.286 -1.952 0.341) 2.362 1.917 ( -5.383 2.722 -0.184) 6.034 2.197 ( 5.728 4.295 0.183) 7.162 2.553 ( 1.646 3.667 -0.039) 4.019 2.577 ( 0.793 2.927 0.367) 3.055 2.818 ( 3.966 -4.527 5.107) 7.893 2.984 ( -3.175 -8.147 -0.117) 8.745 3.251 ( 1.415 1.719 -4.712) 5.212 3.401 ( 3.721 4.455 -0.299) 5.812 3.507 ( 5.985 2.513 2.733) 7.043 3.683 ( -1.396 3.928 2.986) 5.128 4.150 ( -1.375 3.643 1.923) 4.343 4.426 ( -0.064 0.726 1.260) 1.456 4.527 ( -2.622 -1.646 -2.585) 4.033 4.804 ( -0.528 -0.467 -1.186) 1.380 4.929 ( -2.821 -1.413 -0.732) 3.239 9.666 ( -0.076 -0.111 -0.004) 0.135 9.986 ( -1.471 -4.931 -3.459) 6.200 ======================= Grid point 287 (97/116) ======================= q-point: (-0.30 -0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 0.000 -1.104 -1.389) 1.774 1.277 ( 0.000 -1.423 -0.904) 1.686 1.457 ( 0.000 -3.315 -7.305) 8.022 1.692 ( 0.000 -2.689 -0.058) 2.690 1.996 ( -0.000 0.737 0.148) 0.752 2.205 ( -0.000 6.232 3.161) 6.988 2.558 ( -0.000 3.572 0.408) 3.595 2.560 ( 0.000 -2.940 0.381) 2.965 2.781 ( -0.000 -1.362 3.641) 3.888 2.962 ( 0.000 -4.131 -0.944) 4.238 3.260 ( -0.000 2.253 -1.308) 2.605 3.332 ( 0.000 -1.903 -4.021) 4.449 3.490 ( -0.000 1.659 3.454) 3.832 3.751 ( -0.000 1.808 5.348) 5.645 4.202 ( -0.000 1.211 3.618) 3.816 4.436 ( -0.000 0.363 2.030) 2.062 4.501 ( 0.000 -5.524 -5.951) 8.120 4.797 ( 0.000 -0.570 -2.031) 2.110 4.979 ( -0.000 5.678 0.595) 5.709 9.668 ( -0.000 0.220 0.257) 0.338 9.936 ( 0.000 -3.653 -5.816) 6.868 ======================= Grid point 344 (98/116) ======================= q-point: ( 0.30 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.499 ( -0.000 0.000 15.210) 15.210 0.499 ( -0.000 0.000 15.210) 15.210 1.207 ( -0.000 0.000 27.398) 27.398 1.212 ( 0.000 0.000 -14.673) 14.673 1.212 ( 0.000 -0.000 -14.673) 14.673 2.246 ( -0.000 0.000 4.443) 4.443 2.246 ( -0.000 0.000 4.443) 4.443 2.319 ( -0.000 0.000 1.512) 1.512 2.365 ( 0.000 -0.000 -0.488) 0.488 3.392 ( -0.000 0.000 0.395) 0.395 3.458 ( 0.000 0.000 1.062) 1.062 3.458 ( -0.000 0.000 1.062) 1.062 3.585 ( 0.000 -0.000 -11.708) 11.708 3.619 ( 0.000 -0.000 -1.059) 1.059 3.619 ( 0.000 -0.000 -1.059) 1.059 4.420 ( 0.000 -0.000 -0.274) 0.274 4.420 ( 0.000 -0.000 -0.274) 0.274 4.721 ( -0.000 0.000 1.359) 1.359 4.721 ( -0.000 0.000 1.359) 1.359 9.933 ( -0.000 0.000 3.082) 3.082 10.738 ( 0.000 -0.000 -1.585) 1.585 ======================= Grid point 345 (99/116) ======================= q-point: ( 0.40 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 10.899 6.293 12.405) 17.671 0.761 ( 16.014 9.246 8.863) 20.505 1.142 ( 3.511 2.027 -13.271) 13.877 1.258 ( 3.440 1.986 4.533) 6.027 1.514 ( 15.187 8.768 5.383) 18.344 2.130 ( -5.623 -3.247 3.942) 7.596 2.290 ( -2.110 -1.218 1.925) 3.105 2.331 ( 3.994 2.306 1.622) 4.888 2.472 ( 6.531 3.771 -1.421) 7.674 3.271 ( -5.954 -3.438 1.143) 6.970 3.374 ( -5.057 -2.920 2.410) 6.317 3.443 ( -4.043 -2.334 -4.557) 6.524 3.589 ( -0.418 -0.241 -1.958) 2.017 3.620 ( 4.298 2.482 -1.690) 5.243 3.627 ( -0.947 -0.547 -1.822) 2.125 4.415 ( -0.133 -0.077 -0.259) 0.301 4.467 ( 3.492 2.016 0.031) 4.033 4.740 ( 1.001 0.578 1.221) 1.682 4.859 ( 8.731 5.041 -5.525) 11.496 9.884 ( -4.598 -2.654 2.953) 6.075 10.601 ( -9.478 -5.472 4.449) 11.814 ======================= Grid point 346 (100/116) ======================= q-point: ( 0.50 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 6.798 3.925 3.088) 8.435 1.131 ( 11.403 6.584 6.662) 14.757 1.310 ( 12.984 7.496 -3.191) 15.328 1.347 ( 2.375 1.371 0.117) 2.744 1.822 ( 5.455 3.150 7.304) 9.645 2.056 ( -2.079 -1.200 3.200) 4.000 2.312 ( 5.337 3.082 0.482) 6.182 2.443 ( 5.280 3.049 -2.264) 6.504 2.647 ( 10.330 5.964 -7.239) 13.953 3.132 ( -6.242 -3.604 0.932) 7.267 3.250 ( -6.294 -3.634 4.998) 8.820 3.404 ( 1.740 1.005 -1.505) 2.511 3.557 ( -0.469 -0.271 -1.034) 1.167 3.560 ( -3.896 -2.249 -2.799) 5.299 3.696 ( 2.676 1.545 -0.324) 3.107 4.415 ( 0.304 0.176 -0.615) 0.708 4.564 ( 3.745 2.162 0.677) 4.376 4.770 ( 0.950 0.549 1.301) 1.702 4.999 ( 4.535 2.618 -7.216) 8.916 9.774 ( -4.821 -2.784 2.597) 6.143 10.389 ( -9.791 -5.653 6.956) 13.274 ======================= Grid point 347 (101/116) ======================= q-point: ( 0.60 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 4.202 2.426 -0.030) 4.853 1.340 ( 1.586 0.916 3.853) 4.266 1.363 ( 2.551 1.473 1.948) 3.531 1.653 ( 14.840 8.568 1.505) 17.202 1.856 ( -2.094 -1.209 1.052) 2.637 2.016 ( -1.951 -1.126 2.994) 3.747 2.447 ( 3.397 1.961 1.382) 4.159 2.548 ( 4.471 2.581 -6.263) 8.116 2.914 ( 6.536 3.773 -3.811) 8.455 3.029 ( 5.258 3.035 -7.064) 9.314 3.132 ( -5.302 -3.061 7.990) 10.066 3.427 ( -0.736 -0.425 0.710) 1.107 3.428 ( -5.980 -3.453 -3.319) 7.662 3.593 ( 2.565 1.481 0.559) 3.014 3.825 ( 9.553 5.516 1.316) 11.110 4.423 ( 0.628 0.363 -1.229) 1.427 4.612 ( -0.220 -0.127 -0.286) 0.383 4.791 ( 0.353 0.204 1.556) 1.609 5.025 ( -0.424 -0.245 -3.191) 3.228 9.694 ( -2.476 -1.429 1.832) 3.396 10.193 ( -8.557 -4.940 5.575) 11.345 ======================= Grid point 348 (102/116) ======================= q-point: ( 0.70 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 1.851 1.068 0.827) 2.291 1.305 ( -1.603 -0.925 -0.114) 1.854 1.458 ( 1.016 0.586 7.141) 7.236 1.775 ( -3.939 -2.274 -1.313) 4.734 1.988 ( 12.451 7.188 0.425) 14.383 1.994 ( -0.612 -0.353 1.026) 1.245 2.501 ( 1.809 1.044 0.187) 2.097 2.589 ( 0.816 0.471 -5.615) 5.694 2.848 ( -3.438 -1.985 -2.609) 4.751 3.059 ( -3.870 -2.234 5.904) 7.405 3.281 ( -4.391 -2.535 -1.453) 5.274 3.299 ( 8.079 4.664 -2.990) 9.796 3.418 ( 1.889 1.091 -0.577) 2.256 3.665 ( 4.447 2.568 -2.224) 5.596 4.093 ( 9.808 5.662 0.360) 11.330 4.432 ( 0.583 0.337 -1.775) 1.899 4.563 ( -2.934 -1.694 0.648) 3.449 4.798 ( -0.192 -0.111 1.839) 1.852 4.973 ( -2.673 -1.543 0.146) 3.090 9.667 ( -0.473 -0.273 0.940) 1.087 10.033 ( -6.383 -3.685 4.682) 8.731 ======================= Grid point 355 (103/116) ======================= q-point: ( 0.40 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( -0.000 7.648 11.587) 13.883 0.900 ( -0.000 16.879 11.634) 20.500 1.121 ( 0.000 5.554 -8.628) 10.261 1.287 ( 0.000 12.001 -14.593) 18.894 1.525 ( -0.000 13.977 15.901) 21.171 2.181 ( 0.000 -6.070 0.822) 6.126 2.258 ( -0.000 0.276 5.319) 5.326 2.302 ( 0.000 -1.900 1.283) 2.292 2.485 ( -0.000 6.911 -1.706) 7.119 3.245 ( 0.000 -8.388 2.162) 8.662 3.428 ( 0.000 -2.375 -5.849) 6.313 3.476 ( 0.000 -1.226 -1.255) 1.754 3.545 ( 0.000 -4.469 0.972) 4.574 3.575 ( -0.000 4.677 -0.155) 4.680 3.620 ( 0.000 -1.561 -1.625) 2.253 4.416 ( 0.000 -0.252 -0.358) 0.438 4.470 ( -0.000 4.203 -0.149) 4.205 4.744 ( -0.000 1.304 1.126) 1.723 4.850 ( -0.000 9.746 -4.361) 10.678 9.895 ( 0.000 -5.223 2.601) 5.835 10.616 ( 0.000 -9.418 2.892) 9.852 ======================= Grid point 356 (104/116) ======================= q-point: ( 0.50 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( 11.643 6.905 7.267) 15.364 1.109 ( 2.158 11.754 3.704) 12.511 1.194 ( 4.552 7.024 -1.069) 8.437 1.396 ( 1.950 11.615 -8.063) 14.273 1.808 ( 6.430 10.915 9.214) 15.665 2.091 ( -2.654 -2.367 1.808) 3.989 2.273 ( 1.907 2.204 1.776) 3.413 2.387 ( 5.709 3.424 0.487) 6.675 2.549 ( 2.688 3.464 -4.678) 6.412 3.145 ( -2.794 -7.328 2.525) 8.239 3.385 ( -1.101 -0.455 -2.550) 2.814 3.398 ( -5.477 0.829 0.321) 5.549 3.523 ( 1.630 -3.428 0.380) 3.815 3.581 ( -1.121 -0.984 -2.820) 3.190 3.644 ( 2.354 0.559 0.184) 2.426 4.414 ( -0.015 -0.102 -0.409) 0.421 4.536 ( 2.502 3.616 0.812) 4.472 4.768 ( 0.567 1.251 0.937) 1.662 4.955 ( 2.724 6.683 -5.729) 9.215 9.816 ( -3.032 -5.093 2.084) 6.283 10.475 ( -5.570 -9.104 4.383) 11.538 ======================= Grid point 357 (105/116) ======================= q-point: ( 0.60 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 3.226 6.995 0.145) 7.705 1.300 ( 7.006 5.138 3.390) 9.326 1.336 ( 2.924 2.129 0.199) 3.623 1.542 ( 6.568 9.365 -0.510) 11.450 1.889 ( -2.401 -2.271 2.845) 4.361 2.074 ( -0.947 2.755 1.824) 3.437 2.425 ( 4.553 4.728 3.768) 7.568 2.504 ( 1.019 4.658 -2.080) 5.202 2.718 ( 15.415 9.234 -8.935) 20.068 3.025 ( -3.772 -5.039 1.333) 6.434 3.284 ( -6.865 1.141 2.500) 7.395 3.343 ( -1.486 -6.662 -1.237) 6.937 3.529 ( -0.615 -1.250 -1.351) 1.941 3.591 ( 0.001 6.510 1.035) 6.592 3.714 ( 7.499 1.792 -0.440) 7.723 4.410 ( 0.156 -0.359 -0.637) 0.748 4.602 ( 1.109 0.632 0.280) 1.307 4.793 ( 0.525 0.787 0.967) 1.353 5.013 ( 0.738 1.580 -2.979) 3.451 9.726 ( -2.643 -2.946 1.380) 4.191 10.288 ( -6.988 -7.632 3.668) 10.978 ======================= Grid point 358 (106/116) ======================= q-point: ( 0.70 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( 0.812 4.808 -0.138) 4.878 1.330 ( -1.874 -0.478 -0.723) 2.064 1.457 ( 3.547 3.232 3.986) 6.238 1.783 ( 8.478 1.826 0.104) 8.673 1.805 ( -0.831 -3.193 0.776) 3.389 2.112 ( -1.837 8.307 1.958) 8.730 2.504 ( 1.586 0.791 0.358) 1.808 2.537 ( 1.206 1.652 -2.995) 3.627 2.912 ( -4.308 0.364 -2.182) 4.843 3.093 ( 7.716 5.559 -0.639) 9.531 3.205 ( 0.538 1.013 -3.604) 3.782 3.247 ( -0.532 -1.987 2.228) 3.033 3.498 ( -2.243 1.708 -0.122) 2.822 3.632 ( 0.360 2.353 -0.050) 2.381 3.960 ( 11.710 6.576 0.805) 13.455 4.411 ( 0.918 -0.472 -0.929) 1.388 4.579 ( -1.869 -2.540 -0.860) 3.269 4.805 ( -0.017 0.021 0.969) 0.969 4.992 ( -1.829 -2.718 0.694) 3.348 9.678 ( -1.031 -0.996 0.677) 1.585 10.112 ( -6.089 -5.796 2.802) 8.861 ======================= Grid point 367 (107/116) ======================= q-point: ( 0.50 0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( -0.000 9.714 7.336) 12.173 1.227 ( -0.000 6.184 8.513) 10.522 1.246 ( -0.000 10.489 -3.877) 11.182 1.465 ( -0.000 14.864 -12.785) 19.606 1.876 ( -0.000 4.262 5.888) 7.269 2.099 ( 0.000 -1.420 0.114) 1.425 2.337 ( -0.000 3.097 6.609) 7.299 2.349 ( -0.000 11.910 -1.139) 11.964 2.555 ( -0.000 2.167 -1.648) 2.722 3.104 ( 0.000 -7.732 2.588) 8.154 3.376 ( 0.000 -5.024 -5.800) 7.673 3.413 ( -0.000 3.055 -2.448) 3.915 3.474 ( 0.000 -5.124 4.720) 6.967 3.580 ( 0.000 1.234 -2.994) 3.239 3.666 ( -0.000 3.643 2.169) 4.240 4.408 ( 0.000 -0.165 -0.123) 0.206 4.555 ( -0.000 2.976 1.436) 3.305 4.781 ( -0.000 1.505 0.409) 1.560 4.984 ( -0.000 6.339 -5.403) 8.329 9.792 ( 0.000 -5.510 1.313) 5.664 10.434 ( 0.000 -10.345 2.685) 10.688 ======================= Grid point 368 (108/116) ======================= q-point: ( 0.60 0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 6.882 6.770 3.793) 10.372 1.308 ( 0.209 4.132 3.119) 5.182 1.337 ( 1.717 7.567 -1.105) 7.838 1.578 ( 0.516 11.654 -6.629) 13.417 1.892 ( -0.513 -4.331 2.369) 4.963 2.091 ( 1.780 1.179 -1.134) 2.418 2.420 ( 2.197 4.150 4.601) 6.574 2.535 ( 4.040 1.329 -6.842) 8.057 2.632 ( 3.528 20.001 5.775) 21.115 3.019 ( -1.283 -6.729 2.136) 7.175 3.326 ( 1.645 -5.106 -3.987) 6.684 3.329 ( -5.035 -4.205 0.360) 6.570 3.514 ( 1.073 -0.764 1.317) 1.863 3.612 ( 4.076 2.932 -2.510) 5.613 3.702 ( -2.014 8.489 1.537) 8.859 4.406 ( -0.213 -0.270 -0.023) 0.345 4.594 ( 0.852 0.617 1.671) 1.974 4.797 ( 0.212 1.020 0.140) 1.051 5.016 ( -0.047 2.252 -3.390) 4.071 9.731 ( -1.340 -3.727 0.537) 3.997 10.303 ( -3.499 -9.499 1.088) 10.182 ======================= Grid point 369 (109/116) ======================= q-point: ( 0.70 0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 2.266 3.926 0.000) 4.533 1.342 ( -0.203 -0.351 0.000) 0.406 1.444 ( 3.339 5.783 -0.000) 6.677 1.701 ( 3.879 6.719 -0.000) 7.758 1.806 ( -2.703 -4.681 -0.000) 5.405 2.189 ( 3.718 6.440 -0.000) 7.436 2.464 ( -0.647 -1.121 -0.000) 1.294 2.563 ( 0.984 1.704 -0.000) 1.968 2.953 ( 0.947 1.641 -0.000) 1.895 3.017 ( 9.553 16.547 -0.000) 19.106 3.178 ( -4.439 -7.688 -0.000) 8.877 3.306 ( -0.117 -0.202 -0.000) 0.233 3.494 ( -0.634 -1.099 -0.000) 1.269 3.675 ( 0.676 1.172 -0.000) 1.353 3.867 ( 6.759 11.707 -0.000) 13.518 4.397 ( -0.186 -0.322 -0.000) 0.372 4.580 ( -1.640 -2.840 -0.000) 3.280 4.807 ( 0.016 0.027 -0.000) 0.032 4.994 ( -1.546 -2.677 -0.000) 3.091 9.684 ( -0.899 -1.558 -0.000) 1.799 10.143 ( -4.381 -7.589 -0.000) 8.762 ======================= Grid point 379 (110/116) ======================= q-point: ( 0.60 0.60 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( -0.000 6.329 2.693) 6.878 1.331 ( -0.000 -0.261 2.564) 2.577 1.401 ( -0.000 6.907 -2.399) 7.311 1.703 ( -0.000 15.592 -7.249) 17.195 1.853 ( 0.000 -4.315 1.931) 4.727 2.046 ( 0.000 -2.492 -2.332) 3.413 2.472 ( -0.000 4.425 7.283) 8.522 2.488 ( 0.000 1.838 -5.658) 5.949 2.854 ( -0.000 20.272 6.660) 21.338 2.964 ( 0.000 -5.797 4.154) 7.131 3.216 ( 0.000 -5.661 -6.863) 8.897 3.387 ( 0.000 -6.469 3.941) 7.575 3.435 ( 0.000 -0.231 -0.618) 0.660 3.612 ( 0.000 2.235 -2.743) 3.538 3.831 ( -0.000 12.156 0.170) 12.157 4.412 ( -0.000 0.341 0.750) 0.824 4.597 ( -0.000 -0.519 2.320) 2.377 4.804 ( -0.000 0.696 -0.748) 1.022 5.023 ( 0.000 0.365 -2.686) 2.711 9.707 ( 0.000 -2.962 -0.266) 2.974 10.232 ( 0.000 -9.588 -1.325) 9.679 ======================= Grid point 462 (111/116) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( -0.000 0.000 14.806) 14.806 0.668 ( -0.000 -0.000 14.806) 14.806 1.046 ( 0.000 -0.000 -14.789) 14.789 1.046 ( 0.000 -0.000 -14.789) 14.789 1.450 ( -0.000 0.000 15.451) 15.451 2.284 ( -0.000 0.000 2.350) 2.350 2.284 ( -0.000 -0.000 2.350) 2.350 2.339 ( -0.000 0.000 1.844) 1.844 2.360 ( 0.000 -0.000 -0.319) 0.319 3.394 ( -0.000 0.000 0.050) 0.050 3.466 ( 0.000 -0.000 -8.565) 8.565 3.469 ( 0.000 -0.000 0.825) 0.825 3.469 ( -0.000 0.000 0.825) 0.825 3.608 ( 0.000 0.000 -0.809) 0.809 3.608 ( 0.000 -0.000 -0.809) 0.809 4.417 ( 0.000 -0.000 -0.147) 0.147 4.417 ( 0.000 0.000 -0.147) 0.147 4.733 ( -0.000 0.000 0.826) 0.826 4.733 ( -0.000 0.000 0.826) 0.826 9.964 ( -0.000 0.000 2.205) 2.205 10.722 ( 0.000 -0.000 -1.235) 1.235 ======================= Grid point 463 (112/116) ======================= q-point: ( 0.50 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 6.151 3.551 2.291) 7.463 0.866 ( 13.007 7.510 9.845) 17.959 1.033 ( 8.227 4.750 -1.808) 9.670 1.194 ( 8.892 5.134 -10.671) 14.809 1.624 ( 11.115 6.417 8.540) 15.416 2.165 ( -5.646 -3.260 2.333) 6.925 2.307 ( -2.505 -1.446 1.109) 3.097 2.334 ( 2.730 1.576 -1.133) 3.350 2.463 ( 5.050 2.916 -0.160) 5.834 3.279 ( -5.912 -3.413 0.281) 6.832 3.385 ( -1.912 -1.104 -4.464) 4.980 3.407 ( -4.105 -2.370 3.352) 5.805 3.578 ( -1.205 -0.695 -0.186) 1.403 3.602 ( -1.436 -0.829 -2.604) 3.087 3.607 ( 4.788 2.764 -0.789) 5.584 4.413 ( -0.217 -0.125 -0.082) 0.264 4.467 ( 3.839 2.216 0.017) 4.433 4.750 ( 1.059 0.611 0.591) 1.358 4.824 ( 6.149 3.550 -1.382) 7.234 9.910 ( -4.590 -2.650 1.552) 5.523 10.629 ( -6.919 -3.995 1.142) 8.070 ======================= Grid point 464 (113/116) ======================= q-point: ( 0.60 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( 6.382 3.685 -5.537) 9.218 1.193 ( 10.681 6.166 4.968) 13.296 1.312 ( 3.679 2.124 -5.820) 7.205 1.343 ( 13.951 8.055 8.246) 18.097 1.891 ( 3.466 2.001 3.296) 5.185 2.086 ( -1.683 -0.971 2.175) 2.916 2.327 ( 7.241 4.181 2.155) 8.635 2.402 ( 3.835 2.214 -4.855) 6.571 2.576 ( 6.209 3.585 -4.912) 8.691 3.128 ( -6.725 -3.883 -1.505) 7.910 3.311 ( -5.159 -2.979 5.843) 8.344 3.396 ( 3.009 1.737 0.332) 3.491 3.522 ( -4.136 -2.388 -3.890) 6.160 3.556 ( 0.241 0.139 1.075) 1.110 3.687 ( 3.134 1.809 -1.389) 3.876 4.409 ( 0.036 0.021 -0.319) 0.322 4.565 ( 3.486 2.012 -0.448) 4.050 4.780 ( 1.133 0.654 0.578) 1.430 4.956 ( 4.667 2.695 -0.523) 5.415 9.794 ( -4.865 -2.809 0.866) 5.684 10.438 ( -9.137 -5.275 1.963) 10.731 ======================= Grid point 474 (114/116) ======================= q-point: ( 0.50 0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( -0.000 5.083 11.696) 12.753 0.967 ( -0.000 13.140 -5.703) 14.324 1.077 ( -0.000 11.605 7.357) 13.741 1.127 ( -0.000 12.525 -13.526) 18.434 1.648 ( -0.000 12.256 4.855) 13.182 2.182 ( 0.000 -6.335 -0.714) 6.376 2.308 ( -0.000 1.624 3.489) 3.848 2.312 ( 0.000 -2.865 0.346) 2.886 2.469 ( -0.000 5.547 -1.135) 5.662 3.270 ( 0.000 -7.751 1.987) 8.002 3.374 ( 0.000 -1.002 -2.743) 2.921 3.446 ( 0.000 -3.234 -3.465) 4.740 3.570 ( 0.000 -2.699 2.862) 3.934 3.577 ( -0.000 2.571 0.229) 2.581 3.606 ( -0.000 1.122 -0.753) 1.351 4.413 ( 0.000 -0.294 -0.132) 0.322 4.468 ( -0.000 4.524 -0.186) 4.528 4.752 ( -0.000 1.286 0.287) 1.318 4.822 ( -0.000 7.013 -0.983) 7.081 9.915 ( 0.000 -5.281 0.781) 5.339 10.632 ( 0.000 -7.493 0.425) 7.505 ======================= Grid point 475 (115/116) ======================= q-point: ( 0.60 0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 4.720 8.176 0.000) 9.441 1.094 ( 6.369 11.031 -0.000) 12.738 1.231 ( 3.331 5.770 0.000) 6.663 1.328 ( 7.045 12.202 -0.000) 14.089 1.867 ( 5.844 10.122 -0.000) 11.687 2.101 ( -1.742 -3.018 -0.000) 3.485 2.283 ( 1.920 3.326 -0.000) 3.841 2.390 ( 2.616 4.531 -0.000) 5.232 2.520 ( 1.192 2.064 -0.000) 2.384 3.161 ( -3.715 -6.434 -0.000) 7.430 3.367 ( -0.059 -0.102 -0.000) 0.117 3.397 ( -1.101 -1.907 -0.000) 2.202 3.545 ( -0.877 -1.518 -0.000) 1.753 3.548 ( -0.728 -1.261 0.000) 1.456 3.646 ( 0.806 1.397 -0.000) 1.613 4.412 ( -0.087 -0.151 -0.000) 0.174 4.541 ( 2.409 4.173 -0.000) 4.818 4.773 ( 0.704 1.220 -0.000) 1.408 4.923 ( 3.185 5.517 -0.000) 6.370 9.828 ( -2.989 -5.177 -0.000) 5.977 10.498 ( -5.033 -8.718 -0.000) 10.066 ======================= Grid point 586 (116/116) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( 0.000 -0.000 -0.000) 0.000 0.791 ( 0.000 -0.000 -0.000) 0.000 0.923 ( -0.000 0.000 0.000) 0.000 0.923 ( -0.000 0.000 0.000) 0.000 1.537 ( -0.000 0.000 0.000) 0.000 2.297 ( -0.000 -0.000 0.000) 0.000 2.297 ( -0.000 -0.000 0.000) 0.000 2.351 ( -0.000 0.000 0.000) 0.000 2.358 ( -0.000 0.000 0.000) 0.000 3.392 ( 0.000 -0.000 -0.000) 0.000 3.417 ( -0.000 0.000 0.000) 0.000 3.474 ( -0.000 0.000 0.000) 0.000 3.474 ( -0.000 0.000 0.000) 0.000 3.604 ( -0.000 0.000 0.000) 0.000 3.604 ( -0.000 0.000 0.000) 0.000 4.416 ( -0.000 0.000 0.000) 0.000 4.416 ( -0.000 0.000 0.000) 0.000 4.738 ( -0.000 0.000 0.000) 0.000 4.738 ( -0.000 0.000 0.000) 0.000 9.977 ( -0.000 0.000 0.000) 0.000 10.714 ( -0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/21000 10.0 167.248 167.248 170.960 0.000 -0.000 -0.000 3/21000 20.0 38.533 38.533 37.535 0.000 -0.000 -0.000 3/21000 30.0 16.170 16.170 15.903 0.000 -0.000 -0.000 3/21000 40.0 9.500 9.500 9.343 0.000 -0.000 -0.000 3/21000 50.0 6.649 6.649 6.518 0.000 -0.000 -0.000 3/21000 60.0 5.137 5.137 5.030 0.000 -0.000 -0.000 3/21000 70.0 4.222 4.222 4.149 0.000 -0.000 -0.000 3/21000 80.0 3.617 3.617 3.589 0.000 -0.000 -0.000 3/21000 90.0 3.193 3.193 3.213 0.000 -0.000 -0.000 3/21000 100.0 2.879 2.879 2.948 0.000 -0.000 -0.000 3/21000 110.0 2.638 2.638 2.751 0.000 -0.000 -0.000 3/21000 120.0 2.446 2.446 2.599 0.000 -0.000 -0.000 3/21000 130.0 2.287 2.287 2.475 0.000 -0.000 -0.000 3/21000 140.0 2.153 2.153 2.369 0.000 -0.000 -0.000 3/21000 150.0 2.037 2.037 2.277 0.000 -0.000 -0.000 3/21000 160.0 1.936 1.936 2.193 0.000 -0.000 -0.000 3/21000 170.0 1.845 1.845 2.117 0.000 -0.000 -0.000 3/21000 180.0 1.763 1.763 2.046 0.000 -0.000 -0.000 3/21000 190.0 1.689 1.689 1.979 0.000 -0.000 -0.000 3/21000 200.0 1.621 1.621 1.917 0.000 -0.000 -0.000 3/21000 210.0 1.559 1.559 1.857 0.000 -0.000 -0.000 3/21000 220.0 1.501 1.501 1.801 0.000 -0.000 -0.000 3/21000 230.0 1.447 1.447 1.748 0.000 -0.000 -0.000 3/21000 240.0 1.397 1.397 1.697 0.000 -0.000 -0.000 3/21000 250.0 1.350 1.350 1.649 0.000 -0.000 -0.000 3/21000 260.0 1.306 1.306 1.602 0.000 -0.000 -0.000 3/21000 270.0 1.265 1.265 1.559 0.000 -0.000 -0.000 3/21000 280.0 1.226 1.226 1.517 0.000 -0.000 -0.000 3/21000 290.0 1.190 1.190 1.477 0.000 -0.000 -0.000 3/21000 300.0 1.155 1.155 1.438 0.000 -0.000 -0.000 3/21000 310.0 1.123 1.123 1.402 0.000 -0.000 -0.000 3/21000 320.0 1.092 1.092 1.367 0.000 -0.000 -0.000 3/21000 330.0 1.063 1.063 1.334 0.000 -0.000 -0.000 3/21000 340.0 1.035 1.035 1.302 0.000 -0.000 -0.000 3/21000 350.0 1.008 1.008 1.271 0.000 -0.000 -0.000 3/21000 360.0 0.983 0.983 1.242 0.000 -0.000 -0.000 3/21000 370.0 0.959 0.959 1.214 0.000 -0.000 -0.000 3/21000 380.0 0.936 0.936 1.187 0.000 -0.000 -0.000 3/21000 390.0 0.915 0.915 1.161 0.000 -0.000 -0.000 3/21000 400.0 0.894 0.894 1.136 0.000 -0.000 -0.000 3/21000 410.0 0.874 0.874 1.112 0.000 -0.000 -0.000 3/21000 420.0 0.855 0.855 1.089 0.000 -0.000 -0.000 3/21000 430.0 0.836 0.836 1.067 0.000 -0.000 -0.000 3/21000 440.0 0.819 0.819 1.045 0.000 -0.000 -0.000 3/21000 450.0 0.802 0.802 1.025 0.000 -0.000 -0.000 3/21000 460.0 0.786 0.786 1.005 0.000 -0.000 -0.000 3/21000 470.0 0.770 0.770 0.986 0.000 -0.000 -0.000 3/21000 480.0 0.755 0.755 0.968 0.000 -0.000 -0.000 3/21000 490.0 0.741 0.741 0.950 0.000 -0.000 -0.000 3/21000 500.0 0.727 0.727 0.933 0.000 -0.000 -0.000 3/21000 510.0 0.713 0.713 0.916 0.000 -0.000 -0.000 3/21000 520.0 0.700 0.700 0.900 0.000 -0.000 -0.000 3/21000 530.0 0.688 0.688 0.885 0.000 -0.000 -0.000 3/21000 540.0 0.676 0.676 0.870 0.000 -0.000 -0.000 3/21000 550.0 0.664 0.664 0.855 0.000 -0.000 -0.000 3/21000 560.0 0.653 0.653 0.841 0.000 -0.000 -0.000 3/21000 570.0 0.642 0.642 0.828 0.000 -0.000 -0.000 3/21000 580.0 0.631 0.631 0.815 0.000 -0.000 -0.000 3/21000 590.0 0.621 0.621 0.802 0.000 -0.000 -0.000 3/21000 600.0 0.611 0.611 0.789 0.000 -0.000 -0.000 3/21000 610.0 0.602 0.602 0.777 0.000 -0.000 -0.000 3/21000 620.0 0.592 0.592 0.766 0.000 -0.000 -0.000 3/21000 630.0 0.583 0.583 0.754 0.000 -0.000 -0.000 3/21000 640.0 0.575 0.575 0.743 0.000 -0.000 -0.000 3/21000 650.0 0.566 0.566 0.733 0.000 -0.000 -0.000 3/21000 660.0 0.558 0.558 0.722 0.000 -0.000 -0.000 3/21000 670.0 0.550 0.550 0.712 0.000 -0.000 -0.000 3/21000 680.0 0.542 0.542 0.702 0.000 -0.000 -0.000 3/21000 690.0 0.535 0.535 0.693 0.000 -0.000 -0.000 3/21000 700.0 0.527 0.527 0.683 0.000 -0.000 -0.000 3/21000 710.0 0.520 0.520 0.674 0.000 -0.000 -0.000 3/21000 720.0 0.513 0.513 0.665 0.000 -0.000 -0.000 3/21000 730.0 0.506 0.506 0.657 0.000 -0.000 -0.000 3/21000 740.0 0.500 0.500 0.648 0.000 -0.000 -0.000 3/21000 750.0 0.493 0.493 0.640 0.000 -0.000 -0.000 3/21000 760.0 0.487 0.487 0.632 0.000 -0.000 -0.000 3/21000 770.0 0.481 0.481 0.624 0.000 -0.000 -0.000 3/21000 780.0 0.475 0.475 0.616 0.000 -0.000 -0.000 3/21000 790.0 0.469 0.469 0.609 0.000 -0.000 -0.000 3/21000 800.0 0.463 0.463 0.602 0.000 -0.000 -0.000 3/21000 810.0 0.458 0.458 0.595 0.000 -0.000 -0.000 3/21000 820.0 0.452 0.452 0.588 0.000 -0.000 -0.000 3/21000 830.0 0.447 0.447 0.581 0.000 -0.000 -0.000 3/21000 840.0 0.442 0.442 0.574 0.000 -0.000 -0.000 3/21000 850.0 0.437 0.437 0.568 0.000 -0.000 -0.000 3/21000 860.0 0.432 0.432 0.561 0.000 -0.000 -0.000 3/21000 870.0 0.427 0.427 0.555 0.000 -0.000 -0.000 3/21000 880.0 0.422 0.422 0.549 0.000 -0.000 -0.000 3/21000 890.0 0.418 0.418 0.543 0.000 -0.000 -0.000 3/21000 900.0 0.413 0.413 0.537 0.000 -0.000 -0.000 3/21000 910.0 0.409 0.409 0.532 0.000 -0.000 -0.000 3/21000 920.0 0.404 0.404 0.526 0.000 -0.000 -0.000 3/21000 930.0 0.400 0.400 0.521 0.000 -0.000 -0.000 3/21000 940.0 0.396 0.396 0.515 0.000 -0.000 -0.000 3/21000 950.0 0.392 0.392 0.510 0.000 -0.000 -0.000 3/21000 960.0 0.388 0.388 0.505 0.000 -0.000 -0.000 3/21000 970.0 0.384 0.384 0.500 0.000 -0.000 -0.000 3/21000 980.0 0.380 0.380 0.495 0.000 -0.000 -0.000 3/21000 990.0 0.376 0.376 0.490 0.000 -0.000 -0.000 3/21000 1000.0 0.373 0.373 0.485 0.000 -0.000 -0.000 3/21000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:00:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|