----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:39:33]------------------------- 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 -4.890812730000000 4.890812730000000 4.890812730000000 b 4.890812730000000 -4.890812730000000 4.890812730000000 c 4.890812730000000 4.890812730000000 -4.890812730000000 Atomic positions (fractional): *1 Nb 0.34279096417706 0.34279096417706 0.00000000000000 92.906 2 Nb 0.65720903582294 0.00000000000000 0.65720903582294 92.906 3 Nb 0.34279096417706 0.00000000000000 0.34279096417706 92.906 4 Nb 0.00000000000000 0.65720903582294 0.65720903582294 92.906 5 Nb 0.00000000000000 0.34279096417706 0.34279096417706 92.906 6 Nb 0.65720903582294 0.65720903582294 0.00000000000000 92.906 *7 Sb 0.66729510736948 0.00000000000000 0.00000000000000 121.760 8 Sb 0.33270489263052 0.33270489263052 0.33270489263052 121.760 9 Sb 0.00000000000000 0.66729510736948 0.00000000000000 121.760 10 Sb 0.00000000000000 0.00000000000000 0.66729510736948 121.760 *11 Te 0.00000000000000 0.32527110834111 0.00000000000000 127.600 *12 Te 0.50000000000000 0.75000000000000 0.25000000000000 127.600 13 Te 0.67472889165889 0.67472889165889 0.67472889165889 127.600 14 Te 0.25000000000000 0.75000000000000 0.50000000000000 127.600 15 Te 0.50000000000000 0.25000000000000 0.75000000000000 127.600 16 Te 0.75000000000000 0.25000000000000 0.50000000000000 127.600 17 Te 0.32527110834111 0.00000000000000 0.00000000000000 127.600 18 Te 0.00000000000000 0.00000000000000 0.32527110834111 127.600 19 Te 0.25000000000000 0.50000000000000 0.75000000000000 127.600 20 Te 0.75000000000000 0.50000000000000 0.25000000000000 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.781625460000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.781625460000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.781625460000001 Atomic positions (fractional): *1 Nb 0.00000000000000 0.00000000000000 0.34279096417706 92.906 > 1 2 Nb 0.00000000000000 0.65720903582294 0.00000000000000 92.906 > 2 3 Nb 0.00000000000000 0.34279096417706 0.00000000000000 92.906 > 3 4 Nb 0.65720903582294 0.00000000000000 0.00000000000000 92.906 > 4 5 Nb 0.34279096417706 0.00000000000000 0.00000000000000 92.906 > 5 6 Nb 0.00000000000000 0.00000000000000 0.65720903582294 92.906 > 6 7 Nb 0.50000000000000 0.50000000000000 0.84279096417706 92.906 > 1 8 Nb 0.50000000000000 0.15720903582294 0.50000000000000 92.906 > 2 9 Nb 0.50000000000000 0.84279096417706 0.50000000000000 92.906 > 3 10 Nb 0.15720903582294 0.50000000000000 0.50000000000000 92.906 > 4 11 Nb 0.84279096417706 0.50000000000000 0.50000000000000 92.906 > 5 12 Nb 0.50000000000000 0.50000000000000 0.15720903582294 92.906 > 6 *13 Sb 0.16635244631526 0.83364755368474 0.83364755368474 121.760 > 7 14 Sb 0.16635244631526 0.16635244631526 0.16635244631526 121.760 > 8 15 Sb 0.83364755368474 0.16635244631526 0.83364755368474 121.760 > 9 16 Sb 0.33364755368474 0.33364755368474 0.66635244631526 121.760 > 10 17 Sb 0.66635244631526 0.33364755368474 0.33364755368474 121.760 > 7 18 Sb 0.66635244631526 0.66635244631526 0.66635244631526 121.760 > 8 19 Sb 0.33364755368474 0.66635244631526 0.33364755368474 121.760 > 9 20 Sb 0.83364755368474 0.83364755368474 0.16635244631526 121.760 > 10 *21 Te 0.66263555417055 0.33736444582945 0.66263555417055 127.600 > 11 *22 Te 0.25000000000000 0.00000000000000 0.50000000000000 127.600 > 12 23 Te 0.33736444582945 0.33736444582945 0.33736444582945 127.600 > 13 24 Te 0.00000000000000 0.50000000000000 0.75000000000000 127.600 > 14 25 Te 0.25000000000000 0.50000000000000 0.00000000000000 127.600 > 15 26 Te 0.50000000000000 0.00000000000000 0.75000000000000 127.600 > 16 27 Te 0.33736444582945 0.66263555417055 0.66263555417055 127.600 > 17 28 Te 0.16263555417055 0.16263555417055 0.83736444582945 127.600 > 18 29 Te 0.50000000000000 0.25000000000000 0.00000000000000 127.600 > 19 30 Te 0.00000000000000 0.25000000000000 0.50000000000000 127.600 > 20 31 Te 0.16263555417055 0.83736444582945 0.16263555417055 127.600 > 11 32 Te 0.75000000000000 0.50000000000000 0.00000000000000 127.600 > 12 33 Te 0.83736444582945 0.83736444582945 0.83736444582945 127.600 > 13 34 Te 0.50000000000000 0.00000000000000 0.25000000000000 127.600 > 14 35 Te 0.75000000000000 0.00000000000000 0.50000000000000 127.600 > 15 36 Te 0.00000000000000 0.50000000000000 0.25000000000000 127.600 > 16 37 Te 0.83736444582945 0.16263555417055 0.16263555417055 127.600 > 17 38 Te 0.66263555417055 0.66263555417055 0.33736444582945 127.600 > 18 39 Te 0.00000000000000 0.75000000000000 0.50000000000000 127.600 > 19 40 Te 0.50000000000000 0.75000000000000 0.00000000000000 127.600 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.781625460000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.781625460000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.781625460000001 Atomic positions (fractional): *1 Nb 0.00000000000000 0.00000000000000 0.34279096417706 92.906 > 1 2 Nb 0.00000000000000 0.65720903582294 0.00000000000000 92.906 > 2 3 Nb 0.00000000000000 0.34279096417706 0.00000000000000 92.906 > 3 4 Nb 0.65720903582294 0.00000000000000 0.00000000000000 92.906 > 4 5 Nb 0.34279096417706 0.00000000000000 0.00000000000000 92.906 > 5 6 Nb 0.00000000000000 0.00000000000000 0.65720903582294 92.906 > 6 7 Nb 0.50000000000000 0.50000000000000 0.84279096417706 92.906 > 1 8 Nb 0.50000000000000 0.15720903582294 0.50000000000000 92.906 > 2 9 Nb 0.50000000000000 0.84279096417706 0.50000000000000 92.906 > 3 10 Nb 0.15720903582294 0.50000000000000 0.50000000000000 92.906 > 4 11 Nb 0.84279096417706 0.50000000000000 0.50000000000000 92.906 > 5 12 Nb 0.50000000000000 0.50000000000000 0.15720903582294 92.906 > 6 *13 Sb 0.16635244631526 0.83364755368474 0.83364755368474 121.760 > 7 14 Sb 0.16635244631526 0.16635244631526 0.16635244631526 121.760 > 8 15 Sb 0.83364755368474 0.16635244631526 0.83364755368474 121.760 > 9 16 Sb 0.33364755368474 0.33364755368474 0.66635244631526 121.760 > 10 17 Sb 0.66635244631526 0.33364755368474 0.33364755368474 121.760 > 7 18 Sb 0.66635244631526 0.66635244631526 0.66635244631526 121.760 > 8 19 Sb 0.33364755368474 0.66635244631526 0.33364755368474 121.760 > 9 20 Sb 0.83364755368474 0.83364755368474 0.16635244631526 121.760 > 10 *21 Te 0.66263555417055 0.33736444582945 0.66263555417055 127.600 > 11 *22 Te 0.25000000000000 0.00000000000000 0.50000000000000 127.600 > 12 23 Te 0.33736444582945 0.33736444582945 0.33736444582945 127.600 > 13 24 Te 0.00000000000000 0.50000000000000 0.75000000000000 127.600 > 14 25 Te 0.25000000000000 0.50000000000000 0.00000000000000 127.600 > 15 26 Te 0.50000000000000 0.00000000000000 0.75000000000000 127.600 > 16 27 Te 0.33736444582945 0.66263555417055 0.66263555417055 127.600 > 17 28 Te 0.16263555417055 0.16263555417055 0.83736444582945 127.600 > 18 29 Te 0.50000000000000 0.25000000000000 0.00000000000000 127.600 > 19 30 Te 0.00000000000000 0.25000000000000 0.50000000000000 127.600 > 20 31 Te 0.16263555417055 0.83736444582945 0.16263555417055 127.600 > 11 32 Te 0.75000000000000 0.50000000000000 0.00000000000000 127.600 > 12 33 Te 0.83736444582945 0.83736444582945 0.83736444582945 127.600 > 13 34 Te 0.50000000000000 0.00000000000000 0.25000000000000 127.600 > 14 35 Te 0.75000000000000 0.00000000000000 0.50000000000000 127.600 > 15 36 Te 0.00000000000000 0.50000000000000 0.25000000000000 127.600 > 16 37 Te 0.83736444582945 0.16263555417055 0.16263555417055 127.600 > 17 38 Te 0.66263555417055 0.66263555417055 0.33736444582945 127.600 > 18 39 Te 0.00000000000000 0.75000000000000 0.50000000000000 127.600 > 19 40 Te 0.50000000000000 0.75000000000000 0.00000000000000 127.600 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 23.5196821 0.0000000 0.0000000 0.0000000 23.5196821 0.0000000 0.0000000 0.0000000 23.5196821 -------------------------- Born effective charges -------------------------- 1 Nb -3.9079064 -0.1310595 0.0000000 -0.1310595 -3.9079064 0.0000000 0.0000000 0.0000000 -3.6859541 2 Nb -3.9079064 0.0000000 0.1310595 0.0000000 -3.6859541 0.0000000 0.1310595 0.0000000 -3.9079064 3 Nb -3.9079064 0.0000000 -0.1310595 0.0000000 -3.6859541 0.0000000 -0.1310595 0.0000000 -3.9079064 4 Nb -3.6859541 0.0000000 0.0000000 0.0000000 -3.9079064 0.1310595 0.0000000 0.1310595 -3.9079064 5 Nb -3.6859541 0.0000000 0.0000000 0.0000000 -3.9079064 -0.1310595 0.0000000 -0.1310595 -3.9079064 6 Nb -3.9079064 0.1310595 0.0000000 0.1310595 -3.9079064 0.0000000 0.0000000 0.0000000 -3.6859541 7 Sb 2.5984137 -0.0921912 -0.0921912 -0.0921912 2.5984137 0.0921912 -0.0921912 0.0921912 2.5984137 8 Sb 2.5984137 0.0921912 0.0921912 0.0921912 2.5984137 0.0921912 0.0921912 0.0921912 2.5984137 9 Sb 2.5984137 -0.0921912 0.0921912 -0.0921912 2.5984137 -0.0921912 0.0921912 -0.0921912 2.5984137 10 Sb 2.5984137 0.0921912 -0.0921912 0.0921912 2.5984137 -0.0921912 -0.0921912 -0.0921912 2.5984137 11 Te 1.9038320 -0.2484605 0.2484605 -0.2484605 1.9038320 -0.2484605 0.2484605 -0.2484605 1.9038320 12 Te 0.4213010 0.0000000 0.0000000 0.0000000 1.0379872 0.0063777 0.0000000 -0.0063777 1.0379872 13 Te 1.9038320 0.2484605 0.2484605 0.2484605 1.9038320 0.2484605 0.2484605 0.2484605 1.9038320 14 Te 1.0379872 -0.0063777 0.0000000 0.0063777 1.0379872 0.0000000 0.0000000 0.0000000 0.4213010 15 Te 0.4213010 0.0000000 0.0000000 0.0000000 1.0379872 -0.0063777 0.0000000 0.0063777 1.0379872 16 Te 1.0379872 0.0063777 0.0000000 -0.0063777 1.0379872 0.0000000 0.0000000 0.0000000 0.4213010 17 Te 1.9038320 -0.2484605 -0.2484605 -0.2484605 1.9038320 0.2484605 -0.2484605 0.2484605 1.9038320 18 Te 1.9038320 0.2484605 -0.2484605 0.2484605 1.9038320 -0.2484605 -0.2484605 -0.2484605 1.9038320 19 Te 1.0379872 0.0000000 -0.0063777 0.0000000 0.4213010 0.0000000 0.0063777 0.0000000 1.0379872 20 Te 1.0379872 0.0000000 0.0063777 0.0000000 0.4213010 0.0000000 -0.0063777 0.0000000 1.0379872 ---------------------------------------------------------------------------- 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: 120/120 Permutation basis: 4254/4254 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 186 Number of blocks in projector: 186 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: 104 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 82 Use standard eigh solver. Tree of FC basis block matrices: - (186, 176), data: False |-- (82, 76), data: True |-- (104, 100), data: True ----- Solver_atoms: 1 -- 40 / 40 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.041 Solver_block: 160 / 160 - Time: 0.019 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.062 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 120/120 Permutation basis: 4254/4254 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 186 Number of blocks in projector: 186 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: 104 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 82 Use standard eigh solver. Tree of FC basis block matrices: - (186, 176), data: False |-- (82, 76), data: True |-- (104, 100), 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 18:39:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:39:37]------------------------- 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 -4.890812730000000 4.890812730000000 4.890812730000000 b 4.890812730000000 -4.890812730000000 4.890812730000000 c 4.890812730000000 4.890812730000000 -4.890812730000000 Atomic positions (fractional): 1 Nb 0.34279096417706 0.34279096417706 0.00000000000000 92.906 2 Nb 0.65720903582294 0.00000000000000 0.65720903582294 92.906 3 Nb 0.34279096417706 0.00000000000000 0.34279096417706 92.906 4 Nb 0.00000000000000 0.65720903582294 0.65720903582294 92.906 5 Nb 0.00000000000000 0.34279096417706 0.34279096417706 92.906 6 Nb 0.65720903582294 0.65720903582294 0.00000000000000 92.906 7 Sb 0.66729510736948 0.00000000000000 0.00000000000000 121.760 8 Sb 0.33270489263052 0.33270489263052 0.33270489263052 121.760 9 Sb 0.00000000000000 0.66729510736948 0.00000000000000 121.760 10 Sb 0.00000000000000 0.00000000000000 0.66729510736948 121.760 11 Te 0.00000000000000 0.32527110834111 0.00000000000000 127.600 12 Te 0.50000000000000 0.75000000000000 0.25000000000000 127.600 13 Te 0.67472889165889 0.67472889165889 0.67472889165889 127.600 14 Te 0.25000000000000 0.75000000000000 0.50000000000000 127.600 15 Te 0.50000000000000 0.25000000000000 0.75000000000000 127.600 16 Te 0.75000000000000 0.25000000000000 0.50000000000000 127.600 17 Te 0.32527110834111 0.00000000000000 0.00000000000000 127.600 18 Te 0.00000000000000 0.00000000000000 0.32527110834111 127.600 19 Te 0.25000000000000 0.50000000000000 0.75000000000000 127.600 20 Te 0.75000000000000 0.50000000000000 0.25000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.781625460000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.781625460000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.781625460000001 Atomic positions (fractional): 1 Nb 0.00000000000000 0.00000000000000 0.34279096417706 92.906 > 1 2 Nb 0.00000000000000 0.65720903582294 0.00000000000000 92.906 > 2 3 Nb 0.00000000000000 0.34279096417706 0.00000000000000 92.906 > 3 4 Nb 0.65720903582294 0.00000000000000 0.00000000000000 92.906 > 4 5 Nb 0.34279096417706 0.00000000000000 0.00000000000000 92.906 > 5 6 Nb 0.00000000000000 0.00000000000000 0.65720903582294 92.906 > 6 7 Nb 0.50000000000000 0.50000000000000 0.84279096417706 92.906 > 1 8 Nb 0.50000000000000 0.15720903582294 0.50000000000000 92.906 > 2 9 Nb 0.50000000000000 0.84279096417706 0.50000000000000 92.906 > 3 10 Nb 0.15720903582294 0.50000000000000 0.50000000000000 92.906 > 4 11 Nb 0.84279096417706 0.50000000000000 0.50000000000000 92.906 > 5 12 Nb 0.50000000000000 0.50000000000000 0.15720903582294 92.906 > 6 13 Sb 0.16635244631526 0.83364755368474 0.83364755368474 121.760 > 13 14 Sb 0.16635244631526 0.16635244631526 0.16635244631526 121.760 > 14 15 Sb 0.83364755368474 0.16635244631526 0.83364755368474 121.760 > 15 16 Sb 0.33364755368474 0.33364755368474 0.66635244631526 121.760 > 16 17 Sb 0.66635244631526 0.33364755368474 0.33364755368474 121.760 > 13 18 Sb 0.66635244631526 0.66635244631526 0.66635244631526 121.760 > 14 19 Sb 0.33364755368474 0.66635244631526 0.33364755368474 121.760 > 15 20 Sb 0.83364755368474 0.83364755368474 0.16635244631526 121.760 > 16 21 Te 0.66263555417055 0.33736444582945 0.66263555417055 127.600 > 21 22 Te 0.25000000000000 0.00000000000000 0.50000000000000 127.600 > 22 23 Te 0.33736444582945 0.33736444582945 0.33736444582945 127.600 > 23 24 Te 0.00000000000000 0.50000000000000 0.75000000000000 127.600 > 24 25 Te 0.25000000000000 0.50000000000000 0.00000000000000 127.600 > 25 26 Te 0.50000000000000 0.00000000000000 0.75000000000000 127.600 > 26 27 Te 0.33736444582945 0.66263555417055 0.66263555417055 127.600 > 27 28 Te 0.16263555417055 0.16263555417055 0.83736444582945 127.600 > 28 29 Te 0.50000000000000 0.25000000000000 0.00000000000000 127.600 > 29 30 Te 0.00000000000000 0.25000000000000 0.50000000000000 127.600 > 30 31 Te 0.16263555417055 0.83736444582945 0.16263555417055 127.600 > 21 32 Te 0.75000000000000 0.50000000000000 0.00000000000000 127.600 > 22 33 Te 0.83736444582945 0.83736444582945 0.83736444582945 127.600 > 23 34 Te 0.50000000000000 0.00000000000000 0.25000000000000 127.600 > 24 35 Te 0.75000000000000 0.00000000000000 0.50000000000000 127.600 > 25 36 Te 0.00000000000000 0.50000000000000 0.25000000000000 127.600 > 26 37 Te 0.83736444582945 0.16263555417055 0.16263555417055 127.600 > 27 38 Te 0.66263555417055 0.66263555417055 0.33736444582945 127.600 > 28 39 Te 0.00000000000000 0.75000000000000 0.50000000000000 127.600 > 29 40 Te 0.50000000000000 0.75000000000000 0.00000000000000 127.600 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 23.5196821 0.0000000 0.0000000 0.0000000 23.5196821 0.0000000 0.0000000 0.0000000 23.5196821 -------------------------- Born effective charges -------------------------- 1 Nb -3.9079064 -0.1310595 0.0000000 -0.1310595 -3.9079064 0.0000000 0.0000000 0.0000000 -3.6859541 2 Nb -3.9079064 0.0000000 0.1310595 0.0000000 -3.6859541 0.0000000 0.1310595 0.0000000 -3.9079064 3 Nb -3.9079064 0.0000000 -0.1310595 0.0000000 -3.6859541 0.0000000 -0.1310595 0.0000000 -3.9079064 4 Nb -3.6859541 0.0000000 0.0000000 0.0000000 -3.9079064 0.1310595 0.0000000 0.1310595 -3.9079064 5 Nb -3.6859541 0.0000000 0.0000000 0.0000000 -3.9079064 -0.1310595 0.0000000 -0.1310595 -3.9079064 6 Nb -3.9079064 0.1310595 0.0000000 0.1310595 -3.9079064 0.0000000 0.0000000 0.0000000 -3.6859541 7 Sb 2.5984137 -0.0921912 -0.0921912 -0.0921912 2.5984137 0.0921912 -0.0921912 0.0921912 2.5984137 8 Sb 2.5984137 0.0921912 0.0921912 0.0921912 2.5984137 0.0921912 0.0921912 0.0921912 2.5984137 9 Sb 2.5984137 -0.0921912 0.0921912 -0.0921912 2.5984137 -0.0921912 0.0921912 -0.0921912 2.5984137 10 Sb 2.5984137 0.0921912 -0.0921912 0.0921912 2.5984137 -0.0921912 -0.0921912 -0.0921912 2.5984137 11 Te 1.9038320 -0.2484605 0.2484605 -0.2484605 1.9038320 -0.2484605 0.2484605 -0.2484605 1.9038320 12 Te 0.4213010 0.0000000 0.0000000 0.0000000 1.0379872 0.0063777 0.0000000 -0.0063777 1.0379872 13 Te 1.9038320 0.2484605 0.2484605 0.2484605 1.9038320 0.2484605 0.2484605 0.2484605 1.9038320 14 Te 1.0379872 -0.0063777 0.0000000 0.0063777 1.0379872 0.0000000 0.0000000 0.0000000 0.4213010 15 Te 0.4213010 0.0000000 0.0000000 0.0000000 1.0379872 -0.0063777 0.0000000 0.0063777 1.0379872 16 Te 1.0379872 0.0063777 0.0000000 -0.0063777 1.0379872 0.0000000 0.0000000 0.0000000 0.4213010 17 Te 1.9038320 -0.2484605 -0.2484605 -0.2484605 1.9038320 0.2484605 -0.2484605 0.2484605 1.9038320 18 Te 1.9038320 0.2484605 -0.2484605 0.2484605 1.9038320 -0.2484605 -0.2484605 -0.2484605 1.9038320 19 Te 1.0379872 0.0000000 -0.0063777 0.0000000 0.4213010 0.0000000 0.0063777 0.0000000 1.0379872 20 Te 1.0379872 0.0000000 0.0063777 0.0000000 0.4213010 0.0000000 -0.0063777 0.0000000 1.0379872 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 22, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yzy) 0.00000000 (yzy) 0.00000000 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) 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 18:39:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:39:39]------------------------- 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: 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 -4.890812730000000 4.890812730000000 4.890812730000000 b 4.890812730000000 -4.890812730000000 4.890812730000000 c 4.890812730000000 4.890812730000000 -4.890812730000000 Atomic positions (fractional): 1 Nb 0.34279096417706 0.34279096417706 0.00000000000000 92.906 2 Nb 0.65720903582294 0.00000000000000 0.65720903582294 92.906 3 Nb 0.34279096417706 0.00000000000000 0.34279096417706 92.906 4 Nb 0.00000000000000 0.65720903582294 0.65720903582294 92.906 5 Nb 0.00000000000000 0.34279096417706 0.34279096417706 92.906 6 Nb 0.65720903582294 0.65720903582294 0.00000000000000 92.906 7 Sb 0.66729510736948 0.00000000000000 0.00000000000000 121.760 8 Sb 0.33270489263052 0.33270489263052 0.33270489263052 121.760 9 Sb 0.00000000000000 0.66729510736948 0.00000000000000 121.760 10 Sb 0.00000000000000 0.00000000000000 0.66729510736948 121.760 11 Te 0.00000000000000 0.32527110834111 0.00000000000000 127.600 12 Te 0.50000000000000 0.75000000000000 0.25000000000000 127.600 13 Te 0.67472889165889 0.67472889165889 0.67472889165889 127.600 14 Te 0.25000000000000 0.75000000000000 0.50000000000000 127.600 15 Te 0.50000000000000 0.25000000000000 0.75000000000000 127.600 16 Te 0.75000000000000 0.25000000000000 0.50000000000000 127.600 17 Te 0.32527110834111 0.00000000000000 0.00000000000000 127.600 18 Te 0.00000000000000 0.00000000000000 0.32527110834111 127.600 19 Te 0.25000000000000 0.50000000000000 0.75000000000000 127.600 20 Te 0.75000000000000 0.50000000000000 0.25000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.781625460000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.781625460000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.781625460000001 Atomic positions (fractional): 1 Nb 0.00000000000000 0.00000000000000 0.34279096417706 92.906 > 1 2 Nb 0.00000000000000 0.65720903582294 0.00000000000000 92.906 > 2 3 Nb 0.00000000000000 0.34279096417706 0.00000000000000 92.906 > 3 4 Nb 0.65720903582294 0.00000000000000 0.00000000000000 92.906 > 4 5 Nb 0.34279096417706 0.00000000000000 0.00000000000000 92.906 > 5 6 Nb 0.00000000000000 0.00000000000000 0.65720903582294 92.906 > 6 7 Nb 0.50000000000000 0.50000000000000 0.84279096417706 92.906 > 1 8 Nb 0.50000000000000 0.15720903582294 0.50000000000000 92.906 > 2 9 Nb 0.50000000000000 0.84279096417706 0.50000000000000 92.906 > 3 10 Nb 0.15720903582294 0.50000000000000 0.50000000000000 92.906 > 4 11 Nb 0.84279096417706 0.50000000000000 0.50000000000000 92.906 > 5 12 Nb 0.50000000000000 0.50000000000000 0.15720903582294 92.906 > 6 13 Sb 0.16635244631526 0.83364755368474 0.83364755368474 121.760 > 13 14 Sb 0.16635244631526 0.16635244631526 0.16635244631526 121.760 > 14 15 Sb 0.83364755368474 0.16635244631526 0.83364755368474 121.760 > 15 16 Sb 0.33364755368474 0.33364755368474 0.66635244631526 121.760 > 16 17 Sb 0.66635244631526 0.33364755368474 0.33364755368474 121.760 > 13 18 Sb 0.66635244631526 0.66635244631526 0.66635244631526 121.760 > 14 19 Sb 0.33364755368474 0.66635244631526 0.33364755368474 121.760 > 15 20 Sb 0.83364755368474 0.83364755368474 0.16635244631526 121.760 > 16 21 Te 0.66263555417055 0.33736444582945 0.66263555417055 127.600 > 21 22 Te 0.25000000000000 0.00000000000000 0.50000000000000 127.600 > 22 23 Te 0.33736444582945 0.33736444582945 0.33736444582945 127.600 > 23 24 Te 0.00000000000000 0.50000000000000 0.75000000000000 127.600 > 24 25 Te 0.25000000000000 0.50000000000000 0.00000000000000 127.600 > 25 26 Te 0.50000000000000 0.00000000000000 0.75000000000000 127.600 > 26 27 Te 0.33736444582945 0.66263555417055 0.66263555417055 127.600 > 27 28 Te 0.16263555417055 0.16263555417055 0.83736444582945 127.600 > 28 29 Te 0.50000000000000 0.25000000000000 0.00000000000000 127.600 > 29 30 Te 0.00000000000000 0.25000000000000 0.50000000000000 127.600 > 30 31 Te 0.16263555417055 0.83736444582945 0.16263555417055 127.600 > 21 32 Te 0.75000000000000 0.50000000000000 0.00000000000000 127.600 > 22 33 Te 0.83736444582945 0.83736444582945 0.83736444582945 127.600 > 23 34 Te 0.50000000000000 0.00000000000000 0.25000000000000 127.600 > 24 35 Te 0.75000000000000 0.00000000000000 0.50000000000000 127.600 > 25 36 Te 0.00000000000000 0.50000000000000 0.25000000000000 127.600 > 26 37 Te 0.83736444582945 0.16263555417055 0.16263555417055 127.600 > 27 38 Te 0.66263555417055 0.66263555417055 0.33736444582945 127.600 > 28 39 Te 0.00000000000000 0.75000000000000 0.50000000000000 127.600 > 29 40 Te 0.50000000000000 0.75000000000000 0.00000000000000 127.600 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 23.5196821 0.0000000 0.0000000 0.0000000 23.5196821 0.0000000 0.0000000 0.0000000 23.5196821 -------------------------- Born effective charges -------------------------- 1 Nb -3.9079064 -0.1310595 0.0000000 -0.1310595 -3.9079064 0.0000000 0.0000000 0.0000000 -3.6859541 2 Nb -3.9079064 0.0000000 0.1310595 0.0000000 -3.6859541 0.0000000 0.1310595 0.0000000 -3.9079064 3 Nb -3.9079064 0.0000000 -0.1310595 0.0000000 -3.6859541 0.0000000 -0.1310595 0.0000000 -3.9079064 4 Nb -3.6859541 0.0000000 0.0000000 0.0000000 -3.9079064 0.1310595 0.0000000 0.1310595 -3.9079064 5 Nb -3.6859541 0.0000000 0.0000000 0.0000000 -3.9079064 -0.1310595 0.0000000 -0.1310595 -3.9079064 6 Nb -3.9079064 0.1310595 0.0000000 0.1310595 -3.9079064 0.0000000 0.0000000 0.0000000 -3.6859541 7 Sb 2.5984137 -0.0921912 -0.0921912 -0.0921912 2.5984137 0.0921912 -0.0921912 0.0921912 2.5984137 8 Sb 2.5984137 0.0921912 0.0921912 0.0921912 2.5984137 0.0921912 0.0921912 0.0921912 2.5984137 9 Sb 2.5984137 -0.0921912 0.0921912 -0.0921912 2.5984137 -0.0921912 0.0921912 -0.0921912 2.5984137 10 Sb 2.5984137 0.0921912 -0.0921912 0.0921912 2.5984137 -0.0921912 -0.0921912 -0.0921912 2.5984137 11 Te 1.9038320 -0.2484605 0.2484605 -0.2484605 1.9038320 -0.2484605 0.2484605 -0.2484605 1.9038320 12 Te 0.4213010 0.0000000 0.0000000 0.0000000 1.0379872 0.0063777 0.0000000 -0.0063777 1.0379872 13 Te 1.9038320 0.2484605 0.2484605 0.2484605 1.9038320 0.2484605 0.2484605 0.2484605 1.9038320 14 Te 1.0379872 -0.0063777 0.0000000 0.0063777 1.0379872 0.0000000 0.0000000 0.0000000 0.4213010 15 Te 0.4213010 0.0000000 0.0000000 0.0000000 1.0379872 -0.0063777 0.0000000 0.0063777 1.0379872 16 Te 1.0379872 0.0063777 0.0000000 -0.0063777 1.0379872 0.0000000 0.0000000 0.0000000 0.4213010 17 Te 1.9038320 -0.2484605 -0.2484605 -0.2484605 1.9038320 0.2484605 -0.2484605 0.2484605 1.9038320 18 Te 1.9038320 0.2484605 -0.2484605 0.2484605 1.9038320 -0.2484605 -0.2484605 -0.2484605 1.9038320 19 Te 1.0379872 0.0000000 -0.0063777 0.0000000 0.4213010 0.0000000 0.0063777 0.0000000 1.0379872 20 Te 1.0379872 0.0000000 0.0063777 0.0000000 0.4213010 0.0000000 -0.0063777 0.0000000 1.0379872 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yzy) 0.00000000 (yzy) 0.00000000 (yyz) 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: 0.53, Number of G-points: 321, Lambda: 0.27 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 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 2.120 ( 0.000 0.000 0.000) 0.000 2.861 ( 0.000 -0.000 0.000) 0.000 2.861 ( 0.000 0.000 0.000) 0.000 2.861 ( -0.000 0.000 0.000) 0.000 3.271 ( -0.000 -0.000 0.000) 0.000 3.271 ( 0.000 0.000 0.000) 0.000 3.271 ( -0.000 0.000 0.000) 0.000 3.322 ( -0.000 -0.000 0.000) 0.000 3.322 ( 0.000 0.000 0.000) 0.000 3.322 ( 0.000 -0.000 0.000) 0.000 3.459 ( -0.000 -0.000 0.000) 0.000 3.459 ( 0.000 0.000 0.000) 0.000 3.459 ( 0.000 0.000 0.000) 0.000 3.587 ( 0.000 0.000 0.000) 0.000 3.587 ( -0.000 -0.000 0.000) 0.000 3.587 ( 0.000 -0.000 0.000) 0.000 3.643 ( 0.000 0.000 0.000) 0.000 3.643 ( 0.000 0.000 0.000) 0.000 3.921 ( 0.000 -0.000 0.000) 0.000 3.921 ( -0.000 -0.000 0.000) 0.000 4.015 ( -0.000 -0.000 0.000) 0.000 4.015 ( 0.000 0.000 0.000) 0.000 4.015 ( 0.000 -0.000 0.000) 0.000 4.116 ( 0.000 0.000 0.000) 0.000 4.394 ( -0.000 0.000 0.000) 0.000 4.394 ( -0.000 0.000 0.000) 0.000 4.394 ( -0.000 -0.000 0.000) 0.000 4.485 ( -0.000 -0.000 0.000) 0.000 4.485 ( 0.000 0.000 0.000) 0.000 4.485 ( -0.000 -0.000 0.000) 0.000 4.549 ( 0.000 -0.000 0.000) 0.000 4.549 ( 0.000 0.000 0.000) 0.000 4.549 ( 0.000 -0.000 0.000) 0.000 4.767 ( 0.000 0.000 0.000) 0.000 4.767 ( -0.000 0.000 0.000) 0.000 4.767 ( -0.000 -0.000 0.000) 0.000 5.315 ( 0.000 0.000 0.000) 0.000 5.315 ( 0.000 -0.000 0.000) 0.000 5.618 ( 0.000 0.000 0.000) 0.000 6.250 ( 0.000 -0.000 0.000) 0.000 6.250 ( -0.000 0.000 -0.000) 0.000 6.250 ( -0.000 -0.000 0.000) 0.000 6.693 ( 0.000 -0.000 0.000) 0.000 6.693 ( 0.000 0.000 0.000) 0.000 6.693 ( -0.000 -0.000 0.000) 0.000 6.941 ( 0.000 0.000 0.000) 0.000 6.941 ( -0.000 0.000 0.000) 0.000 6.941 ( 0.000 -0.000 0.000) 0.000 6.945 ( 0.000 -0.000 0.000) 0.000 6.945 ( 0.000 0.000 0.000) 0.000 6.945 ( 0.000 -0.000 0.000) 0.000 7.141 ( 0.000 0.000 0.000) 0.000 7.141 ( 0.000 0.000 0.000) 0.000 7.141 ( -0.000 -0.000 0.000) 0.000 7.582 ( -0.000 0.000 0.000) 0.000 7.582 ( -0.000 0.000 0.000) 0.000 7.679 ( -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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( -0.000 20.879 20.879) 29.527 0.643 ( -0.000 21.676 21.676) 30.654 0.996 ( -0.000 33.508 33.508) 47.388 2.164 ( -0.000 2.796 2.796) 3.955 2.842 ( 0.000 -3.006 -3.006) 4.251 2.863 ( -0.000 0.107 0.107) 0.152 2.864 ( -0.000 0.162 0.162) 0.229 3.182 ( 0.000 -4.881 -4.881) 6.903 3.192 ( 0.000 -4.195 -4.195) 5.933 3.212 ( 0.000 -2.957 -2.957) 4.181 3.229 ( 0.000 -3.435 -3.435) 4.857 3.250 ( 0.000 -5.774 -5.774) 8.166 3.291 ( 0.000 -2.858 -2.858) 4.042 3.385 ( 0.000 -3.545 -3.545) 5.014 3.450 ( 0.000 -0.622 -0.622) 0.879 3.493 ( -0.000 1.775 1.775) 2.511 3.540 ( 0.000 -2.485 -2.485) 3.514 3.555 ( 0.000 -2.258 -2.258) 3.193 3.605 ( -0.000 1.168 1.168) 1.651 3.743 ( -0.000 4.715 4.715) 6.668 3.756 ( -0.000 5.648 5.648) 7.988 3.938 ( -0.000 0.890 0.890) 1.258 3.953 ( -0.000 2.008 2.008) 2.840 4.070 ( -0.000 1.148 1.148) 1.623 4.077 ( -0.000 2.913 2.913) 4.119 4.077 ( -0.000 2.542 2.542) 3.595 4.096 ( 0.000 -0.731 -0.731) 1.034 4.374 ( 0.000 -1.233 -1.233) 1.743 4.377 ( 0.000 -0.928 -0.928) 1.312 4.416 ( -0.000 1.367 1.367) 1.934 4.450 ( 0.000 -3.809 -3.809) 5.386 4.470 ( 0.000 -1.204 -1.204) 1.703 4.495 ( -0.000 0.489 0.489) 0.691 4.547 ( 0.000 -0.015 -0.015) 0.022 4.549 ( -0.000 0.467 0.467) 0.661 4.552 ( 0.000 -0.168 -0.168) 0.238 4.731 ( 0.000 -2.324 -2.324) 3.287 4.794 ( -0.000 1.697 1.697) 2.400 4.813 ( -0.000 2.414 2.414) 3.414 5.266 ( 0.000 -2.813 -2.813) 3.978 5.287 ( 0.000 -1.893 -1.893) 2.677 5.593 ( 0.000 -1.693 -1.693) 2.394 6.263 ( -0.000 0.853 0.853) 1.207 6.276 ( -0.000 1.755 1.755) 2.482 6.287 ( -0.000 0.781 0.781) 1.104 6.697 ( -0.000 0.164 0.164) 0.231 6.714 ( -0.000 1.329 1.329) 1.879 6.716 ( -0.000 1.489 1.489) 2.106 6.917 ( 0.000 -1.084 -1.084) 1.533 6.930 ( 0.000 -0.199 -0.199) 0.281 6.953 ( -0.000 0.597 0.597) 0.844 6.957 ( -0.000 0.390 0.390) 0.552 6.969 ( -0.000 1.028 1.028) 1.453 7.037 ( 0.000 -1.358 -1.358) 1.921 7.127 ( 0.000 -0.856 -0.856) 1.210 7.147 ( -0.000 0.281 0.281) 0.397 7.294 ( 0.000 -1.816 -1.816) 2.568 7.585 ( -0.000 0.189 0.189) 0.267 7.600 ( -0.000 1.113 1.113) 1.575 7.686 ( -0.000 0.413 0.413) 0.585 ======================= 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( -0.000 19.454 19.454) 27.512 1.256 ( -0.000 20.123 20.123) 28.458 1.938 ( -0.000 30.425 30.425) 43.028 2.259 ( -0.000 2.973 2.973) 4.205 2.617 ( 0.000 -11.453 -11.453) 16.196 2.860 ( 0.000 -0.693 -0.693) 0.980 2.865 ( 0.000 -0.203 -0.203) 0.287 2.997 ( 0.000 -9.092 -9.092) 12.858 3.010 ( 0.000 -5.781 -5.781) 8.175 3.100 ( 0.000 -2.306 -2.306) 3.261 3.138 ( 0.000 -2.201 -2.201) 3.113 3.201 ( 0.000 -3.034 -3.034) 4.290 3.257 ( -0.000 4.371 4.371) 6.182 3.299 ( 0.000 -2.415 -2.415) 3.415 3.427 ( 0.000 -0.838 -0.838) 1.185 3.452 ( 0.000 -3.480 -3.480) 4.922 3.465 ( 0.000 -3.474 -3.474) 4.913 3.545 ( -0.000 1.682 1.682) 2.379 3.646 ( -0.000 1.491 1.491) 2.108 3.853 ( 0.000 -2.124 -2.124) 3.004 3.856 ( -0.000 2.646 2.646) 3.742 3.969 ( -0.000 1.091 1.091) 1.542 4.022 ( -0.000 2.434 2.434) 3.442 4.038 ( 0.000 -2.082 -2.082) 2.945 4.090 ( -0.000 0.972 0.972) 1.375 4.153 ( -0.000 1.729 1.729) 2.445 4.183 ( -0.000 2.892 2.892) 4.090 4.274 ( 0.000 -5.497 -5.497) 7.774 4.333 ( 0.000 -1.364 -1.364) 1.929 4.358 ( 0.000 -0.500 -0.500) 0.707 4.433 ( 0.000 -1.075 -1.075) 1.521 4.463 ( -0.000 1.676 1.676) 2.370 4.500 ( 0.000 -0.210 -0.210) 0.298 4.552 ( 0.000 -0.431 -0.431) 0.610 4.559 ( -0.000 0.763 0.763) 1.079 4.588 ( -0.000 2.001 2.001) 2.829 4.649 ( 0.000 -2.717 -2.717) 3.843 4.848 ( -0.000 1.726 1.726) 2.441 4.882 ( -0.000 2.039 2.039) 2.884 5.201 ( 0.000 -0.936 -0.936) 1.323 5.213 ( 0.000 -2.896 -2.896) 4.095 5.521 ( 0.000 -3.112 -3.112) 4.401 6.295 ( -0.000 1.174 1.174) 1.660 6.314 ( -0.000 1.026 1.026) 1.452 6.347 ( -0.000 2.952 2.952) 4.174 6.692 ( 0.000 -0.733 -0.733) 1.036 6.762 ( -0.000 1.756 1.756) 2.483 6.770 ( -0.000 1.983 1.983) 2.804 6.887 ( 0.000 -0.734 -0.734) 1.038 6.926 ( 0.000 -0.394 -0.394) 0.557 6.953 ( 0.000 -0.398 -0.398) 0.564 6.984 ( -0.000 1.084 1.084) 1.533 6.991 ( 0.000 -0.986 -0.986) 1.394 7.006 ( -0.000 1.138 1.138) 1.609 7.098 ( 0.000 -0.990 -0.990) 1.400 7.150 ( 0.000 -0.203 -0.203) 0.287 7.230 ( 0.000 -2.324 -2.324) 3.286 7.590 ( -0.000 0.168 0.168) 0.237 7.635 ( -0.000 1.081 1.081) 1.529 7.701 ( -0.000 0.529 0.529) 0.749 ======================= 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( -0.000 17.402 17.402) 24.611 1.804 ( -0.000 16.933 16.933) 23.947 2.197 ( 0.000 -8.080 -8.080) 11.427 2.225 ( 0.000 -14.962 -14.962) 21.159 2.762 ( -0.000 15.110 15.110) 21.369 2.799 ( -0.000 7.579 7.579) 10.719 2.846 ( 0.000 -1.818 -1.818) 2.571 2.855 ( 0.000 -0.278 -0.278) 0.393 2.885 ( 0.000 -2.373 -2.373) 3.357 3.077 ( -0.000 0.417 0.417) 0.589 3.097 ( 0.000 -0.637 -0.637) 0.901 3.124 ( 0.000 -1.886 -1.886) 2.667 3.256 ( 0.000 -0.478 -0.478) 0.676 3.364 ( 0.000 -1.880 -1.880) 2.659 3.374 ( 0.000 -2.435 -2.435) 3.444 3.384 ( -0.000 2.966 2.966) 4.195 3.409 ( 0.000 -0.290 -0.290) 0.411 3.524 ( 0.000 -17.400 -17.400) 24.608 3.583 ( -0.000 0.755 0.755) 1.068 3.681 ( -0.000 0.717 0.717) 1.014 3.890 ( 0.000 -0.092 -0.092) 0.130 3.991 ( 0.000 -0.749 -0.749) 1.060 3.999 ( -0.000 0.720 0.720) 1.018 4.080 ( -0.000 1.155 1.155) 1.634 4.116 ( -0.000 0.426 0.426) 0.602 4.180 ( -0.000 0.308 0.308) 0.436 4.218 ( -0.000 0.067 0.067) 0.095 4.234 ( -0.000 0.632 0.632) 0.894 4.307 ( 0.000 -0.299 -0.299) 0.422 4.371 ( -0.000 1.200 1.200) 1.697 4.412 ( 0.000 -0.382 -0.382) 0.541 4.482 ( 0.000 -0.386 -0.386) 0.545 4.506 ( -0.000 0.552 0.552) 0.781 4.521 ( 0.000 -1.282 -1.282) 1.813 4.558 ( 0.000 -0.679 -0.679) 0.960 4.619 ( -0.000 0.488 0.488) 0.690 4.640 ( -0.000 1.148 1.148) 1.624 4.883 ( -0.000 0.572 0.572) 0.808 4.924 ( -0.000 0.726 0.726) 1.026 5.140 ( 0.000 -1.639 -1.639) 2.318 5.215 ( -0.000 1.230 1.230) 1.739 5.430 ( 0.000 -2.456 -2.456) 3.473 6.320 ( -0.000 0.466 0.466) 0.659 6.341 ( -0.000 0.616 0.616) 0.871 6.429 ( -0.000 2.071 2.071) 2.928 6.656 ( 0.000 -1.243 -1.243) 1.757 6.801 ( -0.000 0.706 0.706) 0.999 6.825 ( -0.000 1.672 1.672) 2.365 6.883 ( -0.000 0.405 0.405) 0.572 6.893 ( 0.000 -1.530 -1.530) 2.164 6.934 ( 0.000 -0.723 -0.723) 1.023 6.975 ( 0.000 -0.091 -0.091) 0.129 7.010 ( -0.000 0.598 0.598) 0.846 7.056 ( -0.000 1.941 1.941) 2.745 7.076 ( 0.000 -0.484 -0.484) 0.684 7.125 ( 0.000 -1.615 -1.615) 2.284 7.178 ( 0.000 -0.812 -0.812) 1.149 7.594 ( -0.000 0.054 0.054) 0.077 7.658 ( -0.000 0.418 0.418) 0.592 7.713 ( -0.000 0.239 0.239) 0.337 ======================= 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 10.927 10.927 24.007) 28.550 1.082 ( 11.056 11.056 24.197) 28.809 1.696 ( 18.839 18.839 35.989) 44.777 2.237 ( 2.475 2.475 4.039) 5.344 2.764 ( -4.968 -4.968 -6.130) 9.324 2.793 ( -3.999 -3.999 -4.695) 7.350 2.852 ( -1.645 -1.645 -0.074) 2.327 3.053 ( -5.454 -5.454 -9.063) 11.901 3.071 ( -5.187 -5.187 -6.806) 10.007 3.143 ( -2.443 -2.443 -1.827) 3.909 3.179 ( 2.222 2.222 -1.375) 3.431 3.183 ( 3.108 3.108 -3.357) 5.531 3.239 ( -0.595 -0.595 -3.560) 3.658 3.341 ( -0.339 -0.339 -4.076) 4.104 3.370 ( -1.907 -1.907 -4.621) 5.351 3.465 ( -5.459 -5.459 2.191) 8.025 3.516 ( 3.998 3.998 -3.373) 6.584 3.593 ( 0.338 0.338 1.342) 1.425 3.616 ( 0.651 0.651 1.292) 1.586 3.849 ( 1.400 1.400 5.371) 5.724 3.849 ( 1.820 1.820 4.152) 4.885 3.967 ( 0.676 0.676 1.548) 1.819 3.989 ( 0.385 0.385 2.840) 2.892 4.058 ( -0.881 -0.881 -2.412) 2.714 4.085 ( 0.881 0.881 0.028) 1.247 4.136 ( 2.958 2.958 0.485) 4.211 4.149 ( 3.256 3.256 1.565) 4.864 4.328 ( -3.676 -3.676 -6.155) 8.057 4.358 ( -2.870 -2.870 -0.434) 4.082 4.360 ( -1.420 -1.420 0.741) 2.140 4.429 ( 0.434 0.434 -3.523) 3.576 4.457 ( 0.415 0.415 0.881) 1.058 4.502 ( 0.526 0.526 0.052) 0.746 4.544 ( -0.850 -0.850 0.987) 1.555 4.548 ( -0.865 -0.865 1.441) 1.890 4.575 ( 0.664 0.664 1.598) 1.854 4.701 ( -2.402 -2.402 -1.119) 3.576 4.745 ( -2.807 -2.807 0.791) 4.048 4.923 ( 5.319 5.319 2.655) 7.977 5.196 ( 0.735 0.735 -5.447) 5.546 5.251 ( -2.269 -2.269 -1.104) 3.393 5.543 ( -1.476 -1.476 -3.594) 4.157 6.294 ( 1.492 1.492 1.192) 2.424 6.300 ( 1.477 1.477 0.974) 2.304 6.324 ( 0.763 0.763 2.979) 3.169 6.714 ( 0.708 0.708 -0.169) 1.016 6.720 ( 1.113 1.113 0.300) 1.602 6.764 ( -0.160 -0.160 3.983) 3.990 6.904 ( -0.348 -0.348 -1.020) 1.133 6.921 ( 0.108 0.108 0.079) 0.172 6.964 ( 0.274 0.274 -0.797) 0.886 6.969 ( -0.015 -0.015 1.234) 1.234 6.993 ( 0.090 0.090 2.589) 2.593 6.994 ( -0.887 -0.887 -2.522) 2.817 7.117 ( -0.889 -0.889 -0.774) 1.477 7.143 ( -0.879 -0.879 0.911) 1.541 7.251 ( 0.497 0.497 -4.270) 4.327 7.597 ( 0.048 0.048 0.345) 0.351 7.619 ( -0.051 -0.051 2.165) 2.166 7.696 ( -0.009 -0.009 0.787) 0.787 ======================= 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( 7.013 12.467 21.587) 25.896 1.609 ( 5.469 13.934 21.271) 26.011 2.287 ( 2.720 -0.597 0.684) 2.867 2.459 ( 3.183 -9.575 -5.983) 11.731 2.513 ( 9.116 14.782 25.391) 30.762 2.712 ( -11.472 1.477 -5.669) 12.882 2.808 ( -6.672 -4.326 -7.195) 10.723 2.829 ( -5.791 -4.215 -0.319) 7.170 2.904 ( -4.847 -5.511 -3.567) 8.160 3.110 ( 0.823 0.160 -0.989) 1.297 3.132 ( 0.732 -0.206 -4.704) 4.765 3.150 ( 6.205 -0.878 -3.678) 7.267 3.262 ( -1.813 2.490 -4.778) 5.685 3.307 ( 1.710 2.622 1.422) 3.438 3.342 ( 0.484 2.729 2.438) 3.692 3.430 ( -0.997 -3.379 1.370) 3.780 3.499 ( 3.868 -0.309 -3.413) 5.168 3.592 ( 3.180 -0.876 1.098) 3.476 3.665 ( -0.756 1.582 1.535) 2.330 3.801 ( 3.856 -12.668 -7.469) 15.203 3.905 ( 0.120 -0.604 1.947) 2.042 3.992 ( 0.369 0.381 0.846) 0.998 4.007 ( 0.298 -0.781 -1.558) 1.768 4.042 ( -1.510 1.502 1.781) 2.776 4.100 ( 0.047 2.210 -0.765) 2.339 4.156 ( 2.137 3.311 -3.625) 5.354 4.173 ( -3.098 1.346 -4.279) 5.452 4.204 ( -0.017 2.131 -1.954) 2.892 4.330 ( -0.691 -2.799 1.802) 3.400 4.359 ( -2.611 1.149 -5.077) 5.824 4.381 ( -1.856 -1.293 3.936) 4.540 4.478 ( -1.272 -1.586 1.558) 2.561 4.503 ( -0.500 0.281 -0.674) 0.885 4.551 ( -0.467 -2.218 1.965) 3.000 4.564 ( -1.556 -1.645 2.856) 3.645 4.615 ( -1.049 0.581 2.376) 2.662 4.639 ( 1.092 -2.160 -0.280) 2.437 4.749 ( -7.228 0.674 0.249) 7.263 5.022 ( 8.246 3.261 1.565) 9.005 5.160 ( 1.348 2.030 -2.769) 3.688 5.201 ( -0.508 -1.003 -0.774) 1.365 5.451 ( -1.179 -1.830 -5.128) 5.571 6.328 ( 2.177 0.939 0.826) 2.510 6.339 ( 1.588 1.568 0.857) 2.390 6.393 ( 0.451 2.623 2.528) 3.670 6.693 ( 1.660 -1.735 -0.897) 2.564 6.761 ( -0.801 3.432 -0.104) 3.526 6.816 ( -0.236 -0.728 3.459) 3.543 6.880 ( -0.495 -0.006 -1.812) 1.878 6.910 ( 0.417 -1.645 -1.173) 2.063 6.946 ( -0.423 0.846 -0.112) 0.952 6.967 ( -0.629 -1.049 0.071) 1.225 6.994 ( -0.088 1.338 0.469) 1.421 7.041 ( -0.136 0.218 3.449) 3.459 7.086 ( -0.112 -0.877 -1.175) 1.470 7.141 ( -0.808 -1.172 0.376) 1.473 7.193 ( -0.110 -1.002 -2.625) 2.812 7.597 ( 0.505 0.105 -0.253) 0.575 7.652 ( -0.489 -0.110 1.971) 2.034 7.705 ( -0.710 -0.208 0.683) 1.007 ======================= 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.047 ( 2.968 -1.879 1.879) 3.984 2.051 ( 4.834 -3.917 3.917) 7.352 2.057 ( 3.548 -2.527 2.527) 5.036 2.099 ( 4.252 -2.146 2.146) 5.224 2.666 ( -10.873 3.732 -3.732) 12.086 2.720 ( -10.563 3.203 -3.203) 11.493 2.816 ( -5.801 -2.213 2.213) 6.591 2.830 ( -5.071 -1.844 1.844) 5.702 3.045 ( 1.754 -0.305 0.305) 1.807 3.074 ( -0.422 0.058 -0.058) 0.430 3.106 ( 2.024 0.627 -0.627) 2.210 3.175 ( 7.323 1.381 -1.381) 7.579 3.233 ( -0.558 1.768 -1.768) 2.562 3.372 ( 5.562 0.918 -0.918) 5.712 3.379 ( 7.243 -1.161 1.161) 7.427 3.395 ( 4.993 0.216 -0.216) 5.002 3.424 ( 2.329 -0.180 0.180) 2.343 3.476 ( -0.126 -5.001 5.001) 7.073 3.597 ( 1.812 0.014 -0.014) 1.812 3.690 ( -0.425 -0.307 0.307) 0.607 3.905 ( 0.561 -0.635 0.635) 1.059 3.985 ( -0.163 0.424 -0.424) 0.621 4.011 ( 0.312 -0.541 0.541) 0.826 4.069 ( -2.021 0.292 -0.292) 2.063 4.109 ( 0.429 2.646 -2.646) 3.767 4.151 ( 1.764 4.410 -4.410) 6.482 4.172 ( -5.825 1.069 -1.069) 6.018 4.205 ( 0.330 3.411 -3.411) 4.835 4.318 ( -4.468 5.166 -5.166) 8.564 4.328 ( -0.049 -3.251 3.251) 4.598 4.427 ( -1.901 -6.018 6.018) 8.721 4.458 ( -2.064 0.546 -0.546) 2.204 4.497 ( -1.338 0.261 -0.261) 1.388 4.544 ( -0.106 -3.155 3.155) 4.463 4.569 ( -1.048 -3.368 3.368) 4.877 4.633 ( 0.981 0.618 -0.618) 1.314 4.644 ( -0.839 -0.791 0.791) 1.398 4.756 ( -7.594 0.494 -0.494) 7.626 5.054 ( 9.380 1.040 -1.040) 9.495 5.145 ( 1.431 -0.298 0.298) 1.491 5.217 ( 0.157 1.358 -1.358) 1.926 5.382 ( -1.154 2.471 -2.471) 3.681 6.341 ( 2.261 0.152 -0.152) 2.271 6.360 ( 2.035 0.254 -0.254) 2.067 6.440 ( 0.167 0.896 -0.896) 1.278 6.664 ( 1.640 -0.812 0.812) 2.002 6.808 ( -0.094 0.950 -0.950) 1.347 6.817 ( -0.856 1.746 -1.746) 2.614 6.856 ( -1.073 -0.394 0.394) 1.209 6.897 ( -0.514 -1.321 1.321) 1.938 6.947 ( 0.978 -0.636 0.636) 1.328 6.963 ( -1.699 -0.308 0.308) 1.754 7.013 ( 0.776 0.689 -0.689) 1.245 7.067 ( -0.281 0.515 -0.515) 0.781 7.089 ( 0.043 -1.368 1.368) 1.935 7.114 ( -0.054 -0.952 0.952) 1.348 7.166 ( -1.151 -0.156 0.156) 1.172 7.596 ( 0.511 0.414 -0.414) 0.777 7.666 ( -0.336 -1.129 1.129) 1.632 7.709 ( -1.150 -0.398 0.398) 1.280 ======================= 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.999 ( 8.383 8.383 19.479) 22.803 2.003 ( 8.014 8.014 17.834) 21.130 2.277 ( -1.841 -1.841 -4.734) 5.403 2.357 ( -5.399 -5.399 -7.341) 10.591 2.422 ( -5.855 -5.855 -8.161) 11.627 2.551 ( -6.967 -6.967 -8.724) 13.160 2.784 ( -4.823 -4.823 3.766) 7.792 2.806 ( -5.397 -5.397 1.647) 7.809 3.032 ( 5.487 5.487 11.415) 13.803 3.081 ( 1.199 1.199 -1.507) 2.269 3.119 ( 1.605 1.605 -1.021) 2.489 3.158 ( 0.594 0.594 -5.758) 5.819 3.226 ( 8.329 8.329 6.417) 13.413 3.402 ( 2.432 2.432 3.734) 5.076 3.415 ( 4.332 4.332 2.703) 6.697 3.455 ( 0.128 0.128 3.950) 3.954 3.484 ( 2.458 2.458 -4.864) 5.979 3.636 ( 0.222 0.222 0.090) 0.326 3.666 ( -0.626 -0.626 0.699) 1.128 3.747 ( -6.553 -6.553 -8.624) 12.659 3.776 ( -3.466 -3.466 -7.904) 9.300 3.988 ( 2.282 2.282 -1.096) 3.408 4.022 ( 0.385 0.385 1.041) 1.175 4.039 ( -0.511 -0.511 -0.178) 0.744 4.063 ( 1.462 1.462 -4.924) 5.340 4.088 ( -1.815 -1.815 1.404) 2.925 4.135 ( 3.545 3.545 -4.776) 6.924 4.186 ( 0.779 0.779 -0.543) 1.228 4.240 ( -0.623 -0.623 -4.723) 4.804 4.372 ( -0.657 -0.657 3.238) 3.369 4.412 ( -0.965 -0.965 1.810) 2.267 4.471 ( -4.528 -4.528 3.869) 7.482 4.482 ( -1.297 -1.297 0.344) 1.867 4.574 ( -4.342 -4.342 5.048) 7.949 4.595 ( -0.427 -0.427 2.454) 2.528 4.622 ( -1.789 -1.789 1.373) 2.879 4.656 ( 0.997 0.997 0.191) 1.423 4.687 ( -1.202 -1.202 -0.575) 1.794 5.138 ( 3.495 3.495 0.558) 4.974 5.164 ( 2.973 2.973 -1.332) 4.411 5.182 ( 0.990 0.990 -0.729) 1.578 5.351 ( -0.122 -0.122 -6.149) 6.151 6.360 ( 1.763 1.763 -0.663) 2.580 6.385 ( 2.187 2.187 0.817) 3.200 6.421 ( 1.057 1.057 -0.573) 1.601 6.708 ( 0.276 0.276 0.466) 0.608 6.754 ( 1.232 1.232 0.006) 1.742 6.810 ( -0.844 -0.844 -4.422) 4.580 6.864 ( -0.548 -0.548 3.437) 3.523 6.904 ( -1.280 -1.280 0.248) 1.827 6.945 ( -1.067 -1.067 1.239) 1.952 6.962 ( 0.759 0.759 -1.257) 1.653 7.015 ( 0.987 0.987 1.348) 1.941 7.059 ( -0.431 -0.431 -1.777) 1.878 7.093 ( -0.002 -0.002 3.621) 3.621 7.138 ( -1.212 -1.212 0.774) 1.881 7.150 ( -1.454 -1.454 -1.361) 2.466 7.596 ( 0.604 0.604 -0.767) 1.149 7.676 ( -0.687 -0.687 2.191) 2.397 7.699 ( -1.233 -1.233 0.457) 1.802 ======================= 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( 15.167 15.167 15.167) 26.270 1.474 ( 15.167 15.167 15.167) 26.270 2.287 ( 9.364 9.364 9.364) 16.218 2.372 ( 16.646 16.646 16.646) 28.832 2.629 ( -5.989 -5.989 -5.989) 10.373 2.629 ( -5.989 -5.989 -5.989) 10.373 2.738 ( -4.411 -4.411 -4.411) 7.640 2.857 ( -7.810 -7.810 -7.810) 13.527 2.857 ( -7.810 -7.810 -7.810) 13.527 3.122 ( 0.505 0.505 0.505) 0.875 3.168 ( -3.577 -3.577 -3.577) 6.195 3.272 ( -2.607 -2.607 -2.607) 4.516 3.296 ( 4.249 4.249 4.249) 7.359 3.296 ( 4.249 4.249 4.249) 7.359 3.345 ( -1.449 -1.449 -1.449) 2.510 3.345 ( -1.449 -1.449 -1.449) 2.510 3.609 ( 1.595 1.595 1.595) 2.763 3.616 ( 0.405 0.405 0.405) 0.702 3.616 ( 0.405 0.405 0.405) 0.702 3.892 ( 0.746 0.746 0.746) 1.292 3.892 ( 0.746 0.746 0.746) 1.292 4.000 ( 0.873 0.873 0.873) 1.512 4.000 ( 0.873 0.873 0.873) 1.512 4.030 ( -0.802 -0.802 -0.802) 1.390 4.102 ( -0.806 -0.806 -0.806) 1.397 4.185 ( -4.908 -4.908 -4.908) 8.502 4.223 ( 1.759 1.759 1.759) 3.047 4.223 ( 1.759 1.759 1.759) 3.047 4.301 ( -1.339 -1.339 -1.339) 2.320 4.301 ( -1.339 -1.339 -1.339) 2.320 4.440 ( -3.137 -3.137 -3.137) 5.433 4.440 ( -3.137 -3.137 -3.137) 5.433 4.450 ( 0.003 0.003 0.003) 0.005 4.530 ( 0.324 0.324 0.324) 0.561 4.530 ( 0.324 0.324 0.324) 0.561 4.589 ( 0.230 0.230 0.230) 0.398 4.673 ( -0.488 -0.488 -0.488) 0.846 4.673 ( -0.488 -0.488 -0.488) 0.846 5.068 ( 4.386 4.386 4.386) 7.597 5.201 ( -0.643 -0.643 -0.643) 1.113 5.201 ( -0.643 -0.643 -0.643) 1.113 5.480 ( -2.741 -2.741 -2.741) 4.747 6.346 ( 1.580 1.580 1.580) 2.736 6.359 ( 2.101 2.101 2.101) 3.639 6.359 ( 2.101 2.101 2.101) 3.639 6.739 ( 0.062 0.062 0.062) 0.107 6.739 ( 0.062 0.062 0.062) 0.107 6.772 ( 1.540 1.540 1.540) 2.667 6.910 ( -0.101 -0.101 -0.101) 0.175 6.910 ( -0.101 -0.101 -0.101) 0.175 6.932 ( -2.726 -2.726 -2.726) 4.722 6.988 ( 1.005 1.005 1.005) 1.741 6.991 ( 0.689 0.689 0.689) 1.194 6.991 ( 0.689 0.689 0.689) 1.194 7.111 ( -0.506 -0.506 -0.506) 0.877 7.111 ( -0.506 -0.506 -0.506) 0.877 7.221 ( -2.111 -2.111 -2.111) 3.657 7.616 ( 0.467 0.467 0.467) 0.809 7.616 ( 0.467 0.467 0.467) 0.809 7.694 ( -0.164 -0.164 -0.164) 0.283 ======================= 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.909 ( 10.046 14.651 14.651) 23.027 1.928 ( 8.334 14.748 14.748) 22.461 2.285 ( 4.559 -6.641 -6.641) 10.441 2.313 ( 5.453 -12.715 -12.715) 18.791 2.549 ( -11.884 -1.641 -1.641) 12.109 2.630 ( -8.930 -4.021 -4.021) 10.586 2.662 ( -9.734 -0.750 -0.750) 9.792 2.704 ( -10.675 -3.438 -3.438) 11.730 2.971 ( 10.035 14.804 14.804) 23.217 3.094 ( 0.020 -0.828 -0.828) 1.171 3.138 ( 1.637 0.364 0.364) 1.716 3.231 ( 4.217 -0.203 -0.203) 4.226 3.268 ( 3.730 2.270 2.270) 4.921 3.349 ( -5.076 0.098 0.098) 5.078 3.426 ( 5.819 4.506 4.506) 8.630 3.438 ( 3.720 3.559 3.559) 6.258 3.551 ( 5.442 -3.391 -3.391) 7.253 3.620 ( 1.185 -0.286 -0.286) 1.252 3.667 ( -2.267 1.000 1.000) 2.671 3.695 ( 9.836 -14.265 -14.265) 22.444 3.903 ( -1.703 -0.037 -0.037) 1.704 4.010 ( 0.733 0.393 0.393) 0.919 4.019 ( 3.150 0.074 0.074) 3.152 4.036 ( -1.372 0.803 0.803) 1.781 4.050 ( -11.460 0.071 0.071) 11.461 4.148 ( 1.849 0.059 0.059) 1.851 4.207 ( -2.011 -1.557 -1.557) 2.982 4.229 ( 1.332 0.154 0.154) 1.350 4.308 ( -2.743 -1.184 -1.184) 3.214 4.317 ( 1.064 1.511 1.511) 2.387 4.326 ( -3.884 -0.667 -0.667) 3.997 4.384 ( -6.685 -1.635 -1.635) 7.074 4.443 ( -3.183 -0.531 -0.531) 3.270 4.530 ( 0.134 0.037 0.037) 0.144 4.546 ( 0.129 0.100 0.100) 0.192 4.595 ( -2.352 0.242 0.242) 2.377 4.669 ( 1.993 0.498 0.498) 2.114 4.690 ( -1.465 0.436 0.436) 1.589 5.158 ( 5.166 1.282 1.282) 5.475 5.177 ( 1.805 -0.699 -0.699) 2.058 5.213 ( -0.400 1.429 1.429) 2.060 5.399 ( -1.485 -2.300 -2.300) 3.576 6.381 ( 2.902 0.666 0.666) 3.051 6.396 ( 3.306 0.874 0.874) 3.529 6.436 ( 0.405 1.948 1.948) 2.784 6.699 ( 2.477 -1.277 -1.277) 3.066 6.777 ( -2.951 1.755 1.755) 3.856 6.821 ( 1.241 1.375 1.375) 2.307 6.845 ( -2.673 -2.826 -2.826) 4.808 6.887 ( 0.219 -0.738 -0.738) 1.066 6.926 ( -2.423 0.301 0.301) 2.460 6.982 ( 3.246 -0.227 -0.227) 3.262 7.025 ( 0.945 1.063 1.063) 1.775 7.049 ( -0.662 2.280 2.280) 3.291 7.079 ( 0.310 -0.939 -0.939) 1.363 7.111 ( -1.285 -0.585 -0.585) 1.528 7.154 ( -1.970 -1.878 -1.878) 3.307 7.613 ( 1.239 -0.075 -0.075) 1.243 7.645 ( -0.677 0.686 0.686) 1.183 7.686 ( -1.395 -0.280 -0.280) 1.450 ======================= 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 30.053 -0.000 -0.000) 30.053 0.903 ( 30.053 -0.000 -0.000) 30.053 1.380 ( 45.861 -0.000 -0.000) 45.861 2.199 ( 4.552 -0.000 -0.000) 4.552 2.860 ( -0.959 0.000 0.000) 0.959 2.860 ( -0.959 0.000 0.000) 0.959 2.861 ( -0.024 0.000 0.000) 0.024 3.104 ( -7.036 0.000 0.000) 7.036 3.119 ( -10.715 0.000 0.000) 10.715 3.150 ( -6.996 0.000 0.000) 6.996 3.150 ( -6.996 0.000 0.000) 6.996 3.242 ( -4.060 0.000 0.000) 4.060 3.242 ( -4.060 0.000 0.000) 4.060 3.389 ( -3.993 0.000 0.000) 3.993 3.393 ( -4.793 0.000 0.000) 4.793 3.393 ( -4.793 0.000 0.000) 4.793 3.579 ( 0.400 -0.000 -0.000) 0.400 3.592 ( 1.750 -0.000 -0.000) 1.750 3.592 ( 1.750 -0.000 -0.000) 1.750 3.813 ( 6.812 -0.000 -0.000) 6.812 3.828 ( 8.200 -0.000 -0.000) 8.200 3.960 ( 2.214 -0.000 -0.000) 2.214 3.979 ( 3.123 -0.000 -0.000) 3.123 4.076 ( -2.330 0.000 0.000) 2.330 4.077 ( 0.737 -0.000 -0.000) 0.737 4.080 ( 0.564 -0.000 -0.000) 0.564 4.080 ( 0.564 -0.000 -0.000) 0.564 4.377 ( -1.057 0.000 0.000) 1.057 4.377 ( -1.057 0.000 0.000) 1.057 4.432 ( -3.083 0.000 0.000) 3.083 4.432 ( -3.083 0.000 0.000) 3.083 4.442 ( 3.171 -0.000 -0.000) 3.171 4.485 ( -0.162 0.000 0.000) 0.162 4.552 ( -1.181 0.000 0.000) 1.181 4.563 ( 2.100 -0.000 -0.000) 2.100 4.563 ( 2.100 -0.000 -0.000) 2.100 4.772 ( 0.338 -0.000 -0.000) 0.338 4.794 ( 1.537 -0.000 -0.000) 1.537 4.794 ( 1.537 -0.000 -0.000) 1.537 5.179 ( -8.408 0.000 0.000) 8.408 5.294 ( -1.707 0.000 0.000) 1.707 5.565 ( -3.851 0.000 0.000) 3.851 6.273 ( 1.406 -0.000 -0.000) 1.406 6.273 ( 1.406 -0.000 -0.000) 1.406 6.314 ( 2.386 -0.000 -0.000) 2.386 6.702 ( 0.455 -0.000 -0.000) 0.455 6.702 ( 0.455 -0.000 -0.000) 0.455 6.766 ( 4.384 -0.000 -0.000) 4.384 6.915 ( -0.593 0.000 0.000) 0.593 6.915 ( -0.593 0.000 0.000) 0.593 6.975 ( 1.199 -0.000 -0.000) 1.199 6.975 ( 1.199 -0.000 -0.000) 1.199 6.987 ( -4.698 0.000 0.000) 4.698 6.989 ( 3.030 -0.000 -0.000) 3.030 7.157 ( 0.891 -0.000 -0.000) 0.891 7.157 ( 0.891 -0.000 -0.000) 0.891 7.210 ( -6.053 0.000 0.000) 6.053 7.604 ( 0.389 -0.000 -0.000) 0.389 7.620 ( 2.397 -0.000 -0.000) 2.397 7.696 ( 1.181 -0.000 -0.000) 1.181 ======================= 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.219 ( 1.234 1.234 -1.234) 2.137 2.220 ( -1.316 -1.316 -8.171) 8.381 2.220 ( 5.009 5.009 4.479) 8.381 2.291 ( -2.656 -2.656 -9.531) 10.244 2.291 ( 5.468 5.468 6.719) 10.244 2.436 ( 0.729 0.729 -0.729) 1.263 2.600 ( -7.835 -7.835 6.907) 13.057 2.600 ( -7.216 -7.216 8.144) 13.057 3.088 ( 0.324 0.324 -0.324) 0.561 3.154 ( 0.668 0.668 -0.668) 1.156 3.162 ( -0.008 -0.008 -6.166) 6.166 3.162 ( 4.108 4.108 2.065) 6.166 3.312 ( -4.109 -4.109 4.109) 7.117 3.532 ( 1.378 1.378 -4.476) 4.882 3.532 ( 3.443 3.443 -0.345) 4.882 3.533 ( 2.606 2.606 -2.606) 4.514 3.555 ( 4.344 4.344 -4.344) 7.525 3.629 ( -1.679 -1.679 0.288) 2.392 3.629 ( -0.751 -0.751 2.143) 2.392 3.700 ( -1.454 -1.454 -10.650) 10.847 3.700 ( 6.615 6.615 5.489) 10.847 3.964 ( -6.988 -6.988 6.988) 12.104 4.026 ( -0.252 -0.252 -0.460) 0.582 4.026 ( 0.223 0.223 0.489) 0.582 4.103 ( 0.661 0.661 -6.730) 6.794 4.103 ( 4.707 4.707 1.362) 6.794 4.210 ( -0.924 -0.924 -2.768) 3.060 4.210 ( 1.537 1.537 2.154) 3.060 4.218 ( 0.350 0.350 -0.350) 0.606 4.331 ( -6.242 -6.242 6.242) 10.811 4.336 ( -2.130 -2.130 2.130) 3.690 4.379 ( -2.147 -2.147 -1.973) 3.621 4.379 ( 0.600 0.600 3.520) 3.621 4.526 ( 0.436 0.436 -0.436) 0.755 4.564 ( -1.878 -1.878 0.380) 2.683 4.564 ( -0.880 -0.880 2.377) 2.683 4.690 ( 0.568 0.568 -0.779) 1.119 4.690 ( 0.709 0.709 -0.497) 1.119 5.186 ( 1.213 1.213 -1.213) 2.100 5.214 ( -0.154 -0.154 -1.059) 1.081 5.214 ( 0.655 0.655 0.559) 1.081 5.364 ( 0.734 0.734 -0.734) 1.271 6.410 ( 1.220 1.220 -1.220) 2.113 6.444 ( 0.451 0.451 -1.867) 1.973 6.444 ( 1.395 1.395 0.022) 1.973 6.722 ( 0.682 0.682 -0.682) 1.182 6.772 ( -1.428 -1.428 -0.729) 2.147 6.772 ( 0.010 0.010 2.147) 2.147 6.866 ( -0.806 -0.806 -1.519) 1.899 6.866 ( 0.744 0.744 1.580) 1.899 6.907 ( -1.384 -1.384 1.384) 2.397 7.014 ( 2.216 2.216 -2.216) 3.837 7.052 ( 0.025 0.025 -2.163) 2.163 7.052 ( 1.450 1.450 0.687) 2.163 7.093 ( -2.214 -2.214 -0.869) 3.249 7.093 ( -0.158 -0.158 3.241) 3.249 7.099 ( -1.293 -1.293 1.293) 2.240 7.620 ( 1.020 1.020 -1.020) 1.767 7.660 ( -1.325 -1.325 -0.164) 1.882 7.660 ( -0.332 -0.332 1.822) 1.882 ======================= 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( 26.944 -6.652 -0.000) 27.752 1.396 ( 26.481 -8.637 -0.000) 27.854 2.132 ( 37.693 -13.078 -0.000) 39.897 2.283 ( 5.814 -1.884 -0.000) 6.112 2.677 ( -7.102 14.401 0.000) 16.057 2.822 ( -4.394 0.410 0.000) 4.413 2.863 ( -0.241 -0.308 0.000) 0.391 2.969 ( -7.232 2.865 0.000) 7.779 2.997 ( -7.927 6.051 0.000) 9.972 3.044 ( -7.099 -2.621 0.000) 7.567 3.093 ( -4.915 -5.004 0.000) 7.014 3.137 ( -2.802 3.377 0.000) 4.389 3.214 ( -2.179 -4.347 0.000) 4.862 3.298 ( -1.705 1.497 0.000) 2.269 3.333 ( -3.415 -0.762 0.000) 3.499 3.398 ( -4.746 -3.936 0.000) 6.165 3.562 ( 1.597 2.118 -0.000) 2.653 3.577 ( 2.035 5.373 0.000) 5.746 3.650 ( 2.275 -1.923 -0.000) 2.979 3.884 ( 1.735 1.983 -0.000) 2.635 3.932 ( 5.833 1.952 -0.000) 6.151 3.990 ( 1.928 0.366 -0.000) 1.962 4.021 ( -2.778 1.509 0.000) 3.162 4.032 ( 2.409 -1.214 -0.000) 2.698 4.073 ( -2.063 -1.765 0.000) 2.715 4.082 ( -3.761 -3.081 0.000) 4.862 4.119 ( -0.955 -3.459 -0.000) 3.588 4.260 ( -6.759 5.037 0.000) 8.430 4.325 ( -6.134 -1.828 0.000) 6.401 4.406 ( 1.336 2.898 -0.000) 3.191 4.417 ( 2.758 1.403 -0.000) 3.094 4.492 ( 1.285 -0.256 -0.000) 1.310 4.498 ( 2.040 -0.449 -0.000) 2.088 4.552 ( -0.024 -1.956 -0.000) 1.957 4.589 ( 2.893 2.253 -0.000) 3.667 4.612 ( 3.707 -0.626 -0.000) 3.759 4.714 ( 1.091 5.885 0.000) 5.985 4.831 ( 0.461 -1.699 -0.000) 1.760 4.865 ( 1.176 -3.396 -0.000) 3.594 5.086 ( -6.827 -4.822 0.000) 8.358 5.242 ( -2.408 2.282 0.000) 3.318 5.481 ( -6.401 1.042 0.000) 6.486 6.300 ( 1.383 -0.602 -0.000) 1.508 6.307 ( 1.211 -1.400 -0.000) 1.851 6.358 ( 2.388 -1.342 -0.000) 2.739 6.699 ( -0.315 0.924 0.000) 0.977 6.723 ( -0.115 -2.293 -0.000) 2.296 6.830 ( 4.404 0.752 -0.000) 4.468 6.895 ( -2.517 0.931 0.000) 2.684 6.913 ( -0.685 0.374 0.000) 0.780 6.931 ( -0.527 -1.366 0.000) 1.464 6.984 ( 0.668 0.862 -0.000) 1.091 6.993 ( 0.830 -0.067 -0.000) 0.832 7.040 ( 3.601 -0.069 -0.000) 3.601 7.109 ( -2.538 1.469 0.000) 2.932 7.163 ( 0.575 0.871 -0.000) 1.043 7.186 ( -1.667 -1.308 0.000) 2.119 7.598 ( -0.403 0.429 0.000) 0.589 7.657 ( 2.701 0.176 -0.000) 2.707 7.713 ( 1.322 0.250 -0.000) 1.345 ======================= 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.860 ( 22.741 -9.091 -0.000) 24.490 1.887 ( 20.823 -9.951 -0.000) 23.079 2.237 ( -4.065 9.116 0.000) 9.981 2.300 ( -9.088 18.769 0.000) 20.853 2.728 ( -4.678 -0.566 0.000) 4.712 2.820 ( -3.966 1.219 0.000) 4.149 2.857 ( -2.897 0.008 0.000) 2.897 2.876 ( 0.932 0.612 -0.000) 1.115 2.896 ( 26.386 -12.854 -0.000) 29.351 3.009 ( -5.535 -5.072 0.000) 7.507 3.076 ( -0.641 -1.736 -0.000) 1.851 3.083 ( -1.819 -0.035 0.000) 1.820 3.227 ( -5.598 -4.851 0.000) 7.408 3.285 ( 1.529 0.609 -0.000) 1.646 3.361 ( -2.759 0.291 0.000) 2.775 3.368 ( 1.427 -3.242 -0.000) 3.542 3.499 ( -1.776 9.565 0.000) 9.728 3.569 ( 0.148 -0.556 -0.000) 0.575 3.656 ( -4.694 17.734 0.000) 18.345 3.700 ( 1.978 0.504 -0.000) 2.041 3.917 ( -0.750 1.734 0.000) 1.889 4.001 ( 1.458 0.945 -0.000) 1.738 4.015 ( 1.815 0.323 -0.000) 1.843 4.059 ( -4.860 -3.693 0.000) 6.104 4.067 ( -5.127 -4.439 0.000) 6.782 4.076 ( 0.630 -1.142 -0.000) 1.304 4.143 ( -1.587 -2.962 0.000) 3.361 4.199 ( -1.092 -1.475 0.000) 1.835 4.277 ( -6.799 -4.903 0.000) 8.383 4.385 ( 2.440 3.389 -0.000) 4.176 4.449 ( 1.399 -0.920 -0.000) 1.675 4.498 ( -0.236 -0.371 0.000) 0.440 4.529 ( 4.764 3.574 -0.000) 5.956 4.576 ( 1.664 3.381 -0.000) 3.768 4.592 ( 0.098 -2.210 -0.000) 2.212 4.656 ( 2.969 5.310 -0.000) 6.084 4.668 ( 2.989 0.729 -0.000) 3.076 4.842 ( -2.076 -2.027 0.000) 2.901 4.910 ( -0.066 -1.578 -0.000) 1.579 5.124 ( -0.440 -4.603 -0.000) 4.624 5.185 ( -2.100 -0.465 0.000) 2.151 5.365 ( -7.689 -0.739 0.000) 7.725 6.321 ( 0.579 -0.217 -0.000) 0.618 6.337 ( 0.483 -0.759 -0.000) 0.899 6.412 ( 0.321 -2.380 -0.000) 2.401 6.671 ( -0.181 1.609 0.000) 1.619 6.763 ( -0.574 -3.895 -0.000) 3.937 6.820 ( -4.062 0.144 0.000) 4.064 6.869 ( 1.442 1.228 -0.000) 1.894 6.919 ( 2.336 1.048 -0.000) 2.560 6.962 ( 1.814 0.148 -0.000) 1.820 6.977 ( 0.284 0.231 -0.000) 0.366 6.997 ( -0.255 0.242 0.000) 0.351 7.069 ( -1.231 0.191 0.000) 1.246 7.093 ( 3.403 0.027 -0.000) 3.403 7.143 ( -0.076 2.229 0.000) 2.230 7.180 ( -0.002 0.295 0.000) 0.295 7.587 ( -0.692 -0.229 0.000) 0.729 7.685 ( 2.176 1.088 -0.000) 2.433 7.724 ( 0.939 0.560 -0.000) 1.093 ======================= 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( 24.001 -4.923 4.923) 24.991 1.804 ( 23.417 -5.125 5.125) 24.513 2.311 ( 1.010 0.525 -0.525) 1.253 2.543 ( -5.490 6.667 -6.667) 10.910 2.612 ( -6.414 6.733 -6.733) 11.480 2.772 ( -7.661 6.934 -6.934) 12.444 2.790 ( 32.032 -7.520 7.520) 33.751 2.870 ( -0.141 1.401 -1.401) 1.986 2.909 ( -3.715 1.683 -1.683) 4.412 2.989 ( -6.851 -5.093 5.093) 9.941 3.067 ( -2.882 -2.602 2.602) 4.674 3.115 ( -3.725 -1.424 1.424) 4.235 3.134 ( -3.685 -0.423 0.423) 3.733 3.317 ( 1.837 -2.005 2.005) 3.378 3.326 ( 0.987 -1.933 1.933) 2.907 3.380 ( -4.595 -4.521 4.521) 7.874 3.527 ( 1.718 4.283 -4.283) 6.296 3.636 ( 1.230 0.399 -0.399) 1.353 3.676 ( 2.880 0.048 -0.048) 2.881 3.879 ( -2.151 2.725 -2.725) 4.414 3.958 ( -0.991 5.850 -5.850) 8.332 3.969 ( -3.132 0.983 -0.983) 3.427 4.013 ( 0.226 -0.233 0.233) 0.400 4.013 ( -5.275 -1.225 1.225) 5.552 4.045 ( -4.264 -2.223 2.223) 5.298 4.055 ( 0.989 0.326 -0.326) 1.091 4.114 ( -1.319 0.009 -0.009) 1.319 4.159 ( -1.174 -0.121 0.121) 1.187 4.231 ( -6.221 -1.231 1.231) 6.460 4.414 ( 1.837 1.819 -1.819) 3.161 4.437 ( 1.229 0.925 -0.925) 1.795 4.487 ( -0.551 -0.267 0.267) 0.668 4.555 ( 4.013 0.207 -0.207) 4.024 4.570 ( 0.174 -2.215 2.215) 3.137 4.621 ( 3.045 2.660 -2.660) 4.840 4.663 ( 4.034 0.787 -0.787) 4.184 4.725 ( 2.413 3.153 -3.153) 5.070 4.755 ( -0.092 2.974 -2.974) 4.207 4.976 ( 1.140 -6.334 6.334) 9.030 5.040 ( -3.992 -5.271 5.271) 8.455 5.191 ( -2.963 0.879 -0.879) 3.213 5.361 ( -9.258 0.365 -0.365) 9.272 6.324 ( 0.565 -0.634 0.634) 1.060 6.334 ( 1.280 -1.181 1.181) 2.105 6.389 ( 0.556 -1.019 1.019) 1.544 6.701 ( -0.589 -0.224 0.224) 0.669 6.715 ( -0.749 -1.141 1.141) 1.779 6.819 ( -5.433 -0.034 0.034) 5.434 6.887 ( 3.904 0.884 -0.884) 4.099 6.924 ( 1.284 0.623 -0.623) 1.557 6.955 ( 2.249 -0.509 0.509) 2.362 6.981 ( -0.054 1.311 -1.311) 1.854 7.003 ( 1.163 0.196 -0.196) 1.195 7.069 ( -1.997 -0.030 0.030) 1.998 7.093 ( 3.590 -0.009 0.009) 3.590 7.168 ( 0.605 0.774 -0.774) 1.250 7.175 ( -0.397 0.371 -0.371) 0.658 7.586 ( -1.031 -0.088 0.088) 1.038 7.694 ( 2.657 0.509 -0.509) 2.753 7.727 ( 1.190 0.688 -0.688) 1.537 ======================= 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.152 ( 4.845 4.845 2.206) 7.198 2.176 ( 5.032 5.032 3.529) 7.944 2.202 ( 4.508 4.508 2.431) 6.823 2.252 ( 8.636 8.636 3.607) 12.735 2.544 ( -3.827 -3.827 -14.259) 15.252 2.632 ( -1.869 -1.869 -12.854) 13.123 2.862 ( 0.277 0.277 0.338) 0.517 2.867 ( 0.910 0.910 -1.672) 2.110 2.967 ( -5.912 -5.912 5.509) 10.012 3.045 ( -0.546 -0.546 1.873) 2.026 3.073 ( -1.612 -1.612 1.609) 2.791 3.102 ( -4.086 -4.086 -1.384) 5.941 3.302 ( 6.473 6.473 1.148) 9.226 3.364 ( -1.857 -1.857 4.101) 4.870 3.366 ( -0.813 -0.813 4.954) 5.085 3.380 ( -1.945 -1.945 1.961) 3.378 3.507 ( 5.823 5.823 6.092) 10.243 3.584 ( 3.016 3.016 1.440) 4.502 3.672 ( 4.977 4.977 0.259) 7.043 3.710 ( 1.128 1.128 -2.175) 2.698 3.897 ( -1.653 -1.653 -6.021) 6.459 3.950 ( -2.497 -2.497 -6.512) 7.408 3.978 ( -4.437 -4.437 -0.194) 6.277 4.016 ( -4.339 -4.339 2.604) 6.667 4.031 ( 0.764 0.764 0.232) 1.105 4.060 ( -0.455 -0.455 -1.542) 1.671 4.145 ( 0.475 0.475 -1.977) 2.088 4.147 ( -1.169 -1.169 2.471) 2.973 4.194 ( -3.065 -3.065 -0.382) 4.351 4.412 ( 1.975 1.975 -0.465) 2.831 4.440 ( -0.059 -0.059 -1.580) 1.582 4.486 ( -0.392 -0.392 -0.281) 0.622 4.594 ( -0.019 -0.019 1.635) 1.635 4.597 ( -0.711 -0.711 1.301) 1.645 4.606 ( 4.809 4.809 -2.005) 7.090 4.695 ( 2.457 2.457 -1.367) 3.733 4.700 ( 4.102 4.102 -1.488) 5.989 4.749 ( 0.567 0.567 -5.479) 5.538 5.013 ( -1.419 -1.419 10.398) 10.590 5.131 ( -1.890 -1.890 0.454) 2.710 5.134 ( -4.348 -4.348 0.647) 6.183 5.254 ( -5.523 -5.523 0.062) 7.811 6.333 ( -0.215 -0.215 0.648) 0.716 6.357 ( 0.123 0.123 2.092) 2.099 6.400 ( -1.592 -1.592 -0.213) 2.262 6.690 ( 0.546 0.546 2.140) 2.275 6.749 ( -2.432 -2.432 -0.435) 3.466 6.752 ( -2.404 -2.404 0.043) 3.400 6.907 ( 2.568 2.568 0.480) 3.663 6.941 ( 1.522 1.522 -1.340) 2.535 6.958 ( 0.327 0.327 -1.769) 1.829 6.979 ( 0.774 0.774 -1.137) 1.578 7.016 ( 0.861 0.861 1.523) 1.950 7.052 ( -0.459 -0.459 -0.744) 0.988 7.137 ( 1.593 1.593 0.099) 2.255 7.147 ( 1.134 1.134 -0.015) 1.603 7.172 ( 0.167 0.167 -1.387) 1.407 7.578 ( -0.742 -0.742 0.330) 1.101 7.713 ( 1.740 1.740 -0.344) 2.485 7.729 ( 0.923 0.923 -1.158) 1.746 ======================= 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( 25.559 -0.000 -0.000) 25.559 1.726 ( 25.559 -0.000 -0.000) 25.559 2.317 ( 3.673 -0.000 -0.000) 3.673 2.626 ( 32.863 -0.000 -0.000) 32.863 2.749 ( -6.090 0.000 0.000) 6.090 2.749 ( -6.090 0.000 0.000) 6.090 2.848 ( -2.038 0.000 0.000) 2.038 2.856 ( -0.345 0.000 0.000) 0.345 2.933 ( -6.822 0.000 0.000) 6.822 2.933 ( -6.822 0.000 0.000) 6.822 2.964 ( -2.358 0.000 0.000) 2.358 3.127 ( -4.704 0.000 0.000) 4.704 3.127 ( -4.704 0.000 0.000) 4.704 3.270 ( -3.570 0.000 0.000) 3.570 3.298 ( -0.582 0.000 0.000) 0.582 3.298 ( -0.582 0.000 0.000) 0.582 3.643 ( 3.872 -0.000 -0.000) 3.872 3.646 ( 1.632 -0.000 -0.000) 1.632 3.646 ( 1.632 -0.000 -0.000) 1.632 3.913 ( -0.435 0.000 0.000) 0.435 3.983 ( -5.417 0.000 0.000) 5.417 3.983 ( -5.417 0.000 0.000) 5.417 4.014 ( 0.372 -0.000 -0.000) 0.372 4.032 ( 0.912 -0.000 -0.000) 0.912 4.033 ( 4.379 -0.000 -0.000) 4.379 4.055 ( 1.438 -0.000 -0.000) 1.438 4.110 ( 2.654 -0.000 -0.000) 2.654 4.198 ( -8.170 0.000 0.000) 8.170 4.198 ( -8.170 0.000 0.000) 8.170 4.455 ( 1.050 -0.000 -0.000) 1.050 4.455 ( 1.050 -0.000 -0.000) 1.050 4.474 ( -0.644 0.000 0.000) 0.644 4.524 ( -0.329 0.000 0.000) 0.329 4.549 ( 2.900 -0.000 -0.000) 2.900 4.674 ( 4.860 -0.000 -0.000) 4.860 4.674 ( 4.860 -0.000 -0.000) 4.860 4.794 ( 1.088 -0.000 -0.000) 1.088 4.841 ( 1.541 -0.000 -0.000) 1.541 4.841 ( 1.541 -0.000 -0.000) 1.541 4.909 ( -8.206 0.000 0.000) 8.206 5.207 ( -4.158 0.000 0.000) 4.158 5.367 ( -10.143 0.000 0.000) 10.143 6.317 ( 1.387 -0.000 -0.000) 1.387 6.317 ( 1.387 -0.000 -0.000) 1.387 6.372 ( 0.756 -0.000 -0.000) 0.756 6.697 ( -0.973 0.000 0.000) 0.973 6.697 ( -0.973 0.000 0.000) 0.973 6.818 ( -6.073 0.000 0.000) 6.073 6.906 ( 4.584 -0.000 -0.000) 4.584 6.938 ( 2.234 -0.000 -0.000) 2.234 6.938 ( 2.234 -0.000 -0.000) 2.234 7.009 ( 1.024 -0.000 -0.000) 1.024 7.009 ( 1.024 -0.000 -0.000) 1.024 7.058 ( -3.176 0.000 0.000) 3.176 7.093 ( 3.572 -0.000 -0.000) 3.572 7.180 ( 0.511 -0.000 -0.000) 0.511 7.180 ( 0.511 -0.000 -0.000) 0.511 7.586 ( -1.398 0.000 0.000) 1.398 7.702 ( 2.872 -0.000 -0.000) 2.872 7.738 ( 1.461 -0.000 -0.000) 1.461 ======================= 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.093 ( 19.532 -3.357 -0.000) 19.819 2.094 ( 20.086 -3.485 -0.000) 20.386 2.323 ( 0.023 5.661 0.000) 5.661 2.476 ( -4.061 16.843 0.000) 17.326 2.655 ( -4.834 0.508 0.000) 4.860 2.791 ( -3.392 3.110 0.000) 4.602 2.797 ( -4.905 -5.310 0.000) 7.229 2.827 ( -4.827 -0.180 0.000) 4.831 2.876 ( -0.603 -0.759 0.000) 0.970 3.002 ( -1.209 -4.329 -0.000) 4.494 3.048 ( -3.134 0.128 0.000) 3.137 3.061 ( -4.022 -1.584 0.000) 4.323 3.259 ( 29.989 -5.578 -0.000) 30.504 3.273 ( -2.536 -3.999 0.000) 4.735 3.297 ( -1.649 -1.678 0.000) 2.353 3.319 ( -1.426 -3.706 0.000) 3.971 3.618 ( 2.705 4.387 -0.000) 5.154 3.628 ( 2.073 6.707 0.000) 7.020 3.732 ( 3.033 -1.019 -0.000) 3.200 3.841 ( -3.357 12.835 0.000) 13.267 3.907 ( -3.305 3.258 0.000) 4.641 3.929 ( -4.308 -2.325 0.000) 4.896 3.940 ( -4.405 -2.201 0.000) 4.925 4.029 ( 0.246 0.403 -0.000) 0.472 4.062 ( 0.414 -0.457 -0.000) 0.617 4.069 ( 0.169 0.090 -0.000) 0.192 4.103 ( -1.445 -1.381 0.000) 1.999 4.108 ( -6.705 -3.556 0.000) 7.590 4.177 ( 2.042 -0.599 -0.000) 2.128 4.443 ( 0.737 1.573 -0.000) 1.737 4.457 ( 0.321 0.573 -0.000) 0.657 4.480 ( -0.536 -0.883 0.000) 1.033 4.547 ( -0.041 -2.493 -0.000) 2.494 4.574 ( -0.666 -0.621 0.000) 0.911 4.701 ( 4.186 4.532 -0.000) 6.170 4.732 ( 3.572 1.121 -0.000) 3.744 4.769 ( 2.149 3.827 -0.000) 4.389 4.805 ( -0.619 0.104 0.000) 0.628 4.882 ( 0.068 -1.778 -0.000) 1.779 4.983 ( -0.457 -11.338 -0.000) 11.347 5.136 ( -5.932 0.303 0.000) 5.940 5.207 ( -10.578 -1.329 0.000) 10.661 6.333 ( 0.849 0.234 -0.000) 0.880 6.338 ( 0.744 -0.327 -0.000) 0.812 6.380 ( -0.894 -1.162 0.000) 1.466 6.679 ( -0.770 0.226 0.000) 0.802 6.700 ( -1.126 -2.571 0.000) 2.806 6.741 ( -4.754 -0.584 0.000) 4.790 6.942 ( 3.182 2.421 -0.000) 3.999 6.969 ( 2.444 0.804 -0.000) 2.573 6.983 ( 2.273 -0.439 -0.000) 2.315 7.001 ( 0.519 1.470 0.000) 1.559 7.014 ( 0.649 1.073 -0.000) 1.254 7.049 ( -0.374 -0.943 0.000) 1.014 7.141 ( 2.808 -0.016 -0.000) 2.808 7.173 ( 0.097 1.488 0.000) 1.491 7.184 ( 0.150 0.033 -0.000) 0.153 7.566 ( -1.388 -0.449 0.000) 1.459 7.735 ( 2.209 0.827 -0.000) 2.358 7.751 ( 1.107 0.783 -0.000) 1.356 ======================= 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.297 ( 1.409 1.409 -5.732) 6.069 2.297 ( 4.291 4.291 0.032) 6.069 2.298 ( 2.219 2.219 -2.219) 3.843 2.496 ( 1.851 1.851 -9.396) 9.754 2.496 ( 6.881 6.881 0.664) 9.754 2.672 ( 4.983 4.983 -4.983) 8.631 2.785 ( -6.128 -6.128 6.128) 10.613 2.859 ( -1.533 -1.533 -0.383) 2.202 2.859 ( -0.256 -0.256 2.172) 2.202 3.010 ( -2.047 -2.047 1.599) 3.307 3.010 ( -1.748 -1.748 2.196) 3.307 3.017 ( -1.850 -1.850 1.850) 3.204 3.283 ( -3.969 -3.969 2.354) 6.086 3.283 ( -2.892 -2.892 4.507) 6.086 3.287 ( -3.253 -3.253 3.253) 5.634 3.540 ( 7.385 7.385 -7.385) 12.792 3.685 ( 2.539 2.539 -4.392) 5.673 3.685 ( 3.775 3.775 -1.922) 5.673 3.786 ( 0.147 0.147 -8.014) 8.017 3.786 ( 5.392 5.392 2.476) 8.017 3.855 ( 2.894 2.894 -2.894) 5.013 3.890 ( -1.383 -1.383 1.334) 2.368 3.890 ( -1.351 -1.351 1.400) 2.368 3.913 ( -2.571 -2.571 2.571) 4.452 4.049 ( -0.354 -0.354 -0.631) 0.805 4.049 ( 0.303 0.303 0.682) 0.805 4.108 ( -2.135 -2.135 1.571) 3.404 4.108 ( -1.759 -1.759 2.323) 3.404 4.199 ( 1.562 1.562 -1.562) 2.706 4.449 ( 0.512 0.512 -0.987) 1.224 4.449 ( 0.828 0.828 -0.353) 1.224 4.476 ( -0.319 -0.319 0.319) 0.553 4.560 ( -1.726 -1.726 0.814) 2.573 4.560 ( -1.118 -1.118 2.030) 2.573 4.731 ( 3.053 3.053 -3.053) 5.287 4.768 ( 1.131 1.131 -2.682) 3.122 4.768 ( 2.165 2.165 -0.614) 3.122 4.796 ( 1.652 1.652 -1.652) 2.862 4.979 ( -5.522 -5.522 0.806) 7.851 4.979 ( -2.378 -2.378 7.094) 7.851 5.002 ( -4.286 -4.286 4.286) 7.424 5.135 ( -2.449 -2.449 2.449) 4.242 6.336 ( 0.399 0.399 -0.399) 0.691 6.361 ( -0.955 -0.955 -0.462) 1.427 6.361 ( -0.010 -0.010 1.427) 1.427 6.687 ( -1.020 -1.020 1.020) 1.766 6.690 ( -1.622 -1.622 0.610) 2.374 6.690 ( -0.948 -0.948 1.959) 2.374 6.980 ( 1.125 1.125 -2.154) 2.677 6.980 ( 1.811 1.811 -0.782) 2.677 6.987 ( 1.787 1.787 -1.787) 3.095 7.003 ( 0.665 0.665 -0.665) 1.153 7.039 ( -0.395 -0.395 -0.895) 1.055 7.039 ( 0.465 0.465 0.826) 1.055 7.173 ( 0.239 0.239 -1.100) 1.151 7.173 ( 0.813 0.813 0.048) 1.151 7.175 ( 0.391 0.391 -0.391) 0.677 7.554 ( -0.777 -0.777 0.777) 1.345 7.755 ( 0.746 0.746 -1.227) 1.619 7.755 ( 1.067 1.067 -0.586) 1.619 ======================= 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.308 ( 11.030 -0.000 -0.000) 11.030 2.308 ( 11.030 -0.000 -0.000) 11.030 2.376 ( 0.847 -0.000 -0.000) 0.847 2.610 ( -1.448 0.000 0.000) 1.448 2.610 ( -1.448 0.000 0.000) 1.448 2.630 ( -3.144 0.000 0.000) 3.144 2.817 ( 0.427 -0.000 -0.000) 0.427 2.817 ( 0.427 -0.000 -0.000) 0.427 2.844 ( -0.331 0.000 0.000) 0.331 2.942 ( 0.127 -0.000 -0.000) 0.127 2.990 ( -4.286 0.000 0.000) 4.286 2.990 ( -4.286 0.000 0.000) 4.286 3.199 ( -1.210 0.000 0.000) 1.210 3.234 ( -4.667 0.000 0.000) 4.667 3.234 ( -4.667 0.000 0.000) 4.667 3.657 ( 25.228 -0.000 -0.000) 25.228 3.725 ( 4.575 -0.000 -0.000) 4.575 3.725 ( 4.575 -0.000 -0.000) 4.575 3.759 ( 3.071 -0.000 -0.000) 3.071 3.866 ( -1.321 0.000 0.000) 1.321 3.868 ( -1.722 0.000 0.000) 1.722 3.868 ( -1.722 0.000 0.000) 1.722 3.960 ( -7.485 0.000 0.000) 7.485 3.960 ( -7.485 0.000 0.000) 7.485 4.020 ( 0.058 -0.000 -0.000) 0.058 4.045 ( -1.268 0.000 0.000) 1.268 4.059 ( 0.482 -0.000 -0.000) 0.482 4.075 ( -0.672 0.000 0.000) 0.672 4.219 ( 2.160 -0.000 -0.000) 2.160 4.462 ( 0.041 -0.000 -0.000) 0.041 4.464 ( -0.056 0.000 0.000) 0.056 4.464 ( -0.056 0.000 0.000) 0.056 4.526 ( -0.158 0.000 0.000) 0.158 4.540 ( -2.205 0.000 0.000) 2.205 4.785 ( 2.092 -0.000 -0.000) 2.092 4.785 ( 2.092 -0.000 -0.000) 2.092 4.799 ( -0.144 0.000 0.000) 0.144 4.825 ( 0.826 -0.000 -0.000) 0.826 4.877 ( 0.755 -0.000 -0.000) 0.755 4.877 ( 0.755 -0.000 -0.000) 0.755 4.986 ( -11.894 0.000 0.000) 11.894 5.097 ( -3.454 0.000 0.000) 3.454 6.346 ( 0.550 -0.000 -0.000) 0.550 6.346 ( 0.550 -0.000 -0.000) 0.550 6.358 ( -0.889 0.000 0.000) 0.889 6.666 ( -0.758 0.000 0.000) 0.758 6.666 ( -0.758 0.000 0.000) 0.758 6.680 ( -2.717 0.000 0.000) 2.717 7.004 ( 1.822 -0.000 -0.000) 1.822 7.007 ( 1.557 -0.000 -0.000) 1.557 7.007 ( 1.557 -0.000 -0.000) 1.557 7.033 ( 0.614 -0.000 -0.000) 0.614 7.033 ( 0.614 -0.000 -0.000) 0.614 7.034 ( 0.492 -0.000 -0.000) 0.492 7.172 ( 1.520 -0.000 -0.000) 1.520 7.184 ( -0.079 0.000 0.000) 0.079 7.184 ( -0.079 0.000 0.000) 0.079 7.541 ( -1.185 0.000 0.000) 1.185 7.767 ( 1.283 -0.000 -0.000) 1.283 7.771 ( 0.687 -0.000 -0.000) 0.687 =================== 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 3/20580 10.0 2420.477 2420.477 2420.477 0.000 -0.000 -0.000 3/20580 20.0 895.369 895.369 895.369 0.000 -0.000 -0.000 3/20580 30.0 317.166 317.166 317.166 0.000 -0.000 -0.000 3/20580 40.0 159.632 159.632 159.632 0.000 -0.000 -0.000 3/20580 50.0 99.515 99.515 99.515 0.000 -0.000 -0.000 3/20580 60.0 70.330 70.330 70.330 0.000 -0.000 -0.000 3/20580 70.0 53.831 53.831 53.831 0.000 -0.000 -0.000 3/20580 80.0 43.476 43.476 43.476 0.000 -0.000 -0.000 3/20580 90.0 36.462 36.462 36.462 0.000 -0.000 -0.000 3/20580 100.0 31.429 31.429 31.429 0.000 -0.000 -0.000 3/20580 110.0 27.653 27.653 27.653 0.000 -0.000 -0.000 3/20580 120.0 24.719 24.719 24.719 0.000 -0.000 -0.000 3/20580 130.0 22.372 22.372 22.372 0.000 -0.000 -0.000 3/20580 140.0 20.452 20.452 20.452 0.000 -0.000 -0.000 3/20580 150.0 18.851 18.851 18.851 0.000 -0.000 -0.000 3/20580 160.0 17.494 17.494 17.494 0.000 -0.000 -0.000 3/20580 170.0 16.328 16.328 16.328 0.000 -0.000 -0.000 3/20580 180.0 15.315 15.315 15.315 0.000 -0.000 -0.000 3/20580 190.0 14.426 14.426 14.426 0.000 -0.000 -0.000 3/20580 200.0 13.639 13.639 13.639 0.000 -0.000 -0.000 3/20580 210.0 12.937 12.937 12.937 0.000 -0.000 -0.000 3/20580 220.0 12.307 12.307 12.307 0.000 -0.000 -0.000 3/20580 230.0 11.737 11.737 11.737 0.000 -0.000 -0.000 3/20580 240.0 11.220 11.220 11.220 0.000 -0.000 -0.000 3/20580 250.0 10.748 10.748 10.748 0.000 -0.000 -0.000 3/20580 260.0 10.315 10.315 10.315 0.000 -0.000 -0.000 3/20580 270.0 9.917 9.917 9.917 0.000 -0.000 -0.000 3/20580 280.0 9.550 9.550 9.550 0.000 -0.000 -0.000 3/20580 290.0 9.209 9.209 9.209 0.000 -0.000 -0.000 3/20580 300.0 8.893 8.893 8.893 0.000 -0.000 -0.000 3/20580 310.0 8.598 8.598 8.598 0.000 -0.000 -0.000 3/20580 320.0 8.323 8.323 8.323 0.000 -0.000 -0.000 3/20580 330.0 8.065 8.065 8.065 0.000 -0.000 -0.000 3/20580 340.0 7.823 7.823 7.823 0.000 -0.000 -0.000 3/20580 350.0 7.595 7.595 7.595 0.000 -0.000 -0.000 3/20580 360.0 7.381 7.381 7.381 0.000 -0.000 -0.000 3/20580 370.0 7.178 7.178 7.178 0.000 -0.000 -0.000 3/20580 380.0 6.987 6.987 6.987 0.000 -0.000 -0.000 3/20580 390.0 6.805 6.805 6.805 0.000 -0.000 -0.000 3/20580 400.0 6.634 6.634 6.634 0.000 -0.000 -0.000 3/20580 410.0 6.470 6.470 6.470 0.000 -0.000 -0.000 3/20580 420.0 6.315 6.315 6.315 0.000 -0.000 -0.000 3/20580 430.0 6.167 6.167 6.167 0.000 -0.000 -0.000 3/20580 440.0 6.026 6.026 6.026 0.000 -0.000 -0.000 3/20580 450.0 5.891 5.891 5.891 0.000 -0.000 -0.000 3/20580 460.0 5.762 5.762 5.762 0.000 -0.000 -0.000 3/20580 470.0 5.639 5.639 5.639 0.000 -0.000 -0.000 3/20580 480.0 5.521 5.521 5.521 0.000 -0.000 -0.000 3/20580 490.0 5.408 5.408 5.408 0.000 -0.000 -0.000 3/20580 500.0 5.300 5.300 5.300 0.000 -0.000 -0.000 3/20580 510.0 5.196 5.196 5.196 0.000 -0.000 -0.000 3/20580 520.0 5.095 5.095 5.095 0.000 -0.000 -0.000 3/20580 530.0 4.999 4.999 4.999 0.000 -0.000 -0.000 3/20580 540.0 4.907 4.907 4.907 0.000 -0.000 -0.000 3/20580 550.0 4.817 4.817 4.817 0.000 -0.000 -0.000 3/20580 560.0 4.731 4.731 4.731 0.000 -0.000 -0.000 3/20580 570.0 4.648 4.648 4.648 0.000 -0.000 -0.000 3/20580 580.0 4.568 4.568 4.568 0.000 -0.000 -0.000 3/20580 590.0 4.491 4.491 4.491 0.000 -0.000 -0.000 3/20580 600.0 4.416 4.416 4.416 0.000 -0.000 -0.000 3/20580 610.0 4.344 4.344 4.344 0.000 -0.000 -0.000 3/20580 620.0 4.274 4.274 4.274 0.000 -0.000 -0.000 3/20580 630.0 4.206 4.206 4.206 0.000 -0.000 -0.000 3/20580 640.0 4.141 4.141 4.141 0.000 -0.000 -0.000 3/20580 650.0 4.077 4.077 4.077 0.000 -0.000 -0.000 3/20580 660.0 4.015 4.015 4.015 0.000 -0.000 -0.000 3/20580 670.0 3.956 3.956 3.956 0.000 -0.000 -0.000 3/20580 680.0 3.898 3.898 3.898 0.000 -0.000 -0.000 3/20580 690.0 3.841 3.841 3.841 0.000 -0.000 -0.000 3/20580 700.0 3.787 3.787 3.787 0.000 -0.000 -0.000 3/20580 710.0 3.733 3.733 3.733 0.000 -0.000 -0.000 3/20580 720.0 3.682 3.682 3.682 0.000 -0.000 -0.000 3/20580 730.0 3.631 3.631 3.631 0.000 -0.000 -0.000 3/20580 740.0 3.583 3.583 3.583 0.000 -0.000 -0.000 3/20580 750.0 3.535 3.535 3.535 0.000 -0.000 -0.000 3/20580 760.0 3.489 3.489 3.489 0.000 -0.000 -0.000 3/20580 770.0 3.444 3.444 3.444 0.000 -0.000 -0.000 3/20580 780.0 3.400 3.400 3.400 0.000 -0.000 -0.000 3/20580 790.0 3.357 3.357 3.357 0.000 -0.000 -0.000 3/20580 800.0 3.315 3.315 3.315 0.000 -0.000 -0.000 3/20580 810.0 3.274 3.274 3.274 0.000 -0.000 -0.000 3/20580 820.0 3.234 3.234 3.234 0.000 -0.000 -0.000 3/20580 830.0 3.196 3.196 3.196 0.000 -0.000 -0.000 3/20580 840.0 3.158 3.158 3.158 0.000 -0.000 -0.000 3/20580 850.0 3.121 3.121 3.121 0.000 -0.000 -0.000 3/20580 860.0 3.085 3.085 3.085 0.000 -0.000 -0.000 3/20580 870.0 3.049 3.049 3.049 0.000 -0.000 -0.000 3/20580 880.0 3.015 3.015 3.015 0.000 -0.000 -0.000 3/20580 890.0 2.981 2.981 2.981 0.000 -0.000 -0.000 3/20580 900.0 2.948 2.948 2.948 0.000 -0.000 -0.000 3/20580 910.0 2.916 2.916 2.916 0.000 -0.000 -0.000 3/20580 920.0 2.884 2.884 2.884 0.000 -0.000 -0.000 3/20580 930.0 2.853 2.853 2.853 0.000 -0.000 -0.000 3/20580 940.0 2.823 2.823 2.823 0.000 -0.000 -0.000 3/20580 950.0 2.794 2.794 2.794 0.000 -0.000 -0.000 3/20580 960.0 2.765 2.765 2.765 0.000 -0.000 -0.000 3/20580 970.0 2.736 2.736 2.736 0.000 -0.000 -0.000 3/20580 980.0 2.709 2.709 2.709 0.000 -0.000 -0.000 3/20580 990.0 2.681 2.681 2.681 0.000 -0.000 -0.000 3/20580 1000.0 2.655 2.655 2.655 0.000 -0.000 -0.000 3/20580 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:40:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|