----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:53:03]------------------------- 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. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 6.394861995000000 6.394861995000000 b 6.394861995000000 0.000000000000000 6.394861995000000 c 6.394861995000000 6.394861995000000 0.000000000000000 Atomic positions (fractional): *1 Na 0.62500000000000 0.12500000000000 0.12500000000000 22.990 2 Na 0.12500000000000 0.12500000000000 0.12500000000000 22.990 3 Na 0.12500000000000 0.62500000000000 0.12500000000000 22.990 4 Na 0.12500000000000 0.12500000000000 0.62500000000000 22.990 *5 Te 0.86827978497264 0.37724007167579 0.37724007167579 127.600 6 Te 0.38172021502736 0.87275992832421 0.87275992832421 127.600 7 Te 0.87275992832421 0.87275992832421 0.87275992832421 127.600 8 Te 0.87275992832421 0.87275992832421 0.38172021502736 127.600 9 Te 0.37724007167579 0.86827978497264 0.37724007167579 127.600 10 Te 0.37724007167579 0.37724007167579 0.37724007167579 127.600 11 Te 0.37724007167579 0.37724007167579 0.86827978497264 127.600 12 Te 0.87275992832421 0.38172021502736 0.87275992832421 127.600 *13 Pr 0.12500000000000 0.62500000000000 0.62500000000000 140.908 14 Pr 0.62500000000000 0.62500000000000 0.12500000000000 140.908 15 Pr 0.62500000000000 0.12500000000000 0.62500000000000 140.908 16 Pr 0.62500000000000 0.62500000000000 0.62500000000000 140.908 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.789723990000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.789723990000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.789723990000001 Atomic positions (fractional): *1 Na 0.12500000000000 0.87500000000000 0.87500000000000 22.990 > 1 2 Na 0.12500000000000 0.62500000000000 0.62500000000000 22.990 > 2 3 Na 0.37500000000000 0.62500000000000 0.87500000000000 22.990 > 3 4 Na 0.37500000000000 0.87500000000000 0.62500000000000 22.990 > 4 5 Na 0.12500000000000 0.37500000000000 0.37500000000000 22.990 > 1 6 Na 0.12500000000000 0.12500000000000 0.12500000000000 22.990 > 2 7 Na 0.37500000000000 0.12500000000000 0.37500000000000 22.990 > 3 8 Na 0.37500000000000 0.37500000000000 0.12500000000000 22.990 > 4 9 Na 0.62500000000000 0.87500000000000 0.37500000000000 22.990 > 1 10 Na 0.62500000000000 0.62500000000000 0.12500000000000 22.990 > 2 11 Na 0.87500000000000 0.62500000000000 0.37500000000000 22.990 > 3 12 Na 0.87500000000000 0.87500000000000 0.12500000000000 22.990 > 4 13 Na 0.62500000000000 0.37500000000000 0.87500000000000 22.990 > 1 14 Na 0.62500000000000 0.12500000000000 0.62500000000000 22.990 > 2 15 Na 0.87500000000000 0.12500000000000 0.87500000000000 22.990 > 3 16 Na 0.87500000000000 0.37500000000000 0.62500000000000 22.990 > 4 *17 Te 0.87724007167579 0.12275992832421 0.62275992832421 127.600 > 5 18 Te 0.37275992832421 0.12724007167579 0.62724007167579 127.600 > 6 19 Te 0.37275992832421 0.37275992832421 0.87275992832421 127.600 > 7 20 Te 0.12724007167579 0.12724007167579 0.87275992832421 127.600 > 8 21 Te 0.12275992832421 0.87724007167579 0.62275992832421 127.600 > 9 22 Te 0.37724007167579 0.87724007167579 0.87724007167579 127.600 > 10 23 Te 0.62275992832421 0.12275992832421 0.87724007167579 127.600 > 11 24 Te 0.12724007167579 0.37275992832421 0.62724007167579 127.600 > 12 25 Te 0.87724007167579 0.62275992832421 0.12275992832421 127.600 > 5 26 Te 0.37275992832421 0.62724007167579 0.12724007167579 127.600 > 6 27 Te 0.37275992832421 0.87275992832421 0.37275992832421 127.600 > 7 28 Te 0.12724007167579 0.62724007167579 0.37275992832421 127.600 > 8 29 Te 0.12275992832421 0.37724007167579 0.12275992832421 127.600 > 9 30 Te 0.37724007167579 0.37724007167579 0.37724007167579 127.600 > 10 31 Te 0.62275992832421 0.62275992832421 0.37724007167579 127.600 > 11 32 Te 0.12724007167579 0.87275992832421 0.12724007167579 127.600 > 12 33 Te 0.37724007167579 0.12275992832421 0.12275992832421 127.600 > 5 34 Te 0.87275992832421 0.12724007167579 0.12724007167579 127.600 > 6 35 Te 0.87275992832421 0.37275992832421 0.37275992832421 127.600 > 7 36 Te 0.62724007167579 0.12724007167579 0.37275992832421 127.600 > 8 37 Te 0.62275992832421 0.87724007167579 0.12275992832421 127.600 > 9 38 Te 0.87724007167579 0.87724007167579 0.37724007167579 127.600 > 10 39 Te 0.12275992832421 0.12275992832421 0.37724007167579 127.600 > 11 40 Te 0.62724007167579 0.37275992832421 0.12724007167579 127.600 > 12 41 Te 0.37724007167579 0.62275992832421 0.62275992832421 127.600 > 5 42 Te 0.87275992832421 0.62724007167579 0.62724007167579 127.600 > 6 43 Te 0.87275992832421 0.87275992832421 0.87275992832421 127.600 > 7 44 Te 0.62724007167579 0.62724007167579 0.87275992832421 127.600 > 8 45 Te 0.62275992832421 0.37724007167579 0.62275992832421 127.600 > 9 46 Te 0.87724007167579 0.37724007167579 0.87724007167579 127.600 > 10 47 Te 0.12275992832421 0.62275992832421 0.87724007167579 127.600 > 11 48 Te 0.62724007167579 0.87275992832421 0.62724007167579 127.600 > 12 *49 Pr 0.62500000000000 0.87500000000000 0.87500000000000 140.908 > 13 50 Pr 0.87500000000000 0.87500000000000 0.62500000000000 140.908 > 14 51 Pr 0.37500000000000 0.12500000000000 0.87500000000000 140.908 > 15 52 Pr 0.12500000000000 0.12500000000000 0.62500000000000 140.908 > 16 53 Pr 0.62500000000000 0.37500000000000 0.37500000000000 140.908 > 13 54 Pr 0.87500000000000 0.37500000000000 0.12500000000000 140.908 > 14 55 Pr 0.37500000000000 0.62500000000000 0.37500000000000 140.908 > 15 56 Pr 0.12500000000000 0.62500000000000 0.12500000000000 140.908 > 16 57 Pr 0.12500000000000 0.87500000000000 0.37500000000000 140.908 > 13 58 Pr 0.37500000000000 0.87500000000000 0.12500000000000 140.908 > 14 59 Pr 0.87500000000000 0.12500000000000 0.37500000000000 140.908 > 15 60 Pr 0.62500000000000 0.12500000000000 0.12500000000000 140.908 > 16 61 Pr 0.12500000000000 0.37500000000000 0.87500000000000 140.908 > 13 62 Pr 0.37500000000000 0.37500000000000 0.62500000000000 140.908 > 14 63 Pr 0.87500000000000 0.62500000000000 0.87500000000000 140.908 > 15 64 Pr 0.62500000000000 0.62500000000000 0.62500000000000 140.908 > 16 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.789723990000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.789723990000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.789723990000001 Atomic positions (fractional): *1 Na 0.12500000000000 0.87500000000000 0.87500000000000 22.990 > 1 2 Na 0.12500000000000 0.62500000000000 0.62500000000000 22.990 > 2 3 Na 0.37500000000000 0.62500000000000 0.87500000000000 22.990 > 3 4 Na 0.37500000000000 0.87500000000000 0.62500000000000 22.990 > 4 5 Na 0.12500000000000 0.37500000000000 0.37500000000000 22.990 > 1 6 Na 0.12500000000000 0.12500000000000 0.12500000000000 22.990 > 2 7 Na 0.37500000000000 0.12500000000000 0.37500000000000 22.990 > 3 8 Na 0.37500000000000 0.37500000000000 0.12500000000000 22.990 > 4 9 Na 0.62500000000000 0.87500000000000 0.37500000000000 22.990 > 1 10 Na 0.62500000000000 0.62500000000000 0.12500000000000 22.990 > 2 11 Na 0.87500000000000 0.62500000000000 0.37500000000000 22.990 > 3 12 Na 0.87500000000000 0.87500000000000 0.12500000000000 22.990 > 4 13 Na 0.62500000000000 0.37500000000000 0.87500000000000 22.990 > 1 14 Na 0.62500000000000 0.12500000000000 0.62500000000000 22.990 > 2 15 Na 0.87500000000000 0.12500000000000 0.87500000000000 22.990 > 3 16 Na 0.87500000000000 0.37500000000000 0.62500000000000 22.990 > 4 *17 Te 0.87724007167579 0.12275992832421 0.62275992832421 127.600 > 5 18 Te 0.37275992832421 0.12724007167579 0.62724007167579 127.600 > 6 19 Te 0.37275992832421 0.37275992832421 0.87275992832421 127.600 > 7 20 Te 0.12724007167579 0.12724007167579 0.87275992832421 127.600 > 8 21 Te 0.12275992832421 0.87724007167579 0.62275992832421 127.600 > 9 22 Te 0.37724007167579 0.87724007167579 0.87724007167579 127.600 > 10 23 Te 0.62275992832421 0.12275992832421 0.87724007167579 127.600 > 11 24 Te 0.12724007167579 0.37275992832421 0.62724007167579 127.600 > 12 25 Te 0.87724007167579 0.62275992832421 0.12275992832421 127.600 > 5 26 Te 0.37275992832421 0.62724007167579 0.12724007167579 127.600 > 6 27 Te 0.37275992832421 0.87275992832421 0.37275992832421 127.600 > 7 28 Te 0.12724007167579 0.62724007167579 0.37275992832421 127.600 > 8 29 Te 0.12275992832421 0.37724007167579 0.12275992832421 127.600 > 9 30 Te 0.37724007167579 0.37724007167579 0.37724007167579 127.600 > 10 31 Te 0.62275992832421 0.62275992832421 0.37724007167579 127.600 > 11 32 Te 0.12724007167579 0.87275992832421 0.12724007167579 127.600 > 12 33 Te 0.37724007167579 0.12275992832421 0.12275992832421 127.600 > 5 34 Te 0.87275992832421 0.12724007167579 0.12724007167579 127.600 > 6 35 Te 0.87275992832421 0.37275992832421 0.37275992832421 127.600 > 7 36 Te 0.62724007167579 0.12724007167579 0.37275992832421 127.600 > 8 37 Te 0.62275992832421 0.87724007167579 0.12275992832421 127.600 > 9 38 Te 0.87724007167579 0.87724007167579 0.37724007167579 127.600 > 10 39 Te 0.12275992832421 0.12275992832421 0.37724007167579 127.600 > 11 40 Te 0.62724007167579 0.37275992832421 0.12724007167579 127.600 > 12 41 Te 0.37724007167579 0.62275992832421 0.62275992832421 127.600 > 5 42 Te 0.87275992832421 0.62724007167579 0.62724007167579 127.600 > 6 43 Te 0.87275992832421 0.87275992832421 0.87275992832421 127.600 > 7 44 Te 0.62724007167579 0.62724007167579 0.87275992832421 127.600 > 8 45 Te 0.62275992832421 0.37724007167579 0.62275992832421 127.600 > 9 46 Te 0.87724007167579 0.37724007167579 0.87724007167579 127.600 > 10 47 Te 0.12275992832421 0.62275992832421 0.87724007167579 127.600 > 11 48 Te 0.62724007167579 0.87275992832421 0.62724007167579 127.600 > 12 *49 Pr 0.62500000000000 0.87500000000000 0.87500000000000 140.908 > 13 50 Pr 0.87500000000000 0.87500000000000 0.62500000000000 140.908 > 14 51 Pr 0.37500000000000 0.12500000000000 0.87500000000000 140.908 > 15 52 Pr 0.12500000000000 0.12500000000000 0.62500000000000 140.908 > 16 53 Pr 0.62500000000000 0.37500000000000 0.37500000000000 140.908 > 13 54 Pr 0.87500000000000 0.37500000000000 0.12500000000000 140.908 > 14 55 Pr 0.37500000000000 0.62500000000000 0.37500000000000 140.908 > 15 56 Pr 0.12500000000000 0.62500000000000 0.12500000000000 140.908 > 16 57 Pr 0.12500000000000 0.87500000000000 0.37500000000000 140.908 > 13 58 Pr 0.37500000000000 0.87500000000000 0.12500000000000 140.908 > 14 59 Pr 0.87500000000000 0.12500000000000 0.37500000000000 140.908 > 15 60 Pr 0.62500000000000 0.12500000000000 0.12500000000000 140.908 > 16 61 Pr 0.12500000000000 0.37500000000000 0.87500000000000 140.908 > 13 62 Pr 0.37500000000000 0.37500000000000 0.62500000000000 140.908 > 14 63 Pr 0.87500000000000 0.62500000000000 0.87500000000000 140.908 > 15 64 Pr 0.62500000000000 0.62500000000000 0.62500000000000 140.908 > 16 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.2725277 0.0000000 0.0000000 0.0000000 8.2725277 0.0000000 0.0000000 0.0000000 8.2725277 -------------------------- Born effective charges -------------------------- 1 Na 1.3711773 0.2096713 0.2096713 0.2096713 1.3711773 -0.2096713 0.2096713 -0.2096713 1.3711773 2 Na 1.3711773 -0.2096713 -0.2096713 -0.2096713 1.3711773 -0.2096713 -0.2096713 -0.2096713 1.3711773 3 Na 1.3711773 0.2096713 -0.2096713 0.2096713 1.3711773 0.2096713 -0.2096713 0.2096713 1.3711773 4 Na 1.3711773 -0.2096713 0.2096713 -0.2096713 1.3711773 0.2096713 0.2096713 0.2096713 1.3711773 5 Te -2.6688155 -0.3516345 -0.3516345 -0.3516345 -2.6688155 0.3516345 -0.3516345 0.3516345 -2.6688155 6 Te -2.6688155 -0.3516345 -0.3516345 -0.3516345 -2.6688155 0.3516345 -0.3516345 0.3516345 -2.6688155 7 Te -2.6688155 0.3516345 0.3516345 0.3516345 -2.6688155 0.3516345 0.3516345 0.3516345 -2.6688155 8 Te -2.6688155 0.3516345 -0.3516345 0.3516345 -2.6688155 -0.3516345 -0.3516345 -0.3516345 -2.6688155 9 Te -2.6688155 -0.3516345 0.3516345 -0.3516345 -2.6688155 -0.3516345 0.3516345 -0.3516345 -2.6688155 10 Te -2.6688155 0.3516345 0.3516345 0.3516345 -2.6688155 0.3516345 0.3516345 0.3516345 -2.6688155 11 Te -2.6688155 0.3516345 -0.3516345 0.3516345 -2.6688155 -0.3516345 -0.3516345 -0.3516345 -2.6688155 12 Te -2.6688155 -0.3516345 0.3516345 -0.3516345 -2.6688155 -0.3516345 0.3516345 -0.3516345 -2.6688155 13 Pr 3.9664538 -1.0550738 -1.0550738 -1.0550738 3.9664538 1.0550738 -1.0550738 1.0550738 3.9664538 14 Pr 3.9664538 1.0550738 -1.0550738 1.0550738 3.9664538 -1.0550738 -1.0550738 -1.0550738 3.9664538 15 Pr 3.9664538 -1.0550738 1.0550738 -1.0550738 3.9664538 -1.0550738 1.0550738 -1.0550738 3.9664538 16 Pr 3.9664538 1.0550738 1.0550738 1.0550738 3.9664538 1.0550738 1.0550738 1.0550738 3.9664538 ---------------------------------------------------------------------------- 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: 192/192 Permutation basis: 5880/5880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 134 Number of blocks in projector: 134 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: 76 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 58 Use standard eigh solver. Tree of FC basis block matrices: - (134, 128), data: False |-- (58, 55), data: True |-- (76, 73), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.050 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.052 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 192/192 Permutation basis: 5880/5880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 134 Number of blocks in projector: 134 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: 76 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 58 Use standard eigh solver. Tree of FC basis block matrices: - (134, 128), data: False |-- (58, 55), data: True |-- (76, 73), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:53:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:53:07]------------------------- 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. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 6.394861995000000 6.394861995000000 b 6.394861995000000 0.000000000000000 6.394861995000000 c 6.394861995000000 6.394861995000000 0.000000000000000 Atomic positions (fractional): 1 Na 0.62500000000000 0.12500000000000 0.12500000000000 22.990 2 Na 0.12500000000000 0.12500000000000 0.12500000000000 22.990 3 Na 0.12500000000000 0.62500000000000 0.12500000000000 22.990 4 Na 0.12500000000000 0.12500000000000 0.62500000000000 22.990 5 Te 0.86827978497264 0.37724007167579 0.37724007167579 127.600 6 Te 0.38172021502736 0.87275992832421 0.87275992832421 127.600 7 Te 0.87275992832421 0.87275992832421 0.87275992832421 127.600 8 Te 0.87275992832421 0.87275992832421 0.38172021502736 127.600 9 Te 0.37724007167579 0.86827978497264 0.37724007167579 127.600 10 Te 0.37724007167579 0.37724007167579 0.37724007167579 127.600 11 Te 0.37724007167579 0.37724007167579 0.86827978497264 127.600 12 Te 0.87275992832421 0.38172021502736 0.87275992832421 127.600 13 Pr 0.12500000000000 0.62500000000000 0.62500000000000 140.908 14 Pr 0.62500000000000 0.62500000000000 0.12500000000000 140.908 15 Pr 0.62500000000000 0.12500000000000 0.62500000000000 140.908 16 Pr 0.62500000000000 0.62500000000000 0.62500000000000 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.789723990000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.789723990000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.789723990000001 Atomic positions (fractional): 1 Na 0.12500000000000 0.87500000000000 0.87500000000000 22.990 > 1 2 Na 0.12500000000000 0.62500000000000 0.62500000000000 22.990 > 2 3 Na 0.37500000000000 0.62500000000000 0.87500000000000 22.990 > 3 4 Na 0.37500000000000 0.87500000000000 0.62500000000000 22.990 > 4 5 Na 0.12500000000000 0.37500000000000 0.37500000000000 22.990 > 1 6 Na 0.12500000000000 0.12500000000000 0.12500000000000 22.990 > 2 7 Na 0.37500000000000 0.12500000000000 0.37500000000000 22.990 > 3 8 Na 0.37500000000000 0.37500000000000 0.12500000000000 22.990 > 4 9 Na 0.62500000000000 0.87500000000000 0.37500000000000 22.990 > 1 10 Na 0.62500000000000 0.62500000000000 0.12500000000000 22.990 > 2 11 Na 0.87500000000000 0.62500000000000 0.37500000000000 22.990 > 3 12 Na 0.87500000000000 0.87500000000000 0.12500000000000 22.990 > 4 13 Na 0.62500000000000 0.37500000000000 0.87500000000000 22.990 > 1 14 Na 0.62500000000000 0.12500000000000 0.62500000000000 22.990 > 2 15 Na 0.87500000000000 0.12500000000000 0.87500000000000 22.990 > 3 16 Na 0.87500000000000 0.37500000000000 0.62500000000000 22.990 > 4 17 Te 0.87724007167579 0.12275992832421 0.62275992832421 127.600 > 17 18 Te 0.37275992832421 0.12724007167579 0.62724007167579 127.600 > 18 19 Te 0.37275992832421 0.37275992832421 0.87275992832421 127.600 > 19 20 Te 0.12724007167579 0.12724007167579 0.87275992832421 127.600 > 20 21 Te 0.12275992832421 0.87724007167579 0.62275992832421 127.600 > 21 22 Te 0.37724007167579 0.87724007167579 0.87724007167579 127.600 > 22 23 Te 0.62275992832421 0.12275992832421 0.87724007167579 127.600 > 23 24 Te 0.12724007167579 0.37275992832421 0.62724007167579 127.600 > 24 25 Te 0.87724007167579 0.62275992832421 0.12275992832421 127.600 > 17 26 Te 0.37275992832421 0.62724007167579 0.12724007167579 127.600 > 18 27 Te 0.37275992832421 0.87275992832421 0.37275992832421 127.600 > 19 28 Te 0.12724007167579 0.62724007167579 0.37275992832421 127.600 > 20 29 Te 0.12275992832421 0.37724007167579 0.12275992832421 127.600 > 21 30 Te 0.37724007167579 0.37724007167579 0.37724007167579 127.600 > 22 31 Te 0.62275992832421 0.62275992832421 0.37724007167579 127.600 > 23 32 Te 0.12724007167579 0.87275992832421 0.12724007167579 127.600 > 24 33 Te 0.37724007167579 0.12275992832421 0.12275992832421 127.600 > 17 34 Te 0.87275992832421 0.12724007167579 0.12724007167579 127.600 > 18 35 Te 0.87275992832421 0.37275992832421 0.37275992832421 127.600 > 19 36 Te 0.62724007167579 0.12724007167579 0.37275992832421 127.600 > 20 37 Te 0.62275992832421 0.87724007167579 0.12275992832421 127.600 > 21 38 Te 0.87724007167579 0.87724007167579 0.37724007167579 127.600 > 22 39 Te 0.12275992832421 0.12275992832421 0.37724007167579 127.600 > 23 40 Te 0.62724007167579 0.37275992832421 0.12724007167579 127.600 > 24 41 Te 0.37724007167579 0.62275992832421 0.62275992832421 127.600 > 17 42 Te 0.87275992832421 0.62724007167579 0.62724007167579 127.600 > 18 43 Te 0.87275992832421 0.87275992832421 0.87275992832421 127.600 > 19 44 Te 0.62724007167579 0.62724007167579 0.87275992832421 127.600 > 20 45 Te 0.62275992832421 0.37724007167579 0.62275992832421 127.600 > 21 46 Te 0.87724007167579 0.37724007167579 0.87724007167579 127.600 > 22 47 Te 0.12275992832421 0.62275992832421 0.87724007167579 127.600 > 23 48 Te 0.62724007167579 0.87275992832421 0.62724007167579 127.600 > 24 49 Pr 0.62500000000000 0.87500000000000 0.87500000000000 140.908 > 49 50 Pr 0.87500000000000 0.87500000000000 0.62500000000000 140.908 > 50 51 Pr 0.37500000000000 0.12500000000000 0.87500000000000 140.908 > 51 52 Pr 0.12500000000000 0.12500000000000 0.62500000000000 140.908 > 52 53 Pr 0.62500000000000 0.37500000000000 0.37500000000000 140.908 > 49 54 Pr 0.87500000000000 0.37500000000000 0.12500000000000 140.908 > 50 55 Pr 0.37500000000000 0.62500000000000 0.37500000000000 140.908 > 51 56 Pr 0.12500000000000 0.62500000000000 0.12500000000000 140.908 > 52 57 Pr 0.12500000000000 0.87500000000000 0.37500000000000 140.908 > 49 58 Pr 0.37500000000000 0.87500000000000 0.12500000000000 140.908 > 50 59 Pr 0.87500000000000 0.12500000000000 0.37500000000000 140.908 > 51 60 Pr 0.62500000000000 0.12500000000000 0.12500000000000 140.908 > 52 61 Pr 0.12500000000000 0.37500000000000 0.87500000000000 140.908 > 49 62 Pr 0.37500000000000 0.37500000000000 0.62500000000000 140.908 > 50 63 Pr 0.87500000000000 0.62500000000000 0.87500000000000 140.908 > 51 64 Pr 0.62500000000000 0.62500000000000 0.62500000000000 140.908 > 52 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.2725277 0.0000000 0.0000000 0.0000000 8.2725277 0.0000000 0.0000000 0.0000000 8.2725277 -------------------------- Born effective charges -------------------------- 1 Na 1.3711773 0.2096713 0.2096713 0.2096713 1.3711773 -0.2096713 0.2096713 -0.2096713 1.3711773 2 Na 1.3711773 -0.2096713 -0.2096713 -0.2096713 1.3711773 -0.2096713 -0.2096713 -0.2096713 1.3711773 3 Na 1.3711773 0.2096713 -0.2096713 0.2096713 1.3711773 0.2096713 -0.2096713 0.2096713 1.3711773 4 Na 1.3711773 -0.2096713 0.2096713 -0.2096713 1.3711773 0.2096713 0.2096713 0.2096713 1.3711773 5 Te -2.6688155 -0.3516345 -0.3516345 -0.3516345 -2.6688155 0.3516345 -0.3516345 0.3516345 -2.6688155 6 Te -2.6688155 -0.3516345 -0.3516345 -0.3516345 -2.6688155 0.3516345 -0.3516345 0.3516345 -2.6688155 7 Te -2.6688155 0.3516345 0.3516345 0.3516345 -2.6688155 0.3516345 0.3516345 0.3516345 -2.6688155 8 Te -2.6688155 0.3516345 -0.3516345 0.3516345 -2.6688155 -0.3516345 -0.3516345 -0.3516345 -2.6688155 9 Te -2.6688155 -0.3516345 0.3516345 -0.3516345 -2.6688155 -0.3516345 0.3516345 -0.3516345 -2.6688155 10 Te -2.6688155 0.3516345 0.3516345 0.3516345 -2.6688155 0.3516345 0.3516345 0.3516345 -2.6688155 11 Te -2.6688155 0.3516345 -0.3516345 0.3516345 -2.6688155 -0.3516345 -0.3516345 -0.3516345 -2.6688155 12 Te -2.6688155 -0.3516345 0.3516345 -0.3516345 -2.6688155 -0.3516345 0.3516345 -0.3516345 -2.6688155 13 Pr 3.9664538 -1.0550738 -1.0550738 -1.0550738 3.9664538 1.0550738 -1.0550738 1.0550738 3.9664538 14 Pr 3.9664538 1.0550738 -1.0550738 1.0550738 3.9664538 -1.0550738 -1.0550738 -1.0550738 3.9664538 15 Pr 3.9664538 -1.0550738 1.0550738 -1.0550738 3.9664538 -1.0550738 1.0550738 -1.0550738 3.9664538 16 Pr 3.9664538 1.0550738 1.0550738 1.0550738 3.9664538 1.0550738 1.0550738 1.0550738 3.9664538 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:53:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:53:10]------------------------- 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. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 6.394861995000000 6.394861995000000 b 6.394861995000000 0.000000000000000 6.394861995000000 c 6.394861995000000 6.394861995000000 0.000000000000000 Atomic positions (fractional): 1 Na 0.62500000000000 0.12500000000000 0.12500000000000 22.990 2 Na 0.12500000000000 0.12500000000000 0.12500000000000 22.990 3 Na 0.12500000000000 0.62500000000000 0.12500000000000 22.990 4 Na 0.12500000000000 0.12500000000000 0.62500000000000 22.990 5 Te 0.86827978497264 0.37724007167579 0.37724007167579 127.600 6 Te 0.38172021502736 0.87275992832421 0.87275992832421 127.600 7 Te 0.87275992832421 0.87275992832421 0.87275992832421 127.600 8 Te 0.87275992832421 0.87275992832421 0.38172021502736 127.600 9 Te 0.37724007167579 0.86827978497264 0.37724007167579 127.600 10 Te 0.37724007167579 0.37724007167579 0.37724007167579 127.600 11 Te 0.37724007167579 0.37724007167579 0.86827978497264 127.600 12 Te 0.87275992832421 0.38172021502736 0.87275992832421 127.600 13 Pr 0.12500000000000 0.62500000000000 0.62500000000000 140.908 14 Pr 0.62500000000000 0.62500000000000 0.12500000000000 140.908 15 Pr 0.62500000000000 0.12500000000000 0.62500000000000 140.908 16 Pr 0.62500000000000 0.62500000000000 0.62500000000000 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.789723990000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.789723990000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.789723990000001 Atomic positions (fractional): 1 Na 0.12500000000000 0.87500000000000 0.87500000000000 22.990 > 1 2 Na 0.12500000000000 0.62500000000000 0.62500000000000 22.990 > 2 3 Na 0.37500000000000 0.62500000000000 0.87500000000000 22.990 > 3 4 Na 0.37500000000000 0.87500000000000 0.62500000000000 22.990 > 4 5 Na 0.12500000000000 0.37500000000000 0.37500000000000 22.990 > 1 6 Na 0.12500000000000 0.12500000000000 0.12500000000000 22.990 > 2 7 Na 0.37500000000000 0.12500000000000 0.37500000000000 22.990 > 3 8 Na 0.37500000000000 0.37500000000000 0.12500000000000 22.990 > 4 9 Na 0.62500000000000 0.87500000000000 0.37500000000000 22.990 > 1 10 Na 0.62500000000000 0.62500000000000 0.12500000000000 22.990 > 2 11 Na 0.87500000000000 0.62500000000000 0.37500000000000 22.990 > 3 12 Na 0.87500000000000 0.87500000000000 0.12500000000000 22.990 > 4 13 Na 0.62500000000000 0.37500000000000 0.87500000000000 22.990 > 1 14 Na 0.62500000000000 0.12500000000000 0.62500000000000 22.990 > 2 15 Na 0.87500000000000 0.12500000000000 0.87500000000000 22.990 > 3 16 Na 0.87500000000000 0.37500000000000 0.62500000000000 22.990 > 4 17 Te 0.87724007167579 0.12275992832421 0.62275992832421 127.600 > 17 18 Te 0.37275992832421 0.12724007167579 0.62724007167579 127.600 > 18 19 Te 0.37275992832421 0.37275992832421 0.87275992832421 127.600 > 19 20 Te 0.12724007167579 0.12724007167579 0.87275992832421 127.600 > 20 21 Te 0.12275992832421 0.87724007167579 0.62275992832421 127.600 > 21 22 Te 0.37724007167579 0.87724007167579 0.87724007167579 127.600 > 22 23 Te 0.62275992832421 0.12275992832421 0.87724007167579 127.600 > 23 24 Te 0.12724007167579 0.37275992832421 0.62724007167579 127.600 > 24 25 Te 0.87724007167579 0.62275992832421 0.12275992832421 127.600 > 17 26 Te 0.37275992832421 0.62724007167579 0.12724007167579 127.600 > 18 27 Te 0.37275992832421 0.87275992832421 0.37275992832421 127.600 > 19 28 Te 0.12724007167579 0.62724007167579 0.37275992832421 127.600 > 20 29 Te 0.12275992832421 0.37724007167579 0.12275992832421 127.600 > 21 30 Te 0.37724007167579 0.37724007167579 0.37724007167579 127.600 > 22 31 Te 0.62275992832421 0.62275992832421 0.37724007167579 127.600 > 23 32 Te 0.12724007167579 0.87275992832421 0.12724007167579 127.600 > 24 33 Te 0.37724007167579 0.12275992832421 0.12275992832421 127.600 > 17 34 Te 0.87275992832421 0.12724007167579 0.12724007167579 127.600 > 18 35 Te 0.87275992832421 0.37275992832421 0.37275992832421 127.600 > 19 36 Te 0.62724007167579 0.12724007167579 0.37275992832421 127.600 > 20 37 Te 0.62275992832421 0.87724007167579 0.12275992832421 127.600 > 21 38 Te 0.87724007167579 0.87724007167579 0.37724007167579 127.600 > 22 39 Te 0.12275992832421 0.12275992832421 0.37724007167579 127.600 > 23 40 Te 0.62724007167579 0.37275992832421 0.12724007167579 127.600 > 24 41 Te 0.37724007167579 0.62275992832421 0.62275992832421 127.600 > 17 42 Te 0.87275992832421 0.62724007167579 0.62724007167579 127.600 > 18 43 Te 0.87275992832421 0.87275992832421 0.87275992832421 127.600 > 19 44 Te 0.62724007167579 0.62724007167579 0.87275992832421 127.600 > 20 45 Te 0.62275992832421 0.37724007167579 0.62275992832421 127.600 > 21 46 Te 0.87724007167579 0.37724007167579 0.87724007167579 127.600 > 22 47 Te 0.12275992832421 0.62275992832421 0.87724007167579 127.600 > 23 48 Te 0.62724007167579 0.87275992832421 0.62724007167579 127.600 > 24 49 Pr 0.62500000000000 0.87500000000000 0.87500000000000 140.908 > 49 50 Pr 0.87500000000000 0.87500000000000 0.62500000000000 140.908 > 50 51 Pr 0.37500000000000 0.12500000000000 0.87500000000000 140.908 > 51 52 Pr 0.12500000000000 0.12500000000000 0.62500000000000 140.908 > 52 53 Pr 0.62500000000000 0.37500000000000 0.37500000000000 140.908 > 49 54 Pr 0.87500000000000 0.37500000000000 0.12500000000000 140.908 > 50 55 Pr 0.37500000000000 0.62500000000000 0.37500000000000 140.908 > 51 56 Pr 0.12500000000000 0.62500000000000 0.12500000000000 140.908 > 52 57 Pr 0.12500000000000 0.87500000000000 0.37500000000000 140.908 > 49 58 Pr 0.37500000000000 0.87500000000000 0.12500000000000 140.908 > 50 59 Pr 0.87500000000000 0.12500000000000 0.37500000000000 140.908 > 51 60 Pr 0.62500000000000 0.12500000000000 0.12500000000000 140.908 > 52 61 Pr 0.12500000000000 0.37500000000000 0.87500000000000 140.908 > 49 62 Pr 0.37500000000000 0.37500000000000 0.62500000000000 140.908 > 50 63 Pr 0.87500000000000 0.62500000000000 0.87500000000000 140.908 > 51 64 Pr 0.62500000000000 0.62500000000000 0.62500000000000 140.908 > 52 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.2725277 0.0000000 0.0000000 0.0000000 8.2725277 0.0000000 0.0000000 0.0000000 8.2725277 -------------------------- Born effective charges -------------------------- 1 Na 1.3711773 0.2096713 0.2096713 0.2096713 1.3711773 -0.2096713 0.2096713 -0.2096713 1.3711773 2 Na 1.3711773 -0.2096713 -0.2096713 -0.2096713 1.3711773 -0.2096713 -0.2096713 -0.2096713 1.3711773 3 Na 1.3711773 0.2096713 -0.2096713 0.2096713 1.3711773 0.2096713 -0.2096713 0.2096713 1.3711773 4 Na 1.3711773 -0.2096713 0.2096713 -0.2096713 1.3711773 0.2096713 0.2096713 0.2096713 1.3711773 5 Te -2.6688155 -0.3516345 -0.3516345 -0.3516345 -2.6688155 0.3516345 -0.3516345 0.3516345 -2.6688155 6 Te -2.6688155 -0.3516345 -0.3516345 -0.3516345 -2.6688155 0.3516345 -0.3516345 0.3516345 -2.6688155 7 Te -2.6688155 0.3516345 0.3516345 0.3516345 -2.6688155 0.3516345 0.3516345 0.3516345 -2.6688155 8 Te -2.6688155 0.3516345 -0.3516345 0.3516345 -2.6688155 -0.3516345 -0.3516345 -0.3516345 -2.6688155 9 Te -2.6688155 -0.3516345 0.3516345 -0.3516345 -2.6688155 -0.3516345 0.3516345 -0.3516345 -2.6688155 10 Te -2.6688155 0.3516345 0.3516345 0.3516345 -2.6688155 0.3516345 0.3516345 0.3516345 -2.6688155 11 Te -2.6688155 0.3516345 -0.3516345 0.3516345 -2.6688155 -0.3516345 -0.3516345 -0.3516345 -2.6688155 12 Te -2.6688155 -0.3516345 0.3516345 -0.3516345 -2.6688155 -0.3516345 0.3516345 -0.3516345 -2.6688155 13 Pr 3.9664538 -1.0550738 -1.0550738 -1.0550738 3.9664538 1.0550738 -1.0550738 1.0550738 3.9664538 14 Pr 3.9664538 1.0550738 -1.0550738 1.0550738 3.9664538 -1.0550738 -1.0550738 -1.0550738 3.9664538 15 Pr 3.9664538 -1.0550738 1.0550738 -1.0550738 3.9664538 -1.0550738 1.0550738 -1.0550738 3.9664538 16 Pr 3.9664538 1.0550738 1.0550738 1.0550738 3.9664538 1.0550738 1.0550738 1.0550738 3.9664538 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.52, Number of G-points: 307, Lambda: 0.15 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.112 ( -0.000 0.000 -0.000) 0.000 1.112 ( -0.000 0.000 0.000) 0.000 1.112 ( -0.000 0.000 0.000) 0.000 1.546 ( -0.000 -0.000 -0.000) 0.000 1.546 ( 0.000 -0.000 0.000) 0.000 1.546 ( 0.000 -0.000 0.000) 0.000 1.723 ( 0.000 0.000 0.000) 0.000 1.723 ( -0.000 0.000 0.000) 0.000 2.091 ( 0.000 0.000 0.000) 0.000 2.738 ( -0.000 0.000 -0.000) 0.000 2.738 ( -0.000 0.000 0.000) 0.000 2.738 ( 0.000 -0.000 0.000) 0.000 2.778 ( -0.000 0.000 -0.000) 0.000 2.778 ( 0.000 0.000 -0.000) 0.000 2.778 ( 0.000 0.000 0.000) 0.000 2.785 ( 0.000 0.000 0.000) 0.000 2.785 ( -0.000 -0.000 0.000) 0.000 2.785 ( 0.000 -0.000 0.000) 0.000 2.790 ( 0.000 0.000 0.000) 0.000 2.790 ( 0.000 0.000 0.000) 0.000 2.977 ( 0.000 0.000 -0.000) 0.000 2.977 ( -0.000 -0.000 0.000) 0.000 2.977 ( 0.000 -0.000 0.000) 0.000 3.204 ( 0.000 -0.000 -0.000) 0.000 3.204 ( 0.000 0.000 0.000) 0.000 3.333 ( 0.000 0.000 0.000) 0.000 3.384 ( -0.000 0.000 0.000) 0.000 3.384 ( -0.000 -0.000 -0.000) 0.000 3.384 ( 0.000 0.000 0.000) 0.000 3.711 ( -0.000 0.000 0.000) 0.000 3.711 ( 0.000 0.000 0.000) 0.000 3.711 ( 0.000 0.000 0.000) 0.000 3.877 ( 0.000 0.000 0.000) 0.000 3.877 ( 0.000 -0.000 -0.000) 0.000 3.877 ( 0.000 0.000 -0.000) 0.000 3.933 ( 0.000 -0.000 0.000) 0.000 3.933 ( 0.000 0.000 -0.000) 0.000 3.933 ( -0.000 0.000 0.000) 0.000 3.963 ( 0.000 0.000 0.000) 0.000 4.083 ( 0.000 -0.000 -0.000) 0.000 4.083 ( 0.000 -0.000 -0.000) 0.000 4.722 ( 0.000 0.000 -0.000) 0.000 4.722 ( -0.000 -0.000 0.000) 0.000 4.722 ( 0.000 -0.000 0.000) 0.000 4.852 ( 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( -12.160 12.160 12.160) 21.061 0.420 ( -12.160 12.160 12.160) 21.061 0.560 ( -16.449 16.449 16.449) 28.490 1.161 ( -2.734 2.734 2.734) 4.736 1.180 ( -3.738 3.738 3.738) 6.475 1.180 ( -3.738 3.738 3.738) 6.475 1.600 ( -2.892 2.892 2.892) 5.009 1.600 ( -2.892 2.892 2.892) 5.009 1.614 ( -3.790 3.790 3.790) 6.564 1.735 ( -0.625 0.625 0.625) 1.083 1.735 ( -0.625 0.625 0.625) 1.083 2.128 ( -2.058 2.058 2.058) 3.565 2.592 ( 5.442 -5.442 -5.442) 9.426 2.592 ( 5.442 -5.442 -5.442) 9.426 2.677 ( 2.739 -2.739 -2.739) 4.744 2.693 ( 3.052 -3.052 -3.052) 5.286 2.693 ( 3.052 -3.052 -3.052) 5.286 2.764 ( 0.014 -0.014 -0.014) 0.024 2.764 ( 0.014 -0.014 -0.014) 0.024 2.772 ( 0.336 -0.336 -0.336) 0.582 2.957 ( -4.422 4.422 4.422) 7.659 2.957 ( -4.422 4.422 4.422) 7.659 3.013 ( 2.197 -2.197 -2.197) 3.805 3.040 ( -2.290 2.290 2.290) 3.967 3.040 ( -2.290 2.290 2.290) 3.967 3.051 ( -3.512 3.512 3.512) 6.083 3.230 ( -1.866 1.866 1.866) 3.231 3.230 ( -1.866 1.866 1.866) 3.231 3.283 ( 4.825 -4.825 -4.825) 8.356 3.382 ( -1.953 1.953 1.953) 3.382 3.385 ( -0.293 0.293 0.293) 0.507 3.385 ( -0.293 0.293 0.293) 0.507 3.696 ( 0.833 -0.833 -0.833) 1.443 3.696 ( 0.833 -0.833 -0.833) 1.443 3.828 ( -0.869 0.869 0.869) 1.506 3.863 ( 0.812 -0.812 -0.812) 1.407 3.863 ( 0.812 -0.812 -0.812) 1.407 3.925 ( 0.421 -0.421 -0.421) 0.729 3.948 ( -0.956 0.956 0.956) 1.655 3.948 ( -0.956 0.956 0.956) 1.655 3.949 ( 0.648 -0.648 -0.648) 1.122 4.074 ( 0.503 -0.503 -0.503) 0.871 4.074 ( 0.503 -0.503 -0.503) 0.871 4.672 ( 2.934 -2.934 -2.934) 5.082 4.672 ( 2.934 -2.934 -2.934) 5.082 4.700 ( 0.687 -0.687 -0.687) 1.189 4.826 ( 1.046 -1.046 -1.046) 1.812 5.111 ( 1.234 -1.234 -1.234) 2.137 ======================= 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( -10.394 10.394 10.394) 18.002 0.802 ( -10.394 10.394 10.394) 18.002 1.088 ( -14.673 14.673 14.673) 25.414 1.269 ( -3.272 3.272 3.272) 5.668 1.325 ( -4.213 4.213 4.213) 7.296 1.325 ( -4.213 4.213 4.213) 7.296 1.669 ( 0.189 -0.189 -0.189) 0.328 1.669 ( 0.189 -0.189 -0.189) 0.328 1.771 ( -5.015 5.015 5.015) 8.687 1.794 ( -3.731 3.731 3.731) 6.462 1.794 ( -3.731 3.731 3.731) 6.462 2.208 ( -2.295 2.295 2.295) 3.976 2.424 ( 4.391 -4.391 -4.391) 7.606 2.424 ( 4.391 -4.391 -4.391) 7.606 2.590 ( 2.249 -2.249 -2.249) 3.896 2.599 ( 2.227 -2.227 -2.227) 3.857 2.599 ( 2.227 -2.227 -2.227) 3.857 2.755 ( 0.694 -0.694 -0.694) 1.203 2.765 ( 0.070 -0.070 -0.070) 0.121 2.765 ( 0.070 -0.070 -0.070) 0.121 2.905 ( 4.206 -4.206 -4.206) 7.285 3.059 ( -0.360 0.360 0.360) 0.623 3.059 ( -0.360 0.360 0.360) 0.623 3.072 ( -1.110 1.110 1.110) 1.923 3.072 ( -1.110 1.110 1.110) 1.923 3.074 ( 6.580 -6.580 -6.580) 11.398 3.170 ( -3.224 3.224 3.224) 5.584 3.351 ( -4.683 4.683 4.683) 8.111 3.351 ( -4.683 4.683 4.683) 8.111 3.415 ( -1.662 1.662 1.662) 2.879 3.415 ( -1.662 1.662 1.662) 2.879 3.479 ( -3.503 3.503 3.503) 6.067 3.660 ( 1.173 -1.173 -1.173) 2.032 3.660 ( 1.173 -1.173 -1.173) 2.032 3.823 ( 1.582 -1.582 -1.582) 2.740 3.823 ( 1.582 -1.582 -1.582) 2.740 3.828 ( 1.483 -1.483 -1.483) 2.568 3.907 ( 0.622 -0.622 -0.622) 1.078 3.964 ( -2.262 2.262 2.262) 3.919 3.987 ( -0.825 0.825 0.825) 1.429 3.987 ( -0.825 0.825 0.825) 1.429 4.066 ( -0.732 0.732 0.732) 1.267 4.066 ( -0.732 0.732 0.732) 1.267 4.534 ( 5.145 -5.145 -5.145) 8.912 4.534 ( 5.145 -5.145 -5.145) 8.912 4.612 ( 4.392 -4.392 -4.392) 7.607 4.825 ( -0.899 0.899 0.899) 1.556 5.059 ( 1.716 -1.716 -1.716) 2.973 ======================= 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( -5.808 5.808 5.808) 10.059 1.089 ( -5.808 5.808 5.808) 10.059 1.354 ( -1.430 1.430 1.430) 2.478 1.414 ( -0.636 0.636 0.636) 1.102 1.414 ( -0.636 0.636 0.636) 1.102 1.493 ( -8.011 8.011 8.011) 13.875 1.621 ( 1.412 -1.412 -1.412) 2.446 1.621 ( 1.412 -1.412 -1.412) 2.446 1.901 ( -1.995 1.995 1.995) 3.456 1.927 ( -2.936 2.936 2.936) 5.085 1.927 ( -2.936 2.936 2.936) 5.085 2.252 ( -0.197 0.197 0.197) 0.342 2.308 ( 2.261 -2.261 -2.261) 3.916 2.308 ( 2.261 -2.261 -2.261) 3.916 2.536 ( 0.859 -0.859 -0.859) 1.488 2.552 ( 0.607 -0.607 -0.607) 1.052 2.552 ( 0.607 -0.607 -0.607) 1.052 2.729 ( 0.652 -0.652 -0.652) 1.129 2.757 ( 0.258 -0.258 -0.258) 0.446 2.757 ( 0.258 -0.258 -0.258) 0.446 2.759 ( 3.198 -3.198 -3.198) 5.539 2.913 ( 2.503 -2.503 -2.503) 4.335 3.035 ( 0.575 -0.575 -0.575) 0.995 3.035 ( 0.575 -0.575 -0.575) 0.995 3.109 ( -0.487 0.487 0.487) 0.844 3.109 ( -0.487 0.487 0.487) 0.844 3.249 ( -1.302 1.302 1.302) 2.256 3.433 ( -0.762 0.762 0.762) 1.321 3.433 ( -0.762 0.762 0.762) 1.321 3.535 ( -3.647 3.647 3.647) 6.316 3.535 ( -3.647 3.647 3.647) 6.316 3.597 ( -3.080 3.080 3.080) 5.335 3.631 ( 0.387 -0.387 -0.387) 0.671 3.631 ( 0.387 -0.387 -0.387) 0.671 3.751 ( 2.524 -2.524 -2.524) 4.371 3.760 ( 1.925 -1.925 -1.925) 3.335 3.760 ( 1.925 -1.925 -1.925) 3.335 3.889 ( 0.326 -0.326 -0.326) 0.564 3.984 ( 0.400 -0.400 -0.400) 0.693 3.984 ( 0.400 -0.400 -0.400) 0.693 4.070 ( -2.994 2.994 2.994) 5.186 4.153 ( -3.861 3.861 3.861) 6.688 4.153 ( -3.861 3.861 3.861) 6.688 4.349 ( 5.342 -5.342 -5.342) 9.253 4.349 ( 5.342 -5.342 -5.342) 9.253 4.456 ( 3.798 -3.798 -3.798) 6.578 4.859 ( -0.793 0.793 0.793) 1.374 5.009 ( 1.014 -1.014 -1.014) 1.756 ======================= 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.332 ( -0.000 0.000 14.279) 14.279 0.332 ( -0.000 0.000 14.279) 14.279 0.793 ( -0.000 0.000 32.337) 32.337 1.161 ( -0.000 0.000 4.187) 4.187 1.170 ( -0.000 0.000 2.046) 2.046 1.170 ( -0.000 0.000 2.046) 2.046 1.583 ( -0.000 0.000 3.202) 3.202 1.658 ( -0.000 0.000 9.524) 9.524 1.658 ( -0.000 0.000 9.524) 9.524 1.705 ( 0.000 -0.000 -1.656) 1.656 1.744 ( 0.000 -0.000 -0.420) 0.420 2.138 ( -0.000 0.000 3.046) 3.046 2.600 ( 0.000 -0.000 -7.235) 7.235 2.600 ( 0.000 -0.000 -7.235) 7.235 2.639 ( 0.000 -0.000 -9.477) 9.477 2.734 ( 0.000 -0.000 -0.232) 0.232 2.758 ( -0.000 0.000 1.003) 1.003 2.760 ( 0.000 -0.000 -0.511) 0.511 2.760 ( 0.000 -0.000 -0.511) 0.511 2.784 ( 0.000 -0.000 -0.515) 0.515 2.834 ( -0.000 0.000 1.443) 1.443 2.834 ( -0.000 0.000 1.443) 1.443 3.001 ( -0.000 0.000 2.016) 2.016 3.116 ( -0.000 0.000 9.852) 9.852 3.116 ( -0.000 0.000 9.852) 9.852 3.152 ( -0.000 0.000 5.082) 5.082 3.205 ( 0.000 -0.000 -0.051) 0.051 3.229 ( -0.000 0.000 0.043) 0.043 3.342 ( 0.000 -0.000 -2.579) 2.579 3.342 ( 0.000 -0.000 -2.579) 2.579 3.371 ( -0.000 0.000 4.500) 4.500 3.404 ( -0.000 0.000 3.860) 3.860 3.716 ( -0.000 0.000 0.329) 0.329 3.716 ( -0.000 0.000 0.329) 0.329 3.825 ( -0.000 0.000 1.282) 1.282 3.875 ( 0.000 -0.000 -0.210) 0.210 3.875 ( 0.000 -0.000 -0.210) 0.210 3.938 ( 0.000 -0.000 -2.464) 2.464 3.939 ( -0.000 0.000 0.263) 0.263 3.939 ( -0.000 0.000 0.263) 0.263 3.942 ( -0.000 0.000 0.801) 0.801 4.062 ( 0.000 -0.000 -1.669) 1.669 4.078 ( 0.000 -0.000 -0.431) 0.431 4.655 ( 0.000 -0.000 -4.334) 4.334 4.679 ( 0.000 -0.000 -4.026) 4.026 4.679 ( 0.000 -0.000 -4.026) 4.026 4.807 ( 0.000 -0.000 -4.180) 4.180 5.038 ( 0.000 -0.000 -8.367) 8.367 ======================= 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( -10.053 10.053 10.148) 17.467 0.660 ( -12.692 12.692 9.732) 20.418 1.142 ( -2.824 2.824 21.147) 21.521 1.213 ( -3.196 3.196 -0.496) 4.547 1.240 ( -5.231 5.231 0.931) 7.456 1.259 ( -3.623 3.623 4.404) 6.756 1.664 ( -1.606 1.606 2.756) 3.571 1.674 ( 0.553 -0.553 -1.652) 1.828 1.706 ( -1.036 1.036 -2.235) 2.672 1.790 ( -2.410 2.410 5.718) 6.657 1.791 ( -2.213 2.213 5.642) 6.452 2.174 ( -1.700 1.700 -0.503) 2.456 2.448 ( 4.378 -4.378 -2.023) 6.513 2.511 ( 3.053 -3.053 -2.101) 4.802 2.586 ( -0.324 0.324 -3.454) 3.485 2.637 ( 4.875 -4.875 -0.196) 6.897 2.705 ( 4.299 -4.299 1.200) 6.197 2.754 ( 0.111 -0.111 -0.576) 0.597 2.762 ( 1.470 -1.470 3.108) 3.739 2.764 ( 0.008 -0.008 -0.187) 0.187 2.917 ( -2.032 2.032 1.607) 3.293 2.948 ( -5.264 5.264 -0.467) 7.459 3.062 ( -1.543 1.543 1.004) 2.402 3.151 ( 4.070 -4.070 0.165) 5.758 3.165 ( 4.999 -4.999 1.606) 7.250 3.170 ( 0.149 -0.149 3.313) 3.320 3.199 ( 1.628 -1.628 5.004) 5.509 3.293 ( -4.336 4.336 3.671) 7.147 3.297 ( -0.355 0.355 4.100) 4.130 3.352 ( -1.774 1.774 2.364) 3.447 3.473 ( -0.692 0.692 7.661) 7.723 3.490 ( -2.088 2.088 6.790) 7.404 3.684 ( 2.469 -2.469 0.362) 3.511 3.704 ( 1.281 -1.281 0.273) 1.832 3.828 ( 2.388 -2.388 -2.248) 4.057 3.847 ( 0.243 -0.243 0.796) 0.867 3.856 ( 1.336 -1.336 -0.525) 1.961 3.923 ( 0.910 -0.910 0.042) 1.287 3.923 ( -1.890 1.890 -1.285) 2.966 3.963 ( -1.691 1.691 0.446) 2.432 3.976 ( -1.335 1.335 0.983) 2.129 4.044 ( -0.337 0.337 -1.342) 1.424 4.068 ( 0.247 -0.247 -0.410) 0.539 4.538 ( 3.565 -3.565 -7.704) 9.208 4.584 ( 3.263 -3.263 -6.143) 7.683 4.630 ( 1.189 -1.189 -5.615) 5.862 4.764 ( -1.805 1.805 -5.140) 5.738 4.970 ( -2.938 2.938 -10.695) 11.474 ======================= 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( -9.955 9.955 6.447) 15.484 1.025 ( -9.986 9.986 7.432) 15.959 1.282 ( -4.150 4.150 -2.737) 6.476 1.285 ( -3.742 3.742 -5.215) 7.429 1.387 ( -2.867 2.867 3.455) 5.327 1.450 ( -6.125 6.125 5.370) 10.191 1.570 ( 1.295 -1.295 -8.709) 8.900 1.626 ( 1.183 -1.183 -3.268) 3.672 1.846 ( -5.174 5.174 3.886) 8.285 1.870 ( -3.007 3.007 -2.677) 5.025 1.881 ( -2.746 2.746 0.976) 4.004 2.199 ( -2.446 2.446 -3.478) 4.905 2.386 ( 3.583 -3.583 5.743) 7.659 2.411 ( 5.582 -5.582 1.860) 8.110 2.574 ( 2.121 -2.121 2.220) 3.732 2.584 ( 0.837 -0.837 3.622) 3.810 2.627 ( 3.957 -3.957 2.052) 5.960 2.721 ( 1.720 -1.720 -2.262) 3.322 2.752 ( 1.458 -1.458 1.435) 2.513 2.763 ( 0.117 -0.117 0.941) 0.956 2.931 ( 5.155 -5.155 6.464) 9.744 2.979 ( 4.862 -4.862 -1.189) 6.978 3.040 ( -3.483 3.483 -0.363) 4.939 3.059 ( 0.966 -0.966 0.392) 1.421 3.105 ( 3.836 -3.836 3.033) 6.215 3.235 ( 3.705 -3.705 7.362) 9.036 3.238 ( -1.907 1.907 2.382) 3.598 3.362 ( -2.911 2.911 -0.456) 4.142 3.374 ( -3.167 3.167 -1.756) 4.811 3.494 ( -3.486 3.486 7.679) 9.126 3.555 ( -0.503 0.503 4.227) 4.287 3.617 ( -0.915 0.915 6.587) 6.713 3.646 ( 1.414 -1.414 1.706) 2.628 3.672 ( 1.807 -1.807 0.525) 2.608 3.750 ( 1.397 -1.397 -1.315) 2.374 3.804 ( 2.538 -2.538 -1.007) 3.728 3.814 ( 2.550 -2.550 0.129) 3.609 3.904 ( 0.796 -0.796 0.346) 1.177 3.976 ( -0.653 0.653 -0.768) 1.201 3.994 ( 0.450 -0.450 -0.156) 0.655 4.020 ( -3.752 3.752 2.243) 5.761 4.096 ( -3.098 3.098 1.137) 4.527 4.098 ( -4.318 4.318 2.338) 6.538 4.359 ( 3.749 -3.749 -8.179) 9.748 4.409 ( 5.054 -5.054 -7.456) 10.328 4.491 ( 3.883 -3.883 -6.395) 8.429 4.774 ( -3.920 3.920 -5.795) 8.019 4.925 ( -3.289 3.289 -9.538) 10.612 ======================= Grid point 11 (8/20) ======================= 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 5.285 -5.285 -10.087) 12.555 1.140 ( -2.144 2.144 0.438) 3.063 1.317 ( -4.794 4.794 -3.401) 7.585 1.328 ( -1.733 1.733 -1.838) 3.063 1.414 ( 1.119 -1.119 -1.614) 2.261 1.504 ( -4.626 4.626 -6.903) 9.510 1.554 ( -0.101 0.101 -2.837) 2.840 1.596 ( -1.416 1.416 0.346) 2.033 1.872 ( -1.847 1.847 -6.496) 7.001 1.920 ( -1.333 1.333 -1.523) 2.424 1.947 ( 0.503 -0.503 0.788) 1.061 2.208 ( -2.005 2.005 -3.148) 4.236 2.324 ( 3.271 -3.271 1.227) 4.786 2.392 ( 2.711 -2.711 8.060) 8.925 2.556 ( 1.557 -1.557 1.402) 2.611 2.585 ( 1.724 -1.724 2.229) 3.304 2.592 ( 1.828 -1.828 2.237) 3.418 2.681 ( 0.007 -0.007 1.283) 1.283 2.741 ( 0.645 -0.645 1.559) 1.807 2.783 ( 0.560 -0.560 2.989) 3.092 2.901 ( 4.283 -4.283 7.301) 9.486 2.927 ( 0.338 -0.338 4.311) 4.337 3.055 ( 0.495 -0.495 2.664) 2.754 3.081 ( 1.845 -1.845 3.710) 4.535 3.108 ( -2.282 2.282 0.680) 3.299 3.191 ( 5.312 -5.312 4.080) 8.549 3.268 ( 0.761 -0.761 0.113) 1.082 3.382 ( -1.085 1.085 -4.632) 4.880 3.407 ( -1.434 1.434 -2.111) 2.928 3.524 ( 2.541 -2.541 -6.829) 7.717 3.607 ( 0.251 -0.251 3.012) 3.033 3.643 ( 1.936 -1.936 0.983) 2.909 3.645 ( -1.007 1.007 1.928) 2.397 3.690 ( 1.355 -1.355 6.331) 6.615 3.731 ( 2.211 -2.211 -0.250) 3.137 3.736 ( 0.864 -0.864 -0.822) 1.472 3.805 ( -0.092 0.092 6.408) 6.409 3.901 ( 0.360 -0.360 1.422) 1.511 3.980 ( 0.157 -0.157 -0.111) 0.249 3.983 ( -0.441 0.441 0.869) 1.070 4.079 ( 0.597 -0.597 -2.725) 2.853 4.165 ( 1.940 -1.940 -5.054) 5.751 4.179 ( 0.980 -0.980 -3.215) 3.501 4.257 ( -2.604 2.604 -1.646) 4.034 4.291 ( -4.574 4.574 2.572) 6.961 4.421 ( -2.512 2.512 2.404) 4.289 4.786 ( -3.249 3.249 -6.997) 8.371 4.917 ( -4.185 4.185 -6.377) 8.700 ======================= Grid point 12 (9/20) ======================= 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 8.282 -8.282 -13.782) 18.086 1.030 ( 9.693 -9.693 -1.589) 13.800 1.272 ( 1.639 -1.639 -4.473) 5.037 1.279 ( 3.530 -3.530 -4.997) 7.063 1.367 ( 10.326 -10.326 -3.826) 15.097 1.377 ( 2.229 -2.229 -1.395) 3.447 1.593 ( -4.977 4.977 -1.998) 7.316 1.680 ( -2.316 2.316 3.912) 5.103 1.803 ( 2.151 -2.151 -4.963) 5.821 1.859 ( 5.237 -5.237 -0.620) 7.432 1.889 ( 3.977 -3.977 -1.480) 5.816 2.211 ( -0.308 0.308 -1.681) 1.736 2.315 ( -2.468 2.468 -0.350) 3.507 2.465 ( -1.849 1.849 6.914) 7.392 2.549 ( -0.443 0.443 0.262) 0.679 2.602 ( -1.737 1.737 0.468) 2.501 2.602 ( -0.957 0.957 1.968) 2.388 2.695 ( -0.736 0.736 -0.272) 1.076 2.734 ( 0.128 -0.128 -1.687) 1.697 2.784 ( 1.310 -1.310 0.933) 2.075 2.956 ( 0.793 -0.793 8.464) 8.538 3.030 ( -3.213 3.213 5.751) 7.329 3.086 ( 1.016 -1.016 1.235) 1.895 3.091 ( 0.146 -0.146 3.956) 3.961 3.122 ( 3.257 -3.257 4.907) 6.730 3.145 ( 0.598 -0.598 1.376) 1.615 3.209 ( 3.104 -3.104 -2.292) 4.952 3.318 ( 0.191 -0.191 -8.613) 8.617 3.370 ( 2.953 -2.953 -6.644) 7.847 3.380 ( 1.591 -1.591 -2.651) 3.477 3.535 ( 5.765 -5.765 0.836) 8.196 3.591 ( 6.030 -6.030 0.662) 8.553 3.622 ( -0.650 0.650 -0.218) 0.945 3.704 ( -0.176 0.176 3.075) 3.085 3.775 ( -2.544 2.544 0.330) 3.613 3.790 ( -2.405 2.405 2.972) 4.517 3.861 ( 0.509 -0.509 3.137) 3.218 3.916 ( 0.126 -0.126 1.857) 1.866 3.979 ( 2.213 -2.213 -3.983) 5.066 3.982 ( -0.014 0.014 -0.736) 0.736 4.005 ( 0.592 -0.592 1.268) 1.519 4.067 ( 1.721 -1.721 -2.993) 3.857 4.071 ( 0.968 -0.968 -2.750) 3.072 4.410 ( -7.285 7.285 1.339) 10.390 4.457 ( -6.678 6.678 2.169) 9.690 4.584 ( -4.000 4.000 7.334) 9.262 4.770 ( -2.347 2.347 -6.055) 6.905 4.965 ( -4.747 4.747 -3.414) 7.532 ======================= Grid point 13 (10/20) ======================= 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 10.194 -10.194 -0.000) 14.417 0.739 ( 14.597 -14.597 -0.000) 20.643 0.949 ( 19.073 -19.073 -0.000) 26.973 1.199 ( 2.405 -2.405 -0.000) 3.402 1.226 ( 3.017 -3.017 -0.000) 4.267 1.276 ( 5.303 -5.303 -0.000) 7.500 1.654 ( -0.920 0.920 0.000) 1.301 1.669 ( 4.915 -4.915 -0.000) 6.951 1.710 ( 6.744 -6.744 -0.000) 9.537 1.752 ( -0.306 0.306 0.000) 0.433 1.763 ( 5.028 -5.028 -0.000) 7.111 2.175 ( 2.497 -2.497 -0.000) 3.531 2.424 ( -6.936 6.936 0.000) 9.810 2.592 ( -3.337 3.337 0.000) 4.719 2.596 ( -4.094 4.094 0.000) 5.790 2.657 ( -2.442 2.442 0.000) 3.454 2.668 ( -3.448 3.448 0.000) 4.877 2.723 ( -1.755 1.755 0.000) 2.481 2.725 ( -1.429 1.429 0.000) 2.021 2.762 ( 0.636 -0.636 -0.000) 0.900 2.948 ( 4.297 -4.297 -0.000) 6.077 3.027 ( 0.036 -0.036 -0.000) 0.052 3.089 ( 5.135 -5.135 -0.000) 7.263 3.105 ( 3.605 -3.605 -0.000) 5.098 3.107 ( 1.665 -1.665 -0.000) 2.354 3.115 ( 2.490 -2.490 -0.000) 3.522 3.202 ( -1.885 1.885 0.000) 2.666 3.255 ( -3.283 3.283 0.000) 4.642 3.295 ( -0.254 0.254 0.000) 0.359 3.295 ( 3.774 -3.774 -0.000) 5.337 3.441 ( 3.059 -3.059 -0.000) 4.326 3.465 ( 5.101 -5.101 -0.000) 7.214 3.654 ( -2.011 2.011 0.000) 2.844 3.722 ( 0.368 -0.368 -0.000) 0.520 3.829 ( -2.001 2.001 0.000) 2.829 3.846 ( 1.213 -1.213 -0.000) 1.715 3.859 ( -1.546 1.546 0.000) 2.186 3.928 ( -0.027 0.027 0.000) 0.038 3.938 ( -0.085 0.085 0.000) 0.121 3.954 ( 0.948 -0.948 -0.000) 1.341 3.976 ( 1.688 -1.688 -0.000) 2.387 4.055 ( -0.850 0.850 0.000) 1.202 4.067 ( -0.647 0.647 0.000) 0.914 4.573 ( -6.170 6.170 0.000) 8.726 4.610 ( -5.431 5.431 0.000) 7.680 4.684 ( -1.126 1.126 0.000) 1.592 4.789 ( -2.395 2.395 0.000) 3.387 5.043 ( -3.825 3.825 0.000) 5.409 ======================= Grid point 16 (11/20) ======================= 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( -0.000 0.000 11.367) 11.367 0.624 ( -0.000 0.000 11.367) 11.367 1.145 ( 0.000 -0.000 -3.586) 3.586 1.145 ( 0.000 -0.000 -3.586) 3.586 1.283 ( -0.000 0.000 6.302) 6.302 1.321 ( -0.000 0.000 11.417) 11.417 1.640 ( 0.000 -0.000 -8.682) 8.682 1.649 ( 0.000 -0.000 -3.374) 3.374 1.699 ( -0.000 0.000 7.614) 7.614 1.790 ( 0.000 -0.000 -1.975) 1.975 1.790 ( 0.000 -0.000 -1.975) 1.975 2.123 ( 0.000 -0.000 -4.434) 4.434 2.518 ( -0.000 0.000 2.206) 2.206 2.569 ( -0.000 0.000 6.746) 6.746 2.569 ( -0.000 0.000 6.746) 6.746 2.732 ( -0.000 0.000 0.089) 0.089 2.749 ( 0.000 -0.000 -0.277) 0.277 2.749 ( 0.000 -0.000 -0.277) 0.277 2.770 ( 0.000 -0.000 -0.650) 0.650 2.862 ( -0.000 0.000 1.076) 1.076 2.862 ( -0.000 0.000 1.076) 1.076 2.934 ( -0.000 0.000 12.435) 12.435 3.057 ( -0.000 0.000 2.805) 2.805 3.197 ( 0.000 -0.000 -0.739) 0.739 3.202 ( -0.000 0.000 0.140) 0.140 3.203 ( 0.000 -0.000 -0.684) 0.684 3.247 ( 0.000 -0.000 -0.340) 0.340 3.247 ( 0.000 -0.000 -0.340) 0.340 3.420 ( -0.000 0.000 11.219) 11.219 3.420 ( -0.000 0.000 11.219) 11.219 3.559 ( -0.000 0.000 8.271) 8.271 3.565 ( -0.000 0.000 11.909) 11.909 3.719 ( 0.000 -0.000 -0.130) 0.130 3.719 ( 0.000 -0.000 -0.130) 0.130 3.860 ( 0.000 -0.000 -3.142) 3.142 3.866 ( -0.000 0.000 2.306) 2.306 3.867 ( 0.000 -0.000 -0.435) 0.435 3.867 ( 0.000 -0.000 -0.435) 0.435 3.936 ( 0.000 -0.000 -0.361) 0.361 3.936 ( 0.000 -0.000 -0.361) 0.361 3.967 ( -0.000 0.000 1.425) 1.425 4.025 ( 0.000 -0.000 -1.411) 1.411 4.063 ( 0.000 -0.000 -0.922) 0.922 4.505 ( 0.000 -0.000 -9.302) 9.302 4.538 ( 0.000 -0.000 -8.487) 8.487 4.538 ( 0.000 -0.000 -8.487) 8.487 4.662 ( 0.000 -0.000 -8.697) 8.697 4.775 ( 0.000 -0.000 -14.479) 14.479 ======================= Grid point 17 (12/20) ======================= q-point: ( 0.43 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( -6.981 6.981 7.057) 12.135 0.858 ( -9.838 9.838 6.921) 15.539 1.147 ( -3.780 3.780 -3.682) 6.491 1.154 ( -3.769 3.769 -4.009) 6.670 1.381 ( -2.101 2.101 5.806) 6.523 1.384 ( -0.487 0.487 -1.647) 1.785 1.502 ( 1.798 -1.798 -9.874) 10.196 1.602 ( 0.472 -0.472 -4.278) 4.329 1.755 ( -1.892 1.892 -6.920) 7.419 1.765 ( -2.835 2.835 -4.197) 5.804 1.833 ( -3.414 3.414 5.732) 7.494 2.092 ( -2.204 2.204 -5.328) 6.173 2.560 ( 3.131 -3.131 11.117) 11.966 2.578 ( 6.371 -6.371 3.035) 9.507 2.669 ( 0.098 -0.098 8.891) 8.892 2.672 ( 2.994 -2.994 3.925) 5.774 2.732 ( 3.142 -3.142 0.915) 4.537 2.746 ( 0.744 -0.744 1.286) 1.661 2.777 ( -0.904 0.904 2.776) 3.056 2.828 ( 3.014 -3.014 1.447) 4.501 2.941 ( -4.468 4.468 -0.277) 6.325 3.059 ( 0.581 -0.581 2.994) 3.105 3.093 ( 0.422 -0.422 1.975) 2.063 3.116 ( 5.624 -5.624 2.207) 8.253 3.201 ( -2.230 2.230 0.189) 3.159 3.218 ( 1.115 -1.115 1.204) 1.984 3.231 ( -0.772 0.772 0.364) 1.151 3.286 ( -3.014 3.014 -0.738) 4.326 3.490 ( 4.421 -4.421 8.142) 10.265 3.547 ( -0.701 0.701 8.309) 8.368 3.601 ( 2.726 -2.726 1.853) 4.278 3.704 ( 0.214 -0.214 10.494) 10.499 3.710 ( 0.924 -0.924 0.965) 1.625 3.719 ( 1.965 -1.965 3.184) 4.226 3.798 ( 2.137 -2.137 2.930) 4.209 3.847 ( 1.612 -1.612 0.365) 2.309 3.866 ( 0.947 -0.947 1.821) 2.260 3.925 ( 0.601 -0.601 0.429) 0.953 3.927 ( -3.355 3.355 1.875) 5.102 3.976 ( -2.410 2.410 1.354) 3.667 3.996 ( -0.601 0.601 0.957) 1.281 4.029 ( -2.416 2.416 0.250) 3.426 4.054 ( -0.704 0.704 -0.758) 1.251 4.337 ( 3.179 -3.179 -10.005) 10.969 4.402 ( 2.802 -2.802 -9.686) 10.465 4.457 ( -0.131 0.131 -9.439) 9.441 4.586 ( -3.194 3.194 -10.717) 11.630 4.682 ( -5.567 5.567 -13.156) 15.332 ======================= Grid point 18 (13/20) ======================= q-point: ( 0.57 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( -6.719 6.719 0.461) 9.513 1.095 ( 0.326 -0.326 -7.406) 7.421 1.171 ( -5.237 5.237 5.505) 9.227 1.234 ( -5.688 5.688 0.306) 8.049 1.318 ( -3.041 3.041 -8.637) 9.649 1.443 ( 1.952 -1.952 -0.140) 2.764 1.464 ( -3.604 3.604 -2.715) 5.775 1.565 ( -1.595 1.595 -0.170) 2.262 1.741 ( -3.076 3.076 -5.331) 6.881 1.810 ( -4.715 4.715 -2.937) 7.286 1.959 ( -1.896 1.896 3.535) 4.437 2.103 ( -3.658 3.658 -3.911) 6.485 2.447 ( 6.145 -6.145 0.659) 8.715 2.559 ( 4.787 -4.787 4.437) 8.094 2.629 ( 3.272 -3.272 1.247) 4.792 2.661 ( 3.506 -3.506 0.524) 4.986 2.695 ( 5.880 -5.880 1.139) 8.393 2.753 ( 1.553 -1.553 4.351) 4.874 2.803 ( 1.252 -1.252 6.500) 6.737 2.834 ( 0.223 -0.223 3.593) 3.607 3.001 ( 2.089 -2.089 2.571) 3.917 3.034 ( -4.105 4.105 -0.138) 5.807 3.069 ( 3.354 -3.354 2.564) 5.392 3.103 ( 0.546 -0.546 2.940) 3.039 3.159 ( 3.305 -3.305 -0.482) 4.699 3.258 ( -1.834 1.834 -0.695) 2.686 3.272 ( -0.991 0.991 -1.700) 2.203 3.343 ( -2.499 2.499 -0.700) 3.603 3.421 ( 5.909 -5.909 3.729) 9.151 3.516 ( 3.974 -3.974 -3.820) 6.795 3.617 ( -0.901 0.901 1.243) 1.781 3.651 ( 1.589 -1.589 -0.184) 2.255 3.706 ( 1.249 -1.249 2.663) 3.195 3.788 ( 1.337 -1.337 6.622) 6.886 3.796 ( 3.882 -3.882 0.615) 5.524 3.821 ( 2.742 -2.742 2.678) 4.712 3.890 ( 0.821 -0.821 6.869) 6.966 3.930 ( 0.351 -0.351 2.153) 2.210 3.983 ( -0.725 0.725 0.651) 1.214 3.990 ( 0.818 -0.818 -0.176) 1.170 4.047 ( -1.652 1.652 0.530) 2.396 4.114 ( -4.167 4.167 0.736) 5.939 4.127 ( -0.761 0.761 -3.482) 3.644 4.221 ( -2.108 2.108 -1.572) 3.369 4.224 ( 3.454 -3.454 -7.741) 9.153 4.386 ( -2.467 2.467 0.757) 3.569 4.574 ( -6.130 6.130 -11.251) 14.204 4.708 ( -6.654 6.654 -7.219) 11.860 ======================= Grid point 19 (14/20) ======================= 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 8.640 -8.640 -0.000) 12.218 1.120 ( -1.191 1.191 0.000) 1.685 1.270 ( -0.283 0.283 0.000) 0.400 1.328 ( 5.631 -5.631 -0.000) 7.964 1.360 ( -3.436 3.436 0.000) 4.859 1.427 ( -8.516 8.516 0.000) 12.044 1.502 ( 1.175 -1.175 -0.000) 1.662 1.635 ( -3.262 3.262 0.000) 4.613 1.770 ( -2.004 2.004 0.000) 2.834 1.889 ( -2.827 2.827 0.000) 3.999 1.958 ( 3.182 -3.182 -0.000) 4.500 2.164 ( -2.855 2.855 0.000) 4.038 2.335 ( 3.793 -3.793 -0.000) 5.364 2.499 ( 1.903 -1.903 -0.000) 2.691 2.572 ( 2.126 -2.126 -0.000) 3.006 2.585 ( 2.448 -2.448 -0.000) 3.462 2.609 ( 1.113 -1.113 -0.000) 1.574 2.726 ( 1.655 -1.655 -0.000) 2.340 2.785 ( 4.286 -4.286 -0.000) 6.062 2.830 ( 1.681 -1.681 -0.000) 2.378 3.039 ( -0.555 0.555 0.000) 0.784 3.045 ( 0.986 -0.986 -0.000) 1.394 3.090 ( 0.275 -0.275 -0.000) 0.389 3.117 ( -3.004 3.004 0.000) 4.249 3.122 ( -0.054 0.054 0.000) 0.077 3.218 ( 3.249 -3.249 -0.000) 4.595 3.253 ( 1.538 -1.538 -0.000) 2.176 3.338 ( 5.566 -5.566 -0.000) 7.871 3.375 ( -0.675 0.675 0.000) 0.954 3.385 ( 2.637 -2.637 -0.000) 3.729 3.625 ( 0.496 -0.496 -0.000) 0.701 3.671 ( -2.565 2.565 0.000) 3.628 3.679 ( 6.200 -6.200 -0.000) 8.769 3.725 ( 5.249 -5.249 -0.000) 7.424 3.726 ( -1.623 1.623 0.000) 2.295 3.817 ( 1.080 -1.080 -0.000) 1.528 3.907 ( 1.637 -1.637 -0.000) 2.314 3.938 ( 0.406 -0.406 -0.000) 0.574 3.979 ( 0.138 -0.138 -0.000) 0.196 3.983 ( 0.557 -0.557 -0.000) 0.788 4.052 ( 1.431 -1.431 -0.000) 2.023 4.053 ( 0.887 -0.887 -0.000) 1.255 4.095 ( 2.977 -2.977 -0.000) 4.211 4.255 ( -6.890 6.890 0.000) 9.744 4.318 ( -6.176 6.176 0.000) 8.734 4.563 ( -4.689 4.689 0.000) 6.631 4.605 ( -5.936 5.936 0.000) 8.395 4.814 ( -6.244 6.244 0.000) 8.831 ======================= Grid point 24 (15/20) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( -0.000 0.000 3.883) 3.883 0.805 ( -0.000 0.000 3.883) 3.883 1.067 ( 0.000 -0.000 -1.938) 1.938 1.067 ( 0.000 -0.000 -1.938) 1.938 1.370 ( 0.000 -0.000 -1.323) 1.323 1.426 ( -0.000 0.000 6.285) 6.285 1.430 ( 0.000 -0.000 -7.555) 7.555 1.554 ( 0.000 -0.000 -5.052) 5.052 1.658 ( 0.000 -0.000 -5.436) 5.436 1.658 ( 0.000 -0.000 -5.436) 5.436 1.867 ( -0.000 0.000 6.580) 6.580 2.002 ( 0.000 -0.000 -5.735) 5.735 2.721 ( -0.000 0.000 1.197) 1.197 2.721 ( -0.000 0.000 1.197) 1.197 2.739 ( -0.000 0.000 0.577) 0.577 2.755 ( 0.000 -0.000 -0.731) 0.731 2.765 ( -0.000 0.000 16.066) 16.066 2.801 ( -0.000 0.000 6.188) 6.188 2.801 ( -0.000 0.000 6.188) 6.188 2.875 ( 0.000 -0.000 -0.221) 0.221 2.875 ( 0.000 -0.000 -0.221) 0.221 3.039 ( 0.000 -0.000 -5.032) 5.032 3.119 ( -0.000 0.000 2.609) 2.609 3.169 ( 0.000 -0.000 -1.789) 1.789 3.196 ( 0.000 -0.000 -0.181) 0.181 3.215 ( 0.000 -0.000 -1.237) 1.237 3.246 ( -0.000 0.000 0.676) 0.676 3.246 ( -0.000 0.000 0.676) 0.676 3.596 ( -0.000 0.000 1.441) 1.441 3.596 ( -0.000 0.000 1.441) 1.441 3.744 ( -0.000 0.000 2.691) 2.691 3.744 ( -0.000 0.000 2.691) 2.691 3.791 ( -0.000 0.000 14.698) 14.698 3.820 ( -0.000 0.000 7.680) 7.680 3.878 ( -0.000 0.000 3.588) 3.588 3.883 ( -0.000 0.000 2.203) 2.203 3.883 ( -0.000 0.000 2.203) 2.203 3.941 ( -0.000 0.000 1.648) 1.648 3.941 ( -0.000 0.000 1.648) 1.648 3.942 ( -0.000 0.000 5.421) 5.421 4.002 ( -0.000 0.000 1.648) 1.648 4.011 ( -0.000 0.000 0.273) 0.273 4.037 ( 0.000 -0.000 -1.409) 1.409 4.215 ( 0.000 -0.000 -17.176) 17.176 4.325 ( 0.000 -0.000 -8.827) 8.827 4.325 ( 0.000 -0.000 -8.827) 8.827 4.450 ( 0.000 -0.000 -8.090) 8.090 4.467 ( 0.000 -0.000 -10.145) 10.145 ======================= Grid point 25 (16/20) ======================= q-point: (-0.43 -0.57 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( -5.408 5.408 0.000) 7.648 0.923 ( -7.819 7.819 0.000) 11.057 1.111 ( -4.559 4.559 0.000) 6.447 1.123 ( -5.162 5.162 0.000) 7.301 1.297 ( 5.465 -5.465 -0.000) 7.729 1.387 ( -1.440 1.440 0.000) 2.036 1.485 ( 1.018 -1.018 -0.000) 1.440 1.516 ( -1.900 1.900 0.000) 2.687 1.648 ( -1.955 1.955 0.000) 2.764 1.685 ( -4.303 4.303 0.000) 6.085 1.954 ( -1.365 1.365 0.000) 1.930 1.980 ( -3.565 3.565 0.000) 5.041 2.599 ( 6.876 -6.876 -0.000) 9.724 2.681 ( 3.770 -3.770 -0.000) 5.331 2.709 ( 2.906 -2.906 -0.000) 4.109 2.742 ( 2.821 -2.821 -0.000) 3.989 2.818 ( 2.661 -2.661 -0.000) 3.763 2.818 ( 2.637 -2.637 -0.000) 3.730 2.855 ( -0.500 0.500 0.000) 0.707 2.915 ( 1.760 -1.760 -0.000) 2.489 2.934 ( -4.484 4.484 0.000) 6.341 2.986 ( -2.415 2.415 0.000) 3.415 3.129 ( 3.998 -3.998 -0.000) 5.653 3.135 ( 0.687 -0.687 -0.000) 0.972 3.188 ( -3.128 3.128 0.000) 4.424 3.227 ( -2.198 2.198 0.000) 3.108 3.240 ( 2.366 -2.366 -0.000) 3.346 3.284 ( -2.410 2.410 0.000) 3.408 3.537 ( 4.521 -4.521 -0.000) 6.394 3.605 ( -0.522 0.522 0.000) 0.738 3.701 ( 10.058 -10.058 -0.000) 14.224 3.706 ( 3.453 -3.453 -0.000) 4.883 3.748 ( 1.023 -1.023 -0.000) 1.447 3.867 ( 1.274 -1.274 -0.000) 1.802 3.874 ( 2.054 -2.054 -0.000) 2.905 3.883 ( 0.927 -0.927 -0.000) 1.310 3.930 ( -1.456 1.456 0.000) 2.060 3.956 ( 0.312 -0.312 -0.000) 0.441 3.986 ( 1.215 -1.215 -0.000) 1.719 4.009 ( 0.888 -0.888 -0.000) 1.256 4.022 ( -1.906 1.906 0.000) 2.696 4.044 ( -2.195 2.195 0.000) 3.104 4.104 ( -0.826 0.826 0.000) 1.169 4.128 ( -5.890 5.890 0.000) 8.329 4.239 ( 2.385 -2.385 -0.000) 3.373 4.282 ( -5.002 5.002 0.000) 7.074 4.399 ( -0.418 0.418 0.000) 0.591 4.506 ( -6.864 6.864 0.000) 9.707 ======================= Grid point 68 (17/20) ======================= q-point: ( 0.43 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( -0.000 7.061 10.313) 12.498 0.939 ( -0.000 19.099 7.030) 20.352 1.164 ( 0.000 1.632 -4.005) 4.325 1.292 ( -0.000 9.114 -3.009) 9.598 1.320 ( -0.000 1.359 5.331) 5.502 1.373 ( -0.000 5.247 8.696) 10.156 1.564 ( 0.000 -5.208 -8.365) 9.854 1.674 ( 0.000 0.637 -5.108) 5.147 1.758 ( -0.000 3.007 2.294) 3.782 1.836 ( -0.000 5.573 2.160) 5.977 1.852 ( -0.000 4.148 -1.470) 4.401 2.163 ( 0.000 2.555 -3.883) 4.648 2.399 ( 0.000 -7.798 5.629) 9.617 2.550 ( -0.000 -3.441 3.566) 4.956 2.571 ( -0.000 -0.093 1.518) 1.521 2.591 ( 0.000 -5.049 1.855) 5.379 2.689 ( 0.000 -5.871 1.726) 6.120 2.727 ( -0.000 0.482 2.711) 2.753 2.736 ( 0.000 -2.731 0.850) 2.860 2.827 ( -0.000 -0.916 4.481) 4.574 2.959 ( -0.000 5.510 -2.176) 5.924 3.034 ( -0.000 3.914 5.976) 7.144 3.100 ( -0.000 1.519 -0.106) 1.523 3.141 ( 0.000 -1.966 -0.564) 2.046 3.166 ( 0.000 -1.796 -0.735) 1.940 3.169 ( 0.000 -1.617 0.297) 1.644 3.229 ( -0.000 -0.443 3.728) 3.754 3.296 ( -0.000 3.247 -0.676) 3.317 3.352 ( -0.000 -5.387 10.179) 11.516 3.421 ( -0.000 -0.902 7.985) 8.035 3.569 ( -0.000 2.085 6.059) 6.408 3.615 ( -0.000 3.983 8.327) 9.230 3.653 ( 0.000 -3.375 1.570) 3.722 3.722 ( 0.000 -0.433 0.114) 0.448 3.790 ( 0.000 -3.681 -1.461) 3.961 3.818 ( 0.000 -1.317 -0.975) 1.639 3.877 ( -0.000 0.936 1.675) 1.919 3.925 ( -0.000 2.929 -0.862) 3.053 3.934 ( -0.000 0.010 0.609) 0.609 3.975 ( -0.000 1.977 1.125) 2.275 4.006 ( -0.000 2.508 0.977) 2.692 4.035 ( -0.000 1.332 -0.417) 1.396 4.056 ( 0.000 -0.432 -0.466) 0.635 4.404 ( 0.000 -6.247 -8.835) 10.821 4.456 ( 0.000 -5.711 -8.172) 9.970 4.597 ( 0.000 1.562 -6.711) 6.891 4.677 ( 0.000 -0.435 -7.516) 7.529 4.850 ( 0.000 2.937 -12.403) 12.746 ======================= Grid point 69 (18/20) ======================= q-point: ( 0.57 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( -9.773 6.977 6.333) 13.575 1.130 ( -2.024 -2.563 -3.359) 4.685 1.183 ( -3.534 10.407 -1.250) 11.061 1.303 ( 2.351 0.655 -5.411) 5.936 1.400 ( -1.734 -0.705 -3.992) 4.409 1.417 ( -3.280 1.373 -0.004) 3.556 1.476 ( -4.500 1.573 -3.516) 5.923 1.595 ( 2.383 -1.308 -4.064) 4.889 1.782 ( -4.211 0.669 -3.737) 5.670 1.860 ( -2.113 2.370 -4.852) 5.799 1.944 ( 0.026 3.982 2.887) 4.918 2.143 ( -2.333 0.632 -4.684) 5.271 2.396 ( 1.018 -4.148 5.638) 7.074 2.484 ( 2.816 -2.518 1.344) 4.009 2.610 ( 2.726 -0.630 6.232) 6.831 2.637 ( 1.134 -1.601 4.973) 5.346 2.662 ( 0.458 -1.860 6.852) 7.115 2.719 ( 0.089 -1.340 0.324) 1.381 2.764 ( 5.891 1.192 2.625) 6.559 2.845 ( 2.324 0.970 2.804) 3.769 2.990 ( 1.458 1.126 0.360) 1.877 3.000 ( 6.189 -2.361 2.700) 7.153 3.100 ( 2.744 0.634 1.726) 3.303 3.115 ( 3.103 2.576 1.539) 4.317 3.142 ( 2.323 -2.533 2.543) 4.275 3.225 ( -3.889 -0.630 -0.064) 3.940 3.270 ( -2.475 1.224 -0.056) 2.762 3.344 ( -3.082 1.518 -0.990) 3.575 3.374 ( 2.597 -1.930 4.686) 5.695 3.496 ( -4.591 -2.636 4.172) 6.740 3.597 ( 1.867 0.957 -2.812) 3.509 3.655 ( -0.499 -0.494 1.883) 2.010 3.709 ( 1.638 0.088 1.799) 2.435 3.728 ( 3.398 0.943 5.546) 6.572 3.780 ( 0.769 -0.127 5.513) 5.568 3.789 ( 3.221 -0.773 3.049) 4.503 3.877 ( 5.010 0.532 1.406) 5.231 3.925 ( 1.913 0.303 0.861) 2.120 3.973 ( -1.076 0.939 0.267) 1.453 3.997 ( 0.856 -0.381 -0.184) 0.955 4.035 ( -2.327 2.188 1.276) 3.439 4.093 ( -4.769 2.516 0.647) 5.431 4.120 ( -4.623 3.901 2.636) 6.599 4.238 ( -0.030 -4.919 -7.596) 9.049 4.303 ( 1.198 -4.219 -6.155) 7.558 4.452 ( 6.605 -1.914 -6.749) 9.635 4.649 ( -7.976 0.208 -8.088) 11.361 4.776 ( -6.242 1.063 -10.847) 12.559 ======================= Grid point 76 (19/20) ======================= q-point: ( 0.57 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 0.000 5.947 5.054) 7.805 0.987 ( 0.000 8.846 -4.404) 9.882 1.131 ( 0.000 5.912 4.209) 7.257 1.218 ( 0.000 10.321 -2.359) 10.587 1.343 ( 0.000 -6.303 -7.587) 9.863 1.344 ( 0.000 0.038 -4.454) 4.454 1.460 ( 0.000 1.435 5.068) 5.267 1.567 ( 0.000 0.493 -4.638) 4.664 1.699 ( 0.000 2.955 -2.831) 4.093 1.736 ( 0.000 4.931 -5.597) 7.459 1.935 ( 0.000 4.919 5.124) 7.103 2.051 ( 0.000 3.124 -5.301) 6.153 2.536 ( 0.000 -9.663 2.808) 10.063 2.560 ( 0.000 -8.568 -0.383) 8.577 2.721 ( -0.000 -3.769 1.602) 4.095 2.739 ( -0.000 -3.142 -0.204) 3.149 2.754 ( 0.000 -1.153 11.524) 11.581 2.770 ( 0.000 -0.982 7.272) 7.338 2.829 ( 0.000 1.072 3.677) 3.830 2.876 ( 0.000 0.003 0.292) 0.292 2.942 ( -0.000 4.758 1.604) 5.021 3.092 ( 0.000 3.854 -5.743) 6.916 3.128 ( 0.000 -0.584 2.441) 2.510 3.139 ( -0.000 -4.098 1.349) 4.315 3.163 ( -0.000 -0.331 0.556) 0.647 3.187 ( 0.000 -0.225 -0.059) 0.233 3.272 ( -0.000 0.184 0.303) 0.355 3.273 ( 0.000 1.527 -0.809) 1.728 3.509 ( 0.000 -6.140 3.101) 6.879 3.565 ( 0.000 -5.146 -1.857) 5.471 3.596 ( 0.000 -3.075 5.644) 6.427 3.686 ( 0.000 -4.896 -1.206) 5.043 3.784 ( 0.000 -1.863 4.955) 5.294 3.803 ( 0.000 0.612 2.285) 2.366 3.825 ( 0.000 0.320 5.365) 5.375 3.866 ( 0.000 -0.571 4.551) 4.586 3.933 ( 0.000 2.062 1.905) 2.808 3.938 ( 0.000 0.192 4.305) 4.309 3.961 ( 0.000 0.599 2.201) 2.281 4.006 ( 0.000 0.247 1.559) 1.578 4.026 ( 0.000 2.006 0.919) 2.207 4.040 ( 0.000 0.508 -0.725) 0.885 4.072 ( 0.000 5.415 3.892) 6.669 4.194 ( 0.000 -4.195 -8.966) 9.899 4.277 ( 0.000 -1.767 -5.371) 5.654 4.394 ( -0.000 4.910 -10.903) 11.958 4.497 ( 0.000 1.582 -6.014) 6.219 4.557 ( -0.000 4.908 -11.140) 12.173 ======================= Grid point 77 (20/20) ======================= 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( -1.590 -2.649 -0.000) 3.090 1.019 ( -5.226 4.013 0.000) 6.589 1.224 ( -1.341 1.833 0.000) 2.272 1.228 ( -0.605 -1.258 -0.000) 1.396 1.303 ( -1.793 6.496 0.000) 6.739 1.383 ( -6.561 2.006 0.000) 6.861 1.479 ( 3.983 -2.074 -0.000) 4.491 1.551 ( -3.597 0.798 0.000) 3.684 1.722 ( -0.666 2.764 0.000) 2.843 1.782 ( -5.012 2.757 0.000) 5.721 1.994 ( 1.800 0.069 -0.000) 1.801 2.066 ( -4.425 2.033 0.000) 4.870 2.448 ( 3.602 -3.015 -0.000) 4.697 2.497 ( -1.382 -4.371 -0.000) 4.584 2.667 ( 2.893 -1.670 -0.000) 3.341 2.709 ( 1.121 -1.628 -0.000) 1.977 2.759 ( 5.568 -0.456 -0.000) 5.587 2.759 ( 9.388 -1.575 -0.000) 9.519 2.859 ( 0.966 -1.775 -0.000) 2.021 2.871 ( 0.575 0.551 0.000) 0.796 3.032 ( 1.204 -1.039 -0.000) 1.591 3.045 ( 0.780 3.368 0.000) 3.457 3.082 ( -0.199 2.328 0.000) 2.336 3.153 ( 1.935 1.571 0.000) 2.493 3.172 ( 4.645 -1.852 -0.000) 5.001 3.198 ( -5.695 -3.782 -0.000) 6.837 3.253 ( -1.004 1.554 0.000) 1.850 3.311 ( -3.545 -0.955 0.000) 3.671 3.473 ( 3.723 -4.839 -0.000) 6.106 3.475 ( 3.048 0.649 -0.000) 3.116 3.610 ( -0.719 -3.159 -0.000) 3.239 3.629 ( -1.231 0.548 0.000) 1.347 3.758 ( 5.583 0.935 -0.000) 5.661 3.820 ( 1.720 -0.995 -0.000) 1.987 3.841 ( 3.719 -0.999 -0.000) 3.851 3.866 ( 3.358 -0.633 -0.000) 3.417 3.948 ( 2.256 -0.565 -0.000) 2.326 3.962 ( -0.625 -0.071 0.000) 0.629 3.968 ( 2.564 -0.323 -0.000) 2.584 4.002 ( 1.474 0.223 -0.000) 1.491 4.056 ( -1.456 0.100 0.000) 1.459 4.074 ( 0.636 -2.008 -0.000) 2.106 4.107 ( -5.549 3.280 0.000) 6.446 4.127 ( -2.999 -1.713 -0.000) 3.454 4.265 ( 4.652 1.190 -0.000) 4.802 4.410 ( -7.887 3.572 0.000) 8.658 4.473 ( -2.384 3.588 0.000) 4.308 4.607 ( -10.761 1.265 0.000) 10.835 =================== 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 3/16464 10.0 316.882 316.882 316.882 0.000 -0.000 -0.000 3/16464 20.0 96.277 96.277 96.277 0.000 -0.000 -0.000 3/16464 30.0 37.103 37.103 37.103 0.000 -0.000 -0.000 3/16464 40.0 19.279 19.279 19.279 0.000 -0.000 -0.000 3/16464 50.0 12.474 12.474 12.474 0.000 -0.000 -0.000 3/16464 60.0 9.181 9.181 9.181 0.000 -0.000 -0.000 3/16464 70.0 7.294 7.294 7.294 0.000 -0.000 -0.000 3/16464 80.0 6.078 6.078 6.078 0.000 -0.000 -0.000 3/16464 90.0 5.229 5.229 5.229 0.000 -0.000 -0.000 3/16464 100.0 4.600 4.600 4.600 0.000 -0.000 -0.000 3/16464 110.0 4.113 4.113 4.113 0.000 -0.000 -0.000 3/16464 120.0 3.725 3.725 3.725 0.000 -0.000 -0.000 3/16464 130.0 3.407 3.407 3.407 0.000 -0.000 -0.000 3/16464 140.0 3.141 3.141 3.141 0.000 -0.000 -0.000 3/16464 150.0 2.915 2.915 2.915 0.000 -0.000 -0.000 3/16464 160.0 2.721 2.721 2.721 0.000 -0.000 -0.000 3/16464 170.0 2.551 2.551 2.551 0.000 -0.000 -0.000 3/16464 180.0 2.402 2.402 2.402 0.000 -0.000 -0.000 3/16464 190.0 2.270 2.270 2.270 0.000 -0.000 -0.000 3/16464 200.0 2.153 2.153 2.153 0.000 -0.000 -0.000 3/16464 210.0 2.047 2.047 2.047 0.000 -0.000 -0.000 3/16464 220.0 1.951 1.951 1.951 0.000 -0.000 -0.000 3/16464 230.0 1.864 1.864 1.864 0.000 -0.000 -0.000 3/16464 240.0 1.784 1.784 1.784 0.000 -0.000 -0.000 3/16464 250.0 1.711 1.711 1.711 0.000 -0.000 -0.000 3/16464 260.0 1.644 1.644 1.644 0.000 -0.000 -0.000 3/16464 270.0 1.582 1.582 1.582 0.000 -0.000 -0.000 3/16464 280.0 1.525 1.525 1.525 0.000 -0.000 -0.000 3/16464 290.0 1.471 1.471 1.471 0.000 -0.000 -0.000 3/16464 300.0 1.422 1.422 1.422 0.000 -0.000 -0.000 3/16464 310.0 1.375 1.375 1.375 0.000 -0.000 -0.000 3/16464 320.0 1.332 1.332 1.332 0.000 -0.000 -0.000 3/16464 330.0 1.291 1.291 1.291 0.000 -0.000 -0.000 3/16464 340.0 1.253 1.253 1.253 0.000 -0.000 -0.000 3/16464 350.0 1.217 1.217 1.217 0.000 -0.000 -0.000 3/16464 360.0 1.183 1.183 1.183 0.000 -0.000 -0.000 3/16464 370.0 1.150 1.150 1.150 0.000 -0.000 -0.000 3/16464 380.0 1.120 1.120 1.120 0.000 -0.000 -0.000 3/16464 390.0 1.091 1.091 1.091 0.000 -0.000 -0.000 3/16464 400.0 1.064 1.064 1.064 0.000 -0.000 -0.000 3/16464 410.0 1.038 1.038 1.038 0.000 -0.000 -0.000 3/16464 420.0 1.013 1.013 1.013 0.000 -0.000 -0.000 3/16464 430.0 0.989 0.989 0.989 0.000 -0.000 -0.000 3/16464 440.0 0.967 0.967 0.967 0.000 -0.000 -0.000 3/16464 450.0 0.945 0.945 0.945 0.000 -0.000 -0.000 3/16464 460.0 0.924 0.924 0.924 0.000 -0.000 -0.000 3/16464 470.0 0.905 0.905 0.905 0.000 -0.000 -0.000 3/16464 480.0 0.886 0.886 0.886 0.000 -0.000 -0.000 3/16464 490.0 0.868 0.868 0.868 0.000 -0.000 -0.000 3/16464 500.0 0.850 0.850 0.850 0.000 -0.000 -0.000 3/16464 510.0 0.834 0.834 0.834 0.000 -0.000 -0.000 3/16464 520.0 0.817 0.817 0.817 0.000 -0.000 -0.000 3/16464 530.0 0.802 0.802 0.802 0.000 -0.000 -0.000 3/16464 540.0 0.787 0.787 0.787 0.000 -0.000 -0.000 3/16464 550.0 0.773 0.773 0.773 0.000 -0.000 -0.000 3/16464 560.0 0.759 0.759 0.759 0.000 -0.000 -0.000 3/16464 570.0 0.746 0.746 0.746 0.000 -0.000 -0.000 3/16464 580.0 0.733 0.733 0.733 0.000 -0.000 -0.000 3/16464 590.0 0.720 0.720 0.720 0.000 -0.000 -0.000 3/16464 600.0 0.708 0.708 0.708 0.000 -0.000 -0.000 3/16464 610.0 0.697 0.697 0.697 0.000 -0.000 -0.000 3/16464 620.0 0.686 0.686 0.686 0.000 -0.000 -0.000 3/16464 630.0 0.675 0.675 0.675 0.000 -0.000 -0.000 3/16464 640.0 0.664 0.664 0.664 0.000 -0.000 -0.000 3/16464 650.0 0.654 0.654 0.654 0.000 -0.000 -0.000 3/16464 660.0 0.644 0.644 0.644 0.000 -0.000 -0.000 3/16464 670.0 0.634 0.634 0.634 0.000 -0.000 -0.000 3/16464 680.0 0.625 0.625 0.625 0.000 -0.000 -0.000 3/16464 690.0 0.616 0.616 0.616 0.000 -0.000 -0.000 3/16464 700.0 0.607 0.607 0.607 0.000 -0.000 -0.000 3/16464 710.0 0.599 0.599 0.599 0.000 -0.000 -0.000 3/16464 720.0 0.590 0.590 0.590 0.000 -0.000 -0.000 3/16464 730.0 0.582 0.582 0.582 0.000 -0.000 -0.000 3/16464 740.0 0.574 0.574 0.574 0.000 -0.000 -0.000 3/16464 750.0 0.567 0.567 0.567 0.000 -0.000 -0.000 3/16464 760.0 0.559 0.559 0.559 0.000 -0.000 -0.000 3/16464 770.0 0.552 0.552 0.552 0.000 -0.000 -0.000 3/16464 780.0 0.545 0.545 0.545 0.000 -0.000 -0.000 3/16464 790.0 0.538 0.538 0.538 0.000 -0.000 -0.000 3/16464 800.0 0.531 0.531 0.531 0.000 -0.000 -0.000 3/16464 810.0 0.525 0.525 0.525 0.000 -0.000 -0.000 3/16464 820.0 0.518 0.518 0.518 0.000 -0.000 -0.000 3/16464 830.0 0.512 0.512 0.512 0.000 -0.000 -0.000 3/16464 840.0 0.506 0.506 0.506 0.000 -0.000 -0.000 3/16464 850.0 0.500 0.500 0.500 0.000 -0.000 -0.000 3/16464 860.0 0.494 0.494 0.494 0.000 -0.000 -0.000 3/16464 870.0 0.489 0.489 0.489 0.000 -0.000 -0.000 3/16464 880.0 0.483 0.483 0.483 0.000 -0.000 -0.000 3/16464 890.0 0.478 0.478 0.478 0.000 -0.000 -0.000 3/16464 900.0 0.472 0.472 0.472 0.000 -0.000 -0.000 3/16464 910.0 0.467 0.467 0.467 0.000 -0.000 -0.000 3/16464 920.0 0.462 0.462 0.462 0.000 -0.000 -0.000 3/16464 930.0 0.457 0.457 0.457 0.000 -0.000 -0.000 3/16464 940.0 0.452 0.452 0.452 0.000 -0.000 -0.000 3/16464 950.0 0.447 0.447 0.447 0.000 -0.000 -0.000 3/16464 960.0 0.443 0.443 0.443 0.000 -0.000 -0.000 3/16464 970.0 0.438 0.438 0.438 0.000 -0.000 -0.000 3/16464 980.0 0.434 0.434 0.434 0.000 -0.000 -0.000 3/16464 990.0 0.429 0.429 0.429 0.000 -0.000 -0.000 3/16464 1000.0 0.425 0.425 0.425 0.000 -0.000 -0.000 3/16464 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:53:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|