----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 01:17:19]------------------------- 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 -4.575942595000000 4.575942595000000 4.575942595000000 b 4.575942595000000 -4.575942595000000 4.575942595000000 c 4.575942595000000 4.575942595000000 -4.575942595000000 Atomic positions (fractional): *1 O 0.00000000000000 0.28371335186874 0.58330147985010 15.999 2 O 0.29958812798135 0.71628664813125 0.71628664813125 15.999 3 O 0.41669852014990 0.70041187201865 0.41669852014990 15.999 4 O 0.41669852014990 0.41669852014990 0.70041187201865 15.999 5 O 0.58330147985010 0.00000000000000 0.28371335186874 15.999 6 O 0.71628664813125 0.29958812798135 0.71628664813125 15.999 7 O 0.71628664813125 0.71628664813125 0.29958812798135 15.999 8 O 0.58330147985010 0.28371335186874 0.00000000000000 15.999 9 O 0.00000000000000 0.58330147985010 0.28371335186874 15.999 10 O 0.28371335186874 0.58330147985010 0.00000000000000 15.999 11 O 0.70041187201865 0.41669852014990 0.41669852014990 15.999 12 O 0.28371335186874 0.00000000000000 0.58330147985010 15.999 *13 Al 0.50000000000000 0.25000000000000 0.75000000000000 26.982 14 Al 0.50000000000000 0.75000000000000 0.25000000000000 26.982 15 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 16 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 17 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 18 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 *19 Ca 0.61029548148975 0.61029548148975 0.61029548148975 40.078 20 Ca 0.38970451851025 0.00000000000000 0.00000000000000 40.078 21 Ca 0.00000000000000 0.00000000000000 0.38970451851025 40.078 22 Ca 0.00000000000000 0.38970451851025 0.00000000000000 40.078 *23 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.151885190000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.151885190000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.151885190000000 Atomic positions (fractional): *1 O 0.43350741585942 0.14979406399068 0.85020593600932 15.999 > 1 2 O 0.56649258414058 0.14979406399068 0.14979406399068 15.999 > 2 3 O 0.85020593600932 0.56649258414058 0.85020593600932 15.999 > 3 4 O 0.35020593600932 0.35020593600932 0.06649258414058 15.999 > 4 5 O 0.35020593600932 0.93350741585942 0.64979406399068 15.999 > 5 6 O 0.14979406399068 0.56649258414058 0.14979406399068 15.999 > 6 7 O 0.14979406399068 0.14979406399068 0.56649258414058 15.999 > 7 8 O 0.85020593600932 0.14979406399068 0.43350741585942 15.999 > 8 9 O 0.93350741585942 0.35020593600932 0.64979406399068 15.999 > 9 10 O 0.14979406399068 0.85020593600932 0.43350741585942 15.999 > 10 11 O 0.56649258414058 0.85020593600932 0.85020593600932 15.999 > 11 12 O 0.14979406399068 0.43350741585942 0.85020593600932 15.999 > 12 13 O 0.93350741585942 0.64979406399068 0.35020593600932 15.999 > 1 14 O 0.06649258414058 0.64979406399068 0.64979406399068 15.999 > 2 15 O 0.35020593600932 0.06649258414058 0.35020593600932 15.999 > 3 16 O 0.85020593600932 0.85020593600932 0.56649258414058 15.999 > 4 17 O 0.85020593600932 0.43350741585942 0.14979406399068 15.999 > 5 18 O 0.64979406399068 0.06649258414058 0.64979406399068 15.999 > 6 19 O 0.64979406399068 0.64979406399068 0.06649258414058 15.999 > 7 20 O 0.35020593600932 0.64979406399068 0.93350741585942 15.999 > 8 21 O 0.43350741585942 0.85020593600932 0.14979406399068 15.999 > 9 22 O 0.64979406399068 0.35020593600932 0.93350741585942 15.999 > 10 23 O 0.06649258414058 0.35020593600932 0.35020593600932 15.999 > 11 24 O 0.64979406399068 0.93350741585942 0.35020593600932 15.999 > 12 *25 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 13 26 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 14 27 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 15 28 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 16 29 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 17 30 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 18 31 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 13 32 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 14 33 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 15 34 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 16 35 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 17 36 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 18 *37 Ca 0.30514774074488 0.30514774074488 0.30514774074488 40.078 > 19 38 Ca 0.30514774074488 0.69485225925512 0.69485225925512 40.078 > 20 39 Ca 0.19485225925512 0.19485225925512 0.80514774074488 40.078 > 21 40 Ca 0.69485225925512 0.30514774074488 0.69485225925512 40.078 > 22 41 Ca 0.80514774074488 0.80514774074488 0.80514774074488 40.078 > 19 42 Ca 0.80514774074488 0.19485225925512 0.19485225925512 40.078 > 20 43 Ca 0.69485225925512 0.69485225925512 0.30514774074488 40.078 > 21 44 Ca 0.19485225925512 0.80514774074488 0.19485225925512 40.078 > 22 *45 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 23 46 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 23 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.151885190000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.151885190000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.151885190000000 Atomic positions (fractional): *1 O 0.43350741585942 0.14979406399068 0.85020593600932 15.999 > 1 2 O 0.56649258414058 0.14979406399068 0.14979406399068 15.999 > 2 3 O 0.85020593600932 0.56649258414058 0.85020593600932 15.999 > 3 4 O 0.35020593600932 0.35020593600932 0.06649258414058 15.999 > 4 5 O 0.35020593600932 0.93350741585942 0.64979406399068 15.999 > 5 6 O 0.14979406399068 0.56649258414058 0.14979406399068 15.999 > 6 7 O 0.14979406399068 0.14979406399068 0.56649258414058 15.999 > 7 8 O 0.85020593600932 0.14979406399068 0.43350741585942 15.999 > 8 9 O 0.93350741585942 0.35020593600932 0.64979406399068 15.999 > 9 10 O 0.14979406399068 0.85020593600932 0.43350741585942 15.999 > 10 11 O 0.56649258414058 0.85020593600932 0.85020593600932 15.999 > 11 12 O 0.14979406399068 0.43350741585942 0.85020593600932 15.999 > 12 13 O 0.93350741585942 0.64979406399068 0.35020593600932 15.999 > 1 14 O 0.06649258414058 0.64979406399068 0.64979406399068 15.999 > 2 15 O 0.35020593600932 0.06649258414058 0.35020593600932 15.999 > 3 16 O 0.85020593600932 0.85020593600932 0.56649258414058 15.999 > 4 17 O 0.85020593600932 0.43350741585942 0.14979406399068 15.999 > 5 18 O 0.64979406399068 0.06649258414058 0.64979406399068 15.999 > 6 19 O 0.64979406399068 0.64979406399068 0.06649258414058 15.999 > 7 20 O 0.35020593600932 0.64979406399068 0.93350741585942 15.999 > 8 21 O 0.43350741585942 0.85020593600932 0.14979406399068 15.999 > 9 22 O 0.64979406399068 0.35020593600932 0.93350741585942 15.999 > 10 23 O 0.06649258414058 0.35020593600932 0.35020593600932 15.999 > 11 24 O 0.64979406399068 0.93350741585942 0.35020593600932 15.999 > 12 *25 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 13 26 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 14 27 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 15 28 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 16 29 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 17 30 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 18 31 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 13 32 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 14 33 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 15 34 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 16 35 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 17 36 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 18 *37 Ca 0.30514774074488 0.30514774074488 0.30514774074488 40.078 > 19 38 Ca 0.30514774074488 0.69485225925512 0.69485225925512 40.078 > 20 39 Ca 0.19485225925512 0.19485225925512 0.80514774074488 40.078 > 21 40 Ca 0.69485225925512 0.30514774074488 0.69485225925512 40.078 > 22 41 Ca 0.80514774074488 0.80514774074488 0.80514774074488 40.078 > 19 42 Ca 0.80514774074488 0.19485225925512 0.19485225925512 40.078 > 20 43 Ca 0.69485225925512 0.69485225925512 0.30514774074488 40.078 > 21 44 Ca 0.19485225925512 0.80514774074488 0.19485225925512 40.078 > 22 *45 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 23 46 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 23 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0708757 0.0000000 0.0000000 0.0000000 3.0708757 0.0000000 0.0000000 0.0000000 3.0708757 -------------------------- Born effective charges -------------------------- 1 O -1.9754776 0.0498174 -0.0498174 0.0256155 -1.8001936 -0.4470560 -0.0256155 -0.4470560 -1.8001936 2 O -1.9754776 -0.0498174 -0.0498174 -0.0256155 -1.8001936 0.4470560 -0.0256155 0.4470560 -1.8001936 3 O -1.8001936 0.0256155 0.4470560 0.0498174 -1.9754776 0.0498174 0.4470560 0.0256155 -1.8001936 4 O -1.8001936 0.4470560 0.0256155 0.4470560 -1.8001936 0.0256155 0.0498174 0.0498174 -1.9754776 5 O -1.8001936 -0.0256155 -0.4470560 -0.0498174 -1.9754776 0.0498174 -0.4470560 0.0256155 -1.8001936 6 O -1.8001936 -0.0256155 0.4470560 -0.0498174 -1.9754776 -0.0498174 0.4470560 -0.0256155 -1.8001936 7 O -1.8001936 0.4470560 -0.0256155 0.4470560 -1.8001936 -0.0256155 -0.0498174 -0.0498174 -1.9754776 8 O -1.8001936 -0.4470560 -0.0256155 -0.4470560 -1.8001936 0.0256155 -0.0498174 0.0498174 -1.9754776 9 O -1.9754776 -0.0498174 0.0498174 -0.0256155 -1.8001936 -0.4470560 0.0256155 -0.4470560 -1.8001936 10 O -1.8001936 -0.4470560 0.0256155 -0.4470560 -1.8001936 -0.0256155 0.0498174 -0.0498174 -1.9754776 11 O -1.9754776 0.0498174 0.0498174 0.0256155 -1.8001936 0.4470560 0.0256155 0.4470560 -1.8001936 12 O -1.8001936 0.0256155 -0.4470560 0.0498174 -1.9754776 -0.0498174 -0.4470560 -0.0256155 -1.8001936 13 Al 2.3526928 0.0000000 -0.0000000 -0.0000000 2.5963439 0.0489674 -0.0000000 -0.0489674 2.5963439 14 Al 2.3526928 0.0000000 -0.0000000 -0.0000000 2.5963439 -0.0489674 -0.0000000 0.0489674 2.5963439 15 Al 2.5963439 0.0000000 0.0489674 -0.0000000 2.3526928 -0.0000000 -0.0489674 0.0000000 2.5963439 16 Al 2.5963439 0.0000000 -0.0489674 -0.0000000 2.3526928 -0.0000000 0.0489674 0.0000000 2.5963439 17 Al 2.5963439 0.0489674 -0.0000000 -0.0489674 2.5963439 -0.0000000 -0.0000000 0.0000000 2.3526928 18 Al 2.5963439 -0.0489674 -0.0000000 0.0489674 2.5963439 -0.0000000 -0.0000000 0.0000000 2.3526928 19 Ca 2.2228362 0.0014080 0.0014080 0.0014080 2.2228362 0.0014080 0.0014080 0.0014080 2.2228362 20 Ca 2.2228362 -0.0014080 -0.0014080 -0.0014080 2.2228362 0.0014080 -0.0014080 0.0014080 2.2228362 21 Ca 2.2228362 0.0014080 -0.0014080 0.0014080 2.2228362 -0.0014080 -0.0014080 -0.0014080 2.2228362 22 Ca 2.2228362 -0.0014080 0.0014080 -0.0014080 2.2228362 -0.0014080 0.0014080 -0.0014080 2.2228362 23 Te -1.6786472 0.0000000 -0.0000000 -0.0000000 -1.6786472 -0.0000000 -0.0000000 0.0000000 -1.6786472 ---------------------------------------------------------------------------- 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: 138/138 Permutation basis: 5613/5613 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 235 Number of blocks in projector: 235 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: 140 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 95 Use standard eigh solver. Tree of FC basis block matrices: - (235, 224), data: False |-- (95, 89), data: True |-- (140, 135), data: True ----- Solver_atoms: 1 -- 46 / 46 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.051 Solver_block: 160 / 160 - Time: 0.037 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.091 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 138/138 Permutation basis: 5613/5613 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 235 Number of blocks in projector: 235 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: 140 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 95 Use standard eigh solver. Tree of FC basis block matrices: - (235, 224), data: False |-- (95, 89), data: True |-- (140, 135), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 01:17:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:17:23]------------------------- 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 -4.575942595000000 4.575942595000000 4.575942595000000 b 4.575942595000000 -4.575942595000000 4.575942595000000 c 4.575942595000000 4.575942595000000 -4.575942595000000 Atomic positions (fractional): 1 O 0.00000000000000 0.28371335186874 0.58330147985010 15.999 2 O 0.29958812798135 0.71628664813125 0.71628664813125 15.999 3 O 0.41669852014990 0.70041187201865 0.41669852014990 15.999 4 O 0.41669852014990 0.41669852014990 0.70041187201865 15.999 5 O 0.58330147985010 0.00000000000000 0.28371335186874 15.999 6 O 0.71628664813125 0.29958812798135 0.71628664813125 15.999 7 O 0.71628664813125 0.71628664813125 0.29958812798135 15.999 8 O 0.58330147985010 0.28371335186874 0.00000000000000 15.999 9 O 0.00000000000000 0.58330147985010 0.28371335186874 15.999 10 O 0.28371335186874 0.58330147985010 0.00000000000000 15.999 11 O 0.70041187201865 0.41669852014990 0.41669852014990 15.999 12 O 0.28371335186874 0.00000000000000 0.58330147985010 15.999 13 Al 0.50000000000000 0.25000000000000 0.75000000000000 26.982 14 Al 0.50000000000000 0.75000000000000 0.25000000000000 26.982 15 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 16 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 17 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 18 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 19 Ca 0.61029548148975 0.61029548148975 0.61029548148975 40.078 20 Ca 0.38970451851025 0.00000000000000 0.00000000000000 40.078 21 Ca 0.00000000000000 0.00000000000000 0.38970451851025 40.078 22 Ca 0.00000000000000 0.38970451851025 0.00000000000000 40.078 23 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.151885190000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.151885190000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.151885190000000 Atomic positions (fractional): 1 O 0.43350741585942 0.14979406399068 0.85020593600932 15.999 > 1 2 O 0.56649258414058 0.14979406399068 0.14979406399068 15.999 > 2 3 O 0.85020593600932 0.56649258414058 0.85020593600932 15.999 > 3 4 O 0.35020593600932 0.35020593600932 0.06649258414058 15.999 > 4 5 O 0.35020593600932 0.93350741585942 0.64979406399068 15.999 > 5 6 O 0.14979406399068 0.56649258414058 0.14979406399068 15.999 > 6 7 O 0.14979406399068 0.14979406399068 0.56649258414058 15.999 > 7 8 O 0.85020593600932 0.14979406399068 0.43350741585942 15.999 > 8 9 O 0.93350741585942 0.35020593600932 0.64979406399068 15.999 > 9 10 O 0.14979406399068 0.85020593600932 0.43350741585942 15.999 > 10 11 O 0.56649258414058 0.85020593600932 0.85020593600932 15.999 > 11 12 O 0.14979406399068 0.43350741585942 0.85020593600932 15.999 > 12 13 O 0.93350741585942 0.64979406399068 0.35020593600932 15.999 > 1 14 O 0.06649258414058 0.64979406399068 0.64979406399068 15.999 > 2 15 O 0.35020593600932 0.06649258414058 0.35020593600932 15.999 > 3 16 O 0.85020593600932 0.85020593600932 0.56649258414058 15.999 > 4 17 O 0.85020593600932 0.43350741585942 0.14979406399068 15.999 > 5 18 O 0.64979406399068 0.06649258414058 0.64979406399068 15.999 > 6 19 O 0.64979406399068 0.64979406399068 0.06649258414058 15.999 > 7 20 O 0.35020593600932 0.64979406399068 0.93350741585942 15.999 > 8 21 O 0.43350741585942 0.85020593600932 0.14979406399068 15.999 > 9 22 O 0.64979406399068 0.35020593600932 0.93350741585942 15.999 > 10 23 O 0.06649258414058 0.35020593600932 0.35020593600932 15.999 > 11 24 O 0.64979406399068 0.93350741585942 0.35020593600932 15.999 > 12 25 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 25 26 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 26 27 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 27 28 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 28 29 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 29 30 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 30 31 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 25 32 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 26 33 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 27 34 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 28 35 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 29 36 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 30 37 Ca 0.30514774074488 0.30514774074488 0.30514774074488 40.078 > 37 38 Ca 0.30514774074488 0.69485225925512 0.69485225925512 40.078 > 38 39 Ca 0.19485225925512 0.19485225925512 0.80514774074488 40.078 > 39 40 Ca 0.69485225925512 0.30514774074488 0.69485225925512 40.078 > 40 41 Ca 0.80514774074488 0.80514774074488 0.80514774074488 40.078 > 37 42 Ca 0.80514774074488 0.19485225925512 0.19485225925512 40.078 > 38 43 Ca 0.69485225925512 0.69485225925512 0.30514774074488 40.078 > 39 44 Ca 0.19485225925512 0.80514774074488 0.19485225925512 40.078 > 40 45 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 45 46 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 45 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0708757 0.0000000 0.0000000 0.0000000 3.0708757 0.0000000 0.0000000 0.0000000 3.0708757 -------------------------- Born effective charges -------------------------- 1 O -1.9754776 0.0498174 -0.0498174 0.0256155 -1.8001936 -0.4470560 -0.0256155 -0.4470560 -1.8001936 2 O -1.9754776 -0.0498174 -0.0498174 -0.0256155 -1.8001936 0.4470560 -0.0256155 0.4470560 -1.8001936 3 O -1.8001936 0.0256155 0.4470560 0.0498174 -1.9754776 0.0498174 0.4470560 0.0256155 -1.8001936 4 O -1.8001936 0.4470560 0.0256155 0.4470560 -1.8001936 0.0256155 0.0498174 0.0498174 -1.9754776 5 O -1.8001936 -0.0256155 -0.4470560 -0.0498174 -1.9754776 0.0498174 -0.4470560 0.0256155 -1.8001936 6 O -1.8001936 -0.0256155 0.4470560 -0.0498174 -1.9754776 -0.0498174 0.4470560 -0.0256155 -1.8001936 7 O -1.8001936 0.4470560 -0.0256155 0.4470560 -1.8001936 -0.0256155 -0.0498174 -0.0498174 -1.9754776 8 O -1.8001936 -0.4470560 -0.0256155 -0.4470560 -1.8001936 0.0256155 -0.0498174 0.0498174 -1.9754776 9 O -1.9754776 -0.0498174 0.0498174 -0.0256155 -1.8001936 -0.4470560 0.0256155 -0.4470560 -1.8001936 10 O -1.8001936 -0.4470560 0.0256155 -0.4470560 -1.8001936 -0.0256155 0.0498174 -0.0498174 -1.9754776 11 O -1.9754776 0.0498174 0.0498174 0.0256155 -1.8001936 0.4470560 0.0256155 0.4470560 -1.8001936 12 O -1.8001936 0.0256155 -0.4470560 0.0498174 -1.9754776 -0.0498174 -0.4470560 -0.0256155 -1.8001936 13 Al 2.3526928 0.0000000 -0.0000000 -0.0000000 2.5963439 0.0489674 -0.0000000 -0.0489674 2.5963439 14 Al 2.3526928 0.0000000 -0.0000000 -0.0000000 2.5963439 -0.0489674 -0.0000000 0.0489674 2.5963439 15 Al 2.5963439 0.0000000 0.0489674 -0.0000000 2.3526928 -0.0000000 -0.0489674 0.0000000 2.5963439 16 Al 2.5963439 0.0000000 -0.0489674 -0.0000000 2.3526928 -0.0000000 0.0489674 0.0000000 2.5963439 17 Al 2.5963439 0.0489674 -0.0000000 -0.0489674 2.5963439 -0.0000000 -0.0000000 0.0000000 2.3526928 18 Al 2.5963439 -0.0489674 -0.0000000 0.0489674 2.5963439 -0.0000000 -0.0000000 0.0000000 2.3526928 19 Ca 2.2228362 0.0014080 0.0014080 0.0014080 2.2228362 0.0014080 0.0014080 0.0014080 2.2228362 20 Ca 2.2228362 -0.0014080 -0.0014080 -0.0014080 2.2228362 0.0014080 -0.0014080 0.0014080 2.2228362 21 Ca 2.2228362 0.0014080 -0.0014080 0.0014080 2.2228362 -0.0014080 -0.0014080 -0.0014080 2.2228362 22 Ca 2.2228362 -0.0014080 0.0014080 -0.0014080 2.2228362 -0.0014080 0.0014080 -0.0014080 2.2228362 23 Te -1.6786472 0.0000000 -0.0000000 -0.0000000 -1.6786472 -0.0000000 -0.0000000 0.0000000 -1.6786472 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 45, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000004 (yyz) 0.00000004 (yyz) 0.00000004 (yzy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) 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 01:17:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:17:26]------------------------- 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 -4.575942595000000 4.575942595000000 4.575942595000000 b 4.575942595000000 -4.575942595000000 4.575942595000000 c 4.575942595000000 4.575942595000000 -4.575942595000000 Atomic positions (fractional): 1 O 0.00000000000000 0.28371335186874 0.58330147985010 15.999 2 O 0.29958812798135 0.71628664813125 0.71628664813125 15.999 3 O 0.41669852014990 0.70041187201865 0.41669852014990 15.999 4 O 0.41669852014990 0.41669852014990 0.70041187201865 15.999 5 O 0.58330147985010 0.00000000000000 0.28371335186874 15.999 6 O 0.71628664813125 0.29958812798135 0.71628664813125 15.999 7 O 0.71628664813125 0.71628664813125 0.29958812798135 15.999 8 O 0.58330147985010 0.28371335186874 0.00000000000000 15.999 9 O 0.00000000000000 0.58330147985010 0.28371335186874 15.999 10 O 0.28371335186874 0.58330147985010 0.00000000000000 15.999 11 O 0.70041187201865 0.41669852014990 0.41669852014990 15.999 12 O 0.28371335186874 0.00000000000000 0.58330147985010 15.999 13 Al 0.50000000000000 0.25000000000000 0.75000000000000 26.982 14 Al 0.50000000000000 0.75000000000000 0.25000000000000 26.982 15 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 16 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 17 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 18 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 19 Ca 0.61029548148975 0.61029548148975 0.61029548148975 40.078 20 Ca 0.38970451851025 0.00000000000000 0.00000000000000 40.078 21 Ca 0.00000000000000 0.00000000000000 0.38970451851025 40.078 22 Ca 0.00000000000000 0.38970451851025 0.00000000000000 40.078 23 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.151885190000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.151885190000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.151885190000000 Atomic positions (fractional): 1 O 0.43350741585942 0.14979406399068 0.85020593600932 15.999 > 1 2 O 0.56649258414058 0.14979406399068 0.14979406399068 15.999 > 2 3 O 0.85020593600932 0.56649258414058 0.85020593600932 15.999 > 3 4 O 0.35020593600932 0.35020593600932 0.06649258414058 15.999 > 4 5 O 0.35020593600932 0.93350741585942 0.64979406399068 15.999 > 5 6 O 0.14979406399068 0.56649258414058 0.14979406399068 15.999 > 6 7 O 0.14979406399068 0.14979406399068 0.56649258414058 15.999 > 7 8 O 0.85020593600932 0.14979406399068 0.43350741585942 15.999 > 8 9 O 0.93350741585942 0.35020593600932 0.64979406399068 15.999 > 9 10 O 0.14979406399068 0.85020593600932 0.43350741585942 15.999 > 10 11 O 0.56649258414058 0.85020593600932 0.85020593600932 15.999 > 11 12 O 0.14979406399068 0.43350741585942 0.85020593600932 15.999 > 12 13 O 0.93350741585942 0.64979406399068 0.35020593600932 15.999 > 1 14 O 0.06649258414058 0.64979406399068 0.64979406399068 15.999 > 2 15 O 0.35020593600932 0.06649258414058 0.35020593600932 15.999 > 3 16 O 0.85020593600932 0.85020593600932 0.56649258414058 15.999 > 4 17 O 0.85020593600932 0.43350741585942 0.14979406399068 15.999 > 5 18 O 0.64979406399068 0.06649258414058 0.64979406399068 15.999 > 6 19 O 0.64979406399068 0.64979406399068 0.06649258414058 15.999 > 7 20 O 0.35020593600932 0.64979406399068 0.93350741585942 15.999 > 8 21 O 0.43350741585942 0.85020593600932 0.14979406399068 15.999 > 9 22 O 0.64979406399068 0.35020593600932 0.93350741585942 15.999 > 10 23 O 0.06649258414058 0.35020593600932 0.35020593600932 15.999 > 11 24 O 0.64979406399068 0.93350741585942 0.35020593600932 15.999 > 12 25 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 25 26 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 26 27 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 27 28 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 28 29 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 29 30 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 30 31 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 25 32 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 26 33 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 27 34 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 28 35 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 29 36 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 30 37 Ca 0.30514774074488 0.30514774074488 0.30514774074488 40.078 > 37 38 Ca 0.30514774074488 0.69485225925512 0.69485225925512 40.078 > 38 39 Ca 0.19485225925512 0.19485225925512 0.80514774074488 40.078 > 39 40 Ca 0.69485225925512 0.30514774074488 0.69485225925512 40.078 > 40 41 Ca 0.80514774074488 0.80514774074488 0.80514774074488 40.078 > 37 42 Ca 0.80514774074488 0.19485225925512 0.19485225925512 40.078 > 38 43 Ca 0.69485225925512 0.69485225925512 0.30514774074488 40.078 > 39 44 Ca 0.19485225925512 0.80514774074488 0.19485225925512 40.078 > 40 45 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 45 46 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 45 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.0708757 0.0000000 0.0000000 0.0000000 3.0708757 0.0000000 0.0000000 0.0000000 3.0708757 -------------------------- Born effective charges -------------------------- 1 O -1.9754776 0.0498174 -0.0498174 0.0256155 -1.8001936 -0.4470560 -0.0256155 -0.4470560 -1.8001936 2 O -1.9754776 -0.0498174 -0.0498174 -0.0256155 -1.8001936 0.4470560 -0.0256155 0.4470560 -1.8001936 3 O -1.8001936 0.0256155 0.4470560 0.0498174 -1.9754776 0.0498174 0.4470560 0.0256155 -1.8001936 4 O -1.8001936 0.4470560 0.0256155 0.4470560 -1.8001936 0.0256155 0.0498174 0.0498174 -1.9754776 5 O -1.8001936 -0.0256155 -0.4470560 -0.0498174 -1.9754776 0.0498174 -0.4470560 0.0256155 -1.8001936 6 O -1.8001936 -0.0256155 0.4470560 -0.0498174 -1.9754776 -0.0498174 0.4470560 -0.0256155 -1.8001936 7 O -1.8001936 0.4470560 -0.0256155 0.4470560 -1.8001936 -0.0256155 -0.0498174 -0.0498174 -1.9754776 8 O -1.8001936 -0.4470560 -0.0256155 -0.4470560 -1.8001936 0.0256155 -0.0498174 0.0498174 -1.9754776 9 O -1.9754776 -0.0498174 0.0498174 -0.0256155 -1.8001936 -0.4470560 0.0256155 -0.4470560 -1.8001936 10 O -1.8001936 -0.4470560 0.0256155 -0.4470560 -1.8001936 -0.0256155 0.0498174 -0.0498174 -1.9754776 11 O -1.9754776 0.0498174 0.0498174 0.0256155 -1.8001936 0.4470560 0.0256155 0.4470560 -1.8001936 12 O -1.8001936 0.0256155 -0.4470560 0.0498174 -1.9754776 -0.0498174 -0.4470560 -0.0256155 -1.8001936 13 Al 2.3526928 0.0000000 -0.0000000 -0.0000000 2.5963439 0.0489674 -0.0000000 -0.0489674 2.5963439 14 Al 2.3526928 0.0000000 -0.0000000 -0.0000000 2.5963439 -0.0489674 -0.0000000 0.0489674 2.5963439 15 Al 2.5963439 0.0000000 0.0489674 -0.0000000 2.3526928 -0.0000000 -0.0489674 0.0000000 2.5963439 16 Al 2.5963439 0.0000000 -0.0489674 -0.0000000 2.3526928 -0.0000000 0.0489674 0.0000000 2.5963439 17 Al 2.5963439 0.0489674 -0.0000000 -0.0489674 2.5963439 -0.0000000 -0.0000000 0.0000000 2.3526928 18 Al 2.5963439 -0.0489674 -0.0000000 0.0489674 2.5963439 -0.0000000 -0.0000000 0.0000000 2.3526928 19 Ca 2.2228362 0.0014080 0.0014080 0.0014080 2.2228362 0.0014080 0.0014080 0.0014080 2.2228362 20 Ca 2.2228362 -0.0014080 -0.0014080 -0.0014080 2.2228362 0.0014080 -0.0014080 0.0014080 2.2228362 21 Ca 2.2228362 0.0014080 -0.0014080 0.0014080 2.2228362 -0.0014080 -0.0014080 -0.0014080 2.2228362 22 Ca 2.2228362 -0.0014080 0.0014080 -0.0014080 2.2228362 -0.0014080 0.0014080 -0.0014080 2.2228362 23 Te -1.6786472 0.0000000 -0.0000000 -0.0000000 -1.6786472 -0.0000000 -0.0000000 0.0000000 -1.6786472 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000004 (yyz) 0.00000004 (yyz) 0.00000004 (yzy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] 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: 0.57, Number of G-points: 321, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/29) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.84e-04 Number of triplets: 29 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 1.541 ( 0.000 0.000 0.000) 0.000 1.541 ( -0.000 -0.000 0.000) 0.000 1.541 ( 0.000 0.000 0.000) 0.000 2.142 ( -0.000 0.000 0.000) 0.000 2.142 ( 0.000 0.000 0.000) 0.000 2.142 ( 0.000 0.000 0.000) 0.000 3.013 ( 0.000 0.000 0.000) 0.000 3.013 ( -0.000 -0.000 0.000) 0.000 3.013 ( -0.000 0.000 0.000) 0.000 4.363 ( -0.000 -0.000 0.000) 0.000 5.273 ( -0.000 -0.000 0.000) 0.000 5.416 ( -0.000 -0.000 0.000) 0.000 5.416 ( -0.000 -0.000 0.000) 0.000 5.416 ( 0.000 -0.000 0.000) 0.000 5.591 ( 0.000 0.000 0.000) 0.000 5.591 ( -0.000 -0.000 0.000) 0.000 5.591 ( -0.000 -0.000 0.000) 0.000 5.618 ( -0.000 -0.000 0.000) 0.000 5.618 ( -0.000 0.000 0.000) 0.000 6.847 ( -0.000 0.000 0.000) 0.000 6.847 ( 0.000 -0.000 0.000) 0.000 6.847 ( 0.000 0.000 0.000) 0.000 7.242 ( 0.000 0.000 0.000) 0.000 7.922 ( 0.000 0.000 0.000) 0.000 7.922 ( 0.000 0.000 0.000) 0.000 8.415 ( -0.000 0.000 0.000) 0.000 8.415 ( -0.000 -0.000 0.000) 0.000 8.415 ( 0.000 -0.000 0.000) 0.000 8.935 ( 0.000 0.000 0.000) 0.000 8.935 ( 0.000 0.000 0.000) 0.000 8.935 ( -0.000 -0.000 0.000) 0.000 11.798 ( 0.000 0.000 0.000) 0.000 11.798 ( -0.000 0.000 0.000) 0.000 11.798 ( 0.000 -0.000 0.000) 0.000 11.883 ( 0.000 0.000 0.000) 0.000 11.883 ( -0.000 -0.000 0.000) 0.000 11.883 ( 0.000 0.000 0.000) 0.000 12.671 ( 0.000 0.000 0.000) 0.000 12.671 ( 0.000 -0.000 0.000) 0.000 12.671 ( -0.000 -0.000 0.000) 0.000 13.686 ( 0.000 -0.000 0.000) 0.000 13.686 ( 0.000 -0.000 0.000) 0.000 14.471 ( 0.000 0.000 0.000) 0.000 15.811 ( 0.000 0.000 0.000) 0.000 15.811 ( 0.000 0.000 0.000) 0.000 15.811 ( -0.000 -0.000 0.000) 0.000 15.974 ( 0.000 0.000 0.000) 0.000 15.974 ( 0.000 0.000 0.000) 0.000 19.002 ( -0.000 -0.000 0.000) 0.000 19.002 ( 0.000 -0.000 0.000) 0.000 19.002 ( 0.000 -0.000 0.000) 0.000 20.333 ( -0.000 0.000 0.000) 0.000 20.333 ( 0.000 0.000 0.000) 0.000 20.333 ( -0.000 0.000 0.000) 0.000 23.831 ( 0.000 -0.000 0.000) 0.000 24.792 ( 0.000 -0.000 0.000) 0.000 24.792 ( 0.000 0.000 0.000) 0.000 24.792 ( 0.000 -0.000 0.000) 0.000 25.495 ( 0.000 0.000 0.000) 0.000 25.495 ( 0.000 0.000 0.000) 0.000 25.495 ( -0.000 -0.000 0.000) 0.000 25.959 ( -0.000 -0.000 0.000) 0.000 25.959 ( 0.000 0.000 0.000) 0.000 26.689 ( 0.000 -0.000 0.000) 0.000 26.689 ( 0.000 0.000 0.000) 0.000 26.689 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/29) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( 0.000 18.973 18.973) 26.832 0.632 ( 0.000 21.199 21.199) 29.980 1.236 ( 0.000 35.566 35.566) 50.299 1.489 ( 0.000 3.828 3.828) 5.414 1.594 ( 0.000 4.356 4.356) 6.160 1.710 ( 0.000 12.169 12.169) 17.210 2.238 ( 0.000 1.493 1.493) 2.112 2.311 ( 0.000 10.874 10.874) 15.378 2.433 ( 0.000 5.394 5.394) 7.629 3.012 ( 0.000 0.243 0.243) 0.344 3.107 ( 0.000 5.799 5.799) 8.200 3.258 ( 0.000 2.001 2.001) 2.829 4.515 ( 0.000 9.214 9.214) 13.030 4.981 ( 0.000 -12.817 -12.817) 18.125 5.282 ( 0.000 -8.705 -8.705) 12.311 5.348 ( 0.000 -7.002 -7.002) 9.902 5.430 ( 0.000 -2.303 -2.303) 3.257 5.558 ( 0.000 0.478 0.478) 0.676 5.596 ( 0.000 -0.068 -0.068) 0.096 5.614 ( 0.000 0.052 0.052) 0.073 5.730 ( 0.000 4.025 4.025) 5.692 6.048 ( 0.000 23.609 23.609) 33.388 6.675 ( 0.000 -11.202 -11.202) 15.843 6.770 ( 0.000 -5.850 -5.850) 8.273 7.046 ( 0.000 -10.040 -10.040) 14.198 7.353 ( 0.000 0.462 0.462) 0.653 7.945 ( 0.000 0.358 0.358) 0.506 8.041 ( 0.000 7.533 7.533) 10.654 8.403 ( 0.000 -0.669 -0.669) 0.946 8.409 ( 0.000 -0.432 -0.432) 0.611 8.449 ( 0.000 2.078 2.078) 2.938 8.975 ( 0.000 3.131 3.131) 4.428 8.988 ( 0.000 3.566 3.566) 5.043 9.031 ( 0.000 6.660 6.660) 9.419 11.432 ( 0.000 -18.314 -18.314) 25.900 11.490 ( 0.000 -15.147 -15.147) 21.422 11.826 ( 0.000 -4.265 -4.265) 6.031 11.944 ( 0.000 -2.235 -2.235) 3.161 12.027 ( 0.000 3.224 3.224) 4.559 12.533 ( 0.000 -7.996 -7.996) 11.308 12.708 ( 0.000 2.466 2.466) 3.487 12.729 ( 0.000 3.683 3.683) 5.209 13.051 ( 0.000 -6.221 -6.221) 8.798 13.714 ( 0.000 1.722 1.722) 2.435 13.768 ( 0.000 5.364 5.364) 7.586 14.534 ( 0.000 4.106 4.106) 5.807 15.476 ( 0.000 -11.664 -11.664) 16.495 15.650 ( 0.000 -6.354 -6.354) 8.985 15.908 ( 0.000 6.779 6.779) 9.588 16.230 ( 0.000 12.990 12.990) 18.371 16.438 ( 0.000 20.625 20.625) 29.169 18.927 ( 0.000 -4.974 -4.974) 7.034 18.937 ( 0.000 -4.530 -4.530) 6.406 19.271 ( 0.000 -4.614 -4.614) 6.525 20.236 ( 0.000 -6.926 -6.926) 9.795 20.371 ( 0.000 2.970 2.970) 4.201 20.825 ( 0.000 5.269 5.269) 7.452 23.877 ( 0.000 3.282 3.282) 4.642 24.763 ( 0.000 -2.057 -2.057) 2.910 24.785 ( 0.000 -0.476 -0.476) 0.673 25.493 ( 0.000 -0.181 -0.181) 0.256 25.499 ( 0.000 0.268 0.268) 0.380 25.502 ( 0.000 0.478 0.478) 0.676 25.914 ( 0.000 -2.935 -2.935) 4.151 25.990 ( 0.000 2.162 2.162) 3.058 26.675 ( 0.000 -0.999 -0.999) 1.413 26.681 ( 0.000 -1.590 -1.590) 2.248 26.702 ( 0.000 0.892 0.892) 1.262 26.763 ( 0.000 2.610 2.610) 3.691 ======================= Grid point 2 (3/29) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.84e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 0.000 -0.590 -0.590) 0.835 1.117 ( 0.000 14.045 14.045) 19.863 1.520 ( 0.000 7.387 7.387) 10.447 1.796 ( 0.000 10.057 10.057) 14.223 1.800 ( 0.000 -5.005 -5.005) 7.078 2.139 ( 0.000 17.047 17.047) 24.109 2.453 ( 0.000 13.121 13.121) 18.556 2.617 ( 0.000 8.774 8.774) 12.408 2.865 ( 0.000 29.037 29.037) 41.065 3.085 ( 0.000 7.270 7.270) 10.281 3.251 ( 0.000 7.590 7.590) 10.733 3.580 ( 0.000 18.452 18.452) 26.096 4.632 ( 0.000 -13.126 -13.126) 18.563 4.771 ( 0.000 8.200 8.200) 11.597 5.018 ( 0.000 -9.071 -9.071) 12.828 5.093 ( 0.000 -10.096 -10.096) 14.277 5.375 ( 0.000 -2.714 -2.714) 3.837 5.537 ( 0.000 -3.168 -3.168) 4.480 5.573 ( 0.000 -2.663 -2.663) 3.767 5.605 ( 0.000 -0.421 -0.421) 0.596 5.829 ( 0.000 3.372 3.372) 4.768 6.293 ( 0.000 -13.746 -13.746) 19.440 6.512 ( 0.000 -12.321 -12.321) 17.424 6.784 ( 0.000 27.907 27.907) 39.466 6.817 ( 0.000 -5.584 -5.584) 7.897 7.353 ( 0.000 -0.232 -0.232) 0.329 7.885 ( 0.000 -5.002 -5.002) 7.074 8.270 ( 0.000 8.318 8.318) 11.763 8.385 ( 0.000 -1.379 -1.379) 1.950 8.389 ( 0.000 -0.206 -0.206) 0.292 8.498 ( 0.000 1.033 1.033) 1.461 9.101 ( 0.000 4.041 4.041) 5.714 9.118 ( 0.000 7.257 7.257) 10.264 9.271 ( 0.000 10.388 10.388) 14.691 10.886 ( 0.000 -20.707 -20.707) 29.284 11.021 ( 0.000 -18.727 -18.727) 26.484 11.646 ( 0.000 -8.379 -8.379) 11.850 11.825 ( 0.000 -4.889 -4.889) 6.914 12.011 ( 0.000 -4.394 -4.394) 6.214 12.267 ( 0.000 -10.354 -10.354) 14.643 12.770 ( 0.000 1.609 1.609) 2.276 12.824 ( 0.000 1.694 1.694) 2.395 12.925 ( 0.000 -0.671 -0.671) 0.949 13.764 ( 0.000 1.835 1.835) 2.596 13.933 ( 0.000 6.038 6.038) 8.538 14.658 ( 0.000 4.348 4.348) 6.149 15.235 ( 0.000 -6.238 -6.238) 8.822 15.510 ( 0.000 -3.897 -3.897) 5.511 16.151 ( 0.000 10.265 10.265) 14.517 16.607 ( 0.000 13.874 13.874) 19.621 16.999 ( 0.000 19.798 19.798) 27.999 18.762 ( 0.000 -6.644 -6.644) 9.396 18.781 ( 0.000 -6.199 -6.199) 8.766 19.090 ( 0.000 -7.991 -7.991) 11.300 19.976 ( 0.000 -11.495 -11.495) 16.256 20.487 ( 0.000 4.991 4.991) 7.059 20.992 ( 0.000 6.302 6.302) 8.912 24.002 ( 0.000 5.656 5.656) 7.999 24.681 ( 0.000 -3.912 -3.912) 5.533 24.768 ( 0.000 -0.652 -0.652) 0.922 25.486 ( 0.000 -0.268 -0.268) 0.379 25.508 ( 0.000 0.350 0.350) 0.494 25.519 ( 0.000 0.667 0.667) 0.944 25.822 ( 0.000 -3.421 -3.421) 4.838 26.067 ( 0.000 3.235 3.235) 4.575 26.612 ( 0.000 -3.024 -3.024) 4.277 26.636 ( 0.000 -1.738 -1.738) 2.458 26.733 ( 0.000 1.278 1.278) 1.807 26.855 ( 0.000 3.541 3.541) 5.007 ======================= Grid point 3 (4/29) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( 0.000 -15.775 -15.775) 22.309 1.417 ( 0.000 8.169 8.169) 11.553 1.577 ( 0.000 -2.103 -2.103) 2.974 1.771 ( 0.000 3.634 3.634) 5.140 2.067 ( 0.000 8.017 8.017) 11.337 2.509 ( 0.000 7.990 7.990) 11.300 2.703 ( 0.000 6.399 6.399) 9.049 2.750 ( 0.000 3.569 3.569) 5.048 3.418 ( 0.000 9.659 9.659) 13.660 3.438 ( 0.000 15.346 15.346) 21.702 3.822 ( 0.000 29.650 29.650) 41.932 4.130 ( 0.000 19.959 19.959) 28.226 4.283 ( 0.000 -11.093 -11.093) 15.687 4.728 ( 0.000 -10.168 -10.168) 14.380 4.856 ( 0.000 -1.768 -1.768) 2.501 5.044 ( 0.000 5.649 5.649) 7.988 5.184 ( 0.000 -13.613 -13.613) 19.252 5.371 ( 0.000 -12.624 -12.624) 17.854 5.414 ( 0.000 -3.501 -3.501) 4.951 5.601 ( 0.000 -0.014 -0.014) 0.019 5.910 ( 0.000 2.274 2.274) 3.216 5.995 ( 0.000 -6.337 -6.337) 8.962 6.190 ( 0.000 -9.765 -9.765) 13.809 6.744 ( 0.000 -0.124 -0.124) 0.175 7.331 ( 0.000 -1.794 -1.794) 2.537 7.550 ( 0.000 26.719 26.719) 37.786 7.707 ( 0.000 -6.521 -6.521) 9.222 8.344 ( 0.000 -1.293 -1.293) 1.829 8.386 ( 0.000 0.214 0.214) 0.303 8.435 ( 0.000 -1.040 -1.040) 1.471 8.498 ( 0.000 1.843 1.843) 2.607 9.182 ( 0.000 1.647 1.647) 2.329 9.332 ( 0.000 7.180 7.180) 10.154 9.582 ( 0.000 12.318 12.318) 17.420 10.366 ( 0.000 -15.752 -15.752) 22.276 10.501 ( 0.000 -18.606 -18.606) 26.313 11.428 ( 0.000 -6.474 -6.474) 9.156 11.712 ( 0.000 -3.132 -3.132) 4.429 11.838 ( 0.000 -6.591 -6.591) 9.322 12.025 ( 0.000 -6.564 -6.564) 9.283 12.793 ( 0.000 0.221 0.221) 0.313 12.833 ( 0.000 0.300 0.300) 0.424 12.985 ( 0.000 2.612 2.612) 3.694 13.807 ( 0.000 1.185 1.185) 1.676 14.070 ( 0.000 3.653 3.653) 5.166 14.750 ( 0.000 2.229 2.229) 3.152 15.121 ( 0.000 -2.381 -2.381) 3.367 15.433 ( 0.000 -1.825 -1.825) 2.581 16.417 ( 0.000 8.160 8.160) 11.540 16.937 ( 0.000 9.215 9.215) 13.031 17.483 ( 0.000 14.745 14.745) 20.853 18.575 ( 0.000 -6.836 -6.836) 9.668 18.640 ( 0.000 -3.437 -3.437) 4.860 18.883 ( 0.000 -6.163 -6.163) 8.716 19.658 ( 0.000 -10.471 -10.471) 14.808 20.611 ( 0.000 3.555 3.555) 5.027 21.141 ( 0.000 4.147 4.147) 5.865 24.173 ( 0.000 6.494 6.494) 9.184 24.554 ( 0.000 -5.259 -5.259) 7.437 24.753 ( 0.000 -0.449 -0.449) 0.635 25.479 ( 0.000 -0.199 -0.199) 0.281 25.516 ( 0.000 0.228 0.228) 0.323 25.535 ( 0.000 0.479 0.479) 0.677 25.743 ( 0.000 -2.123 -2.123) 3.003 26.151 ( 0.000 2.626 2.626) 3.713 26.535 ( 0.000 -2.302 -2.302) 3.255 26.587 ( 0.000 -1.659 -1.659) 2.347 26.764 ( 0.000 0.914 0.914) 1.293 26.937 ( 0.000 2.211 2.211) 3.127 ======================= Grid point 4 (5/29) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.84e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.282 ( 0.000 0.000 0.000) 0.000 1.539 ( 0.000 0.000 0.000) 0.000 1.553 ( 0.000 0.000 0.000) 0.000 1.825 ( 0.000 0.000 0.000) 0.000 2.177 ( 0.000 0.000 0.000) 0.000 2.593 ( 0.000 0.000 0.000) 0.000 2.795 ( 0.000 0.000 0.000) 0.000 2.827 ( 0.000 0.000 0.000) 0.000 3.573 ( 0.000 0.000 0.000) 0.000 3.694 ( 0.000 0.000 0.000) 0.000 4.114 ( 0.000 0.000 0.000) 0.000 4.368 ( 0.000 0.000 0.000) 0.000 4.503 ( 0.000 0.000 0.000) 0.000 4.624 ( 0.000 0.000 0.000) 0.000 4.717 ( 0.000 -0.000 -0.000) 0.000 4.942 ( 0.000 -0.000 -0.000) 0.000 5.037 ( 0.000 0.000 0.000) 0.000 5.141 ( 0.000 0.000 0.000) 0.000 5.366 ( 0.000 -0.000 -0.000) 0.000 5.601 ( 0.000 0.000 0.000) 0.000 5.923 ( 0.000 0.000 0.000) 0.000 5.945 ( 0.000 0.000 0.000) 0.000 6.040 ( 0.000 -0.000 -0.000) 0.000 6.760 ( 0.000 0.000 0.000) 0.000 7.281 ( 0.000 0.000 0.000) 0.000 7.611 ( 0.000 0.000 0.000) 0.000 8.149 ( 0.000 -0.000 -0.000) 0.000 8.185 ( 0.000 0.000 0.000) 0.000 8.326 ( 0.000 0.000 0.000) 0.000 8.393 ( 0.000 0.000 0.000) 0.000 8.556 ( 0.000 0.000 0.000) 0.000 9.198 ( 0.000 0.000 0.000) 0.000 9.442 ( 0.000 0.000 0.000) 0.000 9.875 ( 0.000 0.000 0.000) 0.000 10.115 ( 0.000 0.000 0.000) 0.000 10.131 ( 0.000 0.000 0.000) 0.000 11.334 ( 0.000 0.000 0.000) 0.000 11.667 ( 0.000 0.000 0.000) 0.000 11.735 ( 0.000 0.000 0.000) 0.000 11.932 ( 0.000 0.000 0.000) 0.000 12.794 ( 0.000 0.000 0.000) 0.000 12.840 ( 0.000 0.000 0.000) 0.000 13.023 ( 0.000 0.000 0.000) 0.000 13.824 ( 0.000 0.000 0.000) 0.000 14.122 ( 0.000 0.000 0.000) 0.000 14.779 ( 0.000 0.000 0.000) 0.000 15.091 ( 0.000 0.000 0.000) 0.000 15.408 ( 0.000 0.000 0.000) 0.000 16.539 ( 0.000 0.000 0.000) 0.000 17.067 ( 0.000 0.000 0.000) 0.000 17.716 ( 0.000 0.000 0.000) 0.000 18.452 ( 0.000 0.000 0.000) 0.000 18.599 ( 0.000 0.000 0.000) 0.000 18.794 ( 0.000 0.000 0.000) 0.000 19.495 ( 0.000 0.000 0.000) 0.000 20.662 ( 0.000 0.000 0.000) 0.000 21.200 ( 0.000 0.000 0.000) 0.000 24.307 ( 0.000 0.000 0.000) 0.000 24.437 ( 0.000 -0.000 -0.000) 0.000 24.746 ( 0.000 0.000 0.000) 0.000 25.476 ( 0.000 0.000 0.000) 0.000 25.519 ( 0.000 0.000 0.000) 0.000 25.542 ( 0.000 0.000 0.000) 0.000 25.713 ( 0.000 0.000 0.000) 0.000 26.191 ( 0.000 0.000 0.000) 0.000 26.501 ( 0.000 0.000 0.000) 0.000 26.561 ( 0.000 0.000 0.000) 0.000 26.778 ( 0.000 0.000 0.000) 0.000 26.968 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/29) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.84e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 5.115 5.115 13.574) 15.381 0.980 ( 6.704 6.704 17.210) 19.649 1.526 ( 5.310 5.310 6.765) 10.107 1.648 ( -0.348 -0.348 13.542) 13.551 1.806 ( -2.008 -2.008 11.376) 11.725 2.040 ( 15.956 15.956 15.017) 27.105 2.454 ( 10.714 10.714 14.851) 21.216 2.466 ( 5.220 5.220 9.323) 11.892 2.629 ( 12.247 12.247 21.251) 27.415 3.061 ( 2.662 2.662 1.764) 4.158 3.241 ( 0.676 0.676 17.271) 17.298 3.421 ( 10.050 10.050 14.023) 19.966 4.710 ( 6.507 6.507 10.060) 13.634 4.750 ( -5.878 -5.878 -13.264) 15.654 5.022 ( -7.804 -7.804 -15.959) 19.404 5.175 ( -12.958 -12.958 -2.595) 18.508 5.461 ( 5.942 5.942 -7.614) 11.340 5.492 ( 0.456 0.456 -3.902) 3.955 5.597 ( -2.552 -2.552 1.263) 3.823 5.662 ( -1.244 -1.244 -2.914) 3.404 5.754 ( -4.052 -4.052 10.161) 11.665 6.447 ( -6.296 -6.296 -17.736) 19.845 6.534 ( 10.744 10.744 16.147) 22.172 6.619 ( -0.180 -0.180 7.121) 7.125 6.843 ( -2.420 -2.420 -14.793) 15.184 7.376 ( 2.733 2.733 -2.191) 4.443 7.890 ( 3.599 3.599 -7.847) 9.353 8.215 ( -7.055 -7.055 18.340) 20.878 8.379 ( 0.040 0.040 -1.951) 1.952 8.392 ( 0.235 0.235 -1.908) 1.936 8.512 ( 2.421 2.421 3.435) 4.850 9.069 ( 2.607 2.607 5.925) 6.978 9.070 ( 3.221 3.221 6.876) 8.248 9.194 ( 4.681 4.681 11.498) 13.267 11.079 ( -11.056 -11.056 -22.751) 27.606 11.104 ( -10.600 -10.600 -22.802) 27.288 11.719 ( -7.465 -7.465 -4.051) 11.308 11.874 ( -3.932 -3.932 -8.839) 10.443 12.032 ( -4.801 -4.801 4.630) 8.218 12.308 ( -7.764 -7.764 -12.567) 16.688 12.753 ( 4.923 4.923 -1.409) 7.103 12.800 ( 2.320 2.320 3.451) 4.762 13.036 ( 13.516 13.516 -14.779) 24.162 13.584 ( 7.694 7.694 -13.289) 17.175 13.983 ( -7.139 -7.139 21.505) 23.757 14.626 ( 3.032 3.032 5.219) 6.755 15.250 ( 1.450 1.450 -16.849) 16.973 15.610 ( -15.147 -15.147 11.842) 24.476 16.032 ( 2.600 2.600 12.567) 13.094 16.553 ( 16.913 16.913 10.024) 25.934 16.821 ( 6.175 6.175 27.077) 28.451 18.798 ( -3.691 -3.691 -8.902) 10.319 18.823 ( -3.495 -3.495 -6.984) 8.556 19.171 ( -2.269 -2.269 -8.617) 9.195 20.156 ( -7.595 -7.595 -4.987) 11.843 20.283 ( -6.753 -6.753 2.085) 9.775 21.007 ( 15.462 15.462 2.090) 21.967 23.963 ( 2.761 2.761 6.158) 7.292 24.729 ( -2.542 -2.542 -1.880) 4.058 24.749 ( -2.079 -2.079 -0.947) 3.088 25.487 ( -0.406 -0.406 -0.154) 0.594 25.509 ( 0.447 0.447 0.386) 0.740 25.512 ( 0.454 0.454 0.560) 0.852 25.877 ( 2.845 2.845 -7.683) 8.673 26.010 ( 1.055 1.055 2.886) 3.249 26.643 ( -1.526 -1.526 -2.020) 2.956 26.676 ( -0.512 -0.512 -1.539) 1.700 26.727 ( 0.703 0.703 1.344) 1.672 26.794 ( -1.262 -1.262 5.882) 6.147 ======================= Grid point 11 (7/29) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( 11.152 -10.995 -3.896) 16.138 1.254 ( -6.033 10.914 3.292) 12.897 1.583 ( -2.415 -10.692 5.694) 12.352 1.811 ( 4.829 7.555 7.202) 11.501 1.959 ( -0.537 3.069 14.286) 14.622 2.480 ( 13.508 14.196 15.664) 25.087 2.655 ( 6.309 4.404 10.176) 12.757 2.715 ( 2.184 5.666 5.984) 8.526 3.221 ( 1.732 11.298 8.230) 14.084 3.283 ( 4.255 16.292 26.855) 31.698 3.544 ( 2.405 8.540 23.933) 25.524 3.922 ( 11.120 20.809 22.827) 32.829 4.459 ( -0.452 -12.379 -10.173) 16.029 4.720 ( -9.989 -2.251 -13.219) 16.721 4.907 ( -3.875 -9.060 1.980) 10.051 4.973 ( -4.973 -0.624 4.086) 6.467 5.338 ( -3.379 -9.317 -10.006) 14.083 5.423 ( 0.675 1.368 -8.732) 8.864 5.474 ( -6.476 -11.601 -6.830) 14.939 5.597 ( 0.481 0.712 -2.710) 2.843 5.857 ( -4.487 0.045 7.052) 8.359 6.134 ( 6.006 -3.131 -13.594) 15.188 6.384 ( 2.893 -11.332 -6.451) 13.356 6.671 ( -7.269 1.672 -7.061) 10.271 7.250 ( 12.970 26.162 23.247) 37.324 7.364 ( 1.599 -0.719 -1.188) 2.118 7.802 ( 1.780 -2.504 -5.557) 6.350 8.299 ( -4.801 0.716 -0.627) 4.895 8.362 ( -0.747 -0.854 -0.653) 1.309 8.404 ( -7.055 -5.110 10.745) 13.832 8.577 ( 5.664 0.166 2.296) 6.114 9.172 ( 0.230 0.128 4.650) 4.657 9.248 ( 0.929 4.881 10.112) 11.266 9.456 ( 3.998 9.279 12.359) 15.964 10.570 ( -2.247 -14.253 -21.839) 26.176 10.649 ( -9.104 -11.238 -22.652) 26.875 11.513 ( -2.995 -8.778 -7.970) 12.229 11.686 ( -5.197 0.268 -12.527) 13.565 11.955 ( -0.946 -11.817 -1.607) 11.964 12.067 ( -9.933 -7.513 -3.660) 12.981 12.795 ( 4.492 4.435 -2.769) 6.893 12.869 ( 3.701 5.072 -0.473) 6.297 12.997 ( 13.693 3.983 -6.390) 15.627 13.582 ( 1.542 20.404 -17.531) 26.945 14.147 ( -3.660 -9.227 18.864) 21.317 14.731 ( 2.454 3.025 3.395) 5.167 15.092 ( 0.627 3.462 -11.384) 11.916 15.560 ( -8.405 -18.381 15.101) 25.230 16.300 ( -0.642 6.759 14.886) 16.361 16.882 ( 10.734 9.612 9.914) 17.490 17.278 ( -1.263 10.441 20.768) 23.279 18.626 ( -2.241 -3.106 -8.558) 9.376 18.684 ( -1.222 -3.326 -4.928) 6.070 18.983 ( 2.048 -4.020 -11.207) 12.081 19.869 ( 1.788 -17.428 -6.721) 18.764 20.316 ( -22.914 4.426 0.682) 23.348 21.238 ( 21.966 14.037 0.949) 26.086 24.110 ( 1.911 4.317 7.892) 9.196 24.631 ( -0.613 -6.185 -2.993) 6.898 24.721 ( -4.818 -0.583 -0.972) 4.950 25.479 ( -0.531 -0.403 -0.165) 0.687 25.518 ( 0.709 0.321 0.281) 0.828 25.528 ( 0.220 0.729 0.434) 0.876 25.796 ( 5.933 1.767 -7.472) 9.703 26.095 ( -0.585 3.667 3.560) 5.144 26.583 ( -2.621 -1.655 -3.296) 4.525 26.616 ( 2.285 -5.224 -0.124) 5.704 26.758 ( -0.131 1.012 1.235) 1.602 26.877 ( -3.848 0.968 5.021) 6.400 ======================= Grid point 12 (8/29) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 20.589 -12.538 -9.329) 25.848 1.353 ( -12.783 8.713 -6.206) 16.668 1.622 ( 2.168 -6.562 12.063) 13.902 1.942 ( 11.130 0.743 3.589) 11.718 2.131 ( -5.503 -1.545 7.670) 9.566 2.728 ( 11.873 -0.780 6.148) 13.393 2.828 ( 6.870 2.875 7.719) 10.726 2.853 ( 5.575 -0.338 7.274) 9.171 3.471 ( -0.754 9.654 2.009) 9.889 3.677 ( 1.066 3.901 14.092) 14.661 4.076 ( -6.949 14.490 5.522) 16.992 4.224 ( 1.089 0.415 10.525) 10.590 4.463 ( 6.999 9.555 10.468) 15.807 4.557 ( -5.344 -3.897 -2.571) 7.096 4.768 ( -9.862 -1.953 0.301) 10.058 4.963 ( -10.274 -18.299 -9.405) 22.997 5.089 ( -10.198 -10.104 -10.868) 18.006 5.135 ( -0.642 -0.960 2.591) 2.837 5.353 ( 1.780 -1.332 -3.761) 4.369 5.588 ( 0.660 2.262 -2.299) 3.292 5.925 ( 2.071 4.794 -2.401) 5.748 6.026 ( 10.791 0.935 -1.696) 10.963 6.161 ( 6.068 -10.596 -1.282) 12.277 6.667 ( -8.091 4.408 -2.221) 9.477 7.316 ( 1.558 -2.669 -1.370) 3.380 7.588 ( 1.415 6.251 -8.300) 10.487 7.977 ( 7.543 14.298 19.961) 25.686 8.258 ( -0.570 0.659 -6.776) 6.831 8.367 ( -0.746 0.649 2.278) 2.483 8.453 ( -5.831 -9.395 6.707) 12.933 8.552 ( 0.831 -7.140 2.668) 7.667 9.187 ( -4.028 -1.736 0.472) 4.411 9.425 ( -0.803 0.544 7.729) 7.790 9.772 ( 3.117 12.549 11.248) 17.138 10.178 ( -0.475 -6.010 -15.344) 16.486 10.216 ( -0.887 -9.845 -14.075) 17.199 11.334 ( -1.508 -2.060 -5.459) 6.026 11.563 ( -4.566 7.366 -12.364) 15.099 11.775 ( -1.242 -6.644 -1.791) 6.992 11.977 ( -6.180 -10.531 7.135) 14.142 12.797 ( 3.827 3.368 -3.767) 6.339 12.928 ( 10.603 4.381 -1.132) 11.528 12.980 ( 2.669 3.161 -3.960) 5.727 13.618 ( 0.995 21.863 -20.297) 29.849 14.239 ( -2.319 -11.572 15.098) 19.164 14.791 ( 2.612 1.165 1.006) 3.032 15.024 ( -0.382 5.778 -8.089) 9.948 15.530 ( -5.871 -18.307 17.200) 25.797 16.549 ( 2.584 1.733 9.894) 10.371 17.051 ( 0.096 1.007 4.244) 4.363 17.610 ( -7.911 4.367 10.325) 13.721 18.499 ( 3.962 -0.678 -5.288) 6.642 18.629 ( 2.848 -0.106 -0.006) 2.850 18.806 ( 2.909 0.816 -9.243) 9.725 19.591 ( 1.854 -11.923 -1.162) 12.122 20.373 ( -26.813 4.161 -1.702) 27.187 21.387 ( 25.788 9.382 -3.483) 27.662 24.279 ( 1.100 3.704 7.575) 8.503 24.492 ( -0.155 -6.655 -3.405) 7.477 24.706 ( -5.445 -0.083 -0.523) 5.470 25.473 ( -0.585 -0.205 -0.039) 0.621 25.524 ( 0.749 0.185 0.042) 0.773 25.540 ( 0.161 0.459 0.038) 0.488 25.740 ( 6.413 3.319 -5.548) 9.106 26.179 ( 0.454 1.559 2.460) 2.947 26.522 ( -4.148 0.222 -3.277) 5.291 26.558 ( 2.374 -4.888 2.393) 5.938 26.781 ( -0.446 0.328 0.636) 0.843 26.937 ( -4.093 -0.496 2.838) 5.005 ======================= Grid point 19 (9/29) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.84e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( 1.019 1.019 -15.758) 15.824 1.056 ( 1.526 1.526 -3.901) 4.458 1.698 ( -3.303 -3.303 12.994) 13.808 2.020 ( 3.328 3.328 9.525) 10.624 2.106 ( -2.109 -2.109 8.901) 9.387 2.810 ( 8.255 8.255 9.973) 15.354 2.824 ( 4.527 4.527 4.455) 7.800 2.992 ( 7.982 7.982 17.082) 20.474 3.374 ( 6.432 6.432 5.729) 10.750 3.695 ( 5.833 5.833 18.979) 20.694 3.793 ( 0.904 0.904 12.789) 12.853 4.343 ( 7.485 7.485 2.643) 10.910 4.371 ( -3.629 -3.629 1.817) 5.445 4.532 ( -0.438 -0.438 10.964) 10.982 4.735 ( -13.607 -13.607 -0.693) 19.256 5.000 ( -15.511 -15.511 -14.505) 26.298 5.060 ( -4.839 -4.839 -6.206) 9.238 5.144 ( -6.816 -6.816 -2.872) 10.058 5.419 ( 4.451 4.451 -4.924) 7.992 5.568 ( 2.055 2.055 -4.098) 5.024 5.890 ( -0.780 -0.780 2.728) 2.943 6.114 ( 6.647 6.647 -3.713) 10.107 6.364 ( -0.716 -0.716 -4.364) 4.480 6.498 ( -2.402 -2.402 -3.014) 4.542 7.357 ( -0.146 -0.146 -0.532) 0.571 7.526 ( 7.360 7.360 -8.781) 13.618 7.954 ( 10.036 10.036 17.374) 22.435 8.238 ( 0.153 0.153 -3.002) 3.010 8.353 ( 1.106 1.106 1.478) 2.151 8.432 ( -13.629 -13.629 14.154) 23.914 8.669 ( 2.236 2.236 2.218) 3.863 9.155 ( -6.275 -6.275 -2.521) 9.226 9.419 ( 0.050 0.050 12.925) 12.925 9.699 ( 7.704 7.704 10.330) 15.013 10.224 ( -6.020 -6.020 -20.606) 22.296 10.287 ( -2.575 -2.575 -14.922) 15.360 11.356 ( -3.276 -3.276 -7.778) 9.053 11.444 ( 1.144 1.144 -15.033) 15.120 11.831 ( -6.622 -6.622 -4.183) 10.256 12.009 ( -10.133 -10.133 10.219) 17.601 12.816 ( 6.309 6.309 -5.867) 10.678 12.874 ( 3.800 3.800 -4.560) 7.049 13.093 ( 12.275 12.275 -6.506) 18.539 13.421 ( 10.730 10.730 -17.928) 23.488 14.304 ( -6.467 -6.467 14.217) 16.904 14.805 ( 3.021 3.021 1.613) 4.566 14.976 ( 1.816 1.816 -8.042) 8.442 15.632 ( -15.860 -15.860 19.210) 29.532 16.553 ( 3.515 3.515 17.481) 18.174 17.055 ( 1.510 1.510 1.192) 2.446 17.498 ( -3.282 -3.282 15.017) 15.718 18.534 ( 3.111 3.111 -4.598) 6.364 18.650 ( 2.417 2.417 -0.770) 3.504 18.831 ( 1.056 1.056 -13.175) 13.259 19.788 ( -7.489 -7.489 -2.194) 10.816 20.046 ( -10.339 -10.339 -1.998) 14.757 21.510 ( 19.982 19.982 -4.983) 28.695 24.259 ( 2.600 2.600 8.955) 9.680 24.567 ( -4.308 -4.308 -2.610) 6.628 24.638 ( -3.441 -3.441 -1.158) 5.002 25.470 ( -0.482 -0.482 -0.059) 0.685 25.530 ( 0.561 0.561 0.052) 0.795 25.536 ( 0.468 0.468 0.052) 0.664 25.767 ( 6.633 6.633 -8.897) 12.929 26.172 ( 1.847 1.847 5.754) 6.319 26.484 ( -3.113 -3.113 -4.932) 6.610 26.639 ( -1.284 -1.284 2.003) 2.703 26.750 ( -1.319 -1.319 0.156) 1.871 26.908 ( -2.553 -2.553 5.221) 6.347 ======================= Grid point 20 (10/29) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.84e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 17.674 1.971 -1.971) 17.893 1.082 ( -8.490 10.113 -10.113) 16.632 1.774 ( -0.240 -6.361 6.361) 9.000 2.105 ( 3.122 -4.371 4.371) 6.925 2.151 ( -5.632 -6.265 6.265) 10.499 2.890 ( 7.495 -0.912 0.912) 7.605 2.953 ( 3.139 0.393 -0.393) 3.188 3.181 ( 13.858 -8.826 8.826) 18.651 3.476 ( 3.799 3.286 -3.286) 6.002 3.827 ( 4.227 -3.088 3.088) 6.078 3.958 ( -7.665 4.866 -4.866) 10.301 4.391 ( -5.501 -11.330 11.330) 16.940 4.450 ( 1.084 -3.276 3.276) 4.759 4.607 ( -5.573 -4.278 4.278) 8.226 4.661 ( -9.510 -1.428 1.428) 9.722 4.716 ( -10.655 -1.288 1.288) 10.809 4.767 ( -18.383 -0.271 0.271) 18.387 5.225 ( 4.808 -0.076 0.076) 4.809 5.409 ( 8.022 -1.053 1.053) 8.159 5.547 ( -0.729 4.318 -4.318) 6.150 5.905 ( -0.572 1.200 -1.200) 1.791 6.166 ( 12.255 2.717 -2.717) 12.844 6.263 ( 5.525 -0.413 0.413) 5.555 6.504 ( -8.135 2.397 -2.397) 8.813 7.351 ( 3.889 -0.949 0.949) 4.114 7.476 ( -2.301 6.387 -6.387) 9.321 8.176 ( 5.223 2.340 -2.340) 6.183 8.210 ( 1.971 2.468 -2.468) 4.008 8.432 ( -16.307 -14.034 14.034) 25.687 8.457 ( 9.764 4.298 -4.298) 11.502 8.677 ( 5.802 -12.249 12.249) 18.269 9.035 ( -15.212 2.025 -2.025) 15.480 9.532 ( -2.382 -9.409 9.409) 13.518 9.922 ( 6.173 4.884 -4.884) 9.263 9.940 ( -2.493 4.773 -4.773) 7.195 10.154 ( 3.680 3.949 -3.949) 6.688 11.267 ( 1.845 3.177 -3.177) 4.857 11.348 ( -2.138 9.537 -9.537) 13.655 11.750 ( -3.808 -3.208 3.208) 5.923 12.009 ( -9.792 -11.755 11.755) 19.293 12.808 ( 7.841 5.865 -5.865) 11.414 12.876 ( 0.944 7.559 -7.559) 10.731 13.135 ( 19.047 5.074 -5.074) 20.353 13.375 ( 2.971 18.258 -18.258) 25.992 14.358 ( -5.521 -9.880 9.880) 15.024 14.844 ( 4.527 0.572 -0.572) 4.599 14.927 ( -0.398 5.056 -5.056) 7.162 15.654 ( -13.999 -19.181 19.181) 30.525 16.757 ( 7.699 -7.992 7.992) 13.675 17.016 ( -8.204 0.361 -0.361) 8.220 17.580 ( -11.138 -7.638 7.638) 15.515 18.553 ( 10.472 3.324 -3.324) 11.479 18.696 ( 4.763 0.710 -0.710) 4.868 18.702 ( 1.551 9.136 -9.136) 13.013 19.680 ( 3.392 -8.926 8.926) 13.071 19.983 ( -22.948 2.381 -2.381) 23.194 21.616 ( 22.278 12.953 -12.953) 28.842 24.388 ( 1.822 -3.634 3.634) 5.453 24.467 ( -1.546 -2.014 2.014) 3.240 24.611 ( -6.445 0.124 -0.124) 6.447 25.466 ( -0.504 -0.191 0.191) 0.571 25.534 ( 0.775 0.200 -0.200) 0.825 25.540 ( 0.231 0.391 -0.391) 0.599 25.750 ( 8.001 7.654 -7.654) 13.460 26.250 ( 3.932 -2.941 2.941) 5.723 26.404 ( -6.265 2.429 -2.429) 7.146 26.641 ( 2.312 -4.218 4.218) 6.397 26.743 ( -4.681 0.552 -0.552) 4.746 26.929 ( -3.393 -3.517 3.517) 6.020 ======================= Grid point 82 (11/29) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 6.478 6.478 6.478) 11.221 1.131 ( 6.478 6.478 6.478) 11.221 1.578 ( -9.650 -9.650 -9.650) 16.715 1.786 ( 8.903 8.903 8.903) 15.420 1.786 ( 8.903 8.903 8.903) 15.420 2.489 ( 16.380 16.380 16.380) 28.372 2.654 ( 6.548 6.548 6.548) 11.342 2.654 ( 6.548 6.548 6.548) 11.342 3.081 ( 17.270 17.270 17.270) 29.912 3.301 ( 8.289 8.289 8.289) 14.357 3.301 ( 8.289 8.289 8.289) 14.357 3.832 ( 20.800 20.800 20.800) 36.027 4.558 ( -8.118 -8.118 -8.118) 14.061 4.784 ( -11.476 -11.476 -11.476) 19.876 4.784 ( -11.476 -11.476 -11.476) 19.876 4.909 ( 7.095 7.095 7.095) 12.289 5.420 ( -9.289 -9.289 -9.289) 16.090 5.420 ( -9.289 -9.289 -9.289) 16.090 5.624 ( -0.304 -0.304 -0.304) 0.526 5.624 ( -0.304 -0.304 -0.304) 0.526 5.650 ( 2.691 2.691 2.691) 4.661 6.368 ( -3.974 -3.974 -3.974) 6.884 6.368 ( -3.974 -3.974 -3.974) 6.884 6.677 ( -7.642 -7.642 -7.642) 13.236 7.162 ( 24.497 24.497 24.497) 42.431 7.399 ( -0.845 -0.845 -0.845) 1.464 8.011 ( -1.678 -1.678 -1.678) 2.907 8.011 ( -1.678 -1.678 -1.678) 2.907 8.360 ( -1.654 -1.654 -1.654) 2.864 8.360 ( -1.654 -1.654 -1.654) 2.864 8.622 ( 4.458 4.458 4.458) 7.722 9.159 ( 3.331 3.331 3.331) 5.769 9.159 ( 3.331 3.331 3.331) 5.769 9.394 ( 9.392 9.392 9.392) 16.267 10.729 ( -14.485 -14.485 -14.485) 25.089 10.729 ( -14.485 -14.485 -14.485) 25.089 11.536 ( -6.090 -6.090 -6.090) 10.549 11.827 ( -4.911 -4.911 -4.911) 8.506 11.827 ( -4.911 -4.911 -4.911) 8.506 12.053 ( -9.761 -9.761 -9.761) 16.907 12.859 ( 2.320 2.320 2.320) 4.018 12.859 ( 2.320 2.320 2.320) 4.018 13.266 ( 2.823 2.823 2.823) 4.890 13.817 ( 2.487 2.487 2.487) 4.308 13.817 ( 2.487 2.487 2.487) 4.308 14.726 ( 3.856 3.856 3.856) 6.679 15.286 ( -3.855 -3.855 -3.855) 6.677 15.286 ( -3.855 -3.855 -3.855) 6.677 16.176 ( 8.082 8.082 8.082) 13.998 17.005 ( 10.633 10.633 10.633) 18.417 17.005 ( 10.633 10.633 10.633) 18.417 18.687 ( -4.266 -4.266 -4.266) 7.389 18.687 ( -4.266 -4.266 -4.266) 7.389 19.100 ( -3.851 -3.851 -3.851) 6.670 20.028 ( -6.748 -6.748 -6.748) 11.689 20.028 ( -6.748 -6.748 -6.748) 11.689 21.398 ( 12.900 12.900 12.900) 22.343 24.068 ( 4.800 4.800 4.800) 8.313 24.668 ( -2.827 -2.827 -2.827) 4.896 24.668 ( -2.827 -2.827 -2.827) 4.896 25.476 ( -0.396 -0.396 -0.396) 0.686 25.524 ( 0.524 0.524 0.524) 0.907 25.524 ( 0.524 0.524 0.524) 0.907 25.981 ( 1.028 1.028 1.028) 1.781 25.981 ( 1.028 1.028 1.028) 1.781 26.582 ( -2.868 -2.868 -2.868) 4.967 26.694 ( -0.961 -0.961 -0.961) 1.664 26.752 ( 0.795 0.795 0.795) 1.377 26.752 ( 0.795 0.795 0.795) 1.377 ======================= Grid point 83 (12/29) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.84e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 20.680 -8.008 -8.008) 23.578 1.364 ( -4.900 -2.696 -2.696) 6.209 1.415 ( -1.891 9.435 9.435) 13.477 1.988 ( 3.675 5.304 5.304) 8.353 2.000 ( -0.531 4.099 4.099) 5.821 2.837 ( 9.529 7.440 7.440) 14.195 2.844 ( 8.542 7.363 7.363) 13.468 2.879 ( 17.409 8.608 8.608) 21.243 3.424 ( 6.386 7.463 7.463) 12.336 3.518 ( 6.762 11.390 11.390) 17.469 3.725 ( -7.608 18.825 18.825) 27.688 4.293 ( 0.433 -10.058 -10.058) 14.230 4.421 ( 16.472 18.293 18.293) 30.669 4.525 ( -16.627 -4.294 -4.294) 17.701 4.545 ( -12.307 -7.466 -7.466) 16.215 5.019 ( -12.514 -16.569 -16.569) 26.564 5.087 ( 3.891 5.477 5.477) 8.669 5.089 ( -17.576 -15.117 -15.117) 27.675 5.515 ( 10.487 -4.787 -4.787) 12.483 5.617 ( 0.746 -0.322 -0.322) 0.874 5.828 ( -6.292 6.606 6.606) 11.263 6.231 ( 10.285 -2.620 -2.620) 10.932 6.317 ( 5.015 -4.808 -4.808) 8.449 6.545 ( -10.481 -0.417 -0.417) 10.498 7.362 ( 1.261 -1.385 -1.385) 2.329 7.770 ( 4.633 -8.720 -8.720) 13.174 7.830 ( 18.567 22.548 22.548) 36.900 8.131 ( -17.813 4.180 4.180) 18.768 8.315 ( -1.880 -1.462 -1.462) 2.794 8.317 ( -3.055 -0.880 -0.880) 3.299 8.695 ( 9.594 -0.724 -0.724) 9.649 9.164 ( -1.189 -2.110 -2.110) 3.212 9.285 ( -5.268 4.290 4.290) 8.034 9.680 ( 7.309 11.212 11.212) 17.460 10.350 ( -6.710 -13.596 -13.596) 20.365 10.362 ( -3.049 -10.225 -10.225) 14.778 11.382 ( -2.125 -4.865 -4.865) 7.201 11.629 ( -2.912 -5.098 -5.098) 7.775 11.770 ( -7.002 -3.296 -3.296) 8.411 11.826 ( -9.652 -5.575 -5.575) 12.463 12.879 ( 4.394 0.144 0.144) 4.399 12.934 ( -0.742 2.279 2.279) 3.307 13.255 ( 19.288 -1.861 -1.861) 19.467 13.798 ( 1.473 0.756 0.756) 1.821 14.003 ( -5.932 4.815 4.815) 9.031 14.817 ( 4.169 2.539 2.539) 5.502 15.120 ( 1.049 -3.804 -3.804) 5.481 15.299 ( -9.283 0.134 0.134) 9.285 16.447 ( 5.094 10.660 10.660) 15.913 17.084 ( 7.921 -0.782 -0.782) 7.998 17.341 ( -9.667 8.646 8.646) 15.588 18.601 ( 4.031 -0.923 -0.923) 4.237 18.653 ( 1.213 1.282 1.282) 2.182 18.960 ( 2.144 -5.696 -5.696) 8.336 19.705 ( 2.546 -11.004 -11.004) 15.769 20.012 ( -24.253 0.343 0.343) 24.258 21.689 ( 20.330 7.899 7.899) 23.197 24.214 ( 3.079 5.651 5.651) 8.564 24.547 ( -0.433 -4.926 -4.926) 6.980 24.628 ( -6.707 -1.028 -1.028) 6.863 25.466 ( -0.552 -0.260 -0.260) 0.664 25.533 ( 0.805 0.253 0.253) 0.881 25.539 ( 0.259 0.444 0.444) 0.678 25.914 ( 9.839 -2.012 -2.012) 10.242 26.109 ( -3.225 4.418 4.418) 7.031 26.494 ( -5.241 -3.325 -3.325) 7.041 26.620 ( 5.043 -2.737 -2.737) 6.358 26.777 ( -0.270 0.709 0.709) 1.038 26.813 ( -6.570 2.183 2.183) 7.260 ======================= Grid point 84 (13/29) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.84e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( 25.090 -0.000 -0.000) 25.090 1.348 ( -2.442 -0.000 -0.000) 2.442 1.564 ( -0.412 -0.000 -0.000) 0.412 2.038 ( -4.602 -0.000 -0.000) 4.602 2.057 ( 2.856 -0.000 -0.000) 2.856 2.959 ( 12.427 -0.000 -0.000) 12.427 2.971 ( 19.628 0.000 0.000) 19.628 2.974 ( 11.383 -0.000 -0.000) 11.383 3.530 ( 1.925 -0.000 -0.000) 1.925 3.747 ( 2.490 -0.000 -0.000) 2.490 4.119 ( -19.770 -0.000 -0.000) 19.770 4.130 ( 1.744 -0.000 -0.000) 1.744 4.419 ( -0.736 -0.000 -0.000) 0.736 4.515 ( -21.943 0.000 0.000) 21.943 4.627 ( -13.543 0.000 0.000) 13.543 4.721 ( 4.714 -0.000 -0.000) 4.714 4.780 ( -16.729 -0.000 -0.000) 16.729 5.230 ( 9.423 -0.000 -0.000) 9.423 5.394 ( 7.947 0.000 0.000) 7.947 5.611 ( 0.679 -0.000 -0.000) 0.679 5.946 ( -7.415 -0.000 -0.000) 7.415 6.200 ( 12.328 -0.000 -0.000) 12.328 6.210 ( 11.914 -0.000 -0.000) 11.914 6.566 ( -10.146 -0.000 -0.000) 10.146 7.339 ( 4.677 -0.000 -0.000) 4.677 7.628 ( -0.084 -0.000 -0.000) 0.084 8.128 ( -13.882 -0.000 -0.000) 13.882 8.244 ( 1.697 -0.000 -0.000) 1.697 8.293 ( -1.892 -0.000 -0.000) 1.892 8.462 ( 8.419 -0.000 -0.000) 8.419 8.511 ( 9.689 0.000 0.000) 9.689 9.117 ( -6.045 -0.000 -0.000) 6.045 9.352 ( -8.989 -0.000 -0.000) 8.989 9.990 ( 7.097 -0.000 -0.000) 7.097 10.007 ( -2.349 -0.000 -0.000) 2.349 10.220 ( 2.406 -0.000 -0.000) 2.406 11.308 ( 0.419 -0.000 -0.000) 0.419 11.560 ( -5.814 -0.000 -0.000) 5.814 11.699 ( -3.333 -0.000 -0.000) 3.333 11.764 ( -10.174 -0.000 -0.000) 10.174 12.879 ( 4.536 -0.000 -0.000) 4.536 12.969 ( -2.021 -0.000 -0.000) 2.021 13.223 ( 22.229 -0.000 -0.000) 22.229 13.813 ( -0.984 -0.000 -0.000) 0.984 14.069 ( -4.787 -0.000 -0.000) 4.787 14.854 ( 5.194 -0.000 -0.000) 5.194 15.069 ( -1.159 -0.000 -0.000) 1.159 15.300 ( -7.725 -0.000 -0.000) 7.725 16.641 ( 8.212 -0.000 -0.000) 8.212 17.029 ( -2.213 -0.000 -0.000) 2.213 17.459 ( -15.954 -0.000 -0.000) 15.954 18.608 ( 10.391 -0.000 -0.000) 10.391 18.697 ( 6.018 -0.000 -0.000) 6.018 18.858 ( 2.458 -0.000 -0.000) 2.458 19.527 ( 1.815 -0.000 -0.000) 1.815 20.020 ( -26.716 -0.000 -0.000) 26.716 21.802 ( 23.039 -0.000 -0.000) 23.039 24.336 ( 2.192 -0.000 -0.000) 2.192 24.436 ( -0.063 0.000 0.000) 0.063 24.614 ( -7.353 -0.000 -0.000) 7.353 25.463 ( -0.606 -0.000 -0.000) 0.606 25.537 ( 0.828 -0.000 -0.000) 0.828 25.546 ( 0.229 -0.000 -0.000) 0.229 25.885 ( 10.156 -0.000 -0.000) 10.156 26.184 ( -0.418 -0.000 -0.000) 0.418 26.435 ( -7.915 -0.000 -0.000) 7.915 26.579 ( 5.026 -0.000 -0.000) 5.026 26.787 ( -0.507 -0.000 -0.000) 0.507 26.845 ( -7.126 -0.000 -0.000) 7.126 ======================= Grid point 89 (14/29) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.84e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 27.997 -0.000 -0.000) 27.997 0.842 ( 27.997 -0.000 -0.000) 27.997 1.553 ( 4.031 -0.000 -0.000) 4.031 1.712 ( 15.025 -0.000 -0.000) 15.025 1.712 ( 15.025 -0.000 -0.000) 15.025 1.720 ( 42.438 -0.000 -0.000) 42.438 2.383 ( 6.171 -0.000 -0.000) 6.171 2.393 ( 12.165 -0.000 -0.000) 12.165 2.393 ( 12.165 -0.000 -0.000) 12.165 3.099 ( -4.267 0.000 0.000) 4.267 3.236 ( 17.213 -0.000 -0.000) 17.213 3.236 ( 17.213 -0.000 -0.000) 17.213 4.610 ( 12.501 -0.000 -0.000) 12.501 4.842 ( -15.937 0.000 0.000) 15.937 5.159 ( -16.458 0.000 0.000) 16.458 5.351 ( -4.611 0.000 0.000) 4.611 5.351 ( -4.611 0.000 0.000) 4.611 5.558 ( -3.201 0.000 0.000) 3.201 5.621 ( 1.960 -0.000 -0.000) 1.960 5.621 ( 1.960 -0.000 -0.000) 1.960 5.819 ( 8.254 -0.000 -0.000) 8.254 6.279 ( 30.373 -0.000 -0.000) 30.373 6.712 ( -9.042 0.000 0.000) 9.042 6.712 ( -9.042 0.000 0.000) 9.042 6.713 ( -28.650 0.000 0.000) 28.650 7.318 ( 1.056 -0.000 -0.000) 1.056 7.838 ( -3.588 0.000 0.000) 3.588 8.348 ( 21.629 -0.000 -0.000) 21.629 8.367 ( -4.332 0.000 0.000) 4.332 8.367 ( -4.332 0.000 0.000) 4.332 8.495 ( 5.086 -0.000 -0.000) 5.086 9.021 ( 7.000 -0.000 -0.000) 7.000 9.021 ( 7.000 -0.000 -0.000) 7.000 9.140 ( 12.526 -0.000 -0.000) 12.526 11.251 ( -27.412 0.000 0.000) 27.412 11.251 ( -27.412 0.000 0.000) 27.412 11.875 ( -1.697 0.000 0.000) 1.697 12.063 ( 4.690 -0.000 -0.000) 4.690 12.063 ( 4.690 -0.000 -0.000) 4.690 12.344 ( -26.039 0.000 0.000) 26.039 12.645 ( -18.261 0.000 0.000) 18.261 12.767 ( 3.713 -0.000 -0.000) 3.713 12.767 ( 3.713 -0.000 -0.000) 3.713 13.465 ( -15.339 0.000 0.000) 15.339 14.101 ( 17.096 -0.000 -0.000) 17.096 14.582 ( 6.281 -0.000 -0.000) 6.281 15.226 ( -17.483 0.000 0.000) 17.483 16.004 ( 13.578 -0.000 -0.000) 13.578 16.004 ( 13.578 -0.000 -0.000) 13.578 16.162 ( 13.577 -0.000 -0.000) 13.577 16.727 ( 29.721 -0.000 -0.000) 29.721 18.853 ( -9.634 0.000 0.000) 9.634 18.853 ( -9.634 0.000 0.000) 9.634 19.227 ( -7.635 0.000 0.000) 7.635 20.378 ( 1.854 -0.000 -0.000) 1.854 20.378 ( 1.854 -0.000 -0.000) 1.854 20.661 ( -5.988 0.000 0.000) 5.988 23.924 ( 6.667 -0.000 -0.000) 6.667 24.778 ( -0.896 0.000 0.000) 0.896 24.778 ( -0.896 0.000 0.000) 0.896 25.496 ( 0.019 -0.000 -0.000) 0.019 25.502 ( 0.417 -0.000 -0.000) 0.417 25.502 ( 0.417 -0.000 -0.000) 0.417 25.837 ( -8.262 0.000 0.000) 8.262 25.966 ( 0.977 -0.000 -0.000) 0.977 26.664 ( -2.234 0.000 0.000) 2.234 26.717 ( 2.177 -0.000 -0.000) 2.177 26.717 ( 2.177 -0.000 -0.000) 2.177 26.796 ( 3.700 -0.000 -0.000) 3.700 ======================= Grid point 92 (15/29) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 8.821 8.821 -9.545) 15.707 1.242 ( 9.483 9.483 -11.114) 17.418 1.590 ( -4.835 -4.835 14.804) 16.306 2.029 ( -3.071 -3.071 2.826) 5.181 2.041 ( -2.019 -2.019 2.753) 3.966 3.041 ( 11.644 11.644 -0.145) 16.468 3.067 ( 11.394 11.394 0.466) 16.120 3.212 ( 7.287 7.287 8.537) 13.382 3.555 ( 6.067 6.067 0.180) 8.581 3.792 ( -0.799 -0.799 12.478) 12.529 3.802 ( -2.601 -2.601 8.883) 9.614 4.249 ( -4.534 -4.534 -3.440) 7.277 4.256 ( -4.441 -4.441 4.848) 7.934 4.396 ( -7.950 -7.950 4.971) 12.293 4.595 ( -13.727 -13.727 -13.038) 23.384 4.638 ( -14.433 -14.433 -11.810) 23.582 4.736 ( 3.937 3.937 3.099) 6.372 5.292 ( 10.646 10.646 7.654) 16.890 5.541 ( 3.497 3.497 -6.805) 8.412 5.590 ( -0.094 -0.094 -3.636) 3.639 5.843 ( -3.888 -3.888 4.658) 7.206 6.299 ( 6.015 6.015 -0.957) 8.560 6.374 ( 1.007 1.007 -1.112) 1.807 6.423 ( -2.308 -2.308 -0.503) 3.302 7.398 ( 4.097 4.097 2.238) 6.211 7.609 ( 0.804 0.804 -16.000) 16.040 8.003 ( -15.182 -15.182 12.809) 25.002 8.252 ( 3.278 3.278 -0.972) 4.737 8.262 ( -0.304 -0.304 -1.780) 1.831 8.453 ( 12.832 12.832 21.401) 28.059 8.766 ( 3.756 3.756 -5.509) 7.653 8.992 ( -4.897 -4.897 -14.446) 16.020 9.281 ( -10.186 -10.186 11.076) 18.171 9.928 ( 8.432 8.432 8.010) 14.365 10.127 ( -0.978 -0.978 -11.885) 11.965 10.226 ( -2.422 -2.422 -3.691) 5.035 11.337 ( 1.910 1.910 -1.205) 2.957 11.463 ( 0.196 0.196 -11.332) 11.335 11.678 ( -4.254 -4.254 -1.164) 6.127 11.714 ( -10.617 -10.617 9.171) 17.594 12.921 ( 2.315 2.315 -1.038) 3.435 12.939 ( 1.198 1.198 -0.984) 1.959 13.453 ( 13.025 13.025 -2.029) 18.532 13.684 ( 7.434 7.434 -17.619) 20.518 14.083 ( -9.624 -9.624 14.620) 19.975 14.906 ( 4.400 4.400 1.579) 6.420 15.026 ( 1.599 1.599 -8.878) 9.162 15.273 ( -10.371 -10.371 11.132) 18.413 16.712 ( 8.221 8.221 12.488) 17.062 17.030 ( -2.254 -2.254 -11.686) 12.113 17.303 ( -10.291 -10.291 8.548) 16.879 18.700 ( 7.885 7.885 1.547) 11.258 18.745 ( 4.253 4.253 3.160) 6.795 18.869 ( 0.786 0.786 -9.606) 9.670 19.622 ( -4.465 -4.465 -0.350) 6.324 19.743 ( -10.840 -10.840 -0.442) 15.336 21.966 ( 12.448 12.448 -1.522) 17.670 24.340 ( 3.250 3.250 5.907) 7.484 24.471 ( -2.565 -2.565 -4.400) 5.702 24.538 ( -3.811 -3.811 0.036) 5.389 25.458 ( -0.322 -0.322 -0.005) 0.456 25.544 ( 0.402 0.402 0.012) 0.569 25.546 ( 0.271 0.271 0.012) 0.383 25.967 ( 7.718 7.718 -7.096) 13.018 26.185 ( -0.387 -0.387 9.378) 9.394 26.361 ( -5.831 -5.831 -4.203) 9.256 26.652 ( 1.805 1.805 0.017) 2.552 26.726 ( -0.491 -0.491 -3.184) 3.259 26.816 ( -3.784 -3.784 4.909) 7.262 ======================= Grid point 96 (16/29) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 10.583 13.583 0.000) 17.219 1.219 ( 18.032 -5.610 -0.000) 18.884 1.633 ( 13.001 2.651 -0.000) 13.268 1.805 ( -8.427 4.479 0.000) 9.543 1.957 ( 20.423 0.664 -0.000) 20.434 2.134 ( 20.098 -18.314 -0.000) 27.191 2.568 ( 12.857 -1.202 -0.000) 12.913 2.613 ( 9.806 -6.392 -0.000) 11.705 2.905 ( 30.588 -19.941 -0.000) 36.514 3.161 ( 16.895 -3.689 -0.000) 17.293 3.491 ( 23.133 2.890 -0.000) 23.313 3.618 ( 21.904 -13.630 -0.000) 25.798 4.603 ( -12.255 6.550 0.000) 13.896 4.792 ( 5.127 -2.055 -0.000) 5.524 4.906 ( -7.522 3.803 0.000) 8.429 5.205 ( -6.673 9.956 0.000) 11.985 5.328 ( -6.072 -5.524 0.000) 8.208 5.459 ( -2.711 3.627 0.000) 4.528 5.615 ( -1.544 4.643 0.000) 4.893 5.630 ( -2.142 2.566 0.000) 3.343 5.905 ( 5.587 1.520 -0.000) 5.790 6.214 ( -21.766 10.714 0.000) 24.260 6.509 ( -10.067 8.685 0.000) 13.295 6.652 ( -10.390 -7.535 0.000) 12.835 6.827 ( 23.832 -19.588 -0.000) 30.849 7.348 ( 1.205 -0.693 -0.000) 1.390 7.813 ( -0.538 0.877 0.000) 1.028 8.304 ( -6.667 -1.919 0.000) 6.938 8.315 ( -5.471 -3.382 0.000) 6.432 8.563 ( 8.631 3.005 -0.000) 9.139 8.578 ( 18.222 7.261 -0.000) 19.616 9.156 ( 9.165 -1.451 -0.000) 9.279 9.174 ( 10.939 -4.016 -0.000) 11.653 9.340 ( 13.143 -3.524 -0.000) 13.607 10.774 ( -27.766 11.466 0.000) 30.040 10.831 ( -28.271 4.599 0.000) 28.642 11.689 ( -10.508 13.900 0.000) 17.425 11.809 ( -16.207 6.755 0.000) 17.558 12.065 ( -0.299 6.840 0.000) 6.847 12.213 ( -6.494 -0.612 0.000) 6.523 12.566 ( -11.035 -17.482 -0.000) 20.674 12.794 ( -0.429 0.431 0.000) 0.608 12.847 ( -0.652 -5.816 -0.000) 5.853 13.318 ( -17.705 -12.965 0.000) 21.945 14.276 ( 15.128 5.051 -0.000) 15.949 14.678 ( 4.869 -2.042 -0.000) 5.280 15.047 ( -11.117 -1.898 0.000) 11.278 15.951 ( 19.395 25.382 0.000) 31.944 16.249 ( 17.211 -3.455 -0.000) 17.555 16.599 ( 16.678 -17.039 -0.000) 23.843 17.156 ( 25.919 -6.065 -0.000) 26.619 18.692 ( -10.906 2.272 0.000) 11.141 18.709 ( -10.253 0.176 0.000) 10.254 19.053 ( -10.974 5.911 0.000) 12.465 20.131 ( -3.775 22.319 0.000) 22.636 20.437 ( 0.039 -6.367 -0.000) 6.367 20.803 ( -4.825 -19.873 -0.000) 20.450 24.051 ( 9.178 -2.282 -0.000) 9.457 24.721 ( -1.388 5.609 0.000) 5.778 24.763 ( -1.002 0.231 0.000) 1.028 25.490 ( -0.097 0.540 0.000) 0.549 25.509 ( 0.338 -0.200 -0.000) 0.392 25.515 ( 0.365 -0.808 -0.000) 0.887 25.727 ( -9.714 -2.219 0.000) 9.965 26.025 ( 2.067 -4.862 -0.000) 5.283 26.614 ( -4.073 0.749 0.000) 4.141 26.697 ( 2.784 6.853 0.000) 7.397 26.755 ( 3.116 0.015 -0.000) 3.116 26.875 ( 4.426 -2.496 -0.000) 5.081 ======================= Grid point 105 (17/29) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.84e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( -5.091 26.283 0.000) 26.771 1.460 ( 7.423 -4.258 -0.000) 8.557 1.593 ( -0.758 3.182 0.000) 3.271 1.868 ( 11.666 2.982 -0.000) 12.041 2.198 ( 15.245 2.142 -0.000) 15.395 2.617 ( 18.834 -8.540 -0.000) 20.679 2.745 ( 11.494 -0.057 -0.000) 11.494 2.813 ( 11.407 -1.318 -0.000) 11.483 3.299 ( 4.561 -13.777 -0.000) 14.513 3.627 ( 20.423 -4.232 -0.000) 20.857 3.888 ( 24.199 -15.540 -0.000) 28.759 4.099 ( 12.704 -13.158 -0.000) 18.290 4.379 ( 0.329 6.405 0.000) 6.414 4.687 ( -0.089 4.998 0.000) 4.998 4.900 ( -8.311 9.315 0.000) 12.484 5.070 ( 6.666 -3.132 -0.000) 7.365 5.309 ( -2.609 16.018 0.000) 16.229 5.321 ( -4.990 -4.507 0.000) 6.724 5.389 ( -12.829 13.231 0.000) 18.430 5.540 ( -6.336 -2.009 0.000) 6.647 5.857 ( -8.991 -1.923 0.000) 9.194 5.978 ( -0.513 4.886 0.000) 4.913 6.263 ( -3.688 10.393 0.000) 11.028 6.641 ( -5.731 -7.833 -0.000) 9.705 7.341 ( -0.027 -2.248 -0.000) 2.248 7.373 ( 5.874 -15.487 -0.000) 16.564 7.842 ( 12.197 0.185 -0.000) 12.198 8.238 ( -7.377 -2.391 0.000) 7.755 8.312 ( -4.657 -5.564 -0.000) 7.256 8.611 ( 8.474 7.350 -0.000) 11.218 8.691 ( 16.235 10.616 -0.000) 19.398 9.256 ( 6.637 3.392 -0.000) 7.453 9.390 ( 10.782 -3.595 -0.000) 11.366 9.597 ( 11.360 -9.103 -0.000) 14.557 10.263 ( -22.534 9.315 0.000) 24.383 10.386 ( -23.096 7.771 0.000) 24.369 11.385 ( -12.990 3.267 0.000) 13.394 11.532 ( -18.657 -1.538 0.000) 18.720 11.898 ( -2.782 10.103 0.000) 10.479 12.147 ( 4.182 7.496 0.000) 8.583 12.687 ( -6.920 -13.713 -0.000) 15.360 12.771 ( -1.896 -2.076 -0.000) 2.812 12.889 ( -6.183 -6.907 -0.000) 9.270 13.308 ( -17.948 -19.280 -0.000) 26.341 14.385 ( 12.829 7.102 -0.000) 14.663 14.754 ( 2.253 -1.622 -0.000) 2.776 14.960 ( -7.429 -3.472 0.000) 8.201 15.894 ( 23.373 25.881 0.000) 34.873 16.518 ( 15.397 -1.175 -0.000) 15.441 16.984 ( 13.328 -7.429 -0.000) 15.259 17.565 ( 18.688 -7.290 -0.000) 20.059 18.511 ( -10.149 2.603 0.000) 10.478 18.602 ( -5.982 -2.116 0.000) 6.345 18.812 ( -11.627 4.880 0.000) 12.609 19.787 ( -3.121 18.626 0.000) 18.886 20.525 ( -3.166 -8.622 -0.000) 9.185 20.973 ( -6.966 -16.028 -0.000) 17.476 24.223 ( 10.186 -3.024 -0.000) 10.625 24.599 ( -2.302 8.191 0.000) 8.509 24.748 ( -0.755 0.098 0.000) 0.761 25.481 ( -0.230 0.316 0.000) 0.391 25.515 ( 0.108 -0.237 -0.000) 0.260 25.530 ( 0.072 -0.794 -0.000) 0.797 25.643 ( -8.587 -4.098 0.000) 9.515 26.128 ( 2.494 -4.579 -0.000) 5.214 26.541 ( -5.597 -0.342 0.000) 5.607 26.639 ( 4.392 8.103 0.000) 9.217 26.793 ( 3.139 0.934 -0.000) 3.275 26.958 ( 3.296 -1.220 -0.000) 3.515 ======================= Grid point 106 (18/29) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( -6.124 10.187 -10.187) 15.654 1.197 ( 7.333 9.770 -9.770) 15.642 1.716 ( -0.673 -3.266 3.266) 4.668 1.921 ( 17.995 -2.454 2.454) 18.326 2.189 ( 18.637 5.012 -5.012) 19.940 2.534 ( 20.551 -12.114 12.114) 26.756 2.756 ( 12.105 -0.652 0.652) 12.140 2.831 ( 18.930 -3.441 3.441) 19.545 3.174 ( 5.627 -9.148 9.148) 14.108 3.558 ( 26.828 -3.404 3.404) 27.256 3.806 ( 18.890 1.695 -1.695) 19.041 3.991 ( 20.414 -11.313 11.313) 25.937 4.449 ( -6.760 1.901 -1.901) 7.275 4.710 ( 1.494 7.597 -7.597) 10.848 4.993 ( 9.304 -2.905 2.905) 10.170 5.041 ( -9.186 8.392 -8.392) 15.007 5.255 ( -6.845 -3.981 3.981) 8.862 5.381 ( -5.512 7.215 -7.215) 11.596 5.508 ( -5.790 2.040 -2.040) 6.469 5.522 ( -10.507 9.430 -9.430) 16.978 5.866 ( -10.227 -3.479 3.479) 11.348 6.039 ( 1.446 3.020 -3.020) 4.509 6.407 ( -7.271 1.917 -1.917) 7.760 6.510 ( -6.721 -2.029 2.029) 7.308 7.198 ( 11.980 -13.279 13.279) 22.275 7.371 ( 1.699 0.608 -0.608) 1.904 7.862 ( 9.036 1.080 -1.080) 9.164 8.211 ( -6.492 -1.352 1.352) 6.767 8.269 ( -6.006 -4.388 4.388) 8.635 8.669 ( 9.976 1.471 -1.471) 10.190 8.764 ( 17.193 9.853 -9.853) 22.130 9.287 ( 8.329 2.383 -2.383) 8.985 9.348 ( 11.735 -3.531 3.531) 12.754 9.538 ( 12.153 -3.471 3.471) 13.106 10.386 ( -24.926 4.455 -4.455) 25.710 10.394 ( -25.646 5.144 -5.144) 26.658 11.415 ( -25.108 -0.556 0.556) 25.120 11.509 ( -13.243 7.411 -7.411) 16.889 12.017 ( -6.039 6.423 -6.423) 10.908 12.190 ( 6.072 1.200 -1.200) 6.305 12.523 ( -10.902 -13.296 13.296) 21.735 12.770 ( -7.210 -1.594 1.594) 7.555 12.867 ( -1.429 -4.714 4.714) 6.819 13.156 ( -13.405 -8.118 8.118) 17.649 14.433 ( 11.494 2.986 -2.986) 12.245 14.744 ( 2.874 -1.437 1.437) 3.520 14.935 ( -6.800 -1.062 1.062) 6.964 16.108 ( 22.976 18.024 -18.024) 34.316 16.503 ( 20.462 -0.590 0.590) 20.479 16.917 ( 14.588 -8.535 8.535) 18.934 17.499 ( 21.459 -1.917 1.917) 21.629 18.525 ( -10.017 1.387 -1.387) 10.207 18.590 ( -9.232 -2.240 2.240) 9.761 18.864 ( -12.347 3.374 -3.374) 13.237 20.030 ( -4.738 10.497 -10.497) 15.582 20.274 ( -3.567 5.934 -5.934) 9.118 20.930 ( -7.710 -21.407 21.407) 31.240 24.202 ( 10.970 -1.509 1.509) 11.176 24.688 ( -1.249 3.982 -3.982) 5.768 24.718 ( -1.248 2.213 -2.213) 3.369 25.482 ( -0.454 0.391 -0.391) 0.715 25.517 ( 0.124 -0.382 0.382) 0.554 25.522 ( 0.073 -0.553 0.553) 0.786 25.619 ( -9.945 -3.886 3.886) 11.363 26.089 ( 3.523 -3.485 3.485) 6.058 26.536 ( -6.147 0.908 -0.908) 6.279 26.721 ( 4.254 4.184 -4.184) 7.287 26.790 ( 3.393 1.319 -1.319) 3.872 26.937 ( 4.132 -0.575 0.575) 4.212 ======================= Grid point 112 (19/29) ======================= q-point: (-0.50 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.84e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( 13.783 13.783 0.000) 19.491 1.537 ( 0.118 0.118 0.000) 0.167 1.580 ( 0.767 0.767 0.000) 1.084 1.927 ( 8.077 8.077 0.000) 11.423 2.286 ( 7.235 7.235 0.000) 10.231 2.787 ( 12.780 12.780 0.000) 18.073 2.867 ( 5.494 5.494 0.000) 7.770 2.904 ( 5.468 5.468 0.000) 7.732 3.440 ( -6.682 -6.682 0.000) 9.450 3.796 ( 3.389 3.389 0.000) 4.793 4.094 ( -1.501 -1.501 0.000) 2.123 4.373 ( 1.186 1.186 0.000) 1.678 4.551 ( 2.587 2.588 0.000) 3.659 4.552 ( -1.817 -1.817 -0.000) 2.570 4.739 ( 0.402 0.402 0.000) 0.568 5.092 ( 4.206 4.206 0.000) 5.948 5.143 ( 10.577 10.577 0.000) 14.958 5.170 ( 2.155 2.155 0.000) 3.048 5.319 ( -2.255 -2.255 -0.000) 3.189 5.522 ( -6.613 -6.613 0.000) 9.352 5.828 ( -2.003 -2.003 0.000) 2.833 5.907 ( -2.296 -2.296 0.000) 3.247 6.171 ( 5.321 5.321 0.000) 7.524 6.670 ( -5.994 -5.994 0.000) 8.477 7.308 ( 2.064 2.064 0.000) 2.918 7.497 ( -5.297 -5.297 0.000) 7.491 8.074 ( -2.301 -2.301 0.000) 3.255 8.157 ( -1.992 -1.992 0.000) 2.817 8.321 ( -4.709 -4.709 0.000) 6.660 8.601 ( 14.302 14.302 0.000) 20.226 8.732 ( 11.584 11.584 0.000) 16.382 9.265 ( 4.551 4.551 0.000) 6.437 9.501 ( 3.795 3.795 0.000) 5.367 9.815 ( -4.971 -4.971 0.000) 7.030 10.048 ( -4.414 -4.414 -0.000) 6.242 10.066 ( -3.236 -3.236 0.000) 4.577 11.275 ( -4.570 -4.570 0.000) 6.463 11.402 ( -14.719 -14.719 0.000) 20.815 11.799 ( 3.960 3.960 0.000) 5.600 12.123 ( 8.384 8.384 0.000) 11.856 12.712 ( -5.868 -5.868 0.000) 8.299 12.807 ( -1.014 -1.014 0.000) 1.435 12.882 ( -12.720 -12.720 0.000) 17.989 13.320 ( -18.768 -18.768 0.000) 26.541 14.426 ( 9.839 9.839 0.000) 13.915 14.780 ( 0.104 0.104 0.000) 0.147 14.933 ( -5.323 -5.323 0.000) 7.529 15.878 ( 25.337 25.337 0.000) 35.832 16.642 ( 7.292 7.292 0.000) 10.312 17.129 ( 3.958 3.958 0.000) 5.598 17.775 ( 4.171 4.171 0.000) 5.899 18.397 ( -3.388 -3.388 0.000) 4.791 18.611 ( 0.284 0.284 0.000) 0.401 18.659 ( -8.187 -8.187 -0.000) 11.579 19.620 ( 7.425 7.425 0.000) 10.501 20.565 ( -6.749 -6.749 0.000) 9.545 21.037 ( -11.296 -11.296 0.000) 15.976 24.364 ( 3.956 3.956 0.000) 5.594 24.478 ( 2.779 2.779 -0.000) 3.930 24.742 ( -0.307 -0.307 0.000) 0.434 25.477 ( -0.107 -0.107 0.000) 0.152 25.518 ( -0.121 -0.121 0.000) 0.172 25.536 ( -0.392 -0.392 0.000) 0.554 25.611 ( -6.361 -6.361 0.000) 8.995 26.185 ( -0.086 -0.086 0.000) 0.121 26.497 ( -4.115 -4.115 0.000) 5.820 26.611 ( 6.672 6.672 0.000) 9.436 26.809 ( 2.230 2.230 0.000) 3.153 26.989 ( 1.109 1.109 0.000) 1.568 ======================= Grid point 114 (20/29) ======================= q-point: (-0.38 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 1.793 21.077 4.712) 21.671 1.235 ( -0.119 -1.810 -22.790) 22.862 1.761 ( 0.941 -1.342 8.329) 8.489 2.104 ( 13.941 7.988 6.019) 17.158 2.323 ( 11.403 5.976 -7.410) 14.855 2.876 ( 12.487 1.856 1.762) 12.747 2.931 ( 12.248 -0.978 -0.895) 12.319 3.097 ( 18.342 5.940 11.817) 22.613 3.345 ( -1.292 -8.743 3.758) 9.604 3.810 ( 6.133 0.385 1.203) 6.262 3.980 ( 1.034 -6.278 -8.805) 10.864 4.335 ( 13.666 -6.369 7.073) 16.654 4.473 ( 8.382 -5.162 1.440) 9.948 4.673 ( -1.342 8.962 -4.281) 10.022 4.774 ( -6.930 7.036 -1.192) 9.947 5.079 ( -7.025 5.193 -11.746) 14.639 5.135 ( -1.594 11.829 -16.093) 20.036 5.201 ( 3.717 1.423 -1.745) 4.345 5.342 ( 2.469 1.835 2.631) 4.048 5.469 ( -4.962 -4.442 3.027) 7.316 5.840 ( -1.650 -4.219 5.933) 7.464 5.996 ( -2.473 3.734 6.335) 7.758 6.260 ( -2.863 4.461 0.886) 5.374 6.537 ( -2.362 -5.969 -3.901) 7.512 7.355 ( 1.346 2.857 0.849) 3.270 7.415 ( -0.514 -6.043 0.190) 6.068 8.030 ( 7.229 -5.103 4.099) 9.752 8.158 ( -5.272 -2.063 1.777) 5.934 8.275 ( -4.578 -6.391 4.526) 9.071 8.778 ( 15.361 10.529 -1.382) 18.674 8.823 ( 14.888 10.906 -8.833) 20.460 9.271 ( 1.923 7.999 -9.706) 12.724 9.554 ( 9.992 -1.959 4.286) 11.048 9.729 ( 2.224 -7.286 3.644) 8.444 10.016 ( -13.853 2.824 -1.863) 14.260 10.092 ( -13.242 1.559 -0.512) 13.344 11.193 ( -15.484 -9.480 2.583) 18.339 11.256 ( -15.515 -1.637 -2.015) 15.730 11.864 ( -0.145 6.836 -2.632) 7.326 12.235 ( 8.491 7.143 0.250) 11.099 12.583 ( -9.793 -14.150 2.763) 17.429 12.687 ( -15.812 -11.129 2.427) 19.487 12.894 ( -1.218 -1.834 9.992) 10.231 13.135 ( -10.860 -11.103 2.108) 15.673 14.513 ( 8.447 5.425 -2.352) 10.311 14.789 ( 0.998 -1.043 1.772) 2.285 14.881 ( -4.558 -2.265 0.073) 5.090 16.142 ( 24.515 23.614 -12.858) 36.386 16.757 ( 16.775 4.300 3.524) 17.673 17.123 ( 6.515 0.170 -3.490) 7.393 17.755 ( 12.910 1.125 -4.436) 13.698 18.407 ( -6.583 -1.340 3.918) 7.776 18.545 ( -6.991 -7.724 2.943) 10.826 18.671 ( -7.897 2.458 0.954) 8.325 19.793 ( 1.651 14.084 2.676) 14.430 20.236 ( -6.229 -6.337 -21.349) 23.124 21.069 ( -12.930 -18.518 23.679) 32.723 24.376 ( 10.860 -1.146 0.759) 10.947 24.569 ( -1.458 8.726 -0.586) 8.866 24.695 ( -0.843 -0.187 -5.590) 5.656 25.471 ( -1.105 -0.518 0.069) 1.222 25.521 ( -0.120 -0.245 0.651) 0.706 25.530 ( -0.300 -0.708 0.215) 0.798 25.564 ( -7.666 -5.668 4.490) 10.538 26.191 ( 3.360 -2.784 3.495) 5.591 26.438 ( -6.876 -1.037 -2.174) 7.285 26.709 ( 5.935 6.852 -0.525) 9.080 26.814 ( 2.838 1.743 -3.581) 4.890 26.988 ( 2.568 0.458 -0.946) 2.775 ======================= Grid point 123 (21/29) ======================= q-point: (-0.38 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 1.875 1.875 -15.380) 15.607 0.960 ( 10.878 10.878 2.626) 15.607 1.818 ( -2.545 -2.545 2.545) 4.408 2.305 ( 5.092 5.092 -11.624) 13.673 2.305 ( 9.446 9.446 -2.914) 13.673 2.996 ( 3.806 3.806 -6.176) 8.192 2.996 ( 5.386 5.386 -3.016) 8.192 3.366 ( -4.652 -4.652 4.652) 8.057 3.390 ( 5.289 5.289 -5.289) 9.161 3.861 ( -1.307 -1.307 -0.374) 1.885 3.861 ( -0.186 -0.186 1.867) 1.885 4.554 ( -0.527 -0.527 -3.757) 3.830 4.554 ( 2.329 2.329 1.955) 3.830 4.590 ( -2.112 -2.112 2.112) 3.657 4.722 ( 1.797 1.797 -1.797) 3.113 4.908 ( 8.324 8.324 -11.811) 16.676 4.908 ( 10.649 10.649 -7.162) 16.676 5.248 ( 1.431 1.431 -1.431) 2.479 5.430 ( -2.900 -2.900 -1.278) 4.296 5.430 ( -0.115 -0.115 4.293) 4.296 5.895 ( -0.048 -0.048 0.048) 0.083 6.120 ( -7.410 -7.410 -4.771) 11.514 6.120 ( 0.711 0.711 11.470) 11.514 6.518 ( 1.195 1.195 -1.195) 2.070 7.387 ( 0.108 0.108 -2.164) 2.169 7.387 ( 1.479 1.479 0.577) 2.169 8.120 ( -3.682 -3.682 0.813) 5.270 8.120 ( -1.769 -1.769 4.638) 5.270 8.290 ( -7.035 -7.035 7.035) 12.185 8.821 ( 12.815 12.815 -12.815) 22.196 9.059 ( 3.225 3.225 -20.535) 21.035 9.059 ( 14.765 14.765 2.545) 21.035 9.755 ( -6.527 -6.527 6.037) 11.030 9.755 ( -6.201 -6.201 6.691) 11.030 9.787 ( 6.636 6.636 -6.636) 11.494 10.049 ( -3.269 -3.269 3.269) 5.661 11.111 ( -8.838 -8.838 6.644) 14.155 11.111 ( -7.375 -7.375 9.570) 14.155 11.841 ( 3.151 3.151 -3.151) 5.458 12.323 ( 10.510 10.510 -10.510) 18.204 12.545 ( -14.234 -14.234 10.851) 22.869 12.545 ( -11.979 -11.979 15.362) 22.869 13.021 ( -8.134 -8.134 0.673) 11.522 13.021 ( -3.160 -3.160 10.621) 11.522 14.554 ( 5.048 5.048 -5.048) 8.744 14.829 ( -2.305 -2.305 -0.463) 3.293 14.829 ( -0.460 -0.460 3.228) 3.293 16.217 ( 20.934 20.934 -20.934) 36.259 17.026 ( 1.113 1.113 -14.774) 14.858 17.026 ( 10.220 10.220 3.440) 14.858 17.806 ( 7.809 7.809 -7.809) 13.526 18.450 ( -8.285 -8.285 1.929) 11.875 18.450 ( -4.048 -4.048 10.404) 11.875 18.645 ( -2.678 -2.678 2.678) 4.638 19.925 ( -1.052 -1.052 -12.627) 12.714 19.925 ( 8.068 8.068 5.611) 12.714 21.150 ( -19.938 -19.938 19.938) 34.533 24.518 ( 1.155 1.155 -7.642) 7.814 24.518 ( 5.479 5.479 1.008) 7.814 24.624 ( 1.550 1.550 -1.550) 2.685 25.462 ( -1.416 -1.416 1.416) 2.452 25.527 ( -0.506 -0.506 0.216) 0.748 25.527 ( -0.313 -0.313 0.603) 0.748 25.545 ( -5.834 -5.834 5.834) 10.105 26.307 ( -4.227 -4.227 -3.967) 7.175 26.307 ( 1.236 1.236 6.959) 7.175 26.777 ( 2.686 2.686 -6.273) 7.333 26.777 ( 5.077 5.077 -1.490) 7.333 27.000 ( 1.522 1.522 -1.522) 2.636 ======================= Grid point 164 (22/29) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( -3.781 -3.781 -3.781) 6.549 1.411 ( -3.709 -3.709 -3.709) 6.425 1.411 ( 7.491 7.491 7.491) 12.974 1.981 ( -0.000 -0.000 -0.000) 0.000 1.981 ( -0.000 -0.000 -0.000) 0.000 3.328 ( -0.144 -0.144 -0.144) 0.249 3.328 ( -0.141 -0.141 -0.141) 0.245 3.328 ( 0.285 0.285 0.285) 0.494 3.649 ( -0.911 -0.911 -0.911) 1.579 3.649 ( 0.451 0.451 0.451) 0.782 3.649 ( 0.460 0.460 0.460) 0.797 4.271 ( -2.483 -2.483 -2.483) 4.300 4.271 ( -2.436 -2.436 -2.436) 4.219 4.271 ( 4.918 4.918 4.918) 8.519 4.341 ( 0.000 0.000 0.000) 0.000 4.341 ( 0.000 0.000 0.000) 0.000 4.783 ( -0.000 -0.000 -0.000) 0.000 5.585 ( -1.227 -1.227 -1.227) 2.125 5.585 ( -1.204 -1.204 -1.204) 2.085 5.585 ( 2.431 2.431 2.431) 4.210 5.671 ( 0.000 0.000 0.000) 0.000 6.392 ( -0.204 -0.204 -0.204) 0.353 6.392 ( 0.101 0.101 0.101) 0.175 6.392 ( 0.103 0.103 0.103) 0.178 7.618 ( -5.486 -5.486 -5.486) 9.501 7.618 ( -5.381 -5.381 -5.381) 9.321 7.618 ( 10.867 10.867 10.867) 18.822 8.259 ( -0.000 -0.000 -0.000) 0.000 8.259 ( -0.000 -0.000 -0.000) 0.000 8.783 ( -0.000 -0.000 -0.000) 0.000 8.920 ( -6.432 -6.432 -6.432) 11.141 8.920 ( -6.310 -6.310 -6.310) 10.930 8.920 ( 12.743 12.743 12.743) 22.071 10.124 ( -2.525 -2.525 -2.525) 4.374 10.124 ( -2.477 -2.477 -2.477) 4.290 10.124 ( 5.002 5.002 5.002) 8.664 11.463 ( -3.345 -3.345 -3.345) 5.793 11.463 ( -3.281 -3.281 -3.281) 5.683 11.463 ( 6.626 6.626 6.626) 11.477 11.616 ( -0.000 -0.000 -0.000) 0.000 12.953 ( -0.000 -0.000 -0.000) 0.000 12.953 ( -0.000 -0.000 -0.000) 0.000 13.790 ( -5.365 -5.365 -5.365) 9.293 13.790 ( -5.263 -5.263 -5.263) 9.116 13.790 ( 10.628 10.628 10.628) 18.409 15.050 ( -2.933 -2.933 -2.933) 5.080 15.050 ( -2.877 -2.877 -2.877) 4.983 15.050 ( 5.810 5.810 5.810) 10.063 16.990 ( -5.372 -5.372 -5.372) 9.304 16.990 ( -5.270 -5.270 -5.270) 9.127 16.990 ( 10.641 10.641 10.641) 18.431 18.846 ( -2.338 -2.338 -2.338) 4.050 18.846 ( 1.158 1.158 1.158) 2.006 18.846 ( 1.180 1.180 1.180) 2.044 19.558 ( -0.000 -0.000 -0.000) 0.000 19.558 ( -0.000 -0.000 -0.000) 0.000 22.143 ( -0.000 -0.000 -0.000) 0.000 24.435 ( -1.689 -1.689 -1.689) 2.925 24.435 ( -1.657 -1.657 -1.657) 2.870 24.435 ( 3.346 3.346 3.346) 5.795 25.454 ( -0.000 -0.000 -0.000) 0.000 25.550 ( -0.000 -0.000 -0.000) 0.000 25.550 ( -0.000 -0.000 -0.000) 0.000 26.176 ( -6.798 -6.798 -6.798) 11.775 26.176 ( 3.366 3.366 3.366) 5.831 26.176 ( 3.432 3.432 3.432) 5.944 26.720 ( -1.417 -1.417 -1.417) 2.454 26.720 ( -1.390 -1.390 -1.390) 2.407 26.720 ( 2.807 2.807 2.807) 4.861 ======================= Grid point 171 (23/29) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.84e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( 9.336 -0.000 -0.000) 9.336 1.380 ( 9.336 -0.000 -0.000) 9.336 1.596 ( -18.173 0.000 0.000) 18.173 1.919 ( 22.954 -0.000 -0.000) 22.954 2.293 ( 24.357 -0.000 -0.000) 24.357 2.293 ( 24.357 -0.000 -0.000) 24.357 2.787 ( 19.571 -0.000 -0.000) 19.571 2.787 ( 19.571 -0.000 -0.000) 19.571 2.970 ( 3.493 -0.000 -0.000) 3.493 3.503 ( 27.909 -0.000 -0.000) 27.909 3.841 ( 23.349 -0.000 -0.000) 23.349 3.841 ( 23.349 -0.000 -0.000) 23.349 4.473 ( -11.764 0.000 0.000) 11.764 4.839 ( 2.906 -0.000 -0.000) 2.906 4.956 ( 10.423 -0.000 -0.000) 10.423 5.172 ( -8.291 0.000 0.000) 8.291 5.172 ( -8.291 0.000 0.000) 8.291 5.365 ( -12.062 0.000 0.000) 12.062 5.656 ( -1.096 0.000 0.000) 1.096 5.656 ( -1.096 0.000 0.000) 1.096 5.802 ( -21.936 0.000 0.000) 21.936 6.140 ( 1.649 -0.000 -0.000) 1.649 6.440 ( -8.443 0.000 0.000) 8.443 6.440 ( -8.443 0.000 0.000) 8.443 6.980 ( 18.603 -0.000 -0.000) 18.603 7.382 ( 3.684 -0.000 -0.000) 3.684 7.900 ( 8.909 -0.000 -0.000) 8.909 8.188 ( -7.630 0.000 0.000) 7.630 8.188 ( -7.630 0.000 0.000) 7.630 8.697 ( 11.382 -0.000 -0.000) 11.382 8.918 ( 18.032 -0.000 -0.000) 18.032 9.290 ( 10.703 -0.000 -0.000) 10.703 9.290 ( 10.703 -0.000 -0.000) 10.703 9.508 ( 13.855 -0.000 -0.000) 13.855 10.467 ( -27.340 0.000 0.000) 27.340 10.467 ( -27.340 0.000 0.000) 27.340 11.415 ( -37.012 0.000 0.000) 37.012 11.660 ( -16.885 0.000 0.000) 16.885 12.135 ( -0.049 0.000 0.000) 0.049 12.135 ( -0.049 0.000 0.000) 0.049 12.280 ( -10.696 0.000 0.000) 10.696 12.800 ( -0.563 0.000 0.000) 0.563 12.800 ( -0.563 0.000 0.000) 0.563 13.015 ( -13.142 0.000 0.000) 13.142 14.473 ( 10.304 -0.000 -0.000) 10.304 14.725 ( 3.570 -0.000 -0.000) 3.570 14.921 ( -6.238 0.000 0.000) 6.238 16.498 ( 21.320 -0.000 -0.000) 21.320 16.498 ( 21.320 -0.000 -0.000) 21.320 16.664 ( 21.297 -0.000 -0.000) 21.297 17.463 ( 23.255 -0.000 -0.000) 23.255 18.552 ( -11.307 0.000 0.000) 11.307 18.552 ( -11.307 0.000 0.000) 11.307 18.932 ( -13.067 0.000 0.000) 13.067 20.356 ( -4.204 0.000 0.000) 4.204 20.356 ( -4.204 0.000 0.000) 4.204 20.435 ( -9.997 0.000 0.000) 9.997 24.181 ( 11.660 -0.000 -0.000) 11.660 24.750 ( -1.070 0.000 0.000) 1.070 24.750 ( -1.070 0.000 0.000) 1.070 25.488 ( -1.725 0.000 0.000) 1.725 25.511 ( 0.171 -0.000 -0.000) 0.171 25.511 ( 0.171 -0.000 -0.000) 0.171 25.566 ( -9.375 0.000 0.000) 9.375 26.032 ( 3.780 -0.000 -0.000) 3.780 26.546 ( -6.455 0.000 0.000) 6.455 26.810 ( 4.452 -0.000 -0.000) 4.452 26.810 ( 4.452 -0.000 -0.000) 4.452 26.902 ( 3.544 -0.000 -0.000) 3.544 ======================= Grid point 180 (24/29) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( -1.332 24.955 0.000) 24.990 1.465 ( 0.926 -2.642 -0.000) 2.800 1.572 ( -2.723 -5.313 -0.000) 5.970 2.194 ( 23.851 9.501 -0.000) 25.674 2.511 ( 16.617 10.674 -0.000) 19.750 2.733 ( 21.808 -12.843 -0.000) 25.308 2.999 ( 14.977 -0.609 -0.000) 14.989 3.061 ( 21.672 4.644 -0.000) 22.164 3.170 ( 7.387 -10.085 -0.000) 12.501 3.767 ( 6.145 -5.256 -0.000) 8.086 4.052 ( 9.309 6.583 -0.000) 11.401 4.182 ( 17.838 -5.746 -0.000) 18.741 4.385 ( 0.649 -5.672 -0.000) 5.709 4.828 ( -0.031 7.818 0.000) 7.818 4.924 ( -10.340 12.801 0.000) 16.455 5.126 ( -6.919 -6.794 0.000) 9.696 5.157 ( 8.704 -2.243 -0.000) 8.988 5.253 ( -12.379 -7.837 0.000) 14.651 5.451 ( -3.751 9.691 0.000) 10.392 5.535 ( -3.616 9.628 0.000) 10.285 5.692 ( -4.320 -7.010 -0.000) 8.234 6.095 ( 0.994 11.331 0.000) 11.375 6.329 ( -1.586 4.441 0.000) 4.716 6.446 ( -2.826 -8.945 -0.000) 9.380 7.267 ( 10.483 -8.418 -0.000) 13.445 7.421 ( 4.127 2.833 -0.000) 5.005 7.991 ( 6.434 1.846 -0.000) 6.693 8.108 ( -6.280 -2.449 0.000) 6.741 8.152 ( -4.872 -6.676 -0.000) 8.265 8.879 ( 18.960 4.372 -0.000) 19.458 9.045 ( 11.936 9.158 -0.000) 15.044 9.400 ( 5.494 1.718 -0.000) 5.756 9.460 ( 5.955 -6.128 -0.000) 8.545 9.677 ( 9.754 2.318 -0.000) 10.026 10.079 ( -17.751 7.078 0.000) 19.110 10.143 ( -17.626 0.422 0.000) 17.631 11.004 ( -29.017 -10.961 0.000) 31.018 11.315 ( -22.908 4.874 0.000) 23.421 11.996 ( -3.240 9.140 0.000) 9.697 12.189 ( -2.189 -6.606 -0.000) 6.959 12.302 ( -10.310 -17.353 -0.000) 20.185 12.711 ( -3.745 6.174 0.000) 7.221 12.796 ( -0.869 -0.455 0.000) 0.981 12.982 ( -5.767 -9.548 -0.000) 11.154 14.579 ( 7.749 2.271 -0.000) 8.076 14.767 ( 1.755 -0.623 -0.000) 1.862 14.860 ( -3.775 -0.750 0.000) 3.849 16.578 ( 24.479 22.746 -0.000) 33.416 16.779 ( 20.108 2.547 -0.000) 20.269 17.074 ( 15.958 -8.985 -0.000) 18.313 17.761 ( 17.573 -1.770 -0.000) 17.661 18.395 ( -10.043 1.144 0.000) 10.108 18.435 ( -9.224 -4.526 0.000) 10.275 18.723 ( -11.507 3.888 0.000) 12.146 20.004 ( -4.587 19.194 0.000) 19.735 20.330 ( -7.572 -7.336 0.000) 10.543 20.577 ( -11.592 -20.795 -0.000) 23.808 24.355 ( 12.362 -0.900 -0.000) 12.395 24.686 ( -1.136 6.800 0.000) 6.894 24.737 ( -0.834 -0.086 0.000) 0.839 25.424 ( -8.694 -3.620 0.000) 9.418 25.507 ( -1.033 -0.151 0.000) 1.044 25.513 ( -0.054 -0.159 -0.000) 0.168 25.520 ( -0.349 -0.715 -0.000) 0.796 26.115 ( 4.050 -3.534 -0.000) 5.375 26.444 ( -7.909 0.068 0.000) 7.910 26.815 ( 5.228 6.719 0.000) 8.513 26.865 ( 4.475 1.323 -0.000) 4.666 26.974 ( 2.503 -2.358 -0.000) 3.439 ======================= Grid point 187 (25/29) ======================= q-point: (-0.50 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.84e-04 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 15.817 15.817 0.000) 22.369 1.488 ( -2.741 -2.741 0.000) 3.877 1.589 ( -1.821 -1.821 0.000) 2.576 2.291 ( 18.348 18.348 0.000) 25.948 2.533 ( 10.426 10.426 0.000) 14.744 3.074 ( 4.831 4.831 -0.000) 6.832 3.089 ( 10.652 10.652 0.000) 15.064 3.210 ( 16.503 16.503 0.000) 23.339 3.262 ( -4.678 -4.678 0.000) 6.615 3.848 ( 1.499 1.499 0.000) 2.121 4.015 ( -4.415 -4.415 0.000) 6.243 4.448 ( 3.199 3.199 0.000) 4.524 4.562 ( 2.148 2.148 0.000) 3.038 4.606 ( 0.174 0.174 -0.000) 0.246 4.704 ( -1.770 -1.770 -0.000) 2.503 5.071 ( -6.357 -6.357 0.000) 8.990 5.225 ( -8.394 -8.394 0.000) 11.871 5.251 ( 0.233 0.233 0.000) 0.329 5.396 ( 4.502 4.502 0.000) 6.366 5.418 ( 4.746 4.746 0.000) 6.712 5.835 ( 2.204 2.204 -0.000) 3.117 5.908 ( 5.600 5.600 0.000) 7.920 6.288 ( 3.441 3.441 0.000) 4.867 6.505 ( -4.638 -4.637 0.000) 6.558 7.400 ( 4.757 4.757 0.000) 6.727 7.427 ( 0.799 0.799 0.000) 1.130 8.037 ( -0.716 -0.716 0.000) 1.012 8.080 ( -3.428 -3.428 0.000) 4.848 8.173 ( -5.533 -5.533 0.000) 7.825 8.993 ( 12.808 12.808 0.000) 18.113 9.087 ( 13.385 13.385 0.000) 18.929 9.399 ( 3.285 3.285 0.000) 4.645 9.592 ( -10.236 -10.236 0.000) 14.476 9.611 ( 4.141 4.141 0.000) 5.857 9.982 ( -1.644 -1.644 -0.000) 2.325 9.983 ( 0.307 0.307 0.000) 0.434 10.932 ( -18.838 -18.838 0.000) 26.641 11.057 ( -12.080 -12.080 0.000) 17.083 11.903 ( 2.945 2.945 0.000) 4.165 12.220 ( -3.459 -3.459 0.000) 4.891 12.370 ( -18.710 -18.710 0.000) 26.460 12.624 ( 2.158 2.158 0.000) 3.051 12.792 ( -0.110 -0.110 0.000) 0.155 13.016 ( -6.879 -6.879 0.000) 9.729 14.618 ( 4.968 4.968 0.000) 7.026 14.785 ( 0.226 0.226 0.000) 0.319 14.837 ( -2.107 -2.107 0.000) 2.980 16.590 ( 24.966 24.966 0.000) 35.307 16.912 ( 11.810 11.810 0.000) 16.702 17.249 ( 4.405 4.405 0.000) 6.229 17.924 ( 6.183 6.183 -0.000) 8.744 18.292 ( -3.993 -3.993 0.000) 5.647 18.420 ( -8.556 -8.556 0.000) 12.099 18.592 ( -1.827 -1.827 0.000) 2.584 19.824 ( 6.764 6.764 0.000) 9.565 20.331 ( -9.409 -9.409 0.000) 13.306 20.641 ( -16.392 -16.392 0.000) 23.182 24.504 ( 5.827 5.827 0.000) 8.240 24.572 ( 3.828 3.828 0.000) 5.413 24.731 ( -0.431 -0.431 0.000) 0.609 25.388 ( -7.067 -7.067 0.000) 9.994 25.502 ( -0.225 -0.225 0.000) 0.319 25.514 ( -0.165 -0.165 0.000) 0.233 25.523 ( -0.487 -0.487 0.000) 0.689 26.190 ( 0.344 0.344 0.000) 0.487 26.368 ( -4.878 -4.878 0.000) 6.898 26.802 ( 6.555 6.555 0.000) 9.270 26.887 ( 3.175 3.175 0.000) 4.490 27.009 ( 0.198 0.198 0.000) 0.281 ======================= Grid point 189 (26/29) ======================= q-point: (-0.38 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.84e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 8.483 8.492 -8.492) 14.704 1.288 ( -0.232 10.303 -10.303) 14.573 1.660 ( -4.414 -8.491 8.491) 12.794 2.474 ( 21.473 8.161 -8.161) 24.378 2.596 ( 10.673 11.461 -11.461) 19.407 3.052 ( 15.340 -3.663 3.663) 16.191 3.130 ( 8.613 0.143 -0.143) 8.616 3.254 ( 2.237 1.894 -1.894) 3.490 3.438 ( 22.478 -0.138 0.138) 22.479 3.814 ( 0.347 -4.029 4.029) 5.709 3.962 ( -6.760 8.417 -8.417) 13.689 4.448 ( 12.984 -5.017 5.017) 14.796 4.503 ( 6.003 -3.861 3.861) 8.115 4.691 ( -9.666 5.548 -5.548) 12.450 4.751 ( -7.781 2.644 -2.644) 8.633 5.002 ( -8.088 -1.500 1.500) 8.362 5.077 ( -13.650 -1.830 1.830) 13.894 5.264 ( 6.276 -0.681 0.681) 6.349 5.441 ( -0.743 3.021 -3.021) 4.337 5.443 ( -2.069 2.665 -2.665) 4.300 5.820 ( 12.787 -5.057 5.057) 14.651 6.086 ( 3.218 5.738 -5.738) 8.729 6.238 ( -3.388 6.663 -6.663) 10.014 6.490 ( 1.700 -3.679 3.679) 5.473 7.411 ( 7.626 -0.136 0.136) 7.628 7.456 ( 4.213 3.926 -3.926) 6.969 8.036 ( 0.431 -1.891 1.891) 2.709 8.064 ( -3.594 -2.455 2.455) 4.997 8.126 ( -5.000 -4.310 4.310) 7.883 9.091 ( 5.746 7.055 -7.055) 11.514 9.162 ( 23.107 3.808 -3.808) 23.726 9.397 ( -2.243 5.068 -5.068) 7.511 9.518 ( -2.582 -8.456 8.456) 12.234 9.684 ( -5.049 5.267 -5.267) 8.998 9.956 ( -1.203 3.963 -3.963) 5.732 10.000 ( 1.116 -0.178 0.178) 1.144 10.776 ( -16.090 -14.698 14.698) 26.286 10.976 ( -24.491 -2.287 2.287) 24.704 11.929 ( -1.050 3.546 -3.546) 5.124 12.201 ( -7.727 -10.267 10.267) 16.448 12.225 ( -10.648 -8.722 8.722) 16.295 12.608 ( 2.336 8.687 -8.687) 12.505 12.856 ( 0.359 -4.311 4.311) 6.107 12.938 ( -5.487 -3.485 3.485) 7.375 14.652 ( 4.986 2.230 -2.230) 5.900 14.789 ( 0.850 -0.739 0.739) 1.347 14.821 ( -2.297 -0.176 0.176) 2.310 16.752 ( 21.993 17.452 -17.452) 33.058 17.062 ( 18.411 1.366 -1.366) 18.512 17.231 ( 6.456 3.203 -3.203) 7.886 17.951 ( 10.896 2.127 -2.127) 11.304 18.294 ( -6.242 -2.548 2.548) 7.207 18.338 ( -8.880 -3.905 3.905) 10.458 18.593 ( -6.066 -0.526 0.526) 6.111 19.954 ( 0.966 3.779 -3.779) 5.430 20.101 ( -7.697 4.511 -4.511) 9.997 20.597 ( -15.645 -19.245 19.245) 31.393 24.524 ( 11.388 -0.284 0.284) 11.395 24.661 ( -0.674 4.332 -4.332) 6.163 24.687 ( -0.850 2.415 -2.415) 3.519 25.339 ( -7.864 -4.736 4.736) 10.330 25.501 ( -0.008 0.164 -0.164) 0.232 25.515 ( -0.154 -0.304 0.304) 0.457 25.518 ( -0.354 -0.318 0.318) 0.572 26.196 ( 3.624 -3.406 3.406) 6.028 26.329 ( -7.879 0.429 -0.429) 7.903 26.865 ( 5.416 3.420 -3.420) 7.262 26.893 ( 3.469 3.083 -3.083) 5.571 27.009 ( 1.071 -0.811 0.811) 1.569 ======================= Grid point 258 (27/29) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.84e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( 0.183 -0.000 -0.000) 0.183 1.435 ( -2.056 0.000 0.000) 2.056 1.435 ( -2.056 0.000 0.000) 2.056 2.693 ( 30.736 -0.000 -0.000) 30.736 2.876 ( 16.282 -0.000 -0.000) 16.282 2.876 ( 16.282 -0.000 -0.000) 16.282 2.947 ( 0.026 -0.000 -0.000) 0.026 3.441 ( 25.190 -0.000 -0.000) 25.190 3.441 ( 25.190 -0.000 -0.000) 25.190 3.674 ( -10.060 0.000 0.000) 10.060 4.171 ( -11.032 0.000 0.000) 11.032 4.368 ( 13.662 -0.000 -0.000) 13.662 4.368 ( 13.662 -0.000 -0.000) 13.662 4.835 ( -11.372 0.000 0.000) 11.372 4.906 ( -19.190 0.000 0.000) 19.190 4.909 ( -10.950 0.000 0.000) 10.950 4.909 ( -10.950 0.000 0.000) 10.950 5.248 ( 6.030 -0.000 -0.000) 6.030 5.500 ( -8.418 0.000 0.000) 8.418 5.500 ( -8.418 0.000 0.000) 8.418 5.735 ( 21.897 -0.000 -0.000) 21.897 6.264 ( 4.940 -0.000 -0.000) 4.940 6.357 ( 1.682 -0.000 -0.000) 1.682 6.357 ( 1.682 -0.000 -0.000) 1.682 7.397 ( 14.365 -0.000 -0.000) 14.365 7.528 ( 7.230 -0.000 -0.000) 7.230 8.017 ( -4.051 0.000 0.000) 4.051 8.017 ( -4.051 0.000 0.000) 4.051 8.068 ( -0.318 0.000 0.000) 0.318 9.213 ( 2.462 -0.000 -0.000) 2.462 9.232 ( 27.182 -0.000 -0.000) 27.182 9.373 ( -8.731 0.000 0.000) 8.731 9.373 ( -8.731 0.000 0.000) 8.731 9.903 ( 13.918 -0.000 -0.000) 13.918 10.006 ( -1.950 0.000 0.000) 1.950 10.006 ( -1.950 0.000 0.000) 1.950 10.481 ( -27.986 0.000 0.000) 27.986 10.957 ( -31.681 0.000 0.000) 31.681 12.044 ( -6.508 0.000 0.000) 6.508 12.045 ( -5.464 0.000 0.000) 5.464 12.045 ( -5.464 0.000 0.000) 5.464 12.794 ( 0.447 -0.000 -0.000) 0.447 12.794 ( 0.447 -0.000 -0.000) 0.447 12.827 ( -2.296 0.000 0.000) 2.296 14.681 ( 5.092 -0.000 -0.000) 5.092 14.781 ( 0.955 -0.000 -0.000) 0.955 14.819 ( -1.952 0.000 0.000) 1.952 17.084 ( 19.490 -0.000 -0.000) 19.490 17.084 ( 19.490 -0.000 -0.000) 19.490 17.193 ( 14.949 -0.000 -0.000) 14.949 17.962 ( 12.751 -0.000 -0.000) 12.751 18.276 ( -8.431 0.000 0.000) 8.431 18.276 ( -8.431 0.000 0.000) 8.431 18.598 ( -9.499 0.000 0.000) 9.499 20.159 ( -9.018 0.000 0.000) 9.018 20.164 ( -8.436 0.000 0.000) 8.436 20.164 ( -8.436 0.000 0.000) 8.436 24.518 ( 11.815 -0.000 -0.000) 11.815 24.725 ( -0.649 0.000 0.000) 0.649 24.725 ( -0.649 0.000 0.000) 0.649 25.269 ( -8.437 0.000 0.000) 8.437 25.507 ( 0.008 -0.000 -0.000) 0.008 25.511 ( -0.115 0.000 0.000) 0.115 25.511 ( -0.115 0.000 0.000) 0.115 26.145 ( 3.773 -0.000 -0.000) 3.773 26.334 ( -7.998 0.000 0.000) 7.998 26.936 ( 4.091 -0.000 -0.000) 4.091 26.936 ( 4.091 -0.000 -0.000) 4.091 26.975 ( 1.710 -0.000 -0.000) 1.710 ======================= Grid point 267 (28/29) ======================= q-point: (-0.50 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.84e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 8.975 8.975 0.000) 12.693 1.420 ( -1.955 -1.955 0.000) 2.765 1.478 ( -5.128 -5.128 0.000) 7.252 2.843 ( 19.372 19.372 -0.000) 27.396 2.848 ( 12.336 12.336 0.000) 17.445 3.094 ( -0.406 -0.406 0.000) 0.574 3.245 ( 0.863 0.863 0.000) 1.221 3.345 ( 4.733 4.733 0.000) 6.694 3.646 ( 14.591 14.591 0.000) 20.635 3.894 ( -2.631 -2.631 0.000) 3.721 3.901 ( 1.457 1.457 -0.000) 2.061 4.516 ( 2.221 2.221 0.000) 3.142 4.556 ( -1.633 -1.633 -0.000) 2.310 4.629 ( 1.760 1.760 0.000) 2.489 4.656 ( -3.126 -3.126 -0.000) 4.420 4.848 ( -9.300 -9.300 -0.000) 13.152 4.873 ( -12.893 -12.893 0.000) 18.234 5.331 ( 2.528 2.528 0.000) 3.576 5.397 ( -1.988 -1.988 -0.000) 2.812 5.423 ( -2.982 -2.982 0.000) 4.217 5.945 ( 4.766 4.766 0.000) 6.740 6.214 ( 12.397 12.397 0.000) 17.532 6.370 ( 2.408 2.408 0.000) 3.406 6.432 ( -1.522 -1.522 0.000) 2.152 7.542 ( 6.963 6.963 0.000) 9.848 7.565 ( 6.837 6.837 -0.000) 9.669 7.996 ( -2.221 -2.221 0.000) 3.141 8.014 ( -1.434 -1.434 0.000) 2.028 8.037 ( -4.209 -4.209 0.000) 5.952 9.169 ( 1.092 1.092 0.000) 1.544 9.290 ( -7.429 -7.429 0.000) 10.506 9.320 ( -7.901 -7.901 0.000) 11.174 9.551 ( 16.715 16.715 0.000) 23.638 9.787 ( 8.750 8.750 -0.000) 12.374 10.008 ( 2.599 2.599 0.000) 3.675 10.061 ( 4.294 4.294 0.000) 6.072 10.438 ( -16.230 -16.230 0.000) 22.953 10.612 ( -19.460 -19.460 0.000) 27.520 11.947 ( 0.425 0.425 0.000) 0.601 12.025 ( -6.649 -6.649 0.000) 9.403 12.046 ( -6.498 -6.498 0.000) 9.189 12.743 ( 4.252 4.252 0.000) 6.013 12.798 ( 0.412 0.412 0.000) 0.583 12.865 ( -4.134 -4.134 0.000) 5.847 14.717 ( 2.381 2.381 0.000) 3.367 14.791 ( 0.190 0.190 0.000) 0.268 14.802 ( -0.658 -0.658 -0.000) 0.931 17.168 ( 16.060 16.060 0.000) 22.712 17.234 ( 10.488 10.488 0.000) 14.832 17.354 ( 3.029 3.029 0.000) 4.283 18.076 ( 4.343 4.343 -0.000) 6.141 18.190 ( -3.233 -3.233 0.000) 4.572 18.220 ( -5.621 -5.621 0.000) 7.950 18.520 ( -2.935 -2.935 0.000) 4.150 19.969 ( 3.661 3.661 0.000) 5.178 20.107 ( -6.190 -6.190 0.000) 8.755 20.217 ( -13.079 -13.079 0.000) 18.497 24.652 ( 4.393 4.393 0.000) 6.212 24.670 ( 3.011 3.011 0.000) 4.258 24.721 ( -0.305 -0.305 0.000) 0.431 25.211 ( -5.187 -5.187 0.000) 7.336 25.506 ( 0.212 0.212 0.000) 0.300 25.510 ( -0.101 -0.101 0.000) 0.144 25.513 ( -0.271 -0.271 0.000) 0.383 26.199 ( 0.240 0.240 0.000) 0.340 26.251 ( -3.371 -3.371 -0.000) 4.767 26.946 ( 3.737 3.737 0.000) 5.285 26.965 ( 2.238 2.238 0.000) 3.165 27.004 ( -0.373 -0.373 0.000) 0.527 ======================= Grid point 348 (29/29) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.84e-04 Number of triplets: 19 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( 0.000 0.000 0.000) 0.000 1.392 ( 0.000 0.000 0.000) 0.000 1.392 ( 0.000 0.000 0.000) 0.000 3.110 ( 0.000 0.000 0.000) 0.000 3.110 ( 0.000 0.000 0.000) 0.000 3.110 ( 0.000 0.000 0.000) 0.000 3.304 ( -0.000 -0.000 -0.000) 0.000 3.304 ( 0.000 0.000 0.000) 0.000 3.893 ( 0.000 0.000 0.000) 0.000 3.893 ( 0.000 0.000 0.000) 0.000 3.893 ( 0.000 0.000 0.000) 0.000 4.577 ( -0.000 -0.000 -0.000) 0.000 4.577 ( -0.000 -0.000 -0.000) 0.000 4.577 ( 0.000 0.000 0.000) 0.000 4.646 ( 0.000 0.000 0.000) 0.000 4.646 ( 0.000 0.000 0.000) 0.000 4.646 ( 0.000 0.000 0.000) 0.000 5.367 ( 0.000 0.000 0.000) 0.000 5.367 ( 0.000 0.000 0.000) 0.000 5.367 ( 0.000 0.000 0.000) 0.000 6.025 ( 0.000 0.000 0.000) 0.000 6.405 ( 0.000 0.000 0.000) 0.000 6.405 ( 0.000 0.000 0.000) 0.000 6.405 ( 0.000 0.000 0.000) 0.000 7.688 ( 0.000 0.000 0.000) 0.000 7.688 ( 0.000 0.000 0.000) 0.000 7.969 ( 0.000 0.000 0.000) 0.000 7.969 ( 0.000 0.000 0.000) 0.000 7.969 ( 0.000 0.000 0.000) 0.000 9.164 ( 0.000 0.000 0.000) 0.000 9.164 ( 0.000 0.000 0.000) 0.000 9.164 ( 0.000 0.000 0.000) 0.000 10.055 ( 0.000 0.000 0.000) 0.000 10.055 ( 0.000 0.000 0.000) 0.000 10.055 ( 0.000 0.000 0.000) 0.000 10.073 ( -0.000 -0.000 -0.000) 0.000 10.073 ( -0.000 -0.000 -0.000) 0.000 10.134 ( 0.000 0.000 0.000) 0.000 11.947 ( 0.000 0.000 0.000) 0.000 11.947 ( 0.000 0.000 0.000) 0.000 11.947 ( 0.000 0.000 0.000) 0.000 12.805 ( 0.000 0.000 0.000) 0.000 12.805 ( 0.000 0.000 0.000) 0.000 12.805 ( 0.000 0.000 0.000) 0.000 14.750 ( 0.000 0.000 0.000) 0.000 14.794 ( 0.000 0.000 0.000) 0.000 14.794 ( 0.000 0.000 0.000) 0.000 17.399 ( 0.000 0.000 0.000) 0.000 17.399 ( 0.000 0.000 0.000) 0.000 17.399 ( 0.000 0.000 0.000) 0.000 18.139 ( 0.000 0.000 0.000) 0.000 18.139 ( 0.000 0.000 0.000) 0.000 18.139 ( 0.000 0.000 0.000) 0.000 18.472 ( -0.000 -0.000 -0.000) 0.000 20.020 ( 0.000 0.000 0.000) 0.000 20.020 ( 0.000 0.000 0.000) 0.000 20.020 ( 0.000 0.000 0.000) 0.000 24.716 ( 0.000 0.000 0.000) 0.000 24.716 ( 0.000 0.000 0.000) 0.000 24.716 ( 0.000 0.000 0.000) 0.000 25.134 ( 0.000 0.000 0.000) 0.000 25.509 ( 0.000 0.000 0.000) 0.000 25.509 ( 0.000 0.000 0.000) 0.000 25.509 ( 0.000 0.000 0.000) 0.000 26.202 ( 0.000 0.000 0.000) 0.000 26.202 ( 0.000 0.000 0.000) 0.000 26.998 ( 0.000 0.000 0.000) 0.000 26.998 ( 0.000 0.000 0.000) 0.000 26.998 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/35328 10.0 13.360 13.360 13.360 0.000 -0.000 -0.000 3/35328 20.0 7.445 7.445 7.445 0.000 -0.000 -0.000 3/35328 30.0 5.332 5.332 5.332 0.000 -0.000 -0.000 3/35328 40.0 4.387 4.387 4.387 0.000 -0.000 -0.000 3/35328 50.0 3.831 3.831 3.831 0.000 -0.000 -0.000 3/35328 60.0 3.447 3.447 3.447 0.000 -0.000 -0.000 3/35328 70.0 3.157 3.157 3.157 0.000 -0.000 -0.000 3/35328 80.0 2.926 2.926 2.926 0.000 -0.000 -0.000 3/35328 90.0 2.735 2.735 2.735 0.000 -0.000 -0.000 3/35328 100.0 2.573 2.573 2.573 0.000 -0.000 -0.000 3/35328 110.0 2.432 2.432 2.432 0.000 -0.000 -0.000 3/35328 120.0 2.308 2.308 2.308 0.000 -0.000 -0.000 3/35328 130.0 2.197 2.197 2.197 0.000 -0.000 -0.000 3/35328 140.0 2.098 2.098 2.098 0.000 -0.000 -0.000 3/35328 150.0 2.007 2.007 2.007 0.000 -0.000 -0.000 3/35328 160.0 1.925 1.925 1.925 0.000 -0.000 -0.000 3/35328 170.0 1.849 1.849 1.849 0.000 -0.000 -0.000 3/35328 180.0 1.779 1.779 1.779 0.000 -0.000 -0.000 3/35328 190.0 1.714 1.714 1.714 0.000 -0.000 -0.000 3/35328 200.0 1.654 1.654 1.654 0.000 -0.000 -0.000 3/35328 210.0 1.597 1.597 1.597 0.000 -0.000 -0.000 3/35328 220.0 1.545 1.545 1.545 0.000 -0.000 -0.000 3/35328 230.0 1.495 1.495 1.495 0.000 -0.000 -0.000 3/35328 240.0 1.448 1.448 1.448 0.000 -0.000 -0.000 3/35328 250.0 1.404 1.404 1.404 0.000 -0.000 -0.000 3/35328 260.0 1.363 1.363 1.363 0.000 -0.000 -0.000 3/35328 270.0 1.324 1.324 1.324 0.000 -0.000 -0.000 3/35328 280.0 1.287 1.287 1.287 0.000 -0.000 -0.000 3/35328 290.0 1.251 1.251 1.251 0.000 -0.000 -0.000 3/35328 300.0 1.218 1.218 1.218 0.000 -0.000 -0.000 3/35328 310.0 1.186 1.186 1.186 0.000 -0.000 -0.000 3/35328 320.0 1.156 1.156 1.156 0.000 -0.000 -0.000 3/35328 330.0 1.127 1.127 1.127 0.000 -0.000 -0.000 3/35328 340.0 1.099 1.099 1.099 0.000 -0.000 -0.000 3/35328 350.0 1.073 1.073 1.073 0.000 -0.000 -0.000 3/35328 360.0 1.048 1.048 1.048 0.000 -0.000 -0.000 3/35328 370.0 1.023 1.023 1.023 0.000 -0.000 -0.000 3/35328 380.0 1.000 1.000 1.000 0.000 -0.000 -0.000 3/35328 390.0 0.978 0.978 0.978 0.000 -0.000 -0.000 3/35328 400.0 0.957 0.957 0.957 0.000 -0.000 -0.000 3/35328 410.0 0.937 0.937 0.937 0.000 -0.000 -0.000 3/35328 420.0 0.917 0.917 0.917 0.000 -0.000 -0.000 3/35328 430.0 0.898 0.898 0.898 0.000 -0.000 -0.000 3/35328 440.0 0.880 0.880 0.880 0.000 -0.000 -0.000 3/35328 450.0 0.863 0.863 0.863 0.000 -0.000 -0.000 3/35328 460.0 0.846 0.846 0.846 0.000 -0.000 -0.000 3/35328 470.0 0.830 0.830 0.830 0.000 -0.000 -0.000 3/35328 480.0 0.815 0.815 0.815 0.000 -0.000 -0.000 3/35328 490.0 0.800 0.800 0.800 0.000 -0.000 -0.000 3/35328 500.0 0.785 0.785 0.785 0.000 -0.000 -0.000 3/35328 510.0 0.771 0.771 0.771 0.000 -0.000 -0.000 3/35328 520.0 0.758 0.758 0.758 0.000 -0.000 -0.000 3/35328 530.0 0.744 0.744 0.744 0.000 -0.000 -0.000 3/35328 540.0 0.732 0.732 0.732 0.000 -0.000 -0.000 3/35328 550.0 0.720 0.720 0.720 0.000 -0.000 -0.000 3/35328 560.0 0.708 0.708 0.708 0.000 -0.000 -0.000 3/35328 570.0 0.696 0.696 0.696 0.000 -0.000 -0.000 3/35328 580.0 0.685 0.685 0.685 0.000 -0.000 -0.000 3/35328 590.0 0.674 0.674 0.674 0.000 -0.000 -0.000 3/35328 600.0 0.664 0.664 0.664 0.000 -0.000 -0.000 3/35328 610.0 0.654 0.654 0.654 0.000 -0.000 -0.000 3/35328 620.0 0.644 0.644 0.644 0.000 -0.000 -0.000 3/35328 630.0 0.634 0.634 0.634 0.000 -0.000 -0.000 3/35328 640.0 0.625 0.625 0.625 0.000 -0.000 -0.000 3/35328 650.0 0.616 0.616 0.616 0.000 -0.000 -0.000 3/35328 660.0 0.607 0.607 0.607 0.000 -0.000 -0.000 3/35328 670.0 0.599 0.599 0.599 0.000 -0.000 -0.000 3/35328 680.0 0.590 0.590 0.590 0.000 -0.000 -0.000 3/35328 690.0 0.582 0.582 0.582 0.000 -0.000 -0.000 3/35328 700.0 0.574 0.574 0.574 0.000 -0.000 -0.000 3/35328 710.0 0.567 0.567 0.567 0.000 -0.000 -0.000 3/35328 720.0 0.559 0.559 0.559 0.000 -0.000 -0.000 3/35328 730.0 0.552 0.552 0.552 0.000 -0.000 -0.000 3/35328 740.0 0.545 0.545 0.545 0.000 -0.000 -0.000 3/35328 750.0 0.538 0.538 0.538 0.000 -0.000 -0.000 3/35328 760.0 0.531 0.531 0.531 0.000 -0.000 -0.000 3/35328 770.0 0.525 0.525 0.525 0.000 -0.000 -0.000 3/35328 780.0 0.518 0.518 0.518 0.000 -0.000 -0.000 3/35328 790.0 0.512 0.512 0.512 0.000 -0.000 -0.000 3/35328 800.0 0.506 0.506 0.506 0.000 -0.000 -0.000 3/35328 810.0 0.500 0.500 0.500 0.000 -0.000 -0.000 3/35328 820.0 0.494 0.494 0.494 0.000 -0.000 -0.000 3/35328 830.0 0.488 0.488 0.488 0.000 -0.000 -0.000 3/35328 840.0 0.483 0.483 0.483 0.000 -0.000 -0.000 3/35328 850.0 0.477 0.477 0.477 0.000 -0.000 -0.000 3/35328 860.0 0.472 0.472 0.472 0.000 -0.000 -0.000 3/35328 870.0 0.467 0.467 0.467 0.000 -0.000 -0.000 3/35328 880.0 0.461 0.461 0.461 0.000 -0.000 -0.000 3/35328 890.0 0.456 0.456 0.456 0.000 -0.000 -0.000 3/35328 900.0 0.452 0.452 0.452 0.000 -0.000 -0.000 3/35328 910.0 0.447 0.447 0.447 0.000 -0.000 -0.000 3/35328 920.0 0.442 0.442 0.442 0.000 -0.000 -0.000 3/35328 930.0 0.437 0.437 0.437 0.000 -0.000 -0.000 3/35328 940.0 0.433 0.433 0.433 0.000 -0.000 -0.000 3/35328 950.0 0.429 0.429 0.429 0.000 -0.000 -0.000 3/35328 960.0 0.424 0.424 0.424 0.000 -0.000 -0.000 3/35328 970.0 0.420 0.420 0.420 0.000 -0.000 -0.000 3/35328 980.0 0.416 0.416 0.416 0.000 -0.000 -0.000 3/35328 990.0 0.412 0.412 0.412 0.000 -0.000 -0.000 3/35328 1000.0 0.408 0.408 0.408 0.000 -0.000 -0.000 3/35328 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:18:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|