----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:22:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.706732680000000 4.706732680000000 2.904434535000000 b 4.706732680000000 -4.706732680000000 2.904434535000000 c 4.706732680000000 4.706732680000000 -2.904434535000000 Atomic positions (fractional): *1 O 0.00000000000000 0.27306006211004 0.27306006211004 15.999 2 O 0.72693993788996 0.00000000000000 0.72693993788996 15.999 3 O 0.27306006211004 0.00000000000000 0.27306006211004 15.999 4 O 0.00000000000000 0.72693993788996 0.72693993788996 15.999 *5 Cu 0.13568705465497 0.86431294534503 0.00000000000000 63.546 6 Cu 0.86431294534503 0.13568705465497 0.00000000000000 63.546 7 Cu 0.86431294534503 0.86431294534503 0.72862589069005 63.546 8 Cu 0.13568705465497 0.13568705465497 0.27137410930995 63.546 *9 Rb 0.19768078491270 0.50000000000000 0.69768078491271 85.468 10 Rb 0.50000000000000 0.19768078491271 0.69768078491271 85.468 11 Rb 0.80231921508729 0.50000000000000 0.30231921508729 85.468 12 Rb 0.50000000000000 0.80231921508729 0.30231921508729 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.413465360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.413465360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.808869070000000 Atomic positions (fractional): *1 O 0.27306006211004 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.22693993788996 0.50000000000000 15.999 > 2 3 O 0.50000000000000 0.77306006211004 0.50000000000000 15.999 > 3 4 O 0.72693993788996 0.00000000000000 0.00000000000000 15.999 > 4 5 O 0.77306006211004 0.50000000000000 0.50000000000000 15.999 > 1 6 O 0.00000000000000 0.72693993788996 0.00000000000000 15.999 > 2 7 O 0.00000000000000 0.27306006211004 0.00000000000000 15.999 > 3 8 O 0.22693993788996 0.50000000000000 0.50000000000000 15.999 > 4 *9 Cu 0.36431294534503 0.63568705465497 0.50000000000000 63.546 > 5 10 Cu 0.13568705465497 0.86431294534503 0.00000000000000 63.546 > 6 11 Cu 0.36431294534503 0.36431294534503 0.50000000000000 63.546 > 7 12 Cu 0.13568705465497 0.13568705465497 0.00000000000000 63.546 > 8 13 Cu 0.86431294534503 0.13568705465497 0.00000000000000 63.546 > 5 14 Cu 0.63568705465497 0.36431294534503 0.50000000000000 63.546 > 6 15 Cu 0.86431294534503 0.86431294534503 0.00000000000000 63.546 > 7 16 Cu 0.63568705465497 0.63568705465497 0.50000000000000 63.546 > 8 *17 Rb 0.50000000000000 0.19768078491270 0.00000000000000 85.468 > 9 18 Rb 0.69768078491271 0.00000000000000 0.50000000000000 85.468 > 10 19 Rb 0.50000000000000 0.80231921508729 0.00000000000000 85.468 > 11 20 Rb 0.30231921508729 0.00000000000000 0.50000000000000 85.468 > 12 21 Rb 0.00000000000000 0.69768078491271 0.50000000000000 85.468 > 9 22 Rb 0.19768078491270 0.50000000000000 0.00000000000000 85.468 > 10 23 Rb 0.00000000000000 0.30231921508729 0.50000000000000 85.468 > 11 24 Rb 0.80231921508729 0.50000000000000 0.00000000000000 85.468 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.413465360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.413465360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.617738140000000 Atomic positions (fractional): *1 O 0.27306006211004 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.27306006211004 0.00000000000000 0.50000000000000 15.999 > 1 3 O 0.50000000000000 0.22693993788996 0.25000000000000 15.999 > 2 4 O 0.50000000000000 0.22693993788996 0.75000000000000 15.999 > 2 5 O 0.50000000000000 0.77306006211004 0.25000000000000 15.999 > 3 6 O 0.50000000000000 0.77306006211004 0.75000000000000 15.999 > 3 7 O 0.72693993788996 0.00000000000000 0.00000000000000 15.999 > 4 8 O 0.72693993788996 0.00000000000000 0.50000000000000 15.999 > 4 9 O 0.77306006211004 0.50000000000000 0.25000000000000 15.999 > 1 10 O 0.77306006211004 0.50000000000000 0.75000000000000 15.999 > 1 11 O 0.00000000000000 0.72693993788996 0.00000000000000 15.999 > 2 12 O 0.00000000000000 0.72693993788996 0.50000000000000 15.999 > 2 13 O 0.00000000000000 0.27306006211004 0.00000000000000 15.999 > 3 14 O 0.00000000000000 0.27306006211004 0.50000000000000 15.999 > 3 15 O 0.22693993788996 0.50000000000000 0.25000000000000 15.999 > 4 16 O 0.22693993788996 0.50000000000000 0.75000000000000 15.999 > 4 *17 Cu 0.36431294534503 0.63568705465497 0.25000000000000 63.546 > 5 18 Cu 0.36431294534503 0.63568705465497 0.75000000000000 63.546 > 5 19 Cu 0.13568705465497 0.86431294534503 0.00000000000000 63.546 > 6 20 Cu 0.13568705465497 0.86431294534503 0.50000000000000 63.546 > 6 21 Cu 0.36431294534503 0.36431294534503 0.25000000000000 63.546 > 7 22 Cu 0.36431294534503 0.36431294534503 0.75000000000000 63.546 > 7 23 Cu 0.13568705465497 0.13568705465497 0.00000000000000 63.546 > 8 24 Cu 0.13568705465497 0.13568705465497 0.50000000000000 63.546 > 8 25 Cu 0.86431294534503 0.13568705465497 0.00000000000000 63.546 > 5 26 Cu 0.86431294534503 0.13568705465497 0.50000000000000 63.546 > 5 27 Cu 0.63568705465497 0.36431294534503 0.25000000000000 63.546 > 6 28 Cu 0.63568705465497 0.36431294534503 0.75000000000000 63.546 > 6 29 Cu 0.86431294534503 0.86431294534503 0.00000000000000 63.546 > 7 30 Cu 0.86431294534503 0.86431294534503 0.50000000000000 63.546 > 7 31 Cu 0.63568705465497 0.63568705465497 0.25000000000000 63.546 > 8 32 Cu 0.63568705465497 0.63568705465497 0.75000000000000 63.546 > 8 *33 Rb 0.50000000000000 0.19768078491270 0.00000000000000 85.468 > 9 34 Rb 0.50000000000000 0.19768078491270 0.50000000000000 85.468 > 9 35 Rb 0.69768078491271 0.00000000000000 0.25000000000000 85.468 > 10 36 Rb 0.69768078491271 0.00000000000000 0.75000000000000 85.468 > 10 37 Rb 0.50000000000000 0.80231921508729 0.00000000000000 85.468 > 11 38 Rb 0.50000000000000 0.80231921508729 0.50000000000000 85.468 > 11 39 Rb 0.30231921508729 0.00000000000000 0.25000000000000 85.468 > 12 40 Rb 0.30231921508729 0.00000000000000 0.75000000000000 85.468 > 12 41 Rb 0.00000000000000 0.69768078491271 0.25000000000000 85.468 > 9 42 Rb 0.00000000000000 0.69768078491271 0.75000000000000 85.468 > 9 43 Rb 0.19768078491270 0.50000000000000 0.00000000000000 85.468 > 10 44 Rb 0.19768078491270 0.50000000000000 0.50000000000000 85.468 > 10 45 Rb 0.00000000000000 0.30231921508729 0.25000000000000 85.468 > 11 46 Rb 0.00000000000000 0.30231921508729 0.75000000000000 85.468 > 11 47 Rb 0.80231921508729 0.50000000000000 0.00000000000000 85.468 > 12 48 Rb 0.80231921508729 0.50000000000000 0.50000000000000 85.468 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1784628 0.0000000 0.0000000 0.0000000 4.1784628 0.0000000 0.0000000 0.0000000 3.3513355 -------------------------- Born effective charges -------------------------- 1 O -1.9073698 0.0000000 0.0000000 0.0000000 -1.5560189 0.0000000 0.0000000 0.0000000 -0.8698242 2 O -1.5560189 0.0000000 0.0000000 0.0000000 -1.9073698 0.0000000 0.0000000 0.0000000 -0.8698242 3 O -1.5560189 0.0000000 0.0000000 0.0000000 -1.9073698 0.0000000 0.0000000 0.0000000 -0.8698242 4 O -1.9073698 0.0000000 0.0000000 0.0000000 -1.5560189 0.0000000 0.0000000 0.0000000 -0.8698242 5 Cu 0.4848797 0.9792566 0.0000000 0.9792566 0.4848797 0.0000000 0.0000000 0.0000000 -0.5073911 6 Cu 0.4848797 0.9792566 0.0000000 0.9792566 0.4848797 0.0000000 0.0000000 0.0000000 -0.5073911 7 Cu 0.4848797 -0.9792566 0.0000000 -0.9792566 0.4848797 0.0000000 0.0000000 0.0000000 -0.5073911 8 Cu 0.4848797 -0.9792566 0.0000000 -0.9792566 0.4848797 0.0000000 0.0000000 0.0000000 -0.5073911 9 Rb 1.4444355 0.0000000 0.0000000 0.0000000 1.0491937 0.0000000 0.0000000 0.0000000 1.3772153 10 Rb 1.0491937 0.0000000 0.0000000 0.0000000 1.4444355 0.0000000 0.0000000 0.0000000 1.3772153 11 Rb 1.4444355 0.0000000 0.0000000 0.0000000 1.0491937 0.0000000 0.0000000 0.0000000 1.3772153 12 Rb 1.0491937 0.0000000 0.0000000 0.0000000 1.4444355 0.0000000 0.0000000 0.0000000 1.3772153 ---------------------------------------------------------------------------- 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: 144/144 Permutation basis: 3060/3060 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 219 Number of blocks in projector: 219 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 84 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (219, 210), data: False |-- (36, 36), data: True |-- (48, 45), data: True |-- (51, 50), data: True |-- (84, 79), data: True ----- Solver_atoms: 1 -- 48 / 48 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.087 Solver_block: 160 / 160 - Time: 0.072 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.189 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 144/144 Permutation basis: 3060/3060 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 219 Number of blocks in projector: 219 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 84 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (219, 210), data: False |-- (36, 36), data: True |-- (48, 45), data: True |-- (51, 50), data: True |-- (84, 79), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:22:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:22:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.706732680000000 4.706732680000000 2.904434535000000 b 4.706732680000000 -4.706732680000000 2.904434535000000 c 4.706732680000000 4.706732680000000 -2.904434535000000 Atomic positions (fractional): 1 O 0.00000000000000 0.27306006211004 0.27306006211004 15.999 2 O 0.72693993788996 0.00000000000000 0.72693993788996 15.999 3 O 0.27306006211004 0.00000000000000 0.27306006211004 15.999 4 O 0.00000000000000 0.72693993788996 0.72693993788996 15.999 5 Cu 0.13568705465497 0.86431294534503 0.00000000000000 63.546 6 Cu 0.86431294534503 0.13568705465497 0.00000000000000 63.546 7 Cu 0.86431294534503 0.86431294534503 0.72862589069005 63.546 8 Cu 0.13568705465497 0.13568705465497 0.27137410930995 63.546 9 Rb 0.19768078491270 0.50000000000000 0.69768078491271 85.468 10 Rb 0.50000000000000 0.19768078491271 0.69768078491271 85.468 11 Rb 0.80231921508729 0.50000000000000 0.30231921508729 85.468 12 Rb 0.50000000000000 0.80231921508729 0.30231921508729 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.413465360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.413465360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.617738140000000 Atomic positions (fractional): 1 O 0.27306006211004 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.27306006211004 0.00000000000000 0.50000000000000 15.999 > 1 3 O 0.50000000000000 0.22693993788996 0.25000000000000 15.999 > 3 4 O 0.50000000000000 0.22693993788996 0.75000000000000 15.999 > 3 5 O 0.50000000000000 0.77306006211004 0.25000000000000 15.999 > 5 6 O 0.50000000000000 0.77306006211004 0.75000000000000 15.999 > 5 7 O 0.72693993788996 0.00000000000000 0.00000000000000 15.999 > 7 8 O 0.72693993788996 0.00000000000000 0.50000000000000 15.999 > 7 9 O 0.77306006211004 0.50000000000000 0.25000000000000 15.999 > 1 10 O 0.77306006211004 0.50000000000000 0.75000000000000 15.999 > 1 11 O 0.00000000000000 0.72693993788996 0.00000000000000 15.999 > 3 12 O 0.00000000000000 0.72693993788996 0.50000000000000 15.999 > 3 13 O 0.00000000000000 0.27306006211004 0.00000000000000 15.999 > 5 14 O 0.00000000000000 0.27306006211004 0.50000000000000 15.999 > 5 15 O 0.22693993788996 0.50000000000000 0.25000000000000 15.999 > 7 16 O 0.22693993788996 0.50000000000000 0.75000000000000 15.999 > 7 17 Cu 0.36431294534503 0.63568705465497 0.25000000000000 63.546 > 17 18 Cu 0.36431294534503 0.63568705465497 0.75000000000000 63.546 > 17 19 Cu 0.13568705465497 0.86431294534503 0.00000000000000 63.546 > 19 20 Cu 0.13568705465497 0.86431294534503 0.50000000000000 63.546 > 19 21 Cu 0.36431294534503 0.36431294534503 0.25000000000000 63.546 > 21 22 Cu 0.36431294534503 0.36431294534503 0.75000000000000 63.546 > 21 23 Cu 0.13568705465497 0.13568705465497 0.00000000000000 63.546 > 23 24 Cu 0.13568705465497 0.13568705465497 0.50000000000000 63.546 > 23 25 Cu 0.86431294534503 0.13568705465497 0.00000000000000 63.546 > 17 26 Cu 0.86431294534503 0.13568705465497 0.50000000000000 63.546 > 17 27 Cu 0.63568705465497 0.36431294534503 0.25000000000000 63.546 > 19 28 Cu 0.63568705465497 0.36431294534503 0.75000000000000 63.546 > 19 29 Cu 0.86431294534503 0.86431294534503 0.00000000000000 63.546 > 21 30 Cu 0.86431294534503 0.86431294534503 0.50000000000000 63.546 > 21 31 Cu 0.63568705465497 0.63568705465497 0.25000000000000 63.546 > 23 32 Cu 0.63568705465497 0.63568705465497 0.75000000000000 63.546 > 23 33 Rb 0.50000000000000 0.19768078491270 0.00000000000000 85.468 > 33 34 Rb 0.50000000000000 0.19768078491270 0.50000000000000 85.468 > 33 35 Rb 0.69768078491271 0.00000000000000 0.25000000000000 85.468 > 35 36 Rb 0.69768078491271 0.00000000000000 0.75000000000000 85.468 > 35 37 Rb 0.50000000000000 0.80231921508729 0.00000000000000 85.468 > 37 38 Rb 0.50000000000000 0.80231921508729 0.50000000000000 85.468 > 37 39 Rb 0.30231921508729 0.00000000000000 0.25000000000000 85.468 > 39 40 Rb 0.30231921508729 0.00000000000000 0.75000000000000 85.468 > 39 41 Rb 0.00000000000000 0.69768078491271 0.25000000000000 85.468 > 33 42 Rb 0.00000000000000 0.69768078491271 0.75000000000000 85.468 > 33 43 Rb 0.19768078491270 0.50000000000000 0.00000000000000 85.468 > 35 44 Rb 0.19768078491270 0.50000000000000 0.50000000000000 85.468 > 35 45 Rb 0.00000000000000 0.30231921508729 0.25000000000000 85.468 > 37 46 Rb 0.00000000000000 0.30231921508729 0.75000000000000 85.468 > 37 47 Rb 0.80231921508729 0.50000000000000 0.00000000000000 85.468 > 39 48 Rb 0.80231921508729 0.50000000000000 0.50000000000000 85.468 > 39 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1784628 0.0000000 0.0000000 0.0000000 4.1784628 0.0000000 0.0000000 0.0000000 3.3513355 -------------------------- Born effective charges -------------------------- 1 O -1.9073698 0.0000000 0.0000000 0.0000000 -1.5560189 0.0000000 0.0000000 0.0000000 -0.8698242 2 O -1.5560189 0.0000000 0.0000000 0.0000000 -1.9073698 0.0000000 0.0000000 0.0000000 -0.8698242 3 O -1.5560189 0.0000000 0.0000000 0.0000000 -1.9073698 0.0000000 0.0000000 0.0000000 -0.8698242 4 O -1.9073698 0.0000000 0.0000000 0.0000000 -1.5560189 0.0000000 0.0000000 0.0000000 -0.8698242 5 Cu 0.4848797 0.9792566 0.0000000 0.9792566 0.4848797 0.0000000 0.0000000 0.0000000 -0.5073911 6 Cu 0.4848797 0.9792566 0.0000000 0.9792566 0.4848797 0.0000000 0.0000000 0.0000000 -0.5073911 7 Cu 0.4848797 -0.9792566 0.0000000 -0.9792566 0.4848797 0.0000000 0.0000000 0.0000000 -0.5073911 8 Cu 0.4848797 -0.9792566 0.0000000 -0.9792566 0.4848797 0.0000000 0.0000000 0.0000000 -0.5073911 9 Rb 1.4444355 0.0000000 0.0000000 0.0000000 1.0491937 0.0000000 0.0000000 0.0000000 1.3772153 10 Rb 1.0491937 0.0000000 0.0000000 0.0000000 1.4444355 0.0000000 0.0000000 0.0000000 1.3772153 11 Rb 1.4444355 0.0000000 0.0000000 0.0000000 1.0491937 0.0000000 0.0000000 0.0000000 1.3772153 12 Rb 1.0491937 0.0000000 0.0000000 0.0000000 1.4444355 0.0000000 0.0000000 0.0000000 1.3772153 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, 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 0.0100 0.0000] [ 0.0000 -0.0100 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 (xxx) -0.00000002 (xxx) -0.00000002 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:22:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:22:41]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.706732680000000 4.706732680000000 2.904434535000000 b 4.706732680000000 -4.706732680000000 2.904434535000000 c 4.706732680000000 4.706732680000000 -2.904434535000000 Atomic positions (fractional): 1 O 0.00000000000000 0.27306006211004 0.27306006211004 15.999 2 O 0.72693993788996 0.00000000000000 0.72693993788996 15.999 3 O 0.27306006211004 0.00000000000000 0.27306006211004 15.999 4 O 0.00000000000000 0.72693993788996 0.72693993788996 15.999 5 Cu 0.13568705465497 0.86431294534503 0.00000000000000 63.546 6 Cu 0.86431294534503 0.13568705465497 0.00000000000000 63.546 7 Cu 0.86431294534503 0.86431294534503 0.72862589069005 63.546 8 Cu 0.13568705465497 0.13568705465497 0.27137410930995 63.546 9 Rb 0.19768078491270 0.50000000000000 0.69768078491271 85.468 10 Rb 0.50000000000000 0.19768078491271 0.69768078491271 85.468 11 Rb 0.80231921508729 0.50000000000000 0.30231921508729 85.468 12 Rb 0.50000000000000 0.80231921508729 0.30231921508729 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.413465360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.413465360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.617738140000000 Atomic positions (fractional): 1 O 0.27306006211004 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.27306006211004 0.00000000000000 0.50000000000000 15.999 > 1 3 O 0.50000000000000 0.22693993788996 0.25000000000000 15.999 > 3 4 O 0.50000000000000 0.22693993788996 0.75000000000000 15.999 > 3 5 O 0.50000000000000 0.77306006211004 0.25000000000000 15.999 > 5 6 O 0.50000000000000 0.77306006211004 0.75000000000000 15.999 > 5 7 O 0.72693993788996 0.00000000000000 0.00000000000000 15.999 > 7 8 O 0.72693993788996 0.00000000000000 0.50000000000000 15.999 > 7 9 O 0.77306006211004 0.50000000000000 0.25000000000000 15.999 > 1 10 O 0.77306006211004 0.50000000000000 0.75000000000000 15.999 > 1 11 O 0.00000000000000 0.72693993788996 0.00000000000000 15.999 > 3 12 O 0.00000000000000 0.72693993788996 0.50000000000000 15.999 > 3 13 O 0.00000000000000 0.27306006211004 0.00000000000000 15.999 > 5 14 O 0.00000000000000 0.27306006211004 0.50000000000000 15.999 > 5 15 O 0.22693993788996 0.50000000000000 0.25000000000000 15.999 > 7 16 O 0.22693993788996 0.50000000000000 0.75000000000000 15.999 > 7 17 Cu 0.36431294534503 0.63568705465497 0.25000000000000 63.546 > 17 18 Cu 0.36431294534503 0.63568705465497 0.75000000000000 63.546 > 17 19 Cu 0.13568705465497 0.86431294534503 0.00000000000000 63.546 > 19 20 Cu 0.13568705465497 0.86431294534503 0.50000000000000 63.546 > 19 21 Cu 0.36431294534503 0.36431294534503 0.25000000000000 63.546 > 21 22 Cu 0.36431294534503 0.36431294534503 0.75000000000000 63.546 > 21 23 Cu 0.13568705465497 0.13568705465497 0.00000000000000 63.546 > 23 24 Cu 0.13568705465497 0.13568705465497 0.50000000000000 63.546 > 23 25 Cu 0.86431294534503 0.13568705465497 0.00000000000000 63.546 > 17 26 Cu 0.86431294534503 0.13568705465497 0.50000000000000 63.546 > 17 27 Cu 0.63568705465497 0.36431294534503 0.25000000000000 63.546 > 19 28 Cu 0.63568705465497 0.36431294534503 0.75000000000000 63.546 > 19 29 Cu 0.86431294534503 0.86431294534503 0.00000000000000 63.546 > 21 30 Cu 0.86431294534503 0.86431294534503 0.50000000000000 63.546 > 21 31 Cu 0.63568705465497 0.63568705465497 0.25000000000000 63.546 > 23 32 Cu 0.63568705465497 0.63568705465497 0.75000000000000 63.546 > 23 33 Rb 0.50000000000000 0.19768078491270 0.00000000000000 85.468 > 33 34 Rb 0.50000000000000 0.19768078491270 0.50000000000000 85.468 > 33 35 Rb 0.69768078491271 0.00000000000000 0.25000000000000 85.468 > 35 36 Rb 0.69768078491271 0.00000000000000 0.75000000000000 85.468 > 35 37 Rb 0.50000000000000 0.80231921508729 0.00000000000000 85.468 > 37 38 Rb 0.50000000000000 0.80231921508729 0.50000000000000 85.468 > 37 39 Rb 0.30231921508729 0.00000000000000 0.25000000000000 85.468 > 39 40 Rb 0.30231921508729 0.00000000000000 0.75000000000000 85.468 > 39 41 Rb 0.00000000000000 0.69768078491271 0.25000000000000 85.468 > 33 42 Rb 0.00000000000000 0.69768078491271 0.75000000000000 85.468 > 33 43 Rb 0.19768078491270 0.50000000000000 0.00000000000000 85.468 > 35 44 Rb 0.19768078491270 0.50000000000000 0.50000000000000 85.468 > 35 45 Rb 0.00000000000000 0.30231921508729 0.25000000000000 85.468 > 37 46 Rb 0.00000000000000 0.30231921508729 0.75000000000000 85.468 > 37 47 Rb 0.80231921508729 0.50000000000000 0.00000000000000 85.468 > 39 48 Rb 0.80231921508729 0.50000000000000 0.50000000000000 85.468 > 39 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.1784628 0.0000000 0.0000000 0.0000000 4.1784628 0.0000000 0.0000000 0.0000000 3.3513355 -------------------------- Born effective charges -------------------------- 1 O -1.9073698 0.0000000 0.0000000 0.0000000 -1.5560189 0.0000000 0.0000000 0.0000000 -0.8698242 2 O -1.5560189 0.0000000 0.0000000 0.0000000 -1.9073698 0.0000000 0.0000000 0.0000000 -0.8698242 3 O -1.5560189 0.0000000 0.0000000 0.0000000 -1.9073698 0.0000000 0.0000000 0.0000000 -0.8698242 4 O -1.9073698 0.0000000 0.0000000 0.0000000 -1.5560189 0.0000000 0.0000000 0.0000000 -0.8698242 5 Cu 0.4848797 0.9792566 0.0000000 0.9792566 0.4848797 0.0000000 0.0000000 0.0000000 -0.5073911 6 Cu 0.4848797 0.9792566 0.0000000 0.9792566 0.4848797 0.0000000 0.0000000 0.0000000 -0.5073911 7 Cu 0.4848797 -0.9792566 0.0000000 -0.9792566 0.4848797 0.0000000 0.0000000 0.0000000 -0.5073911 8 Cu 0.4848797 -0.9792566 0.0000000 -0.9792566 0.4848797 0.0000000 0.0000000 0.0000000 -0.5073911 9 Rb 1.4444355 0.0000000 0.0000000 0.0000000 1.0491937 0.0000000 0.0000000 0.0000000 1.3772153 10 Rb 1.0491937 0.0000000 0.0000000 0.0000000 1.4444355 0.0000000 0.0000000 0.0000000 1.3772153 11 Rb 1.4444355 0.0000000 0.0000000 0.0000000 1.0491937 0.0000000 0.0000000 0.0000000 1.3772153 12 Rb 1.0491937 0.0000000 0.0000000 0.0000000 1.4444355 0.0000000 0.0000000 0.0000000 1.3772153 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (xxx) -0.00000002 (xxx) -0.00000002 (xxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 5 90 ] Grid generation matrix: [ 0 5 5 ] [ 5 0 5 ] [ 9 9 0 ] 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: 0.65, Number of G-points: 303, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 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 1.435 ( 0.000 0.000 0.000) 0.000 1.435 ( 0.000 0.000 0.000) 0.000 1.721 ( 0.000 0.000 0.000) 0.000 1.917 ( 0.000 0.000 0.000) 0.000 2.355 ( 0.000 0.000 0.000) 0.000 2.355 ( 0.000 0.000 0.000) 0.000 2.469 ( 0.000 0.000 0.000) 0.000 2.791 ( 0.000 0.000 0.000) 0.000 2.886 ( 0.000 0.000 0.000) 0.000 3.018 ( 0.000 0.000 0.000) 0.000 3.115 ( 0.000 0.000 0.000) 0.000 3.115 ( 0.000 0.000 0.000) 0.000 3.337 ( 0.000 0.000 0.000) 0.000 3.402 ( 0.000 0.000 0.000) 0.000 3.402 ( 0.000 0.000 0.000) 0.000 3.418 ( 0.000 0.000 0.000) 0.000 3.821 ( 0.000 0.000 0.000) 0.000 4.545 ( 0.000 0.000 0.000) 0.000 5.001 ( 0.000 0.000 0.000) 0.000 5.223 ( 0.000 0.000 0.000) 0.000 5.717 ( 0.000 0.000 0.000) 0.000 5.717 ( 0.000 0.000 0.000) 0.000 6.787 ( 0.000 0.000 0.000) 0.000 6.787 ( 0.000 0.000 0.000) 0.000 8.038 ( 0.000 0.000 0.000) 0.000 15.794 ( 0.000 0.000 0.000) 0.000 15.794 ( 0.000 0.000 0.000) 0.000 16.161 ( 0.000 0.000 0.000) 0.000 16.843 ( 0.000 0.000 0.000) 0.000 17.057 ( 0.000 0.000 0.000) 0.000 18.253 ( 0.000 0.000 0.000) 0.000 18.253 ( 0.000 0.000 0.000) 0.000 18.372 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.353 ( 8.073 8.073 0.000) 11.417 0.405 ( 9.844 9.844 0.000) 13.922 0.999 ( 22.595 22.595 0.000) 31.954 1.360 ( -3.357 -3.357 0.000) 4.747 1.560 ( 5.622 5.622 0.000) 7.951 1.637 ( -6.339 -6.339 0.000) 8.964 2.049 ( 6.797 6.797 0.000) 9.612 2.279 ( -1.140 -1.140 0.000) 1.613 2.369 ( -0.805 -0.805 0.000) 1.139 2.598 ( 3.936 3.936 0.000) 5.566 2.691 ( -7.762 -7.762 0.000) 10.977 2.903 ( -0.627 -0.627 0.000) 0.886 2.970 ( -2.001 -2.001 0.000) 2.830 3.134 ( 4.680 4.680 0.000) 6.618 3.344 ( 0.358 0.358 0.000) 0.507 3.354 ( -2.961 -2.961 0.000) 4.187 3.413 ( 0.405 0.405 0.000) 0.573 3.490 ( 2.834 2.834 0.000) 4.008 3.597 ( -8.455 -8.455 0.000) 11.957 3.796 ( -1.062 -1.062 0.000) 1.502 4.580 ( 1.162 1.162 0.000) 1.643 5.002 ( 0.026 0.026 0.000) 0.036 5.256 ( 1.287 1.287 0.000) 1.820 5.704 ( -3.158 -3.158 0.000) 4.466 5.709 ( -0.377 -0.377 0.000) 0.533 6.780 ( -0.305 -0.305 0.000) 0.431 6.790 ( 0.118 0.118 0.000) 0.167 8.048 ( 0.409 0.409 0.000) 0.578 15.690 ( -3.880 -3.880 0.000) 5.487 15.738 ( -1.199 -1.199 0.000) 1.695 16.356 ( 6.657 6.657 0.000) 9.414 16.941 ( 3.647 3.647 0.000) 5.158 17.038 ( -0.501 -0.501 0.000) 0.708 18.248 ( -0.217 -0.217 0.000) 0.306 18.397 ( 0.979 0.979 0.000) 1.384 19.047 ( -2.143 -2.143 0.000) 3.031 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( 5.286 5.286 0.000) 7.475 0.799 ( 7.493 7.493 0.000) 10.597 1.186 ( -3.828 -3.828 0.000) 5.413 1.341 ( -6.077 -6.077 0.000) 8.594 1.843 ( 14.945 14.945 0.000) 21.136 1.872 ( 8.267 8.267 0.000) 11.691 2.100 ( -1.806 -1.806 0.000) 2.554 2.316 ( -9.025 -9.025 0.000) 12.763 2.354 ( -0.559 -0.559 0.000) 0.791 2.411 ( 3.260 3.260 0.000) 4.611 2.761 ( 3.730 3.730 0.000) 5.274 2.847 ( -0.103 -0.103 0.000) 0.145 2.902 ( -0.419 -0.419 0.000) 0.592 3.089 ( -10.709 -10.709 0.000) 15.145 3.259 ( -3.600 -3.600 0.000) 5.091 3.360 ( 3.480 3.480 0.000) 4.921 3.362 ( 0.346 0.346 0.000) 0.489 3.428 ( 0.205 0.205 0.000) 0.290 3.579 ( 1.132 1.132 0.000) 1.601 3.751 ( -0.732 -0.732 0.000) 1.035 4.612 ( 0.307 0.307 0.000) 0.434 5.003 ( 0.011 0.011 0.000) 0.016 5.304 ( 0.712 0.712 0.000) 1.006 5.582 ( -1.840 -1.840 0.000) 2.602 5.691 ( -0.345 -0.345 0.000) 0.488 6.768 ( -0.185 -0.185 0.000) 0.261 6.795 ( 0.077 0.077 0.000) 0.109 8.064 ( 0.248 0.248 0.000) 0.351 15.551 ( -1.961 -1.961 0.000) 2.774 15.721 ( 0.090 0.090 0.000) 0.127 16.563 ( 2.251 2.251 0.000) 3.184 17.053 ( 0.982 0.982 0.000) 1.389 17.072 ( 1.867 1.867 0.000) 2.640 18.238 ( -0.152 -0.152 0.000) 0.215 18.435 ( 0.584 0.584 0.000) 0.827 18.953 ( -1.621 -1.621 0.000) 2.292 ======================= Grid point 5 (4/60) ======================= q-point: (-0.21 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( -0.000 -8.464 -9.558) 12.767 0.749 ( -0.000 -21.158 -7.597) 22.480 1.498 ( -0.000 -5.115 -32.546) 32.946 1.782 ( 0.000 3.736 -7.059) 7.986 1.872 ( 0.000 2.083 -6.716) 7.032 2.020 ( -0.000 -4.883 -14.676) 15.467 2.031 ( -0.000 -5.338 -13.805) 14.801 2.186 ( 0.000 8.368 -1.171) 8.449 2.345 ( -0.000 -1.065 2.196) 2.441 2.465 ( -0.000 -1.455 2.709) 3.074 2.717 ( 0.000 9.423 5.906) 11.121 2.885 ( -0.000 -7.473 0.878) 7.524 3.019 ( 0.000 4.760 -5.788) 7.494 3.049 ( -0.000 -4.337 3.567) 5.615 3.108 ( -0.000 -3.195 6.066) 6.856 3.356 ( 0.000 3.264 0.880) 3.380 3.450 ( -0.000 -0.625 -0.225) 0.665 3.453 ( -0.000 -1.436 0.959) 1.726 3.814 ( 0.000 1.025 -0.202) 1.045 3.916 ( 0.000 11.368 1.164) 11.427 4.537 ( -0.000 -4.819 0.990) 4.919 5.248 ( -0.000 -1.131 -0.473) 1.226 5.302 ( 0.000 0.774 -13.071) 13.094 5.684 ( 0.000 2.332 0.200) 2.341 5.725 ( -0.000 -0.620 0.735) 0.962 6.996 ( 0.000 -0.334 -8.886) 8.892 7.000 ( 0.000 -0.320 -8.855) 8.861 8.449 ( 0.000 10.223 -6.905) 12.337 15.708 ( 0.000 6.465 -0.534) 6.487 15.826 ( -0.000 -1.787 -0.655) 1.903 16.242 ( -0.000 -5.100 0.035) 5.101 16.908 ( -0.000 -4.432 -0.408) 4.450 17.001 ( 0.000 2.766 1.148) 2.995 18.243 ( 0.000 1.017 -0.129) 1.025 18.417 ( -0.000 -0.333 -2.009) 2.036 18.516 ( -0.000 -16.627 8.566) 18.703 ======================= Grid point 7 (5/60) ======================= q-point: (-0.21 -0.01 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 13.640 2.990 -6.061) 15.222 1.255 ( 11.500 9.223 -10.979) 18.380 1.580 ( -3.512 -8.054 -4.437) 9.843 1.689 ( 5.471 3.304 -18.991) 20.038 1.905 ( -0.378 -4.077 -14.675) 15.235 1.999 ( 4.911 3.448 -11.629) 13.086 2.092 ( -1.313 1.392 -0.662) 2.025 2.249 ( 0.439 -3.031 3.042) 4.317 2.351 ( 4.158 7.232 -7.825) 11.438 2.542 ( -1.609 3.704 5.178) 6.566 2.628 ( -3.236 5.534 4.358) 7.751 2.838 ( -5.468 -5.570 -6.805) 10.355 2.958 ( 5.252 -4.330 -1.601) 6.993 3.100 ( -3.773 -3.252 5.267) 7.249 3.212 ( 3.602 5.842 1.385) 7.002 3.264 ( -2.488 -1.784 0.773) 3.158 3.454 ( -0.715 0.449 0.967) 1.284 3.478 ( 0.772 -0.145 2.785) 2.894 3.629 ( -9.130 -3.063 -1.902) 9.816 3.781 ( -1.461 -0.307 -0.803) 1.695 4.617 ( 3.458 -1.742 0.555) 3.911 5.285 ( 1.179 0.656 -0.096) 1.353 5.292 ( -0.444 0.698 -13.061) 13.087 5.629 ( -2.189 -0.703 -0.253) 2.313 5.701 ( -0.473 -1.414 0.240) 1.510 6.987 ( 0.070 -0.670 -8.503) 8.530 7.005 ( -0.095 -0.370 -9.158) 9.166 8.270 ( -3.079 -1.406 -7.954) 8.644 15.613 ( -2.744 0.233 -0.863) 2.886 15.774 ( 1.777 -5.766 -0.392) 6.047 16.443 ( 2.403 7.957 0.349) 8.319 16.942 ( -1.563 -0.155 2.587) 3.026 17.026 ( 2.698 2.158 -0.100) 3.457 18.256 ( 0.657 1.301 -0.246) 1.478 18.417 ( -0.090 -0.598 -0.443) 0.750 18.772 ( 5.912 -0.714 8.941) 10.742 ======================= Grid point 8 (6/60) ======================= q-point: (-0.21 -0.01 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( 6.224 -6.224 -5.167) 10.207 1.381 ( 3.250 -3.250 -6.275) 7.779 1.555 ( 2.857 -2.857 -18.397) 18.835 1.747 ( 1.986 -1.986 -20.106) 20.301 1.780 ( -7.103 7.103 -0.489) 10.057 2.125 ( 6.460 -6.460 3.409) 9.751 2.150 ( -2.448 2.448 -4.556) 5.722 2.251 ( -5.414 5.414 -0.993) 7.720 2.476 ( -1.485 1.485 -10.023) 10.240 2.591 ( -0.540 0.540 -4.336) 4.402 2.716 ( -1.323 1.323 6.455) 6.721 2.741 ( -0.596 0.596 0.458) 0.959 2.824 ( 0.683 -0.683 0.130) 0.974 2.991 ( 4.146 -4.146 -3.517) 6.837 3.206 ( 1.320 -1.320 0.657) 1.979 3.333 ( -3.883 3.883 0.924) 5.568 3.442 ( -0.623 0.623 1.816) 2.018 3.488 ( 0.803 -0.803 5.398) 5.516 3.497 ( -1.267 1.267 -2.508) 3.082 3.759 ( -0.555 0.555 -1.174) 1.412 4.627 ( 1.657 -1.657 0.467) 2.390 5.301 ( -0.608 0.608 -13.714) 13.741 5.307 ( 0.019 -0.019 0.234) 0.236 5.590 ( 0.652 -0.652 -0.989) 1.351 5.678 ( -0.184 0.184 0.323) 0.415 6.980 ( 0.528 -0.528 -8.012) 8.046 6.995 ( 0.445 -0.445 -9.208) 9.229 8.232 ( -0.307 0.307 -7.106) 7.119 15.588 ( 1.727 -1.727 -1.664) 2.955 15.728 ( 1.166 -1.166 0.466) 1.713 16.562 ( -2.623 2.623 -0.042) 3.710 16.934 ( -1.199 1.199 3.847) 4.204 17.077 ( -1.647 1.647 -0.126) 2.333 18.294 ( 1.874 -1.874 -1.436) 3.015 18.397 ( -0.759 0.759 1.590) 1.919 18.809 ( 2.562 -2.562 6.849) 7.749 ======================= Grid point 11 (7/60) ======================= q-point: (-0.42 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( -0.000 -3.636 -4.389) 5.700 1.384 ( -0.000 -11.825 -4.639) 12.702 1.751 ( 0.000 6.104 0.446) 6.120 2.035 ( 0.000 0.923 -4.024) 4.128 2.183 ( 0.000 2.178 1.508) 2.650 2.194 ( -0.000 -1.253 -4.645) 4.811 2.256 ( 0.000 5.256 4.814) 7.127 2.316 ( 0.000 1.126 4.723) 4.855 2.577 ( -0.000 -1.105 -4.478) 4.612 2.581 ( 0.000 -0.575 -14.550) 14.562 2.730 ( -0.000 -5.099 -9.538) 10.816 2.837 ( -0.000 -0.187 7.162) 7.165 3.034 ( -0.000 -3.571 -2.472) 4.343 3.081 ( -0.000 -3.971 0.641) 4.023 3.136 ( 0.000 2.483 1.127) 2.727 3.263 ( 0.000 1.242 0.466) 1.326 3.306 ( -0.000 -1.353 1.540) 2.050 3.381 ( 0.000 1.499 2.382) 2.815 3.549 ( 0.000 6.647 6.111) 9.029 3.801 ( 0.000 0.323 0.081) 0.333 4.625 ( -0.000 -2.412 -0.257) 2.426 5.283 ( -0.000 -0.490 -0.250) 0.550 5.631 ( 0.000 1.350 0.154) 1.358 5.688 ( 0.000 0.533 -2.857) 2.906 5.728 ( 0.000 -0.036 -1.817) 1.817 7.267 ( 0.000 0.237 -2.921) 2.930 7.277 ( 0.000 -0.100 -3.131) 3.133 8.484 ( 0.000 2.006 -1.084) 2.281 15.620 ( 0.000 2.865 -0.271) 2.878 15.895 ( -0.000 -1.432 -0.494) 1.515 16.318 ( -0.000 -1.874 0.021) 1.874 16.899 ( 0.000 1.947 0.655) 2.054 17.007 ( -0.000 -2.728 -0.121) 2.730 18.228 ( 0.000 1.019 -0.324) 1.069 18.504 ( -0.000 -1.981 0.595) 2.068 18.536 ( -0.000 -1.969 -0.557) 2.047 ======================= Grid point 12 (8/60) ======================= q-point: (-0.42 -0.02 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 4.934 -4.934 -9.794) 12.026 1.165 ( 10.154 -10.154 -5.186) 15.268 1.849 ( -7.689 7.689 -1.917) 11.041 2.067 ( -3.190 3.190 2.904) 5.366 2.101 ( -2.733 2.733 -2.402) 4.551 2.198 ( 2.246 -2.246 -5.171) 6.069 2.363 ( 0.579 -0.579 3.284) 3.384 2.444 ( -0.368 0.368 2.198) 2.259 2.536 ( 0.872 -0.872 -0.775) 1.457 2.583 ( -0.355 0.355 -13.341) 13.351 2.629 ( 1.781 -1.781 -10.525) 10.823 2.817 ( -2.115 2.115 4.771) 5.631 2.995 ( 0.039 -0.039 -1.203) 1.204 3.006 ( 8.288 -8.288 0.756) 11.745 3.148 ( 2.931 -2.931 -3.230) 5.255 3.283 ( -1.837 1.837 4.053) 4.814 3.294 ( -2.274 2.274 1.299) 3.469 3.408 ( -0.456 0.456 3.145) 3.210 3.638 ( -4.171 4.171 8.602) 10.430 3.806 ( -0.054 0.054 0.652) 0.657 4.575 ( 1.676 -1.676 -1.250) 2.680 5.277 ( 0.487 -0.487 -0.570) 0.894 5.676 ( -0.830 0.830 0.149) 1.183 5.678 ( -0.513 0.513 0.447) 0.852 5.725 ( -0.383 0.383 -4.737) 4.768 7.266 ( -0.440 0.440 -3.493) 3.548 7.275 ( -0.192 0.192 -2.792) 2.805 8.514 ( -2.022 2.022 0.504) 2.903 15.746 ( -2.298 2.298 0.104) 3.251 15.760 ( -2.718 2.718 -1.226) 4.035 16.335 ( 6.190 -6.190 0.018) 8.753 16.926 ( -2.680 2.680 0.967) 3.912 16.962 ( 3.223 -3.223 -0.289) 4.568 18.285 ( 0.086 -0.086 -1.195) 1.201 18.398 ( 3.532 -3.532 2.499) 5.586 18.540 ( -1.418 1.418 -5.052) 5.435 ======================= Grid point 14 (9/60) ======================= q-point: (-0.42 -0.02 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 2.431 11.062 2.446) 11.587 1.414 ( -4.336 -2.279 1.391) 5.092 1.709 ( 2.396 -5.476 -1.590) 6.186 1.999 ( -0.660 1.715 -1.880) 2.629 2.081 ( 3.331 -6.467 2.934) 7.844 2.237 ( 2.226 3.773 -2.138) 4.875 2.323 ( 1.310 4.827 -4.991) 7.065 2.381 ( -2.650 4.924 5.308) 7.710 2.509 ( -2.535 -4.321 -10.808) 11.912 2.641 ( 1.422 1.507 -4.444) 4.903 2.733 ( -2.698 -1.940 2.184) 3.977 2.850 ( 4.246 -1.320 -2.450) 5.077 3.032 ( 1.805 -4.061 -2.911) 5.313 3.067 ( -1.527 -0.984 5.963) 6.234 3.177 ( -3.911 7.113 -0.068) 8.117 3.237 ( 1.014 -2.005 0.099) 2.249 3.342 ( 0.520 -1.851 1.241) 2.289 3.372 ( 0.262 2.359 -0.166) 2.379 3.433 ( -2.006 -1.001 -0.572) 2.313 3.795 ( -0.407 0.238 -0.761) 0.895 4.626 ( -0.618 -0.727 0.723) 1.198 5.293 ( -0.051 0.333 0.256) 0.423 5.633 ( 0.968 0.477 -0.471) 1.178 5.680 ( -0.375 -1.146 -0.612) 1.352 5.721 ( 0.254 0.138 -4.204) 4.214 7.259 ( 0.446 -0.705 -3.192) 3.300 7.270 ( 0.179 -0.764 -2.583) 2.700 8.457 ( -0.026 -0.424 -3.024) 3.054 15.642 ( 3.039 1.454 -0.217) 3.376 15.796 ( -0.754 -6.997 0.219) 7.041 16.434 ( -2.378 7.763 0.187) 8.121 16.868 ( 1.188 -1.903 0.221) 2.254 17.033 ( -2.260 2.137 0.012) 3.110 18.278 ( 1.804 3.131 0.725) 3.686 18.434 ( -3.464 -1.940 -2.489) 4.686 18.597 ( 3.418 -2.140 6.031) 7.255 ======================= Grid point 16 (10/60) ======================= q-point: ( 0.37 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 0.000 9.613 4.833) 10.760 1.282 ( 0.000 15.081 5.944) 16.210 1.747 ( -0.000 -5.655 1.046) 5.751 1.941 ( -0.000 -0.225 5.580) 5.585 2.115 ( -0.000 0.026 3.568) 3.568 2.117 ( -0.000 -0.151 16.246) 16.247 2.319 ( 0.000 2.571 3.458) 4.309 2.351 ( -0.000 -1.820 -1.938) 2.658 2.395 ( -0.000 0.067 6.240) 6.240 2.409 ( 0.000 0.868 2.742) 2.876 2.509 ( 0.000 1.625 9.944) 10.076 2.963 ( -0.000 -4.695 -4.031) 6.188 3.011 ( 0.000 5.162 -0.192) 5.166 3.087 ( 0.000 0.985 3.539) 3.674 3.102 ( 0.000 3.506 -1.610) 3.858 3.272 ( -0.000 -2.245 -0.513) 2.302 3.395 ( -0.000 -0.794 -5.491) 5.548 3.429 ( -0.000 -1.200 -2.097) 2.416 3.644 ( -0.000 -9.523 -3.248) 10.062 3.796 ( -0.000 -1.095 0.504) 1.205 4.627 ( 0.000 3.488 -0.486) 3.522 5.279 ( 0.000 0.987 0.152) 0.999 5.533 ( -0.000 -0.594 11.865) 11.880 5.632 ( -0.000 -1.738 -0.010) 1.738 5.719 ( -0.000 -0.277 -0.091) 0.292 7.163 ( -0.000 -0.182 7.537) 7.539 7.169 ( -0.000 0.340 7.703) 7.710 8.421 ( -0.000 -4.044 5.300) 6.667 15.613 ( -0.000 -2.639 0.437) 2.675 15.884 ( 0.000 1.805 0.705) 1.938 16.319 ( 0.000 1.926 -0.087) 1.928 16.917 ( -0.000 -2.167 -1.296) 2.525 17.004 ( 0.000 2.908 0.180) 2.914 18.227 ( 0.000 -0.010 -0.213) 0.214 18.458 ( -0.000 -0.779 2.314) 2.442 18.625 ( 0.000 8.235 -6.819) 10.691 ======================= Grid point 17 (11/60) ======================= q-point: ( 0.37 -0.03 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 5.670 9.940 1.412) 11.530 1.450 ( 1.092 -2.434 -1.733) 3.181 1.660 ( -7.093 3.076 3.160) 8.352 1.947 ( 2.787 1.268 5.293) 6.115 2.071 ( 0.996 -0.924 6.917) 7.049 2.198 ( -0.216 -0.578 3.157) 3.217 2.236 ( -3.955 -0.478 7.869) 8.820 2.251 ( -2.250 1.048 7.025) 7.451 2.476 ( 5.221 -1.608 -4.059) 6.806 2.536 ( 5.314 2.466 5.507) 8.041 2.697 ( 1.678 6.855 6.823) 9.816 2.770 ( -3.189 -3.929 1.747) 5.354 2.993 ( -6.711 -1.860 1.486) 7.121 3.107 ( 0.361 1.469 3.020) 3.377 3.185 ( 6.694 -4.159 -0.962) 7.939 3.242 ( -2.125 1.489 -0.363) 2.620 3.378 ( -0.945 0.570 -3.992) 4.142 3.403 ( -0.217 -0.672 -4.152) 4.211 3.477 ( 0.840 -5.385 -2.029) 5.816 3.775 ( 0.317 -1.001 1.292) 1.665 4.643 ( -1.080 0.186 -1.015) 1.493 5.298 ( 0.257 0.296 -0.301) 0.494 5.546 ( 0.695 0.437 12.022) 12.050 5.623 ( 0.028 0.687 0.788) 1.046 5.684 ( -1.333 -0.877 0.149) 1.603 7.152 ( -0.915 0.554 7.504) 7.579 7.172 ( -0.520 0.251 7.387) 7.410 8.364 ( -0.169 -1.012 6.381) 6.463 15.633 ( 0.631 3.147 0.638) 3.272 15.798 ( -6.528 -0.113 -0.080) 6.529 16.439 ( 7.866 -2.302 -0.296) 8.202 16.883 ( -1.115 0.315 -1.303) 1.743 17.032 ( 2.097 -2.183 0.059) 3.028 18.292 ( 2.488 2.865 -0.751) 3.868 18.406 ( -2.397 -1.907 0.486) 3.102 18.726 ( -2.184 3.856 -7.279) 8.522 ======================= Grid point 20 (12/60) ======================= q-point: ( 0.37 -0.03 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( -5.577 5.577 10.428) 13.076 1.061 ( -13.745 13.745 5.659) 20.245 1.783 ( 6.910 -6.910 4.447) 10.736 2.038 ( -2.344 2.344 5.124) 6.103 2.098 ( -2.104 2.104 20.762) 20.974 2.122 ( 2.482 -2.482 4.248) 5.511 2.148 ( 2.431 -2.431 -0.233) 3.446 2.338 ( 0.999 -0.999 14.361) 14.430 2.438 ( -3.198 3.198 9.169) 10.224 2.463 ( -2.347 2.347 -3.461) 4.796 2.604 ( 2.324 -2.324 -4.665) 5.707 2.861 ( 0.538 -0.538 -0.780) 1.090 3.028 ( -0.596 0.596 -4.162) 4.246 3.030 ( -4.692 4.692 -1.135) 6.732 3.085 ( -1.650 1.650 2.898) 3.721 3.313 ( 2.588 -2.588 -0.846) 3.756 3.376 ( 1.076 -1.076 -4.699) 4.939 3.461 ( -0.265 0.265 -1.817) 1.856 3.774 ( 5.520 -5.520 -4.933) 9.234 3.814 ( 0.869 -0.869 -0.576) 1.356 4.554 ( -1.999 1.999 0.867) 2.957 5.267 ( -0.761 0.761 0.469) 1.174 5.549 ( 0.284 -0.284 11.954) 11.960 5.678 ( 1.310 -1.310 -0.169) 1.860 5.695 ( 0.449 -0.449 -0.493) 0.803 7.153 ( 0.400 -0.400 7.886) 7.906 7.173 ( -0.131 0.131 7.520) 7.522 8.482 ( 3.980 -3.980 3.804) 6.793 15.736 ( 3.082 -3.082 1.275) 4.542 15.745 ( 1.800 -1.800 0.099) 2.547 16.338 ( -6.284 6.284 -0.213) 8.890 16.948 ( 2.478 -2.478 -1.320) 3.745 16.955 ( -3.377 3.377 0.366) 4.789 18.268 ( -0.233 0.233 0.692) 0.767 18.461 ( 0.791 -0.791 3.159) 3.351 18.471 ( -6.036 6.036 -5.352) 10.075 ======================= Grid point 21 (13/60) ======================= q-point: ( 0.16 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.374 ( 0.000 13.396 6.208) 14.764 0.597 ( 0.000 16.839 11.831) 20.580 0.889 ( 0.000 16.655 26.295) 31.126 1.582 ( -0.000 -1.210 12.523) 12.582 1.620 ( 0.000 1.283 14.857) 14.912 1.811 ( 0.000 4.459 5.449) 7.041 1.925 ( 0.000 2.364 0.151) 2.369 2.191 ( -0.000 -9.448 -0.519) 9.462 2.399 ( 0.000 1.885 -3.041) 3.578 2.506 ( 0.000 1.902 -1.463) 2.399 2.849 ( -0.000 -5.699 -7.240) 9.214 2.875 ( -0.000 -6.821 6.718) 9.574 2.899 ( 0.000 7.777 -0.508) 7.794 3.116 ( 0.000 3.481 -3.056) 4.633 3.226 ( 0.000 3.941 -6.431) 7.543 3.373 ( -0.000 -2.761 -0.993) 2.934 3.432 ( 0.000 0.374 1.553) 1.597 3.452 ( 0.000 2.699 0.716) 2.793 3.810 ( -0.000 -1.219 0.220) 1.239 3.852 ( -0.000 -16.833 9.129) 19.149 4.575 ( 0.000 5.097 -2.633) 5.737 5.088 ( -0.000 -0.446 8.555) 8.566 5.242 ( 0.000 1.469 0.168) 1.479 5.687 ( -0.000 -2.473 -0.093) 2.475 5.746 ( 0.000 0.374 -1.453) 1.501 6.849 ( -0.000 -0.172 6.332) 6.334 6.850 ( 0.000 0.440 5.764) 5.781 8.251 ( -0.000 -11.655 13.985) 18.205 15.700 ( -0.000 -6.450 0.317) 6.457 15.816 ( 0.000 1.695 0.354) 1.732 16.242 ( 0.000 5.151 -0.021) 5.151 16.901 ( 0.000 4.610 0.241) 4.616 17.026 ( -0.000 -1.626 -1.392) 2.141 18.242 ( -0.000 -0.751 -0.036) 0.752 18.391 ( 0.000 0.824 0.833) 1.172 18.781 ( 0.000 18.335 -19.917) 27.071 ======================= Grid point 22 (14/60) ======================= q-point: ( 0.16 -0.04 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 1.693 16.452 3.326) 16.870 0.880 ( 3.571 8.266 24.309) 25.923 1.424 ( 0.021 3.457 9.021) 9.661 1.523 ( 3.683 7.269 4.257) 9.194 1.624 ( -10.060 4.018 8.504) 13.772 1.796 ( 7.794 5.524 10.125) 13.921 2.105 ( 2.942 -3.262 -0.896) 4.484 2.232 ( 9.818 2.949 1.911) 10.428 2.328 ( -2.453 -1.054 -2.928) 3.963 2.601 ( -1.589 -8.440 7.756) 11.572 2.633 ( 3.339 -1.112 -1.424) 3.797 2.791 ( 0.596 -1.484 -6.497) 6.691 2.963 ( -6.896 4.919 -0.803) 8.509 3.210 ( -3.970 -6.807 -5.666) 9.706 3.234 ( 4.915 3.015 -0.974) 5.847 3.282 ( -0.957 -1.976 -1.276) 2.540 3.426 ( -0.342 0.083 2.867) 2.889 3.511 ( 0.598 -3.226 2.549) 4.155 3.556 ( -1.785 -2.618 2.794) 4.225 3.769 ( -0.447 -1.703 0.445) 1.816 4.631 ( -2.640 3.496 -0.864) 4.465 5.079 ( 0.538 -0.708 8.287) 8.335 5.286 ( 0.687 1.380 -0.077) 1.544 5.625 ( -1.061 -2.629 0.102) 2.837 5.705 ( -1.394 -0.713 -0.156) 1.574 6.841 ( -0.183 -0.145 6.388) 6.392 6.854 ( -0.663 0.493 5.678) 5.738 8.124 ( -0.435 -1.261 6.433) 6.570 15.599 ( -0.514 -2.675 0.559) 2.780 15.768 ( -5.187 1.864 0.229) 5.517 16.448 ( 8.007 2.194 -0.229) 8.305 16.989 ( 1.128 -1.300 -1.868) 2.540 17.027 ( 2.045 2.573 -0.284) 3.299 18.252 ( 0.230 1.108 0.153) 1.142 18.416 ( 0.266 0.691 -0.136) 0.753 18.940 ( -2.597 2.462 -7.668) 8.462 ======================= Grid point 23 (15/60) ======================= q-point: ( 0.16 -0.04 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( -8.372 8.372 1.369) 11.918 1.035 ( -2.082 2.082 23.633) 23.816 1.363 ( -3.051 3.051 17.782) 18.298 1.365 ( -7.297 7.297 2.529) 10.624 1.830 ( 8.784 -8.784 -2.580) 12.687 2.049 ( 1.363 -1.363 5.339) 5.677 2.170 ( -3.031 3.031 -0.262) 4.294 2.246 ( 7.067 -7.067 -0.097) 9.995 2.285 ( -1.559 1.559 7.714) 8.023 2.486 ( 0.836 -0.836 4.873) 5.014 2.777 ( 2.238 -2.238 -2.192) 3.851 2.818 ( 1.746 -1.746 -2.256) 3.345 2.856 ( -0.084 0.084 -4.410) 4.412 2.967 ( -5.534 5.534 -0.305) 7.833 3.220 ( -1.142 1.142 -0.780) 1.793 3.349 ( 3.939 -3.939 -0.634) 5.606 3.427 ( 0.043 -0.043 4.234) 4.234 3.445 ( 0.284 -0.284 0.977) 1.056 3.569 ( -0.558 0.558 -2.907) 3.012 3.742 ( 0.639 -0.639 0.610) 1.090 4.635 ( -2.002 2.002 -0.408) 2.860 5.079 ( 0.813 -0.813 8.662) 8.738 5.311 ( -0.070 0.070 -0.163) 0.190 5.576 ( -0.692 0.692 0.546) 1.121 5.682 ( 0.304 -0.304 -0.142) 0.452 6.838 ( -0.603 0.603 6.415) 6.471 6.850 ( -0.446 0.446 5.055) 5.094 8.113 ( 0.243 -0.243 4.762) 4.775 15.562 ( -1.983 1.983 0.975) 2.968 15.734 ( -1.198 1.198 -0.192) 1.706 16.561 ( 2.489 -2.489 0.065) 3.520 17.003 ( 2.299 -2.299 -2.887) 4.348 17.075 ( 1.640 -1.640 0.082) 2.321 18.275 ( -2.598 2.598 0.570) 3.719 18.423 ( 0.623 -0.623 -1.008) 1.339 18.919 ( -2.392 2.392 -4.346) 5.507 ======================= Grid point 27 (16/60) ======================= q-point: (-0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.205 ( 0.000 0.000 -11.703) 11.703 0.205 ( 0.000 0.000 -11.703) 11.703 0.748 ( 0.000 0.000 -38.197) 38.197 1.602 ( 0.000 0.000 -15.740) 15.740 1.602 ( 0.000 0.000 -15.740) 15.740 1.752 ( 0.000 0.000 -3.115) 3.115 1.906 ( -0.000 -0.000 0.512) 0.512 2.345 ( -0.000 -0.000 0.926) 0.926 2.345 ( -0.000 -0.000 0.926) 0.926 2.458 ( -0.000 -0.000 1.207) 1.207 2.788 ( -0.000 -0.000 0.339) 0.339 2.967 ( 0.000 0.000 -6.985) 6.985 2.985 ( -0.000 -0.000 3.336) 3.336 3.078 ( -0.000 -0.000 3.471) 3.471 3.078 ( -0.000 -0.000 3.471) 3.471 3.414 ( -0.000 -0.000 0.427) 0.427 3.417 ( 0.000 0.000 -1.146) 1.146 3.417 ( 0.000 0.000 -1.146) 1.146 3.823 ( 0.000 0.000 -0.160) 0.160 4.120 ( -0.000 -0.000 2.460) 2.460 4.517 ( -0.000 -0.000 2.180) 2.180 5.092 ( 0.000 0.000 -8.846) 8.846 5.226 ( 0.000 0.000 -0.348) 0.348 5.716 ( -0.000 -0.000 0.151) 0.151 5.716 ( -0.000 -0.000 0.151) 0.151 6.845 ( 0.000 0.000 -5.809) 5.809 6.845 ( 0.000 0.000 -5.809) 5.809 8.591 ( 0.000 0.000 -0.783) 0.783 15.797 ( 0.000 0.000 -0.317) 0.317 15.797 ( 0.000 0.000 -0.317) 0.317 16.161 ( 0.000 0.000 -0.004) 0.004 16.847 ( 0.000 0.000 -0.322) 0.322 17.054 ( -0.000 -0.000 0.346) 0.346 18.253 ( 0.000 0.000 -0.063) 0.063 18.253 ( 0.000 0.000 -0.063) 0.063 18.383 ( 0.000 0.000 -1.076) 1.076 ======================= Grid point 28 (17/60) ======================= q-point: (-0.06 -0.06 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( 8.800 8.800 -5.494) 13.603 0.725 ( 7.285 7.285 -21.906) 24.208 1.079 ( 17.571 17.571 -12.694) 27.904 1.548 ( -2.556 -2.556 -17.186) 17.562 1.642 ( -4.068 -4.068 -2.982) 6.480 1.700 ( 2.061 2.061 -10.308) 10.713 2.068 ( 7.089 7.089 -2.562) 10.347 2.254 ( -1.815 -1.815 1.877) 3.180 2.317 ( -0.155 -0.155 4.531) 4.536 2.580 ( 3.597 3.597 1.843) 5.410 2.793 ( -6.457 -6.457 -8.803) 12.685 2.845 ( -1.557 -1.557 8.447) 8.729 2.897 ( -0.880 -0.880 0.565) 1.366 3.119 ( 5.188 5.188 1.441) 7.477 3.266 ( 0.863 0.863 7.150) 7.253 3.342 ( -2.829 -2.829 0.759) 4.072 3.426 ( -0.182 -0.182 -3.196) 3.206 3.483 ( 2.235 2.235 0.896) 3.285 3.758 ( -9.589 -9.589 -8.313) 15.906 3.799 ( -1.077 -1.077 -0.400) 1.575 4.563 ( 1.557 1.557 1.276) 2.544 5.087 ( -0.134 -0.134 -8.424) 8.426 5.256 ( 1.231 1.231 -0.081) 1.742 5.694 ( -2.450 -2.450 0.737) 3.542 5.708 ( -0.382 -0.382 0.164) 0.565 6.846 ( 0.014 0.014 -5.591) 5.591 6.851 ( -0.276 -0.276 -6.727) 6.738 8.177 ( -4.024 -4.024 -10.663) 12.087 15.696 ( -3.769 -3.769 -0.630) 5.368 15.739 ( -1.262 -1.262 -0.140) 1.791 16.352 ( 6.672 6.672 0.409) 9.445 16.943 ( 3.612 3.612 -0.204) 5.112 17.016 ( -0.746 -0.746 1.947) 2.214 18.250 ( -0.115 -0.115 -0.262) 0.308 18.401 ( 0.711 0.711 -0.452) 1.103 18.862 ( 4.989 4.989 14.717) 16.321 ======================= Grid point 29 (18/60) ======================= q-point: (-0.06 -0.06 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 7.206 7.206 -3.122) 10.658 0.963 ( 4.287 4.287 -25.690) 26.395 1.358 ( -5.962 -5.962 -1.891) 8.642 1.372 ( -3.202 -3.202 -17.358) 17.939 1.842 ( 12.746 12.746 -0.119) 18.026 1.959 ( 7.082 7.082 -7.779) 12.682 2.079 ( -2.247 -2.247 2.022) 3.766 2.331 ( 0.419 0.419 2.186) 2.264 2.345 ( -1.281 -1.281 -3.652) 4.077 2.513 ( -3.435 -3.435 -8.894) 10.134 2.724 ( 3.632 3.632 3.995) 6.508 2.831 ( 0.967 0.967 5.395) 5.566 2.856 ( 0.324 0.324 -1.194) 1.279 3.049 ( -10.087 -10.087 3.768) 14.754 3.236 ( -2.203 -2.203 1.419) 3.423 3.352 ( 3.549 3.549 0.741) 5.074 3.425 ( 0.152 0.152 -3.825) 3.831 3.473 ( -2.495 -2.495 -4.134) 5.435 3.553 ( 0.868 0.868 2.742) 3.004 3.756 ( -0.695 -0.695 -0.530) 1.116 4.607 ( 0.410 0.410 0.394) 0.701 5.087 ( 0.093 0.093 -8.483) 8.484 5.303 ( 0.689 0.689 0.116) 0.981 5.587 ( -1.722 -1.722 -0.441) 2.475 5.689 ( -0.347 -0.347 0.185) 0.525 6.835 ( -0.296 -0.296 -6.601) 6.614 6.845 ( -0.013 -0.013 -5.110) 5.110 8.117 ( -0.212 -0.212 -5.213) 5.221 15.561 ( -1.909 -1.909 -1.019) 2.885 15.720 ( 0.048 0.048 0.127) 0.144 16.563 ( 2.362 2.362 0.028) 3.340 17.020 ( 0.790 0.790 3.164) 3.356 17.073 ( 1.854 1.854 -0.098) 2.624 18.246 ( -0.064 -0.064 -0.787) 0.792 18.428 ( 0.401 0.401 0.728) 0.923 18.899 ( -0.664 -0.664 5.305) 5.387 ======================= Grid point 32 (19/60) ======================= q-point: (-0.27 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( -0.000 -4.599 -9.987) 10.995 0.906 ( -0.000 -17.846 -8.649) 19.831 1.891 ( 0.000 6.149 -4.596) 7.677 1.967 ( 0.000 1.780 -5.340) 5.629 2.075 ( -0.000 -2.124 -25.770) 25.858 2.140 ( 0.000 2.830 -0.835) 2.950 2.238 ( -0.000 -3.526 -3.260) 4.802 2.369 ( -0.000 -0.967 -12.823) 12.860 2.383 ( 0.000 0.141 -8.171) 8.172 2.406 ( -0.000 -0.530 2.936) 2.983 2.619 ( 0.000 9.244 3.683) 9.951 2.871 ( -0.000 -7.568 0.320) 7.575 2.992 ( -0.000 -1.767 5.822) 6.084 2.994 ( -0.000 -4.870 1.764) 5.180 3.079 ( 0.000 0.285 -0.659) 0.718 3.338 ( 0.000 3.352 1.039) 3.509 3.412 ( 0.000 0.478 3.265) 3.299 3.437 ( -0.000 -0.501 1.574) 1.652 3.815 ( 0.000 0.648 0.177) 0.672 3.839 ( 0.000 7.484 6.436) 9.871 4.536 ( -0.000 -3.942 -0.713) 4.006 5.259 ( -0.000 -0.813 -0.631) 1.030 5.553 ( 0.000 0.974 -11.995) 12.034 5.679 ( 0.000 2.125 0.352) 2.154 5.714 ( -0.000 -0.624 0.505) 0.802 7.163 ( 0.000 -0.193 -7.923) 7.925 7.165 ( 0.000 -0.153 -7.721) 7.722 8.534 ( 0.000 5.786 -2.218) 6.197 15.719 ( 0.000 6.538 -0.603) 6.566 15.840 ( -0.000 -1.894 -0.784) 2.050 16.241 ( -0.000 -5.078 0.046) 5.078 16.916 ( -0.000 -4.186 -0.453) 4.211 16.981 ( 0.000 3.354 1.041) 3.512 18.249 ( 0.000 1.433 -0.584) 1.547 18.410 ( -0.000 -10.812 3.299) 11.304 18.471 ( 0.000 0.417 -3.585) 3.609 ======================= Grid point 34 (20/60) ======================= q-point: (-0.27 -0.07 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( 9.599 5.728 -7.261) 13.329 1.364 ( 11.431 8.323 -2.773) 14.409 1.656 ( -3.709 -7.361 -3.738) 9.051 1.970 ( -3.941 1.948 -2.802) 5.213 2.112 ( -1.211 0.483 -5.081) 5.246 2.171 ( 3.413 1.605 -12.808) 13.352 2.178 ( 3.791 -5.873 -3.078) 7.638 2.309 ( -3.195 -1.040 -10.910) 11.416 2.451 ( 0.280 4.262 -2.435) 4.917 2.539 ( 3.875 5.670 -0.389) 6.879 2.551 ( -0.289 3.179 -2.995) 4.377 2.862 ( -1.540 -6.720 2.373) 7.291 3.020 ( -0.703 -2.396 2.471) 3.513 3.071 ( 1.229 0.230 -7.286) 7.393 3.183 ( 3.958 6.097 1.627) 7.449 3.251 ( -2.338 -2.011 0.573) 3.137 3.370 ( 0.158 -1.134 5.667) 5.782 3.439 ( -1.982 -0.073 2.855) 3.476 3.617 ( -7.753 -2.444 2.890) 8.627 3.796 ( -0.952 -0.084 -0.618) 1.138 4.611 ( 2.645 -0.995 -0.003) 2.826 5.286 ( 0.832 0.549 -0.086) 1.000 5.543 ( -0.187 0.884 -11.970) 12.004 5.634 ( -1.737 -0.134 -0.274) 1.764 5.696 ( -0.165 -1.686 0.237) 1.711 7.148 ( -0.095 -0.912 -7.677) 7.732 7.171 ( -0.140 -0.294 -7.439) 7.447 8.404 ( -2.885 -1.392 -5.586) 6.439 15.630 ( -2.846 1.117 -0.772) 3.153 15.782 ( 1.603 -6.502 -0.439) 6.711 16.436 ( 2.511 7.824 0.280) 8.222 16.899 ( -1.760 -1.347 1.825) 2.871 17.029 ( 2.536 2.175 -0.159) 3.345 18.261 ( 0.037 2.476 -0.244) 2.488 18.440 ( -1.249 -1.539 -2.026) 2.834 18.617 ( 6.446 -0.401 7.069) 9.575 ======================= Grid point 35 (21/60) ======================= q-point: (-0.27 -0.07 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 3.612 -3.612 -7.470) 9.050 1.471 ( 3.099 -3.099 -3.706) 5.739 1.599 ( -5.445 5.445 5.515) 9.471 1.993 ( 4.332 -4.332 -2.208) 6.512 2.045 ( -1.457 1.457 -8.840) 9.077 2.133 ( 2.572 -2.572 -14.099) 14.561 2.232 ( -3.856 3.856 -5.063) 7.441 2.298 ( -2.015 2.015 -3.827) 4.772 2.573 ( -2.997 2.997 4.648) 6.290 2.634 ( 0.173 -0.173 -1.545) 1.564 2.649 ( -0.359 0.359 -3.959) 3.992 2.763 ( 3.118 -3.118 -2.102) 4.885 2.847 ( 2.077 -2.077 -2.825) 4.076 3.098 ( 0.837 -0.837 -5.545) 5.670 3.196 ( 1.427 -1.427 0.370) 2.051 3.316 ( -3.781 3.781 0.764) 5.401 3.357 ( 0.778 -0.778 5.307) 5.420 3.391 ( 0.147 -0.147 4.852) 4.856 3.512 ( -2.055 2.055 1.120) 3.115 3.783 ( -0.420 0.420 -1.178) 1.319 4.618 ( 1.088 -1.088 0.387) 1.587 5.303 ( -0.067 0.067 0.210) 0.230 5.561 ( -0.535 0.535 -12.180) 12.204 5.612 ( 0.621 -0.621 -1.338) 1.600 5.669 ( 0.019 -0.019 0.573) 0.574 7.134 ( 0.568 -0.568 -7.473) 7.516 7.160 ( 0.381 -0.381 -7.363) 7.383 8.363 ( -0.216 0.216 -6.145) 6.152 15.622 ( 1.360 -1.360 -1.904) 2.706 15.715 ( 1.165 -1.165 0.875) 1.866 16.562 ( -2.900 2.900 0.066) 4.102 16.868 ( 0.066 -0.066 2.815) 2.816 17.080 ( -1.663 1.663 -0.108) 2.354 18.333 ( 0.907 -0.907 -2.694) 2.983 18.366 ( -1.015 1.015 1.535) 2.102 18.671 ( 2.678 -2.678 7.206) 8.141 ======================= Grid point 38 (22/60) ======================= q-point: ( 0.52 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 0.000 2.663 -3.289) 4.232 1.452 ( -0.000 -6.383 -2.334) 6.796 1.735 ( 0.000 5.160 1.052) 5.266 2.047 ( 0.000 2.065 2.827) 3.501 2.157 ( 0.000 3.237 2.840) 4.306 2.224 ( 0.000 1.443 4.704) 4.920 2.232 ( 0.000 0.516 -3.956) 3.989 2.289 ( -0.000 -1.415 -4.793) 4.998 2.574 ( -0.000 -1.430 4.342) 4.571 2.605 ( 0.000 1.494 12.821) 12.908 2.757 ( -0.000 -2.309 -3.897) 4.530 2.879 ( 0.000 1.344 2.597) 2.924 3.072 ( -0.000 -0.979 -0.663) 1.183 3.077 ( -0.000 -3.514 -0.192) 3.519 3.090 ( 0.000 1.369 -1.886) 2.331 3.260 ( 0.000 0.557 -0.319) 0.642 3.338 ( -0.000 -1.486 -1.911) 2.421 3.361 ( 0.000 0.187 -0.730) 0.753 3.450 ( -0.000 -0.474 2.291) 2.340 3.792 ( -0.000 -0.470 0.819) 0.944 4.636 ( -0.000 -1.451 -0.823) 1.668 5.289 ( 0.000 0.004 -0.309) 0.309 5.627 ( 0.000 0.943 0.309) 0.992 5.687 ( 0.000 0.303 2.475) 2.493 5.727 ( -0.000 -0.002 2.476) 2.476 7.267 ( 0.000 0.295 2.908) 2.923 7.280 ( -0.000 0.143 2.853) 2.857 8.462 ( -0.000 -0.044 3.239) 3.239 15.623 ( 0.000 3.147 -0.039) 3.147 15.902 ( -0.000 -0.890 -0.163) 0.905 16.318 ( -0.000 -1.858 -0.062) 1.859 16.892 ( 0.000 1.330 0.028) 1.331 17.008 ( -0.000 -2.567 -0.030) 2.567 18.240 ( 0.000 2.104 -0.934) 2.302 18.457 ( -0.000 -3.592 2.002) 4.113 18.622 ( 0.000 3.338 -5.986) 6.854 ======================= Grid point 39 (23/60) ======================= q-point: (-0.48 -0.08 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 4.636 -4.636 -8.386) 10.645 1.255 ( 5.901 -5.901 -4.023) 9.264 1.849 ( -8.572 8.572 1.595) 12.227 2.014 ( -3.305 3.305 2.540) 5.320 2.167 ( -3.842 3.842 -4.196) 6.865 2.280 ( 0.628 -0.628 5.093) 5.170 2.304 ( 3.239 -3.239 -4.955) 6.748 2.355 ( 0.123 -0.123 5.398) 5.401 2.465 ( -0.714 0.714 8.341) 8.402 2.646 ( 2.070 -2.070 1.636) 3.354 2.700 ( -0.681 0.681 5.835) 5.914 2.888 ( -0.332 0.332 -8.127) 8.141 2.997 ( 7.781 -7.781 0.440) 11.013 3.061 ( -0.730 0.730 -4.831) 4.940 3.123 ( -1.571 1.571 5.097) 5.561 3.270 ( -1.546 1.546 0.294) 2.206 3.301 ( 3.311 -3.311 -4.688) 6.626 3.367 ( -1.003 1.003 0.663) 1.565 3.471 ( -2.561 2.561 7.620) 8.437 3.787 ( 0.330 -0.330 1.333) 1.413 4.601 ( 1.364 -1.364 -1.378) 2.370 5.289 ( 0.227 -0.227 -0.614) 0.692 5.661 ( -0.638 0.638 1.121) 1.440 5.672 ( -0.331 0.331 0.216) 0.516 5.730 ( -0.534 0.534 4.344) 4.409 7.272 ( -0.570 0.570 3.054) 3.159 7.276 ( -0.374 0.374 2.474) 2.530 8.465 ( -0.609 0.609 4.423) 4.506 15.741 ( -2.942 2.942 0.339) 4.175 15.782 ( -2.478 2.478 -1.047) 3.658 16.337 ( 6.287 -6.287 -0.147) 8.892 16.912 ( -2.313 2.313 0.561) 3.318 16.966 ( 3.080 -3.080 -0.153) 4.359 18.314 ( -0.208 0.208 -1.820) 1.844 18.369 ( 1.334 -1.334 0.635) 1.990 18.653 ( -1.823 1.823 -6.615) 7.100 ======================= Grid point 41 (24/60) ======================= q-point: ( 0.52 -0.08 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( -4.723 9.389 6.180) 12.192 1.396 ( -7.201 2.294 0.937) 7.615 1.710 ( 3.193 -5.247 1.546) 6.334 2.000 ( 1.410 -0.294 1.718) 2.242 2.074 ( 0.853 -5.882 -2.870) 6.601 2.245 ( -0.259 3.800 3.281) 5.027 2.313 ( 2.921 4.378 -0.034) 5.263 2.414 ( 0.872 4.850 -3.451) 6.016 2.547 ( 1.065 -1.560 9.510) 9.696 2.603 ( -2.246 -0.065 4.456) 4.991 2.719 ( -6.043 -0.613 11.626) 13.117 2.783 ( 1.416 -2.880 -5.608) 6.462 3.005 ( -0.960 -2.756 0.933) 3.064 3.124 ( 1.941 -0.616 -4.519) 4.956 3.175 ( -3.396 6.246 1.208) 7.212 3.241 ( 1.688 -1.968 -0.428) 2.628 3.310 ( -3.247 1.046 1.853) 3.882 3.370 ( 2.471 -1.509 -3.558) 4.588 3.530 ( 5.307 -1.549 -5.874) 8.066 3.802 ( 0.261 0.101 -0.001) 0.280 4.616 ( -1.581 -0.670 0.407) 1.765 5.289 ( -0.441 0.434 0.183) 0.645 5.637 ( 1.366 0.436 0.013) 1.435 5.683 ( -0.066 -1.124 0.460) 1.217 5.720 ( 0.076 0.065 4.162) 4.163 7.258 ( 0.287 -0.744 3.324) 3.419 7.270 ( 0.156 -0.640 2.624) 2.706 8.472 ( 1.488 -0.880 1.440) 2.250 15.641 ( 2.948 1.645 0.340) 3.392 15.790 ( -1.274 -7.012 0.366) 7.136 16.433 ( -2.475 7.724 -0.055) 8.110 16.874 ( 1.696 -1.981 -0.809) 2.730 17.032 ( -2.383 2.165 0.106) 3.221 18.267 ( 0.787 3.079 0.416) 3.205 18.494 ( 0.225 -1.115 1.150) 1.618 18.509 ( -2.966 -1.946 -1.775) 3.967 ======================= Grid point 43 (25/60) ======================= q-point: ( 0.31 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 0.000 14.898 4.228) 15.486 1.145 ( 0.000 14.555 9.516) 17.389 1.651 ( 0.000 7.504 22.980) 24.175 1.700 ( -0.000 -3.491 4.288) 5.529 1.872 ( 0.000 2.561 6.692) 7.165 2.046 ( -0.000 -4.363 5.942) 7.372 2.129 ( 0.000 4.975 11.208) 12.263 2.153 ( 0.000 5.561 14.209) 15.258 2.347 ( 0.000 -0.127 -2.910) 2.913 2.476 ( -0.000 -0.363 -3.216) 3.237 2.556 ( -0.000 -5.776 -8.279) 10.094 2.895 ( -0.000 -6.443 8.736) 10.855 3.028 ( 0.000 5.377 -1.162) 5.501 3.121 ( -0.000 -1.652 -5.090) 5.351 3.144 ( 0.000 3.027 -2.691) 4.050 3.283 ( -0.000 -3.016 -0.665) 3.088 3.450 ( -0.000 -0.577 -0.100) 0.586 3.478 ( 0.000 0.865 -2.907) 3.033 3.658 ( -0.000 -10.799 1.989) 10.980 3.784 ( -0.000 -1.718 0.650) 1.836 4.645 ( 0.000 4.079 -1.351) 4.296 5.278 ( 0.000 1.434 0.750) 1.618 5.283 ( -0.000 -0.798 12.345) 12.371 5.632 ( -0.000 -2.056 0.060) 2.057 5.723 ( -0.000 -0.866 -0.260) 0.904 6.999 ( -0.000 -0.201 9.042) 9.044 7.006 ( -0.000 0.554 8.700) 8.718 8.289 ( -0.000 -4.675 8.224) 9.460 15.605 ( -0.000 -2.474 0.448) 2.514 15.870 ( 0.000 2.030 0.665) 2.136 16.321 ( 0.000 2.005 -0.113) 2.008 16.948 ( -0.000 -2.108 -1.891) 2.832 17.000 ( 0.000 3.078 0.175) 3.083 18.234 ( 0.000 0.813 -0.458) 0.933 18.427 ( 0.000 0.543 0.986) 1.125 18.784 ( 0.000 8.212 -9.639) 12.662 ======================= Grid point 44 (26/60) ======================= q-point: ( 0.31 -0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( 0.119 14.636 2.024) 14.776 1.416 ( 3.940 3.244 9.301) 10.609 1.592 ( -5.621 4.925 4.529) 8.739 1.712 ( -0.558 -0.818 12.508) 12.547 1.900 ( -9.937 -0.205 13.235) 16.552 2.026 ( 5.643 -3.805 5.694) 8.874 2.111 ( 5.490 1.860 5.244) 7.817 2.273 ( -5.225 0.087 -1.209) 5.364 2.417 ( 3.923 1.971 7.190) 8.424 2.525 ( 4.512 -0.760 -0.520) 4.605 2.618 ( 7.105 5.661 1.503) 9.208 2.730 ( -2.224 -4.730 0.837) 5.293 2.975 ( -7.291 -5.052 0.090) 8.871 3.064 ( -2.242 2.112 0.346) 3.099 3.204 ( 6.593 -4.952 -1.040) 8.311 3.249 ( -2.011 1.849 -0.454) 2.769 3.434 ( 0.194 -0.841 -1.240) 1.511 3.476 ( 0.633 -2.547 -0.159) 2.629 3.510 ( -0.895 -0.693 -3.752) 3.919 3.749 ( 0.343 -1.473 1.239) 1.955 4.664 ( -1.639 0.821 -1.132) 2.154 5.286 ( 0.681 0.018 13.500) 13.517 5.305 ( 0.139 0.572 0.051) 0.591 5.609 ( -0.557 0.346 0.651) 0.923 5.682 ( -0.730 -1.110 0.051) 1.330 6.994 ( -0.638 0.706 8.407) 8.461 7.009 ( -0.724 0.403 8.844) 8.883 8.229 ( 0.015 -1.121 7.251) 7.337 15.619 ( -0.399 3.279 0.740) 3.385 15.799 ( -5.928 0.508 -0.006) 5.949 16.445 ( 7.867 -2.281 -0.232) 8.195 16.916 ( 0.206 -0.760 -2.039) 2.186 17.031 ( 2.055 -2.171 0.061) 2.990 18.305 ( 0.996 3.755 -0.555) 3.924 18.410 ( -1.841 -0.638 -0.715) 2.076 18.867 ( -2.491 3.297 -7.116) 8.229 ======================= Grid point 47 (27/60) ======================= q-point: ( 0.31 -0.09 -0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( -6.857 6.857 9.471) 13.556 0.949 ( -15.455 15.455 6.379) 22.768 1.550 ( -4.976 4.976 30.147) 30.958 1.701 ( 6.432 -6.432 3.778) 9.849 1.909 ( -2.852 2.852 8.918) 9.788 1.924 ( 1.647 -1.647 19.916) 20.051 2.149 ( -1.334 1.334 2.845) 3.413 2.235 ( 1.172 -1.172 -3.190) 3.594 2.256 ( -2.451 2.451 5.513) 6.512 2.531 ( -2.784 2.784 -3.223) 5.088 2.709 ( 2.260 -2.260 -6.057) 6.848 2.876 ( 0.109 -0.109 -0.795) 0.809 2.965 ( 5.027 -5.027 7.206) 10.122 3.085 ( -6.222 6.222 -1.840) 8.990 3.133 ( -0.520 0.520 -6.468) 6.510 3.328 ( 2.692 -2.692 -0.757) 3.881 3.449 ( -0.754 0.754 -2.786) 2.983 3.469 ( -0.342 0.342 0.972) 1.086 3.802 ( 1.558 -1.558 0.169) 2.210 3.839 ( 7.283 -7.283 0.177) 10.301 4.547 ( -2.031 2.031 -0.226) 2.881 5.260 ( -1.029 1.029 0.296) 1.485 5.300 ( 0.259 -0.259 13.044) 13.049 5.683 ( 1.774 -1.774 -0.394) 2.539 5.703 ( 0.402 -0.402 -0.335) 0.660 6.988 ( 0.215 -0.215 8.700) 8.705 7.008 ( -0.110 0.110 9.043) 9.044 8.367 ( 5.717 -5.717 8.239) 11.544 15.713 ( 3.472 -3.472 1.085) 5.029 15.743 ( 1.459 -1.459 0.189) 2.071 16.343 ( -6.517 6.517 -0.394) 9.225 16.948 ( -3.515 3.515 0.340) 4.982 16.978 ( 1.668 -1.668 -1.830) 2.985 18.257 ( -0.116 0.116 0.451) 0.480 18.418 ( -0.013 0.013 1.476) 1.476 18.615 ( -7.956 7.956 -10.133) 15.141 ======================= Grid point 48 (28/60) ======================= q-point: ( 0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.255 ( 0.000 12.182 -0.000) 12.182 0.313 ( 0.000 16.175 -0.000) 16.175 0.702 ( 0.000 32.026 -0.000) 32.026 1.440 ( 0.000 0.456 -0.000) 0.456 1.456 ( 0.000 1.945 -0.000) 1.945 1.765 ( 0.000 3.604 -0.000) 3.604 1.934 ( 0.000 1.667 -0.000) 1.667 2.196 ( -0.000 -9.705 0.000) 9.705 2.437 ( 0.000 0.842 -0.000) 0.842 2.520 ( 0.000 2.051 -0.000) 2.051 2.778 ( -0.000 -9.212 0.000) 9.212 2.904 ( 0.000 7.898 -0.000) 7.898 2.990 ( -0.000 -2.646 0.000) 2.646 3.149 ( 0.000 3.084 -0.000) 3.084 3.343 ( 0.000 0.750 -0.000) 0.750 3.392 ( -0.000 -2.467 0.000) 2.467 3.405 ( 0.000 0.252 -0.000) 0.252 3.456 ( 0.000 4.017 -0.000) 4.017 3.629 ( -0.000 -12.972 0.000) 12.972 3.807 ( -0.000 -1.269 0.000) 1.269 4.609 ( 0.000 4.589 -0.000) 4.589 5.001 ( -0.000 -0.137 0.000) 0.137 5.241 ( 0.000 1.591 -0.000) 1.591 5.688 ( -0.000 -2.524 0.000) 2.524 5.769 ( -0.000 -1.310 0.000) 1.310 6.781 ( -0.000 -0.479 0.000) 0.479 6.792 ( 0.000 0.480 -0.000) 0.480 8.043 ( 0.000 0.418 -0.000) 0.418 15.697 ( -0.000 -6.449 0.000) 6.449 15.813 ( 0.000 1.654 -0.000) 1.654 16.243 ( 0.000 5.175 -0.000) 5.175 16.899 ( 0.000 4.675 -0.000) 4.675 17.043 ( -0.000 -1.329 0.000) 1.329 18.243 ( -0.000 -0.660 0.000) 0.660 18.383 ( 0.000 1.021 -0.000) 1.021 19.091 ( -0.000 -0.551 0.000) 0.551 ======================= Grid point 49 (29/60) ======================= q-point: ( 0.10 -0.10 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 3.434 10.890 -0.000) 11.419 0.717 ( 1.338 18.448 -0.000) 18.496 1.306 ( -7.112 -1.688 0.000) 7.310 1.481 ( 13.497 18.411 -0.000) 22.828 1.568 ( -12.834 1.093 0.000) 12.881 1.682 ( 9.267 5.656 -0.000) 10.857 2.112 ( 3.062 -2.340 -0.000) 3.854 2.225 ( 11.678 0.898 -0.000) 11.713 2.377 ( -2.439 0.479 0.000) 2.486 2.473 ( -5.362 -12.271 0.000) 13.392 2.656 ( 6.174 1.347 -0.000) 6.320 2.887 ( -1.847 -3.317 0.000) 3.796 2.974 ( -6.242 4.175 0.000) 7.509 3.240 ( 3.271 1.161 -0.000) 3.471 3.271 ( -3.353 -4.557 0.000) 5.657 3.342 ( -2.016 -10.567 0.000) 10.757 3.362 ( -0.294 1.259 -0.000) 1.293 3.420 ( 0.461 0.341 -0.000) 0.573 3.554 ( 1.120 2.783 -0.000) 3.000 3.765 ( -0.476 -1.782 0.000) 1.844 4.642 ( -3.066 3.190 -0.000) 4.425 4.996 ( 0.454 -0.690 0.000) 0.826 5.287 ( 0.686 1.442 -0.000) 1.597 5.624 ( -1.181 -2.844 0.000) 3.079 5.706 ( -1.450 -0.827 0.000) 1.669 6.774 ( -0.214 0.087 0.000) 0.231 6.799 ( -0.465 0.606 -0.000) 0.764 8.057 ( 0.382 0.294 -0.000) 0.482 15.594 ( -0.798 -2.652 0.000) 2.769 15.766 ( -4.977 1.892 0.000) 5.325 16.451 ( 8.005 2.083 -0.000) 8.272 17.005 ( 1.759 -0.252 -0.000) 1.777 17.034 ( 1.892 1.450 -0.000) 2.383 18.251 ( -0.167 1.288 -0.000) 1.299 18.418 ( 0.573 0.959 -0.000) 1.118 19.022 ( -4.100 -0.360 0.000) 4.116 ======================= Grid point 50 (30/60) ======================= q-point: ( 0.10 -0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( -3.744 3.744 -0.000) 5.295 1.014 ( -10.416 10.416 -0.000) 14.730 1.165 ( -2.360 2.360 -0.000) 3.337 1.344 ( -7.247 7.247 -0.000) 10.249 1.856 ( 8.975 -8.975 0.000) 12.693 1.988 ( 1.353 -1.353 0.000) 1.914 2.138 ( 3.639 -3.639 0.000) 5.146 2.235 ( -7.924 7.924 -0.000) 11.206 2.247 ( 7.410 -7.410 0.000) 10.479 2.438 ( 0.818 -0.818 0.000) 1.157 2.800 ( 2.120 -2.120 0.000) 2.999 2.833 ( 1.418 -1.418 0.000) 2.005 2.917 ( 0.866 -0.866 0.000) 1.224 2.975 ( -5.306 5.306 -0.000) 7.504 3.230 ( -1.009 1.009 -0.000) 1.427 3.355 ( 3.964 -3.964 0.000) 5.606 3.375 ( -0.821 0.821 -0.000) 1.161 3.430 ( -0.006 0.006 -0.000) 0.008 3.597 ( -0.470 0.470 -0.000) 0.665 3.736 ( 0.669 -0.669 0.000) 0.947 4.640 ( -2.054 2.054 -0.000) 2.904 4.993 ( 0.881 -0.881 0.000) 1.246 5.313 ( -0.086 0.086 -0.000) 0.122 5.570 ( -0.707 0.707 -0.000) 1.000 5.683 ( 0.344 -0.344 0.000) 0.486 6.773 ( -0.691 0.691 -0.000) 0.977 6.800 ( -0.404 0.404 -0.000) 0.572 8.065 ( 0.189 -0.189 0.000) 0.267 15.552 ( -2.074 2.074 -0.000) 2.933 15.736 ( -1.216 1.216 -0.000) 1.720 16.560 ( 2.456 -2.456 0.000) 3.473 17.032 ( 2.749 -2.749 0.000) 3.887 17.074 ( 1.638 -1.638 0.000) 2.317 18.270 ( -2.874 2.874 -0.000) 4.064 18.433 ( 0.579 -0.579 0.000) 0.819 18.963 ( -2.302 2.302 -0.000) 3.256 ======================= Grid point 54 (31/60) ======================= q-point: (-0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.440 ( 0.000 0.000 -12.508) 12.508 0.440 ( 0.000 0.000 -12.508) 12.508 1.446 ( 0.000 0.000 -34.406) 34.406 1.836 ( 0.000 0.000 -5.515) 5.515 1.920 ( 0.000 0.000 -2.228) 2.228 1.952 ( 0.000 0.000 -18.646) 18.646 1.952 ( 0.000 0.000 -18.646) 18.646 2.325 ( -0.000 -0.000 0.769) 0.769 2.325 ( -0.000 -0.000 0.769) 0.769 2.425 ( -0.000 -0.000 2.214) 2.214 2.778 ( -0.000 -0.000 0.676) 0.676 2.895 ( -0.000 -0.000 6.002) 6.002 3.001 ( -0.000 -0.000 4.131) 4.131 3.001 ( -0.000 -0.000 4.131) 4.131 3.084 ( 0.000 0.000 -3.760) 3.760 3.403 ( -0.000 -0.000 0.630) 0.630 3.432 ( 0.000 0.000 -0.136) 0.136 3.432 ( 0.000 0.000 -0.136) 0.136 3.826 ( 0.000 0.000 -0.039) 0.039 4.047 ( -0.000 -0.000 5.187) 5.187 4.487 ( -0.000 -0.000 0.655) 0.655 5.236 ( 0.000 0.000 -0.628) 0.628 5.311 ( 0.000 0.000 -13.272) 13.272 5.712 ( -0.000 -0.000 0.304) 0.304 5.712 ( -0.000 -0.000 0.304) 0.304 6.992 ( 0.000 0.000 -8.960) 8.960 6.992 ( 0.000 0.000 -8.960) 8.960 8.607 ( 0.000 0.000 -0.709) 0.709 15.805 ( 0.000 0.000 -0.563) 0.563 15.805 ( 0.000 0.000 -0.563) 0.563 16.161 ( -0.000 -0.000 0.020) 0.020 16.855 ( 0.000 0.000 -0.548) 0.548 17.044 ( -0.000 -0.000 0.726) 0.726 18.256 ( 0.000 0.000 -0.318) 0.318 18.256 ( 0.000 0.000 -0.318) 0.318 18.415 ( 0.000 0.000 -2.379) 2.379 ======================= Grid point 56 (32/60) ======================= q-point: (-0.11 -0.11 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 6.607 6.607 -6.947) 11.643 1.415 ( -5.718 -5.718 -3.985) 9.016 1.442 ( 6.923 6.923 -19.692) 21.992 1.749 ( -0.464 -0.464 -19.595) 19.606 1.881 ( 2.401 2.401 -6.507) 7.340 2.028 ( -2.594 -2.594 3.184) 4.858 2.110 ( 4.752 4.752 -7.038) 9.730 2.289 ( 2.965 2.965 1.276) 4.384 2.456 ( 2.975 2.975 -7.205) 8.343 2.629 ( 3.756 3.756 4.905) 7.230 2.672 ( -6.108 -6.108 -5.899) 10.461 2.734 ( 1.828 1.828 5.006) 5.634 2.920 ( 1.151 1.151 -6.458) 6.660 2.972 ( -8.207 -8.207 3.577) 12.145 3.214 ( -1.914 -1.914 0.869) 2.843 3.333 ( 3.744 3.744 1.217) 5.433 3.459 ( -0.527 -0.527 0.293) 0.801 3.475 ( 0.233 0.233 5.443) 5.453 3.547 ( -3.579 -3.579 -2.609) 5.694 3.772 ( -0.571 -0.571 -1.014) 1.297 4.602 ( 0.452 0.452 0.109) 0.649 5.300 ( 0.610 0.610 0.134) 0.873 5.305 ( 0.340 0.340 -13.446) 13.454 5.599 ( -1.427 -1.427 -0.820) 2.179 5.684 ( -0.358 -0.358 0.404) 0.647 6.977 ( -0.217 -0.217 -8.098) 8.103 6.994 ( -0.402 -0.402 -9.312) 9.329 8.244 ( -0.903 -0.903 -7.367) 7.477 15.588 ( -1.765 -1.765 -1.749) 3.048 15.716 ( -0.077 -0.077 0.358) 0.374 16.562 ( 2.668 2.668 0.076) 3.774 16.947 ( 0.163 0.163 4.118) 4.124 17.075 ( 1.819 1.819 -0.155) 2.577 18.269 ( 0.306 0.306 -1.565) 1.624 18.411 ( -0.242 -0.242 0.852) 0.918 18.771 ( 0.828 0.828 7.597) 7.687 ======================= Grid point 59 (33/60) ======================= q-point: (-0.32 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( -0.000 -1.727 -9.189) 9.350 1.071 ( -0.000 -14.670 -8.359) 16.884 1.948 ( 0.000 10.817 -1.153) 10.879 2.074 ( 0.000 2.285 -5.329) 5.798 2.174 ( -0.000 -0.380 -3.236) 3.258 2.194 ( -0.000 -0.073 1.335) 1.337 2.332 ( -0.000 0.122 3.900) 3.901 2.418 ( 0.000 7.085 3.990) 8.131 2.541 ( -0.000 -1.826 -3.453) 3.906 2.573 ( 0.000 -1.200 -20.660) 20.695 2.630 ( -0.000 -2.156 -2.593) 3.373 2.868 ( 0.000 2.876 7.743) 8.260 2.879 ( -0.000 -9.759 -0.692) 9.783 3.003 ( -0.000 -2.553 -3.284) 4.159 3.093 ( -0.000 -5.290 -2.008) 5.658 3.311 ( 0.000 2.879 1.859) 3.427 3.334 ( 0.000 2.273 4.549) 5.085 3.399 ( -0.000 -0.087 1.994) 1.995 3.684 ( 0.000 5.135 9.449) 10.754 3.806 ( 0.000 0.155 0.839) 0.853 4.557 ( -0.000 -3.114 -1.323) 3.383 5.272 ( -0.000 -0.489 -0.728) 0.877 5.670 ( 0.000 1.881 0.533) 1.955 5.697 ( -0.000 -0.053 -0.204) 0.211 5.731 ( 0.000 0.451 -4.343) 4.366 7.273 ( 0.000 0.216 -3.181) 3.188 7.276 ( 0.000 -0.040 -3.360) 3.360 8.539 ( 0.000 2.718 1.636) 3.172 15.731 ( 0.000 6.721 -0.544) 6.743 15.855 ( -0.000 -1.904 -0.769) 2.053 16.240 ( -0.000 -5.144 0.059) 5.145 16.924 ( -0.000 -3.928 -0.381) 3.946 16.960 ( 0.000 3.218 1.067) 3.390 18.266 ( 0.000 1.960 -1.251) 2.325 18.373 ( -0.000 -6.623 0.818) 6.674 18.556 ( 0.000 1.054 -5.329) 5.432 ======================= Grid point 62 (34/60) ======================= q-point: (-0.32 -0.12 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( 0.471 -0.471 -7.870) 7.898 1.429 ( -6.137 6.137 7.860) 11.709 1.569 ( 3.786 -3.786 -2.019) 5.723 1.939 ( 5.574 -5.574 3.189) 8.504 2.111 ( -5.298 5.298 -0.479) 7.508 2.323 ( -1.927 1.927 -3.378) 4.341 2.384 ( -0.465 0.465 -5.091) 5.133 2.425 ( -0.604 0.604 -7.263) 7.313 2.468 ( -1.706 1.706 1.156) 2.675 2.633 ( 2.460 -2.460 3.129) 4.679 2.717 ( -0.983 0.983 -2.547) 2.902 2.827 ( 2.044 -2.044 -2.945) 4.127 2.937 ( 3.022 -3.022 -6.655) 7.909 3.061 ( -0.557 0.557 8.180) 8.217 3.192 ( 1.521 -1.521 0.101) 2.153 3.299 ( 1.215 -1.215 3.231) 3.660 3.306 ( -3.674 3.674 0.282) 5.203 3.378 ( 1.451 -1.451 -6.288) 6.614 3.454 ( -2.324 2.324 4.819) 5.833 3.800 ( -0.217 0.217 -0.566) 0.643 4.612 ( 0.531 -0.531 0.304) 0.810 5.299 ( -0.185 0.185 0.130) 0.292 5.635 ( 0.472 -0.472 -1.227) 1.397 5.656 ( 0.304 -0.304 0.848) 0.951 5.733 ( -0.512 0.512 -4.833) 4.887 7.244 ( 0.533 -0.533 -3.496) 3.576 7.256 ( 0.424 -0.424 -2.288) 2.365 8.450 ( 0.110 -0.110 -2.571) 2.575 15.658 ( 0.954 -0.954 -1.711) 2.179 15.694 ( 1.234 -1.234 1.385) 2.227 16.560 ( -3.198 3.198 0.108) 4.524 16.832 ( 1.005 -1.005 0.879) 1.671 17.081 ( -1.690 1.690 -0.031) 2.390 18.342 ( -1.433 1.433 1.014) 2.266 18.399 ( -0.110 0.110 -4.269) 4.272 18.542 ( 2.750 -2.750 6.072) 7.211 ======================= Grid point 65 (35/60) ======================= q-point: ( 0.47 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 0.000 8.840 -1.972) 9.057 1.465 ( 0.000 0.567 1.220) 1.345 1.712 ( 0.000 3.709 1.426) 3.974 1.967 ( 0.000 2.583 5.837) 6.383 2.054 ( -0.000 -1.678 8.957) 9.113 2.130 ( 0.000 1.339 5.234) 5.402 2.326 ( -0.000 -2.225 -1.271) 2.562 2.371 ( -0.000 -1.677 -2.035) 2.637 2.376 ( 0.000 3.632 5.430) 6.533 2.431 ( -0.000 0.337 8.353) 8.360 2.669 ( 0.000 10.659 11.831) 15.924 2.817 ( -0.000 -7.809 0.979) 7.871 3.070 ( -0.000 -0.447 0.184) 0.483 3.089 ( -0.000 -4.407 -1.148) 4.554 3.108 ( 0.000 0.744 2.495) 2.604 3.268 ( 0.000 1.804 -0.344) 1.837 3.391 ( 0.000 0.137 -5.228) 5.230 3.398 ( -0.000 -1.244 -2.417) 2.718 3.473 ( -0.000 -6.000 -2.386) 6.457 3.771 ( -0.000 -1.201 1.312) 1.779 4.656 ( -0.000 -0.792 -1.302) 1.524 5.295 ( 0.000 0.444 -0.337) 0.558 5.538 ( 0.000 1.076 11.934) 11.982 5.620 ( 0.000 0.572 0.391) 0.693 5.703 ( -0.000 -1.142 0.536) 1.261 7.164 ( -0.000 0.361 7.491) 7.500 7.177 ( -0.000 0.373 7.444) 7.454 8.366 ( -0.000 -1.373 6.496) 6.640 15.622 ( 0.000 3.466 0.151) 3.469 15.902 ( -0.000 -0.222 0.116) 0.250 16.320 ( -0.000 -1.865 -0.139) 1.870 16.898 ( 0.000 0.426 -0.687) 0.808 17.008 ( -0.000 -2.446 0.047) 2.446 18.263 ( 0.000 3.151 -1.336) 3.423 18.434 ( -0.000 -1.530 0.445) 1.594 18.751 ( 0.000 3.982 -7.392) 8.396 ======================= Grid point 66 (36/60) ======================= q-point: ( 0.47 -0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( 4.469 -4.469 -6.339) 8.951 1.317 ( 1.377 -1.377 -2.464) 3.141 1.801 ( -9.051 9.051 3.476) 13.264 1.971 ( -2.537 2.537 1.995) 4.105 2.145 ( 0.133 -0.133 9.939) 9.940 2.169 ( -4.122 4.122 14.960) 16.056 2.247 ( -1.238 1.238 -0.348) 1.785 2.254 ( 0.690 -0.690 5.072) 5.165 2.415 ( 2.871 -2.871 -2.394) 4.714 2.577 ( 3.710 -3.710 4.725) 7.061 2.624 ( 0.783 -0.783 1.625) 1.966 2.883 ( -3.222 3.222 5.474) 7.122 2.973 ( 1.156 -1.156 2.633) 3.099 3.039 ( 4.579 -4.579 2.253) 6.856 3.123 ( 0.313 -0.313 0.697) 0.826 3.289 ( -2.161 2.161 -1.454) 3.385 3.382 ( -0.051 0.051 -1.888) 1.889 3.384 ( 2.860 -2.860 -3.479) 5.335 3.421 ( -1.097 1.097 -3.342) 3.685 3.756 ( 0.661 -0.661 1.767) 1.999 4.628 ( 1.127 -1.127 -1.532) 2.211 5.301 ( -0.003 0.003 -0.599) 0.599 5.559 ( -0.664 0.664 12.017) 12.054 5.647 ( -0.745 0.745 1.249) 1.634 5.667 ( 0.125 -0.125 0.270) 0.323 7.168 ( -0.791 0.791 7.363) 7.447 7.179 ( -0.359 0.359 7.294) 7.312 8.353 ( 0.172 -0.172 6.993) 6.997 15.733 ( -3.677 3.677 0.501) 5.225 15.800 ( -2.405 2.405 -0.836) 3.502 16.340 ( 6.497 -6.497 -0.230) 9.190 16.906 ( -1.490 1.490 -0.049) 2.107 16.967 ( 2.966 -2.966 -0.024) 4.195 18.353 ( -0.505 0.505 -2.198) 2.311 18.370 ( -0.428 0.428 -0.540) 0.812 18.787 ( -1.995 1.995 -7.287) 7.814 ======================= Grid point 71 (37/60) ======================= q-point: ( 0.26 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 0.000 18.624 2.384) 18.776 0.829 ( 0.000 9.173 22.879) 24.649 1.355 ( 0.000 20.320 6.151) 21.231 1.564 ( -0.000 -0.513 9.172) 9.186 1.672 ( 0.000 4.282 13.050) 13.735 1.875 ( -0.000 -0.539 6.193) 6.217 1.996 ( 0.000 4.009 2.211) 4.579 2.059 ( -0.000 -0.527 0.838) 0.990 2.404 ( -0.000 -1.047 -3.063) 3.237 2.524 ( -0.000 -0.178 -1.733) 1.742 2.650 ( -0.000 -11.160 6.033) 12.686 2.793 ( -0.000 -2.404 -6.070) 6.528 3.047 ( 0.000 5.412 -0.693) 5.456 3.196 ( 0.000 2.907 -2.379) 3.756 3.222 ( -0.000 -4.378 -5.307) 6.880 3.300 ( -0.000 -3.865 -1.135) 4.029 3.435 ( -0.000 -0.013 1.495) 1.495 3.493 ( -0.000 -1.251 2.695) 2.971 3.574 ( -0.000 -5.454 5.078) 7.452 3.774 ( -0.000 -2.067 0.398) 2.105 4.675 ( 0.000 3.530 -1.560) 3.859 5.072 ( -0.000 -1.021 8.198) 8.261 5.279 ( 0.000 1.697 -0.084) 1.699 5.631 ( -0.000 -2.266 0.049) 2.267 5.728 ( -0.000 -1.570 -0.317) 1.602 6.843 ( -0.000 -0.080 6.536) 6.537 6.862 ( 0.000 0.710 5.653) 5.698 8.131 ( -0.000 -2.218 7.325) 7.653 15.597 ( -0.000 -2.372 0.282) 2.388 15.860 ( 0.000 2.136 0.385) 2.170 16.323 ( 0.000 2.078 -0.080) 2.080 16.985 ( -0.000 -2.191 -1.687) 2.765 16.998 ( 0.000 3.201 0.106) 3.202 18.243 ( 0.000 1.355 -0.347) 1.399 18.416 ( 0.000 1.463 0.243) 1.483 18.975 ( 0.000 3.753 -9.284) 10.014 ======================= Grid point 72 (38/60) ======================= q-point: ( 0.26 -0.14 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( -0.025 10.245 18.031) 20.738 1.148 ( -1.549 16.176 3.243) 16.570 1.436 ( -5.458 2.947 11.619) 13.171 1.609 ( -3.746 1.217 1.820) 4.339 1.716 ( -7.993 0.411 3.012) 8.551 1.896 ( 9.171 2.922 8.354) 12.745 2.053 ( 8.083 -3.177 0.712) 8.714 2.238 ( -1.240 -9.382 4.172) 10.343 2.336 ( 0.081 7.516 1.706) 7.708 2.450 ( 0.927 -2.259 4.987) 5.553 2.642 ( 6.787 2.658 -2.513) 7.710 2.774 ( 1.687 -0.872 -3.903) 4.340 2.989 ( -6.781 -5.788 -1.117) 8.985 3.079 ( -3.850 -1.073 -1.282) 4.197 3.223 ( 6.133 -5.546 -0.807) 8.308 3.260 ( -1.750 1.870 -0.579) 2.626 3.428 ( -0.207 0.066 2.154) 2.165 3.444 ( 0.084 -1.099 1.653) 1.987 3.577 ( -0.253 1.329 -2.477) 2.822 3.731 ( 0.367 -1.784 0.660) 1.937 4.684 ( -2.230 1.288 -0.811) 2.700 5.060 ( 0.802 -0.937 8.889) 8.974 5.309 ( 0.145 0.715 -0.198) 0.756 5.599 ( -0.924 0.136 0.373) 1.005 5.682 ( -0.392 -1.273 0.030) 1.332 6.850 ( -0.364 0.991 6.039) 6.131 6.866 ( -0.931 0.589 5.444) 5.555 8.107 ( 0.227 -0.532 4.869) 4.903 15.607 ( -1.200 3.394 0.486) 3.633 15.799 ( -5.478 0.959 0.008) 5.561 16.448 ( 7.761 -2.302 -0.104) 8.096 16.953 ( 1.496 -1.710 -1.606) 2.782 17.030 ( 2.028 -2.253 -0.007) 3.032 18.314 ( -0.278 4.394 -0.347) 4.416 18.426 ( -1.189 0.137 -0.717) 1.396 18.983 ( -3.024 1.924 -4.661) 5.880 ======================= Grid point 82 (39/60) ======================= q-point: (-0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 0.000 0.000 -11.820) 11.820 0.674 ( 0.000 0.000 -11.820) 11.820 1.956 ( 0.000 0.000 -6.836) 6.836 1.992 ( 0.000 0.000 -5.109) 5.109 2.052 ( 0.000 0.000 -28.770) 28.770 2.198 ( 0.000 0.000 -3.526) 3.526 2.198 ( 0.000 0.000 -3.526) 3.526 2.376 ( -0.000 -0.000 2.838) 2.838 2.380 ( 0.000 0.000 -8.879) 8.879 2.380 ( 0.000 0.000 -8.879) 8.879 2.762 ( -0.000 -0.000 0.988) 0.988 2.763 ( -0.000 -0.000 7.527) 7.527 2.940 ( -0.000 -0.000 1.464) 1.464 2.940 ( -0.000 -0.000 1.464) 1.464 3.084 ( -0.000 -0.000 3.750) 3.750 3.392 ( -0.000 -0.000 0.571) 0.571 3.415 ( -0.000 -0.000 1.925) 1.925 3.415 ( -0.000 -0.000 1.925) 1.925 3.822 ( -0.000 -0.000 0.436) 0.436 3.920 ( -0.000 -0.000 8.109) 8.109 4.493 ( 0.000 0.000 -1.123) 1.123 5.250 ( 0.000 0.000 -0.812) 0.812 5.564 ( 0.000 0.000 -12.156) 12.156 5.704 ( -0.000 -0.000 0.485) 0.485 5.704 ( -0.000 -0.000 0.485) 0.485 7.161 ( 0.000 0.000 -8.010) 8.010 7.161 ( 0.000 0.000 -8.010) 8.010 8.609 ( -0.000 -0.000 0.700) 0.700 15.818 ( 0.000 0.000 -0.711) 0.711 15.818 ( 0.000 0.000 -0.711) 0.711 16.160 ( -0.000 -0.000 0.100) 0.100 16.867 ( 0.000 0.000 -0.620) 0.620 17.026 ( -0.000 -0.000 1.118) 1.118 18.267 ( 0.000 0.000 -0.848) 0.848 18.267 ( 0.000 0.000 -0.848) 0.848 18.475 ( 0.000 0.000 -3.969) 3.969 ======================= Grid point 84 (40/60) ======================= q-point: (-0.17 -0.17 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( 6.235 6.235 -9.090) 12.664 1.501 ( -5.439 -5.439 -4.665) 8.996 1.583 ( 8.614 8.614 1.749) 12.307 1.963 ( -2.990 -2.990 3.386) 5.417 2.053 ( -0.306 -0.306 -6.924) 6.938 2.141 ( -1.869 -1.869 -19.774) 19.950 2.228 ( 3.359 3.359 -5.709) 7.426 2.331 ( 1.003 1.003 -5.467) 5.648 2.566 ( 3.272 3.272 1.415) 4.839 2.572 ( 2.923 2.923 -3.755) 5.585 2.644 ( 3.216 3.216 2.736) 5.307 2.732 ( -4.398 -4.398 -1.468) 6.390 2.927 ( -5.562 -5.562 0.886) 7.916 3.081 ( 0.650 0.650 -8.233) 8.284 3.201 ( -1.878 -1.878 0.522) 2.707 3.302 ( 3.753 3.753 2.546) 5.887 3.362 ( 0.048 0.048 4.931) 4.932 3.414 ( -1.913 -1.913 4.302) 5.082 3.559 ( -2.522 -2.522 1.367) 3.820 3.791 ( -0.340 -0.340 -0.920) 1.038 4.603 ( 0.264 0.264 -0.153) 0.404 5.298 ( 0.479 0.479 0.069) 0.681 5.561 ( 0.559 0.559 -12.192) 12.217 5.617 ( -1.051 -1.051 -1.038) 1.813 5.673 ( -0.392 -0.392 0.681) 0.878 7.132 ( -0.401 -0.401 -7.548) 7.569 7.161 ( -0.413 -0.413 -7.368) 7.391 8.376 ( -1.008 -1.008 -5.927) 6.096 15.625 ( -1.571 -1.571 -2.017) 3.001 15.705 ( -0.285 -0.285 0.749) 0.851 16.560 ( 3.049 3.049 0.092) 4.313 16.876 ( -0.701 -0.701 3.041) 3.198 17.078 ( 1.773 1.773 -0.145) 2.512 18.302 ( 1.309 1.309 -1.723) 2.528 18.405 ( -1.660 -1.660 -0.554) 2.412 18.625 ( 1.364 1.364 7.340) 7.589 ======================= Grid point 87 (41/60) ======================= q-point: (-0.38 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 0.000 0.514 -7.808) 7.825 1.220 ( -0.000 -11.886 -7.092) 13.841 1.944 ( 0.000 12.769 1.156) 12.821 2.108 ( 0.000 3.160 1.958) 3.718 2.226 ( 0.000 0.014 -4.368) 4.368 2.248 ( 0.000 0.083 -0.104) 0.133 2.264 ( -0.000 -0.285 -0.633) 0.694 2.302 ( 0.000 7.384 7.239) 10.340 2.526 ( -0.000 -2.618 4.094) 4.860 2.596 ( -0.000 -4.158 7.409) 8.496 2.716 ( 0.000 1.018 5.957) 6.043 2.882 ( -0.000 -11.325 0.160) 11.326 2.891 ( 0.000 0.608 -10.475) 10.493 3.081 ( 0.000 0.067 -2.592) 2.593 3.125 ( -0.000 -1.393 0.589) 1.513 3.280 ( 0.000 1.272 0.197) 1.287 3.284 ( -0.000 -0.246 -1.360) 1.382 3.375 ( 0.000 0.510 0.459) 0.686 3.502 ( 0.000 3.057 8.410) 8.948 3.783 ( -0.000 -0.346 1.534) 1.573 4.584 ( -0.000 -2.632 -1.468) 3.014 5.286 ( -0.000 -0.174 -0.759) 0.779 5.659 ( 0.000 1.633 0.672) 1.766 5.685 ( -0.000 -0.451 0.970) 1.070 5.738 ( 0.000 0.840 4.129) 4.213 7.277 ( 0.000 0.520 2.725) 2.775 7.283 ( -0.000 0.110 2.632) 2.635 8.473 ( 0.000 0.793 5.104) 5.165 15.740 ( 0.000 7.052 -0.424) 7.065 15.869 ( -0.000 -1.722 -0.687) 1.854 16.239 ( -0.000 -5.335 0.060) 5.335 16.930 ( -0.000 -3.703 -0.236) 3.710 16.941 ( 0.000 2.608 0.948) 2.775 18.297 ( 0.000 2.551 -1.897) 3.179 18.373 ( -0.000 -3.758 -0.713) 3.825 18.673 ( 0.000 1.539 -6.770) 6.943 ======================= Grid point 90 (42/60) ======================= q-point: ( 0.62 -0.18 -0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( -6.253 6.253 9.365) 12.881 1.493 ( -3.550 3.550 -6.554) 8.256 1.573 ( 4.857 -4.857 2.139) 7.195 1.915 ( 4.109 -4.109 -0.996) 5.896 2.105 ( -4.696 4.696 0.881) 6.700 2.338 ( -2.783 2.783 5.864) 7.063 2.363 ( -0.272 0.272 -0.484) 0.619 2.474 ( -0.028 0.028 5.568) 5.568 2.501 ( 2.900 -2.900 1.377) 4.326 2.580 ( -0.893 0.893 -2.946) 3.205 2.746 ( 1.261 -1.261 -0.283) 1.806 2.751 ( -3.468 3.468 9.906) 11.054 2.945 ( 2.486 -2.486 2.864) 4.534 3.088 ( 1.804 -1.804 -7.582) 8.000 3.194 ( 1.748 -1.748 -0.258) 2.486 3.301 ( -3.955 3.955 1.277) 5.737 3.317 ( 2.588 -2.588 -4.627) 5.900 3.345 ( -1.671 1.671 4.537) 5.116 3.496 ( 1.623 -1.623 -5.087) 5.581 3.803 ( 0.046 -0.046 0.264) 0.272 4.607 ( 0.079 -0.079 0.251) 0.275 5.298 ( -0.328 0.328 0.030) 0.465 5.637 ( 0.660 -0.660 1.037) 1.395 5.657 ( 0.408 -0.408 -0.991) 1.146 5.732 ( -0.578 0.578 4.888) 4.956 7.243 ( 0.466 -0.466 3.530) 3.591 7.256 ( 0.457 -0.457 2.285) 2.374 8.455 ( 0.605 -0.605 2.056) 2.227 15.662 ( 1.378 -1.378 1.840) 2.680 15.686 ( 0.582 -0.582 -1.254) 1.500 16.559 ( -3.277 3.277 -0.000) 4.634 16.835 ( 1.230 -1.230 -1.162) 2.092 17.081 ( -1.727 1.727 0.071) 2.444 18.326 ( -1.917 1.917 0.801) 2.827 18.446 ( 2.760 -2.760 3.806) 5.452 18.497 ( -0.972 0.972 -5.953) 6.110 ======================= Grid point 92 (43/60) ======================= q-point: ( 0.41 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( 0.000 14.122 -0.891) 14.150 1.372 ( 0.000 7.146 10.681) 12.851 1.673 ( 0.000 2.499 3.078) 3.964 1.741 ( -0.000 0.741 13.524) 13.544 1.920 ( 0.000 0.906 5.555) 5.629 1.998 ( -0.000 -0.379 9.258) 9.265 2.196 ( -0.000 -1.762 8.758) 8.933 2.219 ( 0.000 3.277 7.975) 8.622 2.426 ( -0.000 -1.322 0.257) 1.346 2.457 ( -0.000 -1.218 -3.175) 3.401 2.501 ( 0.000 9.401 2.110) 9.635 2.760 ( -0.000 -5.810 3.795) 6.939 3.070 ( -0.000 -2.228 0.286) 2.246 3.074 ( -0.000 -2.196 -0.416) 2.235 3.122 ( -0.000 -4.908 -2.284) 5.413 3.274 ( 0.000 2.524 -0.272) 2.539 3.433 ( -0.000 -0.859 -0.939) 1.272 3.468 ( -0.000 -3.109 -0.708) 3.188 3.520 ( -0.000 -1.031 -3.526) 3.674 3.746 ( -0.000 -1.817 1.241) 2.200 4.684 ( -0.000 -0.418 -1.536) 1.592 5.278 ( -0.000 0.456 13.023) 13.031 5.303 ( 0.000 0.872 0.505) 1.008 5.612 ( 0.000 0.283 0.353) 0.452 5.695 ( -0.000 -1.569 0.331) 1.603 7.002 ( -0.000 0.585 8.811) 8.830 7.018 ( -0.000 0.571 8.491) 8.510 8.229 ( -0.000 -1.523 7.388) 7.544 15.618 ( 0.000 3.774 0.219) 3.781 15.898 ( 0.000 0.435 0.230) 0.492 16.323 ( -0.000 -1.877 -0.171) 1.884 16.918 ( -0.000 -0.637 -1.253) 1.405 17.007 ( -0.000 -2.370 0.077) 2.371 18.289 ( 0.000 4.038 -1.311) 4.245 18.435 ( 0.000 0.075 -0.426) 0.433 18.896 ( 0.000 3.233 -7.445) 8.116 ======================= Grid point 93 (44/60) ======================= q-point: ( 0.41 -0.19 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( -2.520 2.520 -1.126) 3.737 1.399 ( 3.239 -3.239 -1.771) 4.911 1.663 ( -4.961 4.961 13.223) 14.969 1.875 ( -2.819 2.819 14.604) 15.138 1.890 ( -9.310 9.310 8.509) 15.677 1.953 ( 0.518 -0.518 2.889) 2.981 2.152 ( 0.859 -0.859 5.915) 6.038 2.192 ( 3.424 -3.424 8.166) 9.493 2.432 ( -0.056 0.056 -0.863) 0.866 2.482 ( 4.468 -4.468 5.133) 8.141 2.661 ( 0.904 -0.904 -4.442) 4.622 2.774 ( -2.463 2.463 4.369) 5.588 2.922 ( -3.173 3.173 1.773) 4.825 3.028 ( 9.331 -9.331 -0.240) 13.199 3.088 ( 0.271 -0.271 1.418) 1.469 3.309 ( -2.683 2.683 -0.699) 3.859 3.422 ( 0.391 -0.391 -1.643) 1.733 3.427 ( 1.388 -1.388 -1.059) 2.230 3.520 ( -0.602 0.602 -5.269) 5.337 3.723 ( 0.936 -0.936 1.616) 2.088 4.659 ( 0.864 -0.864 -1.662) 2.063 5.292 ( -0.423 0.423 14.607) 14.620 5.311 ( -0.184 0.184 -0.502) 0.565 5.628 ( -0.870 0.870 0.809) 1.473 5.662 ( 0.481 -0.481 0.248) 0.724 7.013 ( -0.801 0.801 8.208) 8.286 7.020 ( -0.543 0.543 8.681) 8.715 8.213 ( 0.419 -0.419 7.135) 7.160 15.723 ( -4.381 4.381 0.503) 6.216 15.814 ( -2.464 2.464 -0.615) 3.539 16.345 ( 6.676 -6.676 -0.201) 9.444 16.913 ( -0.366 0.366 -0.623) 0.810 16.967 ( 2.889 -2.889 0.047) 4.086 18.386 ( -1.706 1.706 -1.003) 2.613 18.395 ( -0.734 0.734 -2.023) 2.274 18.922 ( -1.921 1.921 -6.485) 7.031 ======================= Grid point 98 (45/60) ======================= q-point: ( 0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( 0.000 13.001 -0.000) 13.001 0.698 ( 0.000 19.867 -0.000) 19.867 1.325 ( 0.000 25.150 -0.000) 25.150 1.454 ( 0.000 0.794 -0.000) 0.794 1.512 ( 0.000 3.126 -0.000) 3.126 1.823 ( 0.000 0.014 -0.000) 0.014 1.988 ( 0.000 3.449 -0.000) 3.449 2.053 ( -0.000 -1.724 0.000) 1.724 2.458 ( 0.000 1.096 -0.000) 1.096 2.532 ( -0.000 -13.468 0.000) 13.468 2.541 ( -0.000 -0.110 0.000) 0.110 2.905 ( -0.000 -5.144 0.000) 5.144 3.053 ( 0.000 5.409 -0.000) 5.409 3.221 ( 0.000 2.777 -0.000) 2.777 3.317 ( -0.000 -4.401 0.000) 4.401 3.328 ( -0.000 -13.534 0.000) 13.534 3.368 ( 0.000 1.487 -0.000) 1.487 3.413 ( 0.000 0.509 -0.000) 0.509 3.540 ( 0.000 3.548 -0.000) 3.548 3.770 ( -0.000 -2.165 0.000) 2.165 4.692 ( 0.000 2.783 -0.000) 2.783 4.990 ( -0.000 -0.951 0.000) 0.951 5.280 ( 0.000 1.773 -0.000) 1.773 5.630 ( -0.000 -2.340 0.000) 2.340 5.732 ( -0.000 -2.017 0.000) 2.017 6.776 ( 0.000 0.222 -0.000) 0.222 6.806 ( 0.000 0.768 -0.000) 0.768 8.052 ( 0.000 0.312 -0.000) 0.312 15.595 ( -0.000 -2.337 0.000) 2.337 15.856 ( 0.000 2.158 -0.000) 2.158 16.324 ( 0.000 2.108 -0.000) 2.108 16.997 ( 0.000 3.246 -0.000) 3.246 17.003 ( -0.000 -2.367 0.000) 2.367 18.246 ( 0.000 1.545 -0.000) 1.545 18.414 ( 0.000 1.791 -0.000) 1.791 19.077 ( -0.000 -0.608 0.000) 0.608 ======================= Grid point 99 (46/60) ======================= q-point: ( 0.20 -0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( -0.778 11.844 -0.000) 11.870 1.146 ( -1.327 20.569 -0.000) 20.612 1.290 ( -8.824 0.247 0.000) 8.828 1.596 ( -9.033 3.230 0.000) 9.593 1.706 ( -2.266 0.065 0.000) 2.267 1.794 ( 11.992 4.666 -0.000) 12.868 2.052 ( 8.261 -3.664 -0.000) 9.037 2.185 ( -3.281 -14.505 0.000) 14.871 2.311 ( 4.590 6.969 -0.000) 8.345 2.410 ( -2.292 2.590 -0.000) 3.458 2.668 ( 7.085 1.455 -0.000) 7.233 2.822 ( 1.293 -2.332 0.000) 2.667 3.002 ( -6.036 -5.205 0.000) 7.970 3.094 ( -4.170 -2.936 0.000) 5.100 3.231 ( 5.789 -5.850 0.000) 8.230 3.267 ( -1.591 1.640 -0.000) 2.285 3.393 ( -0.771 1.574 -0.000) 1.753 3.428 ( 0.119 0.406 -0.000) 0.423 3.601 ( 0.003 1.634 -0.000) 1.634 3.725 ( 0.386 -1.890 0.000) 1.929 4.692 ( -2.524 1.519 0.000) 2.946 4.971 ( 0.967 -1.552 0.000) 1.829 5.311 ( 0.127 0.759 -0.000) 0.770 5.595 ( -1.049 0.061 0.000) 1.051 5.681 ( -0.284 -1.333 0.000) 1.362 6.788 ( -0.511 1.209 -0.000) 1.313 6.813 ( -0.749 0.644 0.000) 0.987 8.059 ( 0.341 -0.133 -0.000) 0.366 15.602 ( -1.497 3.440 -0.000) 3.752 15.799 ( -5.316 1.124 0.000) 5.433 16.449 ( 7.698 -2.317 -0.000) 8.039 16.970 ( 2.023 -2.066 0.000) 2.891 17.031 ( 2.032 -2.353 0.000) 3.109 18.317 ( -0.715 4.640 -0.000) 4.695 18.433 ( -0.969 0.384 0.000) 1.042 19.030 ( -3.325 1.109 0.000) 3.505 ======================= Grid point 109 (47/60) ======================= q-point: (-0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 0.000 0.000 -10.485) 10.485 0.888 ( 0.000 0.000 -10.485) 10.485 2.090 ( 0.000 0.000 -7.087) 7.087 2.105 ( 0.000 0.000 -6.381) 6.381 2.191 ( -0.000 -0.000 1.815) 1.815 2.191 ( -0.000 -0.000 1.815) 1.815 2.319 ( -0.000 -0.000 2.966) 2.966 2.518 ( 0.000 0.000 -2.697) 2.697 2.518 ( 0.000 0.000 -2.697) 2.697 2.518 ( 0.000 0.000 -14.489) 14.489 2.634 ( -0.000 -0.000 0.612) 0.612 2.741 ( -0.000 -0.000 1.228) 1.228 2.954 ( -0.000 -0.000 9.381) 9.381 2.975 ( 0.000 0.000 -5.169) 5.169 2.975 ( 0.000 0.000 -5.169) 5.169 3.360 ( -0.000 -0.000 3.667) 3.667 3.360 ( -0.000 -0.000 3.667) 3.667 3.383 ( -0.000 -0.000 0.362) 0.362 3.740 ( -0.000 -0.000 10.496) 10.496 3.807 ( -0.000 -0.000 1.135) 1.135 4.521 ( 0.000 0.000 -1.624) 1.624 5.266 ( 0.000 0.000 -0.911) 0.911 5.693 ( -0.000 -0.000 0.677) 0.677 5.693 ( -0.000 -0.000 0.677) 0.677 5.738 ( 0.000 0.000 -5.276) 5.276 7.275 ( 0.000 0.000 -3.448) 3.448 7.275 ( 0.000 0.000 -3.448) 3.448 8.573 ( -0.000 -0.000 3.245) 3.245 15.832 ( 0.000 0.000 -0.789) 0.789 15.832 ( 0.000 0.000 -0.789) 0.789 16.157 ( -0.000 -0.000 0.237) 0.237 16.878 ( 0.000 0.000 -0.540) 0.540 17.002 ( -0.000 -0.000 1.414) 1.414 18.290 ( 0.000 0.000 -1.566) 1.566 18.290 ( 0.000 0.000 -1.566) 1.566 18.568 ( 0.000 0.000 -5.642) 5.642 ======================= Grid point 114 (48/60) ======================= q-point: ( 0.57 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 0.000 2.251 -6.075) 6.479 1.337 ( -0.000 -9.043 -5.064) 10.365 1.912 ( 0.000 13.062 2.212) 13.248 2.034 ( 0.000 3.638 7.365) 8.215 2.133 ( 0.000 7.292 9.493) 11.970 2.171 ( 0.000 2.470 5.256) 5.807 2.260 ( -0.000 -3.706 4.256) 5.644 2.334 ( -0.000 -1.484 -1.590) 2.175 2.417 ( -0.000 -1.498 5.027) 5.245 2.427 ( -0.000 0.053 5.915) 5.915 2.648 ( -0.000 -5.638 1.733) 5.898 2.880 ( -0.000 -12.311 -0.032) 12.311 2.900 ( 0.000 8.408 6.679) 10.738 3.076 ( -0.000 -0.048 1.759) 1.760 3.107 ( -0.000 -1.069 2.546) 2.762 3.314 ( 0.000 1.871 -2.294) 2.960 3.354 ( -0.000 -2.220 -4.133) 4.692 3.382 ( -0.000 -0.412 -1.330) 1.392 3.435 ( 0.000 0.939 -2.489) 2.660 3.749 ( -0.000 -0.788 1.935) 2.089 4.614 ( -0.000 -2.448 -1.621) 2.936 5.300 ( 0.000 0.119 -0.721) 0.730 5.567 ( 0.000 1.360 12.104) 12.180 5.645 ( 0.000 1.414 0.694) 1.575 5.677 ( -0.000 -1.129 0.880) 1.431 7.177 ( 0.000 0.726 7.299) 7.335 7.184 ( -0.000 0.247 7.247) 7.252 8.352 ( -0.000 -0.231 7.297) 7.301 15.747 ( 0.000 7.517 -0.300) 7.523 15.881 ( -0.000 -1.330 -0.584) 1.453 16.238 ( -0.000 -5.635 0.032) 5.635 16.926 ( 0.000 1.687 0.563) 1.779 16.933 ( -0.000 -3.538 -0.088) 3.539 18.337 ( 0.000 3.145 -2.228) 3.854 18.396 ( -0.000 -1.804 -1.584) 2.401 18.809 ( 0.000 1.698 -7.327) 7.522 ======================= Grid point 119 (49/60) ======================= q-point: ( 0.36 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 0.000 10.945 19.775) 22.602 1.126 ( 0.000 17.756 -0.288) 17.759 1.568 ( 0.000 1.395 7.704) 7.830 1.597 ( 0.000 3.585 2.782) 4.538 1.770 ( 0.000 1.185 9.322) 9.397 1.837 ( -0.000 -0.207 5.259) 5.263 2.081 ( 0.000 2.209 1.631) 2.746 2.129 ( 0.000 4.642 2.346) 5.201 2.331 ( -0.000 -8.268 7.753) 11.334 2.504 ( -0.000 -1.390 -1.729) 2.219 2.510 ( 0.000 4.325 -0.576) 4.363 2.758 ( -0.000 -1.008 -3.403) 3.549 3.082 ( -0.000 -3.184 -0.356) 3.204 3.085 ( -0.000 -6.335 -1.165) 6.442 3.168 ( -0.000 -6.100 -2.189) 6.481 3.279 ( 0.000 3.044 -0.316) 3.060 3.435 ( 0.000 0.082 0.524) 0.531 3.439 ( -0.000 -1.101 2.751) 2.963 3.580 ( 0.000 1.516 -2.157) 2.637 3.727 ( -0.000 -2.237 0.677) 2.338 4.711 ( 0.000 -0.078 -1.196) 1.199 5.051 ( -0.000 -0.792 9.065) 9.100 5.307 ( 0.000 0.980 -0.220) 1.004 5.607 ( 0.000 0.100 0.204) 0.227 5.690 ( -0.000 -1.882 0.175) 1.890 6.854 ( 0.000 1.059 5.993) 6.086 6.878 ( 0.000 0.708 5.532) 5.578 8.105 ( -0.000 -0.687 5.015) 5.062 15.615 ( 0.000 4.003 0.153) 4.006 15.894 ( 0.000 0.906 0.169) 0.922 16.326 ( -0.000 -1.880 -0.122) 1.884 16.941 ( -0.000 -1.625 -1.076) 1.949 17.006 ( -0.000 -2.332 0.054) 2.333 18.310 ( 0.000 4.639 -0.811) 4.710 18.445 ( 0.000 1.051 -0.500) 1.164 19.020 ( 0.000 1.308 -5.033) 5.200 ======================= Grid point 120 (50/60) ======================= q-point: ( 0.36 -0.24 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( -6.445 6.445 16.650) 18.981 1.359 ( -4.644 4.644 0.502) 6.587 1.528 ( 4.089 -4.089 -0.407) 5.797 1.585 ( -3.927 3.927 12.508) 13.686 1.822 ( -11.057 11.057 0.928) 15.665 1.915 ( 2.309 -2.309 2.338) 4.016 1.990 ( 5.982 -5.982 10.630) 13.585 2.037 ( 0.299 -0.299 4.921) 4.939 2.397 ( 3.053 -3.053 3.157) 5.349 2.457 ( -1.887 1.887 -1.203) 2.927 2.733 ( -0.335 0.335 0.458) 0.659 2.745 ( 1.210 -1.210 -3.515) 3.909 2.910 ( -2.902 2.902 -0.313) 4.116 3.036 ( 9.983 -9.983 -0.389) 14.124 3.077 ( 0.575 -0.575 0.001) 0.814 3.319 ( -2.634 2.634 -0.451) 3.752 3.431 ( -0.238 0.238 0.462) 0.572 3.438 ( -0.017 0.017 -0.121) 0.124 3.598 ( -0.608 0.608 -2.758) 2.889 3.698 ( 1.166 -1.166 0.893) 1.875 4.691 ( 0.304 -0.304 -1.598) 1.655 5.044 ( 0.439 -0.439 10.248) 10.267 5.319 ( -0.298 0.298 -0.296) 0.515 5.616 ( -0.955 0.955 0.442) 1.421 5.658 ( 0.703 -0.703 0.145) 1.004 6.875 ( -0.873 0.873 5.820) 5.950 6.878 ( -0.698 0.698 5.290) 5.381 8.098 ( 0.363 -0.363 4.506) 4.535 15.715 ( -4.895 4.895 0.317) 6.930 15.823 ( -2.565 2.565 -0.339) 3.643 16.348 ( 6.751 -6.751 -0.103) 9.548 16.927 ( 0.688 -0.688 -0.643) 1.166 16.966 ( 2.847 -2.847 0.047) 4.027 18.403 ( -2.468 2.468 -0.748) 3.570 18.427 ( -0.875 0.875 -1.220) 1.738 19.024 ( -1.709 1.709 -3.900) 4.588 ======================= Grid point 136 (51/60) ======================= q-point: (-0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 0.000 0.000 -8.744) 8.744 1.072 ( 0.000 0.000 -8.744) 8.744 2.152 ( -0.000 -0.000 2.229) 2.229 2.152 ( -0.000 -0.000 2.229) 2.229 2.217 ( 0.000 0.000 -4.454) 4.454 2.221 ( 0.000 0.000 -6.466) 6.466 2.265 ( -0.000 -0.000 2.611) 2.611 2.436 ( -0.000 -0.000 8.459) 8.459 2.493 ( -0.000 -0.000 4.356) 4.356 2.493 ( -0.000 -0.000 4.356) 4.356 2.716 ( -0.000 -0.000 1.324) 1.324 2.747 ( -0.000 -0.000 11.344) 11.344 2.900 ( 0.000 0.000 -13.026) 13.026 3.081 ( 0.000 0.000 -3.657) 3.657 3.081 ( 0.000 0.000 -3.657) 3.657 3.299 ( -0.000 -0.000 1.357) 1.357 3.299 ( -0.000 -0.000 1.357) 1.357 3.378 ( -0.000 -0.000 0.135) 0.135 3.538 ( -0.000 -0.000 9.561) 9.561 3.779 ( -0.000 -0.000 1.809) 1.809 4.552 ( 0.000 0.000 -1.589) 1.589 5.284 ( 0.000 0.000 -0.938) 0.938 5.679 ( -0.000 -0.000 0.809) 0.809 5.679 ( -0.000 -0.000 0.809) 0.809 5.749 ( -0.000 -0.000 4.302) 4.302 7.284 ( -0.000 -0.000 2.549) 2.549 7.284 ( -0.000 -0.000 2.549) 2.549 8.484 ( -0.000 -0.000 6.005) 6.005 15.848 ( 0.000 0.000 -0.838) 0.838 15.848 ( 0.000 0.000 -0.838) 0.838 16.151 ( -0.000 -0.000 0.392) 0.392 16.887 ( 0.000 0.000 -0.365) 0.365 16.974 ( -0.000 -0.000 1.465) 1.465 18.327 ( 0.000 0.000 -2.235) 2.235 18.327 ( 0.000 0.000 -2.235) 2.235 18.689 ( 0.000 0.000 -6.947) 6.947 ======================= Grid point 143 (52/60) ======================= q-point: ( 0.51 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 0.000 3.493 -4.231) 5.486 1.404 ( -0.000 -4.379 -1.281) 4.562 1.760 ( 0.000 4.653 17.865) 18.461 1.837 ( 0.000 9.661 7.019) 11.941 1.980 ( 0.000 4.264 9.397) 10.319 2.040 ( 0.000 5.897 7.164) 9.279 2.103 ( -0.000 -6.683 8.545) 10.848 2.262 ( 0.000 0.953 4.190) 4.297 2.342 ( -0.000 -4.019 5.226) 6.592 2.435 ( -0.000 -0.785 -2.860) 2.965 2.666 ( -0.000 -2.674 -3.300) 4.247 2.767 ( 0.000 10.484 5.707) 11.936 2.884 ( -0.000 -13.208 -0.283) 13.211 3.040 ( -0.000 -0.753 3.031) 3.123 3.053 ( -0.000 -1.933 0.426) 1.980 3.340 ( 0.000 2.881 -0.694) 2.963 3.414 ( -0.000 -1.366 -2.026) 2.443 3.417 ( -0.000 -0.723 -1.733) 1.878 3.527 ( 0.000 0.560 -5.170) 5.200 3.713 ( -0.000 -1.177 1.765) 2.122 4.647 ( -0.000 -2.319 -1.860) 2.973 5.297 ( -0.000 1.009 13.922) 13.958 5.314 ( 0.000 0.241 0.389) 0.458 5.633 ( 0.000 1.247 0.565) 1.369 5.663 ( -0.000 -1.239 0.589) 1.372 7.020 ( 0.000 0.947 8.432) 8.485 7.028 ( -0.000 0.361 8.338) 8.346 8.209 ( -0.000 -0.520 7.186) 7.205 15.751 ( 0.000 8.025 -0.193) 8.027 15.891 ( -0.000 -0.816 -0.449) 0.931 16.238 ( -0.000 -5.973 -0.014) 5.973 16.920 ( 0.000 0.600 0.082) 0.606 16.934 ( -0.000 -3.437 0.006) 3.437 18.378 ( 0.000 3.667 -2.013) 4.183 18.429 ( -0.000 -0.565 -1.719) 1.810 18.944 ( 0.000 1.445 -6.434) 6.594 ======================= Grid point 148 (53/60) ======================= q-point: ( 0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( 0.000 14.177 -0.000) 14.177 1.128 ( 0.000 19.164 -0.000) 19.164 1.472 ( 0.000 0.864 -0.000) 0.864 1.579 ( 0.000 2.892 -0.000) 2.892 1.660 ( 0.000 3.762 -0.000) 3.762 1.794 ( 0.000 0.294 -0.000) 0.294 2.092 ( 0.000 6.327 -0.000) 6.327 2.108 ( 0.000 4.720 -0.000) 4.720 2.222 ( -0.000 -15.316 0.000) 15.316 2.517 ( 0.000 6.150 -0.000) 6.150 2.521 ( -0.000 -1.447 0.000) 1.447 2.807 ( -0.000 -3.131 0.000) 3.131 3.085 ( -0.000 -3.443 0.000) 3.443 3.098 ( -0.000 -7.897 0.000) 7.897 3.192 ( -0.000 -6.927 0.000) 6.927 3.283 ( 0.000 3.271 -0.000) 3.271 3.403 ( 0.000 1.708 -0.000) 1.708 3.426 ( 0.000 0.712 -0.000) 0.712 3.600 ( 0.000 2.087 -0.000) 2.087 3.720 ( -0.000 -2.383 0.000) 2.383 4.724 ( 0.000 0.299 -0.000) 0.299 4.960 ( -0.000 -1.795 0.000) 1.795 5.310 ( 0.000 1.026 -0.000) 1.026 5.605 ( 0.000 0.037 -0.000) 0.037 5.688 ( -0.000 -2.005 0.000) 2.005 6.793 ( 0.000 1.367 -0.000) 1.367 6.823 ( 0.000 0.759 -0.000) 0.759 8.054 ( -0.000 -0.109 0.000) 0.109 15.613 ( 0.000 4.088 -0.000) 4.088 15.893 ( 0.000 1.075 -0.000) 1.075 16.327 ( -0.000 -1.880 0.000) 1.880 16.953 ( -0.000 -2.058 0.000) 2.058 17.005 ( -0.000 -2.322 0.000) 2.322 18.318 ( 0.000 4.853 -0.000) 4.853 18.450 ( 0.000 1.374 -0.000) 1.374 19.071 ( 0.000 0.139 -0.000) 0.139 ======================= Grid point 149 (54/60) ======================= q-point: ( 0.30 -0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( -8.559 8.559 -0.000) 12.104 1.336 ( -5.047 5.047 -0.000) 7.137 1.471 ( -4.735 4.735 -0.000) 6.697 1.540 ( 4.424 -4.424 0.000) 6.257 1.825 ( -13.039 13.039 -0.000) 18.440 1.863 ( 8.661 -8.661 0.000) 12.248 1.879 ( 3.572 -3.572 0.000) 5.052 1.993 ( -0.470 0.470 -0.000) 0.665 2.367 ( 2.273 -2.273 0.000) 3.215 2.469 ( -2.115 2.115 -0.000) 2.992 2.733 ( 0.668 -0.668 0.000) 0.944 2.779 ( 1.014 -1.014 0.000) 1.435 2.918 ( -2.142 2.142 -0.000) 3.029 3.040 ( 10.096 -10.096 0.000) 14.278 3.078 ( 0.723 -0.723 0.000) 1.023 3.324 ( -2.531 2.531 -0.000) 3.579 3.423 ( -1.100 1.100 -0.000) 1.555 3.437 ( -0.358 0.358 -0.000) 0.507 3.624 ( -0.628 0.628 -0.000) 0.888 3.690 ( 1.267 -1.267 0.000) 1.792 4.711 ( -0.389 0.389 -0.000) 0.550 4.938 ( 1.350 -1.350 0.000) 1.909 5.322 ( -0.337 0.337 -0.000) 0.476 5.612 ( -0.986 0.986 -0.000) 1.394 5.657 ( 0.778 -0.778 0.000) 1.100 6.816 ( -1.047 1.047 -0.000) 1.480 6.826 ( -0.639 0.639 -0.000) 0.904 8.053 ( 0.298 -0.298 0.000) 0.421 15.712 ( -5.084 5.084 -0.000) 7.190 15.826 ( -2.612 2.612 -0.000) 3.694 16.349 ( 6.763 -6.763 0.000) 9.564 16.933 ( 1.132 -1.132 0.000) 1.601 16.966 ( 2.834 -2.834 0.000) 4.009 18.411 ( -2.718 2.718 -0.000) 3.844 18.439 ( -0.923 0.923 -0.000) 1.305 19.062 ( -1.593 1.593 -0.000) 2.252 ======================= Grid point 165 (55/60) ======================= q-point: (-0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 0.000 0.000 -6.686) 6.686 1.220 ( 0.000 0.000 -6.686) 6.686 2.093 ( -0.000 -0.000 4.814) 4.814 2.093 ( -0.000 -0.000 4.814) 4.814 2.199 ( -0.000 -0.000 8.883) 8.883 2.221 ( -0.000 -0.000 1.929) 1.929 2.262 ( -0.000 -0.000 9.801) 9.801 2.334 ( 0.000 0.000 -5.213) 5.213 2.379 ( -0.000 -0.000 6.670) 6.670 2.379 ( -0.000 -0.000 6.670) 6.670 2.595 ( -0.000 -0.000 2.051) 2.051 2.692 ( -0.000 -0.000 1.210) 1.210 3.005 ( -0.000 -0.000 2.822) 2.822 3.076 ( -0.000 -0.000 2.649) 2.649 3.076 ( -0.000 -0.000 2.649) 2.649 3.336 ( 0.000 0.000 -3.877) 3.877 3.336 ( 0.000 0.000 -3.877) 3.877 3.377 ( 0.000 0.000 -0.026) 0.026 3.449 ( 0.000 0.000 -1.590) 1.590 3.740 ( -0.000 -0.000 2.170) 2.170 4.583 ( 0.000 0.000 -1.643) 1.643 5.301 ( 0.000 0.000 -0.884) 0.884 5.584 ( -0.000 -0.000 12.352) 12.352 5.663 ( -0.000 -0.000 0.806) 0.806 5.663 ( -0.000 -0.000 0.806) 0.806 7.187 ( -0.000 -0.000 7.175) 7.175 7.187 ( -0.000 -0.000 7.175) 7.175 8.350 ( -0.000 -0.000 7.684) 7.684 15.864 ( 0.000 0.000 -0.852) 0.852 15.864 ( 0.000 0.000 -0.852) 0.852 16.143 ( -0.000 -0.000 0.490) 0.490 16.892 ( 0.000 0.000 -0.176) 0.176 16.948 ( -0.000 -0.000 1.206) 1.206 18.373 ( 0.000 0.000 -2.551) 2.551 18.373 ( 0.000 0.000 -2.551) 2.551 18.827 ( 0.000 0.000 -7.307) 7.307 ======================= Grid point 174 (56/60) ======================= q-point: ( 0.46 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( 0.000 11.534 13.567) 17.807 1.366 ( 0.000 4.373 -2.859) 5.225 1.549 ( -0.000 -6.054 1.686) 6.284 1.633 ( 0.000 3.036 11.850) 12.233 1.757 ( -0.000 -0.794 11.633) 11.660 1.959 ( 0.000 12.765 1.819) 12.894 1.968 ( -0.000 -10.564 5.945) 12.122 2.213 ( 0.000 2.964 1.365) 3.263 2.247 ( 0.000 0.850 3.667) 3.764 2.478 ( -0.000 -0.831 -1.590) 1.795 2.700 ( 0.000 8.303 1.498) 8.437 2.737 ( -0.000 -1.213 -3.246) 3.465 2.889 ( -0.000 -13.704 -0.244) 13.706 3.005 ( -0.000 -0.760 0.816) 1.115 3.056 ( -0.000 -3.573 -0.503) 3.608 3.349 ( 0.000 2.717 -0.322) 2.736 3.434 ( 0.000 0.284 -0.301) 0.414 3.438 ( 0.000 0.146 -0.502) 0.522 3.604 ( 0.000 0.724 -2.753) 2.847 3.685 ( -0.000 -1.520 1.015) 1.827 4.685 ( -0.000 -1.790 -2.125) 2.779 5.040 ( -0.000 -0.257 10.970) 10.973 5.322 ( 0.000 0.488 -0.342) 0.596 5.625 ( 0.000 1.145 0.313) 1.187 5.654 ( -0.000 -1.329 0.320) 1.367 6.881 ( 0.000 1.226 5.555) 5.689 6.891 ( 0.000 0.437 5.447) 5.464 8.094 ( -0.000 -0.392 4.468) 4.485 15.754 ( 0.000 8.425 -0.095) 8.426 15.898 ( -0.000 -0.364 -0.250) 0.442 16.238 ( -0.000 -6.237 -0.030) 6.237 16.921 ( -0.000 -0.358 -0.140) 0.384 16.933 ( -0.000 -3.390 0.028) 3.390 18.410 ( 0.000 4.032 -1.203) 4.208 18.457 ( 0.000 0.097 -1.109) 1.113 19.044 ( 0.000 0.959 -3.834) 3.953 ======================= Grid point 195 (57/60) ======================= q-point: ( 0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 0.000 0.000 -4.567) 4.567 1.328 ( 0.000 0.000 -4.567) 4.567 1.911 ( -0.000 -0.000 18.562) 18.562 1.926 ( -0.000 -0.000 12.755) 12.755 1.926 ( -0.000 -0.000 12.755) 12.755 2.057 ( -0.000 -0.000 11.481) 11.481 2.192 ( -0.000 -0.000 1.161) 1.161 2.286 ( -0.000 -0.000 2.474) 2.474 2.286 ( -0.000 -0.000 2.474) 2.474 2.418 ( 0.000 0.000 -3.551) 3.551 2.639 ( 0.000 0.000 -4.402) 4.402 2.672 ( -0.000 -0.000 0.864) 0.864 2.885 ( -0.000 -0.000 6.958) 6.958 3.032 ( -0.000 -0.000 1.578) 1.578 3.032 ( -0.000 -0.000 1.578) 1.578 3.378 ( 0.000 0.000 -0.090) 0.090 3.403 ( 0.000 0.000 -2.763) 2.763 3.403 ( 0.000 0.000 -2.763) 2.763 3.533 ( 0.000 0.000 -5.132) 5.132 3.699 ( -0.000 -0.000 1.989) 1.989 4.617 ( 0.000 0.000 -1.994) 1.994 5.309 ( -0.000 -0.000 15.371) 15.371 5.317 ( 0.000 0.000 -0.717) 0.717 5.649 ( -0.000 -0.000 0.642) 0.642 5.649 ( -0.000 -0.000 0.642) 0.642 7.032 ( -0.000 -0.000 8.283) 8.283 7.032 ( -0.000 -0.000 8.283) 8.283 8.204 ( -0.000 -0.000 7.221) 7.221 15.879 ( 0.000 0.000 -0.755) 0.755 15.879 ( 0.000 0.000 -0.755) 0.755 16.133 ( -0.000 -0.000 0.460) 0.460 16.894 ( 0.000 0.000 -0.043) 0.043 16.929 ( -0.000 -0.000 0.749) 0.749 18.421 ( 0.000 0.000 -2.274) 2.274 18.421 ( 0.000 0.000 -2.274) 2.274 18.959 ( 0.000 0.000 -6.235) 6.235 ======================= Grid point 207 (58/60) ======================= q-point: ( 0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 0.000 15.109 -0.000) 15.109 1.410 ( 0.000 6.067 -0.000) 6.067 1.488 ( 0.000 0.569 -0.000) 0.569 1.564 ( -0.000 -8.196 0.000) 8.196 1.615 ( -0.000 -0.596 0.000) 0.596 1.903 ( -0.000 -13.587 0.000) 13.587 1.944 ( 0.000 14.113 -0.000) 14.113 2.201 ( 0.000 3.522 -0.000) 3.522 2.213 ( 0.000 4.494 -0.000) 4.494 2.494 ( -0.000 -0.871 0.000) 0.871 2.689 ( 0.000 6.726 -0.000) 6.726 2.770 ( -0.000 -1.082 0.000) 1.082 2.892 ( -0.000 -13.832 0.000) 13.832 2.999 ( -0.000 -0.907 0.000) 0.907 3.062 ( -0.000 -4.228 0.000) 4.228 3.353 ( 0.000 2.560 -0.000) 2.560 3.435 ( 0.000 1.208 -0.000) 1.208 3.441 ( 0.000 0.633 -0.000) 0.633 3.631 ( 0.000 0.830 -0.000) 0.830 3.675 ( -0.000 -1.676 0.000) 1.676 4.714 ( -0.000 -0.928 0.000) 0.928 4.922 ( -0.000 -1.486 0.000) 1.486 5.326 ( 0.000 0.541 -0.000) 0.541 5.622 ( 0.000 1.110 -0.000) 1.110 5.651 ( -0.000 -1.360 0.000) 1.360 6.825 ( 0.000 1.371 -0.000) 1.371 6.836 ( 0.000 0.464 -0.000) 0.464 8.049 ( -0.000 -0.278 0.000) 0.278 15.755 ( 0.000 8.578 -0.000) 8.578 15.900 ( -0.000 -0.182 0.000) 0.182 16.239 ( -0.000 -6.336 0.000) 6.336 16.923 ( -0.000 -0.752 0.000) 0.752 16.933 ( -0.000 -3.377 0.000) 3.377 18.422 ( 0.000 4.165 -0.000) 4.165 18.468 ( 0.000 0.299 -0.000) 0.299 19.082 ( 0.000 0.704 -0.000) 0.704 ======================= Grid point 228 (59/60) ======================= q-point: ( 0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 0.000 0.000 -3.138) 3.138 1.399 ( 0.000 0.000 -3.138) 3.138 1.566 ( -0.000 -0.000 15.567) 15.567 1.660 ( -0.000 -0.000 13.058) 13.058 1.660 ( -0.000 -0.000 13.058) 13.058 1.850 ( -0.000 -0.000 9.033) 9.033 2.176 ( -0.000 -0.000 0.508) 0.508 2.266 ( -0.000 -0.000 0.164) 0.164 2.266 ( -0.000 -0.000 0.164) 0.164 2.468 ( 0.000 0.000 -1.733) 1.733 2.660 ( -0.000 -0.000 0.396) 0.396 2.718 ( 0.000 0.000 -3.361) 3.361 2.783 ( -0.000 -0.000 3.480) 3.480 3.016 ( -0.000 -0.000 0.227) 0.227 3.016 ( -0.000 -0.000 0.227) 0.227 3.380 ( 0.000 0.000 -0.070) 0.070 3.439 ( 0.000 0.000 -1.103) 1.103 3.439 ( 0.000 0.000 -1.103) 1.103 3.612 ( 0.000 0.000 -2.824) 2.824 3.668 ( -0.000 -0.000 1.200) 1.200 4.662 ( 0.000 0.000 -2.690) 2.690 5.037 ( -0.000 -0.000 11.894) 11.894 5.328 ( 0.000 0.000 -0.411) 0.411 5.639 ( -0.000 -0.000 0.352) 0.352 5.639 ( -0.000 -0.000 0.352) 0.352 6.895 ( -0.000 -0.000 5.417) 5.417 6.895 ( -0.000 -0.000 5.417) 5.417 8.089 ( -0.000 -0.000 4.386) 4.386 15.891 ( 0.000 0.000 -0.462) 0.462 15.891 ( 0.000 0.000 -0.462) 0.462 16.126 ( -0.000 -0.000 0.280) 0.280 16.894 ( -0.000 -0.000 0.008) 0.008 16.919 ( -0.000 -0.000 0.314) 0.314 18.456 ( 0.000 0.000 -1.351) 1.351 18.456 ( 0.000 0.000 -1.351) 1.351 19.056 ( 0.000 0.000 -3.629) 3.629 ======================= Grid point 261 (60/60) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( 0.000 0.000 -0.000) 0.000 1.458 ( 0.000 0.000 0.000) 0.000 1.458 ( 0.000 0.000 -0.000) 0.000 1.494 ( 0.000 -0.000 0.000) 0.000 1.494 ( 0.000 0.000 -0.000) 0.000 1.756 ( 0.000 0.000 -0.000) 0.000 2.172 ( 0.000 0.000 -0.000) 0.000 2.266 ( -0.000 -0.000 0.000) 0.000 2.266 ( 0.000 0.000 -0.000) 0.000 2.485 ( 0.000 0.000 -0.000) 0.000 2.656 ( 0.000 0.000 -0.000) 0.000 2.751 ( 0.000 0.000 -0.000) 0.000 2.753 ( 0.000 0.000 -0.000) 0.000 3.015 ( 0.000 0.000 0.000) 0.000 3.015 ( 0.000 0.000 -0.000) 0.000 3.381 ( 0.000 0.000 -0.000) 0.000 3.449 ( 0.000 0.000 0.000) 0.000 3.449 ( 0.000 0.000 -0.000) 0.000 3.639 ( 0.000 0.000 -0.000) 0.000 3.656 ( 0.000 0.000 -0.000) 0.000 4.701 ( 0.000 0.000 -0.000) 0.000 4.905 ( 0.000 0.000 -0.000) 0.000 5.332 ( 0.000 0.000 -0.000) 0.000 5.636 ( 0.000 0.000 0.000) 0.000 5.636 ( 0.000 0.000 -0.000) 0.000 6.841 ( 0.000 0.000 0.000) 0.000 6.841 ( 0.000 0.000 -0.000) 0.000 8.046 ( 0.000 0.000 -0.000) 0.000 15.896 ( 0.000 -0.000 0.000) 0.000 15.896 ( -0.000 0.000 -0.000) 0.000 16.123 ( 0.000 0.000 -0.000) 0.000 16.894 ( 0.000 0.000 -0.000) 0.000 16.916 ( 0.000 0.000 -0.000) 0.000 18.469 ( 0.000 0.000 0.000) 0.000 18.469 ( 0.000 0.000 -0.000) 0.000 19.091 ( 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 3/16200 10.0 163.731 163.731 175.706 0.000 -0.000 0.000 3/16200 20.0 45.023 45.023 64.866 -0.000 -0.000 0.000 3/16200 30.0 20.271 20.271 33.644 -0.000 -0.000 0.000 3/16200 40.0 12.511 12.511 21.622 -0.000 -0.000 0.000 3/16200 50.0 8.978 8.978 15.568 -0.000 -0.000 0.000 3/16200 60.0 6.994 6.994 12.048 -0.000 -0.000 0.000 3/16200 70.0 5.732 5.732 9.794 -0.000 -0.000 0.000 3/16200 80.0 4.861 4.861 8.246 -0.000 -0.000 0.000 3/16200 90.0 4.224 4.224 7.123 -0.000 -0.000 0.000 3/16200 100.0 3.738 3.738 6.273 -0.000 -0.000 0.000 3/16200 110.0 3.355 3.355 5.608 -0.000 -0.000 0.000 3/16200 120.0 3.045 3.045 5.074 -0.000 -0.000 0.000 3/16200 130.0 2.789 2.789 4.635 -0.000 -0.000 0.000 3/16200 140.0 2.573 2.573 4.268 -0.000 -0.000 0.000 3/16200 150.0 2.390 2.390 3.956 -0.000 -0.000 0.000 3/16200 160.0 2.231 2.231 3.688 -0.000 -0.000 0.000 3/16200 170.0 2.093 2.093 3.455 -0.000 -0.000 0.000 3/16200 180.0 1.971 1.971 3.250 -0.000 -0.000 0.000 3/16200 190.0 1.863 1.863 3.068 -0.000 -0.000 0.000 3/16200 200.0 1.766 1.766 2.906 -0.000 -0.000 0.000 3/16200 210.0 1.679 1.679 2.761 -0.000 -0.000 0.000 3/16200 220.0 1.601 1.601 2.630 -0.000 -0.000 0.000 3/16200 230.0 1.529 1.529 2.511 -0.000 -0.000 0.000 3/16200 240.0 1.464 1.464 2.402 -0.000 -0.000 0.000 3/16200 250.0 1.404 1.404 2.303 0.000 -0.000 0.000 3/16200 260.0 1.349 1.349 2.211 0.000 -0.000 0.000 3/16200 270.0 1.298 1.298 2.127 0.000 -0.000 0.000 3/16200 280.0 1.251 1.251 2.049 0.000 -0.000 0.000 3/16200 290.0 1.207 1.207 1.977 0.000 -0.000 0.000 3/16200 300.0 1.167 1.167 1.909 0.000 -0.000 0.000 3/16200 310.0 1.129 1.129 1.846 0.000 -0.000 0.000 3/16200 320.0 1.093 1.093 1.787 0.000 -0.000 0.000 3/16200 330.0 1.059 1.059 1.732 0.000 -0.000 0.000 3/16200 340.0 1.028 1.028 1.680 0.000 -0.000 0.000 3/16200 350.0 0.998 0.998 1.632 0.000 -0.000 0.000 3/16200 360.0 0.970 0.970 1.586 0.000 -0.000 0.000 3/16200 370.0 0.944 0.944 1.542 0.000 -0.000 0.000 3/16200 380.0 0.919 0.919 1.501 0.000 -0.000 0.000 3/16200 390.0 0.895 0.895 1.462 0.000 -0.000 0.000 3/16200 400.0 0.873 0.873 1.425 0.000 -0.000 0.000 3/16200 410.0 0.851 0.851 1.390 0.000 -0.000 0.000 3/16200 420.0 0.831 0.831 1.356 0.000 -0.000 0.000 3/16200 430.0 0.812 0.812 1.325 0.000 -0.000 0.000 3/16200 440.0 0.793 0.793 1.294 0.000 -0.000 0.000 3/16200 450.0 0.775 0.775 1.265 0.000 -0.000 0.000 3/16200 460.0 0.758 0.758 1.237 0.000 -0.000 0.000 3/16200 470.0 0.742 0.742 1.211 0.000 -0.000 0.000 3/16200 480.0 0.727 0.727 1.185 0.000 -0.000 0.000 3/16200 490.0 0.712 0.712 1.161 0.000 -0.000 0.000 3/16200 500.0 0.698 0.698 1.138 0.000 -0.000 0.000 3/16200 510.0 0.684 0.684 1.115 0.000 -0.000 0.000 3/16200 520.0 0.671 0.671 1.094 0.000 -0.000 0.000 3/16200 530.0 0.658 0.658 1.073 0.000 -0.000 0.000 3/16200 540.0 0.646 0.646 1.053 0.000 -0.000 0.000 3/16200 550.0 0.634 0.634 1.034 0.000 -0.000 0.000 3/16200 560.0 0.623 0.623 1.015 0.000 -0.000 0.000 3/16200 570.0 0.612 0.612 0.997 0.000 -0.000 0.000 3/16200 580.0 0.601 0.601 0.980 0.000 -0.000 0.000 3/16200 590.0 0.591 0.591 0.963 0.000 -0.000 0.000 3/16200 600.0 0.581 0.581 0.947 0.000 -0.000 0.000 3/16200 610.0 0.572 0.572 0.931 0.000 -0.000 0.000 3/16200 620.0 0.562 0.562 0.916 0.000 -0.000 0.000 3/16200 630.0 0.554 0.554 0.902 0.000 -0.000 0.000 3/16200 640.0 0.545 0.545 0.888 0.000 -0.000 0.000 3/16200 650.0 0.536 0.536 0.874 0.000 -0.000 0.000 3/16200 660.0 0.528 0.528 0.861 0.000 -0.000 0.000 3/16200 670.0 0.520 0.520 0.848 0.000 -0.000 0.000 3/16200 680.0 0.513 0.513 0.835 0.000 -0.000 0.000 3/16200 690.0 0.505 0.505 0.823 0.000 -0.000 0.000 3/16200 700.0 0.498 0.498 0.811 0.000 -0.000 0.000 3/16200 710.0 0.491 0.491 0.800 0.000 -0.000 0.000 3/16200 720.0 0.484 0.484 0.789 0.000 -0.000 0.000 3/16200 730.0 0.478 0.478 0.778 0.000 -0.000 0.000 3/16200 740.0 0.471 0.471 0.767 0.000 -0.000 0.000 3/16200 750.0 0.465 0.465 0.757 0.000 -0.000 0.000 3/16200 760.0 0.459 0.459 0.747 0.000 -0.000 0.000 3/16200 770.0 0.453 0.453 0.737 0.000 -0.000 0.000 3/16200 780.0 0.447 0.447 0.728 0.000 -0.000 0.000 3/16200 790.0 0.441 0.441 0.719 0.000 -0.000 0.000 3/16200 800.0 0.436 0.436 0.710 0.000 -0.000 0.000 3/16200 810.0 0.430 0.430 0.701 0.000 -0.000 0.000 3/16200 820.0 0.425 0.425 0.692 0.000 -0.000 0.000 3/16200 830.0 0.420 0.420 0.684 0.000 -0.000 0.000 3/16200 840.0 0.415 0.415 0.676 0.000 -0.000 0.000 3/16200 850.0 0.410 0.410 0.668 0.000 -0.000 0.000 3/16200 860.0 0.405 0.405 0.660 0.000 -0.000 0.000 3/16200 870.0 0.401 0.401 0.652 0.000 -0.000 0.000 3/16200 880.0 0.396 0.396 0.645 0.000 -0.000 0.000 3/16200 890.0 0.392 0.392 0.638 0.000 -0.000 0.000 3/16200 900.0 0.387 0.387 0.631 0.000 -0.000 0.000 3/16200 910.0 0.383 0.383 0.624 0.000 -0.000 0.000 3/16200 920.0 0.379 0.379 0.617 0.000 -0.000 0.000 3/16200 930.0 0.375 0.375 0.610 0.000 -0.000 0.000 3/16200 940.0 0.371 0.371 0.604 0.000 -0.000 0.000 3/16200 950.0 0.367 0.367 0.597 0.000 -0.000 0.000 3/16200 960.0 0.363 0.363 0.591 0.000 -0.000 0.000 3/16200 970.0 0.359 0.359 0.585 0.000 -0.000 0.000 3/16200 980.0 0.356 0.356 0.579 0.000 -0.000 0.000 3/16200 990.0 0.352 0.352 0.573 0.000 -0.000 0.000 3/16200 1000.0 0.349 0.349 0.568 0.000 -0.000 0.000 3/16200 Thermal conductivity related properties were written into "kappa-m1590.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:23:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|