----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:51:34]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.112946075000000 5.112946075000000 5.112946075000000 b 5.112946075000000 -5.112946075000000 5.112946075000000 c 5.112946075000000 5.112946075000000 -5.112946075000000 Atomic positions (fractional): *1 P 0.74206481424432 0.51375199710121 0.51375199710121 30.974 2 P 0.48624800289879 0.00000000000000 0.22831281714311 30.974 3 P 0.48624800289879 0.22831281714311 0.00000000000000 30.974 4 P 0.77168718285689 0.77168718285689 0.25793518575568 30.974 5 P 0.77168718285689 0.25793518575568 0.77168718285689 30.974 6 P 0.51375199710121 0.74206481424432 0.51375199710121 30.974 7 P 0.51375199710121 0.51375199710121 0.74206481424432 30.974 8 P 0.00000000000000 0.22831281714311 0.48624800289879 30.974 9 P 0.00000000000000 0.48624800289879 0.22831281714311 30.974 10 P 0.25793518575568 0.77168718285689 0.77168718285689 30.974 11 P 0.22831281714311 0.48624800289879 0.00000000000000 30.974 12 P 0.22831281714311 0.00000000000000 0.48624800289879 30.974 *13 Ge 0.75000000000000 0.50000000000000 0.25000000000000 72.640 14 Ge 0.50000000000000 0.75000000000000 0.25000000000000 72.640 15 Ge 0.50000000000000 0.25000000000000 0.75000000000000 72.640 16 Ge 0.25000000000000 0.75000000000000 0.50000000000000 72.640 *17 Ge 0.41624217031054 0.41624217031054 0.41624217031054 72.640 18 Ge 0.00000000000000 0.00000000000000 0.58375782968946 72.640 19 Ge 0.00000000000000 0.58375782968946 0.00000000000000 72.640 20 Ge 0.58375782968946 0.00000000000000 0.00000000000000 72.640 21 Ge 0.75000000000000 0.25000000000000 0.50000000000000 72.640 22 Ge 0.25000000000000 0.50000000000000 0.75000000000000 72.640 *23 Ag 0.80350635772182 0.80350635772182 0.00000000000000 107.868 24 Ag 0.00000000000000 0.19649364227818 0.19649364227818 107.868 25 Ag 0.00000000000000 0.80350635772182 0.80350635772182 107.868 26 Ag 0.19649364227818 0.00000000000000 0.19649364227818 107.868 27 Ag 0.80350635772182 0.00000000000000 0.80350635772182 107.868 28 Ag 0.19649364227818 0.19649364227818 0.00000000000000 107.868 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.225892150000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.225892150000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.225892150000000 Atomic positions (fractional): *1 P 0.64271958997905 0.87103240712216 0.87103240712216 30.974 > 1 2 P 0.37103240712216 0.85728041002095 0.62896759287784 30.974 > 2 3 P 0.87103240712216 0.12896759287784 0.35728041002095 30.974 > 3 4 P 0.12896759287784 0.12896759287784 0.64271958997905 30.974 > 4 5 P 0.12896759287784 0.64271958997905 0.12896759287784 30.974 > 5 6 P 0.87103240712216 0.64271958997905 0.87103240712216 30.974 > 6 7 P 0.37103240712216 0.37103240712216 0.14271958997905 30.974 > 7 8 P 0.35728041002095 0.12896759287784 0.87103240712216 30.974 > 8 9 P 0.85728041002095 0.37103240712216 0.62896759287784 30.974 > 9 10 P 0.64271958997905 0.12896759287784 0.12896759287784 30.974 > 10 11 P 0.12896759287784 0.87103240712216 0.35728041002095 30.974 > 11 12 P 0.12896759287784 0.35728041002095 0.87103240712216 30.974 > 12 13 P 0.14271958997905 0.37103240712216 0.37103240712216 30.974 > 1 14 P 0.87103240712216 0.35728041002095 0.12896759287784 30.974 > 2 15 P 0.37103240712216 0.62896759287784 0.85728041002095 30.974 > 3 16 P 0.62896759287784 0.62896759287784 0.14271958997905 30.974 > 4 17 P 0.62896759287784 0.14271958997905 0.62896759287784 30.974 > 5 18 P 0.37103240712216 0.14271958997905 0.37103240712216 30.974 > 6 19 P 0.87103240712216 0.87103240712216 0.64271958997905 30.974 > 7 20 P 0.85728041002095 0.62896759287784 0.37103240712216 30.974 > 8 21 P 0.35728041002095 0.87103240712216 0.12896759287784 30.974 > 9 22 P 0.14271958997905 0.62896759287784 0.62896759287784 30.974 > 10 23 P 0.62896759287784 0.37103240712216 0.85728041002095 30.974 > 11 24 P 0.62896759287784 0.85728041002095 0.37103240712216 30.974 > 12 *25 Ge 0.00000000000000 0.25000000000000 0.50000000000000 72.640 > 13 26 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 > 14 27 Ge 0.25000000000000 0.50000000000000 0.00000000000000 72.640 > 15 28 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 16 *29 Ge 0.20812108515527 0.20812108515527 0.20812108515527 72.640 > 17 30 Ge 0.29187891484473 0.29187891484473 0.70812108515527 72.640 > 18 31 Ge 0.79187891484473 0.20812108515527 0.79187891484473 72.640 > 19 32 Ge 0.20812108515527 0.79187891484473 0.79187891484473 72.640 > 20 33 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 > 21 34 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 > 22 35 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 > 13 36 Ge 0.75000000000000 0.50000000000000 0.00000000000000 72.640 > 14 37 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 > 15 38 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 > 16 39 Ge 0.70812108515527 0.70812108515527 0.70812108515527 72.640 > 17 40 Ge 0.79187891484473 0.79187891484473 0.20812108515527 72.640 > 18 41 Ge 0.29187891484473 0.70812108515527 0.29187891484473 72.640 > 19 42 Ge 0.70812108515527 0.29187891484473 0.29187891484473 72.640 > 20 43 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 21 44 Ge 0.00000000000000 0.75000000000000 0.50000000000000 72.640 > 22 *45 Ag 0.00000000000000 0.00000000000000 0.80350635772182 107.868 > 23 46 Ag 0.19649364227818 0.00000000000000 0.00000000000000 107.868 > 24 47 Ag 0.80350635772182 0.00000000000000 0.00000000000000 107.868 > 25 48 Ag 0.00000000000000 0.19649364227818 0.00000000000000 107.868 > 26 49 Ag 0.00000000000000 0.80350635772182 0.00000000000000 107.868 > 27 50 Ag 0.00000000000000 0.00000000000000 0.19649364227818 107.868 > 28 51 Ag 0.50000000000000 0.50000000000000 0.30350635772182 107.868 > 23 52 Ag 0.69649364227818 0.50000000000000 0.50000000000000 107.868 > 24 53 Ag 0.30350635772182 0.50000000000000 0.50000000000000 107.868 > 25 54 Ag 0.50000000000000 0.69649364227818 0.50000000000000 107.868 > 26 55 Ag 0.50000000000000 0.30350635772182 0.50000000000000 107.868 > 27 56 Ag 0.50000000000000 0.50000000000000 0.69649364227818 107.868 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.225892150000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.225892150000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.225892150000000 Atomic positions (fractional): *1 P 0.64271958997905 0.87103240712216 0.87103240712216 30.974 > 1 2 P 0.37103240712216 0.85728041002095 0.62896759287784 30.974 > 2 3 P 0.87103240712216 0.12896759287784 0.35728041002095 30.974 > 3 4 P 0.12896759287784 0.12896759287784 0.64271958997905 30.974 > 4 5 P 0.12896759287784 0.64271958997905 0.12896759287784 30.974 > 5 6 P 0.87103240712216 0.64271958997905 0.87103240712216 30.974 > 6 7 P 0.37103240712216 0.37103240712216 0.14271958997905 30.974 > 7 8 P 0.35728041002095 0.12896759287784 0.87103240712216 30.974 > 8 9 P 0.85728041002095 0.37103240712216 0.62896759287784 30.974 > 9 10 P 0.64271958997905 0.12896759287784 0.12896759287784 30.974 > 10 11 P 0.12896759287784 0.87103240712216 0.35728041002095 30.974 > 11 12 P 0.12896759287784 0.35728041002095 0.87103240712216 30.974 > 12 13 P 0.14271958997905 0.37103240712216 0.37103240712216 30.974 > 1 14 P 0.87103240712216 0.35728041002095 0.12896759287784 30.974 > 2 15 P 0.37103240712216 0.62896759287784 0.85728041002095 30.974 > 3 16 P 0.62896759287784 0.62896759287784 0.14271958997905 30.974 > 4 17 P 0.62896759287784 0.14271958997905 0.62896759287784 30.974 > 5 18 P 0.37103240712216 0.14271958997905 0.37103240712216 30.974 > 6 19 P 0.87103240712216 0.87103240712216 0.64271958997905 30.974 > 7 20 P 0.85728041002095 0.62896759287784 0.37103240712216 30.974 > 8 21 P 0.35728041002095 0.87103240712216 0.12896759287784 30.974 > 9 22 P 0.14271958997905 0.62896759287784 0.62896759287784 30.974 > 10 23 P 0.62896759287784 0.37103240712216 0.85728041002095 30.974 > 11 24 P 0.62896759287784 0.85728041002095 0.37103240712216 30.974 > 12 *25 Ge 0.00000000000000 0.25000000000000 0.50000000000000 72.640 > 13 26 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 > 14 27 Ge 0.25000000000000 0.50000000000000 0.00000000000000 72.640 > 15 28 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 16 *29 Ge 0.20812108515527 0.20812108515527 0.20812108515527 72.640 > 17 30 Ge 0.29187891484473 0.29187891484473 0.70812108515527 72.640 > 18 31 Ge 0.79187891484473 0.20812108515527 0.79187891484473 72.640 > 19 32 Ge 0.20812108515527 0.79187891484473 0.79187891484473 72.640 > 20 33 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 > 21 34 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 > 22 35 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 > 13 36 Ge 0.75000000000000 0.50000000000000 0.00000000000000 72.640 > 14 37 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 > 15 38 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 > 16 39 Ge 0.70812108515527 0.70812108515527 0.70812108515527 72.640 > 17 40 Ge 0.79187891484473 0.79187891484473 0.20812108515527 72.640 > 18 41 Ge 0.29187891484473 0.70812108515527 0.29187891484473 72.640 > 19 42 Ge 0.70812108515527 0.29187891484473 0.29187891484473 72.640 > 20 43 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 21 44 Ge 0.00000000000000 0.75000000000000 0.50000000000000 72.640 > 22 *45 Ag 0.00000000000000 0.00000000000000 0.80350635772182 107.868 > 23 46 Ag 0.19649364227818 0.00000000000000 0.00000000000000 107.868 > 24 47 Ag 0.80350635772182 0.00000000000000 0.00000000000000 107.868 > 25 48 Ag 0.00000000000000 0.19649364227818 0.00000000000000 107.868 > 26 49 Ag 0.00000000000000 0.80350635772182 0.00000000000000 107.868 > 27 50 Ag 0.00000000000000 0.00000000000000 0.19649364227818 107.868 > 28 51 Ag 0.50000000000000 0.50000000000000 0.30350635772182 107.868 > 23 52 Ag 0.69649364227818 0.50000000000000 0.50000000000000 107.868 > 24 53 Ag 0.30350635772182 0.50000000000000 0.50000000000000 107.868 > 25 54 Ag 0.50000000000000 0.69649364227818 0.50000000000000 107.868 > 26 55 Ag 0.50000000000000 0.30350635772182 0.50000000000000 107.868 > 27 56 Ag 0.50000000000000 0.50000000000000 0.69649364227818 107.868 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 24.4942138 0.0000000 0.0000000 0.0000000 24.4942138 0.0000000 0.0000000 0.0000000 24.4942138 -------------------------- Born effective charges -------------------------- 1 P -1.2639492 -0.0504820 -0.0504820 0.2511321 -1.7675747 -0.2112375 0.2511321 -0.2112375 -1.7675747 2 P -1.7675747 -0.2511321 0.2112375 0.0504820 -1.2639492 -0.0504820 0.2112375 0.2511321 -1.7675747 3 P -1.7675747 0.2112375 -0.2511321 0.2112375 -1.7675747 0.2511321 0.0504820 -0.0504820 -1.2639492 4 P -1.7675747 -0.2112375 -0.2511321 -0.2112375 -1.7675747 -0.2511321 0.0504820 0.0504820 -1.2639492 5 P -1.7675747 -0.2511321 -0.2112375 0.0504820 -1.2639492 0.0504820 -0.2112375 -0.2511321 -1.7675747 6 P -1.7675747 0.2511321 -0.2112375 -0.0504820 -1.2639492 -0.0504820 -0.2112375 0.2511321 -1.7675747 7 P -1.7675747 -0.2112375 0.2511321 -0.2112375 -1.7675747 0.2511321 -0.0504820 -0.0504820 -1.2639492 8 P -1.2639492 -0.0504820 0.0504820 0.2511321 -1.7675747 0.2112375 -0.2511321 0.2112375 -1.7675747 9 P -1.2639492 0.0504820 -0.0504820 -0.2511321 -1.7675747 0.2112375 0.2511321 0.2112375 -1.7675747 10 P -1.2639492 0.0504820 0.0504820 -0.2511321 -1.7675747 -0.2112375 -0.2511321 -0.2112375 -1.7675747 11 P -1.7675747 0.2112375 0.2511321 0.2112375 -1.7675747 -0.2511321 -0.0504820 0.0504820 -1.2639492 12 P -1.7675747 0.2511321 0.2112375 -0.0504820 -1.2639492 0.0504820 0.2112375 -0.2511321 -1.7675747 13 Ge 2.2212590 -0.0000000 0.4264031 0.0000000 0.6817905 0.0000000 -0.4264031 0.0000000 2.2212590 14 Ge 0.6817905 -0.0000000 0.0000000 0.0000000 2.2212590 0.4264031 0.0000000 -0.4264031 2.2212590 15 Ge 0.6817905 -0.0000000 0.0000000 0.0000000 2.2212590 -0.4264031 0.0000000 0.4264031 2.2212590 16 Ge 2.2212590 -0.4264031 0.0000000 0.4264031 2.2212590 0.0000000 0.0000000 0.0000000 0.6817905 17 Ge 0.9537546 0.4189490 0.4189490 0.4189490 0.9537546 0.4189490 0.4189490 0.4189490 0.9537546 18 Ge 0.9537546 0.4189490 -0.4189490 0.4189490 0.9537546 -0.4189490 -0.4189490 -0.4189490 0.9537546 19 Ge 0.9537546 -0.4189490 0.4189490 -0.4189490 0.9537546 -0.4189490 0.4189490 -0.4189490 0.9537546 20 Ge 0.9537546 -0.4189490 -0.4189490 -0.4189490 0.9537546 0.4189490 -0.4189490 0.4189490 0.9537546 21 Ge 2.2212590 0.4264031 0.0000000 -0.4264031 2.2212590 0.0000000 0.0000000 0.0000000 0.6817905 22 Ge 2.2212590 -0.0000000 -0.4264031 0.0000000 0.6817905 0.0000000 0.4264031 0.0000000 2.2212590 23 Ag 0.7849089 -0.4418910 0.0000000 -0.4418910 0.7849089 0.0000000 0.0000000 0.0000000 0.9965616 24 Ag 0.9965616 -0.0000000 0.0000000 0.0000000 0.7849089 0.4418910 0.0000000 0.4418910 0.7849089 25 Ag 0.9965616 -0.0000000 0.0000000 0.0000000 0.7849089 -0.4418910 0.0000000 -0.4418910 0.7849089 26 Ag 0.7849089 -0.0000000 0.4418910 0.0000000 0.9965616 0.0000000 0.4418910 0.0000000 0.7849089 27 Ag 0.7849089 -0.0000000 -0.4418910 0.0000000 0.9965616 0.0000000 -0.4418910 0.0000000 0.7849089 28 Ag 0.7849089 0.4418910 0.0000000 0.4418910 0.7849089 0.0000000 0.0000000 0.0000000 0.9965616 ---------------------------------------------------------------------------- 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: 168/168 Permutation basis: 8274/8274 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 340 Number of blocks in projector: 340 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 204 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 136 Use standard eigh solver. Tree of FC basis block matrices: - (340, 327), data: False |-- (136, 129), data: True |-- (204, 198), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.176 Solver_block: 160 / 160 - Time: 0.098 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.278 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 168/168 Permutation basis: 8274/8274 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 340 Number of blocks in projector: 340 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 204 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 136 Use standard eigh solver. Tree of FC basis block matrices: - (340, 327), data: False |-- (136, 129), data: True |-- (204, 198), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 03:51:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:51:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.112946075000000 5.112946075000000 5.112946075000000 b 5.112946075000000 -5.112946075000000 5.112946075000000 c 5.112946075000000 5.112946075000000 -5.112946075000000 Atomic positions (fractional): 1 P 0.74206481424432 0.51375199710121 0.51375199710121 30.974 2 P 0.48624800289879 0.00000000000000 0.22831281714311 30.974 3 P 0.48624800289879 0.22831281714311 0.00000000000000 30.974 4 P 0.77168718285689 0.77168718285689 0.25793518575568 30.974 5 P 0.77168718285689 0.25793518575568 0.77168718285689 30.974 6 P 0.51375199710121 0.74206481424432 0.51375199710121 30.974 7 P 0.51375199710121 0.51375199710121 0.74206481424432 30.974 8 P 0.00000000000000 0.22831281714311 0.48624800289879 30.974 9 P 0.00000000000000 0.48624800289879 0.22831281714311 30.974 10 P 0.25793518575568 0.77168718285689 0.77168718285689 30.974 11 P 0.22831281714311 0.48624800289879 0.00000000000000 30.974 12 P 0.22831281714311 0.00000000000000 0.48624800289879 30.974 13 Ge 0.75000000000000 0.50000000000000 0.25000000000000 72.640 14 Ge 0.50000000000000 0.75000000000000 0.25000000000000 72.640 15 Ge 0.50000000000000 0.25000000000000 0.75000000000000 72.640 16 Ge 0.25000000000000 0.75000000000000 0.50000000000000 72.640 17 Ge 0.41624217031054 0.41624217031054 0.41624217031054 72.640 18 Ge 0.00000000000000 0.00000000000000 0.58375782968946 72.640 19 Ge 0.00000000000000 0.58375782968946 0.00000000000000 72.640 20 Ge 0.58375782968946 0.00000000000000 0.00000000000000 72.640 21 Ge 0.75000000000000 0.25000000000000 0.50000000000000 72.640 22 Ge 0.25000000000000 0.50000000000000 0.75000000000000 72.640 23 Ag 0.80350635772182 0.80350635772182 0.00000000000000 107.868 24 Ag 0.00000000000000 0.19649364227818 0.19649364227818 107.868 25 Ag 0.00000000000000 0.80350635772182 0.80350635772182 107.868 26 Ag 0.19649364227818 0.00000000000000 0.19649364227818 107.868 27 Ag 0.80350635772182 0.00000000000000 0.80350635772182 107.868 28 Ag 0.19649364227818 0.19649364227818 0.00000000000000 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.225892150000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.225892150000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.225892150000000 Atomic positions (fractional): 1 P 0.64271958997905 0.87103240712216 0.87103240712216 30.974 > 1 2 P 0.37103240712216 0.85728041002095 0.62896759287784 30.974 > 2 3 P 0.87103240712216 0.12896759287784 0.35728041002095 30.974 > 3 4 P 0.12896759287784 0.12896759287784 0.64271958997905 30.974 > 4 5 P 0.12896759287784 0.64271958997905 0.12896759287784 30.974 > 5 6 P 0.87103240712216 0.64271958997905 0.87103240712216 30.974 > 6 7 P 0.37103240712216 0.37103240712216 0.14271958997905 30.974 > 7 8 P 0.35728041002095 0.12896759287784 0.87103240712216 30.974 > 8 9 P 0.85728041002095 0.37103240712216 0.62896759287784 30.974 > 9 10 P 0.64271958997905 0.12896759287784 0.12896759287784 30.974 > 10 11 P 0.12896759287784 0.87103240712216 0.35728041002095 30.974 > 11 12 P 0.12896759287784 0.35728041002095 0.87103240712216 30.974 > 12 13 P 0.14271958997905 0.37103240712216 0.37103240712216 30.974 > 1 14 P 0.87103240712216 0.35728041002095 0.12896759287784 30.974 > 2 15 P 0.37103240712216 0.62896759287784 0.85728041002095 30.974 > 3 16 P 0.62896759287784 0.62896759287784 0.14271958997905 30.974 > 4 17 P 0.62896759287784 0.14271958997905 0.62896759287784 30.974 > 5 18 P 0.37103240712216 0.14271958997905 0.37103240712216 30.974 > 6 19 P 0.87103240712216 0.87103240712216 0.64271958997905 30.974 > 7 20 P 0.85728041002095 0.62896759287784 0.37103240712216 30.974 > 8 21 P 0.35728041002095 0.87103240712216 0.12896759287784 30.974 > 9 22 P 0.14271958997905 0.62896759287784 0.62896759287784 30.974 > 10 23 P 0.62896759287784 0.37103240712216 0.85728041002095 30.974 > 11 24 P 0.62896759287784 0.85728041002095 0.37103240712216 30.974 > 12 25 Ge 0.00000000000000 0.25000000000000 0.50000000000000 72.640 > 25 26 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 > 26 27 Ge 0.25000000000000 0.50000000000000 0.00000000000000 72.640 > 27 28 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 28 29 Ge 0.20812108515527 0.20812108515527 0.20812108515527 72.640 > 29 30 Ge 0.29187891484473 0.29187891484473 0.70812108515527 72.640 > 30 31 Ge 0.79187891484473 0.20812108515527 0.79187891484473 72.640 > 31 32 Ge 0.20812108515527 0.79187891484473 0.79187891484473 72.640 > 32 33 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 > 33 34 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 > 34 35 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 > 25 36 Ge 0.75000000000000 0.50000000000000 0.00000000000000 72.640 > 26 37 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 > 27 38 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 > 28 39 Ge 0.70812108515527 0.70812108515527 0.70812108515527 72.640 > 29 40 Ge 0.79187891484473 0.79187891484473 0.20812108515527 72.640 > 30 41 Ge 0.29187891484473 0.70812108515527 0.29187891484473 72.640 > 31 42 Ge 0.70812108515527 0.29187891484473 0.29187891484473 72.640 > 32 43 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 33 44 Ge 0.00000000000000 0.75000000000000 0.50000000000000 72.640 > 34 45 Ag 0.00000000000000 0.00000000000000 0.80350635772182 107.868 > 45 46 Ag 0.19649364227818 0.00000000000000 0.00000000000000 107.868 > 46 47 Ag 0.80350635772182 0.00000000000000 0.00000000000000 107.868 > 47 48 Ag 0.00000000000000 0.19649364227818 0.00000000000000 107.868 > 48 49 Ag 0.00000000000000 0.80350635772182 0.00000000000000 107.868 > 49 50 Ag 0.00000000000000 0.00000000000000 0.19649364227818 107.868 > 50 51 Ag 0.50000000000000 0.50000000000000 0.30350635772182 107.868 > 45 52 Ag 0.69649364227818 0.50000000000000 0.50000000000000 107.868 > 46 53 Ag 0.30350635772182 0.50000000000000 0.50000000000000 107.868 > 47 54 Ag 0.50000000000000 0.69649364227818 0.50000000000000 107.868 > 48 55 Ag 0.50000000000000 0.30350635772182 0.50000000000000 107.868 > 49 56 Ag 0.50000000000000 0.50000000000000 0.69649364227818 107.868 > 50 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 24.4942138 0.0000000 0.0000000 0.0000000 24.4942138 0.0000000 0.0000000 0.0000000 24.4942138 -------------------------- Born effective charges -------------------------- 1 P -1.2639492 -0.0504820 -0.0504820 0.2511321 -1.7675747 -0.2112375 0.2511321 -0.2112375 -1.7675747 2 P -1.7675747 -0.2511321 0.2112375 0.0504820 -1.2639492 -0.0504820 0.2112375 0.2511321 -1.7675747 3 P -1.7675747 0.2112375 -0.2511321 0.2112375 -1.7675747 0.2511321 0.0504820 -0.0504820 -1.2639492 4 P -1.7675747 -0.2112375 -0.2511321 -0.2112375 -1.7675747 -0.2511321 0.0504820 0.0504820 -1.2639492 5 P -1.7675747 -0.2511321 -0.2112375 0.0504820 -1.2639492 0.0504820 -0.2112375 -0.2511321 -1.7675747 6 P -1.7675747 0.2511321 -0.2112375 -0.0504820 -1.2639492 -0.0504820 -0.2112375 0.2511321 -1.7675747 7 P -1.7675747 -0.2112375 0.2511321 -0.2112375 -1.7675747 0.2511321 -0.0504820 -0.0504820 -1.2639492 8 P -1.2639492 -0.0504820 0.0504820 0.2511321 -1.7675747 0.2112375 -0.2511321 0.2112375 -1.7675747 9 P -1.2639492 0.0504820 -0.0504820 -0.2511321 -1.7675747 0.2112375 0.2511321 0.2112375 -1.7675747 10 P -1.2639492 0.0504820 0.0504820 -0.2511321 -1.7675747 -0.2112375 -0.2511321 -0.2112375 -1.7675747 11 P -1.7675747 0.2112375 0.2511321 0.2112375 -1.7675747 -0.2511321 -0.0504820 0.0504820 -1.2639492 12 P -1.7675747 0.2511321 0.2112375 -0.0504820 -1.2639492 0.0504820 0.2112375 -0.2511321 -1.7675747 13 Ge 2.2212590 -0.0000000 0.4264031 0.0000000 0.6817905 0.0000000 -0.4264031 0.0000000 2.2212590 14 Ge 0.6817905 -0.0000000 0.0000000 0.0000000 2.2212590 0.4264031 0.0000000 -0.4264031 2.2212590 15 Ge 0.6817905 -0.0000000 0.0000000 0.0000000 2.2212590 -0.4264031 0.0000000 0.4264031 2.2212590 16 Ge 2.2212590 -0.4264031 0.0000000 0.4264031 2.2212590 0.0000000 0.0000000 0.0000000 0.6817905 17 Ge 0.9537546 0.4189490 0.4189490 0.4189490 0.9537546 0.4189490 0.4189490 0.4189490 0.9537546 18 Ge 0.9537546 0.4189490 -0.4189490 0.4189490 0.9537546 -0.4189490 -0.4189490 -0.4189490 0.9537546 19 Ge 0.9537546 -0.4189490 0.4189490 -0.4189490 0.9537546 -0.4189490 0.4189490 -0.4189490 0.9537546 20 Ge 0.9537546 -0.4189490 -0.4189490 -0.4189490 0.9537546 0.4189490 -0.4189490 0.4189490 0.9537546 21 Ge 2.2212590 0.4264031 0.0000000 -0.4264031 2.2212590 0.0000000 0.0000000 0.0000000 0.6817905 22 Ge 2.2212590 -0.0000000 -0.4264031 0.0000000 0.6817905 0.0000000 0.4264031 0.0000000 2.2212590 23 Ag 0.7849089 -0.4418910 0.0000000 -0.4418910 0.7849089 0.0000000 0.0000000 0.0000000 0.9965616 24 Ag 0.9965616 -0.0000000 0.0000000 0.0000000 0.7849089 0.4418910 0.0000000 0.4418910 0.7849089 25 Ag 0.9965616 -0.0000000 0.0000000 0.0000000 0.7849089 -0.4418910 0.0000000 -0.4418910 0.7849089 26 Ag 0.7849089 -0.0000000 0.4418910 0.0000000 0.9965616 0.0000000 0.4418910 0.0000000 0.7849089 27 Ag 0.7849089 -0.0000000 -0.4418910 0.0000000 0.9965616 0.0000000 -0.4418910 0.0000000 0.7849089 28 Ag 0.7849089 0.4418910 0.0000000 0.4418910 0.7849089 0.0000000 0.0000000 0.0000000 0.9965616 ---------------------------------------------------------------------------- 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): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 45, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:51:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:51:44]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.112946075000000 5.112946075000000 5.112946075000000 b 5.112946075000000 -5.112946075000000 5.112946075000000 c 5.112946075000000 5.112946075000000 -5.112946075000000 Atomic positions (fractional): 1 P 0.74206481424432 0.51375199710121 0.51375199710121 30.974 2 P 0.48624800289879 0.00000000000000 0.22831281714311 30.974 3 P 0.48624800289879 0.22831281714311 0.00000000000000 30.974 4 P 0.77168718285689 0.77168718285689 0.25793518575568 30.974 5 P 0.77168718285689 0.25793518575568 0.77168718285689 30.974 6 P 0.51375199710121 0.74206481424432 0.51375199710121 30.974 7 P 0.51375199710121 0.51375199710121 0.74206481424432 30.974 8 P 0.00000000000000 0.22831281714311 0.48624800289879 30.974 9 P 0.00000000000000 0.48624800289879 0.22831281714311 30.974 10 P 0.25793518575568 0.77168718285689 0.77168718285689 30.974 11 P 0.22831281714311 0.48624800289879 0.00000000000000 30.974 12 P 0.22831281714311 0.00000000000000 0.48624800289879 30.974 13 Ge 0.75000000000000 0.50000000000000 0.25000000000000 72.640 14 Ge 0.50000000000000 0.75000000000000 0.25000000000000 72.640 15 Ge 0.50000000000000 0.25000000000000 0.75000000000000 72.640 16 Ge 0.25000000000000 0.75000000000000 0.50000000000000 72.640 17 Ge 0.41624217031054 0.41624217031054 0.41624217031054 72.640 18 Ge 0.00000000000000 0.00000000000000 0.58375782968946 72.640 19 Ge 0.00000000000000 0.58375782968946 0.00000000000000 72.640 20 Ge 0.58375782968946 0.00000000000000 0.00000000000000 72.640 21 Ge 0.75000000000000 0.25000000000000 0.50000000000000 72.640 22 Ge 0.25000000000000 0.50000000000000 0.75000000000000 72.640 23 Ag 0.80350635772182 0.80350635772182 0.00000000000000 107.868 24 Ag 0.00000000000000 0.19649364227818 0.19649364227818 107.868 25 Ag 0.00000000000000 0.80350635772182 0.80350635772182 107.868 26 Ag 0.19649364227818 0.00000000000000 0.19649364227818 107.868 27 Ag 0.80350635772182 0.00000000000000 0.80350635772182 107.868 28 Ag 0.19649364227818 0.19649364227818 0.00000000000000 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.225892150000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.225892150000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.225892150000000 Atomic positions (fractional): 1 P 0.64271958997905 0.87103240712216 0.87103240712216 30.974 > 1 2 P 0.37103240712216 0.85728041002095 0.62896759287784 30.974 > 2 3 P 0.87103240712216 0.12896759287784 0.35728041002095 30.974 > 3 4 P 0.12896759287784 0.12896759287784 0.64271958997905 30.974 > 4 5 P 0.12896759287784 0.64271958997905 0.12896759287784 30.974 > 5 6 P 0.87103240712216 0.64271958997905 0.87103240712216 30.974 > 6 7 P 0.37103240712216 0.37103240712216 0.14271958997905 30.974 > 7 8 P 0.35728041002095 0.12896759287784 0.87103240712216 30.974 > 8 9 P 0.85728041002095 0.37103240712216 0.62896759287784 30.974 > 9 10 P 0.64271958997905 0.12896759287784 0.12896759287784 30.974 > 10 11 P 0.12896759287784 0.87103240712216 0.35728041002095 30.974 > 11 12 P 0.12896759287784 0.35728041002095 0.87103240712216 30.974 > 12 13 P 0.14271958997905 0.37103240712216 0.37103240712216 30.974 > 1 14 P 0.87103240712216 0.35728041002095 0.12896759287784 30.974 > 2 15 P 0.37103240712216 0.62896759287784 0.85728041002095 30.974 > 3 16 P 0.62896759287784 0.62896759287784 0.14271958997905 30.974 > 4 17 P 0.62896759287784 0.14271958997905 0.62896759287784 30.974 > 5 18 P 0.37103240712216 0.14271958997905 0.37103240712216 30.974 > 6 19 P 0.87103240712216 0.87103240712216 0.64271958997905 30.974 > 7 20 P 0.85728041002095 0.62896759287784 0.37103240712216 30.974 > 8 21 P 0.35728041002095 0.87103240712216 0.12896759287784 30.974 > 9 22 P 0.14271958997905 0.62896759287784 0.62896759287784 30.974 > 10 23 P 0.62896759287784 0.37103240712216 0.85728041002095 30.974 > 11 24 P 0.62896759287784 0.85728041002095 0.37103240712216 30.974 > 12 25 Ge 0.00000000000000 0.25000000000000 0.50000000000000 72.640 > 25 26 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 > 26 27 Ge 0.25000000000000 0.50000000000000 0.00000000000000 72.640 > 27 28 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 28 29 Ge 0.20812108515527 0.20812108515527 0.20812108515527 72.640 > 29 30 Ge 0.29187891484473 0.29187891484473 0.70812108515527 72.640 > 30 31 Ge 0.79187891484473 0.20812108515527 0.79187891484473 72.640 > 31 32 Ge 0.20812108515527 0.79187891484473 0.79187891484473 72.640 > 32 33 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 > 33 34 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 > 34 35 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 > 25 36 Ge 0.75000000000000 0.50000000000000 0.00000000000000 72.640 > 26 37 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 > 27 38 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 > 28 39 Ge 0.70812108515527 0.70812108515527 0.70812108515527 72.640 > 29 40 Ge 0.79187891484473 0.79187891484473 0.20812108515527 72.640 > 30 41 Ge 0.29187891484473 0.70812108515527 0.29187891484473 72.640 > 31 42 Ge 0.70812108515527 0.29187891484473 0.29187891484473 72.640 > 32 43 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 33 44 Ge 0.00000000000000 0.75000000000000 0.50000000000000 72.640 > 34 45 Ag 0.00000000000000 0.00000000000000 0.80350635772182 107.868 > 45 46 Ag 0.19649364227818 0.00000000000000 0.00000000000000 107.868 > 46 47 Ag 0.80350635772182 0.00000000000000 0.00000000000000 107.868 > 47 48 Ag 0.00000000000000 0.19649364227818 0.00000000000000 107.868 > 48 49 Ag 0.00000000000000 0.80350635772182 0.00000000000000 107.868 > 49 50 Ag 0.00000000000000 0.00000000000000 0.19649364227818 107.868 > 50 51 Ag 0.50000000000000 0.50000000000000 0.30350635772182 107.868 > 45 52 Ag 0.69649364227818 0.50000000000000 0.50000000000000 107.868 > 46 53 Ag 0.30350635772182 0.50000000000000 0.50000000000000 107.868 > 47 54 Ag 0.50000000000000 0.69649364227818 0.50000000000000 107.868 > 48 55 Ag 0.50000000000000 0.30350635772182 0.50000000000000 107.868 > 49 56 Ag 0.50000000000000 0.50000000000000 0.69649364227818 107.868 > 50 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 24.4942138 0.0000000 0.0000000 0.0000000 24.4942138 0.0000000 0.0000000 0.0000000 24.4942138 -------------------------- Born effective charges -------------------------- 1 P -1.2639492 -0.0504820 -0.0504820 0.2511321 -1.7675747 -0.2112375 0.2511321 -0.2112375 -1.7675747 2 P -1.7675747 -0.2511321 0.2112375 0.0504820 -1.2639492 -0.0504820 0.2112375 0.2511321 -1.7675747 3 P -1.7675747 0.2112375 -0.2511321 0.2112375 -1.7675747 0.2511321 0.0504820 -0.0504820 -1.2639492 4 P -1.7675747 -0.2112375 -0.2511321 -0.2112375 -1.7675747 -0.2511321 0.0504820 0.0504820 -1.2639492 5 P -1.7675747 -0.2511321 -0.2112375 0.0504820 -1.2639492 0.0504820 -0.2112375 -0.2511321 -1.7675747 6 P -1.7675747 0.2511321 -0.2112375 -0.0504820 -1.2639492 -0.0504820 -0.2112375 0.2511321 -1.7675747 7 P -1.7675747 -0.2112375 0.2511321 -0.2112375 -1.7675747 0.2511321 -0.0504820 -0.0504820 -1.2639492 8 P -1.2639492 -0.0504820 0.0504820 0.2511321 -1.7675747 0.2112375 -0.2511321 0.2112375 -1.7675747 9 P -1.2639492 0.0504820 -0.0504820 -0.2511321 -1.7675747 0.2112375 0.2511321 0.2112375 -1.7675747 10 P -1.2639492 0.0504820 0.0504820 -0.2511321 -1.7675747 -0.2112375 -0.2511321 -0.2112375 -1.7675747 11 P -1.7675747 0.2112375 0.2511321 0.2112375 -1.7675747 -0.2511321 -0.0504820 0.0504820 -1.2639492 12 P -1.7675747 0.2511321 0.2112375 -0.0504820 -1.2639492 0.0504820 0.2112375 -0.2511321 -1.7675747 13 Ge 2.2212590 -0.0000000 0.4264031 0.0000000 0.6817905 0.0000000 -0.4264031 0.0000000 2.2212590 14 Ge 0.6817905 -0.0000000 0.0000000 0.0000000 2.2212590 0.4264031 0.0000000 -0.4264031 2.2212590 15 Ge 0.6817905 -0.0000000 0.0000000 0.0000000 2.2212590 -0.4264031 0.0000000 0.4264031 2.2212590 16 Ge 2.2212590 -0.4264031 0.0000000 0.4264031 2.2212590 0.0000000 0.0000000 0.0000000 0.6817905 17 Ge 0.9537546 0.4189490 0.4189490 0.4189490 0.9537546 0.4189490 0.4189490 0.4189490 0.9537546 18 Ge 0.9537546 0.4189490 -0.4189490 0.4189490 0.9537546 -0.4189490 -0.4189490 -0.4189490 0.9537546 19 Ge 0.9537546 -0.4189490 0.4189490 -0.4189490 0.9537546 -0.4189490 0.4189490 -0.4189490 0.9537546 20 Ge 0.9537546 -0.4189490 -0.4189490 -0.4189490 0.9537546 0.4189490 -0.4189490 0.4189490 0.9537546 21 Ge 2.2212590 0.4264031 0.0000000 -0.4264031 2.2212590 0.0000000 0.0000000 0.0000000 0.6817905 22 Ge 2.2212590 -0.0000000 -0.4264031 0.0000000 0.6817905 0.0000000 0.4264031 0.0000000 2.2212590 23 Ag 0.7849089 -0.4418910 0.0000000 -0.4418910 0.7849089 0.0000000 0.0000000 0.0000000 0.9965616 24 Ag 0.9965616 -0.0000000 0.0000000 0.0000000 0.7849089 0.4418910 0.0000000 0.4418910 0.7849089 25 Ag 0.9965616 -0.0000000 0.0000000 0.0000000 0.7849089 -0.4418910 0.0000000 -0.4418910 0.7849089 26 Ag 0.7849089 -0.0000000 0.4418910 0.0000000 0.9965616 0.0000000 0.4418910 0.0000000 0.7849089 27 Ag 0.7849089 -0.0000000 -0.4418910 0.0000000 0.9965616 0.0000000 -0.4418910 0.0000000 0.7849089 28 Ag 0.7849089 0.4418910 0.0000000 0.4418910 0.7849089 0.0000000 0.0000000 0.0000000 0.9965616 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.51, Number of G-points: 321, Lambda: 0.26 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/20) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 20 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 0.730 ( -0.000 -0.000 0.000) 0.000 0.730 ( 0.000 0.000 0.000) 0.000 0.730 ( -0.000 -0.000 0.000) 0.000 1.746 ( 0.000 -0.000 0.000) 0.000 1.746 ( 0.000 0.000 0.000) 0.000 1.746 ( -0.000 0.000 0.000) 0.000 2.340 ( -0.000 0.000 0.000) 0.000 2.349 ( 0.000 0.000 0.000) 0.000 2.349 ( 0.000 0.000 0.000) 0.000 2.486 ( 0.000 -0.000 0.000) 0.000 2.486 ( 0.000 -0.000 0.000) 0.000 2.486 ( -0.000 -0.000 0.000) 0.000 2.895 ( -0.000 -0.000 0.000) 0.000 2.895 ( 0.000 0.000 0.000) 0.000 2.895 ( 0.000 0.000 0.000) 0.000 3.056 ( 0.000 0.000 0.000) 0.000 3.056 ( 0.000 0.000 0.000) 0.000 3.056 ( -0.000 -0.000 0.000) 0.000 3.321 ( 0.000 0.000 0.000) 0.000 3.321 ( 0.000 0.000 0.000) 0.000 3.321 ( 0.000 0.000 0.000) 0.000 3.605 ( 0.000 0.000 0.000) 0.000 3.645 ( 0.000 0.000 0.000) 0.000 3.645 ( 0.000 -0.000 0.000) 0.000 3.697 ( 0.000 0.000 0.000) 0.000 3.697 ( 0.000 -0.000 0.000) 0.000 3.697 ( 0.000 0.000 0.000) 0.000 3.707 ( -0.000 -0.000 0.000) 0.000 3.707 ( 0.000 0.000 0.000) 0.000 3.707 ( 0.000 0.000 0.000) 0.000 3.832 ( 0.000 0.000 0.000) 0.000 3.832 ( 0.000 0.000 0.000) 0.000 3.832 ( 0.000 -0.000 0.000) 0.000 4.448 ( 0.000 0.000 0.000) 0.000 4.448 ( -0.000 -0.000 0.000) 0.000 4.448 ( -0.000 -0.000 0.000) 0.000 4.696 ( 0.000 0.000 0.000) 0.000 4.696 ( -0.000 0.000 0.000) 0.000 4.914 ( 0.000 0.000 0.000) 0.000 5.182 ( 0.000 0.000 0.000) 0.000 5.182 ( 0.000 -0.000 0.000) 0.000 5.182 ( -0.000 -0.000 0.000) 0.000 5.648 ( -0.000 -0.000 0.000) 0.000 5.648 ( -0.000 0.000 0.000) 0.000 5.648 ( 0.000 0.000 0.000) 0.000 8.836 ( 0.000 -0.000 0.000) 0.000 8.836 ( 0.000 0.000 0.000) 0.000 8.836 ( 0.000 -0.000 0.000) 0.000 8.932 ( -0.000 0.000 0.000) 0.000 8.932 ( 0.000 0.000 0.000) 0.000 8.932 ( 0.000 -0.000 0.000) 0.000 9.247 ( 0.000 0.000 0.000) 0.000 9.247 ( -0.000 -0.000 0.000) 0.000 9.247 ( 0.000 -0.000 0.000) 0.000 9.402 ( -0.000 -0.000 0.000) 0.000 9.402 ( 0.000 0.000 0.000) 0.000 9.402 ( -0.000 0.000 0.000) 0.000 9.510 ( 0.000 0.000 0.000) 0.000 9.594 ( 0.000 0.000 0.000) 0.000 9.594 ( 0.000 0.000 0.000) 0.000 10.453 ( 0.000 0.000 0.000) 0.000 10.453 ( 0.000 0.000 0.000) 0.000 10.509 ( -0.000 -0.000 0.000) 0.000 10.688 ( 0.000 0.000 0.000) 0.000 10.688 ( -0.000 -0.000 0.000) 0.000 10.693 ( 0.000 0.000 0.000) 0.000 10.881 ( 0.000 0.000 0.000) 0.000 10.881 ( -0.000 0.000 0.000) 0.000 10.881 ( 0.000 -0.000 0.000) 0.000 11.008 ( -0.000 -0.000 0.000) 0.000 11.008 ( -0.000 -0.000 0.000) 0.000 11.008 ( -0.000 0.000 0.000) 0.000 11.150 ( -0.000 -0.000 0.000) 0.000 11.150 ( 0.000 0.000 0.000) 0.000 11.150 ( 0.000 -0.000 0.000) 0.000 11.326 ( 0.000 -0.000 0.000) 0.000 11.326 ( -0.000 -0.000 0.000) 0.000 11.326 ( 0.000 0.000 0.000) 0.000 11.492 ( 0.000 0.000 0.000) 0.000 11.492 ( 0.000 0.000 0.000) 0.000 11.492 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/20) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( 0.000 15.909 15.909) 22.499 0.565 ( 0.000 19.220 19.220) 27.181 0.753 ( 0.000 1.524 1.524) 2.155 0.770 ( 0.000 2.547 2.547) 3.603 0.786 ( 0.000 3.640 3.640) 5.147 0.950 ( 0.000 31.001 31.001) 43.842 1.728 ( 0.000 -1.260 -1.260) 1.782 1.778 ( 0.000 2.355 2.355) 3.331 1.829 ( 0.000 3.790 3.790) 5.360 2.271 ( 0.000 -3.461 -3.461) 4.894 2.348 ( 0.000 0.180 0.180) 0.254 2.356 ( 0.000 0.392 0.392) 0.554 2.486 ( 0.000 0.030 0.030) 0.043 2.507 ( 0.000 1.477 1.477) 2.089 2.571 ( 0.000 4.513 4.513) 6.382 2.880 ( 0.000 -1.051 -1.051) 1.487 2.906 ( 0.000 0.691 0.691) 0.978 2.908 ( 0.000 -1.051 -1.051) 1.487 3.041 ( 0.000 -1.286 -1.286) 1.818 3.050 ( 0.000 -0.090 -0.090) 0.127 3.061 ( 0.000 -0.338 -0.338) 0.478 3.252 ( 0.000 -6.105 -6.105) 8.634 3.306 ( 0.000 -1.104 -1.104) 1.562 3.330 ( 0.000 0.528 0.528) 0.746 3.451 ( 0.000 -8.010 -8.010) 11.327 3.477 ( 0.000 -6.464 -6.464) 9.141 3.477 ( 0.000 -4.419 -4.419) 6.250 3.541 ( 0.000 -9.058 -9.058) 12.810 3.669 ( 0.000 -1.973 -1.973) 2.790 3.670 ( 0.000 -2.334 -2.334) 3.301 3.738 ( 0.000 -0.940 -0.940) 1.330 3.753 ( 0.000 0.587 0.587) 0.830 3.768 ( 0.000 1.227 1.227) 1.735 3.800 ( 0.000 -1.454 -1.454) 2.056 3.854 ( 0.000 0.702 0.702) 0.993 3.937 ( 0.000 6.072 6.072) 8.587 4.433 ( 0.000 -1.528 -1.528) 2.162 4.494 ( 0.000 3.012 3.012) 4.260 4.533 ( 0.000 4.766 4.766) 6.740 4.763 ( 0.000 4.143 4.143) 5.859 4.795 ( 0.000 5.899 5.899) 8.342 4.885 ( 0.000 -1.808 -1.808) 2.557 5.184 ( 0.000 0.292 0.292) 0.412 5.193 ( 0.000 0.681 0.681) 0.962 5.225 ( 0.000 2.924 2.924) 4.135 5.601 ( 0.000 -3.216 -3.216) 4.548 5.605 ( 0.000 -2.981 -2.981) 4.215 5.627 ( 0.000 -1.601 -1.601) 2.265 8.824 ( 0.000 -0.714 -0.714) 1.010 8.828 ( 0.000 -0.468 -0.468) 0.662 8.836 ( 0.000 0.002 0.002) 0.002 8.922 ( 0.000 -0.665 -0.665) 0.941 8.943 ( 0.000 0.643 0.643) 0.910 8.956 ( 0.000 0.534 0.534) 0.755 9.168 ( 0.000 -3.624 -3.624) 5.126 9.209 ( 0.000 -1.938 -1.938) 2.740 9.283 ( 0.000 -0.730 -0.730) 1.033 9.443 ( 0.000 2.910 2.910) 4.115 9.466 ( 0.000 2.847 2.847) 4.026 9.490 ( 0.000 4.826 4.826) 6.825 9.509 ( 0.000 0.316 0.316) 0.446 9.640 ( 0.000 3.386 3.386) 4.788 9.683 ( 0.000 5.214 5.214) 7.374 10.448 ( 0.000 -1.387 -1.387) 1.962 10.465 ( 0.000 -0.116 -0.116) 0.165 10.541 ( 0.000 1.892 1.892) 2.676 10.574 ( 0.000 -5.169 -5.169) 7.309 10.615 ( 0.000 -3.083 -3.083) 4.361 10.632 ( 0.000 -4.153 -4.153) 5.873 10.862 ( 0.000 -1.221 -1.221) 1.727 10.892 ( 0.000 0.441 0.441) 0.624 10.973 ( 0.000 -2.084 -2.084) 2.947 11.001 ( 0.000 -1.133 -1.133) 1.602 11.040 ( 0.000 1.757 1.757) 2.485 11.061 ( 0.000 2.622 2.622) 3.708 11.179 ( 0.000 1.746 1.746) 2.469 11.187 ( 0.000 1.994 1.994) 2.820 11.193 ( 0.000 2.193 2.193) 3.101 11.313 ( 0.000 -1.042 -1.042) 1.474 11.330 ( 0.000 0.233 0.233) 0.330 11.342 ( 0.000 1.123 1.123) 1.588 11.475 ( 0.000 -1.101 -1.101) 1.557 11.482 ( 0.000 -0.656 -0.656) 0.927 11.500 ( 0.000 -0.233 -0.233) 0.329 ======================= Grid point 2 (3/20) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 0.000 3.506 3.506) 4.958 0.810 ( 0.000 2.367 2.367) 3.348 0.885 ( 0.000 3.645 3.645) 5.155 0.924 ( 0.000 11.233 11.233) 15.886 1.057 ( 0.000 14.599 14.599) 20.646 1.519 ( 0.000 6.263 6.263) 8.857 1.680 ( 0.000 -2.099 -2.099) 2.968 1.885 ( 0.000 5.419 5.419) 7.664 2.113 ( 0.000 17.919 17.919) 25.341 2.185 ( 0.000 -2.338 -2.338) 3.307 2.347 ( 0.000 -1.836 -1.836) 2.596 2.369 ( 0.000 1.495 1.495) 2.114 2.493 ( 0.000 0.722 0.722) 1.021 2.567 ( 0.000 3.105 3.105) 4.391 2.669 ( 0.000 0.759 0.759) 1.073 2.774 ( 0.000 -6.235 -6.235) 8.818 2.819 ( 0.000 -5.362 -5.362) 7.584 2.887 ( 0.000 -2.402 -2.402) 3.397 2.984 ( 0.000 -2.264 -2.264) 3.202 2.995 ( 0.000 -0.882 -0.882) 1.248 3.073 ( 0.000 -1.870 -1.870) 2.644 3.088 ( 0.000 -2.480 -2.480) 3.508 3.178 ( 0.000 -7.262 -7.262) 10.271 3.289 ( 0.000 -0.276 -0.276) 0.391 3.297 ( 0.000 -7.214 -7.214) 10.202 3.378 ( 0.000 -2.230 -2.230) 3.154 3.415 ( 0.000 3.345 3.345) 4.731 3.441 ( 0.000 1.377 1.377) 1.948 3.593 ( 0.000 -2.716 -2.716) 3.841 3.606 ( 0.000 -1.758 -1.758) 2.486 3.656 ( 0.000 -3.389 -3.389) 4.792 3.775 ( 0.000 0.757 0.757) 1.071 3.780 ( 0.000 -0.463 -0.463) 0.654 3.794 ( 0.000 0.958 0.958) 1.355 3.838 ( 0.000 -2.033 -2.033) 2.875 4.081 ( 0.000 3.722 3.722) 5.263 4.336 ( 0.000 -5.492 -5.492) 7.767 4.597 ( 0.000 4.001 4.001) 5.658 4.665 ( 0.000 4.366 4.366) 6.174 4.804 ( 0.000 -1.401 -1.401) 1.982 4.932 ( 0.000 5.637 5.637) 7.972 4.952 ( 0.000 4.333 4.333) 6.128 5.203 ( 0.000 0.996 0.996) 1.408 5.211 ( 0.000 0.407 0.407) 0.575 5.326 ( 0.000 3.686 3.686) 5.212 5.490 ( 0.000 -4.079 -4.079) 5.768 5.491 ( 0.000 -4.925 -4.925) 6.965 5.568 ( 0.000 -2.358 -2.358) 3.334 8.802 ( 0.000 -0.789 -0.789) 1.116 8.815 ( 0.000 -0.406 -0.406) 0.575 8.833 ( 0.000 -0.254 -0.254) 0.359 8.901 ( 0.000 -0.717 -0.717) 1.014 8.964 ( 0.000 0.965 0.965) 1.365 8.984 ( 0.000 1.320 1.320) 1.866 9.090 ( 0.000 -1.801 -1.801) 2.547 9.155 ( 0.000 -1.860 -1.860) 2.631 9.267 ( 0.000 -0.263 -0.263) 0.372 9.473 ( 0.000 -1.034 -1.034) 1.462 9.561 ( 0.000 5.376 5.376) 7.602 9.567 ( 0.000 2.368 2.368) 3.348 9.635 ( 0.000 5.110 5.110) 7.227 9.786 ( 0.000 6.808 6.808) 9.628 9.828 ( 0.000 4.618 4.618) 6.531 10.298 ( 0.000 -7.007 -7.007) 9.909 10.338 ( 0.000 -7.963 -7.963) 11.262 10.473 ( 0.000 -7.033 -7.033) 9.946 10.549 ( 0.000 1.815 1.815) 2.567 10.586 ( 0.000 2.440 2.440) 3.451 10.675 ( 0.000 5.158 5.158) 7.294 10.813 ( 0.000 -2.339 -2.339) 3.308 10.884 ( 0.000 -1.691 -1.691) 2.391 10.923 ( 0.000 -0.618 -0.618) 0.873 10.957 ( 0.000 -1.580 -1.580) 2.234 11.077 ( 0.000 0.471 0.471) 0.666 11.138 ( 0.000 2.761 2.761) 3.905 11.225 ( 0.000 1.128 1.128) 1.595 11.227 ( 0.000 1.261 1.261) 1.784 11.263 ( 0.000 -2.278 -2.278) 3.222 11.265 ( 0.000 1.833 1.833) 2.592 11.339 ( 0.000 0.503 0.503) 0.711 11.382 ( 0.000 1.378 1.378) 1.949 11.444 ( 0.000 -0.893 -0.893) 1.263 11.464 ( 0.000 -0.494 -0.494) 0.698 11.491 ( 0.000 -0.266 -0.266) 0.376 ======================= Grid point 3 (4/20) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 0.000 0.403 0.403) 0.569 0.860 ( 0.000 1.064 1.064) 1.505 0.955 ( 0.000 1.275 1.275) 1.802 1.201 ( 0.000 6.363 6.363) 8.998 1.367 ( 0.000 7.340 7.340) 10.381 1.512 ( 0.000 -3.223 -3.223) 4.559 1.618 ( 0.000 -1.901 -1.901) 2.688 2.046 ( 0.000 4.500 4.500) 6.365 2.156 ( 0.000 0.309 0.309) 0.436 2.244 ( 0.000 -4.028 -4.028) 5.696 2.357 ( 0.000 0.703 0.703) 0.994 2.499 ( 0.000 2.718 2.718) 3.844 2.526 ( 0.000 1.396 1.396) 1.975 2.600 ( 0.000 -3.519 -3.519) 4.976 2.648 ( 0.000 -3.386 -3.386) 4.788 2.675 ( 0.000 0.238 0.238) 0.337 2.792 ( 0.000 6.055 6.055) 8.564 2.871 ( 0.000 -0.078 -0.078) 0.110 2.923 ( 0.000 2.559 2.559) 3.619 2.940 ( 0.000 -1.206 -1.206) 1.705 3.004 ( 0.000 -0.143 -0.143) 0.202 3.066 ( 0.000 0.209 0.209) 0.295 3.106 ( 0.000 -3.086 -3.086) 4.365 3.157 ( 0.000 -2.535 -2.535) 3.585 3.276 ( 0.000 -0.496 -0.496) 0.702 3.308 ( 0.000 -2.216 -2.216) 3.134 3.421 ( 0.000 -0.317 -0.317) 0.449 3.530 ( 0.000 -1.736 -1.736) 2.455 3.578 ( 0.000 -0.687 -0.687) 0.971 3.586 ( 0.000 4.639 4.639) 6.560 3.595 ( 0.000 -0.664 -0.664) 0.940 3.747 ( 0.000 -2.932 -2.932) 4.147 3.769 ( 0.000 -0.250 -0.250) 0.353 3.801 ( 0.000 0.524 0.524) 0.741 3.814 ( 0.000 0.179 0.179) 0.254 4.113 ( 0.000 -1.868 -1.868) 2.641 4.199 ( 0.000 -1.815 -1.815) 2.567 4.687 ( 0.000 1.836 1.836) 2.597 4.772 ( 0.000 2.927 2.927) 4.140 4.781 ( 0.000 -0.285 -0.285) 0.403 5.009 ( 0.000 0.012 0.012) 0.017 5.100 ( 0.000 5.696 5.696) 8.055 5.208 ( 0.000 -0.430 -0.430) 0.608 5.226 ( 0.000 0.129 0.129) 0.182 5.334 ( 0.000 -4.421 -4.421) 6.253 5.408 ( 0.000 0.727 0.727) 1.028 5.413 ( 0.000 -1.163 -1.163) 1.644 5.519 ( 0.000 -0.804 -0.804) 1.137 8.785 ( 0.000 -0.339 -0.339) 0.480 8.807 ( 0.000 -0.142 -0.142) 0.201 8.823 ( 0.000 -0.302 -0.302) 0.427 8.888 ( 0.000 -0.184 -0.184) 0.260 8.994 ( 0.000 0.930 0.930) 1.316 9.016 ( 0.000 0.694 0.694) 0.981 9.062 ( 0.000 -0.389 -0.389) 0.550 9.111 ( 0.000 -1.035 -1.035) 1.464 9.266 ( 0.000 0.073 0.073) 0.103 9.442 ( 0.000 -0.810 -0.810) 1.145 9.613 ( 0.000 0.853 0.853) 1.206 9.701 ( 0.000 3.028 3.028) 4.282 9.770 ( 0.000 4.638 4.638) 6.559 9.931 ( 0.000 3.264 3.264) 4.616 9.998 ( 0.000 7.826 7.826) 11.068 10.097 ( 0.000 -8.373 -8.373) 11.842 10.148 ( 0.000 -2.867 -2.867) 4.054 10.255 ( 0.000 -8.103 -8.103) 11.459 10.617 ( 0.000 2.488 2.488) 3.518 10.658 ( 0.000 2.140 2.140) 3.026 10.738 ( 0.000 -2.619 -2.619) 3.704 10.800 ( 0.000 0.074 0.074) 0.105 10.856 ( 0.000 3.183 3.183) 4.501 10.926 ( 0.000 -0.570 -0.570) 0.806 10.927 ( 0.000 0.866 0.866) 1.224 11.031 ( 0.000 -3.960 -3.960) 5.601 11.204 ( 0.000 1.565 1.565) 2.213 11.212 ( 0.000 -0.521 -0.521) 0.737 11.250 ( 0.000 0.123 0.123) 0.174 11.250 ( 0.000 0.656 0.656) 0.928 11.284 ( 0.000 -0.324 -0.324) 0.458 11.357 ( 0.000 0.561 0.561) 0.794 11.412 ( 0.000 1.082 1.082) 1.530 11.427 ( 0.000 -0.341 -0.341) 0.482 11.445 ( 0.000 -1.038 -1.038) 1.469 11.496 ( 0.000 0.418 0.418) 0.591 ======================= Grid point 8 (5/20) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( -0.243 -0.243 3.232) 3.250 0.793 ( 2.701 2.701 11.420) 12.042 0.823 ( 2.552 2.552 9.842) 10.483 0.876 ( 4.890 4.890 12.166) 13.994 0.892 ( 5.419 5.419 13.465) 15.493 1.455 ( 9.598 9.598 14.843) 20.113 1.731 ( -1.493 -1.493 2.275) 3.104 1.776 ( -1.727 -1.727 3.613) 4.361 2.030 ( 12.731 12.731 14.632) 23.201 2.192 ( -4.272 -4.272 -2.587) 6.572 2.348 ( 0.589 0.589 -0.394) 0.922 2.368 ( -0.763 -0.763 1.119) 1.554 2.516 ( 1.830 1.830 0.914) 2.744 2.525 ( 1.854 1.854 0.491) 2.668 2.658 ( 2.135 2.135 3.919) 4.947 2.832 ( -3.452 -3.452 -5.799) 7.580 2.846 ( -2.611 -2.611 -4.028) 5.464 2.909 ( -2.433 -2.433 1.010) 3.586 2.931 ( -4.403 -4.403 -6.262) 8.830 3.054 ( -1.460 -1.460 -2.557) 3.286 3.078 ( -0.856 -0.856 -1.224) 1.722 3.138 ( -0.147 -0.147 -7.015) 7.018 3.216 ( -3.365 -3.365 -4.747) 6.721 3.303 ( 0.047 0.047 -5.296) 5.297 3.318 ( -1.146 -1.146 -5.369) 5.608 3.374 ( -0.514 -0.514 -0.768) 1.057 3.388 ( -7.055 -7.055 -3.540) 10.586 3.458 ( 3.508 3.508 -3.336) 5.978 3.626 ( 0.125 0.125 0.924) 0.940 3.650 ( 0.753 0.753 -4.184) 4.318 3.675 ( 3.064 3.064 -5.537) 7.031 3.721 ( -5.361 -5.361 2.921) 8.125 3.786 ( 3.277 3.277 -3.876) 6.042 3.822 ( -2.937 -2.937 4.153) 5.874 3.950 ( -0.452 -0.452 4.633) 4.677 3.986 ( 1.760 1.760 3.542) 4.329 4.387 ( 2.352 2.352 -7.122) 7.861 4.546 ( -2.858 -2.858 3.986) 5.676 4.626 ( 2.208 2.208 6.357) 7.083 4.804 ( -0.852 -0.852 -3.150) 3.373 4.865 ( 5.173 5.173 3.657) 8.179 4.945 ( 0.171 0.171 9.443) 9.446 5.201 ( 1.178 1.178 -0.250) 1.685 5.205 ( 1.351 1.351 0.813) 2.077 5.294 ( 1.995 1.995 3.938) 4.844 5.522 ( -2.733 -2.733 -5.284) 6.547 5.527 ( -2.569 -2.569 -4.099) 5.477 5.590 ( -1.121 -1.121 -2.321) 2.810 8.812 ( -0.436 -0.436 -0.646) 0.893 8.816 ( -0.446 -0.446 -0.435) 0.767 8.835 ( 0.088 0.088 -0.246) 0.275 8.910 ( 0.107 0.107 -1.423) 1.431 8.945 ( -0.705 -0.705 1.379) 1.702 8.981 ( 1.320 1.320 1.010) 2.122 9.120 ( -1.936 -1.936 -1.783) 3.268 9.142 ( -2.709 -2.709 -1.288) 4.041 9.295 ( 3.140 3.140 -2.275) 4.990 9.474 ( 3.957 3.957 -0.954) 5.677 9.498 ( 0.208 0.208 -0.792) 0.845 9.579 ( 0.861 0.861 8.059) 8.151 9.589 ( -0.354 -0.354 9.255) 9.269 9.719 ( 5.404 5.404 2.898) 8.173 9.805 ( 1.395 1.395 8.987) 9.201 10.343 ( -3.337 -3.337 -10.070) 11.121 10.392 ( -5.133 -5.133 -6.641) 9.838 10.527 ( -4.806 -4.806 -5.571) 8.788 10.531 ( 2.688 2.688 -1.008) 3.932 10.600 ( 0.049 0.049 4.114) 4.114 10.619 ( 1.758 1.758 5.354) 5.903 10.849 ( 1.565 1.565 -4.178) 4.728 10.859 ( 2.035 2.035 -4.933) 5.711 10.972 ( 0.572 0.572 -2.206) 2.349 10.988 ( -0.135 -0.135 -0.282) 0.340 11.027 ( -2.461 -2.461 3.244) 4.758 11.099 ( -3.392 -3.392 5.121) 7.017 11.214 ( 0.534 0.534 0.891) 1.168 11.232 ( 0.744 0.744 2.740) 2.935 11.249 ( 2.816 2.816 1.972) 4.444 11.283 ( -1.570 -1.570 -1.477) 2.667 11.343 ( 1.470 1.470 -0.292) 2.100 11.363 ( 1.159 1.159 1.085) 1.966 11.456 ( -0.710 -0.710 -0.826) 1.301 11.463 ( -0.834 -0.834 -0.265) 1.208 11.496 ( 0.255 0.255 -0.753) 0.835 ======================= Grid point 9 (6/20) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( -1.259 -0.393 3.347) 3.598 0.860 ( 0.941 -1.184 2.576) 2.987 0.920 ( -1.448 1.712 2.614) 3.444 1.144 ( 4.162 3.985 12.595) 13.851 1.228 ( -1.799 8.678 11.778) 14.740 1.534 ( -0.127 -0.834 -4.189) 4.273 1.716 ( 2.162 -7.855 5.534) 9.849 1.895 ( -8.487 5.531 7.314) 12.495 2.108 ( -6.672 -3.153 -0.898) 7.434 2.296 ( -2.016 -4.417 -4.975) 6.952 2.334 ( -1.738 -1.183 -1.170) 2.406 2.469 ( 6.230 7.333 6.494) 11.609 2.539 ( 2.948 0.722 0.667) 3.107 2.614 ( -0.588 1.560 2.895) 3.341 2.650 ( -1.844 -4.112 -1.756) 4.836 2.704 ( -1.936 0.992 -1.801) 2.825 2.726 ( -1.576 -1.980 -0.915) 2.691 2.837 ( 1.327 2.997 -1.675) 3.681 2.887 ( -0.299 1.276 -1.738) 2.176 2.970 ( -1.583 -3.072 -3.837) 5.164 2.993 ( -3.006 -1.943 0.636) 3.636 3.088 ( -0.040 -3.092 -2.712) 4.112 3.152 ( -1.859 1.835 -4.465) 5.173 3.202 ( 2.965 1.563 -5.393) 6.350 3.245 ( 1.520 0.560 -1.341) 2.103 3.352 ( 1.391 -4.336 2.352) 5.125 3.451 ( 1.681 3.939 0.604) 4.325 3.481 ( 1.696 5.305 0.888) 5.640 3.579 ( 2.329 -1.324 -3.110) 4.105 3.628 ( 3.354 -2.858 2.629) 5.131 3.680 ( 1.830 1.681 -1.289) 2.799 3.719 ( -0.709 1.189 -1.371) 1.948 3.774 ( 1.346 0.323 1.183) 1.821 3.828 ( -0.840 -3.459 3.452) 4.958 3.918 ( 5.565 -6.506 1.438) 8.681 4.086 ( -3.442 3.941 1.079) 5.343 4.266 ( 3.421 -5.295 -7.014) 9.431 4.537 ( -8.278 5.153 -5.820) 11.356 4.746 ( 1.838 2.469 4.872) 5.763 4.789 ( -4.187 -3.015 5.767) 7.738 4.983 ( 1.329 4.453 1.753) 4.967 5.043 ( -1.393 -0.894 4.562) 4.853 5.208 ( 1.547 1.512 -1.325) 2.537 5.237 ( 1.340 0.702 0.888) 1.755 5.348 ( 1.398 3.093 -2.464) 4.195 5.404 ( -0.761 -2.394 -5.285) 5.852 5.453 ( -0.140 -1.962 -1.270) 2.342 5.553 ( -0.409 -2.699 1.942) 3.350 8.796 ( 0.351 -0.640 -0.356) 0.812 8.809 ( -0.318 -0.111 -0.022) 0.337 8.829 ( 0.072 -0.302 -0.432) 0.532 8.893 ( 0.320 -0.335 -0.498) 0.680 8.960 ( -2.427 0.127 1.220) 2.719 9.016 ( 1.219 0.974 1.319) 2.043 9.078 ( 0.219 -1.454 -0.423) 1.530 9.105 ( -2.445 -0.864 -0.925) 2.753 9.305 ( 5.599 2.098 -1.284) 6.116 9.466 ( 1.828 -0.955 -1.537) 2.572 9.537 ( -0.676 6.307 -2.364) 6.770 9.697 ( -1.225 -2.573 9.714) 10.123 9.724 ( 0.497 2.930 7.614) 8.173 9.860 ( 2.148 6.830 3.514) 7.976 9.943 ( 0.526 1.299 8.347) 8.464 10.153 ( -2.987 -3.327 -9.144) 10.179 10.191 ( -4.021 -6.650 -8.123) 11.241 10.348 ( -4.359 -8.351 -6.251) 11.306 10.583 ( 3.463 4.924 0.107) 6.020 10.677 ( 3.209 -0.071 6.015) 6.818 10.751 ( 0.597 4.200 3.391) 5.431 10.780 ( 2.995 0.522 -3.353) 4.526 10.842 ( -0.061 5.409 -5.988) 8.070 10.905 ( 3.747 -4.348 -0.331) 5.749 11.003 ( -0.943 -3.641 3.488) 5.130 11.048 ( -2.728 0.665 0.386) 2.835 11.121 ( -4.742 -1.408 1.729) 5.240 11.196 ( -2.739 -1.560 -1.497) 3.489 11.219 ( -2.538 0.041 -2.840) 3.809 11.280 ( -0.997 -1.686 3.169) 3.725 11.305 ( 3.598 1.406 1.129) 4.025 11.365 ( 2.556 1.478 0.290) 2.967 11.392 ( 0.509 1.943 -0.338) 2.037 11.439 ( 0.341 -0.445 -0.397) 0.687 11.462 ( 0.142 -0.512 0.803) 0.963 11.489 ( -0.072 0.178 -0.097) 0.216 ======================= Grid point 10 (7/20) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 0.039 -2.250 2.250) 3.183 0.865 ( -1.453 -1.296 1.296) 2.339 0.950 ( -2.069 -0.307 0.307) 2.114 1.273 ( 1.324 -2.229 2.229) 3.419 1.414 ( -1.137 1.031 -1.031) 1.849 1.442 ( -3.474 0.168 -0.168) 3.482 1.694 ( 3.407 -8.300 8.300) 12.223 2.036 ( -5.995 -0.688 0.688) 6.073 2.093 ( -8.236 -0.518 0.518) 8.268 2.182 ( -4.525 -0.239 0.239) 4.538 2.272 ( -11.241 -0.011 0.011) 11.241 2.508 ( 0.893 1.592 -1.592) 2.422 2.553 ( 1.264 -0.748 0.748) 1.648 2.593 ( -4.631 2.197 -2.197) 5.576 2.629 ( 5.764 -0.191 0.191) 5.771 2.643 ( -0.355 -2.109 2.109) 3.004 2.730 ( -2.596 -0.067 0.067) 2.598 2.873 ( -3.738 3.235 -3.235) 5.908 2.928 ( -2.374 -0.662 0.662) 2.552 2.974 ( -0.782 0.612 -0.612) 1.167 3.013 ( -1.747 2.132 -2.132) 3.485 3.068 ( 5.136 1.756 -1.756) 5.705 3.126 ( 2.975 3.951 -3.951) 6.330 3.215 ( 5.226 1.225 -1.225) 5.506 3.227 ( 7.631 -3.325 3.325) 8.963 3.322 ( 1.271 -2.808 2.808) 4.169 3.458 ( 3.842 0.034 -0.034) 3.842 3.540 ( 3.454 1.263 -1.263) 3.889 3.555 ( -3.092 2.332 -2.332) 4.521 3.617 ( 4.460 1.966 -1.966) 5.256 3.683 ( 3.955 -2.801 2.801) 5.598 3.717 ( 2.074 -0.341 0.341) 2.129 3.820 ( 2.669 -0.004 0.004) 2.669 3.826 ( 1.514 -4.461 4.461) 6.488 3.849 ( 2.147 -2.589 2.589) 4.244 4.111 ( 1.807 -0.905 0.905) 2.215 4.155 ( -3.245 1.524 -1.524) 3.895 4.536 ( -9.615 8.792 -8.792) 15.718 4.785 ( -1.648 -3.829 3.829) 5.660 4.855 ( -1.016 -4.444 4.444) 6.366 4.988 ( -2.473 -0.309 0.309) 2.511 5.088 ( -4.424 2.083 -2.083) 5.315 5.224 ( 0.848 -0.170 0.170) 0.881 5.227 ( 1.491 0.826 -0.826) 1.894 5.327 ( 3.976 0.786 -0.786) 4.128 5.363 ( 1.836 3.665 -3.665) 5.499 5.427 ( -0.126 0.865 -0.865) 1.230 5.558 ( 0.311 -4.458 4.458) 6.312 8.788 ( 0.607 -0.146 0.146) 0.641 8.810 ( 0.036 -0.286 0.286) 0.407 8.821 ( -0.071 0.048 -0.048) 0.097 8.888 ( 0.204 -0.234 0.234) 0.388 8.973 ( -3.587 -0.196 0.196) 3.598 9.032 ( 0.849 -0.594 0.594) 1.195 9.065 ( 0.601 -0.060 0.060) 0.607 9.093 ( -1.031 0.088 -0.088) 1.038 9.314 ( 6.931 1.389 -1.389) 7.204 9.442 ( 1.022 0.166 -0.166) 1.049 9.568 ( -1.225 4.575 -4.575) 6.585 9.750 ( -2.963 -6.261 6.261) 9.337 9.851 ( 1.440 -3.165 3.165) 4.702 9.962 ( 1.039 2.645 -2.645) 3.883 9.979 ( -1.605 1.011 -1.011) 2.150 10.062 ( -1.037 1.550 -1.550) 2.425 10.108 ( -4.526 -0.456 0.456) 4.572 10.169 ( -3.007 -3.228 3.228) 5.466 10.643 ( 4.177 2.809 -2.809) 5.764 10.705 ( 2.506 3.036 -3.036) 4.971 10.736 ( 4.135 -2.862 2.862) 5.786 10.825 ( 0.109 5.788 -5.788) 8.186 10.833 ( 2.066 -2.461 2.461) 4.047 10.944 ( 0.608 -0.773 0.773) 1.251 10.957 ( 0.435 -0.625 0.625) 0.986 11.024 ( -0.497 -4.896 4.896) 6.942 11.127 ( -6.299 1.239 -1.239) 6.538 11.186 ( -4.251 -1.115 1.115) 4.534 11.189 ( -3.278 3.208 -3.208) 5.597 11.290 ( -3.203 -3.439 3.439) 5.823 11.320 ( 4.894 0.125 -0.125) 4.897 11.379 ( 2.372 0.606 -0.606) 2.522 11.412 ( 1.178 1.912 -1.912) 2.950 11.428 ( 0.398 0.185 -0.185) 0.476 11.459 ( 1.020 -1.354 1.354) 2.170 11.496 ( -0.505 -0.051 0.051) 0.510 ======================= Grid point 17 (8/20) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( -1.254 -1.254 3.654) 4.062 0.881 ( -1.889 -1.889 1.296) 2.969 0.925 ( -1.484 -1.484 1.622) 2.652 1.328 ( 1.167 1.167 5.460) 5.703 1.329 ( 0.361 0.361 6.187) 6.209 1.440 ( -2.955 -2.955 -4.779) 6.348 1.879 ( -2.912 -2.912 12.722) 13.372 1.903 ( -1.550 -1.550 8.131) 8.422 2.016 ( -4.956 -4.956 1.267) 7.123 2.143 ( -5.702 -5.702 -4.931) 9.452 2.189 ( -9.213 -9.213 -5.790) 14.258 2.512 ( 0.841 0.841 -1.688) 2.065 2.527 ( -0.029 -0.029 -1.837) 1.837 2.586 ( -0.053 -0.053 -2.192) 2.194 2.649 ( -0.256 -0.256 3.606) 3.624 2.705 ( -0.819 -0.819 -0.944) 1.494 2.709 ( 1.328 1.328 4.131) 4.538 2.817 ( -2.645 -2.645 -2.563) 4.535 2.916 ( 0.906 0.906 -4.086) 4.283 2.923 ( -4.785 -4.785 -0.871) 6.823 3.016 ( 1.908 1.908 -1.823) 3.256 3.035 ( 6.867 6.867 -1.821) 9.880 3.100 ( 2.323 2.323 -5.679) 6.560 3.283 ( 8.394 8.394 7.889) 14.253 3.320 ( 3.370 3.370 3.538) 5.935 3.413 ( 3.419 3.419 -3.248) 5.825 3.455 ( -4.409 -4.409 3.671) 7.235 3.509 ( 3.640 3.640 -2.955) 5.936 3.519 ( -0.733 -0.733 -5.995) 6.084 3.695 ( 1.330 1.330 0.871) 2.073 3.703 ( 2.745 2.745 0.934) 3.993 3.744 ( -0.214 -0.214 2.063) 2.085 3.833 ( 1.985 1.985 3.213) 4.267 3.878 ( 0.900 0.900 4.708) 4.877 3.968 ( -1.474 -1.474 -1.193) 2.401 4.059 ( 1.124 1.124 1.624) 2.272 4.240 ( 0.058 0.058 -4.555) 4.556 4.281 ( -4.142 -4.142 -10.800) 12.287 4.813 ( -6.448 -6.448 8.395) 12.395 4.858 ( 2.197 2.197 5.685) 6.479 4.994 ( -3.806 -3.806 -3.455) 6.397 5.008 ( -0.584 -0.584 0.431) 0.931 5.224 ( 2.019 2.019 -0.773) 2.958 5.239 ( 0.945 0.945 -2.195) 2.570 5.350 ( 2.940 2.940 -1.354) 4.373 5.363 ( 1.565 1.565 -1.795) 2.850 5.415 ( 0.709 0.709 -3.792) 3.922 5.597 ( -2.385 -2.385 5.068) 6.088 8.800 ( 0.142 0.142 0.055) 0.208 8.808 ( 0.110 0.110 0.317) 0.353 8.821 ( -0.243 -0.243 -0.618) 0.707 8.900 ( -0.176 -0.176 1.227) 1.252 8.935 ( -2.004 -2.004 0.140) 2.838 9.047 ( 0.617 0.617 1.017) 1.340 9.071 ( -0.476 -0.476 -0.710) 0.979 9.084 ( 0.109 0.109 0.102) 0.185 9.369 ( 5.232 5.232 -1.115) 7.483 9.472 ( 0.954 0.954 -2.169) 2.554 9.490 ( 1.080 1.080 -2.820) 3.207 9.779 ( -4.797 -4.797 8.011) 10.498 9.854 ( 2.956 2.956 6.797) 7.980 9.957 ( 2.542 2.542 4.700) 5.917 10.015 ( -3.300 -3.300 -6.915) 8.342 10.016 ( -1.717 -1.717 -4.890) 5.460 10.035 ( -1.236 -1.236 3.585) 3.988 10.197 ( -6.578 -6.578 -2.597) 9.658 10.647 ( 5.449 5.449 -0.265) 7.711 10.737 ( 2.729 2.729 -6.176) 7.283 10.746 ( 2.727 2.727 -5.689) 6.873 10.814 ( 2.101 2.101 4.985) 5.803 10.863 ( 1.554 1.554 3.580) 4.201 10.951 ( 0.850 0.850 1.212) 1.707 10.992 ( -0.804 -0.804 1.312) 1.736 11.050 ( -3.202 -3.202 2.021) 4.959 11.063 ( -2.962 -2.962 -3.052) 5.183 11.131 ( -1.898 -1.898 -1.042) 2.880 11.150 ( -3.103 -3.103 0.660) 4.437 11.289 ( -3.782 -3.782 3.738) 6.525 11.361 ( 2.356 2.356 -0.048) 3.333 11.393 ( 1.834 1.834 -1.281) 2.892 11.399 ( 2.037 2.037 -0.976) 3.042 11.434 ( 0.273 0.273 -0.805) 0.892 11.484 ( -0.128 -0.128 1.122) 1.136 11.486 ( -0.328 -0.328 0.359) 0.587 ======================= Grid point 64 (9/20) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 0.660 0.660 0.660) 1.142 0.864 ( 1.229 1.229 1.229) 2.129 0.864 ( 1.229 1.229 1.229) 2.129 1.091 ( 8.347 8.347 8.347) 14.458 1.091 ( 8.347 8.347 8.347) 14.458 1.575 ( -1.103 -1.103 -1.103) 1.910 1.726 ( 0.216 0.216 0.216) 0.374 1.726 ( 0.216 0.216 0.216) 0.374 2.062 ( -4.525 -4.525 -4.525) 7.837 2.327 ( -3.214 -3.214 -3.214) 5.566 2.327 ( -3.214 -3.214 -3.214) 5.566 2.477 ( 14.090 14.090 14.090) 24.405 2.560 ( 0.907 0.907 0.907) 1.571 2.560 ( 0.907 0.907 0.907) 1.571 2.681 ( -6.356 -6.356 -6.356) 11.010 2.681 ( -6.356 -6.356 -6.356) 11.010 2.709 ( 0.555 0.555 0.555) 0.960 2.884 ( 4.265 4.265 4.265) 7.388 2.911 ( 1.308 1.308 1.308) 2.265 2.959 ( -4.207 -4.207 -4.207) 7.286 2.959 ( -4.207 -4.207 -4.207) 7.286 3.128 ( -7.023 -7.023 -7.023) 12.164 3.185 ( 0.294 0.294 0.294) 0.509 3.185 ( 0.294 0.294 0.294) 0.509 3.326 ( 0.716 0.716 0.716) 1.240 3.326 ( 0.716 0.716 0.716) 1.240 3.400 ( 2.900 2.900 2.900) 5.023 3.582 ( 2.461 2.461 2.461) 4.262 3.640 ( 1.457 1.457 1.457) 2.524 3.640 ( 1.457 1.457 1.457) 2.524 3.682 ( -1.039 -1.039 -1.039) 1.800 3.682 ( -1.039 -1.039 -1.039) 1.800 3.775 ( 1.048 1.048 1.048) 1.815 3.909 ( 0.558 0.558 0.558) 0.966 3.909 ( 0.558 0.558 0.558) 0.966 4.016 ( 0.954 0.954 0.954) 1.652 4.443 ( -1.777 -1.777 -1.777) 3.077 4.443 ( -1.777 -1.777 -1.777) 3.077 4.689 ( -5.366 -5.366 -5.366) 9.294 4.712 ( 3.689 3.689 3.689) 6.389 4.989 ( 2.114 2.114 2.114) 3.662 4.989 ( 2.114 2.114 2.114) 3.662 5.239 ( 1.011 1.011 1.011) 1.751 5.239 ( 1.011 1.011 1.011) 1.751 5.368 ( 2.687 2.687 2.687) 4.653 5.443 ( -2.420 -2.420 -2.420) 4.191 5.443 ( -2.420 -2.420 -2.420) 4.191 5.553 ( -1.313 -1.313 -1.313) 2.275 8.805 ( -0.174 -0.174 -0.174) 0.302 8.805 ( -0.174 -0.174 -0.174) 0.302 8.834 ( -0.193 -0.193 -0.193) 0.334 8.916 ( -0.506 -0.506 -0.506) 0.877 8.916 ( -0.506 -0.506 -0.506) 0.877 9.016 ( 1.233 1.233 1.233) 2.136 9.088 ( -0.800 -0.800 -0.800) 1.385 9.088 ( -0.800 -0.800 -0.800) 1.385 9.363 ( 1.805 1.805 1.805) 3.127 9.524 ( 0.952 0.952 0.952) 1.649 9.567 ( 0.889 0.889 0.889) 1.539 9.567 ( 0.889 0.889 0.889) 1.539 9.660 ( 4.776 4.776 4.776) 8.272 9.869 ( 3.953 3.953 3.953) 6.847 9.869 ( 3.953 3.953 3.953) 6.847 10.205 ( -6.563 -6.563 -6.563) 11.367 10.205 ( -6.563 -6.563 -6.563) 11.367 10.365 ( -6.605 -6.605 -6.605) 11.441 10.639 ( 3.402 3.402 3.402) 5.892 10.639 ( 3.402 3.402 3.402) 5.892 10.700 ( 4.123 4.123 4.123) 7.141 10.890 ( -0.035 -0.035 -0.035) 0.061 10.890 ( -0.035 -0.035 -0.035) 0.061 10.945 ( -0.983 -0.983 -0.983) 1.703 10.997 ( -0.237 -0.237 -0.237) 0.410 11.002 ( -0.882 -0.882 -0.882) 1.527 11.002 ( -0.882 -0.882 -0.882) 1.527 11.218 ( -1.170 -1.170 -1.170) 2.027 11.218 ( -1.170 -1.170 -1.170) 2.027 11.225 ( -2.562 -2.562 -2.562) 4.437 11.329 ( 2.553 2.553 2.553) 4.422 11.392 ( 1.308 1.308 1.308) 2.266 11.392 ( 1.308 1.308 1.308) 2.266 11.448 ( 0.099 0.099 0.099) 0.171 11.448 ( 0.099 0.099 0.099) 0.171 11.493 ( -0.377 -0.377 -0.377) 0.652 ======================= Grid point 65 (10/20) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( -0.755 1.367 1.367) 2.075 0.852 ( 0.301 -1.120 -1.120) 1.612 0.902 ( -3.225 0.645 0.645) 3.351 1.258 ( 3.398 3.462 3.462) 5.959 1.311 ( -1.588 6.173 6.173) 8.873 1.464 ( -3.581 -5.219 -5.219) 8.203 1.708 ( 6.189 0.101 0.101) 6.191 1.863 ( -7.345 6.974 6.974) 12.298 1.971 ( -7.403 -1.310 -1.310) 7.631 2.145 ( -7.296 -6.511 -6.511) 11.749 2.163 ( -10.974 -7.835 -7.835) 15.595 2.541 ( -0.670 -1.527 -1.527) 2.261 2.553 ( -1.014 -0.121 -0.121) 1.028 2.583 ( 1.897 -1.139 -1.139) 2.489 2.615 ( 0.616 1.508 1.508) 2.220 2.684 ( -1.679 2.436 2.436) 3.833 2.690 ( -0.213 -1.583 -1.583) 2.249 2.847 ( -3.651 -2.895 -2.895) 5.486 2.872 ( -3.465 -1.463 -1.463) 4.035 2.910 ( -6.567 -1.612 -1.612) 6.952 3.043 ( 4.361 0.061 0.061) 4.362 3.186 ( -0.424 1.526 1.526) 2.200 3.188 ( 13.602 9.582 9.582) 19.200 3.246 ( 1.157 3.247 3.247) 4.735 3.280 ( 3.885 -2.337 -2.337) 5.101 3.349 ( 5.192 0.039 0.039) 5.192 3.490 ( -4.625 2.451 2.451) 5.780 3.567 ( 6.184 -3.241 -3.241) 7.697 3.624 ( 4.902 -0.253 -0.253) 4.915 3.667 ( 0.538 0.352 0.352) 0.733 3.731 ( 3.769 3.165 3.165) 5.852 3.755 ( 0.070 3.806 3.806) 5.383 3.831 ( 3.867 2.731 2.731) 5.465 3.832 ( 6.384 -3.140 -3.140) 7.777 3.918 ( 3.720 -1.799 -1.799) 4.506 4.073 ( -3.789 2.733 2.733) 5.413 4.229 ( 6.233 -8.615 -8.615) 13.685 4.480 ( -10.532 0.848 0.848) 10.600 4.596 ( -11.685 -1.188 -1.188) 11.806 4.822 ( 1.645 3.845 3.845) 5.681 4.974 ( -1.794 -2.839 -2.839) 4.397 5.016 ( -4.675 0.273 0.273) 4.691 5.250 ( 1.875 0.220 0.220) 1.901 5.257 ( 1.354 0.104 0.104) 1.362 5.387 ( 2.868 -0.345 -0.345) 2.909 5.421 ( 0.429 0.064 0.064) 0.439 5.424 ( 0.444 0.202 0.202) 0.528 5.537 ( 0.764 0.161 0.161) 0.797 8.799 ( 0.743 -0.109 -0.109) 0.759 8.808 ( 0.054 0.250 0.250) 0.358 8.824 ( -0.059 -0.419 -0.419) 0.595 8.890 ( 0.129 -0.481 -0.481) 0.692 8.920 ( -2.932 0.116 0.116) 2.937 9.043 ( 1.464 0.488 0.488) 1.619 9.076 ( 0.528 -0.083 -0.083) 0.541 9.082 ( -0.694 0.071 0.071) 0.702 9.412 ( 5.302 1.843 1.843) 5.907 9.487 ( 4.407 -2.258 -2.258) 5.443 9.599 ( -1.103 1.233 1.233) 2.064 9.618 ( -4.356 1.160 1.160) 4.654 9.806 ( 2.155 5.139 5.139) 7.580 9.958 ( 1.358 0.977 0.977) 1.937 9.988 ( -0.498 5.305 5.305) 7.519 10.031 ( -3.026 -5.199 -5.199) 7.950 10.054 ( -5.090 -3.011 -3.011) 6.636 10.171 ( -5.006 -6.941 -6.941) 11.019 10.718 ( 5.730 3.147 3.147) 7.255 10.749 ( 4.827 3.060 3.060) 6.483 10.815 ( 4.921 -3.244 -3.244) 6.728 10.834 ( 1.888 3.739 3.739) 5.615 10.896 ( 0.986 -1.244 -1.244) 2.017 10.929 ( -0.074 -0.380 -0.380) 0.543 10.932 ( 1.681 0.616 0.616) 1.893 11.016 ( -1.936 -1.528 -1.528) 2.901 11.032 ( -6.702 1.085 1.085) 6.875 11.127 ( -2.700 -2.171 -2.171) 4.089 11.178 ( -4.392 -1.304 -1.304) 4.764 11.197 ( -4.629 -0.716 -0.716) 4.738 11.378 ( 3.478 0.810 0.810) 3.662 11.415 ( 2.344 0.529 0.529) 2.461 11.427 ( 0.740 1.069 1.069) 1.683 11.449 ( 0.964 0.044 0.044) 0.966 11.461 ( 0.490 -0.202 -0.202) 0.568 11.483 ( -0.886 0.037 0.037) 0.888 ======================= Grid point 69 (11/20) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 21.526 0.000 0.000) 21.526 0.760 ( 21.526 0.000 0.000) 21.526 0.799 ( 4.182 0.000 0.000) 4.182 0.816 ( 7.797 0.000 0.000) 7.797 0.816 ( 7.797 0.000 0.000) 7.797 1.238 ( 35.191 0.000 0.000) 35.191 1.804 ( 3.954 0.000 0.000) 3.954 1.804 ( 3.954 0.000 0.000) 3.954 1.817 ( 7.300 0.000 0.000) 7.300 2.263 ( -1.836 -0.000 -0.000) 1.836 2.337 ( -0.679 -0.000 -0.000) 0.679 2.381 ( 2.182 0.000 0.000) 2.182 2.484 ( -0.268 -0.000 -0.000) 0.268 2.484 ( -0.268 -0.000 -0.000) 0.268 2.627 ( 6.004 0.000 0.000) 6.004 2.869 ( -1.874 -0.000 -0.000) 1.874 2.869 ( -1.874 -0.000 -0.000) 1.874 2.998 ( -4.974 -0.000 -0.000) 4.974 2.998 ( -4.974 -0.000 -0.000) 4.974 3.018 ( 7.891 0.000 0.000) 7.891 3.077 ( -0.792 -0.000 -0.000) 0.792 3.181 ( -12.442 -0.000 -0.000) 12.442 3.293 ( -2.953 -0.000 -0.000) 2.953 3.293 ( -2.953 -0.000 -0.000) 2.953 3.325 ( -11.953 -0.000 -0.000) 11.953 3.334 ( -14.358 -0.000 -0.000) 14.358 3.488 ( -8.676 -0.000 -0.000) 8.676 3.488 ( -8.676 -0.000 -0.000) 8.676 3.570 ( 1.307 0.000 0.000) 1.307 3.651 ( -0.935 -0.000 -0.000) 0.935 3.651 ( -0.935 -0.000 -0.000) 0.935 3.728 ( -3.578 -0.000 -0.000) 3.578 3.856 ( 3.754 0.000 0.000) 3.754 3.900 ( 5.388 0.000 0.000) 5.388 3.928 ( 3.738 0.000 0.000) 3.738 3.928 ( 3.738 0.000 0.000) 3.738 4.339 ( -6.445 -0.000 -0.000) 6.445 4.597 ( 7.126 0.000 0.000) 7.126 4.597 ( 7.126 0.000 0.000) 7.126 4.776 ( 4.655 0.000 0.000) 4.655 4.780 ( -4.041 -0.000 -0.000) 4.041 4.962 ( 9.483 0.000 0.000) 9.483 5.183 ( 0.281 0.000 0.000) 0.281 5.183 ( 0.281 0.000 0.000) 0.281 5.268 ( 3.888 0.000 0.000) 3.888 5.564 ( -5.649 -0.000 -0.000) 5.649 5.564 ( -5.649 -0.000 -0.000) 5.649 5.608 ( -1.641 -0.000 -0.000) 1.641 8.824 ( -0.549 -0.000 -0.000) 0.549 8.824 ( -0.549 -0.000 -0.000) 0.549 8.829 ( -0.403 -0.000 -0.000) 0.403 8.912 ( -1.791 -0.000 -0.000) 1.791 8.954 ( 1.381 0.000 0.000) 1.381 8.954 ( 1.381 0.000 0.000) 1.381 9.198 ( -1.679 -0.000 -0.000) 1.679 9.198 ( -1.679 -0.000 -0.000) 1.679 9.199 ( -3.887 -0.000 -0.000) 3.887 9.404 ( 0.015 0.000 0.000) 0.015 9.500 ( -0.854 -0.000 -0.000) 0.854 9.590 ( 10.914 0.000 0.000) 10.914 9.590 ( 10.914 0.000 0.000) 10.914 9.612 ( 1.203 0.000 0.000) 1.203 9.787 ( 9.921 0.000 0.000) 9.921 10.385 ( -9.819 -0.000 -0.000) 9.819 10.457 ( -5.334 -0.000 -0.000) 5.334 10.497 ( -2.426 -0.000 -0.000) 2.426 10.586 ( -1.679 -0.000 -0.000) 1.679 10.598 ( 4.865 0.000 0.000) 4.865 10.639 ( -1.934 -0.000 -0.000) 1.934 10.823 ( -4.612 -0.000 -0.000) 4.612 10.823 ( -4.612 -0.000 -0.000) 4.612 10.964 ( -1.475 -0.000 -0.000) 1.475 10.964 ( -1.475 -0.000 -0.000) 1.475 11.093 ( 4.416 0.000 0.000) 4.416 11.183 ( 7.347 0.000 0.000) 7.347 11.184 ( 1.661 0.000 0.000) 1.661 11.184 ( 1.661 0.000 0.000) 1.661 11.214 ( 3.053 0.000 0.000) 3.053 11.321 ( -1.143 -0.000 -0.000) 1.143 11.321 ( -1.143 -0.000 -0.000) 1.143 11.329 ( 0.485 0.000 0.000) 0.485 11.478 ( -0.497 -0.000 -0.000) 0.497 11.478 ( -0.497 -0.000 -0.000) 0.497 11.481 ( -1.531 -0.000 -0.000) 1.531 ======================= Grid point 72 (12/20) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( -1.028 -1.028 -0.501) 1.538 0.836 ( -0.008 -0.008 1.538) 1.538 0.873 ( -1.801 -1.801 1.801) 3.119 1.327 ( -0.712 -0.712 0.712) 1.233 1.354 ( -1.809 -1.809 -1.725) 3.085 1.354 ( 0.547 0.547 2.987) 3.085 1.860 ( -4.397 -4.397 -4.274) 7.545 1.860 ( 1.384 1.384 7.287) 7.545 1.873 ( -1.538 -1.538 1.538) 2.664 1.990 ( -4.545 -4.545 1.785) 6.671 1.990 ( -2.705 -2.705 5.465) 6.671 2.527 ( -0.094 -0.094 -0.398) 0.420 2.527 ( 0.234 0.234 0.259) 0.420 2.607 ( 1.280 1.280 -1.280) 2.217 2.653 ( -1.799 -1.799 -1.257) 2.838 2.653 ( 0.238 0.238 2.818) 2.838 2.746 ( -1.863 -1.863 -4.104) 4.877 2.746 ( 2.115 2.115 3.852) 4.877 2.821 ( -2.064 -2.064 2.064) 3.575 2.852 ( -3.984 -3.984 3.984) 6.900 3.133 ( 1.716 1.716 -7.067) 7.472 3.133 ( 5.283 5.283 0.068) 7.472 3.254 ( 6.201 6.201 -6.201) 10.740 3.286 ( -4.787 -4.787 4.787) 8.292 3.406 ( -3.273 -3.273 -2.202) 5.126 3.406 ( 0.377 0.377 5.098) 5.126 3.524 ( 0.274 0.274 -9.180) 9.189 3.524 ( 6.212 6.212 2.695) 9.189 3.618 ( 2.245 2.245 -2.245) 3.888 3.710 ( -0.864 -0.864 0.864) 1.496 3.793 ( 2.644 2.644 -5.786) 6.889 3.793 ( 4.738 4.738 -1.597) 6.889 3.864 ( 0.055 0.055 -0.055) 0.096 3.915 ( -2.636 -2.636 -1.100) 3.886 3.915 ( -0.145 -0.145 3.881) 3.886 4.182 ( 4.612 4.612 -4.612) 7.988 4.219 ( -0.868 -0.868 -6.417) 6.534 4.219 ( 3.989 3.989 3.296) 6.534 4.541 ( -11.800 -11.800 11.800) 20.437 4.904 ( -2.146 -2.146 -2.810) 4.136 4.904 ( 1.158 1.158 3.799) 4.136 4.957 ( -1.955 -1.955 1.955) 3.387 5.267 ( 0.722 0.722 -0.891) 1.355 5.267 ( 0.835 0.835 -0.665) 1.355 5.412 ( 1.231 1.231 -1.679) 2.418 5.412 ( 1.529 1.529 -1.081) 2.418 5.438 ( 0.140 0.140 -0.140) 0.242 5.552 ( -0.635 -0.635 0.635) 1.100 8.807 ( 0.288 0.288 -0.288) 0.500 8.815 ( -0.152 -0.152 -0.469) 0.516 8.815 ( 0.262 0.262 0.359) 0.516 8.893 ( -0.848 -0.848 -0.016) 1.199 8.893 ( -0.272 -0.272 1.136) 1.199 9.067 ( 0.044 0.044 -1.152) 1.154 9.067 ( 0.783 0.783 0.325) 1.154 9.084 ( -0.254 -0.254 0.254) 0.440 9.503 ( 0.122 0.122 -3.339) 3.343 9.503 ( 2.267 2.267 0.950) 3.343 9.516 ( 3.536 3.536 -3.536) 6.125 9.645 ( -4.446 -4.446 4.446) 7.700 9.909 ( -2.450 -2.450 -3.282) 4.772 9.909 ( 1.371 1.371 4.360) 4.772 9.964 ( -1.551 -1.551 1.551) 2.687 10.030 ( -0.554 -0.554 -2.670) 2.783 10.030 ( 1.595 1.595 1.629) 2.783 10.051 ( -2.753 -2.753 2.753) 4.768 10.805 ( 4.308 4.308 -4.308) 7.461 10.822 ( 2.320 2.320 -4.718) 5.746 10.822 ( 3.918 3.918 -1.520) 5.746 10.873 ( -0.646 -0.646 -2.822) 2.967 10.873 ( 1.666 1.666 1.803) 2.967 10.953 ( -1.475 -1.475 1.475) 2.555 10.971 ( -3.361 -3.361 1.600) 5.015 10.971 ( -2.187 -2.187 3.948) 5.015 10.989 ( 0.304 0.304 -0.304) 0.527 11.089 ( -0.894 -0.894 -0.671) 1.431 11.089 ( 0.150 0.150 1.415) 1.431 11.170 ( -4.227 -4.227 4.227) 7.322 11.411 ( 1.078 1.078 -1.078) 1.867 11.441 ( 0.778 0.778 -1.805) 2.114 11.441 ( 1.463 1.463 -0.436) 2.114 11.445 ( 0.444 0.444 -0.444) 0.768 11.472 ( -0.746 -0.746 0.405) 1.131 11.472 ( -0.519 -0.519 0.860) 1.131 ======================= Grid point 77 (13/20) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 4.396 0.833 0.000) 4.475 0.865 ( 4.864 1.429 0.000) 5.070 0.899 ( 4.161 -2.258 0.000) 4.734 1.074 ( 18.180 -0.703 0.000) 18.194 1.127 ( 16.406 -6.984 0.000) 17.830 1.523 ( 1.448 -1.243 0.000) 1.908 1.810 ( 7.874 7.131 0.000) 10.623 1.899 ( 6.215 -3.766 0.000) 7.267 2.183 ( 17.079 -5.489 0.000) 17.940 2.226 ( 8.115 -1.473 0.000) 8.247 2.336 ( -0.682 -0.723 0.000) 0.994 2.386 ( -0.114 2.129 -0.000) 2.132 2.489 ( 0.330 -1.140 0.000) 1.187 2.536 ( 2.621 -6.380 0.000) 6.897 2.689 ( 0.724 2.185 -0.000) 2.302 2.773 ( -5.373 5.426 -0.000) 7.636 2.815 ( -5.928 5.033 -0.000) 7.777 2.858 ( -8.145 0.399 -0.000) 8.154 2.899 ( -5.411 0.517 -0.000) 5.436 2.996 ( -9.002 -1.062 -0.000) 9.064 3.032 ( -6.208 1.103 -0.000) 6.305 3.088 ( -4.365 0.671 -0.000) 4.416 3.151 ( -3.743 1.704 -0.000) 4.112 3.180 ( -5.176 -1.942 -0.000) 5.528 3.232 ( -5.916 -0.605 -0.000) 5.947 3.307 ( -5.541 -7.174 0.000) 9.065 3.430 ( 3.448 0.398 0.000) 3.471 3.438 ( 1.468 0.141 0.000) 1.474 3.605 ( 1.867 4.245 -0.000) 4.637 3.617 ( 1.826 0.036 0.000) 1.826 3.682 ( 2.596 -0.998 0.000) 2.781 3.708 ( -0.555 0.734 -0.000) 0.920 3.822 ( 1.395 5.378 -0.000) 5.556 3.912 ( 3.292 4.734 -0.000) 5.766 3.933 ( 1.776 4.287 -0.000) 4.640 4.045 ( 1.324 -5.978 0.000) 6.123 4.264 ( -7.117 -1.582 -0.000) 7.291 4.593 ( -3.855 4.013 -0.000) 5.565 4.694 ( 4.751 -1.725 0.000) 5.055 4.781 ( 1.334 -5.372 0.000) 5.535 4.885 ( 4.388 -5.206 0.000) 6.808 5.085 ( 8.921 2.522 0.000) 9.271 5.189 ( -0.359 -0.064 -0.000) 0.365 5.204 ( 0.813 -1.750 0.000) 1.929 5.298 ( -2.420 -1.928 -0.000) 3.094 5.458 ( -6.721 2.385 -0.000) 7.132 5.470 ( -5.519 0.724 -0.000) 5.566 5.600 ( 3.502 2.429 0.000) 4.262 8.807 ( -0.384 1.030 -0.000) 1.099 8.816 ( -0.196 0.236 -0.000) 0.306 8.829 ( -0.405 -0.279 -0.000) 0.492 8.895 ( -0.290 0.287 -0.000) 0.408 8.977 ( 1.679 -0.184 0.000) 1.689 8.985 ( 1.584 -1.176 0.000) 1.973 9.112 ( -1.112 3.245 -0.000) 3.431 9.161 ( -1.224 2.079 -0.000) 2.412 9.218 ( -2.219 -3.086 0.000) 3.801 9.435 ( -0.878 -3.755 0.000) 3.856 9.484 ( -1.359 -0.687 -0.000) 1.523 9.662 ( 3.517 -3.607 0.000) 5.038 9.745 ( 11.987 1.600 0.000) 12.094 9.773 ( 10.281 -2.716 0.000) 10.634 9.927 ( 8.995 -0.549 0.000) 9.012 10.207 ( -11.843 1.615 -0.000) 11.952 10.298 ( -11.097 3.984 -0.000) 11.790 10.497 ( -4.183 5.937 -0.000) 7.263 10.506 ( -0.579 -1.711 0.000) 1.806 10.662 ( 6.069 0.932 0.000) 6.140 10.700 ( 6.264 -2.749 0.000) 6.841 10.748 ( -6.076 -0.364 -0.000) 6.087 10.774 ( -6.021 -3.855 -0.000) 7.149 10.929 ( -0.385 2.856 -0.000) 2.882 10.992 ( -0.918 -4.728 0.000) 4.816 11.109 ( 4.431 4.970 -0.000) 6.658 11.186 ( 0.851 2.007 -0.000) 2.180 11.222 ( 0.528 -1.197 0.000) 1.308 11.246 ( 1.305 0.994 0.000) 1.641 11.261 ( -0.240 0.565 -0.000) 0.614 11.290 ( 1.879 -0.196 0.000) 1.890 11.316 ( -0.618 -2.311 0.000) 2.392 11.365 ( 1.133 -1.647 0.000) 1.999 11.448 ( -1.105 0.851 -0.000) 1.394 11.473 ( 0.367 0.605 -0.000) 0.707 11.482 ( -0.028 -0.532 0.000) 0.533 ======================= Grid point 85 (14/20) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 3.635 2.386 0.000) 4.348 0.895 ( 2.979 1.773 0.000) 3.467 0.961 ( 1.543 -0.697 0.000) 1.693 1.275 ( 8.571 0.086 0.000) 8.571 1.371 ( 5.718 -4.525 0.000) 7.292 1.483 ( -3.196 1.401 -0.000) 3.490 1.819 ( 11.435 10.981 0.000) 15.854 2.055 ( 5.435 -3.830 0.000) 6.649 2.167 ( 0.532 1.126 -0.000) 1.246 2.254 ( -3.383 4.550 -0.000) 5.669 2.344 ( -1.260 -0.643 -0.000) 1.414 2.484 ( 0.923 -1.403 0.000) 1.680 2.518 ( 0.636 -2.127 0.000) 2.220 2.594 ( -5.481 0.353 -0.000) 5.492 2.621 ( -6.169 1.945 -0.000) 6.469 2.673 ( 0.665 0.520 0.000) 0.844 2.778 ( -3.869 0.734 -0.000) 3.938 2.821 ( -8.068 0.050 -0.000) 8.068 2.870 ( 9.564 -7.629 0.000) 12.234 2.920 ( 1.523 -2.830 0.000) 3.214 2.982 ( -4.178 -4.519 0.000) 6.154 3.072 ( -4.363 -5.365 0.000) 6.915 3.106 ( 0.168 0.667 -0.000) 0.688 3.134 ( -4.851 -3.340 -0.000) 5.890 3.203 ( 3.682 4.358 -0.000) 5.705 3.300 ( -2.901 -1.992 -0.000) 3.519 3.460 ( 3.475 3.540 -0.000) 4.960 3.522 ( 2.114 1.871 0.000) 2.823 3.556 ( 0.929 0.328 0.000) 0.985 3.630 ( 0.620 3.997 -0.000) 4.044 3.686 ( 4.346 1.761 0.000) 4.689 3.726 ( 4.693 3.020 0.000) 5.581 3.796 ( -0.541 -0.322 -0.000) 0.630 3.877 ( 2.593 4.894 -0.000) 5.538 3.890 ( 1.686 4.399 -0.000) 4.711 4.105 ( -0.269 -1.798 0.000) 1.818 4.171 ( -4.384 1.398 -0.000) 4.601 4.506 ( -8.836 -5.966 -0.000) 10.662 4.765 ( 1.547 -1.451 0.000) 2.120 4.906 ( 6.544 -3.256 0.000) 7.309 5.005 ( 1.991 -3.147 0.000) 3.724 5.083 ( -3.707 2.373 -0.000) 4.401 5.189 ( 0.156 -1.271 0.000) 1.280 5.237 ( -0.434 -1.781 0.000) 1.833 5.283 ( -2.312 -1.760 -0.000) 2.905 5.331 ( -4.345 2.801 -0.000) 5.170 5.413 ( -3.273 -1.229 -0.000) 3.497 5.630 ( 6.900 4.996 0.000) 8.519 8.791 ( 0.116 0.798 -0.000) 0.806 8.814 ( 0.340 0.143 0.000) 0.369 8.824 ( -0.285 0.202 -0.000) 0.350 8.892 ( 0.801 0.828 -0.000) 1.152 9.002 ( 1.181 -0.162 0.000) 1.192 9.026 ( 1.882 -0.924 0.000) 2.097 9.070 ( -0.618 1.542 -0.000) 1.661 9.119 ( -0.457 1.664 -0.000) 1.726 9.227 ( -1.969 -2.415 0.000) 3.116 9.436 ( -1.141 0.083 -0.000) 1.144 9.507 ( -2.920 -4.987 0.000) 5.779 9.803 ( 4.424 -7.686 0.000) 8.868 9.855 ( 9.812 5.060 0.000) 11.039 9.916 ( 6.667 0.910 0.000) 6.729 10.032 ( -10.262 3.118 -0.000) 10.725 10.037 ( 0.483 -1.819 0.000) 1.882 10.131 ( 0.488 0.186 0.000) 0.523 10.311 ( -3.847 9.756 -0.000) 10.487 10.558 ( -0.103 -4.344 0.000) 4.345 10.663 ( -5.964 -0.715 -0.000) 6.007 10.719 ( -0.380 -1.705 0.000) 1.747 10.758 ( -0.362 -2.166 0.000) 2.196 10.847 ( 4.282 -1.348 0.000) 4.490 10.897 ( 3.239 0.213 0.000) 3.246 11.010 ( -2.624 1.957 -0.000) 3.273 11.102 ( 4.463 4.813 -0.000) 6.564 11.144 ( -2.418 -1.837 -0.000) 3.037 11.190 ( -4.483 -0.320 -0.000) 4.495 11.245 ( 1.103 0.858 0.000) 1.397 11.269 ( 1.420 0.442 0.000) 1.487 11.335 ( 1.471 -1.264 0.000) 1.939 11.349 ( 0.303 -1.158 0.000) 1.197 11.383 ( 0.298 0.278 0.000) 0.408 11.427 ( -0.630 0.383 -0.000) 0.738 11.469 ( 0.970 1.165 -0.000) 1.516 11.497 ( 0.594 -0.411 0.000) 0.722 ======================= Grid point 86 (15/20) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 4.073 1.289 -1.289) 4.463 0.925 ( 2.967 1.025 -1.025) 3.302 0.944 ( 2.639 -0.046 0.046) 2.640 1.296 ( 9.356 -0.912 0.912) 9.445 1.307 ( 9.768 -1.165 1.165) 9.906 1.494 ( -3.336 1.095 -1.095) 3.678 1.946 ( 8.454 1.419 -1.419) 8.689 1.966 ( 11.399 1.740 -1.740) 11.662 2.167 ( 0.247 5.356 -5.356) 7.579 2.289 ( -5.074 4.657 -4.657) 8.314 2.325 ( -1.498 0.581 -0.581) 1.709 2.469 ( 2.652 -1.946 1.946) 3.822 2.522 ( -0.439 -2.106 2.106) 3.010 2.605 ( -7.964 2.612 -2.612) 8.779 2.644 ( -6.073 0.440 -0.440) 6.105 2.689 ( 2.367 -0.143 0.143) 2.375 2.737 ( -4.149 2.813 -2.813) 5.748 2.807 ( 9.822 -5.832 5.832) 12.826 2.853 ( -0.565 -1.224 1.224) 1.820 2.875 ( -9.682 -2.987 2.987) 10.563 2.969 ( -7.199 -1.904 1.904) 7.687 3.016 ( -5.861 -5.624 5.624) 9.879 3.077 ( -3.868 4.278 -4.278) 7.180 3.122 ( 2.160 -1.509 1.509) 3.036 3.252 ( 3.461 -0.004 0.004) 3.461 3.292 ( -3.206 -4.617 4.617) 7.274 3.488 ( 5.180 1.412 -1.412) 5.551 3.513 ( 7.150 0.372 -0.372) 7.170 3.601 ( 0.455 3.734 -3.734) 5.299 3.639 ( 2.899 -0.799 0.799) 3.111 3.734 ( 3.678 -1.117 1.117) 4.002 3.764 ( 0.296 6.263 -6.263) 8.862 3.781 ( 4.800 -1.212 1.212) 5.097 3.909 ( 1.279 2.138 -2.138) 3.284 4.002 ( -0.555 0.561 -0.561) 0.968 4.029 ( -0.046 -1.605 1.605) 2.271 4.201 ( -4.909 -2.581 2.581) 6.117 4.426 ( -9.736 5.944 -5.944) 12.863 4.780 ( 3.450 -3.090 3.090) 5.568 4.841 ( 2.259 -3.910 3.910) 5.974 4.967 ( 3.722 -2.637 2.637) 5.269 5.110 ( -3.556 3.861 -3.861) 6.516 5.192 ( 0.307 0.130 -0.130) 0.358 5.211 ( -2.187 -1.188 1.188) 2.758 5.273 ( -0.597 -2.270 2.270) 3.266 5.363 ( -3.633 1.354 -1.354) 4.107 5.401 ( -4.641 -0.515 0.515) 4.698 5.669 ( 7.349 2.347 -2.347) 8.064 8.803 ( 0.015 0.375 -0.375) 0.531 8.811 ( 0.146 0.240 -0.240) 0.369 8.825 ( -0.400 -0.047 0.047) 0.406 8.905 ( 1.856 0.312 -0.312) 1.908 8.985 ( 1.246 1.185 -1.185) 2.089 9.023 ( 1.794 -1.161 1.161) 2.432 9.093 ( -0.766 0.878 -0.878) 1.460 9.111 ( -0.857 2.549 -2.549) 3.706 9.237 ( -1.455 -3.934 3.934) 5.751 9.440 ( -1.502 -2.270 2.270) 3.545 9.458 ( -1.985 -0.159 0.159) 1.997 9.733 ( 2.611 -4.777 4.777) 7.243 9.894 ( 11.165 3.139 -3.139) 12.015 9.930 ( 10.813 0.317 -0.317) 10.823 10.024 ( 0.967 -0.226 0.226) 1.018 10.048 ( -8.817 0.405 -0.405) 8.836 10.133 ( -5.157 2.843 -2.843) 6.539 10.386 ( -4.162 6.260 -6.260) 9.783 10.528 ( 0.166 -2.903 2.903) 4.109 10.676 ( -6.191 -1.486 1.486) 6.538 10.681 ( -6.161 -1.736 1.736) 6.632 10.768 ( 6.191 -0.996 0.996) 6.349 10.810 ( 6.562 -1.742 1.742) 7.010 10.942 ( -0.296 -0.042 0.042) 0.301 10.982 ( 0.168 -1.551 1.551) 2.199 11.138 ( 1.079 2.919 -2.919) 4.267 11.142 ( -3.781 2.567 -2.567) 5.242 11.183 ( -1.113 1.653 -1.653) 2.589 11.228 ( 0.901 2.242 -2.242) 3.297 11.297 ( 1.315 -1.859 1.859) 2.939 11.319 ( 0.015 -1.815 1.815) 2.568 11.337 ( -0.308 -2.228 2.228) 3.165 11.388 ( 2.510 1.519 -1.519) 3.303 11.432 ( -0.669 0.120 -0.120) 0.690 11.484 ( 1.244 0.013 -0.013) 1.244 11.489 ( 0.537 -0.091 0.091) 0.552 ======================= Grid point 92 (16/20) ======================= q-point: (-0.43 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 2.287 2.287 -1.083) 3.411 0.927 ( 2.565 2.565 -0.996) 3.762 0.965 ( 0.723 0.723 -1.161) 1.547 1.363 ( 3.253 3.253 0.955) 4.699 1.405 ( 0.383 0.383 -0.896) 1.047 1.439 ( 0.120 0.120 -2.271) 2.277 2.002 ( 10.311 10.311 1.287) 14.638 2.082 ( 2.806 2.806 -3.012) 4.982 2.117 ( 1.170 1.170 -5.512) 5.755 2.201 ( 1.544 1.544 -4.540) 5.038 2.275 ( 0.250 0.250 -7.234) 7.243 2.484 ( -0.485 -0.485 0.204) 0.716 2.513 ( -3.138 -3.138 -1.542) 4.698 2.549 ( -0.676 -0.676 2.207) 2.406 2.604 ( -2.954 -2.954 9.761) 10.618 2.675 ( -0.626 -0.626 0.093) 0.890 2.725 ( -6.177 -6.177 0.598) 8.756 2.739 ( -1.445 -1.445 2.066) 2.907 2.862 ( -7.760 -7.760 -4.331) 11.798 2.949 ( 0.455 0.455 1.316) 1.465 2.952 ( -0.087 -0.087 1.903) 1.907 3.004 ( -0.553 -0.553 -3.636) 3.719 3.018 ( -4.184 -4.184 1.810) 6.188 3.264 ( 3.388 3.388 3.746) 6.082 3.277 ( 1.417 1.417 1.977) 2.815 3.322 ( 0.251 0.251 6.013) 6.023 3.465 ( 1.417 1.417 -1.784) 2.683 3.527 ( 1.372 1.372 -4.902) 5.272 3.630 ( 5.962 5.962 -5.902) 10.291 3.649 ( 3.875 3.875 6.725) 8.675 3.733 ( 1.227 1.227 -1.289) 2.162 3.770 ( 0.771 0.771 -0.101) 1.096 3.829 ( 0.875 0.875 2.071) 2.412 3.927 ( 2.191 2.191 1.309) 3.364 3.931 ( 3.521 3.521 2.799) 5.712 4.094 ( -1.898 -1.898 -1.811) 3.238 4.143 ( 0.604 0.604 2.779) 2.907 4.299 ( -7.461 -7.461 -9.963) 14.511 4.830 ( 0.344 0.344 6.905) 6.922 4.963 ( -4.213 -4.213 -1.727) 6.203 4.966 ( 0.556 0.556 -2.218) 2.354 5.028 ( 0.065 0.065 -0.039) 0.099 5.174 ( -2.693 -2.693 1.889) 4.251 5.193 ( -2.723 -2.723 -0.539) 3.889 5.316 ( 0.533 0.533 1.580) 1.750 5.319 ( 0.748 0.748 1.705) 2.007 5.369 ( -1.900 -1.900 -1.066) 2.890 5.708 ( 5.516 5.516 -2.153) 8.092 8.798 ( 0.477 0.477 0.258) 0.723 8.814 ( 0.037 0.037 -0.289) 0.294 8.819 ( -0.060 -0.060 -0.297) 0.308 8.921 ( 2.366 2.366 0.757) 3.431 8.983 ( 0.533 0.533 -3.698) 3.774 9.056 ( 0.969 0.969 0.279) 1.399 9.066 ( -0.022 -0.022 0.761) 0.762 9.090 ( -0.085 -0.085 -2.173) 2.176 9.259 ( -2.163 -2.163 5.902) 6.648 9.431 ( -0.718 -0.718 1.138) 1.525 9.458 ( -3.052 -3.052 -0.492) 4.345 9.843 ( -3.016 -3.016 3.672) 5.628 9.916 ( -3.619 -3.619 0.673) 5.162 9.954 ( 7.543 7.543 -3.855) 11.342 9.970 ( -4.427 -4.427 -0.906) 6.327 10.032 ( 6.956 6.956 1.306) 9.923 10.153 ( 2.482 2.482 -5.938) 6.898 10.269 ( 3.249 3.249 -3.364) 5.695 10.571 ( -2.195 -2.195 3.215) 4.469 10.614 ( -3.033 -3.033 2.761) 5.101 10.656 ( -5.136 -5.136 0.375) 7.274 10.830 ( 2.952 2.952 3.109) 5.205 10.887 ( 1.061 1.061 -0.171) 1.510 10.961 ( 0.732 0.732 1.241) 1.616 10.987 ( 1.269 1.269 2.104) 2.765 11.080 ( -2.046 -2.046 -3.810) 4.784 11.086 ( -2.452 -2.452 -3.911) 5.227 11.173 ( 3.634 3.634 -0.124) 5.141 11.224 ( 1.397 1.397 -3.812) 4.293 11.316 ( -0.225 -0.225 3.107) 3.123 11.342 ( -1.919 -1.919 1.753) 3.231 11.346 ( -2.052 -2.052 1.473) 3.254 11.391 ( 2.883 2.883 -2.701) 4.890 11.428 ( 0.456 0.456 0.001) 0.645 11.489 ( 0.790 0.790 0.582) 1.261 11.500 ( 0.193 0.193 -0.365) 0.456 ======================= Grid point 137 (17/20) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 3.569 0.000 0.000) 3.569 0.938 ( 3.622 0.000 0.000) 3.622 0.938 ( 3.622 0.000 0.000) 3.622 1.283 ( 11.168 0.000 0.000) 11.168 1.283 ( 11.168 0.000 0.000) 11.168 1.509 ( -2.412 -0.000 -0.000) 2.412 1.970 ( 7.983 0.000 0.000) 7.983 1.970 ( 7.983 0.000 0.000) 7.983 2.256 ( 0.555 0.000 0.000) 0.555 2.320 ( -0.419 -0.000 -0.000) 0.419 2.372 ( -3.102 -0.000 -0.000) 3.102 2.472 ( -0.950 -0.000 -0.000) 0.950 2.472 ( -0.950 -0.000 -0.000) 0.950 2.599 ( 30.462 0.000 0.000) 30.462 2.701 ( -11.773 -0.000 -0.000) 11.773 2.701 ( -11.773 -0.000 -0.000) 11.773 2.754 ( -1.095 -0.000 -0.000) 1.095 2.765 ( -13.535 -0.000 -0.000) 13.535 2.802 ( -5.220 -0.000 -0.000) 5.220 2.802 ( -5.220 -0.000 -0.000) 5.220 2.904 ( -7.165 -0.000 -0.000) 7.165 2.934 ( -7.050 -0.000 -0.000) 7.050 3.145 ( -4.055 -0.000 -0.000) 4.055 3.145 ( -4.055 -0.000 -0.000) 4.055 3.195 ( 3.961 0.000 0.000) 3.961 3.264 ( 6.547 0.000 0.000) 6.547 3.503 ( 7.370 0.000 0.000) 7.370 3.503 ( 7.370 0.000 0.000) 7.370 3.670 ( 1.682 0.000 0.000) 1.682 3.687 ( 2.392 0.000 0.000) 2.392 3.687 ( 2.392 0.000 0.000) 2.392 3.772 ( 8.514 0.000 0.000) 8.514 3.917 ( 1.080 0.000 0.000) 1.080 3.966 ( -0.367 -0.000 -0.000) 0.367 3.976 ( -0.280 -0.000 -0.000) 0.280 3.976 ( -0.280 -0.000 -0.000) 0.280 4.144 ( -6.638 -0.000 -0.000) 6.638 4.557 ( -10.196 -0.000 -0.000) 10.196 4.726 ( 1.585 0.000 0.000) 1.585 4.726 ( 1.585 0.000 0.000) 1.585 4.920 ( 5.220 0.000 0.000) 5.220 5.178 ( -7.228 -0.000 -0.000) 7.228 5.191 ( -1.239 -0.000 -0.000) 1.239 5.191 ( -1.239 -0.000 -0.000) 1.239 5.241 ( 4.850 0.000 0.000) 4.850 5.390 ( -4.537 -0.000 -0.000) 4.537 5.390 ( -4.537 -0.000 -0.000) 4.537 5.706 ( 7.860 0.000 0.000) 7.860 8.815 ( -0.065 -0.000 -0.000) 0.065 8.815 ( -0.065 -0.000 -0.000) 0.065 8.818 ( -0.295 -0.000 -0.000) 0.295 8.914 ( 2.689 0.000 0.000) 2.689 9.000 ( 1.704 0.000 0.000) 1.704 9.000 ( 1.704 0.000 0.000) 1.704 9.119 ( -1.978 -0.000 -0.000) 1.978 9.168 ( -0.621 -0.000 -0.000) 0.621 9.168 ( -0.621 -0.000 -0.000) 0.621 9.395 ( -0.843 -0.000 -0.000) 0.843 9.457 ( -2.174 -0.000 -0.000) 2.174 9.654 ( 1.554 0.000 0.000) 1.554 9.942 ( 13.274 0.000 0.000) 13.274 9.942 ( 13.274 0.000 0.000) 13.274 10.018 ( 1.632 0.000 0.000) 1.632 10.048 ( -11.285 -0.000 -0.000) 11.285 10.173 ( -7.215 -0.000 -0.000) 7.215 10.488 ( 0.242 0.000 0.000) 0.242 10.488 ( -4.490 -0.000 -0.000) 4.490 10.656 ( -6.304 -0.000 -0.000) 6.304 10.656 ( -6.304 -0.000 -0.000) 6.304 10.759 ( 6.751 0.000 0.000) 6.751 10.783 ( 7.249 0.000 0.000) 7.249 10.942 ( -0.383 -0.000 -0.000) 0.383 10.942 ( -0.383 -0.000 -0.000) 0.383 11.189 ( -3.823 -0.000 -0.000) 3.823 11.189 ( -3.823 -0.000 -0.000) 3.823 11.214 ( 3.698 0.000 0.000) 3.698 11.267 ( -0.110 -0.000 -0.000) 0.110 11.267 ( -0.110 -0.000 -0.000) 0.110 11.275 ( -0.337 -0.000 -0.000) 0.337 11.295 ( 1.500 0.000 0.000) 1.500 11.408 ( 4.402 0.000 0.000) 4.402 11.435 ( -0.613 -0.000 -0.000) 0.613 11.486 ( 0.795 0.000 0.000) 0.795 11.486 ( 0.795 0.000 0.000) 0.795 ======================= Grid point 144 (18/20) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( 2.555 1.014 0.000) 2.749 0.964 ( 1.965 1.492 0.000) 2.468 0.976 ( 1.229 -0.087 0.000) 1.232 1.385 ( 4.858 1.082 0.000) 4.977 1.402 ( 3.888 -1.078 0.000) 4.034 1.466 ( -1.987 1.018 -0.000) 2.233 2.084 ( 10.139 1.364 0.000) 10.231 2.101 ( 6.501 -1.430 0.000) 6.657 2.216 ( -0.137 5.724 -0.000) 5.726 2.266 ( -3.219 3.033 -0.000) 4.423 2.308 ( -2.310 -0.094 -0.000) 2.312 2.454 ( -5.649 -2.524 -0.000) 6.187 2.468 ( -2.813 -3.758 0.000) 4.695 2.514 ( -7.194 0.461 -0.000) 7.209 2.527 ( -5.646 2.041 -0.000) 6.003 2.638 ( -9.522 -6.570 -0.000) 11.569 2.675 ( -6.121 -1.203 -0.000) 6.239 2.712 ( -4.939 0.499 -0.000) 4.964 2.773 ( -4.670 -3.943 -0.000) 6.112 2.871 ( -4.523 -7.066 0.000) 8.390 2.954 ( 5.063 -0.439 0.000) 5.082 2.996 ( 7.852 3.353 0.000) 8.538 3.073 ( -1.992 3.538 -0.000) 4.061 3.194 ( 8.936 -7.825 0.000) 11.878 3.295 ( 10.883 1.707 0.000) 11.016 3.309 ( 2.581 2.619 -0.000) 3.677 3.596 ( 5.231 5.456 -0.000) 7.558 3.612 ( 5.505 2.047 0.000) 5.873 3.640 ( 2.354 7.377 -0.000) 7.743 3.692 ( 5.102 -0.903 0.000) 5.182 3.748 ( 1.548 -2.189 0.000) 2.680 3.836 ( 1.513 7.525 -0.000) 7.676 3.848 ( 1.687 3.338 -0.000) 3.740 3.943 ( 0.059 1.741 -0.000) 1.742 3.957 ( 2.880 2.506 0.000) 3.818 4.043 ( -0.018 -5.445 0.000) 5.445 4.112 ( -3.008 -4.046 0.000) 5.042 4.353 ( -9.921 3.875 -0.000) 10.651 4.745 ( -0.848 -1.901 0.000) 2.081 4.827 ( -0.219 -10.826 0.000) 10.829 5.004 ( 0.244 -1.194 0.000) 1.219 5.013 ( -8.462 0.166 -0.000) 8.464 5.141 ( -4.841 0.120 -0.000) 4.842 5.161 ( -4.622 -2.225 -0.000) 5.130 5.311 ( 4.436 0.804 0.000) 4.508 5.347 ( 0.250 2.219 -0.000) 2.233 5.366 ( -0.410 -0.442 0.000) 0.603 5.791 ( 6.931 3.413 0.000) 7.726 8.807 ( 0.313 0.749 -0.000) 0.811 8.816 ( 0.045 -0.081 0.000) 0.093 8.820 ( -0.107 -0.176 0.000) 0.206 8.951 ( 4.052 2.378 0.000) 4.698 9.020 ( 1.203 0.236 0.000) 1.225 9.035 ( 1.802 -1.472 0.000) 2.327 9.084 ( -0.699 1.804 -0.000) 1.934 9.142 ( -0.156 1.941 -0.000) 1.947 9.174 ( -1.064 -1.573 0.000) 1.899 9.403 ( -1.334 -2.622 0.000) 2.942 9.426 ( -2.667 -0.857 -0.000) 2.802 9.722 ( 1.192 -6.453 0.000) 6.562 9.904 ( -10.596 0.692 -0.000) 10.618 9.927 ( -7.832 -2.279 -0.000) 8.157 10.081 ( 10.846 5.265 0.000) 12.056 10.095 ( 9.704 3.622 0.000) 10.357 10.198 ( 6.925 -0.796 0.000) 6.971 10.380 ( -3.219 6.290 -0.000) 7.066 10.510 ( 0.158 -2.514 0.000) 2.519 10.577 ( -5.059 -0.346 -0.000) 5.070 10.596 ( -5.107 -2.951 -0.000) 5.898 10.838 ( 5.045 1.614 0.000) 5.297 10.891 ( 5.098 -1.470 0.000) 5.305 10.934 ( 1.307 0.168 0.000) 1.318 10.975 ( -0.253 -3.213 0.000) 3.223 11.090 ( -5.162 1.861 -0.000) 5.488 11.109 ( -6.069 0.222 -0.000) 6.073 11.224 ( 2.948 3.283 -0.000) 4.413 11.270 ( 0.880 0.296 0.000) 0.928 11.283 ( -0.391 -1.107 0.000) 1.174 11.296 ( 0.104 -1.729 0.000) 1.732 11.304 ( -1.987 -1.738 -0.000) 2.640 11.441 ( 1.601 0.838 0.000) 1.807 11.447 ( 2.991 1.964 0.000) 3.578 11.493 ( 0.761 0.503 0.000) 0.912 11.501 ( 0.659 -0.341 0.000) 0.742 ======================= Grid point 152 (19/20) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 0.811 0.811 -1.377) 1.792 0.972 ( 1.188 1.188 -0.622) 1.792 0.983 ( 0.389 0.389 -0.389) 0.675 1.424 ( 0.720 0.720 -1.321) 1.668 1.424 ( 1.121 1.121 -0.520) 1.668 1.448 ( 0.246 0.246 -0.246) 0.426 2.156 ( 1.526 1.526 -2.263) 3.128 2.156 ( 2.018 2.018 -1.281) 3.128 2.177 ( 4.103 4.103 -4.103) 7.107 2.281 ( -0.220 -0.220 -3.280) 3.295 2.281 ( 2.113 2.113 1.387) 3.295 2.410 ( -8.059 -8.059 8.059) 13.959 2.432 ( -3.579 -3.579 2.343) 5.578 2.432 ( -2.755 -2.755 3.991) 5.578 2.530 ( -1.170 -1.170 1.170) 2.026 2.574 ( -5.166 -5.166 3.263) 8.002 2.574 ( -3.898 -3.898 5.801) 8.002 2.717 ( -0.965 -0.965 -1.722) 2.198 2.717 ( 0.827 0.827 1.861) 2.198 2.855 ( -5.208 -5.208 5.208) 9.020 3.017 ( 2.523 2.523 -3.191) 4.787 3.017 ( 2.968 2.968 -2.300) 4.787 3.040 ( 1.607 1.607 -1.607) 2.784 3.298 ( -0.650 -0.650 -2.818) 2.965 3.298 ( 1.662 1.662 1.807) 2.965 3.517 ( 2.305 2.305 -14.345) 14.711 3.517 ( 10.332 10.332 1.708) 14.711 3.623 ( 4.327 4.327 -4.327) 7.495 3.742 ( 0.378 0.378 -2.730) 2.782 3.742 ( 1.946 1.946 0.406) 2.782 3.759 ( -0.818 -0.818 0.818) 1.416 3.814 ( 5.600 5.600 -5.600) 9.700 3.833 ( -0.363 -0.363 0.363) 0.629 3.969 ( -0.950 -0.950 -1.514) 2.024 3.969 ( 0.692 0.692 1.772) 2.024 4.108 ( -3.294 -3.294 2.270) 5.182 4.108 ( -2.611 -2.611 3.635) 5.182 4.186 ( 4.732 4.732 -4.732) 8.196 4.806 ( -5.775 -5.775 0.809) 8.207 4.806 ( -2.464 -2.464 7.431) 8.207 4.875 ( -4.979 -4.979 4.979) 8.624 5.047 ( 0.404 0.404 -0.404) 0.700 5.106 ( -2.595 -2.595 1.408) 3.931 5.106 ( -1.804 -1.804 2.991) 3.931 5.354 ( 0.898 0.898 -1.535) 1.992 5.354 ( 1.322 1.322 -0.685) 1.992 5.356 ( 1.056 1.056 -1.056) 1.828 5.842 ( 3.714 3.714 -3.714) 6.433 8.809 ( 0.312 0.312 -0.312) 0.540 8.818 ( -0.040 -0.040 -0.205) 0.213 8.818 ( 0.124 0.124 0.121) 0.213 9.004 ( 1.010 1.010 -3.503) 3.784 9.004 ( 2.672 2.672 -0.179) 3.784 9.059 ( -0.613 -0.613 0.613) 1.061 9.095 ( 0.577 0.577 -3.116) 3.221 9.095 ( 2.269 2.269 0.269) 3.221 9.199 ( -2.115 -2.115 2.115) 3.664 9.398 ( -1.674 -1.674 1.127) 2.622 9.398 ( -1.309 -1.309 1.857) 2.622 9.775 ( -5.428 -5.428 -0.292) 7.682 9.775 ( -1.615 -1.615 7.335) 7.682 9.867 ( -2.625 -2.625 2.625) 4.547 10.147 ( 5.840 5.840 -5.840) 10.116 10.226 ( 2.375 2.375 -7.177) 7.924 10.226 ( 5.576 5.576 -0.775) 7.924 10.336 ( 1.668 1.668 -1.668) 2.888 10.523 ( -1.415 -1.415 1.415) 2.450 10.545 ( -2.536 -2.536 1.494) 3.885 10.545 ( -1.841 -1.841 2.883) 3.885 10.900 ( 0.264 0.264 -2.761) 2.787 10.900 ( 1.929 1.929 0.568) 2.787 10.981 ( 0.026 0.026 -0.026) 0.046 11.004 ( -1.750 -1.750 1.750) 3.031 11.023 ( -1.030 -1.030 0.140) 1.464 11.023 ( -0.436 -0.436 1.327) 1.464 11.257 ( 0.695 0.695 -2.206) 2.415 11.257 ( 1.702 1.702 -0.191) 2.415 11.284 ( -1.700 -1.700 1.017) 2.610 11.284 ( -1.244 -1.244 1.927) 2.610 11.310 ( -0.590 -0.590 0.590) 1.022 11.456 ( 1.248 1.248 -1.248) 2.162 11.464 ( 2.021 2.021 -2.021) 3.500 11.504 ( 0.082 0.082 -0.341) 0.360 11.504 ( 0.255 0.255 0.005) 0.360 ======================= Grid point 208 (20/20) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 1.106 0.000 0.000) 1.106 0.988 ( 0.363 0.000 0.000) 0.363 0.988 ( 0.363 0.000 0.000) 0.363 1.435 ( 1.575 0.000 0.000) 1.575 1.435 ( 1.575 0.000 0.000) 1.575 1.451 ( -0.961 -0.000 -0.000) 0.961 2.186 ( 5.475 0.000 0.000) 5.475 2.186 ( 5.475 0.000 0.000) 5.475 2.231 ( -2.370 -0.000 -0.000) 2.370 2.270 ( 0.624 0.000 0.000) 0.624 2.302 ( -1.249 -0.000 -0.000) 1.249 2.332 ( -6.317 -0.000 -0.000) 6.317 2.332 ( -6.317 -0.000 -0.000) 6.317 2.371 ( -10.322 -0.000 -0.000) 10.322 2.502 ( -1.803 -0.000 -0.000) 1.803 2.502 ( -1.803 -0.000 -0.000) 1.803 2.530 ( -5.800 -0.000 -0.000) 5.800 2.737 ( -0.549 -0.000 -0.000) 0.549 2.737 ( -0.549 -0.000 -0.000) 0.549 2.749 ( -2.233 -0.000 -0.000) 2.233 3.032 ( 5.281 0.000 0.000) 5.281 3.078 ( -0.849 -0.000 -0.000) 0.849 3.078 ( -0.849 -0.000 -0.000) 0.849 3.269 ( 8.886 0.000 0.000) 8.886 3.342 ( -0.676 -0.000 -0.000) 0.676 3.558 ( 19.260 0.000 0.000) 19.260 3.715 ( 2.918 0.000 0.000) 2.918 3.715 ( 2.918 0.000 0.000) 2.918 3.729 ( 2.496 0.000 0.000) 2.496 3.755 ( 4.068 0.000 0.000) 4.068 3.755 ( 4.068 0.000 0.000) 4.068 3.838 ( -4.317 -0.000 -0.000) 4.317 3.936 ( 0.498 0.000 0.000) 0.498 3.947 ( -0.911 -0.000 -0.000) 0.911 3.947 ( -0.911 -0.000 -0.000) 0.911 4.014 ( -2.328 -0.000 -0.000) 2.328 4.046 ( 0.287 0.000 0.000) 0.287 4.318 ( -0.293 -0.000 -0.000) 0.293 4.709 ( -1.715 -0.000 -0.000) 1.715 4.709 ( -1.715 -0.000 -0.000) 1.715 4.820 ( -13.906 -0.000 -0.000) 13.906 5.037 ( 2.495 0.000 0.000) 2.495 5.081 ( -3.575 -0.000 -0.000) 3.575 5.081 ( -3.575 -0.000 -0.000) 3.575 5.367 ( 2.282 0.000 0.000) 2.282 5.375 ( 1.040 0.000 0.000) 1.040 5.375 ( 1.040 0.000 0.000) 1.040 5.897 ( 4.195 0.000 0.000) 4.195 8.817 ( 0.123 0.000 0.000) 0.123 8.817 ( 0.110 0.000 0.000) 0.110 8.817 ( 0.110 0.000 0.000) 0.110 9.032 ( 2.444 0.000 0.000) 2.444 9.038 ( 0.803 0.000 0.000) 0.803 9.038 ( 0.803 0.000 0.000) 0.803 9.113 ( 3.481 0.000 0.000) 3.481 9.157 ( -0.200 -0.000 -0.000) 0.200 9.157 ( -0.200 -0.000 -0.000) 0.200 9.358 ( -1.294 -0.000 -0.000) 1.294 9.380 ( -3.287 -0.000 -0.000) 3.287 9.685 ( 0.473 0.000 0.000) 0.473 9.754 ( -8.911 -0.000 -0.000) 8.911 9.829 ( -3.828 -0.000 -0.000) 3.828 10.263 ( 7.892 0.000 0.000) 7.892 10.263 ( 7.892 0.000 0.000) 7.892 10.267 ( 4.848 0.000 0.000) 4.848 10.378 ( -3.485 -0.000 -0.000) 3.485 10.494 ( 0.148 0.000 0.000) 0.148 10.517 ( -2.986 -0.000 -0.000) 2.986 10.517 ( -2.986 -0.000 -0.000) 2.986 10.920 ( 3.856 0.000 0.000) 3.856 10.940 ( 0.434 0.000 0.000) 0.434 10.940 ( 0.434 0.000 0.000) 0.434 10.953 ( 3.947 0.000 0.000) 3.947 11.028 ( -5.378 -0.000 -0.000) 5.378 11.028 ( -5.378 -0.000 -0.000) 5.378 11.244 ( -1.222 -0.000 -0.000) 1.222 11.251 ( -1.909 -0.000 -0.000) 1.909 11.291 ( 0.790 0.000 0.000) 0.790 11.292 ( 0.746 0.000 0.000) 0.746 11.292 ( 0.746 0.000 0.000) 0.746 11.477 ( 1.829 0.000 0.000) 1.829 11.496 ( 1.617 0.000 0.000) 1.617 11.505 ( 0.394 0.000 0.000) 0.394 11.505 ( 0.394 0.000 0.000) 0.394 =================== 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 3/28812 10.0 46.200 46.200 46.200 -0.000 -0.000 0.000 3/28812 20.0 18.813 18.813 18.813 -0.000 0.000 0.000 3/28812 30.0 10.297 10.297 10.297 -0.000 0.000 0.000 3/28812 40.0 6.818 6.818 6.818 -0.000 0.000 0.000 3/28812 50.0 5.080 5.080 5.080 -0.000 0.000 0.000 3/28812 60.0 4.068 4.068 4.068 -0.000 0.000 0.000 3/28812 70.0 3.413 3.413 3.413 -0.000 0.000 0.000 3/28812 80.0 2.956 2.956 2.956 -0.000 0.000 0.000 3/28812 90.0 2.620 2.620 2.620 -0.000 0.000 0.000 3/28812 100.0 2.362 2.362 2.362 -0.000 0.000 0.000 3/28812 110.0 2.157 2.157 2.157 -0.000 0.000 0.000 3/28812 120.0 1.990 1.990 1.990 -0.000 0.000 0.000 3/28812 130.0 1.850 1.850 1.850 -0.000 0.000 0.000 3/28812 140.0 1.731 1.731 1.731 -0.000 0.000 0.000 3/28812 150.0 1.628 1.628 1.628 -0.000 0.000 0.000 3/28812 160.0 1.538 1.538 1.538 -0.000 0.000 0.000 3/28812 170.0 1.458 1.458 1.458 -0.000 0.000 0.000 3/28812 180.0 1.386 1.386 1.386 -0.000 0.000 0.000 3/28812 190.0 1.322 1.322 1.322 -0.000 0.000 0.000 3/28812 200.0 1.263 1.263 1.263 -0.000 0.000 0.000 3/28812 210.0 1.210 1.210 1.210 -0.000 0.000 0.000 3/28812 220.0 1.161 1.161 1.161 -0.000 0.000 0.000 3/28812 230.0 1.116 1.116 1.116 -0.000 0.000 0.000 3/28812 240.0 1.074 1.074 1.074 -0.000 0.000 0.000 3/28812 250.0 1.035 1.035 1.035 -0.000 0.000 0.000 3/28812 260.0 0.999 0.999 0.999 -0.000 0.000 0.000 3/28812 270.0 0.966 0.966 0.966 -0.000 0.000 0.000 3/28812 280.0 0.934 0.934 0.934 -0.000 0.000 0.000 3/28812 290.0 0.905 0.905 0.905 -0.000 0.000 0.000 3/28812 300.0 0.877 0.877 0.877 -0.000 0.000 0.000 3/28812 310.0 0.851 0.851 0.851 -0.000 0.000 0.000 3/28812 320.0 0.827 0.827 0.827 -0.000 0.000 0.000 3/28812 330.0 0.804 0.804 0.804 -0.000 0.000 0.000 3/28812 340.0 0.782 0.782 0.782 -0.000 0.000 0.000 3/28812 350.0 0.761 0.761 0.761 -0.000 0.000 0.000 3/28812 360.0 0.741 0.741 0.741 -0.000 0.000 0.000 3/28812 370.0 0.722 0.722 0.722 -0.000 0.000 0.000 3/28812 380.0 0.705 0.705 0.705 -0.000 0.000 0.000 3/28812 390.0 0.688 0.688 0.688 -0.000 0.000 0.000 3/28812 400.0 0.672 0.672 0.672 -0.000 0.000 0.000 3/28812 410.0 0.656 0.656 0.656 -0.000 0.000 0.000 3/28812 420.0 0.641 0.641 0.641 -0.000 0.000 0.000 3/28812 430.0 0.627 0.627 0.627 -0.000 0.000 0.000 3/28812 440.0 0.614 0.614 0.614 -0.000 0.000 0.000 3/28812 450.0 0.601 0.601 0.601 -0.000 0.000 0.000 3/28812 460.0 0.588 0.588 0.588 -0.000 0.000 0.000 3/28812 470.0 0.576 0.576 0.576 -0.000 0.000 0.000 3/28812 480.0 0.565 0.565 0.565 -0.000 0.000 0.000 3/28812 490.0 0.554 0.554 0.554 -0.000 0.000 0.000 3/28812 500.0 0.543 0.543 0.543 -0.000 0.000 0.000 3/28812 510.0 0.533 0.533 0.533 -0.000 0.000 0.000 3/28812 520.0 0.523 0.523 0.523 -0.000 0.000 0.000 3/28812 530.0 0.514 0.514 0.514 -0.000 0.000 0.000 3/28812 540.0 0.505 0.505 0.505 -0.000 0.000 0.000 3/28812 550.0 0.496 0.496 0.496 -0.000 0.000 0.000 3/28812 560.0 0.487 0.487 0.487 -0.000 0.000 0.000 3/28812 570.0 0.479 0.479 0.479 -0.000 0.000 0.000 3/28812 580.0 0.471 0.471 0.471 -0.000 0.000 0.000 3/28812 590.0 0.464 0.464 0.464 -0.000 0.000 0.000 3/28812 600.0 0.456 0.456 0.456 -0.000 0.000 0.000 3/28812 610.0 0.449 0.449 0.449 -0.000 0.000 0.000 3/28812 620.0 0.442 0.442 0.442 -0.000 0.000 0.000 3/28812 630.0 0.435 0.435 0.435 -0.000 0.000 0.000 3/28812 640.0 0.429 0.429 0.429 -0.000 0.000 0.000 3/28812 650.0 0.422 0.422 0.422 -0.000 0.000 0.000 3/28812 660.0 0.416 0.416 0.416 -0.000 0.000 0.000 3/28812 670.0 0.410 0.410 0.410 -0.000 0.000 0.000 3/28812 680.0 0.404 0.404 0.404 -0.000 0.000 0.000 3/28812 690.0 0.398 0.398 0.398 -0.000 0.000 0.000 3/28812 700.0 0.393 0.393 0.393 -0.000 0.000 0.000 3/28812 710.0 0.387 0.387 0.387 -0.000 0.000 0.000 3/28812 720.0 0.382 0.382 0.382 -0.000 0.000 0.000 3/28812 730.0 0.377 0.377 0.377 -0.000 0.000 0.000 3/28812 740.0 0.372 0.372 0.372 -0.000 0.000 0.000 3/28812 750.0 0.367 0.367 0.367 -0.000 0.000 0.000 3/28812 760.0 0.363 0.363 0.363 -0.000 0.000 0.000 3/28812 770.0 0.358 0.358 0.358 -0.000 0.000 0.000 3/28812 780.0 0.354 0.354 0.354 -0.000 0.000 0.000 3/28812 790.0 0.349 0.349 0.349 -0.000 0.000 0.000 3/28812 800.0 0.345 0.345 0.345 -0.000 0.000 0.000 3/28812 810.0 0.341 0.341 0.341 -0.000 0.000 0.000 3/28812 820.0 0.337 0.337 0.337 -0.000 0.000 0.000 3/28812 830.0 0.333 0.333 0.333 -0.000 0.000 0.000 3/28812 840.0 0.329 0.329 0.329 -0.000 0.000 0.000 3/28812 850.0 0.325 0.325 0.325 -0.000 0.000 0.000 3/28812 860.0 0.321 0.321 0.321 -0.000 0.000 0.000 3/28812 870.0 0.318 0.318 0.318 -0.000 0.000 0.000 3/28812 880.0 0.314 0.314 0.314 -0.000 0.000 0.000 3/28812 890.0 0.311 0.311 0.311 -0.000 0.000 0.000 3/28812 900.0 0.307 0.307 0.307 -0.000 0.000 0.000 3/28812 910.0 0.304 0.304 0.304 -0.000 0.000 0.000 3/28812 920.0 0.301 0.301 0.301 -0.000 0.000 0.000 3/28812 930.0 0.298 0.298 0.298 -0.000 0.000 0.000 3/28812 940.0 0.295 0.295 0.295 -0.000 0.000 0.000 3/28812 950.0 0.292 0.292 0.292 -0.000 0.000 0.000 3/28812 960.0 0.289 0.289 0.289 -0.000 0.000 0.000 3/28812 970.0 0.286 0.286 0.286 -0.000 0.000 0.000 3/28812 980.0 0.283 0.283 0.283 -0.000 0.000 0.000 3/28812 990.0 0.280 0.280 0.280 -0.000 0.000 0.000 3/28812 1000.0 0.277 0.277 0.277 -0.000 0.000 0.000 3/28812 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:53:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|