----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:41:49]------------------------- 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 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.381923649999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.381923649999999 0.000000000000000 c 0.000000000000000 0.000000000000000 4.559335120000000 Atomic positions (fractional): *1 Na 0.47759508856480 0.15430521441171 0.50000000000000 22.990 2 Na 0.65430521441171 0.02240491143520 0.00000000000000 22.990 *3 Na 0.64592907865799 0.35407092134201 0.00000000000000 22.990 4 Na 0.85407092134201 0.85407092134201 0.50000000000000 22.990 5 Na 0.84569478558829 0.52240491143520 0.50000000000000 22.990 6 Na 0.02240491143520 0.65430521441171 0.00000000000000 22.990 7 Na 0.97759508856480 0.34569478558829 0.00000000000000 22.990 8 Na 0.15430521441171 0.47759508856480 0.50000000000000 22.990 9 Na 0.14592907865799 0.14592907865799 0.50000000000000 22.990 10 Na 0.35407092134201 0.64592907865799 0.00000000000000 22.990 11 Na 0.34569478558829 0.97759508856480 0.00000000000000 22.990 12 Na 0.52240491143520 0.84569478558829 0.50000000000000 22.990 *13 Cu 0.67194937019997 0.67194937019997 0.00000000000000 63.546 14 Cu 0.82805062980003 0.17194937019997 0.50000000000000 63.546 15 Cu 0.17194937019997 0.82805062980003 0.50000000000000 63.546 16 Cu 0.32805062980003 0.32805062980003 0.00000000000000 63.546 *17 O 0.53390842163033 0.80321690143180 0.00000000000000 15.999 18 O 0.69678309856820 0.03390842163033 0.50000000000000 15.999 19 O 0.80321690143180 0.53390842163033 0.00000000000000 15.999 20 O 0.96609157836967 0.30321690143180 0.50000000000000 15.999 21 O 0.03390842163033 0.69678309856820 0.50000000000000 15.999 22 O 0.19678309856820 0.46609157836967 0.00000000000000 15.999 23 O 0.30321690143180 0.96609157836967 0.50000000000000 15.999 24 O 0.46609157836967 0.19678309856820 0.00000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.381923649999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.381923649999999 0.000000000000000 c 0.000000000000000 0.000000000000000 4.559335120000000 Atomic positions (fractional): *1 Na 0.47759508856480 0.15430521441171 0.50000000000000 22.990 > 1 2 Na 0.65430521441171 0.02240491143520 0.00000000000000 22.990 > 2 *3 Na 0.64592907865799 0.35407092134201 0.00000000000000 22.990 > 3 4 Na 0.85407092134201 0.85407092134201 0.50000000000000 22.990 > 4 5 Na 0.84569478558829 0.52240491143520 0.50000000000000 22.990 > 5 6 Na 0.02240491143520 0.65430521441171 0.00000000000000 22.990 > 6 7 Na 0.97759508856480 0.34569478558829 0.00000000000000 22.990 > 7 8 Na 0.15430521441171 0.47759508856480 0.50000000000000 22.990 > 8 9 Na 0.14592907865799 0.14592907865799 0.50000000000000 22.990 > 9 10 Na 0.35407092134201 0.64592907865799 0.00000000000000 22.990 > 10 11 Na 0.34569478558829 0.97759508856480 0.00000000000000 22.990 > 11 12 Na 0.52240491143520 0.84569478558829 0.50000000000000 22.990 > 12 *13 Cu 0.67194937019997 0.67194937019997 0.00000000000000 63.546 > 13 14 Cu 0.82805062980003 0.17194937019997 0.50000000000000 63.546 > 14 15 Cu 0.17194937019997 0.82805062980003 0.50000000000000 63.546 > 15 16 Cu 0.32805062980003 0.32805062980003 0.00000000000000 63.546 > 16 *17 O 0.53390842163033 0.80321690143180 0.00000000000000 15.999 > 17 18 O 0.69678309856820 0.03390842163033 0.50000000000000 15.999 > 18 19 O 0.80321690143180 0.53390842163033 0.00000000000000 15.999 > 19 20 O 0.96609157836967 0.30321690143180 0.50000000000000 15.999 > 20 21 O 0.03390842163033 0.69678309856820 0.50000000000000 15.999 > 21 22 O 0.19678309856820 0.46609157836967 0.00000000000000 15.999 > 22 23 O 0.30321690143180 0.96609157836967 0.50000000000000 15.999 > 23 24 O 0.46609157836967 0.19678309856820 0.00000000000000 15.999 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.381923649999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.381923649999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.678005360000000 Atomic positions (fractional): *1 Na 0.47759508856480 0.15430521441171 0.16666666666667 22.990 > 1 2 Na 0.47759508856480 0.15430521441171 0.50000000000000 22.990 > 1 3 Na 0.47759508856480 0.15430521441171 0.83333333333333 22.990 > 1 4 Na 0.65430521441171 0.02240491143520 0.00000000000000 22.990 > 2 5 Na 0.65430521441171 0.02240491143520 0.33333333333333 22.990 > 2 6 Na 0.65430521441171 0.02240491143520 0.66666666666667 22.990 > 2 *7 Na 0.64592907865799 0.35407092134201 0.00000000000000 22.990 > 3 8 Na 0.64592907865799 0.35407092134201 0.33333333333333 22.990 > 3 9 Na 0.64592907865799 0.35407092134201 0.66666666666667 22.990 > 3 10 Na 0.85407092134201 0.85407092134201 0.16666666666667 22.990 > 4 11 Na 0.85407092134201 0.85407092134201 0.50000000000000 22.990 > 4 12 Na 0.85407092134201 0.85407092134201 0.83333333333333 22.990 > 4 13 Na 0.84569478558829 0.52240491143520 0.16666666666667 22.990 > 5 14 Na 0.84569478558829 0.52240491143520 0.50000000000000 22.990 > 5 15 Na 0.84569478558829 0.52240491143520 0.83333333333333 22.990 > 5 16 Na 0.02240491143520 0.65430521441171 0.00000000000000 22.990 > 6 17 Na 0.02240491143520 0.65430521441171 0.33333333333333 22.990 > 6 18 Na 0.02240491143520 0.65430521441171 0.66666666666667 22.990 > 6 19 Na 0.97759508856480 0.34569478558829 0.00000000000000 22.990 > 7 20 Na 0.97759508856480 0.34569478558829 0.33333333333333 22.990 > 7 21 Na 0.97759508856480 0.34569478558829 0.66666666666667 22.990 > 7 22 Na 0.15430521441171 0.47759508856480 0.16666666666667 22.990 > 8 23 Na 0.15430521441171 0.47759508856480 0.50000000000000 22.990 > 8 24 Na 0.15430521441171 0.47759508856480 0.83333333333333 22.990 > 8 25 Na 0.14592907865799 0.14592907865799 0.16666666666667 22.990 > 9 26 Na 0.14592907865799 0.14592907865799 0.50000000000000 22.990 > 9 27 Na 0.14592907865799 0.14592907865799 0.83333333333333 22.990 > 9 28 Na 0.35407092134201 0.64592907865799 0.00000000000000 22.990 > 10 29 Na 0.35407092134201 0.64592907865799 0.33333333333333 22.990 > 10 30 Na 0.35407092134201 0.64592907865799 0.66666666666667 22.990 > 10 31 Na 0.34569478558829 0.97759508856480 0.00000000000000 22.990 > 11 32 Na 0.34569478558829 0.97759508856480 0.33333333333333 22.990 > 11 33 Na 0.34569478558829 0.97759508856480 0.66666666666667 22.990 > 11 34 Na 0.52240491143520 0.84569478558829 0.16666666666667 22.990 > 12 35 Na 0.52240491143520 0.84569478558829 0.50000000000000 22.990 > 12 36 Na 0.52240491143520 0.84569478558829 0.83333333333333 22.990 > 12 *37 Cu 0.67194937019997 0.67194937019997 0.00000000000000 63.546 > 13 38 Cu 0.67194937019997 0.67194937019997 0.33333333333333 63.546 > 13 39 Cu 0.67194937019997 0.67194937019997 0.66666666666667 63.546 > 13 40 Cu 0.82805062980003 0.17194937019997 0.16666666666667 63.546 > 14 41 Cu 0.82805062980003 0.17194937019997 0.50000000000000 63.546 > 14 42 Cu 0.82805062980003 0.17194937019997 0.83333333333333 63.546 > 14 43 Cu 0.17194937019997 0.82805062980003 0.16666666666667 63.546 > 15 44 Cu 0.17194937019997 0.82805062980003 0.50000000000000 63.546 > 15 45 Cu 0.17194937019997 0.82805062980003 0.83333333333333 63.546 > 15 46 Cu 0.32805062980003 0.32805062980003 0.00000000000000 63.546 > 16 47 Cu 0.32805062980003 0.32805062980003 0.33333333333333 63.546 > 16 48 Cu 0.32805062980003 0.32805062980003 0.66666666666667 63.546 > 16 *49 O 0.53390842163033 0.80321690143180 0.00000000000000 15.999 > 17 50 O 0.53390842163033 0.80321690143180 0.33333333333333 15.999 > 17 51 O 0.53390842163033 0.80321690143180 0.66666666666667 15.999 > 17 52 O 0.69678309856820 0.03390842163033 0.16666666666667 15.999 > 18 53 O 0.69678309856820 0.03390842163033 0.50000000000000 15.999 > 18 54 O 0.69678309856820 0.03390842163033 0.83333333333333 15.999 > 18 55 O 0.80321690143180 0.53390842163033 0.00000000000000 15.999 > 19 56 O 0.80321690143180 0.53390842163033 0.33333333333333 15.999 > 19 57 O 0.80321690143180 0.53390842163033 0.66666666666667 15.999 > 19 58 O 0.96609157836967 0.30321690143180 0.16666666666667 15.999 > 20 59 O 0.96609157836967 0.30321690143180 0.50000000000000 15.999 > 20 60 O 0.96609157836967 0.30321690143180 0.83333333333333 15.999 > 20 61 O 0.03390842163033 0.69678309856820 0.16666666666667 15.999 > 21 62 O 0.03390842163033 0.69678309856820 0.50000000000000 15.999 > 21 63 O 0.03390842163033 0.69678309856820 0.83333333333333 15.999 > 21 64 O 0.19678309856820 0.46609157836967 0.00000000000000 15.999 > 22 65 O 0.19678309856820 0.46609157836967 0.33333333333333 15.999 > 22 66 O 0.19678309856820 0.46609157836967 0.66666666666667 15.999 > 22 67 O 0.30321690143180 0.96609157836967 0.16666666666667 15.999 > 23 68 O 0.30321690143180 0.96609157836967 0.50000000000000 15.999 > 23 69 O 0.30321690143180 0.96609157836967 0.83333333333333 15.999 > 23 70 O 0.46609157836967 0.19678309856820 0.00000000000000 15.999 > 24 71 O 0.46609157836967 0.19678309856820 0.33333333333333 15.999 > 24 72 O 0.46609157836967 0.19678309856820 0.66666666666667 15.999 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4087438 0.0000000 0.0000000 0.0000000 3.4087438 0.0000000 0.0000000 0.0000000 3.3579078 -------------------------- Born effective charges -------------------------- 1 Na 1.0655069 -0.0172707 0.0000000 0.0328365 0.8978667 0.0000000 0.0000000 0.0000000 1.0438184 2 Na 0.8978667 -0.0328365 0.0000000 0.0172707 1.0655069 0.0000000 0.0000000 0.0000000 1.0438184 3 Na 1.1149221 0.0222857 0.0000000 0.0222857 1.1149221 0.0000000 0.0000000 0.0000000 0.9144251 4 Na 1.1149221 -0.0222857 0.0000000 -0.0222857 1.1149221 0.0000000 0.0000000 0.0000000 0.9144251 5 Na 0.8978667 0.0328365 0.0000000 -0.0172707 1.0655069 0.0000000 0.0000000 0.0000000 1.0438184 6 Na 1.0655069 0.0172707 0.0000000 -0.0328365 0.8978667 0.0000000 0.0000000 0.0000000 1.0438184 7 Na 1.0655069 0.0172707 0.0000000 -0.0328365 0.8978667 0.0000000 0.0000000 0.0000000 1.0438184 8 Na 0.8978667 0.0328365 0.0000000 -0.0172707 1.0655069 0.0000000 0.0000000 0.0000000 1.0438184 9 Na 1.1149221 -0.0222857 0.0000000 -0.0222857 1.1149221 0.0000000 0.0000000 0.0000000 0.9144251 10 Na 1.1149221 0.0222857 0.0000000 0.0222857 1.1149221 0.0000000 0.0000000 0.0000000 0.9144251 11 Na 0.8978667 -0.0328365 0.0000000 0.0172707 1.0655069 0.0000000 0.0000000 0.0000000 1.0438184 12 Na 1.0655069 -0.0172707 0.0000000 0.0328365 0.8978667 0.0000000 0.0000000 0.0000000 1.0438184 13 Cu 0.3543022 -1.3580374 0.0000000 -1.3580374 0.3543022 0.0000000 0.0000000 0.0000000 -1.0250995 14 Cu 0.3543022 1.3580374 0.0000000 1.3580374 0.3543022 0.0000000 0.0000000 0.0000000 -1.0250995 15 Cu 0.3543022 1.3580374 0.0000000 1.3580374 0.3543022 0.0000000 0.0000000 0.0000000 -1.0250995 16 Cu 0.3543022 -1.3580374 0.0000000 -1.3580374 0.3543022 0.0000000 0.0000000 0.0000000 -1.0250995 17 O -1.7944172 0.7188510 0.0000000 0.7067685 -1.6381808 0.0000000 0.0000000 0.0000000 -0.9884812 18 O -1.6381808 -0.7067685 0.0000000 -0.7188510 -1.7944172 0.0000000 0.0000000 0.0000000 -0.9884812 19 O -1.6381808 0.7067685 0.0000000 0.7188510 -1.7944172 0.0000000 0.0000000 0.0000000 -0.9884812 20 O -1.7944172 -0.7188510 0.0000000 -0.7067685 -1.6381808 0.0000000 0.0000000 0.0000000 -0.9884812 21 O -1.7944172 -0.7188510 0.0000000 -0.7067685 -1.6381808 0.0000000 0.0000000 0.0000000 -0.9884812 22 O -1.6381808 0.7067685 0.0000000 0.7188510 -1.7944172 0.0000000 0.0000000 0.0000000 -0.9884812 23 O -1.6381808 -0.7067685 0.0000000 -0.7188510 -1.7944172 0.0000000 0.0000000 0.0000000 -0.9884812 24 O -1.7944172 0.7188510 0.0000000 0.7067685 -1.6381808 0.0000000 0.0000000 0.0000000 -0.9884812 ---------------------------------------------------------------------------- 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: 216/216 Permutation basis: 7956/7956 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 562 Number of blocks in projector: 562 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 94 Use standard eigh solver. Tree of FC basis block matrices: - (562, 546), data: False |-- (94, 90), data: True |-- (144, 144), data: True |-- (156, 150), data: True |-- (168, 162), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.313 Solver_block: 200 / 240 - Time: 0.321 Solver_block: 240 / 240 - Time: 0.155 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.796 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 216/216 Permutation basis: 7956/7956 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 562 Number of blocks in projector: 562 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 94 Use standard eigh solver. Tree of FC basis block matrices: - (562, 546), data: False |-- (94, 90), data: True |-- (144, 144), data: True |-- (156, 150), data: True |-- (168, 162), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:41:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:41:57]------------------------- 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 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.381923649999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.381923649999999 0.000000000000000 c 0.000000000000000 0.000000000000000 4.559335120000000 Atomic positions (fractional): 1 Na 0.47759508856480 0.15430521441171 0.50000000000000 22.990 2 Na 0.65430521441171 0.02240491143520 0.00000000000000 22.990 3 Na 0.64592907865799 0.35407092134201 0.00000000000000 22.990 4 Na 0.85407092134201 0.85407092134201 0.50000000000000 22.990 5 Na 0.84569478558829 0.52240491143520 0.50000000000000 22.990 6 Na 0.02240491143520 0.65430521441171 0.00000000000000 22.990 7 Na 0.97759508856480 0.34569478558829 0.00000000000000 22.990 8 Na 0.15430521441171 0.47759508856480 0.50000000000000 22.990 9 Na 0.14592907865799 0.14592907865799 0.50000000000000 22.990 10 Na 0.35407092134201 0.64592907865799 0.00000000000000 22.990 11 Na 0.34569478558829 0.97759508856480 0.00000000000000 22.990 12 Na 0.52240491143520 0.84569478558829 0.50000000000000 22.990 13 Cu 0.67194937019997 0.67194937019997 0.00000000000000 63.546 14 Cu 0.82805062980003 0.17194937019997 0.50000000000000 63.546 15 Cu 0.17194937019997 0.82805062980003 0.50000000000000 63.546 16 Cu 0.32805062980003 0.32805062980003 0.00000000000000 63.546 17 O 0.53390842163033 0.80321690143180 0.00000000000000 15.999 18 O 0.69678309856820 0.03390842163033 0.50000000000000 15.999 19 O 0.80321690143180 0.53390842163033 0.00000000000000 15.999 20 O 0.96609157836967 0.30321690143180 0.50000000000000 15.999 21 O 0.03390842163033 0.69678309856820 0.50000000000000 15.999 22 O 0.19678309856820 0.46609157836967 0.00000000000000 15.999 23 O 0.30321690143180 0.96609157836967 0.50000000000000 15.999 24 O 0.46609157836967 0.19678309856820 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.381923649999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.381923649999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.678005360000000 Atomic positions (fractional): 1 Na 0.47759508856480 0.15430521441171 0.16666666666667 22.990 > 1 2 Na 0.47759508856480 0.15430521441171 0.50000000000000 22.990 > 1 3 Na 0.47759508856480 0.15430521441171 0.83333333333333 22.990 > 1 4 Na 0.65430521441171 0.02240491143520 0.00000000000000 22.990 > 4 5 Na 0.65430521441171 0.02240491143520 0.33333333333333 22.990 > 4 6 Na 0.65430521441171 0.02240491143520 0.66666666666667 22.990 > 4 7 Na 0.64592907865799 0.35407092134201 0.00000000000000 22.990 > 7 8 Na 0.64592907865799 0.35407092134201 0.33333333333333 22.990 > 7 9 Na 0.64592907865799 0.35407092134201 0.66666666666667 22.990 > 7 10 Na 0.85407092134201 0.85407092134201 0.16666666666667 22.990 > 10 11 Na 0.85407092134201 0.85407092134201 0.50000000000000 22.990 > 10 12 Na 0.85407092134201 0.85407092134201 0.83333333333333 22.990 > 10 13 Na 0.84569478558829 0.52240491143520 0.16666666666667 22.990 > 13 14 Na 0.84569478558829 0.52240491143520 0.50000000000000 22.990 > 13 15 Na 0.84569478558829 0.52240491143520 0.83333333333333 22.990 > 13 16 Na 0.02240491143520 0.65430521441171 0.00000000000000 22.990 > 16 17 Na 0.02240491143520 0.65430521441171 0.33333333333333 22.990 > 16 18 Na 0.02240491143520 0.65430521441171 0.66666666666667 22.990 > 16 19 Na 0.97759508856480 0.34569478558829 0.00000000000000 22.990 > 19 20 Na 0.97759508856480 0.34569478558829 0.33333333333333 22.990 > 19 21 Na 0.97759508856480 0.34569478558829 0.66666666666667 22.990 > 19 22 Na 0.15430521441171 0.47759508856480 0.16666666666667 22.990 > 22 23 Na 0.15430521441171 0.47759508856480 0.50000000000000 22.990 > 22 24 Na 0.15430521441171 0.47759508856480 0.83333333333333 22.990 > 22 25 Na 0.14592907865799 0.14592907865799 0.16666666666667 22.990 > 25 26 Na 0.14592907865799 0.14592907865799 0.50000000000000 22.990 > 25 27 Na 0.14592907865799 0.14592907865799 0.83333333333333 22.990 > 25 28 Na 0.35407092134201 0.64592907865799 0.00000000000000 22.990 > 28 29 Na 0.35407092134201 0.64592907865799 0.33333333333333 22.990 > 28 30 Na 0.35407092134201 0.64592907865799 0.66666666666667 22.990 > 28 31 Na 0.34569478558829 0.97759508856480 0.00000000000000 22.990 > 31 32 Na 0.34569478558829 0.97759508856480 0.33333333333333 22.990 > 31 33 Na 0.34569478558829 0.97759508856480 0.66666666666667 22.990 > 31 34 Na 0.52240491143520 0.84569478558829 0.16666666666667 22.990 > 34 35 Na 0.52240491143520 0.84569478558829 0.50000000000000 22.990 > 34 36 Na 0.52240491143520 0.84569478558829 0.83333333333333 22.990 > 34 37 Cu 0.67194937019997 0.67194937019997 0.00000000000000 63.546 > 37 38 Cu 0.67194937019997 0.67194937019997 0.33333333333333 63.546 > 37 39 Cu 0.67194937019997 0.67194937019997 0.66666666666667 63.546 > 37 40 Cu 0.82805062980003 0.17194937019997 0.16666666666667 63.546 > 40 41 Cu 0.82805062980003 0.17194937019997 0.50000000000000 63.546 > 40 42 Cu 0.82805062980003 0.17194937019997 0.83333333333333 63.546 > 40 43 Cu 0.17194937019997 0.82805062980003 0.16666666666667 63.546 > 43 44 Cu 0.17194937019997 0.82805062980003 0.50000000000000 63.546 > 43 45 Cu 0.17194937019997 0.82805062980003 0.83333333333333 63.546 > 43 46 Cu 0.32805062980003 0.32805062980003 0.00000000000000 63.546 > 46 47 Cu 0.32805062980003 0.32805062980003 0.33333333333333 63.546 > 46 48 Cu 0.32805062980003 0.32805062980003 0.66666666666667 63.546 > 46 49 O 0.53390842163033 0.80321690143180 0.00000000000000 15.999 > 49 50 O 0.53390842163033 0.80321690143180 0.33333333333333 15.999 > 49 51 O 0.53390842163033 0.80321690143180 0.66666666666667 15.999 > 49 52 O 0.69678309856820 0.03390842163033 0.16666666666667 15.999 > 52 53 O 0.69678309856820 0.03390842163033 0.50000000000000 15.999 > 52 54 O 0.69678309856820 0.03390842163033 0.83333333333333 15.999 > 52 55 O 0.80321690143180 0.53390842163033 0.00000000000000 15.999 > 55 56 O 0.80321690143180 0.53390842163033 0.33333333333333 15.999 > 55 57 O 0.80321690143180 0.53390842163033 0.66666666666667 15.999 > 55 58 O 0.96609157836967 0.30321690143180 0.16666666666667 15.999 > 58 59 O 0.96609157836967 0.30321690143180 0.50000000000000 15.999 > 58 60 O 0.96609157836967 0.30321690143180 0.83333333333333 15.999 > 58 61 O 0.03390842163033 0.69678309856820 0.16666666666667 15.999 > 61 62 O 0.03390842163033 0.69678309856820 0.50000000000000 15.999 > 61 63 O 0.03390842163033 0.69678309856820 0.83333333333333 15.999 > 61 64 O 0.19678309856820 0.46609157836967 0.00000000000000 15.999 > 64 65 O 0.19678309856820 0.46609157836967 0.33333333333333 15.999 > 64 66 O 0.19678309856820 0.46609157836967 0.66666666666667 15.999 > 64 67 O 0.30321690143180 0.96609157836967 0.16666666666667 15.999 > 67 68 O 0.30321690143180 0.96609157836967 0.50000000000000 15.999 > 67 69 O 0.30321690143180 0.96609157836967 0.83333333333333 15.999 > 67 70 O 0.46609157836967 0.19678309856820 0.00000000000000 15.999 > 70 71 O 0.46609157836967 0.19678309856820 0.33333333333333 15.999 > 70 72 O 0.46609157836967 0.19678309856820 0.66666666666667 15.999 > 70 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4087438 0.0000000 0.0000000 0.0000000 3.4087438 0.0000000 0.0000000 0.0000000 3.3579078 -------------------------- Born effective charges -------------------------- 1 Na 1.0655069 -0.0172707 0.0000000 0.0328365 0.8978667 0.0000000 0.0000000 0.0000000 1.0438184 2 Na 0.8978667 -0.0328365 0.0000000 0.0172707 1.0655069 0.0000000 0.0000000 0.0000000 1.0438184 3 Na 1.1149221 0.0222857 0.0000000 0.0222857 1.1149221 0.0000000 0.0000000 0.0000000 0.9144251 4 Na 1.1149221 -0.0222857 0.0000000 -0.0222857 1.1149221 0.0000000 0.0000000 0.0000000 0.9144251 5 Na 0.8978667 0.0328365 0.0000000 -0.0172707 1.0655069 0.0000000 0.0000000 0.0000000 1.0438184 6 Na 1.0655069 0.0172707 0.0000000 -0.0328365 0.8978667 0.0000000 0.0000000 0.0000000 1.0438184 7 Na 1.0655069 0.0172707 0.0000000 -0.0328365 0.8978667 0.0000000 0.0000000 0.0000000 1.0438184 8 Na 0.8978667 0.0328365 0.0000000 -0.0172707 1.0655069 0.0000000 0.0000000 0.0000000 1.0438184 9 Na 1.1149221 -0.0222857 0.0000000 -0.0222857 1.1149221 0.0000000 0.0000000 0.0000000 0.9144251 10 Na 1.1149221 0.0222857 0.0000000 0.0222857 1.1149221 0.0000000 0.0000000 0.0000000 0.9144251 11 Na 0.8978667 -0.0328365 0.0000000 0.0172707 1.0655069 0.0000000 0.0000000 0.0000000 1.0438184 12 Na 1.0655069 -0.0172707 0.0000000 0.0328365 0.8978667 0.0000000 0.0000000 0.0000000 1.0438184 13 Cu 0.3543022 -1.3580374 0.0000000 -1.3580374 0.3543022 0.0000000 0.0000000 0.0000000 -1.0250995 14 Cu 0.3543022 1.3580374 0.0000000 1.3580374 0.3543022 0.0000000 0.0000000 0.0000000 -1.0250995 15 Cu 0.3543022 1.3580374 0.0000000 1.3580374 0.3543022 0.0000000 0.0000000 0.0000000 -1.0250995 16 Cu 0.3543022 -1.3580374 0.0000000 -1.3580374 0.3543022 0.0000000 0.0000000 0.0000000 -1.0250995 17 O -1.7944172 0.7188510 0.0000000 0.7067685 -1.6381808 0.0000000 0.0000000 0.0000000 -0.9884812 18 O -1.6381808 -0.7067685 0.0000000 -0.7188510 -1.7944172 0.0000000 0.0000000 0.0000000 -0.9884812 19 O -1.6381808 0.7067685 0.0000000 0.7188510 -1.7944172 0.0000000 0.0000000 0.0000000 -0.9884812 20 O -1.7944172 -0.7188510 0.0000000 -0.7067685 -1.6381808 0.0000000 0.0000000 0.0000000 -0.9884812 21 O -1.7944172 -0.7188510 0.0000000 -0.7067685 -1.6381808 0.0000000 0.0000000 0.0000000 -0.9884812 22 O -1.6381808 0.7067685 0.0000000 0.7188510 -1.7944172 0.0000000 0.0000000 0.0000000 -0.9884812 23 O -1.6381808 -0.7067685 0.0000000 -0.7188510 -1.7944172 0.0000000 0.0000000 0.0000000 -0.9884812 24 O -1.7944172 0.7188510 0.0000000 0.7067685 -1.6381808 0.0000000 0.0000000 0.0000000 -0.9884812 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 7, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxy) -0.00000000 (xxy) -0.00000000 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:42:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:42:04]------------------------- 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 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.381923649999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.381923649999999 0.000000000000000 c 0.000000000000000 0.000000000000000 4.559335120000000 Atomic positions (fractional): 1 Na 0.47759508856480 0.15430521441171 0.50000000000000 22.990 2 Na 0.65430521441171 0.02240491143520 0.00000000000000 22.990 3 Na 0.64592907865799 0.35407092134201 0.00000000000000 22.990 4 Na 0.85407092134201 0.85407092134201 0.50000000000000 22.990 5 Na 0.84569478558829 0.52240491143520 0.50000000000000 22.990 6 Na 0.02240491143520 0.65430521441171 0.00000000000000 22.990 7 Na 0.97759508856480 0.34569478558829 0.00000000000000 22.990 8 Na 0.15430521441171 0.47759508856480 0.50000000000000 22.990 9 Na 0.14592907865799 0.14592907865799 0.50000000000000 22.990 10 Na 0.35407092134201 0.64592907865799 0.00000000000000 22.990 11 Na 0.34569478558829 0.97759508856480 0.00000000000000 22.990 12 Na 0.52240491143520 0.84569478558829 0.50000000000000 22.990 13 Cu 0.67194937019997 0.67194937019997 0.00000000000000 63.546 14 Cu 0.82805062980003 0.17194937019997 0.50000000000000 63.546 15 Cu 0.17194937019997 0.82805062980003 0.50000000000000 63.546 16 Cu 0.32805062980003 0.32805062980003 0.00000000000000 63.546 17 O 0.53390842163033 0.80321690143180 0.00000000000000 15.999 18 O 0.69678309856820 0.03390842163033 0.50000000000000 15.999 19 O 0.80321690143180 0.53390842163033 0.00000000000000 15.999 20 O 0.96609157836967 0.30321690143180 0.50000000000000 15.999 21 O 0.03390842163033 0.69678309856820 0.50000000000000 15.999 22 O 0.19678309856820 0.46609157836967 0.00000000000000 15.999 23 O 0.30321690143180 0.96609157836967 0.50000000000000 15.999 24 O 0.46609157836967 0.19678309856820 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.381923649999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.381923649999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.678005360000000 Atomic positions (fractional): 1 Na 0.47759508856480 0.15430521441171 0.16666666666667 22.990 > 1 2 Na 0.47759508856480 0.15430521441171 0.50000000000000 22.990 > 1 3 Na 0.47759508856480 0.15430521441171 0.83333333333333 22.990 > 1 4 Na 0.65430521441171 0.02240491143520 0.00000000000000 22.990 > 4 5 Na 0.65430521441171 0.02240491143520 0.33333333333333 22.990 > 4 6 Na 0.65430521441171 0.02240491143520 0.66666666666667 22.990 > 4 7 Na 0.64592907865799 0.35407092134201 0.00000000000000 22.990 > 7 8 Na 0.64592907865799 0.35407092134201 0.33333333333333 22.990 > 7 9 Na 0.64592907865799 0.35407092134201 0.66666666666667 22.990 > 7 10 Na 0.85407092134201 0.85407092134201 0.16666666666667 22.990 > 10 11 Na 0.85407092134201 0.85407092134201 0.50000000000000 22.990 > 10 12 Na 0.85407092134201 0.85407092134201 0.83333333333333 22.990 > 10 13 Na 0.84569478558829 0.52240491143520 0.16666666666667 22.990 > 13 14 Na 0.84569478558829 0.52240491143520 0.50000000000000 22.990 > 13 15 Na 0.84569478558829 0.52240491143520 0.83333333333333 22.990 > 13 16 Na 0.02240491143520 0.65430521441171 0.00000000000000 22.990 > 16 17 Na 0.02240491143520 0.65430521441171 0.33333333333333 22.990 > 16 18 Na 0.02240491143520 0.65430521441171 0.66666666666667 22.990 > 16 19 Na 0.97759508856480 0.34569478558829 0.00000000000000 22.990 > 19 20 Na 0.97759508856480 0.34569478558829 0.33333333333333 22.990 > 19 21 Na 0.97759508856480 0.34569478558829 0.66666666666667 22.990 > 19 22 Na 0.15430521441171 0.47759508856480 0.16666666666667 22.990 > 22 23 Na 0.15430521441171 0.47759508856480 0.50000000000000 22.990 > 22 24 Na 0.15430521441171 0.47759508856480 0.83333333333333 22.990 > 22 25 Na 0.14592907865799 0.14592907865799 0.16666666666667 22.990 > 25 26 Na 0.14592907865799 0.14592907865799 0.50000000000000 22.990 > 25 27 Na 0.14592907865799 0.14592907865799 0.83333333333333 22.990 > 25 28 Na 0.35407092134201 0.64592907865799 0.00000000000000 22.990 > 28 29 Na 0.35407092134201 0.64592907865799 0.33333333333333 22.990 > 28 30 Na 0.35407092134201 0.64592907865799 0.66666666666667 22.990 > 28 31 Na 0.34569478558829 0.97759508856480 0.00000000000000 22.990 > 31 32 Na 0.34569478558829 0.97759508856480 0.33333333333333 22.990 > 31 33 Na 0.34569478558829 0.97759508856480 0.66666666666667 22.990 > 31 34 Na 0.52240491143520 0.84569478558829 0.16666666666667 22.990 > 34 35 Na 0.52240491143520 0.84569478558829 0.50000000000000 22.990 > 34 36 Na 0.52240491143520 0.84569478558829 0.83333333333333 22.990 > 34 37 Cu 0.67194937019997 0.67194937019997 0.00000000000000 63.546 > 37 38 Cu 0.67194937019997 0.67194937019997 0.33333333333333 63.546 > 37 39 Cu 0.67194937019997 0.67194937019997 0.66666666666667 63.546 > 37 40 Cu 0.82805062980003 0.17194937019997 0.16666666666667 63.546 > 40 41 Cu 0.82805062980003 0.17194937019997 0.50000000000000 63.546 > 40 42 Cu 0.82805062980003 0.17194937019997 0.83333333333333 63.546 > 40 43 Cu 0.17194937019997 0.82805062980003 0.16666666666667 63.546 > 43 44 Cu 0.17194937019997 0.82805062980003 0.50000000000000 63.546 > 43 45 Cu 0.17194937019997 0.82805062980003 0.83333333333333 63.546 > 43 46 Cu 0.32805062980003 0.32805062980003 0.00000000000000 63.546 > 46 47 Cu 0.32805062980003 0.32805062980003 0.33333333333333 63.546 > 46 48 Cu 0.32805062980003 0.32805062980003 0.66666666666667 63.546 > 46 49 O 0.53390842163033 0.80321690143180 0.00000000000000 15.999 > 49 50 O 0.53390842163033 0.80321690143180 0.33333333333333 15.999 > 49 51 O 0.53390842163033 0.80321690143180 0.66666666666667 15.999 > 49 52 O 0.69678309856820 0.03390842163033 0.16666666666667 15.999 > 52 53 O 0.69678309856820 0.03390842163033 0.50000000000000 15.999 > 52 54 O 0.69678309856820 0.03390842163033 0.83333333333333 15.999 > 52 55 O 0.80321690143180 0.53390842163033 0.00000000000000 15.999 > 55 56 O 0.80321690143180 0.53390842163033 0.33333333333333 15.999 > 55 57 O 0.80321690143180 0.53390842163033 0.66666666666667 15.999 > 55 58 O 0.96609157836967 0.30321690143180 0.16666666666667 15.999 > 58 59 O 0.96609157836967 0.30321690143180 0.50000000000000 15.999 > 58 60 O 0.96609157836967 0.30321690143180 0.83333333333333 15.999 > 58 61 O 0.03390842163033 0.69678309856820 0.16666666666667 15.999 > 61 62 O 0.03390842163033 0.69678309856820 0.50000000000000 15.999 > 61 63 O 0.03390842163033 0.69678309856820 0.83333333333333 15.999 > 61 64 O 0.19678309856820 0.46609157836967 0.00000000000000 15.999 > 64 65 O 0.19678309856820 0.46609157836967 0.33333333333333 15.999 > 64 66 O 0.19678309856820 0.46609157836967 0.66666666666667 15.999 > 64 67 O 0.30321690143180 0.96609157836967 0.16666666666667 15.999 > 67 68 O 0.30321690143180 0.96609157836967 0.50000000000000 15.999 > 67 69 O 0.30321690143180 0.96609157836967 0.83333333333333 15.999 > 67 70 O 0.46609157836967 0.19678309856820 0.00000000000000 15.999 > 70 71 O 0.46609157836967 0.19678309856820 0.33333333333333 15.999 > 70 72 O 0.46609157836967 0.19678309856820 0.66666666666667 15.999 > 70 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.4087438 0.0000000 0.0000000 0.0000000 3.4087438 0.0000000 0.0000000 0.0000000 3.3579078 -------------------------- Born effective charges -------------------------- 1 Na 1.0655069 -0.0172707 0.0000000 0.0328365 0.8978667 0.0000000 0.0000000 0.0000000 1.0438184 2 Na 0.8978667 -0.0328365 0.0000000 0.0172707 1.0655069 0.0000000 0.0000000 0.0000000 1.0438184 3 Na 1.1149221 0.0222857 0.0000000 0.0222857 1.1149221 0.0000000 0.0000000 0.0000000 0.9144251 4 Na 1.1149221 -0.0222857 0.0000000 -0.0222857 1.1149221 0.0000000 0.0000000 0.0000000 0.9144251 5 Na 0.8978667 0.0328365 0.0000000 -0.0172707 1.0655069 0.0000000 0.0000000 0.0000000 1.0438184 6 Na 1.0655069 0.0172707 0.0000000 -0.0328365 0.8978667 0.0000000 0.0000000 0.0000000 1.0438184 7 Na 1.0655069 0.0172707 0.0000000 -0.0328365 0.8978667 0.0000000 0.0000000 0.0000000 1.0438184 8 Na 0.8978667 0.0328365 0.0000000 -0.0172707 1.0655069 0.0000000 0.0000000 0.0000000 1.0438184 9 Na 1.1149221 -0.0222857 0.0000000 -0.0222857 1.1149221 0.0000000 0.0000000 0.0000000 0.9144251 10 Na 1.1149221 0.0222857 0.0000000 0.0222857 1.1149221 0.0000000 0.0000000 0.0000000 0.9144251 11 Na 0.8978667 -0.0328365 0.0000000 0.0172707 1.0655069 0.0000000 0.0000000 0.0000000 1.0438184 12 Na 1.0655069 -0.0172707 0.0000000 0.0328365 0.8978667 0.0000000 0.0000000 0.0000000 1.0438184 13 Cu 0.3543022 -1.3580374 0.0000000 -1.3580374 0.3543022 0.0000000 0.0000000 0.0000000 -1.0250995 14 Cu 0.3543022 1.3580374 0.0000000 1.3580374 0.3543022 0.0000000 0.0000000 0.0000000 -1.0250995 15 Cu 0.3543022 1.3580374 0.0000000 1.3580374 0.3543022 0.0000000 0.0000000 0.0000000 -1.0250995 16 Cu 0.3543022 -1.3580374 0.0000000 -1.3580374 0.3543022 0.0000000 0.0000000 0.0000000 -1.0250995 17 O -1.7944172 0.7188510 0.0000000 0.7067685 -1.6381808 0.0000000 0.0000000 0.0000000 -0.9884812 18 O -1.6381808 -0.7067685 0.0000000 -0.7188510 -1.7944172 0.0000000 0.0000000 0.0000000 -0.9884812 19 O -1.6381808 0.7067685 0.0000000 0.7188510 -1.7944172 0.0000000 0.0000000 0.0000000 -0.9884812 20 O -1.7944172 -0.7188510 0.0000000 -0.7067685 -1.6381808 0.0000000 0.0000000 0.0000000 -0.9884812 21 O -1.7944172 -0.7188510 0.0000000 -0.7067685 -1.6381808 0.0000000 0.0000000 0.0000000 -0.9884812 22 O -1.6381808 0.7067685 0.0000000 0.7188510 -1.7944172 0.0000000 0.0000000 0.0000000 -0.9884812 23 O -1.6381808 -0.7067685 0.0000000 -0.7188510 -1.7944172 0.0000000 0.0000000 0.0000000 -0.9884812 24 O -1.7944172 0.7188510 0.0000000 0.7067685 -1.6381808 0.0000000 0.0000000 0.0000000 -0.9884812 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxy) -0.00000000 (xxy) -0.00000000 (xyx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 11 ] 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: 0.56, Number of G-points: 301, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 2.109 ( 0.000 0.000 0.000) 0.000 2.317 ( 0.000 0.000 0.000) 0.000 2.366 ( 0.000 0.000 0.000) 0.000 2.639 ( 0.000 0.000 0.000) 0.000 2.640 ( 0.000 0.000 0.000) 0.000 2.640 ( 0.000 0.000 0.000) 0.000 2.773 ( 0.000 0.000 0.000) 0.000 2.773 ( 0.000 0.000 0.000) 0.000 2.854 ( 0.000 0.000 0.000) 0.000 3.012 ( 0.000 0.000 0.000) 0.000 3.308 ( 0.000 0.000 0.000) 0.000 3.487 ( 0.000 0.000 0.000) 0.000 3.780 ( 0.000 0.000 0.000) 0.000 3.780 ( 0.000 0.000 0.000) 0.000 3.994 ( 0.000 0.000 0.000) 0.000 4.099 ( 0.000 0.000 0.000) 0.000 4.210 ( 0.000 0.000 0.000) 0.000 4.210 ( 0.000 0.000 0.000) 0.000 4.385 ( 0.000 0.000 0.000) 0.000 4.490 ( 0.000 0.000 0.000) 0.000 4.750 ( 0.000 0.000 0.000) 0.000 4.750 ( 0.000 0.000 0.000) 0.000 4.755 ( 0.000 0.000 0.000) 0.000 4.755 ( 0.000 0.000 0.000) 0.000 4.911 ( 0.000 0.000 0.000) 0.000 5.013 ( 0.000 0.000 0.000) 0.000 5.401 ( 0.000 0.000 0.000) 0.000 5.401 ( 0.000 0.000 0.000) 0.000 5.565 ( 0.000 0.000 0.000) 0.000 5.732 ( 0.000 0.000 0.000) 0.000 5.732 ( 0.000 0.000 0.000) 0.000 5.747 ( 0.000 0.000 0.000) 0.000 5.747 ( 0.000 0.000 0.000) 0.000 5.834 ( 0.000 0.000 0.000) 0.000 6.333 ( 0.000 0.000 0.000) 0.000 6.626 ( 0.000 0.000 0.000) 0.000 6.748 ( 0.000 0.000 0.000) 0.000 6.806 ( 0.000 0.000 0.000) 0.000 7.092 ( 0.000 0.000 0.000) 0.000 7.135 ( 0.000 0.000 0.000) 0.000 7.258 ( 0.000 0.000 0.000) 0.000 7.661 ( 0.000 0.000 0.000) 0.000 7.661 ( 0.000 0.000 0.000) 0.000 9.520 ( 0.000 0.000 0.000) 0.000 9.773 ( 0.000 0.000 0.000) 0.000 9.773 ( 0.000 0.000 0.000) 0.000 9.883 ( 0.000 0.000 0.000) 0.000 9.883 ( 0.000 0.000 0.000) 0.000 10.059 ( 0.000 0.000 0.000) 0.000 10.061 ( 0.000 0.000 0.000) 0.000 10.256 ( 0.000 0.000 0.000) 0.000 10.376 ( 0.000 0.000 0.000) 0.000 10.441 ( 0.000 0.000 0.000) 0.000 10.441 ( 0.000 0.000 0.000) 0.000 10.661 ( 0.000 0.000 0.000) 0.000 11.029 ( 0.000 0.000 0.000) 0.000 11.135 ( 0.000 0.000 0.000) 0.000 11.613 ( 0.000 0.000 0.000) 0.000 11.613 ( 0.000 0.000 0.000) 0.000 18.217 ( 0.000 0.000 0.000) 0.000 18.217 ( 0.000 0.000 0.000) 0.000 18.558 ( 0.000 0.000 0.000) 0.000 18.558 ( 0.000 0.000 0.000) 0.000 19.062 ( 0.000 0.000 0.000) 0.000 19.429 ( 0.000 0.000 0.000) 0.000 19.429 ( 0.000 0.000 0.000) 0.000 20.578 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( 18.520 0.000 0.000) 18.520 0.720 ( 33.349 0.000 0.000) 33.349 1.076 ( 49.588 0.000 0.000) 49.588 1.710 ( -20.966 0.000 0.000) 20.966 2.042 ( 1.751 0.000 0.000) 1.751 2.152 ( 0.410 0.000 0.000) 0.410 2.317 ( 1.723 0.000 0.000) 1.723 2.336 ( 0.359 0.000 0.000) 0.359 2.374 ( -16.192 0.000 0.000) 16.192 2.663 ( -6.633 0.000 0.000) 6.633 2.772 ( 8.920 0.000 0.000) 8.920 2.872 ( 3.079 0.000 0.000) 3.079 2.966 ( 6.757 0.000 0.000) 6.757 3.015 ( 2.270 0.000 0.000) 2.270 3.079 ( 22.010 0.000 0.000) 22.010 3.283 ( -2.975 0.000 0.000) 2.975 3.427 ( -5.217 0.000 0.000) 5.217 3.642 ( -19.248 0.000 0.000) 19.248 3.708 ( -12.531 0.000 0.000) 12.531 3.914 ( 1.073 0.000 0.000) 1.073 4.022 ( -3.248 0.000 0.000) 3.248 4.111 ( -0.187 0.000 0.000) 0.187 4.149 ( -1.307 0.000 0.000) 1.307 4.490 ( -17.673 0.000 0.000) 17.673 4.573 ( 4.057 0.000 0.000) 4.057 4.619 ( 8.691 0.000 0.000) 8.691 4.719 ( -1.334 0.000 0.000) 1.334 4.837 ( 7.724 0.000 0.000) 7.724 4.871 ( -2.393 0.000 0.000) 2.393 5.206 ( 11.433 0.000 0.000) 11.433 5.234 ( -0.341 0.000 0.000) 0.341 5.333 ( -5.945 0.000 0.000) 5.945 5.466 ( -7.239 0.000 0.000) 7.239 5.603 ( -10.697 0.000 0.000) 10.697 5.615 ( 3.346 0.000 0.000) 3.346 5.698 ( -3.214 0.000 0.000) 3.214 5.713 ( -3.331 0.000 0.000) 3.331 5.849 ( -11.361 0.000 0.000) 11.361 6.292 ( 24.331 0.000 0.000) 24.331 6.439 ( 6.709 0.000 0.000) 6.709 6.728 ( 8.219 0.000 0.000) 8.219 6.776 ( -2.641 0.000 0.000) 2.641 6.938 ( 15.186 0.000 0.000) 15.186 7.092 ( 0.125 0.000 0.000) 0.125 7.139 ( 0.408 0.000 0.000) 0.408 7.217 ( -3.805 0.000 0.000) 3.805 7.673 ( 0.267 0.000 0.000) 0.267 7.780 ( -12.470 0.000 0.000) 12.470 9.540 ( 1.807 0.000 0.000) 1.807 9.728 ( -10.825 0.000 0.000) 10.825 9.742 ( -2.740 0.000 0.000) 2.740 9.758 ( -9.409 0.000 0.000) 9.409 9.795 ( 1.981 0.000 0.000) 1.981 10.020 ( -3.250 0.000 0.000) 3.250 10.191 ( 8.181 0.000 0.000) 8.181 10.281 ( 2.158 0.000 0.000) 2.158 10.428 ( -1.213 0.000 0.000) 1.213 10.446 ( 3.567 0.000 0.000) 3.567 10.474 ( 2.727 0.000 0.000) 2.727 10.646 ( -1.381 0.000 0.000) 1.381 11.057 ( 2.291 0.000 0.000) 2.291 11.139 ( 0.302 0.000 0.000) 0.302 11.665 ( 4.774 0.000 0.000) 4.774 12.126 ( -4.749 0.000 0.000) 4.749 18.256 ( 3.186 0.000 0.000) 3.186 18.293 ( 1.011 0.000 0.000) 1.011 18.543 ( -1.149 0.000 0.000) 1.149 18.575 ( 0.956 0.000 0.000) 0.956 19.092 ( 3.140 0.000 0.000) 3.140 19.413 ( -1.767 0.000 0.000) 1.767 20.538 ( -1.589 0.000 0.000) 1.589 20.549 ( -2.372 0.000 0.000) 2.372 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 20.131 0.000 0.000) 20.131 1.245 ( -21.787 0.000 0.000) 21.787 1.401 ( 29.833 0.000 0.000) 29.833 1.956 ( -18.920 0.000 0.000) 18.920 2.089 ( 2.400 0.000 0.000) 2.400 2.099 ( 40.938 0.000 0.000) 40.938 2.135 ( -1.720 0.000 0.000) 1.720 2.393 ( 5.107 0.000 0.000) 5.107 2.449 ( 10.260 0.000 0.000) 10.260 2.520 ( -6.526 0.000 0.000) 6.526 2.740 ( -12.916 0.000 0.000) 12.916 2.858 ( -13.456 0.000 0.000) 13.456 3.106 ( -8.273 0.000 0.000) 8.273 3.118 ( 7.468 0.000 0.000) 7.468 3.130 ( 4.050 0.000 0.000) 4.050 3.271 ( -9.802 0.000 0.000) 9.802 3.279 ( -7.298 0.000 0.000) 7.298 3.339 ( -10.889 0.000 0.000) 10.889 3.585 ( 23.484 0.000 0.000) 23.484 4.000 ( 4.940 0.000 0.000) 4.940 4.052 ( 1.289 0.000 0.000) 1.289 4.069 ( -21.512 0.000 0.000) 21.512 4.129 ( 1.123 0.000 0.000) 1.123 4.140 ( 0.053 0.000 0.000) 0.053 4.565 ( -0.787 0.000 0.000) 0.787 4.629 ( -4.970 0.000 0.000) 4.970 4.805 ( 6.387 0.000 0.000) 6.387 4.875 ( 0.554 0.000 0.000) 0.554 5.055 ( 12.184 0.000 0.000) 12.184 5.213 ( -1.176 0.000 0.000) 1.176 5.224 ( -2.881 0.000 0.000) 2.881 5.334 ( -13.358 0.000 0.000) 13.358 5.426 ( 1.985 0.000 0.000) 1.985 5.430 ( 9.059 0.000 0.000) 9.059 5.547 ( -9.209 0.000 0.000) 9.209 5.596 ( -6.323 0.000 0.000) 6.323 5.677 ( 2.347 0.000 0.000) 2.347 5.721 ( -2.176 0.000 0.000) 2.176 6.575 ( 5.828 0.000 0.000) 5.828 6.677 ( -1.928 0.000 0.000) 1.928 6.812 ( 18.238 0.000 0.000) 18.238 6.922 ( 9.200 0.000 0.000) 9.200 7.054 ( -3.164 0.000 0.000) 3.164 7.099 ( -7.100 0.000 0.000) 7.100 7.167 ( 3.307 0.000 0.000) 3.307 7.283 ( 7.995 0.000 0.000) 7.995 7.472 ( -9.082 0.000 0.000) 9.082 7.614 ( -7.042 0.000 0.000) 7.042 9.549 ( -4.112 0.000 0.000) 4.112 9.578 ( -6.166 0.000 0.000) 6.166 9.594 ( 3.189 0.000 0.000) 3.189 9.670 ( -3.696 0.000 0.000) 3.696 9.854 ( 3.497 0.000 0.000) 3.497 9.938 ( -4.134 0.000 0.000) 4.134 10.336 ( 2.749 0.000 0.000) 2.749 10.357 ( 6.819 0.000 0.000) 6.819 10.390 ( -2.235 0.000 0.000) 2.235 10.460 ( -2.390 0.000 0.000) 2.390 10.540 ( 3.253 0.000 0.000) 3.253 10.604 ( -2.569 0.000 0.000) 2.569 11.108 ( 2.126 0.000 0.000) 2.126 11.138 ( -0.621 0.000 0.000) 0.621 11.808 ( 8.183 0.000 0.000) 8.183 11.987 ( -7.971 0.000 0.000) 7.971 18.319 ( 1.749 0.000 0.000) 1.749 18.319 ( 1.144 0.000 0.000) 1.144 18.532 ( 0.764 0.000 0.000) 0.764 18.569 ( -1.685 0.000 0.000) 1.685 19.202 ( 6.703 0.000 0.000) 6.703 19.340 ( -5.317 0.000 0.000) 5.317 20.503 ( -1.309 0.000 0.000) 1.309 20.504 ( -1.187 0.000 0.000) 1.187 ======================= Grid point 6 (4/36) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 11.363 11.363 0.000) 16.069 0.611 ( 13.746 13.746 0.000) 19.440 1.536 ( -14.297 -14.297 0.000) 20.219 1.665 ( 34.638 34.638 0.000) 48.985 2.024 ( 0.130 0.130 0.000) 0.184 2.173 ( -9.315 -9.315 0.000) 13.173 2.225 ( -3.910 -3.910 0.000) 5.530 2.268 ( 5.506 5.506 0.000) 7.787 2.332 ( -6.186 -6.186 0.000) 8.748 2.636 ( -2.826 -2.826 0.000) 3.996 2.673 ( -7.512 -7.512 0.000) 10.624 2.896 ( -5.942 -5.942 0.000) 8.403 3.003 ( 3.407 3.407 0.000) 4.819 3.047 ( 7.749 7.749 0.000) 10.959 3.262 ( -2.540 -2.540 0.000) 3.593 3.295 ( 17.431 17.431 0.000) 24.651 3.367 ( -5.092 -5.092 0.000) 7.201 3.606 ( -6.877 -6.877 0.000) 9.725 3.619 ( -5.191 -5.191 0.000) 7.342 3.846 ( -3.390 -3.390 0.000) 4.794 3.930 ( 5.042 5.042 0.000) 7.130 4.107 ( 0.362 0.362 0.000) 0.512 4.338 ( -5.713 -5.713 0.000) 8.079 4.505 ( 9.310 9.310 0.000) 13.166 4.513 ( -5.490 -5.490 0.000) 7.763 4.576 ( 0.329 0.329 0.000) 0.465 4.678 ( -3.079 -3.079 0.000) 4.355 4.825 ( -3.196 -3.196 0.000) 4.519 4.900 ( 3.894 3.894 0.000) 5.507 5.212 ( -6.667 -6.667 0.000) 9.429 5.289 ( 0.437 0.437 0.000) 0.618 5.350 ( -4.922 -4.922 0.000) 6.960 5.369 ( 10.562 10.562 0.000) 14.937 5.415 ( -12.555 -12.555 0.000) 17.756 5.463 ( -3.103 -3.103 0.000) 4.388 5.759 ( 1.051 1.051 0.000) 1.486 5.871 ( 4.713 4.713 0.000) 6.665 5.959 ( -1.122 -1.122 0.000) 1.587 6.330 ( 8.553 8.553 0.000) 12.095 6.480 ( 6.628 6.628 0.000) 9.374 6.790 ( 5.403 5.403 0.000) 7.641 6.859 ( 0.773 0.773 0.000) 1.093 7.045 ( 9.111 9.111 0.000) 12.885 7.092 ( 0.013 0.013 0.000) 0.019 7.150 ( 2.114 2.114 0.000) 2.990 7.180 ( -3.375 -3.375 0.000) 4.772 7.616 ( -12.679 -12.679 0.000) 17.931 7.632 ( -1.327 -1.327 0.000) 1.876 9.560 ( 1.817 1.817 0.000) 2.569 9.584 ( -9.245 -9.245 0.000) 13.074 9.615 ( -10.156 -10.156 0.000) 14.362 9.756 ( -0.663 -0.663 0.000) 0.938 9.770 ( -0.126 -0.126 0.000) 0.178 9.984 ( -3.099 -3.099 0.000) 4.383 10.306 ( 2.156 2.156 0.000) 3.049 10.313 ( 9.438 9.438 0.000) 13.348 10.443 ( 0.105 0.105 0.000) 0.149 10.475 ( 1.241 1.241 0.000) 1.755 10.614 ( 7.014 7.014 0.000) 9.919 10.632 ( -1.345 -1.345 0.000) 1.903 11.066 ( 1.042 1.042 0.000) 1.474 11.139 ( -0.087 -0.087 0.000) 0.123 11.650 ( 1.299 1.299 0.000) 1.837 12.060 ( -5.364 -5.364 0.000) 7.585 18.255 ( 1.694 1.694 0.000) 2.395 18.314 ( 1.260 1.260 0.000) 1.782 18.604 ( 2.737 2.737 0.000) 3.871 18.664 ( 4.087 4.087 0.000) 5.780 19.113 ( 2.427 2.427 0.000) 3.433 19.378 ( -1.987 -1.987 0.000) 2.810 20.473 ( -3.785 -3.785 0.000) 5.353 20.505 ( -3.649 -3.649 0.000) 5.160 ======================= Grid point 7 (5/36) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 15.976 2.352 0.000) 16.148 1.178 ( 32.188 -12.430 0.000) 34.505 1.183 ( -17.542 -5.403 0.000) 18.356 1.821 ( -25.318 -12.110 0.000) 28.065 2.053 ( 2.413 -1.841 0.000) 3.035 2.124 ( -4.165 -2.139 0.000) 4.682 2.156 ( 8.260 -7.120 0.000) 10.905 2.380 ( -13.318 -20.667 0.000) 24.586 2.417 ( 6.849 2.903 0.000) 7.439 2.522 ( 24.766 13.066 0.000) 28.001 2.548 ( -5.290 1.459 0.000) 5.487 2.850 ( -2.312 -1.691 0.000) 2.865 3.101 ( 5.609 -0.900 0.000) 5.681 3.167 ( -3.168 1.172 0.000) 3.378 3.184 ( 2.229 4.209 0.000) 4.763 3.235 ( -6.637 -3.659 0.000) 7.579 3.402 ( -5.314 7.691 0.000) 9.348 3.480 ( -13.935 12.546 0.000) 18.750 3.725 ( 21.457 12.142 0.000) 24.654 3.888 ( 9.795 -5.001 0.000) 10.998 4.061 ( -1.456 0.071 0.000) 1.458 4.091 ( 1.910 -1.274 0.000) 2.296 4.174 ( -20.019 9.075 0.000) 21.980 4.179 ( -5.536 -2.175 0.000) 5.948 4.589 ( 3.022 2.845 0.000) 4.150 4.688 ( -3.553 2.636 0.000) 4.424 4.800 ( 8.638 1.356 0.000) 8.744 4.841 ( 12.093 -15.412 0.000) 19.590 4.933 ( -1.103 3.622 0.000) 3.786 5.110 ( -2.542 -6.616 0.000) 7.088 5.125 ( -13.993 -14.571 0.000) 20.202 5.146 ( -6.614 -3.293 0.000) 7.388 5.397 ( 2.514 -6.511 0.000) 6.980 5.430 ( -1.093 -4.652 0.000) 4.778 5.578 ( 8.517 9.324 0.000) 12.628 5.719 ( -4.518 6.507 0.000) 7.922 5.878 ( -1.188 11.426 0.000) 11.488 5.887 ( -2.566 11.559 0.000) 11.841 6.592 ( 10.110 3.262 0.000) 10.623 6.735 ( 16.105 -2.407 0.000) 16.284 6.772 ( -4.950 4.081 0.000) 6.415 6.932 ( 7.246 0.946 0.000) 7.307 7.047 ( -5.752 -0.532 0.000) 5.777 7.078 ( -6.086 -1.940 0.000) 6.388 7.134 ( 1.694 -1.390 0.000) 2.191 7.256 ( -9.672 -5.690 0.000) 11.222 7.412 ( 8.272 -2.661 0.000) 8.690 7.591 ( -4.655 -2.924 0.000) 5.497 9.422 ( -4.488 -8.531 0.000) 9.640 9.433 ( -5.381 -9.902 0.000) 11.270 9.614 ( 3.200 1.836 0.000) 3.689 9.690 ( -3.686 1.825 0.000) 4.112 9.823 ( 3.416 -2.707 0.000) 4.359 9.904 ( -4.023 -2.881 0.000) 4.948 10.361 ( 2.740 2.135 0.000) 3.473 10.415 ( -2.156 1.978 0.000) 2.926 10.515 ( 8.568 11.889 0.000) 14.655 10.530 ( 3.043 -0.884 0.000) 3.169 10.591 ( -2.483 -1.220 0.000) 2.766 10.648 ( -3.178 12.391 0.000) 12.792 11.099 ( 1.798 -0.533 0.000) 1.876 11.130 ( -0.907 -0.746 0.000) 1.174 11.747 ( 7.104 -4.439 0.000) 8.377 11.915 ( -7.903 -5.940 0.000) 9.886 18.306 ( 2.355 0.580 0.000) 2.425 18.333 ( 0.069 0.707 0.000) 0.710 18.652 ( 1.767 7.688 0.000) 7.888 18.685 ( -1.041 9.069 0.000) 9.129 19.208 ( 5.962 0.857 0.000) 6.023 19.323 ( -3.966 -1.114 0.000) 4.120 20.415 ( -1.307 -6.881 0.000) 7.004 20.429 ( -2.604 -6.222 0.000) 6.745 ======================= Grid point 12 (6/36) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( 5.365 5.365 0.000) 7.587 1.041 ( -7.198 -7.198 0.000) 10.180 1.109 ( 8.183 8.183 0.000) 11.572 1.459 ( -20.533 -20.533 0.000) 29.038 1.980 ( -4.430 -4.430 0.000) 6.265 2.032 ( -9.258 -9.258 0.000) 13.093 2.035 ( 0.296 0.296 0.000) 0.418 2.066 ( -2.477 -2.477 0.000) 3.502 2.497 ( 3.762 3.762 0.000) 5.320 2.553 ( -1.202 -1.202 0.000) 1.700 2.785 ( 5.500 5.500 0.000) 7.778 2.820 ( -0.579 -0.579 0.000) 0.819 3.101 ( 1.157 1.157 0.000) 1.636 3.152 ( -3.476 -3.476 0.000) 4.916 3.208 ( 4.123 4.123 0.000) 5.830 3.256 ( 1.041 1.041 0.000) 1.473 3.558 ( 9.109 9.109 0.000) 12.882 3.766 ( -0.492 -0.492 0.000) 0.695 3.801 ( 6.846 6.846 0.000) 9.682 4.032 ( -5.391 -5.391 0.000) 7.625 4.050 ( 17.218 17.218 0.000) 24.351 4.060 ( -1.150 -1.150 0.000) 1.626 4.072 ( -4.459 -4.459 0.000) 6.305 4.363 ( -1.646 -1.646 0.000) 2.328 4.541 ( -2.380 -2.380 0.000) 3.366 4.641 ( 2.616 2.616 0.000) 3.699 4.695 ( -1.695 -1.695 0.000) 2.397 4.794 ( -15.715 -15.715 0.000) 22.224 4.934 ( 9.776 9.776 0.000) 13.826 4.959 ( 0.100 0.100 0.000) 0.141 5.000 ( -3.322 -3.322 0.000) 4.698 5.149 ( -3.909 -3.909 0.000) 5.528 5.216 ( -1.927 -1.927 0.000) 2.726 5.325 ( -6.184 -6.184 0.000) 8.745 5.744 ( 5.596 5.596 0.000) 7.914 5.799 ( 0.606 0.606 0.000) 0.857 6.044 ( 4.910 4.910 0.000) 6.944 6.075 ( 3.172 3.172 0.000) 4.486 6.717 ( 3.696 3.696 0.000) 5.226 6.765 ( 11.418 11.418 0.000) 16.148 6.806 ( -3.126 -3.126 0.000) 4.420 6.966 ( 2.284 2.284 0.000) 3.230 7.011 ( -6.742 -6.742 0.000) 9.534 7.024 ( -2.884 -2.884 0.000) 4.079 7.120 ( 0.068 0.068 0.000) 0.096 7.140 ( -2.715 -2.715 0.000) 3.839 7.369 ( 2.002 2.002 0.000) 2.831 7.493 ( -6.415 -6.415 0.000) 9.072 9.271 ( -3.885 -3.885 0.000) 5.494 9.278 ( -4.159 -4.159 0.000) 5.882 9.669 ( 3.177 3.177 0.000) 4.492 9.732 ( -0.344 -0.344 0.000) 0.486 9.765 ( -0.078 -0.078 0.000) 0.111 9.830 ( -3.787 -3.787 0.000) 5.356 10.414 ( 2.482 2.482 0.000) 3.510 10.448 ( 0.065 0.065 0.000) 0.091 10.518 ( 0.586 0.586 0.000) 0.829 10.554 ( -2.050 -2.050 0.000) 2.898 10.752 ( 8.701 8.701 0.000) 12.305 10.828 ( 2.634 2.634 0.000) 3.726 11.097 ( 0.387 0.387 0.000) 0.547 11.111 ( -0.856 -0.856 0.000) 1.211 11.690 ( 0.428 0.428 0.000) 0.606 11.773 ( -6.419 -6.419 0.000) 9.078 18.334 ( 1.391 1.391 0.000) 1.967 18.347 ( 0.242 0.242 0.000) 0.343 18.793 ( 4.397 4.397 0.000) 6.218 18.820 ( 2.319 2.319 0.000) 3.279 19.254 ( 3.240 3.240 0.000) 4.581 19.305 ( -1.047 -1.047 0.000) 1.481 20.285 ( -3.684 -3.684 0.000) 5.210 20.297 ( -4.562 -4.562 0.000) 6.451 ======================= Grid point 25 (7/36) ======================= q-point: ( 0.00 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.392 ( 0.000 0.000 20.571) 20.571 0.392 ( 0.000 -0.000 20.571) 20.571 1.068 ( 0.000 0.000 50.976) 50.976 2.053 ( 0.000 0.000 2.162) 2.162 2.053 ( 0.000 0.000 2.162) 2.162 2.303 ( -0.000 0.000 -1.226) 1.226 2.419 ( 0.000 0.000 16.266) 16.266 2.522 ( 0.000 0.000 26.275) 26.275 2.597 ( -0.000 -0.000 -3.136) 3.136 2.597 ( 0.000 -0.000 -3.136) 3.136 2.625 ( 0.000 0.000 -1.290) 1.290 2.822 ( 0.000 0.000 4.063) 4.063 2.822 ( 0.000 0.000 4.063) 4.063 3.047 ( 0.000 0.000 3.504) 3.504 3.226 ( 0.000 0.000 -5.784) 5.784 3.568 ( 0.000 0.000 5.673) 5.673 3.576 ( 0.000 0.000 -2.948) 2.948 3.783 ( 0.000 0.000 0.541) 0.541 3.783 ( 0.000 0.000 0.541) 0.541 3.997 ( 0.000 0.000 0.256) 0.256 4.096 ( 0.000 0.000 -0.285) 0.285 4.246 ( 0.000 0.000 3.340) 3.340 4.246 ( -0.000 -0.000 3.340) 3.340 4.393 ( 0.000 0.000 0.903) 0.903 4.535 ( -0.000 -0.000 4.823) 4.823 4.679 ( 0.000 0.000 -1.751) 1.751 4.679 ( 0.000 0.000 -1.751) 1.751 4.937 ( -0.000 0.000 11.103) 11.103 4.937 ( -0.000 -0.000 11.103) 11.103 4.995 ( -0.000 -0.000 7.881) 7.881 5.328 ( -0.000 0.000 5.629) 5.629 5.422 ( -0.000 0.000 2.354) 2.354 5.422 ( 0.000 0.000 2.354) 2.354 5.563 ( 0.000 0.000 -0.098) 0.098 5.690 ( 0.000 0.000 0.606) 0.606 5.690 ( 0.000 -0.000 0.606) 0.606 5.843 ( 0.000 0.000 0.976) 0.976 5.890 ( 0.000 0.000 10.226) 10.226 5.890 ( 0.000 0.000 10.226) 10.226 6.268 ( -0.000 0.000 -5.312) 5.312 6.544 ( 0.000 0.000 -5.865) 5.865 6.696 ( 0.000 0.000 -8.216) 8.216 6.954 ( 0.000 0.000 16.687) 16.687 7.048 ( 0.000 -0.000 -8.419) 8.419 7.057 ( -0.000 -0.000 -3.450) 3.450 7.469 ( 0.000 0.000 18.005) 18.005 7.656 ( -0.000 -0.000 -0.172) 0.172 7.656 ( 0.000 0.000 -0.172) 0.172 9.541 ( 0.000 0.000 1.710) 1.710 9.674 ( -0.000 0.000 -9.626) 9.626 9.674 ( 0.000 0.000 -9.626) 9.626 9.840 ( 0.000 0.000 -3.770) 3.770 9.840 ( -0.000 0.000 -3.770) 3.770 9.979 ( 0.000 0.000 -7.926) 7.926 10.065 ( 0.000 0.000 0.361) 0.361 10.324 ( 0.000 0.000 -5.264) 5.264 10.456 ( -0.000 0.000 0.757) 0.757 10.456 ( 0.000 0.000 0.757) 0.757 10.630 ( -0.000 0.000 -3.045) 3.045 11.033 ( 0.000 0.000 0.361) 0.361 11.141 ( 0.000 0.000 0.625) 0.625 11.491 ( 0.000 0.000 -4.236) 4.236 11.612 ( 0.000 0.000 -0.164) 0.164 11.612 ( 0.000 -0.000 -0.164) 0.164 18.205 ( 0.000 0.000 -1.202) 1.202 18.205 ( 0.000 0.000 -1.202) 1.202 18.531 ( 0.000 0.000 -2.636) 2.636 18.545 ( 0.000 0.000 -1.321) 1.321 19.079 ( 0.000 0.000 1.713) 1.713 19.405 ( 0.000 0.000 -2.295) 2.295 19.405 ( -0.000 0.000 -2.295) 2.295 20.526 ( 0.000 0.000 -5.098) 5.098 ======================= Grid point 26 (8/36) ======================= q-point: ( 0.20 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 28.224 0.000 8.308) 29.422 0.893 ( 20.984 0.000 21.167) 29.805 1.340 ( 30.793 0.000 32.175) 44.536 1.913 ( -13.319 0.000 12.388) 18.190 2.058 ( 0.292 0.000 0.730) 0.786 2.210 ( -8.153 0.000 4.744) 9.433 2.320 ( -14.697 0.000 -2.704) 14.944 2.359 ( -1.112 0.000 6.265) 6.363 2.433 ( 3.633 0.000 9.781) 10.434 2.755 ( -4.313 0.000 2.143) 4.816 2.769 ( 9.206 0.000 0.389) 9.215 2.879 ( 6.175 0.000 2.708) 6.743 3.029 ( -1.062 0.000 3.889) 4.031 3.129 ( 10.720 0.000 3.371) 11.238 3.147 ( -9.695 0.000 10.154) 14.040 3.256 ( 10.081 0.000 2.478) 10.381 3.510 ( -5.002 0.000 5.891) 7.728 3.658 ( -17.148 0.000 1.436) 17.208 3.738 ( -10.407 0.000 2.858) 10.792 3.938 ( 0.760 0.000 2.370) 2.489 4.033 ( -3.084 0.000 0.944) 3.225 4.119 ( -1.060 0.000 1.141) 1.557 4.165 ( -2.479 0.000 1.825) 3.078 4.563 ( 0.278 0.000 0.419) 0.503 4.588 ( 1.476 0.000 1.228) 1.920 4.665 ( -11.328 0.000 10.342) 15.338 4.709 ( 3.626 0.000 1.382) 3.881 4.943 ( 0.652 0.000 6.417) 6.450 4.977 ( 4.579 0.000 10.551) 11.502 5.123 ( 10.938 0.000 -4.742) 11.922 5.255 ( 1.681 0.000 0.677) 1.812 5.318 ( -7.312 0.000 -1.390) 7.443 5.474 ( -6.655 0.000 1.324) 6.786 5.573 ( -5.935 0.000 -4.136) 7.235 5.634 ( 3.639 0.000 3.181) 4.834 5.712 ( -2.162 0.000 1.573) 2.674 5.792 ( -2.668 0.000 8.425) 8.838 5.859 ( -1.857 0.000 8.576) 8.775 6.304 ( 23.544 0.000 1.429) 23.587 6.349 ( 7.041 0.000 -6.419) 9.527 6.673 ( -2.125 0.000 -7.841) 8.124 6.718 ( 14.020 0.000 -2.648) 14.268 7.039 ( -0.972 0.000 -4.131) 4.244 7.052 ( 0.365 0.000 -8.309) 8.317 7.064 ( 9.797 0.000 12.554) 15.925 7.394 ( -5.979 0.000 13.736) 14.981 7.647 ( -5.218 0.000 -5.059) 7.268 7.693 ( 1.584 0.000 3.290) 3.652 9.542 ( -1.269 0.000 -2.784) 3.059 9.614 ( -4.198 0.000 -5.804) 7.164 9.624 ( -5.885 0.000 -9.384) 11.077 9.738 ( -4.077 0.000 -3.991) 5.705 9.818 ( 0.090 0.000 -0.523) 0.531 9.973 ( -1.364 0.000 -5.171) 5.348 10.194 ( 8.017 0.000 0.251) 8.021 10.314 ( -0.721 0.000 -6.909) 6.946 10.452 ( -0.275 0.000 -0.931) 0.971 10.486 ( 1.391 0.000 -1.180) 1.824 10.623 ( -0.846 0.000 -1.586) 1.798 10.668 ( -22.776 0.000 20.004) 30.313 11.061 ( 2.276 0.000 0.408) 2.312 11.145 ( 0.257 0.000 0.567) 0.622 11.663 ( 4.749 0.000 -0.167) 4.752 12.018 ( 3.233 0.000 -8.330) 8.935 18.242 ( 3.116 0.000 -1.291) 3.373 18.258 ( 2.263 0.000 -2.809) 3.607 18.514 ( -1.302 0.000 -2.785) 3.074 18.540 ( 0.365 0.000 -2.900) 2.923 19.105 ( 2.700 0.000 1.340) 3.015 19.390 ( -1.692 0.000 -2.232) 2.801 20.019 ( 25.485 0.000 -28.774) 38.438 20.491 ( -3.022 0.000 -5.614) 6.375 ======================= Grid point 27 (9/36) ======================= q-point: ( 0.40 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 14.649 0.000 30.241) 33.602 1.413 ( 27.482 0.000 1.513) 27.524 1.564 ( -17.153 0.000 24.687) 30.061 1.922 ( -18.015 0.000 -2.825) 18.235 2.078 ( 1.622 0.000 0.196) 1.634 2.106 ( -2.279 0.000 -1.339) 2.644 2.193 ( 36.809 0.000 9.645) 38.052 2.407 ( 5.130 0.000 3.568) 6.248 2.571 ( -8.937 0.000 4.832) 10.160 2.581 ( 9.576 0.000 8.538) 12.830 2.849 ( -10.374 0.000 9.230) 13.886 2.862 ( -8.633 0.000 1.551) 8.772 3.072 ( 5.193 0.000 -2.435) 5.736 3.109 ( -3.384 0.000 -0.036) 3.384 3.134 ( 0.867 0.000 0.227) 0.896 3.260 ( -16.315 0.000 1.934) 16.429 3.341 ( -5.761 0.000 5.066) 7.672 3.415 ( -8.481 0.000 4.696) 9.695 3.714 ( 22.973 0.000 12.495) 26.151 4.016 ( 4.088 0.000 1.779) 4.458 4.064 ( 1.486 0.000 1.092) 1.844 4.125 ( -0.817 0.000 1.186) 1.440 4.147 ( 0.025 0.000 0.907) 0.908 4.208 ( -19.042 0.000 11.772) 22.387 4.570 ( -0.288 0.000 0.434) 0.521 4.625 ( -3.582 0.000 -0.524) 3.620 4.840 ( 6.780 0.000 3.899) 7.821 4.931 ( -1.385 0.000 6.053) 6.210 5.134 ( 8.746 0.000 6.322) 10.791 5.182 ( -0.787 0.000 -2.532) 2.651 5.208 ( -1.596 0.000 -1.273) 2.042 5.370 ( -6.482 0.000 1.481) 6.649 5.400 ( 0.463 0.000 -3.000) 3.035 5.412 ( -0.288 0.000 -0.857) 0.904 5.611 ( -2.270 0.000 8.076) 8.389 5.661 ( -2.902 0.000 6.161) 6.810 5.751 ( 0.834 0.000 7.926) 7.970 5.798 ( -2.883 0.000 7.910) 8.419 6.495 ( 6.035 0.000 -6.469) 8.847 6.602 ( -3.834 0.000 -6.513) 7.558 6.791 ( 19.676 0.000 -0.876) 19.696 6.997 ( 7.651 0.000 1.173) 7.741 7.017 ( 1.194 0.000 -0.359) 1.246 7.072 ( 2.102 0.000 -7.790) 8.068 7.240 ( -8.034 0.000 9.354) 12.331 7.243 ( -2.224 0.000 -3.540) 4.181 7.501 ( 1.129 0.000 5.948) 6.054 7.657 ( -5.897 0.000 5.661) 8.174 9.450 ( -3.051 0.000 -8.745) 9.262 9.480 ( -5.443 0.000 -8.485) 10.081 9.617 ( 2.334 0.000 1.349) 2.696 9.675 ( -2.801 0.000 -1.265) 3.073 9.856 ( 2.958 0.000 -0.804) 3.065 9.924 ( -3.033 0.000 -2.394) 3.864 10.297 ( 0.596 0.000 0.052) 0.598 10.300 ( -0.459 0.000 -5.443) 5.463 10.444 ( 1.633 0.000 1.733) 2.382 10.486 ( -1.279 0.000 -2.606) 2.903 10.508 ( 1.928 0.000 -0.805) 2.089 10.580 ( -3.306 0.000 -0.490) 3.342 11.112 ( 2.126 0.000 0.327) 2.151 11.143 ( -0.700 0.000 0.393) 0.803 11.802 ( 7.705 0.000 -0.651) 7.733 11.960 ( -6.280 0.000 -2.591) 6.793 18.298 ( 1.524 0.000 -1.934) 2.462 18.304 ( 1.602 0.000 -1.441) 2.155 18.498 ( 0.519 0.000 -3.263) 3.304 18.531 ( -1.560 0.000 -3.577) 3.902 19.200 ( 5.833 0.000 -0.083) 5.834 19.322 ( -4.805 0.000 -1.624) 5.072 20.315 ( 6.675 0.000 -15.741) 17.097 20.415 ( -3.845 0.000 -8.213) 9.069 ======================= Grid point 31 (10/36) ======================= q-point: ( 0.20 0.20 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 12.067 12.067 12.505) 21.156 1.099 ( 8.754 8.754 35.699) 37.785 1.721 ( 27.397 27.397 8.937) 39.763 1.776 ( -11.191 -11.191 16.387) 22.782 2.074 ( 1.127 1.127 3.756) 4.080 2.192 ( -7.812 -7.812 2.879) 11.416 2.239 ( -1.995 -1.995 1.250) 3.086 2.295 ( -4.853 -4.853 -2.384) 7.265 2.364 ( 0.125 0.125 10.715) 10.717 2.733 ( -2.579 -2.579 5.238) 6.383 2.738 ( -4.330 -4.330 6.150) 8.679 2.918 ( -8.659 -8.659 3.198) 12.657 2.994 ( 6.519 6.519 -0.781) 9.253 3.062 ( -1.936 -1.936 1.115) 2.956 3.233 ( -0.050 -0.050 0.081) 0.107 3.372 ( 14.883 14.883 7.975) 22.508 3.468 ( -4.300 -4.300 7.044) 9.305 3.619 ( -6.559 -6.559 1.297) 9.366 3.696 ( -3.605 -3.605 7.233) 8.849 3.870 ( -3.260 -3.260 2.207) 5.111 3.926 ( 4.852 4.852 -0.224) 6.865 4.103 ( 0.466 0.466 -0.337) 0.740 4.306 ( -6.386 -6.386 -1.931) 9.235 4.515 ( 8.600 8.600 1.387) 12.241 4.590 ( 1.297 1.297 3.749) 4.174 4.613 ( -6.847 -6.847 9.219) 13.370 4.875 ( -2.395 -2.395 11.328) 11.823 4.901 ( -2.652 -2.652 7.037) 7.974 4.915 ( 4.446 4.446 4.855) 7.944 5.186 ( 3.144 3.144 -7.165) 8.433 5.186 ( -6.996 -6.996 -2.138) 10.123 5.341 ( -6.801 -6.801 1.558) 9.743 5.379 ( 7.380 7.380 -0.249) 10.440 5.473 ( -1.592 -1.592 1.208) 2.555 5.545 ( -10.479 -10.479 10.848) 18.366 5.745 ( 2.685 2.685 -2.996) 4.837 5.941 ( 4.499 4.499 4.276) 7.666 5.993 ( 3.410 3.410 9.747) 10.874 6.300 ( 6.130 6.130 -2.818) 9.116 6.442 ( 8.005 8.005 -2.742) 11.648 6.707 ( 0.688 0.688 -10.331) 10.377 6.822 ( 9.197 9.197 0.632) 13.022 7.031 ( -0.669 -0.669 -4.864) 4.955 7.041 ( 0.077 0.077 -6.401) 6.402 7.154 ( 7.136 7.136 7.759) 12.730 7.355 ( -5.069 -5.069 9.904) 12.226 7.597 ( -7.309 -7.309 3.843) 11.028 7.637 ( -0.865 -0.865 1.077) 1.630 9.491 ( -6.187 -6.187 -8.483) 12.186 9.522 ( -7.287 -7.287 -6.024) 11.937 9.606 ( 0.226 0.226 1.352) 1.390 9.748 ( -1.180 -1.180 -2.915) 3.359 9.756 ( -0.438 -0.438 -2.626) 2.698 9.955 ( -2.575 -2.575 -3.298) 4.913 10.272 ( 4.506 4.506 0.557) 6.397 10.315 ( -0.041 -0.041 -8.573) 8.573 10.435 ( 0.271 0.271 -3.820) 3.840 10.491 ( -0.277 -0.277 7.645) 7.655 10.554 ( -1.003 -1.003 -4.123) 4.360 10.744 ( 2.405 2.405 6.953) 7.740 11.067 ( 0.888 0.888 0.059) 1.258 11.144 ( -0.189 -0.189 0.467) 0.538 11.652 ( 1.424 1.424 0.132) 2.019 12.007 ( -2.588 -2.588 -4.774) 6.016 18.245 ( 1.787 1.787 -0.995) 2.716 18.293 ( 1.782 1.782 -1.890) 3.150 18.569 ( 2.044 2.044 -3.415) 4.474 18.593 ( 3.491 3.491 -6.087) 7.837 19.125 ( 2.188 2.188 1.195) 3.317 19.362 ( -1.685 -1.685 -1.551) 2.844 20.148 ( 7.598 7.598 -23.072) 25.451 20.445 ( -3.919 -3.919 -5.760) 7.994 ======================= Grid point 32 (11/36) ======================= q-point: ( 0.40 0.20 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 19.349 -3.129 14.642) 24.465 1.370 ( 20.036 -1.476 26.909) 33.582 1.496 ( -14.068 -5.348 22.160) 26.788 1.870 ( -20.839 -5.578 5.923) 22.371 2.062 ( 1.055 -0.790 0.749) 1.516 2.114 ( -3.064 -0.917 -0.025) 3.198 2.186 ( 7.981 -6.239 3.563) 10.738 2.403 ( -5.630 -11.731 6.099) 14.371 2.507 ( 11.920 5.518 2.371) 13.348 2.533 ( 3.013 -4.156 6.410) 8.212 2.650 ( -2.126 -3.071 7.180) 8.093 2.829 ( -3.126 -1.701 -1.341) 3.803 3.071 ( 3.675 -2.360 -1.396) 4.585 3.124 ( 2.257 3.078 -3.029) 4.872 3.213 ( 0.023 3.022 3.150) 4.366 3.322 ( -7.622 0.265 5.452) 9.375 3.444 ( -3.400 7.068 3.869) 8.745 3.531 ( -12.416 11.371 4.912) 17.538 3.776 ( 16.622 4.417 4.182) 17.700 3.942 ( 10.650 -1.531 5.165) 11.935 4.035 ( -2.726 -1.221 -1.742) 3.457 4.091 ( -1.110 -0.403 0.300) 1.219 4.161 ( -2.286 -0.788 2.656) 3.592 4.332 ( -14.485 6.944 11.105) 19.529 4.614 ( 3.779 4.768 2.330) 6.515 4.709 ( -1.793 4.240 1.872) 4.969 4.839 ( 5.509 0.416 4.127) 6.896 4.935 ( 1.739 -3.319 4.890) 6.161 4.999 ( 5.245 -5.965 9.774) 12.595 5.077 ( -3.467 -7.036 -2.127) 8.127 5.114 ( -4.264 -4.441 -1.462) 6.328 5.224 ( -9.683 -10.472 6.348) 15.612 5.413 ( 0.347 -8.101 3.820) 8.963 5.431 ( -0.658 -3.571 0.489) 3.664 5.577 ( 7.531 7.575 -0.200) 10.683 5.709 ( -4.710 7.540 -1.697) 9.050 5.963 ( -0.061 11.224 8.381) 14.008 5.981 ( -1.798 11.486 9.927) 15.287 6.502 ( 8.788 1.762 -6.987) 11.365 6.650 ( -4.985 3.111 -8.894) 10.660 6.730 ( 17.204 -3.622 -0.298) 17.584 6.995 ( -4.023 -1.709 -4.075) 5.976 7.039 ( 9.545 3.105 6.704) 12.070 7.054 ( 1.526 -1.137 -7.374) 7.615 7.179 ( -10.237 -6.373 -1.316) 12.131 7.238 ( -5.852 1.714 5.230) 8.033 7.485 ( 4.708 -2.665 9.411) 10.855 7.617 ( -3.613 -3.570 4.127) 6.545 9.359 ( -3.652 -7.008 -6.376) 10.154 9.377 ( -4.927 -7.010 -4.916) 9.878 9.639 ( 2.342 1.564 1.553) 3.216 9.694 ( -2.645 1.455 -1.115) 3.218 9.805 ( 3.225 -3.259 -2.276) 5.119 9.883 ( -3.802 -3.346 -2.519) 5.657 10.302 ( 0.142 0.448 -3.705) 3.735 10.311 ( -0.579 0.864 -7.851) 7.920 10.465 ( 2.107 0.205 -5.174) 5.590 10.507 ( -1.310 0.990 -4.462) 4.754 10.603 ( 6.447 8.964 3.210) 11.499 10.727 ( -3.978 10.467 4.147) 11.940 11.099 ( 1.850 -0.840 -0.052) 2.032 11.133 ( -1.071 -0.972 0.168) 1.456 11.747 ( 6.759 -4.008 -0.089) 7.858 11.900 ( -6.809 -5.099 -1.509) 8.640 18.296 ( 2.335 0.927 -0.961) 2.690 18.321 ( 0.301 1.071 -1.164) 1.610 18.601 ( 1.017 6.321 -4.818) 8.013 18.619 ( -0.351 7.397 -6.128) 9.612 19.208 ( 5.210 1.011 0.078) 5.307 19.311 ( -3.686 -0.653 -1.104) 3.902 20.265 ( 3.979 -3.932 -12.884) 14.047 20.350 ( -4.390 -5.440 -7.358) 10.149 ======================= Grid point 37 (12/36) ======================= q-point: ( 0.40 0.40 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 8.306 8.306 10.612) 15.830 1.376 ( -5.644 -5.644 19.736) 21.289 1.389 ( 4.203 4.203 36.946) 37.421 1.635 ( -16.074 -16.074 21.421) 31.235 2.004 ( -2.381 -2.381 3.263) 4.689 2.073 ( 0.986 0.986 3.107) 3.406 2.088 ( -9.785 -9.785 6.650) 15.352 2.114 ( -2.634 -2.634 3.791) 5.315 2.507 ( 2.160 2.160 1.247) 3.299 2.560 ( -2.122 -2.122 1.124) 3.204 2.758 ( 5.606 5.606 -2.087) 8.198 2.811 ( -0.536 -0.536 -0.798) 1.101 3.053 ( 1.060 1.060 -2.525) 2.937 3.114 ( -3.848 -3.848 -1.648) 5.687 3.277 ( 3.618 3.618 3.799) 6.372 3.314 ( -0.047 -0.047 4.018) 4.018 3.604 ( 8.936 8.936 4.414) 13.386 3.793 ( -0.426 -0.426 2.652) 2.720 3.808 ( 7.180 7.180 0.218) 10.156 3.960 ( 1.838 1.838 -2.445) 3.568 3.993 ( -3.296 -3.296 -4.928) 6.783 4.043 ( -4.689 -4.689 0.976) 6.703 4.242 ( 9.562 9.562 10.939) 17.394 4.423 ( -2.082 -2.082 6.008) 6.691 4.693 ( 3.307 3.307 7.145) 8.540 4.770 ( -1.139 -1.139 7.287) 7.462 4.772 ( -1.818 -1.818 16.527) 16.726 4.917 ( -9.821 -9.821 9.210) 16.665 4.928 ( 8.531 8.531 -0.228) 12.067 4.952 ( -0.731 -0.731 0.599) 1.194 5.002 ( -5.511 -5.511 2.894) 8.314 5.107 ( -3.313 -3.313 -3.486) 5.840 5.241 ( -2.655 -2.655 3.257) 4.970 5.323 ( -5.904 -5.904 0.209) 8.352 5.743 ( 6.017 6.017 -0.750) 8.543 5.804 ( 0.615 0.615 -0.546) 1.027 6.140 ( 5.215 5.215 9.557) 12.072 6.170 ( 3.612 3.612 10.201) 11.408 6.596 ( 6.364 6.364 -10.017) 13.466 6.684 ( -1.240 -1.240 -10.268) 10.417 6.719 ( 4.322 4.322 -1.224) 6.233 6.890 ( -8.624 -8.624 -1.991) 12.357 7.041 ( 0.128 0.128 -7.119) 7.121 7.066 ( -2.634 -2.634 -6.589) 7.569 7.148 ( 7.216 7.216 10.117) 14.370 7.334 ( -3.174 -3.174 18.882) 19.409 7.347 ( 1.221 1.221 -1.668) 2.401 7.513 ( -6.773 -6.773 4.068) 10.407 9.238 ( -2.843 -2.843 -3.230) 5.157 9.253 ( -3.850 -3.850 -2.474) 5.981 9.680 ( 2.314 2.314 0.137) 3.275 9.727 ( -0.188 -0.188 -3.940) 3.949 9.750 ( -0.086 -0.086 0.542) 0.556 9.806 ( -3.503 -3.503 -2.306) 5.465 10.315 ( 0.650 0.650 -8.435) 8.485 10.323 ( 0.047 0.047 -10.373) 10.373 10.478 ( 1.050 1.050 -3.719) 4.004 10.502 ( -0.921 -0.921 -3.964) 4.173 10.807 ( 7.951 7.951 3.230) 11.699 10.880 ( 2.065 2.065 3.097) 4.257 11.092 ( 0.299 0.299 -0.516) 0.667 11.108 ( -1.089 -1.089 -0.346) 1.579 11.696 ( 0.507 0.507 0.602) 0.936 11.774 ( -5.858 -5.858 0.024) 8.284 18.328 ( 1.477 1.477 -0.535) 2.157 18.341 ( 0.398 0.398 -0.601) 0.824 18.715 ( 3.453 3.453 -7.352) 8.827 18.732 ( 2.114 2.114 -8.118) 8.651 19.254 ( 3.000 3.000 -0.035) 4.242 19.300 ( -0.886 -0.886 -0.485) 1.343 20.194 ( -1.560 -1.560 -8.329) 8.616 20.229 ( -4.641 -4.641 -6.424) 9.184 ======================= Grid point 50 (13/36) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 0.000 0.000 21.980) 21.980 0.819 ( -0.000 0.000 21.980) 21.980 1.973 ( 0.000 0.000 38.011) 38.011 2.073 ( 0.000 -0.000 -0.354) 0.354 2.073 ( 0.000 0.000 -0.354) 0.354 2.279 ( 0.000 0.000 -0.857) 0.857 2.537 ( -0.000 -0.000 -2.947) 2.947 2.537 ( 0.000 0.000 -2.947) 2.947 2.597 ( 0.000 0.000 -1.140) 1.140 2.684 ( 0.000 0.000 14.360) 14.360 2.920 ( 0.000 0.000 5.498) 5.498 2.920 ( -0.000 0.000 5.498) 5.498 3.120 ( -0.000 -0.000 -4.627) 4.627 3.150 ( 0.000 0.000 6.591) 6.591 3.280 ( -0.000 -0.000 40.823) 40.823 3.526 ( 0.000 0.000 -1.201) 1.201 3.673 ( 0.000 0.000 4.538) 4.538 3.809 ( 0.000 0.000 2.101) 2.101 3.809 ( -0.000 -0.000 2.101) 2.101 4.004 ( 0.000 -0.000 0.409) 0.409 4.088 ( 0.000 0.000 -0.514) 0.514 4.326 ( 0.000 0.000 4.101) 4.101 4.326 ( 0.000 0.000 4.101) 4.101 4.431 ( 0.000 -0.000 3.253) 3.253 4.666 ( 0.000 0.000 0.327) 0.327 4.666 ( 0.000 -0.000 0.327) 0.327 4.702 ( 0.000 0.000 12.702) 12.702 5.106 ( 0.000 0.000 4.542) 4.542 5.106 ( 0.000 0.000 4.542) 4.542 5.191 ( 0.000 0.000 10.870) 10.870 5.457 ( 0.000 0.000 -0.528) 0.528 5.457 ( 0.000 0.000 -0.528) 0.528 5.520 ( 0.000 0.000 14.153) 14.153 5.570 ( 0.000 0.000 1.039) 1.039 5.863 ( 0.000 0.000 18.765) 18.765 5.863 ( 0.000 0.000 18.765) 18.765 5.882 ( 0.000 0.000 3.414) 3.414 6.133 ( 0.000 0.000 13.370) 13.370 6.133 ( -0.000 -0.000 13.370) 13.370 6.148 ( 0.000 0.000 -6.827) 6.827 6.398 ( 0.000 -0.000 -8.693) 8.693 6.530 ( 0.000 0.000 -8.239) 8.239 6.821 ( -0.000 0.000 -13.797) 13.797 6.962 ( 0.000 -0.000 -5.727) 5.727 7.359 ( 0.000 0.000 23.128) 23.128 7.676 ( 0.000 0.000 3.033) 3.033 7.676 ( -0.000 -0.000 3.033) 3.033 7.896 ( 0.000 0.000 23.614) 23.614 9.425 ( 0.000 0.000 -14.366) 14.366 9.425 ( 0.000 0.000 -14.366) 14.366 9.569 ( 0.000 0.000 0.596) 0.596 9.735 ( 0.000 0.000 -6.914) 6.914 9.735 ( -0.000 -0.000 -6.914) 6.914 9.744 ( 0.000 0.000 -15.690) 15.690 10.076 ( 0.000 0.000 0.837) 0.837 10.165 ( -0.000 -0.000 -10.655) 10.655 10.438 ( 0.000 0.000 -3.178) 3.178 10.438 ( 0.000 0.000 -3.178) 3.178 10.549 ( 0.000 0.000 -4.683) 4.683 11.043 ( 0.000 0.000 0.699) 0.699 11.156 ( 0.000 0.000 0.723) 0.723 11.364 ( -0.000 0.000 -8.511) 8.511 11.607 ( 0.000 -0.000 -0.365) 0.365 11.607 ( -0.000 -0.000 -0.365) 0.365 18.173 ( -0.000 -0.000 -1.901) 1.901 18.173 ( -0.000 -0.000 -1.901) 1.901 18.462 ( 0.000 0.000 -3.905) 3.905 18.507 ( 0.000 -0.000 -2.377) 2.377 19.132 ( 0.000 -0.000 3.558) 3.558 19.345 ( 0.000 0.000 -3.481) 3.481 19.345 ( 0.000 0.000 -3.481) 3.481 20.384 ( 0.000 0.000 -8.923) 8.923 ======================= Grid point 51 (14/36) ======================= q-point: ( 0.20 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( 18.120 0.000 14.954) 23.494 1.202 ( 27.061 0.000 14.850) 30.868 2.039 ( -1.880 0.000 3.230) 3.737 2.044 ( -2.783 0.000 2.548) 3.773 2.094 ( 10.556 0.000 29.275) 31.120 2.251 ( -3.431 0.000 0.784) 3.519 2.285 ( -13.075 0.000 -0.874) 13.104 2.466 ( -1.548 0.000 2.900) 3.287 2.726 ( -7.504 0.000 10.264) 12.714 2.776 ( 5.002 0.000 0.552) 5.032 2.845 ( 8.545 0.000 10.531) 13.562 2.935 ( 1.557 0.000 3.338) 3.684 3.116 ( -1.089 0.000 -2.086) 2.353 3.141 ( -0.476 0.000 6.879) 6.896 3.299 ( -12.673 0.000 5.811) 13.941 3.566 ( 9.998 0.000 19.594) 21.997 3.631 ( 5.839 0.000 11.757) 13.127 3.694 ( -13.884 0.000 2.137) 14.048 3.816 ( -5.176 0.000 4.804) 7.062 3.996 ( 1.519 0.000 2.885) 3.261 4.046 ( -2.170 0.000 0.143) 2.174 4.169 ( -3.817 0.000 4.138) 5.630 4.235 ( -5.164 0.000 5.339) 7.428 4.531 ( 5.722 0.000 -1.976) 6.053 4.610 ( -2.075 0.000 1.103) 2.350 4.817 ( 6.917 0.000 10.026) 12.181 4.909 ( -2.458 0.000 7.137) 7.548 5.035 ( 4.378 0.000 6.624) 7.940 5.141 ( 3.424 0.000 4.419) 5.590 5.187 ( -0.900 0.000 6.845) 6.903 5.281 ( -9.660 0.000 -2.183) 9.903 5.285 ( -6.803 0.000 6.723) 9.565 5.501 ( -3.778 0.000 -1.470) 4.054 5.519 ( -4.760 0.000 2.658) 5.452 5.818 ( 2.736 0.000 15.791) 16.026 5.883 ( -0.848 0.000 13.302) 13.329 5.999 ( -0.282 0.000 11.960) 11.964 6.096 ( -2.872 0.000 12.932) 13.247 6.219 ( 5.960 0.000 -5.995) 8.453 6.368 ( 19.823 0.000 5.647) 20.612 6.512 ( -1.728 0.000 -8.070) 8.253 6.649 ( 19.363 0.000 -2.749) 19.557 6.830 ( 0.933 0.000 -13.202) 13.235 6.932 ( -2.305 0.000 -6.050) 6.474 7.367 ( -1.213 0.000 14.523) 14.573 7.590 ( -7.203 0.000 5.783) 9.237 7.667 ( 0.347 0.000 8.764) 8.771 7.927 ( 1.413 0.000 20.115) 20.165 9.337 ( -6.264 0.000 -13.532) 14.912 9.388 ( -4.068 0.000 -13.689) 14.281 9.595 ( 1.193 0.000 -0.872) 1.478 9.613 ( -4.516 0.000 -8.687) 9.791 9.758 ( 1.927 0.000 -5.047) 5.402 9.804 ( 1.861 0.000 -11.648) 11.795 10.161 ( 0.346 0.000 -8.769) 8.776 10.192 ( 7.873 0.000 -0.496) 7.889 10.382 ( -3.120 0.000 -8.213) 8.786 10.406 ( -2.367 0.000 -3.743) 4.428 10.594 ( 1.646 0.000 -2.006) 2.595 10.897 ( -23.451 0.000 3.955) 23.782 11.072 ( 1.753 0.000 0.583) 1.847 11.157 ( -0.019 0.000 0.445) 0.445 11.656 ( 4.493 0.000 -0.533) 4.524 11.857 ( 7.428 0.000 -7.275) 10.397 18.203 ( 2.255 0.000 -2.571) 3.420 18.208 ( 2.948 0.000 -2.058) 3.595 18.442 ( -1.703 0.000 -4.127) 4.465 18.476 ( -1.682 0.000 -3.421) 3.812 19.148 ( 1.673 0.000 2.983) 3.420 19.334 ( -1.247 0.000 -3.125) 3.364 19.633 ( 19.943 0.000 -12.492) 23.532 20.338 ( -4.184 0.000 -9.385) 10.275 ======================= Grid point 52 (15/36) ======================= q-point: ( 0.40 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( 20.854 0.000 5.203) 21.493 1.696 ( 17.285 0.000 16.490) 23.890 1.871 ( -14.794 0.000 -1.674) 14.889 1.953 ( -6.843 0.000 11.219) 13.142 2.090 ( -3.134 0.000 1.012) 3.294 2.121 ( -6.132 0.000 3.334) 6.980 2.493 ( 22.693 0.000 15.287) 27.362 2.527 ( 6.682 0.000 7.138) 9.778 2.692 ( 2.531 0.000 2.505) 3.561 2.705 ( -8.406 0.000 9.056) 12.356 2.982 ( 2.546 0.000 10.225) 10.538 3.011 ( 3.838 0.000 -0.460) 3.865 3.059 ( -8.531 0.000 8.614) 12.123 3.083 ( -1.858 0.000 -2.144) 2.837 3.192 ( 2.533 0.000 6.031) 6.541 3.406 ( -18.262 0.000 10.398) 21.015 3.434 ( -4.535 0.000 4.176) 6.165 3.508 ( -10.296 0.000 5.445) 11.648 4.043 ( 13.110 0.000 13.291) 18.669 4.060 ( 2.778 0.000 2.050) 3.452 4.099 ( 9.025 0.000 7.089) 11.476 4.158 ( 1.126 0.000 2.768) 2.989 4.195 ( 1.599 0.000 5.895) 6.108 4.517 ( -13.467 0.000 13.474) 19.050 4.580 ( -0.053 0.000 0.628) 0.630 4.634 ( -7.721 0.000 6.143) 9.867 4.975 ( 7.511 0.000 9.815) 12.359 5.117 ( -4.752 0.000 6.228) 7.834 5.125 ( -0.604 0.000 2.760) 2.825 5.148 ( -3.000 0.000 -3.011) 4.251 5.248 ( 6.101 0.000 2.355) 6.539 5.311 ( 4.549 0.000 -3.637) 5.824 5.400 ( -4.658 0.000 1.040) 4.773 5.425 ( -3.835 0.000 2.642) 4.657 5.854 ( -0.323 0.000 14.356) 14.359 5.865 ( 0.310 0.000 14.133) 14.136 5.980 ( 0.365 0.000 14.324) 14.329 6.027 ( -3.227 0.000 14.235) 14.596 6.353 ( 5.800 0.000 -7.306) 9.328 6.454 ( -3.653 0.000 -7.825) 8.635 6.787 ( 13.735 0.000 -0.676) 13.752 6.877 ( -2.153 0.000 -7.918) 8.205 6.882 ( 8.052 0.000 -8.748) 11.890 7.069 ( 17.698 0.000 1.857) 17.795 7.206 ( -13.783 0.000 1.056) 13.823 7.386 ( -12.017 0.000 5.500) 13.216 7.758 ( 7.427 0.000 18.655) 20.079 7.902 ( -4.464 0.000 18.508) 19.039 9.234 ( -1.982 0.000 -12.399) 12.557 9.273 ( -5.012 0.000 -11.962) 12.970 9.581 ( 0.581 0.000 -8.010) 8.031 9.600 ( -0.663 0.000 -4.257) 4.309 9.803 ( 1.928 0.000 -4.207) 4.627 9.826 ( -0.002 0.000 -7.575) 7.575 10.212 ( 4.746 0.000 -3.484) 5.888 10.297 ( 0.115 0.000 -3.339) 3.341 10.335 ( -1.067 0.000 -11.045) 11.096 10.365 ( -2.844 0.000 -3.777) 4.728 10.556 ( -5.255 0.000 1.654) 5.509 10.582 ( -2.556 0.000 -0.650) 2.637 11.117 ( 1.994 0.000 0.083) 1.996 11.149 ( -0.888 0.000 0.046) 0.889 11.779 ( 6.320 0.000 -1.655) 6.533 11.889 ( -3.026 0.000 -4.297) 5.256 18.252 ( 2.107 0.000 -2.443) 3.226 18.267 ( 1.467 0.000 -2.069) 2.536 18.413 ( -0.171 0.000 -4.978) 4.981 18.441 ( -1.891 0.000 -5.056) 5.398 19.207 ( 3.669 0.000 0.917) 3.782 19.286 ( -3.260 0.000 -1.675) 3.665 19.997 ( 13.188 0.000 -14.650) 19.711 20.212 ( -7.651 0.000 -11.365) 13.700 ======================= Grid point 56 (16/36) ======================= q-point: ( 0.20 0.20 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 9.811 9.811 18.586) 23.194 1.528 ( 19.377 19.377 10.763) 29.441 1.956 ( -4.722 -4.722 3.058) 7.345 2.085 ( 1.245 1.245 10.220) 10.371 2.170 ( 2.641 2.641 11.912) 12.484 2.255 ( -4.052 -4.052 -1.420) 5.904 2.283 ( -7.815 -7.815 5.464) 12.328 2.294 ( 5.550 5.550 8.171) 11.330 2.669 ( -4.023 -4.023 13.503) 14.653 2.831 ( 0.435 0.435 6.114) 6.145 2.843 ( 0.024 0.024 5.132) 5.132 2.961 ( 5.034 5.034 -1.680) 7.315 3.065 ( -8.783 -8.783 10.061) 15.985 3.095 ( -4.652 -4.652 2.122) 6.912 3.273 ( -0.171 -0.171 3.180) 3.189 3.598 ( -2.421 -2.421 5.475) 6.458 3.644 ( 3.906 3.906 18.908) 19.698 3.662 ( -6.382 -6.382 3.185) 9.570 3.870 ( -0.341 -0.341 7.979) 7.994 3.924 ( -2.705 -2.705 2.973) 4.844 3.941 ( 4.245 4.245 3.512) 6.956 4.096 ( 0.800 0.800 -0.417) 1.206 4.299 ( -4.624 -4.624 1.985) 6.834 4.552 ( 7.509 7.509 2.077) 10.821 4.725 ( 2.123 2.123 9.453) 9.918 4.823 ( -4.544 -4.544 7.778) 10.089 4.949 ( 1.761 1.761 4.588) 5.220 5.011 ( 0.709 0.709 3.519) 3.659 5.083 ( -1.930 -1.930 0.815) 2.848 5.159 ( -3.317 -3.317 0.312) 4.701 5.193 ( -1.964 -1.964 11.803) 12.125 5.361 ( 4.839 4.839 -0.979) 6.914 5.514 ( -1.048 -1.048 3.209) 3.535 5.534 ( -7.667 -7.667 19.179) 22.032 5.655 ( 3.496 3.496 -4.482) 6.674 5.804 ( -7.763 -7.763 13.968) 17.766 6.149 ( 5.530 5.530 14.847) 16.780 6.226 ( 2.842 2.842 -4.497) 6.031 6.256 ( 4.928 4.928 15.549) 17.040 6.400 ( 8.655 8.655 -0.988) 12.280 6.518 ( 0.111 0.111 -8.304) 8.305 6.800 ( 12.557 12.557 -1.493) 17.821 6.834 ( 0.725 0.725 -12.574) 12.615 6.913 ( -1.563 -1.563 -6.517) 6.882 7.381 ( -0.127 -0.127 10.994) 10.995 7.447 ( -9.551 -9.551 3.474) 13.947 7.737 ( 2.626 2.626 11.444) 12.032 7.894 ( -2.159 -2.159 21.613) 21.828 9.272 ( -5.105 -5.105 -12.764) 14.665 9.350 ( -3.639 -3.639 -10.937) 12.087 9.620 ( 1.027 1.027 -2.589) 2.968 9.637 ( -0.957 -0.957 -7.351) 7.475 9.648 ( -0.995 -0.995 -7.475) 7.607 9.841 ( -0.425 -0.425 -7.644) 7.667 10.114 ( -0.935 -0.935 -10.272) 10.357 10.306 ( 3.051 3.051 0.873) 4.402 10.334 ( -1.844 -1.844 -6.198) 6.724 10.386 ( 0.468 0.468 -9.756) 9.779 10.610 ( -0.995 -0.995 1.642) 2.163 10.839 ( -3.365 -3.365 1.567) 5.011 11.067 ( 0.471 0.471 -0.037) 0.668 11.152 ( -0.506 -0.506 0.200) 0.743 11.653 ( 1.707 1.707 0.008) 2.414 11.896 ( 0.887 0.887 -5.894) 6.026 18.219 ( 2.061 2.061 -1.511) 3.283 18.245 ( 2.433 2.433 -2.771) 4.419 18.455 ( 1.113 1.113 -6.497) 6.684 18.491 ( 0.339 0.339 -4.487) 4.513 19.162 ( 1.484 1.484 2.561) 3.311 19.321 ( -0.947 -0.947 -2.404) 2.752 19.769 ( 10.447 10.447 -14.360) 20.604 20.289 ( -4.370 -4.370 -9.476) 11.314 ======================= Grid point 57 (17/36) ======================= q-point: ( 0.40 0.20 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( 19.306 -0.799 12.991) 23.283 1.779 ( -13.446 -4.334 7.815) 16.145 1.864 ( 11.383 9.120 14.409) 20.503 2.032 ( -6.038 2.862 6.942) 9.635 2.083 ( -1.215 -0.378 1.555) 2.010 2.149 ( -5.618 2.310 3.749) 7.138 2.349 ( 10.534 -10.185 11.673) 18.734 2.562 ( 11.624 2.342 3.031) 12.239 2.645 ( -0.080 -4.447 5.491) 7.066 2.668 ( -12.080 -4.913 15.198) 20.026 2.831 ( -2.778 -7.212 7.825) 10.998 2.861 ( -5.342 -10.443 10.559) 15.782 3.054 ( 3.392 -0.823 -0.344) 3.507 3.085 ( 2.225 3.231 -0.864) 4.017 3.283 ( 2.673 3.218 3.742) 5.613 3.424 ( -9.180 0.939 4.726) 10.368 3.547 ( -0.993 7.247 6.217) 9.600 3.660 ( -10.924 10.273 7.606) 16.814 3.865 ( 9.113 -7.828 4.513) 12.833 4.012 ( -2.184 -6.626 -0.575) 7.000 4.034 ( 4.923 -3.275 2.833) 6.556 4.098 ( -1.032 -0.196 0.287) 1.090 4.330 ( 10.383 6.448 14.662) 19.088 4.609 ( -11.822 4.005 15.176) 19.650 4.664 ( 3.323 7.493 2.362) 8.530 4.757 ( -3.477 8.006 3.862) 9.545 4.943 ( 3.222 -3.220 3.775) 5.916 5.004 ( -2.271 -4.698 -4.479) 6.877 5.049 ( 0.327 -3.896 3.517) 5.259 5.112 ( -4.138 -1.320 12.818) 13.534 5.239 ( 5.488 -2.395 4.437) 7.452 5.356 ( -5.619 -2.860 7.691) 9.945 5.457 ( 4.502 5.412 1.985) 7.314 5.571 ( -6.206 4.739 4.804) 9.168 5.623 ( 4.937 -7.127 8.734) 12.307 5.716 ( -3.326 -5.975 8.780) 11.129 6.204 ( 1.123 11.374 14.288) 18.297 6.232 ( -1.822 11.939 13.390) 18.032 6.354 ( 6.572 1.150 -7.438) 9.992 6.470 ( -3.793 1.372 -8.719) 9.607 6.742 ( 16.193 -3.991 2.041) 16.802 6.856 ( 1.679 -0.811 -10.489) 10.653 6.878 ( -0.061 -0.895 -7.696) 7.748 7.108 ( 13.283 3.525 0.656) 13.758 7.153 ( -15.224 -6.088 2.177) 16.540 7.342 ( -6.855 -1.802 3.808) 8.046 7.780 ( 3.032 0.860 18.543) 18.809 7.854 ( -2.612 -4.263 19.620) 20.247 9.191 ( -1.144 -3.258 -10.171) 10.741 9.240 ( -5.164 -2.448 -8.654) 10.371 9.605 ( 0.770 1.534 -7.904) 8.088 9.629 ( -0.763 1.813 -3.745) 4.230 9.712 ( 3.731 -4.719 -6.993) 9.225 9.792 ( -3.520 -3.785 -6.387) 8.217 10.136 ( 3.150 -3.871 -8.972) 10.267 10.236 ( -5.480 -5.541 -5.791) 9.709 10.340 ( 2.006 1.301 -6.760) 7.170 10.401 ( -2.594 2.614 -4.144) 5.544 10.643 ( 5.738 9.104 0.213) 10.763 10.766 ( -4.591 9.812 -0.503) 10.844 11.095 ( 1.857 -1.517 -0.370) 2.426 11.133 ( -1.405 -1.464 -0.251) 2.044 11.740 ( 5.648 -2.738 -0.635) 6.309 11.855 ( -4.327 -3.128 -2.907) 6.079 18.272 ( 2.317 1.828 -1.391) 3.263 18.290 ( 1.019 1.837 -1.891) 2.826 18.470 ( 0.234 3.969 -7.995) 8.929 18.481 ( -0.791 3.178 -6.611) 7.378 19.216 ( 3.377 1.028 0.835) 3.628 19.285 ( -2.629 0.108 -1.285) 2.928 19.990 ( 9.389 -0.432 -13.297) 16.284 20.164 ( -7.060 -4.091 -10.572) 13.355 ======================= Grid point 62 (18/36) ======================= q-point: ( 0.40 0.40 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( 9.019 9.019 17.561) 21.705 1.690 ( -5.768 -5.768 15.418) 17.443 1.956 ( 0.585 0.585 12.287) 12.315 2.017 ( -4.772 -4.772 9.729) 11.841 2.118 ( 3.740 3.740 2.519) 5.858 2.170 ( -0.063 -0.063 6.056) 6.057 2.222 ( 0.972 0.972 13.858) 13.927 2.386 ( -13.033 -13.033 16.592) 24.799 2.605 ( -0.233 -0.233 13.833) 13.837 2.629 ( -0.023 -0.023 6.044) 6.044 2.744 ( 1.799 1.799 3.113) 4.021 2.803 ( -0.685 -0.685 0.564) 1.121 3.036 ( 0.480 0.480 0.697) 0.973 3.102 ( -3.116 -3.116 0.255) 4.414 3.330 ( 2.147 2.147 1.555) 3.412 3.379 ( -2.801 -2.801 2.480) 4.673 3.719 ( 8.306 8.306 6.646) 13.496 3.795 ( 3.373 3.373 -1.421) 4.977 3.865 ( -0.092 -0.092 4.244) 4.246 3.884 ( -4.400 -4.400 -4.467) 7.660 3.979 ( 1.198 1.198 2.088) 2.689 4.067 ( -3.239 -3.239 1.341) 4.772 4.486 ( 7.296 7.296 13.350) 16.873 4.601 ( -2.888 -2.888 11.440) 12.148 4.824 ( 1.608 1.608 1.272) 2.606 4.861 ( -1.992 -1.992 -3.590) 4.563 4.890 ( 7.146 7.146 1.229) 10.180 4.997 ( -0.087 -0.087 11.073) 11.074 4.997 ( -0.239 -0.239 3.671) 3.686 5.072 ( -3.464 -3.464 7.946) 9.335 5.200 ( 1.761 1.761 9.248) 9.577 5.304 ( -2.729 -2.729 26.027) 26.312 5.351 ( -4.725 -4.725 2.935) 7.298 5.437 ( -8.543 -8.543 18.786) 22.335 5.707 ( 6.233 6.233 -2.562) 9.180 5.766 ( 1.376 1.376 -2.878) 3.474 6.394 ( 5.861 5.861 11.319) 14.029 6.397 ( 3.858 3.858 -9.747) 11.170 6.436 ( 3.522 3.522 5.520) 7.435 6.516 ( 0.014 0.014 6.840) 6.840 6.691 ( 4.356 4.356 -1.413) 6.320 6.846 ( -2.675 -2.675 -5.494) 6.671 6.853 ( 0.543 0.543 -10.952) 10.979 6.945 ( -10.696 -10.696 -0.810) 15.148 7.225 ( 6.363 6.363 -0.346) 9.005 7.323 ( -1.810 -1.810 -0.618) 2.634 7.759 ( -2.645 -2.645 23.172) 23.472 7.764 ( -2.210 -2.210 19.876) 20.121 9.146 ( -0.174 -0.174 -5.998) 6.003 9.181 ( -2.822 -2.822 -4.761) 6.212 9.604 ( -0.266 -0.266 -8.489) 8.497 9.631 ( -1.902 -1.902 -5.477) 6.102 9.694 ( 1.813 1.813 -6.902) 7.363 9.728 ( -1.549 -1.549 -6.348) 6.715 10.089 ( -0.240 -0.240 -12.225) 12.230 10.130 ( -3.846 -3.846 -10.087) 11.459 10.388 ( 2.448 2.448 -4.846) 5.956 10.423 ( -0.466 -0.466 -3.537) 3.598 10.833 ( 7.139 7.139 -0.894) 10.136 10.900 ( 1.628 1.628 -1.472) 2.733 11.076 ( 0.069 0.069 -0.994) 0.999 11.096 ( -1.578 -1.578 -0.846) 2.387 11.710 ( 0.696 0.696 0.632) 1.170 11.770 ( -4.243 -4.243 -0.484) 6.020 18.316 ( 1.747 1.747 -0.599) 2.543 18.326 ( 0.946 0.946 -0.881) 1.602 18.532 ( 1.548 1.548 -10.256) 10.487 18.536 ( 1.231 1.231 -10.300) 10.446 19.254 ( 2.237 2.237 0.073) 3.165 19.286 ( -0.482 -0.482 -0.809) 1.058 19.995 ( 1.453 1.453 -10.648) 10.844 20.063 ( -4.624 -4.624 -9.561) 11.583 ======================= Grid point 75 (19/36) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 0.000 0.000 20.928) 20.928 1.251 ( 0.000 0.000 20.928) 20.928 2.052 ( -0.000 -0.000 -1.240) 1.240 2.052 ( 0.000 0.000 -1.240) 1.240 2.280 ( 0.000 0.000 1.173) 1.173 2.469 ( 0.000 0.000 -4.113) 4.113 2.469 ( 0.000 0.000 -4.113) 4.113 2.477 ( 0.000 0.000 8.327) 8.327 2.637 ( 0.000 0.000 8.985) 8.985 2.979 ( 0.000 0.000 14.377) 14.377 3.023 ( 0.000 0.000 4.451) 4.451 3.023 ( 0.000 0.000 4.451) 4.451 3.041 ( 0.000 0.000 -3.420) 3.420 3.293 ( 0.000 0.000 7.166) 7.166 3.558 ( -0.000 -0.000 4.700) 4.700 3.747 ( 0.000 0.000 2.922) 2.922 3.862 ( 0.000 0.000 2.910) 2.910 3.862 ( 0.000 0.000 2.910) 2.910 4.001 ( 0.000 0.000 29.837) 29.837 4.013 ( -0.000 0.000 0.498) 0.498 4.077 ( -0.000 0.000 -0.637) 0.637 4.386 ( 0.000 0.000 1.661) 1.661 4.386 ( 0.000 0.000 1.661) 1.661 4.537 ( 0.000 0.000 7.734) 7.734 4.694 ( -0.000 0.000 2.432) 2.432 4.694 ( 0.000 0.000 2.432) 2.432 5.054 ( 0.000 0.000 20.958) 20.958 5.145 ( 0.000 0.000 0.465) 0.465 5.145 ( 0.000 0.000 0.465) 0.465 5.408 ( 0.000 0.000 10.802) 10.802 5.415 ( 0.000 0.000 -2.764) 2.764 5.415 ( 0.000 0.000 -2.764) 2.764 5.612 ( 0.000 -0.000 3.283) 3.283 5.884 ( -0.000 -0.000 20.642) 20.642 5.978 ( -0.000 -0.000 -10.891) 10.891 6.009 ( 0.000 0.000 10.114) 10.114 6.217 ( 0.000 0.000 -8.653) 8.653 6.327 ( -0.000 -0.000 17.244) 17.244 6.327 ( 0.000 0.000 17.244) 17.244 6.369 ( 0.000 0.000 -7.900) 7.900 6.414 ( -0.000 -0.000 21.542) 21.542 6.414 ( 0.000 0.000 21.542) 21.542 6.532 ( 0.000 0.000 -13.548) 13.548 6.861 ( 0.000 0.000 -2.553) 2.553 7.815 ( 0.000 0.000 11.571) 11.571 7.815 ( -0.000 0.000 11.571) 11.571 7.845 ( 0.000 0.000 24.809) 24.809 8.356 ( -0.000 -0.000 20.518) 20.518 9.128 ( 0.000 0.000 -15.027) 15.027 9.128 ( 0.000 0.000 -15.027) 15.027 9.358 ( -0.000 -0.000 -22.786) 22.786 9.546 ( 0.000 0.000 -3.198) 3.198 9.563 ( -0.000 0.000 -10.238) 10.238 9.563 ( 0.000 0.000 -10.238) 10.238 9.918 ( 0.000 0.000 -12.819) 12.819 10.099 ( 0.000 0.000 1.407) 1.407 10.319 ( 0.000 0.000 -8.759) 8.759 10.319 ( -0.000 0.000 -8.759) 8.759 10.455 ( 0.000 0.000 -4.570) 4.570 11.060 ( 0.000 0.000 1.029) 1.029 11.152 ( 0.000 0.000 -12.792) 12.792 11.166 ( 0.000 0.000 0.161) 0.161 11.598 ( -0.000 0.000 -0.434) 0.434 11.598 ( 0.000 0.000 -0.434) 0.434 18.134 ( 0.000 0.000 -1.888) 1.888 18.134 ( 0.000 0.000 -1.888) 1.888 18.387 ( 0.000 0.000 -3.405) 3.405 18.453 ( 0.000 0.000 -2.942) 2.942 19.222 ( 0.000 0.000 5.570) 5.570 19.275 ( -0.000 -0.000 -3.347) 3.347 19.275 ( -0.000 0.000 -3.347) 3.347 20.182 ( 0.000 0.000 -10.993) 10.993 ======================= Grid point 76 (20/36) ======================= q-point: ( 0.20 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 9.800 0.000 16.818) 19.464 1.517 ( 21.093 0.000 16.255) 26.630 2.015 ( -3.707 0.000 -0.998) 3.838 2.061 ( 0.406 0.000 -0.161) 0.436 2.268 ( -10.438 0.000 -0.903) 10.477 2.275 ( -0.627 0.000 1.810) 1.915 2.488 ( 2.532 0.000 -0.493) 2.580 2.538 ( 3.648 0.000 9.432) 10.112 2.802 ( 9.472 0.000 2.901) 9.907 2.843 ( -6.237 0.000 4.574) 7.734 3.019 ( -1.162 0.000 4.620) 4.764 3.044 ( 2.217 0.000 2.841) 3.604 3.131 ( 2.131 0.000 7.340) 7.643 3.283 ( -0.485 0.000 6.912) 6.929 3.432 ( -8.264 0.000 8.189) 11.634 3.674 ( -5.544 0.000 2.610) 6.128 3.747 ( -11.528 0.000 3.293) 11.989 3.901 ( -1.158 0.000 4.365) 4.516 4.035 ( -1.426 0.000 -0.421) 1.487 4.040 ( 2.482 0.000 1.558) 2.931 4.128 ( 9.526 0.000 19.758) 21.935 4.285 ( -6.281 0.000 7.161) 9.526 4.371 ( 0.289 0.000 8.012) 8.017 4.494 ( 4.354 0.000 -1.692) 4.671 4.647 ( -3.249 0.000 2.763) 4.265 4.967 ( 11.048 0.000 2.434) 11.313 5.103 ( 3.617 0.000 13.238) 13.724 5.136 ( 0.496 0.000 -0.463) 0.678 5.181 ( -0.015 0.000 0.666) 0.666 5.275 ( -4.698 0.000 7.238) 8.629 5.305 ( -8.895 0.000 7.520) 11.647 5.405 ( -1.785 0.000 2.168) 2.809 5.581 ( -2.854 0.000 3.823) 4.771 5.723 ( -10.914 0.000 22.818) 25.293 6.012 ( 2.757 0.000 -7.172) 7.683 6.089 ( 3.363 0.000 8.468) 9.111 6.148 ( 0.718 0.000 3.074) 3.157 6.304 ( -1.648 0.000 12.433) 12.542 6.349 ( -0.651 0.000 9.393) 9.415 6.358 ( -0.914 0.000 -3.900) 4.006 6.562 ( 3.735 0.000 -10.184) 10.847 6.573 ( 13.006 0.000 15.634) 20.336 6.705 ( 16.185 0.000 8.195) 18.142 6.845 ( 1.372 0.000 2.042) 2.461 7.612 ( -11.917 0.000 13.242) 17.815 7.747 ( -6.496 0.000 11.604) 13.299 8.008 ( 8.077 0.000 21.844) 23.290 8.358 ( -0.268 0.000 20.115) 20.117 9.052 ( -5.529 0.000 -14.481) 15.501 9.093 ( -3.129 0.000 -15.869) 16.174 9.366 ( -0.212 0.000 -16.739) 16.741 9.502 ( -2.218 0.000 -8.814) 9.089 9.549 ( 1.189 0.000 -12.423) 12.480 9.654 ( 4.714 0.000 -4.920) 6.814 9.951 ( 3.714 0.000 -11.916) 12.481 10.163 ( 2.690 0.000 -3.477) 4.396 10.200 ( -6.689 0.000 -9.513) 11.629 10.306 ( 0.562 0.000 -5.343) 5.372 10.529 ( 3.032 0.000 -4.374) 5.323 10.873 ( -18.640 0.000 -5.669) 19.483 11.079 ( 1.349 0.000 0.200) 1.364 11.159 ( -0.571 0.000 -0.253) 0.624 11.643 ( 3.875 0.000 -0.752) 3.948 11.735 ( 6.701 0.000 -4.912) 8.308 18.156 ( 1.939 0.000 -2.070) 2.836 18.165 ( 2.688 0.000 -2.132) 3.430 18.362 ( -2.120 0.000 -3.555) 4.139 18.408 ( -3.146 0.000 -3.255) 4.527 19.226 ( 0.382 0.000 4.848) 4.863 19.275 ( -0.173 0.000 -2.608) 2.614 19.446 ( 13.457 0.000 -7.096) 15.213 20.131 ( -4.757 0.000 -11.047) 12.028 ======================= Grid point 77 (21/36) ======================= q-point: ( 0.40 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( 12.600 0.000 8.314) 15.096 1.868 ( -10.214 0.000 1.368) 10.305 1.955 ( 15.502 0.000 10.543) 18.747 2.057 ( -0.546 0.000 1.935) 2.010 2.119 ( -1.985 0.000 1.986) 2.808 2.223 ( -5.213 0.000 5.491) 7.571 2.631 ( 10.927 0.000 2.364) 11.179 2.647 ( 5.902 0.000 2.371) 6.360 2.752 ( -3.054 0.000 4.990) 5.850 2.892 ( -8.571 0.000 7.477) 11.374 2.975 ( 2.958 0.000 -1.592) 3.359 3.041 ( -2.635 0.000 -1.824) 3.204 3.184 ( 3.584 0.000 8.684) 9.395 3.261 ( -3.203 0.000 7.951) 8.572 3.361 ( 4.639 0.000 9.041) 10.161 3.529 ( -7.896 0.000 2.856) 8.397 3.537 ( -2.861 0.000 7.668) 8.185 3.685 ( -14.120 0.000 9.867) 17.226 4.074 ( 2.167 0.000 -0.571) 2.241 4.085 ( 1.063 0.000 0.587) 1.214 4.236 ( 0.903 0.000 4.336) 4.429 4.238 ( 0.136 0.000 4.873) 4.875 4.563 ( 1.626 0.000 -0.810) 1.816 4.564 ( 11.878 0.000 16.836) 20.604 4.602 ( 3.887 0.000 3.662) 5.340 4.969 ( -17.200 0.000 14.785) 22.682 5.045 ( -0.266 0.000 -3.398) 3.409 5.080 ( -3.773 0.000 -2.224) 4.379 5.185 ( 3.838 0.000 5.427) 6.647 5.237 ( 0.565 0.000 1.061) 1.202 5.370 ( 7.424 0.000 17.199) 18.733 5.400 ( 3.228 0.000 4.868) 5.841 5.500 ( -4.627 0.000 4.772) 6.647 5.531 ( -7.623 0.000 20.490) 21.862 6.068 ( 2.199 0.000 2.627) 3.426 6.106 ( -1.125 0.000 6.636) 6.731 6.201 ( 3.275 0.000 -1.989) 3.832 6.264 ( -2.369 0.000 1.831) 2.995 6.338 ( -0.233 0.000 11.138) 11.141 6.340 ( -0.507 0.000 7.070) 7.089 6.635 ( 3.962 0.000 -8.746) 9.602 6.725 ( -4.160 0.000 -6.067) 7.357 6.935 ( 18.228 0.000 11.629) 21.622 7.173 ( 17.394 0.000 10.355) 20.243 7.317 ( -14.513 0.000 11.208) 18.337 7.534 ( -13.430 0.000 10.928) 17.314 8.179 ( 7.800 0.000 21.963) 23.307 8.316 ( -4.295 0.000 20.668) 21.109 8.966 ( -1.229 0.000 -14.230) 14.283 9.007 ( -4.130 0.000 -14.834) 15.398 9.374 ( 1.896 0.000 -12.451) 12.594 9.439 ( -3.542 0.000 -11.018) 11.574 9.628 ( 4.807 0.000 -11.516) 12.479 9.701 ( -0.994 0.000 -6.053) 6.134 10.063 ( 3.298 0.000 -14.164) 14.543 10.128 ( -3.777 0.000 -11.110) 11.735 10.152 ( 6.412 0.000 -4.512) 7.840 10.347 ( -3.234 0.000 -0.476) 3.268 10.535 ( -7.673 0.000 -3.777) 8.552 10.542 ( -1.668 0.000 -3.276) 3.677 11.113 ( 1.584 0.000 -0.490) 1.658 11.142 ( -1.073 0.000 -0.724) 1.294 11.739 ( 4.446 0.000 -2.165) 4.945 11.800 ( -0.474 0.000 -4.369) 4.394 18.207 ( 2.522 0.000 -2.012) 3.226 18.226 ( 1.959 0.000 -1.963) 2.773 18.315 ( -1.351 0.000 -4.471) 4.671 18.343 ( -2.852 0.000 -4.450) 5.285 19.241 ( 1.030 0.000 2.610) 2.806 19.264 ( -0.895 0.000 -0.405) 0.983 19.745 ( 13.153 0.000 -10.757) 16.992 19.983 ( -9.070 0.000 -11.268) 14.465 ======================= Grid point 81 (22/36) ======================= q-point: ( 0.20 0.20 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( 8.345 8.345 19.033) 22.395 1.720 ( 15.255 15.255 9.601) 23.614 1.989 ( -1.767 -1.767 1.210) 2.776 2.116 ( 2.782 2.782 -0.520) 3.969 2.242 ( -3.109 -3.109 0.069) 4.397 2.278 ( -0.033 -0.033 2.722) 2.722 2.376 ( -3.960 -3.960 3.072) 6.387 2.556 ( 0.972 0.972 7.102) 7.234 2.797 ( -3.943 -3.943 3.595) 6.635 2.906 ( 6.715 6.715 -0.016) 9.496 2.979 ( 2.400 2.400 3.030) 4.550 3.037 ( -3.437 -3.437 11.359) 12.355 3.172 ( -0.482 -0.482 5.661) 5.702 3.241 ( -4.095 -4.095 7.279) 9.301 3.359 ( -3.441 -3.441 5.978) 7.708 3.689 ( -0.725 -0.725 4.042) 4.170 3.736 ( -5.569 -5.569 3.909) 8.792 3.896 ( -0.869 -0.869 2.236) 2.552 3.977 ( -2.118 -2.118 2.117) 3.668 4.018 ( -7.538 -7.538 11.435) 15.633 4.089 ( 1.349 1.349 -0.160) 1.915 4.097 ( -3.418 -3.418 6.920) 8.440 4.423 ( 4.706 4.706 9.995) 12.008 4.584 ( 6.525 6.525 0.785) 9.261 4.844 ( 3.837 3.837 -1.272) 5.573 4.882 ( -1.089 -1.089 3.220) 3.570 5.028 ( -5.913 -5.913 -0.655) 8.388 5.177 ( 0.871 0.871 3.397) 3.613 5.189 ( -3.423 -3.423 9.292) 10.477 5.222 ( 4.732 4.732 20.455) 21.522 5.335 ( 3.074 3.074 1.574) 4.624 5.470 ( 0.462 0.462 6.358) 6.391 5.592 ( 0.455 0.455 0.899) 1.105 5.704 ( -3.806 -3.806 18.913) 19.665 5.907 ( -3.234 -3.234 10.517) 11.468 6.038 ( -2.852 -2.852 8.125) 9.071 6.144 ( 1.136 1.136 -1.391) 2.126 6.328 ( -1.383 -1.383 -7.437) 7.690 6.414 ( 2.962 2.962 8.512) 9.487 6.421 ( 5.157 5.157 3.354) 8.027 6.578 ( 1.750 1.750 -10.910) 11.187 6.641 ( 5.400 5.400 15.501) 17.280 6.827 ( -0.060 -0.060 4.107) 4.107 6.851 ( 12.678 12.678 8.967) 20.047 7.581 ( -5.555 -5.555 11.692) 14.086 7.597 ( -9.325 -9.325 12.527) 18.189 8.091 ( 5.307 5.307 21.270) 22.555 8.337 ( -1.752 -1.752 20.486) 20.636 8.996 ( -3.367 -3.367 -14.769) 15.518 9.105 ( -0.753 -0.753 -13.029) 13.072 9.375 ( 0.268 0.268 -16.972) 16.976 9.475 ( -1.963 -1.963 -9.483) 9.881 9.515 ( -0.182 -0.182 -10.086) 10.089 9.703 ( 1.255 1.255 -5.693) 5.963 9.900 ( -1.436 -1.436 -11.014) 11.200 10.151 ( -4.042 -4.042 -12.031) 13.320 10.186 ( -2.648 -2.648 -8.749) 9.517 10.325 ( 6.524 6.524 0.047) 9.226 10.583 ( 1.217 1.217 -3.844) 4.212 10.797 ( -5.534 -5.534 -5.667) 9.662 11.066 ( -0.139 -0.139 -0.036) 0.200 11.149 ( -0.956 -0.956 -0.551) 1.460 11.651 ( 1.955 1.955 -0.205) 2.772 11.785 ( 2.405 2.405 -4.914) 5.977 18.186 ( 2.174 2.174 -3.078) 4.350 18.189 ( 2.467 2.467 -1.412) 3.764 18.341 ( -1.179 -1.179 -4.817) 5.097 18.410 ( -0.797 -0.797 -3.409) 3.591 19.228 ( 0.356 0.356 4.066) 4.097 19.272 ( -0.106 -0.106 -2.240) 2.245 19.549 ( 8.490 8.490 -8.385) 14.645 20.083 ( -4.427 -4.427 -10.882) 12.555 ======================= Grid point 82 (23/36) ======================= q-point: ( 0.40 0.20 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( 11.865 6.274 13.173) 18.806 1.903 ( -7.851 3.246 5.157) 9.939 2.018 ( 9.249 4.736 4.561) 11.348 2.105 ( -2.385 1.333 1.572) 3.152 2.158 ( 0.292 5.058 5.237) 7.287 2.244 ( -3.533 0.781 5.413) 6.510 2.527 ( 13.620 -7.368 5.742) 16.515 2.600 ( 4.909 -1.718 0.496) 5.224 2.706 ( -5.477 -4.352 2.817) 7.542 2.869 ( -12.697 -2.575 7.086) 14.767 3.017 ( 3.033 2.434 0.592) 3.934 3.073 ( -2.136 1.088 1.583) 2.873 3.090 ( 2.883 -4.730 12.304) 13.493 3.161 ( -3.030 -7.206 10.830) 13.356 3.351 ( 3.269 -0.121 2.944) 4.400 3.507 ( -10.472 -0.191 3.312) 10.985 3.682 ( 1.709 8.150 7.029) 10.897 3.809 ( -9.154 8.254 6.514) 13.941 3.945 ( 3.776 -14.379 2.925) 15.152 4.010 ( -1.317 -12.085 0.395) 12.163 4.075 ( 1.755 -4.050 1.951) 4.826 4.104 ( -0.209 0.311 0.543) 0.660 4.603 ( 9.102 2.990 7.229) 12.002 4.699 ( 2.930 6.135 0.728) 6.838 4.778 ( 0.114 7.897 3.938) 8.825 4.901 ( -2.060 -4.114 -4.960) 6.765 4.937 ( -1.979 -5.671 2.980) 6.705 5.005 ( -10.694 -0.605 14.841) 18.303 5.308 ( 6.833 1.538 4.328) 8.233 5.330 ( 5.756 3.626 19.545) 20.695 5.403 ( -0.801 4.038 5.842) 7.147 5.473 ( 3.499 5.325 9.516) 11.452 5.520 ( -6.771 2.341 9.922) 12.239 5.585 ( -5.064 6.983 5.549) 10.257 5.927 ( 3.189 -8.283 14.165) 16.716 5.996 ( -2.733 -7.397 12.966) 15.176 6.201 ( 4.225 -0.523 -6.730) 7.964 6.281 ( -2.958 -0.572 -8.128) 8.668 6.446 ( 0.868 7.853 7.111) 10.630 6.465 ( -0.492 9.464 5.685) 11.051 6.639 ( 3.632 0.574 -7.550) 8.397 6.710 ( -2.057 -1.137 -5.176) 5.684 6.947 ( 14.109 0.159 16.184) 21.472 7.176 ( 14.073 1.359 8.420) 16.456 7.293 ( -14.614 -3.368 12.637) 19.611 7.457 ( -9.602 -5.571 9.722) 14.756 8.196 ( 4.613 0.861 21.551) 22.056 8.284 ( -3.376 -2.710 21.023) 21.464 8.961 ( 0.965 0.206 -12.734) 12.772 9.035 ( -4.892 2.219 -11.754) 12.923 9.390 ( 2.658 1.186 -13.246) 13.562 9.469 ( -3.494 2.101 -11.592) 12.288 9.532 ( 5.102 -6.136 -10.585) 13.256 9.652 ( -5.201 -5.316 -7.415) 10.502 9.937 ( 4.165 -6.922 -11.175) 13.789 10.044 ( -5.296 -6.204 -11.986) 14.498 10.209 ( 5.034 2.827 -6.528) 8.715 10.354 ( -6.075 1.121 -2.061) 6.512 10.607 ( 4.498 8.077 -3.660) 9.943 10.708 ( -3.823 8.470 -4.994) 10.549 11.084 ( 1.554 -2.110 -0.751) 2.726 11.121 ( -1.657 -1.903 -0.949) 2.696 11.723 ( 4.032 -1.010 -1.042) 4.285 11.792 ( -1.851 -1.011 -3.214) 3.844 18.236 ( 2.282 2.377 -2.969) 4.435 18.250 ( 1.983 2.169 -1.533) 3.314 18.324 ( 0.092 0.818 -6.305) 6.359 18.367 ( -2.847 1.334 -4.164) 5.217 19.244 ( 1.032 0.351 2.001) 2.279 19.265 ( -0.735 0.198 -0.633) 0.989 19.756 ( 9.970 1.047 -10.129) 14.251 19.950 ( -7.873 -2.982 -10.634) 13.563 ======================= Grid point 87 (24/36) ======================= q-point: ( 0.40 0.40 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.868 ( 10.027 10.027 16.742) 21.940 1.987 ( 2.492 2.492 12.571) 13.055 2.081 ( -1.131 -1.131 3.539) 3.883 2.150 ( 5.887 5.887 1.618) 8.481 2.185 ( -5.234 -5.234 10.744) 13.047 2.231 ( -0.098 -0.098 2.231) 2.235 2.417 ( -1.198 -1.198 3.822) 4.180 2.532 ( -10.570 -10.570 4.194) 15.526 2.688 ( 9.612 9.612 1.372) 13.662 2.844 ( -1.817 -1.817 4.277) 4.989 2.988 ( -2.404 -2.404 14.511) 14.904 3.007 ( -2.877 -2.877 17.457) 17.925 3.068 ( -0.064 -0.064 2.574) 2.576 3.113 ( -0.436 -0.436 0.694) 0.929 3.346 ( 0.427 0.427 0.315) 0.681 3.427 ( -6.641 -6.641 2.403) 9.694 3.755 ( -1.865 -1.865 -2.661) 3.747 3.797 ( -5.556 -5.556 -4.438) 9.024 3.846 ( 6.792 6.792 5.619) 11.128 3.947 ( 0.444 0.444 3.650) 3.704 4.030 ( 1.216 1.216 2.627) 3.140 4.093 ( -1.966 -1.966 1.184) 3.022 4.682 ( 3.773 3.773 0.275) 5.344 4.749 ( -2.394 -2.394 -6.177) 7.044 4.811 ( 2.042 2.042 5.997) 6.656 4.848 ( -2.195 -2.195 7.755) 8.353 4.921 ( 1.865 1.865 2.431) 3.587 4.984 ( -2.878 -2.878 2.277) 4.665 5.358 ( 4.418 4.418 9.148) 11.078 5.401 ( 3.465 3.465 25.630) 26.094 5.415 ( -1.220 -1.220 11.004) 11.138 5.495 ( -2.732 -2.732 20.601) 20.961 5.656 ( 5.874 5.874 -2.199) 8.594 5.711 ( 1.593 1.593 -2.006) 3.016 5.806 ( -1.286 -1.286 21.568) 21.645 5.858 ( -4.915 -4.915 19.516) 20.717 6.210 ( 1.756 1.756 -8.891) 9.231 6.255 ( -1.835 -1.835 -9.573) 9.918 6.592 ( 4.404 4.404 -2.022) 6.548 6.614 ( 2.068 2.068 -10.649) 11.044 6.692 ( 3.391 3.391 0.513) 4.824 6.694 ( 0.773 0.773 -0.475) 1.192 6.946 ( 2.763 2.763 23.901) 24.219 7.125 ( -10.787 -10.787 17.829) 23.465 7.260 ( 5.468 5.468 6.087) 9.841 7.365 ( -3.850 -3.850 6.547) 8.515 8.200 ( -0.062 -0.062 21.564) 21.564 8.223 ( -2.385 -2.385 21.767) 22.026 8.999 ( 3.342 3.342 -8.670) 9.875 9.063 ( -0.995 -0.995 -6.952) 7.093 9.382 ( 0.115 0.115 -13.867) 13.868 9.462 ( -4.956 -4.956 -11.730) 13.665 9.494 ( 2.367 2.367 -11.841) 12.305 9.543 ( -2.287 -2.287 -10.951) 11.418 9.848 ( -0.675 -0.675 -11.788) 11.826 9.909 ( -5.483 -5.483 -11.913) 14.214 10.289 ( 4.020 4.020 -5.525) 7.928 10.354 ( -1.622 -1.622 -4.102) 4.699 10.772 ( 5.899 5.899 -4.992) 9.722 10.823 ( 1.525 1.525 -5.886) 6.268 11.054 ( -0.235 -0.235 -1.207) 1.252 11.075 ( -1.938 -1.938 -1.269) 3.021 11.718 ( 0.888 0.888 0.230) 1.276 11.755 ( -2.156 -2.156 -0.909) 3.181 18.290 ( 2.377 2.377 -4.133) 5.328 18.307 ( 2.200 2.200 -0.209) 3.118 18.335 ( 0.383 0.383 -8.703) 8.720 18.370 ( -1.286 -1.286 -4.627) 4.972 19.258 ( 0.861 0.861 0.389) 1.279 19.269 ( -0.031 -0.031 -0.828) 0.829 19.794 ( 2.683 2.683 -9.159) 9.914 19.870 ( -4.081 -4.081 -9.437) 11.061 ======================= Grid point 100 (25/36) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( 0.000 0.000 17.583) 17.583 1.639 ( 0.000 0.000 17.583) 17.583 2.036 ( 0.000 0.000 -0.295) 0.295 2.036 ( -0.000 0.000 -0.295) 0.295 2.326 ( 0.000 0.000 3.277) 3.277 2.367 ( -0.000 0.000 -6.317) 6.317 2.367 ( 0.000 0.000 -6.317) 6.317 2.505 ( -0.000 0.000 -0.924) 0.924 2.799 ( -0.000 0.000 4.777) 4.777 2.977 ( 0.000 0.000 -3.101) 3.101 3.091 ( 0.000 0.000 2.395) 2.395 3.091 ( 0.000 0.000 2.395) 2.395 3.231 ( 0.000 0.000 10.465) 10.465 3.410 ( -0.000 -0.000 4.130) 4.130 3.681 ( 0.000 0.000 6.207) 6.207 3.791 ( 0.000 0.000 1.498) 1.498 3.914 ( 0.000 0.000 2.089) 2.089 3.914 ( 0.000 0.000 2.089) 2.089 4.024 ( 0.000 0.000 0.586) 0.586 4.063 ( 0.000 0.000 -0.666) 0.666 4.397 ( 0.000 0.000 -0.192) 0.192 4.397 ( -0.000 -0.000 -0.192) 0.192 4.499 ( -0.000 0.000 21.988) 21.988 4.746 ( -0.000 -0.000 2.265) 2.265 4.746 ( 0.000 0.000 2.265) 2.265 4.747 ( 0.000 0.000 13.300) 13.300 5.148 ( 0.000 0.000 0.146) 0.146 5.148 ( -0.000 -0.000 0.146) 0.146 5.366 ( 0.000 0.000 -1.904) 1.904 5.366 ( -0.000 0.000 -1.904) 1.904 5.377 ( 0.000 0.000 8.040) 8.040 5.615 ( 0.000 0.000 9.762) 9.762 5.701 ( 0.000 0.000 -16.520) 16.520 5.702 ( -0.000 0.000 5.605) 5.605 6.071 ( -0.000 -0.000 -6.008) 6.008 6.091 ( 0.000 0.000 -8.630) 8.630 6.173 ( 0.000 0.000 4.045) 4.045 6.216 ( 0.000 0.000 -7.379) 7.379 6.473 ( 0.000 0.000 2.960) 2.960 6.473 ( 0.000 0.000 2.960) 2.960 6.589 ( -0.000 0.000 27.235) 27.235 6.978 ( 0.000 0.000 28.324) 28.324 6.978 ( -0.000 0.000 28.324) 28.324 7.012 ( -0.000 -0.000 21.211) 21.211 8.128 ( -0.000 0.000 18.398) 18.398 8.128 ( 0.000 0.000 18.398) 18.398 8.290 ( -0.000 0.000 15.618) 15.618 8.576 ( 0.000 0.000 -2.808) 2.808 8.838 ( 0.000 0.000 -13.779) 13.779 8.838 ( -0.000 0.000 -13.779) 13.779 8.871 ( -0.000 0.000 -22.256) 22.256 9.340 ( -0.000 -0.000 -11.533) 11.533 9.340 ( 0.000 0.000 -11.533) 11.533 9.432 ( -0.000 -0.000 -8.456) 8.456 9.772 ( 0.000 0.000 2.170) 2.170 10.102 ( 0.000 0.000 -12.272) 12.272 10.102 ( -0.000 0.000 -12.272) 12.272 10.131 ( 0.000 0.000 1.774) 1.774 10.373 ( 0.000 0.000 -3.598) 3.598 10.857 ( 0.000 0.000 -16.653) 16.653 11.084 ( 0.000 0.000 1.322) 1.322 11.160 ( -0.000 -0.000 -0.677) 0.677 11.591 ( 0.000 0.000 -0.310) 0.310 11.591 ( 0.000 0.000 -0.310) 0.310 18.101 ( -0.000 -0.000 -1.313) 1.313 18.101 ( 0.000 0.000 -1.313) 1.313 18.335 ( 0.000 0.000 -1.695) 1.695 18.394 ( -0.000 -0.000 -2.838) 2.838 19.218 ( 0.000 0.000 -2.308) 2.308 19.218 ( 0.000 0.000 -2.308) 2.308 19.354 ( -0.000 0.000 7.637) 7.637 19.956 ( 0.000 0.000 -11.523) 11.523 ======================= Grid point 101 (26/36) ======================= q-point: ( 0.20 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( 3.896 0.000 14.718) 15.225 1.827 ( 15.316 0.000 14.180) 20.872 2.011 ( -2.505 0.000 0.542) 2.563 2.055 ( 1.396 0.000 -0.303) 1.429 2.238 ( -7.235 0.000 -2.408) 7.626 2.316 ( 0.547 0.000 1.607) 1.697 2.457 ( 6.650 0.000 -1.903) 6.917 2.579 ( 3.225 0.000 -1.753) 3.671 2.855 ( 4.810 0.000 1.540) 5.050 2.902 ( -4.135 0.000 0.948) 4.242 3.070 ( -1.000 0.000 1.913) 2.158 3.095 ( -0.534 0.000 2.678) 2.730 3.296 ( 2.599 0.000 7.187) 7.643 3.398 ( -0.832 0.000 4.155) 4.237 3.591 ( -6.722 0.000 6.527) 9.370 3.710 ( -6.037 0.000 1.080) 6.133 3.825 ( -7.613 0.000 4.334) 8.760 3.971 ( 2.596 0.000 2.451) 3.571 4.014 ( -4.084 0.000 -1.069) 4.222 4.060 ( 2.272 0.000 0.430) 2.312 4.354 ( -2.553 0.000 4.623) 5.281 4.429 ( -3.288 0.000 4.661) 5.704 4.474 ( -1.914 0.000 1.759) 2.600 4.572 ( 6.387 0.000 11.668) 13.302 4.700 ( -3.702 0.000 1.936) 4.178 5.018 ( 3.147 0.000 1.668) 3.561 5.109 ( 0.890 0.000 -0.823) 1.212 5.173 ( -6.859 0.000 -0.450) 6.874 5.189 ( 3.043 0.000 2.481) 3.927 5.351 ( 0.053 0.000 0.908) 0.910 5.561 ( -4.769 0.000 9.901) 10.990 5.613 ( 11.234 0.000 13.749) 17.756 5.677 ( -2.259 0.000 5.635) 6.071 5.793 ( 7.079 0.000 -12.238) 14.138 6.092 ( -0.013 0.000 -8.604) 8.604 6.093 ( -1.300 0.000 4.132) 4.331 6.143 ( 0.439 0.000 0.731) 0.852 6.194 ( -1.829 0.000 -7.535) 7.754 6.466 ( -0.485 0.000 2.724) 2.767 6.480 ( 0.609 0.000 2.047) 2.136 6.624 ( 2.505 0.000 23.034) 23.169 6.874 ( -5.044 0.000 18.166) 18.853 7.066 ( 8.339 0.000 27.851) 29.072 7.191 ( 11.583 0.000 23.858) 26.521 7.952 ( -12.379 0.000 19.955) 23.483 8.052 ( -7.396 0.000 17.382) 18.890 8.397 ( 6.060 0.000 10.517) 12.138 8.542 ( -2.002 0.000 -7.870) 8.121 8.761 ( -2.342 0.000 -14.003) 14.197 8.821 ( -1.895 0.000 -6.109) 6.397 8.997 ( 5.709 0.000 -17.384) 18.298 9.290 ( -2.583 0.000 -11.795) 12.074 9.328 ( 0.890 0.000 -9.409) 9.451 9.538 ( 5.707 0.000 -7.087) 9.099 9.776 ( 1.327 0.000 -1.524) 2.020 10.001 ( -6.040 0.000 -10.334) 11.970 10.006 ( -5.283 0.000 -11.287) 12.463 10.251 ( 6.691 0.000 -0.455) 6.707 10.434 ( 3.362 0.000 -4.738) 5.810 10.684 ( -13.867 0.000 -12.865) 18.915 11.086 ( 0.402 0.000 0.523) 0.660 11.147 ( -1.095 0.000 -0.949) 1.449 11.629 ( 3.191 0.000 -0.555) 3.239 11.662 ( 4.619 0.000 -2.469) 5.237 18.121 ( 1.796 0.000 -1.395) 2.274 18.127 ( 2.271 0.000 -1.601) 2.779 18.308 ( -2.351 0.000 -1.803) 2.962 18.349 ( -3.494 0.000 -2.594) 4.351 19.235 ( 1.494 0.000 -1.231) 1.936 19.326 ( 6.433 0.000 -1.974) 6.729 19.348 ( 1.930 0.000 4.251) 4.668 19.907 ( -4.486 0.000 -11.187) 12.053 ======================= Grid point 102 (27/36) ======================= q-point: ( 0.40 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( 5.516 0.000 8.247) 9.922 1.914 ( -5.953 0.000 2.863) 6.606 2.076 ( 0.523 0.000 0.207) 0.562 2.084 ( 1.207 0.000 1.691) 2.077 2.207 ( 8.241 0.000 7.123) 10.892 2.318 ( -1.548 0.000 3.854) 4.154 2.645 ( 9.506 0.000 -0.145) 9.507 2.656 ( 5.112 0.000 -0.620) 5.150 2.867 ( 0.482 0.000 5.136) 5.158 2.949 ( 2.505 0.000 -1.128) 2.747 3.006 ( -8.227 0.000 4.280) 9.273 3.018 ( -3.880 0.000 -0.182) 3.884 3.322 ( 1.215 0.000 5.409) 5.544 3.378 ( -2.614 0.000 4.184) 4.933 3.469 ( -0.838 0.000 3.110) 3.221 3.564 ( -7.014 0.000 0.739) 7.053 3.724 ( 0.847 0.000 8.759) 8.800 3.840 ( -8.345 0.000 5.492) 9.990 4.054 ( 2.572 0.000 -1.258) 2.863 4.085 ( -0.177 0.000 -0.609) 0.635 4.326 ( -0.124 0.000 4.652) 4.654 4.341 ( -1.821 0.000 5.403) 5.701 4.543 ( 3.596 0.000 -1.176) 3.783 4.617 ( -3.644 0.000 0.779) 3.727 4.756 ( 9.915 0.000 0.861) 9.952 4.938 ( -6.262 0.000 -5.322) 8.218 5.070 ( -2.018 0.000 0.691) 2.133 5.095 ( -3.685 0.000 -0.146) 3.688 5.289 ( 5.498 0.000 7.518) 9.314 5.398 ( -2.143 0.000 11.662) 11.857 5.484 ( 2.909 0.000 5.144) 5.910 5.597 ( -4.901 0.000 5.988) 7.738 5.834 ( 8.766 0.000 20.022) 21.857 5.937 ( 4.087 0.000 -3.049) 5.099 6.009 ( -3.231 0.000 11.876) 12.308 6.069 ( -3.087 0.000 -7.119) 7.759 6.166 ( 0.133 0.000 -7.093) 7.094 6.178 ( 0.332 0.000 -3.171) 3.189 6.467 ( 0.846 0.000 1.187) 1.457 6.487 ( -0.364 0.000 0.643) 0.739 6.681 ( 3.192 0.000 17.684) 17.970 6.768 ( -4.781 0.000 14.809) 15.562 7.316 ( 14.179 0.000 24.575) 28.372 7.475 ( 13.107 0.000 17.594) 21.940 7.660 ( -13.088 0.000 21.708) 25.348 7.817 ( -13.836 0.000 15.293) 20.623 8.496 ( 2.781 0.000 -1.928) 3.383 8.520 ( -0.274 0.000 -9.945) 9.948 8.739 ( 0.029 0.000 -2.507) 2.508 8.767 ( -2.514 0.000 1.069) 2.732 9.091 ( 4.494 0.000 -15.577) 16.213 9.207 ( -5.483 0.000 -11.412) 12.661 9.433 ( 7.845 0.000 -5.795) 9.753 9.577 ( -3.274 0.000 -5.283) 6.216 9.797 ( 0.961 0.000 -9.819) 9.866 9.883 ( -5.835 0.000 -12.721) 13.995 10.034 ( 10.584 0.000 -7.873) 13.192 10.315 ( -10.550 0.000 -4.045) 11.299 10.418 ( -0.415 0.000 -6.376) 6.389 10.464 ( -0.803 0.000 -4.057) 4.135 11.100 ( 0.898 0.000 -0.637) 1.101 11.122 ( -1.114 0.000 -1.145) 1.598 11.700 ( 2.804 0.000 -1.619) 3.237 11.725 ( 0.824 0.000 -2.928) 3.042 18.173 ( 2.875 0.000 -1.401) 3.199 18.188 ( 3.122 0.000 -1.840) 3.624 18.246 ( -2.993 0.000 -2.225) 3.729 18.270 ( -3.643 0.000 -2.786) 4.586 19.274 ( 1.913 0.000 1.468) 2.411 19.312 ( -1.637 0.000 4.526) 4.813 19.560 ( 10.867 0.000 -7.945) 13.462 19.769 ( -8.366 0.000 -10.129) 13.138 ======================= Grid point 106 (28/36) ======================= q-point: ( 0.20 0.20 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.796 ( 6.645 6.645 15.194) 17.865 1.908 ( 8.668 8.668 8.851) 15.120 2.018 ( 0.318 0.318 1.857) 1.911 2.106 ( 3.730 3.730 -0.339) 5.287 2.245 ( -0.395 -0.395 -0.120) 0.571 2.337 ( 0.321 0.321 3.150) 3.183 2.390 ( 1.092 1.092 -1.629) 2.245 2.594 ( -0.931 -0.931 -1.071) 1.697 2.874 ( -5.172 -5.172 3.888) 8.283 2.894 ( 5.023 5.023 -0.838) 7.152 3.009 ( 3.525 3.525 0.418) 5.003 3.229 ( -4.061 -4.061 7.476) 9.428 3.260 ( 3.356 3.356 2.739) 5.480 3.362 ( -2.597 -2.597 4.910) 6.132 3.491 ( -5.893 -5.893 5.758) 10.130 3.752 ( -1.562 -1.562 2.096) 3.045 3.819 ( -2.890 -2.890 4.187) 5.851 3.912 ( -1.153 -1.153 0.201) 1.642 4.001 ( -1.635 -1.635 0.262) 2.327 4.093 ( 1.721 1.721 0.499) 2.484 4.181 ( -11.528 -11.528 3.747) 16.728 4.213 ( -8.626 -8.626 6.820) 13.977 4.581 ( 6.481 6.481 -0.797) 9.200 4.589 ( 1.401 1.401 5.357) 5.711 4.832 ( 2.834 2.834 -0.133) 4.010 4.863 ( -7.317 -7.317 -3.534) 10.934 5.062 ( -1.310 -1.310 4.907) 5.245 5.260 ( 4.769 4.769 0.205) 6.747 5.286 ( 6.722 6.722 7.733) 12.255 5.429 ( -0.818 -0.818 3.370) 3.563 5.533 ( -0.260 -0.260 5.305) 5.318 5.661 ( 6.421 6.421 15.934) 18.340 5.674 ( -0.828 -0.828 6.222) 6.331 5.847 ( 4.731 4.731 -9.529) 11.643 6.086 ( -3.144 -3.144 9.393) 10.392 6.096 ( 0.290 0.290 -7.901) 7.912 6.131 ( 1.649 1.649 0.495) 2.384 6.176 ( -1.689 -1.689 -6.431) 6.861 6.448 ( -0.893 -0.893 1.605) 2.042 6.488 ( 0.015 0.015 0.689) 0.689 6.663 ( 3.109 3.109 20.319) 20.790 6.831 ( -2.285 -2.285 17.441) 17.738 7.192 ( 8.448 8.448 22.975) 25.896 7.234 ( 5.742 5.742 25.081) 26.363 7.898 ( -6.998 -6.998 19.487) 21.856 7.925 ( -8.519 -8.519 18.323) 21.929 8.440 ( 2.347 2.347 4.267) 5.406 8.528 ( -1.352 -1.352 -7.509) 7.748 8.708 ( -0.316 -0.316 -8.943) 8.955 8.914 ( 2.187 2.187 -3.027) 4.328 9.008 ( 2.276 2.276 -16.776) 17.082 9.272 ( -1.187 -1.187 -12.720) 12.831 9.292 ( -1.368 -1.368 -8.560) 8.776 9.582 ( 0.959 0.959 -6.677) 6.814 9.726 ( -2.512 -2.512 -3.758) 5.171 9.921 ( -5.121 -5.121 -10.108) 12.435 9.984 ( -1.561 -1.561 -11.351) 11.564 10.324 ( 5.539 5.539 0.027) 7.834 10.476 ( 0.608 0.608 -6.688) 6.743 10.625 ( -3.698 -3.698 -10.880) 12.072 11.068 ( -0.861 -0.861 0.251) 1.243 11.132 ( -1.319 -1.319 -1.108) 2.170 11.647 ( 2.071 2.071 -0.236) 2.939 11.707 ( 2.617 2.617 -2.892) 4.696 18.129 ( 1.159 1.159 -2.489) 2.979 18.165 ( 2.884 2.884 -0.920) 4.181 18.264 ( -2.618 -2.618 -2.886) 4.695 18.359 ( -0.482 -0.482 -1.708) 1.839 19.230 ( 0.501 0.501 -1.653) 1.798 19.332 ( -1.048 -1.048 5.998) 6.178 19.420 ( 6.815 6.815 -4.770) 10.754 19.866 ( -3.835 -3.835 -10.671) 11.970 ======================= Grid point 107 (29/36) ======================= q-point: ( 0.40 0.20 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.900 ( 4.380 9.487 8.576) 13.518 1.991 ( -3.202 6.468 3.767) 8.141 2.089 ( 3.459 2.808 2.538) 5.127 2.126 ( -1.207 2.118 0.548) 2.499 2.274 ( 5.701 4.129 6.408) 9.519 2.347 ( -1.029 2.577 4.454) 5.248 2.572 ( 10.765 -0.804 -1.038) 10.845 2.604 ( 4.743 -5.645 0.550) 7.394 2.799 ( -1.313 -5.481 6.182) 8.365 2.990 ( -6.518 1.253 3.001) 7.284 3.026 ( -0.485 3.354 2.336) 4.116 3.079 ( -2.397 2.492 0.705) 3.529 3.286 ( 0.487 -2.530 5.907) 6.445 3.322 ( -1.655 -4.565 5.186) 7.105 3.410 ( 0.130 -3.661 3.380) 4.984 3.549 ( -11.482 -0.737 1.044) 11.553 3.809 ( 2.636 5.567 5.230) 8.080 3.906 ( -5.395 4.612 3.416) 7.876 3.965 ( 2.545 -12.765 -0.457) 13.024 4.022 ( -3.447 -16.116 0.322) 16.484 4.117 ( 0.346 -2.315 1.575) 2.821 4.130 ( -0.832 -5.295 2.606) 5.960 4.635 ( 2.853 -2.187 -1.749) 3.998 4.689 ( 0.476 2.836 -1.386) 3.193 4.746 ( 0.389 -1.705 -4.266) 4.611 4.822 ( -3.538 3.835 -2.384) 5.736 5.103 ( 5.257 -0.371 9.796) 11.123 5.254 ( -7.314 -0.025 9.051) 11.637 5.383 ( 3.659 9.232 1.245) 10.008 5.433 ( 1.488 5.635 5.294) 7.874 5.535 ( 2.290 5.671 3.797) 7.198 5.624 ( -3.830 1.872 6.553) 7.818 5.844 ( 8.232 0.947 18.738) 20.488 5.959 ( 2.820 1.873 -0.534) 3.428 6.000 ( -2.316 -0.802 9.589) 9.898 6.076 ( -3.240 0.751 -5.674) 6.577 6.150 ( 0.524 -1.436 -4.723) 4.965 6.166 ( 0.215 -1.115 1.208) 1.658 6.444 ( 0.806 -1.450 -1.067) 1.972 6.473 ( -1.373 -1.271 -1.965) 2.714 6.732 ( 3.169 4.284 16.835) 17.658 6.790 ( -2.098 2.077 15.527) 15.805 7.364 ( 10.410 3.892 23.770) 26.240 7.468 ( 12.221 -0.165 18.649) 22.297 7.645 ( -12.653 -1.760 21.305) 24.842 7.745 ( -10.687 -5.996 17.258) 21.166 8.470 ( 1.029 -1.706 -5.155) 5.527 8.498 ( -1.410 -2.025 -7.626) 8.015 8.758 ( 4.215 3.485 -0.540) 5.496 8.861 ( -4.893 6.207 -0.888) 7.954 9.101 ( 5.275 0.194 -13.995) 14.958 9.217 ( -4.619 0.786 -11.809) 12.704 9.349 ( 6.409 -6.047 -6.238) 10.796 9.504 ( -6.848 -6.900 -6.533) 11.713 9.717 ( 1.849 -5.864 -9.175) 11.045 9.804 ( -5.424 -5.835 -10.926) 13.522 10.062 ( 8.655 2.903 -8.561) 12.515 10.280 ( -9.902 -1.520 -6.087) 11.722 10.514 ( 4.850 7.489 -4.884) 10.172 10.589 ( -1.673 7.125 -6.221) 9.606 11.068 ( 0.876 -2.366 -0.713) 2.622 11.098 ( -1.679 -2.114 -1.219) 2.962 11.703 ( 2.613 0.449 -0.846) 2.783 11.736 ( -0.170 0.573 -2.227) 2.306 18.165 ( 2.054 0.234 -3.385) 3.966 18.210 ( -2.012 -0.755 -3.196) 3.852 18.242 ( 3.603 2.775 -1.323) 4.737 18.318 ( -3.114 2.344 -1.162) 4.067 19.259 ( 1.924 -0.896 0.252) 2.137 19.300 ( -1.799 -1.062 3.482) 4.060 19.586 ( 8.197 2.145 -6.927) 10.944 19.750 ( -6.831 -1.724 -9.200) 11.588 ======================= Grid point 112 (30/36) ======================= q-point: ( 0.40 0.40 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.064 ( 4.583 4.583 4.034) 7.634 2.127 ( -0.256 -0.256 1.487) 1.531 2.190 ( 5.204 5.204 2.026) 7.633 2.212 ( 8.943 8.943 9.020) 15.535 2.270 ( -0.160 -0.160 1.734) 1.749 2.445 ( -3.548 -3.548 -0.242) 5.023 2.458 ( 1.535 1.535 14.146) 14.311 2.653 ( -8.545 -8.545 9.016) 15.077 2.724 ( 12.216 12.216 2.018) 17.394 2.949 ( -4.683 -4.683 5.743) 8.766 3.086 ( 1.332 1.332 1.072) 2.168 3.120 ( 0.419 0.419 0.640) 0.872 3.235 ( -1.001 -1.001 7.573) 7.705 3.250 ( -1.227 -1.227 7.679) 7.873 3.353 ( -1.194 -1.194 0.626) 1.800 3.466 ( -8.857 -8.857 1.331) 12.596 3.682 ( -6.127 -6.127 -4.757) 9.884 3.704 ( -8.127 -8.127 -4.781) 12.449 3.934 ( 5.309 5.309 3.151) 8.143 4.004 ( 0.952 0.952 2.121) 2.512 4.075 ( 0.107 0.107 1.847) 1.853 4.113 ( -1.271 -1.271 0.801) 1.968 4.593 ( -0.373 -0.373 -5.560) 5.585 4.621 ( -2.980 -2.980 -6.197) 7.494 4.843 ( 5.367 5.367 -0.215) 7.593 4.911 ( 0.777 0.777 -1.357) 1.746 5.072 ( 0.587 0.587 11.723) 11.752 5.161 ( -5.933 -5.933 10.803) 13.678 5.536 ( 3.558 3.558 8.771) 10.112 5.547 ( 3.644 3.644 3.270) 6.103 5.647 ( 2.429 2.429 2.214) 4.087 5.668 ( 1.602 1.602 0.067) 2.266 5.887 ( 3.351 3.351 14.642) 15.390 5.958 ( -2.573 -2.573 11.763) 12.313 6.023 ( 3.336 3.336 -1.551) 4.967 6.094 ( -1.670 -1.670 -3.087) 3.887 6.108 ( 0.109 0.109 3.585) 3.588 6.140 ( -1.404 -1.404 6.972) 7.249 6.427 ( 0.024 0.024 -5.992) 5.992 6.443 ( -1.311 -1.311 -6.825) 7.072 6.828 ( 3.454 3.454 15.804) 16.542 6.842 ( 1.909 1.909 15.851) 16.079 7.432 ( 2.907 2.907 23.105) 23.468 7.521 ( 5.087 5.087 19.641) 20.918 7.546 ( -6.986 -6.986 21.500) 23.662 7.629 ( -4.490 -4.490 19.555) 20.560 8.443 ( -0.442 -0.442 -5.602) 5.637 8.457 ( -1.567 -1.567 -5.585) 6.009 8.868 ( 6.358 6.358 -1.639) 9.139 8.987 ( 0.938 0.938 4.225) 4.429 9.058 ( 0.349 0.349 -17.950) 17.956 9.193 ( -5.325 -5.325 -11.114) 13.425 9.289 ( 1.418 1.418 -7.150) 7.426 9.352 ( -4.744 -4.744 -7.400) 9.989 9.626 ( -1.428 -1.428 -10.077) 10.278 9.675 ( -5.273 -5.273 -10.564) 12.931 10.152 ( 4.796 4.796 -8.310) 10.726 10.239 ( -2.936 -2.936 -7.608) 8.667 10.656 ( 4.689 4.689 -5.930) 8.896 10.690 ( 1.705 1.705 -6.743) 7.161 11.031 ( -0.559 -0.559 -0.952) 1.237 11.049 ( -1.966 -1.966 -1.217) 3.035 11.720 ( 1.006 1.006 -0.058) 1.424 11.738 ( -0.490 -0.490 -0.774) 1.039 18.179 ( 0.885 0.885 -5.043) 5.196 18.196 ( -0.612 -0.612 -5.258) 5.329 18.307 ( 2.746 2.746 0.169) 3.887 18.343 ( -0.312 -0.312 0.016) 0.442 19.253 ( 0.415 0.415 -0.658) 0.882 19.273 ( -1.313 -1.313 0.945) 2.084 19.640 ( 2.788 2.788 -6.131) 7.290 19.700 ( -2.744 -2.744 -7.238) 8.212 ======================= Grid point 125 (31/36) ======================= q-point: ( 0.00 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.931 ( 0.000 0.000 10.001) 10.001 1.931 ( 0.000 0.000 10.001) 10.001 2.048 ( 0.000 0.000 2.584) 2.584 2.048 ( 0.000 0.000 2.584) 2.584 2.216 ( 0.000 0.000 -8.532) 8.532 2.216 ( 0.000 0.000 -8.532) 8.532 2.401 ( 0.000 0.000 3.885) 3.885 2.469 ( 0.000 0.000 -2.710) 2.710 2.863 ( 0.000 0.000 2.546) 2.546 2.917 ( -0.000 -0.000 -2.918) 2.918 3.121 ( 0.000 0.000 0.716) 0.716 3.121 ( 0.000 0.000 0.716) 0.716 3.389 ( -0.000 -0.000 5.373) 5.373 3.447 ( 0.000 0.000 -0.518) 0.518 3.774 ( 0.000 0.000 2.994) 2.994 3.804 ( 0.000 0.000 -0.244) 0.244 3.941 ( 0.000 -0.000 0.669) 0.669 3.941 ( -0.000 -0.000 0.669) 0.669 4.036 ( -0.000 -0.000 0.675) 0.675 4.050 ( 0.000 0.000 -0.683) 0.683 4.391 ( 0.000 0.000 -0.217) 0.217 4.391 ( 0.000 0.000 -0.217) 0.217 4.774 ( 0.000 0.000 0.579) 0.579 4.774 ( 0.000 0.000 0.579) 0.579 4.922 ( 0.000 0.000 20.646) 20.646 5.047 ( 0.000 0.000 15.603) 15.603 5.154 ( 0.000 0.000 0.261) 0.261 5.154 ( 0.000 0.000 0.261) 0.261 5.339 ( 0.000 0.000 -19.075) 19.075 5.342 ( -0.000 0.000 -0.574) 0.574 5.342 ( 0.000 0.000 -0.574) 0.574 5.345 ( 0.000 0.000 -10.156) 10.156 5.785 ( 0.000 0.000 6.554) 6.554 5.814 ( 0.000 0.000 4.161) 4.161 5.949 ( 0.000 0.000 -2.435) 2.435 5.974 ( 0.000 0.000 -3.646) 3.646 6.090 ( -0.000 -0.000 -4.028) 4.028 6.118 ( 0.000 0.000 -5.447) 5.447 6.498 ( 0.000 0.000 0.274) 0.274 6.498 ( 0.000 0.000 0.274) 0.274 7.298 ( -0.000 0.000 38.874) 38.874 7.440 ( 0.000 0.000 14.862) 14.862 7.440 ( 0.000 0.000 14.862) 14.862 7.604 ( 0.000 0.000 33.620) 33.620 8.039 ( 0.000 0.000 -33.247) 33.247 8.237 ( 0.000 0.000 -27.526) 27.526 8.441 ( 0.000 0.000 7.927) 7.927 8.441 ( -0.000 0.000 7.927) 7.927 8.622 ( 0.000 0.000 -4.379) 4.379 8.622 ( -0.000 0.000 -4.379) 4.379 8.889 ( 0.000 0.000 16.485) 16.485 9.139 ( -0.000 0.000 -7.156) 7.156 9.139 ( -0.000 0.000 -7.156) 7.156 9.207 ( -0.000 -0.000 -14.018) 14.018 9.886 ( 0.000 0.000 -7.211) 7.211 9.886 ( 0.000 0.000 -7.211) 7.211 9.995 ( 0.000 0.000 15.464) 15.464 10.156 ( 0.000 0.000 -0.309) 0.309 10.326 ( 0.000 0.000 0.165) 0.165 10.507 ( -0.000 0.000 -17.069) 17.069 11.112 ( 0.000 0.000 1.465) 1.465 11.140 ( 0.000 0.000 -1.284) 1.284 11.586 ( 0.000 0.000 -0.106) 0.106 11.586 ( -0.000 -0.000 -0.106) 0.106 18.083 ( 0.000 0.000 -0.461) 0.461 18.083 ( -0.000 0.000 -0.461) 0.461 18.321 ( 0.000 0.000 0.328) 0.328 18.345 ( 0.000 0.000 -1.953) 1.953 19.186 ( 0.000 0.000 -0.814) 0.814 19.186 ( 0.000 0.000 -0.814) 0.814 19.526 ( -0.000 -0.000 9.519) 9.519 19.730 ( 0.000 0.000 -10.916) 10.916 ======================= Grid point 126 (32/36) ======================= q-point: ( 0.20 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( -0.475 0.000 9.243) 9.255 2.004 ( 1.134 0.000 1.048) 1.544 2.055 ( 0.868 0.000 0.664) 1.093 2.072 ( 3.457 0.000 4.781) 5.899 2.183 ( 1.478 0.000 -0.499) 1.560 2.283 ( 5.634 0.000 -5.297) 7.733 2.462 ( 5.390 0.000 2.571) 5.972 2.525 ( 3.805 0.000 -3.243) 5.000 2.874 ( 1.776 0.000 0.849) 1.968 2.895 ( -0.650 0.000 -1.086) 1.265 3.112 ( -1.321 0.000 1.629) 2.097 3.125 ( -0.541 0.000 0.378) 0.660 3.405 ( 0.732 0.000 3.710) 3.782 3.441 ( -0.483 0.000 0.161) 0.510 3.682 ( -7.375 0.000 2.862) 7.911 3.715 ( -6.837 0.000 -0.646) 6.868 3.906 ( -3.553 0.000 3.545) 5.019 3.964 ( -0.516 0.000 -2.225) 2.284 4.030 ( -0.826 0.000 1.728) 1.916 4.056 ( 1.314 0.000 -0.794) 1.535 4.404 ( 0.742 0.000 1.442) 1.622 4.428 ( 2.853 0.000 -1.071) 3.047 4.588 ( -9.539 0.000 5.578) 11.051 4.668 ( -6.162 0.000 -2.211) 6.546 4.828 ( -5.320 0.000 10.225) 11.527 4.984 ( -7.959 0.000 -4.991) 9.395 5.131 ( -0.726 0.000 1.937) 2.069 5.159 ( -5.669 0.000 -0.927) 5.745 5.287 ( 8.446 0.000 7.307) 11.168 5.401 ( 7.160 0.000 1.745) 7.369 5.562 ( 12.648 0.000 -6.719) 14.322 5.652 ( 14.779 0.000 -7.794) 16.708 5.742 ( -3.778 0.000 7.006) 7.960 5.785 ( -2.649 0.000 3.530) 4.413 5.987 ( 3.464 0.000 0.568) 3.511 6.040 ( 5.303 0.000 -3.740) 6.489 6.069 ( -1.813 0.000 -3.601) 4.031 6.103 ( -1.084 0.000 -5.038) 5.153 6.494 ( -0.519 0.000 0.481) 0.708 6.498 ( -0.166 0.000 0.059) 0.176 7.235 ( -3.212 0.000 31.709) 31.871 7.389 ( -4.671 0.000 23.712) 24.168 7.569 ( 9.521 0.000 21.150) 23.194 7.613 ( 1.598 0.000 17.856) 17.927 8.065 ( 2.525 0.000 -28.747) 28.858 8.104 ( -10.004 0.000 -24.153) 26.143 8.337 ( -9.228 0.000 13.696) 16.514 8.401 ( -3.774 0.000 6.579) 7.585 8.675 ( 5.956 0.000 -5.629) 8.195 8.695 ( 4.264 0.000 -5.942) 7.314 8.880 ( -2.514 0.000 5.222) 5.796 9.030 ( -3.910 0.000 -12.574) 13.168 9.235 ( 8.840 0.000 2.571) 9.206 9.380 ( 9.078 0.000 -8.516) 12.448 9.785 ( -4.796 0.000 -5.748) 7.486 9.795 ( -6.229 0.000 -7.442) 9.705 9.982 ( -4.167 0.000 15.097) 15.661 10.242 ( 5.030 0.000 -3.426) 6.085 10.354 ( 2.459 0.000 -2.894) 3.798 10.398 ( -8.920 0.000 -12.575) 15.418 11.101 ( -0.684 0.000 1.012) 1.221 11.124 ( -1.202 0.000 -1.220) 1.713 11.623 ( 2.867 0.000 -0.027) 2.867 11.631 ( 3.237 0.000 -0.865) 3.350 18.102 ( 1.734 0.000 -0.455) 1.793 18.104 ( 1.876 0.000 -0.633) 1.980 18.291 ( -2.612 0.000 0.059) 2.612 18.308 ( -3.104 0.000 -1.536) 3.463 19.228 ( 3.640 0.000 0.575) 3.685 19.259 ( 6.194 0.000 -2.540) 6.695 19.500 ( -2.321 0.000 8.778) 9.080 19.692 ( -3.593 0.000 -10.323) 10.930 ======================= Grid point 127 (33/36) ======================= q-point: ( 0.40 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.924 ( 0.388 0.000 4.897) 4.913 1.961 ( -2.878 0.000 1.067) 3.069 2.072 ( 0.549 0.000 -0.291) 0.621 2.081 ( -0.441 0.000 -1.043) 1.133 2.331 ( 5.318 0.000 4.302) 6.840 2.366 ( 1.012 0.000 0.644) 1.200 2.639 ( 9.284 0.000 -0.264) 9.288 2.641 ( 7.515 0.000 -0.575) 7.537 2.922 ( 2.385 0.000 0.742) 2.497 2.931 ( 2.206 0.000 -0.611) 2.289 3.044 ( -4.664 0.000 2.107) 5.117 3.060 ( -5.490 0.000 0.954) 5.572 3.404 ( -0.182 0.000 2.732) 2.738 3.427 ( -1.188 0.000 0.584) 1.324 3.521 ( -4.663 0.000 2.351) 5.222 3.559 ( -6.368 0.000 -1.203) 6.480 3.855 ( 0.010 0.000 4.454) 4.454 3.900 ( -3.543 0.000 0.276) 3.554 4.039 ( 0.950 0.000 0.235) 0.979 4.062 ( -0.826 0.000 -1.544) 1.751 4.414 ( 0.495 0.000 3.813) 3.845 4.440 ( -2.118 0.000 3.030) 3.697 4.524 ( 3.042 0.000 0.406) 3.069 4.591 ( -2.564 0.000 -3.829) 4.608 4.760 ( 0.256 0.000 1.948) 1.965 4.834 ( -5.686 0.000 -4.848) 7.472 5.079 ( -1.787 0.000 0.245) 1.804 5.085 ( -2.063 0.000 -0.428) 2.107 5.465 ( 7.960 0.000 8.956) 11.983 5.564 ( 6.827 0.000 2.409) 7.240 5.624 ( -5.831 0.000 8.122) 9.998 5.702 ( -5.124 0.000 2.530) 5.714 5.797 ( 7.835 0.000 -3.673) 8.653 5.868 ( 3.321 0.000 -8.109) 8.763 6.017 ( -0.855 0.000 -4.414) 4.496 6.049 ( -2.472 0.000 -5.890) 6.388 6.112 ( 6.308 0.000 5.239) 8.200 6.164 ( 2.778 0.000 0.059) 2.778 6.478 ( -0.569 0.000 0.433) 0.715 6.486 ( -0.913 0.000 -0.380) 0.989 7.204 ( 0.736 0.000 29.739) 29.748 7.271 ( -5.218 0.000 29.500) 29.958 7.694 ( 6.190 0.000 -2.655) 6.735 7.803 ( 10.795 0.000 21.328) 23.904 7.882 ( -8.715 0.000 -17.329) 19.397 8.070 ( -9.903 0.000 10.495) 14.430 8.178 ( 2.745 0.000 -9.710) 10.090 8.293 ( -5.909 0.000 -2.993) 6.624 8.746 ( 1.146 0.000 -3.682) 3.856 8.781 ( -1.275 0.000 -7.432) 7.540 8.861 ( 5.872 0.000 0.295) 5.879 8.976 ( -3.041 0.000 -11.110) 11.518 9.439 ( 7.498 0.000 3.639) 8.335 9.485 ( 0.900 0.000 -3.609) 3.719 9.694 ( -0.912 0.000 -2.422) 2.588 9.803 ( -3.395 0.000 1.593) 3.750 9.858 ( 4.315 0.000 -0.939) 4.416 10.115 ( -13.404 0.000 -14.157) 19.496 10.368 ( 3.118 0.000 0.150) 3.122 10.396 ( 0.642 0.000 -2.534) 2.614 11.093 ( -0.010 0.000 -0.008) 0.012 11.101 ( -0.782 0.000 -0.809) 1.125 11.679 ( 1.819 0.000 -0.421) 1.867 11.685 ( 1.339 0.000 -1.105) 1.736 18.153 ( 2.952 0.000 -0.436) 2.984 18.158 ( 3.100 0.000 -0.961) 3.246 18.223 ( -3.423 0.000 -0.258) 3.433 18.232 ( -3.660 0.000 -1.124) 3.829 19.323 ( 4.838 0.000 3.534) 5.992 19.400 ( 2.462 0.000 -0.587) 2.531 19.447 ( 1.303 0.000 1.462) 1.959 19.582 ( -6.462 0.000 -8.493) 10.672 ======================= Grid point 131 (34/36) ======================= q-point: ( 0.20 0.20 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.989 ( 1.663 1.663 2.873) 3.713 2.050 ( 2.677 2.677 4.666) 6.008 2.101 ( 3.500 3.500 6.719) 8.345 2.102 ( 3.301 3.301 -0.214) 4.673 2.232 ( 4.679 4.679 -0.912) 6.680 2.324 ( 5.567 5.567 -4.163) 8.905 2.393 ( -0.642 -0.642 1.984) 2.182 2.560 ( -0.711 -0.711 -1.550) 1.848 2.880 ( 4.794 4.794 -0.440) 6.793 2.933 ( -4.792 -4.792 1.671) 6.980 3.012 ( 4.071 4.071 -0.021) 5.757 3.293 ( 3.674 3.674 0.744) 5.248 3.328 ( -4.445 -4.445 2.494) 6.763 3.432 ( -1.390 -1.390 1.900) 2.735 3.565 ( -5.904 -5.904 1.804) 8.543 3.778 ( -2.448 -2.448 0.594) 3.512 3.884 ( -1.903 -1.903 1.902) 3.295 3.912 ( -2.297 -2.297 -0.107) 3.250 3.997 ( -0.938 -0.938 -0.391) 1.383 4.102 ( 1.654 1.654 0.309) 2.360 4.249 ( -12.538 -12.538 3.232) 18.023 4.290 ( -9.352 -9.352 0.433) 13.232 4.566 ( 6.558 6.558 -0.503) 9.288 4.671 ( -7.079 -7.079 4.304) 10.898 4.773 ( -9.346 -9.346 -5.182) 14.197 4.830 ( 1.961 1.961 -0.061) 2.773 5.206 ( 2.267 2.267 7.370) 8.037 5.260 ( 5.093 5.093 0.007) 7.203 5.446 ( 3.458 3.458 -0.006) 4.890 5.449 ( 7.154 7.154 6.594) 12.077 5.659 ( 8.617 8.617 -6.130) 13.641 5.672 ( -4.721 -4.721 5.809) 8.850 5.740 ( 9.173 9.173 -6.341) 14.440 5.795 ( -0.577 -0.577 4.335) 4.411 5.973 ( 1.059 1.059 -1.164) 1.897 6.035 ( -2.473 -2.473 -3.624) 5.036 6.104 ( -0.383 -0.383 -4.729) 4.760 6.119 ( 4.839 4.839 -0.773) 6.887 6.472 ( -1.252 -1.252 0.408) 1.817 6.499 ( -0.799 -0.799 0.215) 1.150 7.228 ( 0.032 0.032 29.741) 29.741 7.366 ( -2.688 -2.688 29.862) 30.103 7.622 ( 5.945 5.945 15.548) 17.676 7.645 ( 2.592 2.592 12.516) 13.042 8.058 ( -5.060 -5.060 -18.101) 19.465 8.077 ( 1.307 1.307 -25.152) 25.220 8.284 ( -5.797 -5.797 14.355) 16.530 8.334 ( -5.039 -5.039 4.611) 8.488 8.592 ( -0.047 -0.047 -7.212) 7.213 8.828 ( -3.519 -3.519 -9.096) 10.368 8.851 ( 7.475 7.475 -4.068) 11.327 9.136 ( 0.011 0.011 -5.586) 5.586 9.162 ( 4.054 4.054 5.006) 7.610 9.460 ( 2.519 2.519 -4.620) 5.834 9.666 ( -6.329 -6.329 -5.023) 10.263 9.766 ( -1.286 -1.286 -8.464) 8.657 9.936 ( -5.499 -5.499 13.046) 15.188 10.274 ( -4.502 -4.502 -14.312) 15.664 10.332 ( 4.637 4.637 0.658) 6.590 10.449 ( 3.207 3.207 -4.503) 6.392 11.076 ( -1.560 -1.560 0.461) 2.253 11.110 ( -1.316 -1.316 -0.855) 2.048 11.643 ( 2.101 2.101 -0.095) 2.973 11.670 ( 2.458 2.458 -0.894) 3.589 18.094 ( 0.426 0.426 -0.929) 1.108 18.153 ( 3.150 3.150 -0.309) 4.465 18.226 ( -3.372 -3.372 -0.965) 4.865 18.338 ( 0.179 0.179 -0.478) 0.540 19.207 ( 0.849 0.849 -0.598) 1.341 19.356 ( 5.930 5.930 -1.594) 8.536 19.466 ( -3.040 -3.040 7.083) 8.286 19.667 ( -2.289 -2.289 -8.735) 9.316 ======================= Grid point 132 (35/36) ======================= q-point: ( 0.40 0.20 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.010 ( 1.306 5.927 2.438) 6.541 2.057 ( -2.516 7.737 2.743) 8.586 2.115 ( 0.676 4.559 -0.137) 4.611 2.129 ( 0.114 4.154 0.086) 4.156 2.387 ( 2.840 1.591 3.961) 5.127 2.408 ( 0.273 3.588 1.489) 3.894 2.538 ( 12.383 0.396 -1.618) 12.494 2.610 ( 6.116 -3.595 0.049) 7.095 2.904 ( 2.911 -3.749 3.227) 5.739 2.999 ( 3.826 5.790 -0.121) 6.942 3.068 ( 0.117 4.200 0.549) 4.237 3.122 ( -11.191 1.243 2.332) 11.499 3.340 ( 0.346 -3.645 0.777) 3.743 3.393 ( -2.249 -2.762 1.858) 4.017 3.470 ( -2.175 -4.072 1.895) 4.991 3.556 ( -11.664 -1.071 -0.069) 11.713 3.882 ( 2.441 2.699 2.088) 4.196 3.947 ( 2.703 -12.636 -0.834) 12.949 3.954 ( -3.239 3.657 1.267) 5.047 4.018 ( -5.100 -15.232 -0.452) 16.069 4.142 ( 0.677 -5.777 0.888) 5.884 4.178 ( -3.120 -8.737 1.437) 9.388 4.596 ( -0.272 -6.788 -0.836) 6.845 4.633 ( -3.714 -7.531 -3.375) 9.050 4.695 ( 5.344 7.633 -0.721) 9.345 4.798 ( -4.110 6.984 -0.420) 8.115 5.250 ( 4.220 7.743 3.702) 9.564 5.364 ( -5.304 9.964 2.338) 11.527 5.417 ( 6.395 1.554 2.930) 7.204 5.547 ( -4.990 -2.276 4.892) 7.349 5.634 ( 5.844 3.122 3.438) 7.465 5.745 ( -3.830 1.903 3.557) 5.563 5.834 ( 6.401 3.047 -2.126) 7.401 5.914 ( 1.255 3.780 -6.302) 7.455 5.996 ( 1.120 -1.237 -4.920) 5.195 6.040 ( 1.033 0.167 -1.726) 2.018 6.107 ( 4.376 -0.179 0.147) 4.382 6.191 ( 0.256 1.684 1.132) 2.045 6.448 ( -0.685 -2.373 0.343) 2.494 6.463 ( -1.990 -2.464 0.021) 3.167 7.250 ( 1.855 4.030 30.134) 30.459 7.300 ( -2.884 2.482 30.571) 30.807 7.722 ( 5.834 2.589 -0.848) 6.439 7.821 ( 11.300 1.549 16.279) 19.878 7.891 ( -9.074 0.623 -11.116) 14.363 8.074 ( -10.860 0.236 12.090) 16.253 8.143 ( 2.947 -2.946 -10.765) 11.543 8.234 ( -4.630 -5.256 -3.329) 7.755 8.654 ( 4.166 -3.685 -10.403) 11.796 8.743 ( -4.189 -2.816 -12.454) 13.438 8.988 ( 5.310 8.051 0.193) 9.647 9.075 ( -2.395 6.884 -3.962) 8.296 9.327 ( 5.177 -6.704 2.618) 8.866 9.409 ( -4.083 -8.075 -3.231) 9.608 9.599 ( 2.180 -7.044 -2.178) 7.688 9.757 ( -9.534 -5.847 6.929) 13.157 9.877 ( 9.590 3.427 -8.101) 13.013 10.102 ( -10.202 -0.661 -10.368) 14.561 10.447 ( 4.344 6.280 -1.506) 7.783 10.492 ( 0.219 6.092 -2.846) 6.728 11.059 ( 0.120 -2.464 -0.203) 2.476 11.078 ( -1.444 -2.105 -0.631) 2.630 11.691 ( 1.857 1.177 -0.295) 2.218 11.706 ( 0.599 1.370 -0.754) 1.675 18.117 ( 1.666 -0.945 -1.261) 2.293 18.162 ( -2.555 -2.346 -1.279) 3.697 18.230 ( 3.901 3.977 -0.199) 5.574 18.307 ( -2.905 3.260 -0.208) 4.371 19.269 ( 4.554 -2.795 0.539) 5.370 19.376 ( -4.929 -3.543 3.416) 6.966 19.486 ( 5.739 3.599 -2.733) 7.305 19.596 ( -4.347 0.658 -5.507) 7.047 ======================= Grid point 137 (36/36) ======================= q-point: ( 0.40 0.40 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.110 ( 3.494 3.494 1.053) 5.052 2.148 ( 0.584 0.584 0.563) 0.999 2.219 ( 4.382 4.382 0.782) 6.246 2.299 ( -1.020 -1.020 0.956) 1.730 2.305 ( 5.119 5.119 1.542) 7.401 2.430 ( -3.646 -3.646 -0.749) 5.211 2.680 ( 9.472 9.472 6.617) 14.941 2.756 ( 13.459 13.459 0.941) 19.057 2.836 ( -1.033 -1.033 6.369) 6.535 3.051 ( -6.543 -6.543 3.729) 9.976 3.098 ( 2.142 2.142 0.264) 3.041 3.133 ( 0.819 0.819 0.438) 1.238 3.312 ( 0.124 0.124 0.957) 0.973 3.344 ( -1.222 -1.222 2.246) 2.834 3.384 ( -3.010 -3.010 1.953) 4.684 3.477 ( -9.733 -9.733 -0.121) 13.765 3.587 ( -9.891 -9.891 -3.511) 14.422 3.614 ( -12.273 -12.273 -3.500) 17.705 3.974 ( 4.621 4.621 0.924) 6.600 4.032 ( 1.229 1.229 0.670) 1.863 4.101 ( -0.890 -0.890 0.682) 1.432 4.124 ( -1.041 -1.041 0.279) 1.498 4.510 ( -1.357 -1.357 -2.194) 2.915 4.524 ( -2.627 -2.627 -2.977) 4.761 4.835 ( 5.107 5.107 -0.309) 7.229 4.891 ( 0.710 0.710 -0.545) 1.142 5.275 ( 0.832 0.832 7.258) 7.353 5.351 ( -5.179 -5.179 6.859) 10.035 5.553 ( 6.763 6.763 -0.970) 9.614 5.649 ( 2.012 2.012 -0.156) 2.849 5.655 ( 2.278 2.278 1.268) 3.462 5.744 ( -2.193 -2.193 2.005) 3.693 5.895 ( 2.225 2.225 0.709) 3.225 5.935 ( -1.590 -1.590 -0.470) 2.297 6.035 ( 3.664 3.664 -5.900) 7.852 6.085 ( -0.357 -0.357 -4.352) 4.381 6.127 ( 5.661 5.661 2.044) 8.263 6.214 ( -0.494 -0.494 1.208) 1.395 6.391 ( -2.406 -2.406 0.154) 3.406 6.392 ( -3.044 -3.044 0.083) 4.306 7.343 ( 3.427 3.427 31.784) 32.152 7.356 ( 1.933 1.933 31.787) 31.905 7.781 ( 2.986 2.986 7.121) 8.279 7.865 ( -3.705 -3.705 5.261) 7.425 7.905 ( 6.884 6.884 1.868) 9.913 8.065 ( -3.333 -3.333 19.509) 20.071 8.092 ( -1.430 -1.430 -8.738) 8.969 8.093 ( -4.725 -4.725 -19.631) 20.737 8.635 ( 1.659 1.659 -16.891) 17.053 8.688 ( -2.539 -2.539 -18.606) 18.950 9.100 ( 1.332 1.332 2.524) 3.150 9.193 ( -6.798 -6.798 0.851) 9.652 9.210 ( 6.318 6.318 -2.456) 9.267 9.318 ( 1.393 1.393 5.731) 6.060 9.461 ( -2.675 -2.675 -5.613) 6.768 9.584 ( -9.132 -9.132 2.500) 13.155 9.980 ( 5.171 5.171 -7.065) 10.168 10.070 ( -2.838 -2.838 -7.495) 8.502 10.565 ( 3.776 3.776 -2.521) 5.906 10.586 ( 1.971 1.971 -3.000) 4.095 11.018 ( -0.823 -0.823 -0.334) 1.211 11.031 ( -1.797 -1.797 -0.524) 2.595 11.718 ( 1.051 1.051 -0.057) 1.488 11.727 ( 0.333 0.333 -0.284) 0.550 18.111 ( 0.282 0.282 -1.728) 1.773 18.126 ( -1.122 -1.122 -1.731) 2.349 18.311 ( 3.149 3.149 0.141) 4.456 18.346 ( 0.124 0.124 0.183) 0.253 19.243 ( 0.616 0.616 -0.252) 0.907 19.292 ( -3.641 -3.641 0.744) 5.203 19.556 ( 2.645 2.645 -2.179) 4.329 19.594 ( -0.908 -0.908 -2.996) 3.260 =================== 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 3/19800 10.0 557.243 557.243 598.654 0.000 0.000 0.000 3/19800 20.0 146.873 146.873 214.056 -0.000 0.000 0.000 3/19800 30.0 56.496 56.496 86.852 -0.000 0.000 0.000 3/19800 40.0 29.710 29.710 46.360 -0.000 0.000 0.000 3/19800 50.0 19.006 19.006 29.458 -0.000 0.000 0.000 3/19800 60.0 13.681 13.681 20.906 -0.000 0.000 0.000 3/19800 70.0 10.603 10.603 15.981 -0.000 0.000 0.000 3/19800 80.0 8.628 8.628 12.870 -0.000 0.000 0.000 3/19800 90.0 7.266 7.266 10.762 -0.000 0.000 0.000 3/19800 100.0 6.275 6.275 9.254 -0.000 0.000 0.000 3/19800 110.0 5.523 5.523 8.126 -0.000 0.000 0.000 3/19800 120.0 4.934 4.934 7.253 -0.000 0.000 0.000 3/19800 130.0 4.461 4.461 6.557 -0.000 0.000 0.000 3/19800 140.0 4.072 4.072 5.989 -0.000 0.000 0.000 3/19800 150.0 3.748 3.748 5.516 -0.000 0.000 0.000 3/19800 160.0 3.472 3.472 5.115 -0.000 0.000 0.000 3/19800 170.0 3.236 3.236 4.772 -0.000 0.000 0.000 3/19800 180.0 3.030 3.030 4.473 -0.000 0.000 0.000 3/19800 190.0 2.850 2.850 4.211 -0.000 0.000 0.000 3/19800 200.0 2.691 2.691 3.979 -0.000 0.000 0.000 3/19800 210.0 2.549 2.549 3.773 -0.000 0.000 0.000 3/19800 220.0 2.422 2.422 3.587 -0.000 0.000 0.000 3/19800 230.0 2.307 2.307 3.420 -0.000 0.000 0.000 3/19800 240.0 2.203 2.203 3.268 -0.000 0.000 0.000 3/19800 250.0 2.108 2.108 3.129 -0.000 0.000 0.000 3/19800 260.0 2.021 2.021 3.002 -0.000 0.000 0.000 3/19800 270.0 1.941 1.941 2.885 -0.000 0.000 0.000 3/19800 280.0 1.867 1.867 2.777 -0.000 0.000 0.000 3/19800 290.0 1.799 1.799 2.677 -0.000 0.000 0.000 3/19800 300.0 1.736 1.736 2.584 -0.000 0.000 0.000 3/19800 310.0 1.677 1.677 2.498 -0.000 0.000 0.000 3/19800 320.0 1.622 1.622 2.417 -0.000 0.000 0.000 3/19800 330.0 1.571 1.571 2.341 -0.000 0.000 0.000 3/19800 340.0 1.523 1.523 2.270 -0.000 0.000 0.000 3/19800 350.0 1.478 1.478 2.203 -0.000 0.000 0.000 3/19800 360.0 1.435 1.435 2.141 -0.000 0.000 0.000 3/19800 370.0 1.395 1.395 2.081 -0.000 0.000 0.000 3/19800 380.0 1.357 1.357 2.025 -0.000 0.000 0.000 3/19800 390.0 1.321 1.321 1.972 -0.000 0.000 0.000 3/19800 400.0 1.287 1.287 1.922 -0.000 0.000 0.000 3/19800 410.0 1.255 1.255 1.874 -0.000 0.000 0.000 3/19800 420.0 1.224 1.224 1.829 -0.000 0.000 0.000 3/19800 430.0 1.195 1.195 1.785 -0.000 0.000 0.000 3/19800 440.0 1.167 1.167 1.744 -0.000 0.000 0.000 3/19800 450.0 1.141 1.141 1.705 -0.000 0.000 0.000 3/19800 460.0 1.115 1.115 1.667 -0.000 0.000 0.000 3/19800 470.0 1.091 1.091 1.631 -0.000 0.000 0.000 3/19800 480.0 1.068 1.068 1.597 -0.000 0.000 0.000 3/19800 490.0 1.046 1.046 1.564 -0.000 0.000 0.000 3/19800 500.0 1.024 1.024 1.532 -0.000 0.000 0.000 3/19800 510.0 1.004 1.004 1.502 -0.000 0.000 0.000 3/19800 520.0 0.984 0.984 1.472 -0.000 0.000 0.000 3/19800 530.0 0.966 0.966 1.444 -0.000 0.000 0.000 3/19800 540.0 0.947 0.947 1.417 -0.000 0.000 0.000 3/19800 550.0 0.930 0.930 1.391 -0.000 0.000 0.000 3/19800 560.0 0.913 0.913 1.366 -0.000 0.000 0.000 3/19800 570.0 0.897 0.897 1.342 -0.000 0.000 0.000 3/19800 580.0 0.881 0.881 1.319 -0.000 0.000 0.000 3/19800 590.0 0.866 0.866 1.296 -0.000 0.000 0.000 3/19800 600.0 0.851 0.851 1.274 -0.000 0.000 0.000 3/19800 610.0 0.837 0.837 1.253 -0.000 0.000 0.000 3/19800 620.0 0.824 0.824 1.233 -0.000 0.000 0.000 3/19800 630.0 0.810 0.810 1.213 -0.000 0.000 0.000 3/19800 640.0 0.798 0.798 1.194 -0.000 0.000 0.000 3/19800 650.0 0.785 0.785 1.176 -0.000 0.000 0.000 3/19800 660.0 0.773 0.773 1.158 -0.000 0.000 0.000 3/19800 670.0 0.762 0.762 1.140 -0.000 0.000 0.000 3/19800 680.0 0.750 0.750 1.123 -0.000 0.000 0.000 3/19800 690.0 0.739 0.739 1.107 -0.000 0.000 0.000 3/19800 700.0 0.729 0.729 1.091 -0.000 0.000 0.000 3/19800 710.0 0.718 0.718 1.076 -0.000 0.000 0.000 3/19800 720.0 0.708 0.708 1.061 -0.000 0.000 0.000 3/19800 730.0 0.698 0.698 1.046 -0.000 0.000 0.000 3/19800 740.0 0.689 0.689 1.032 -0.000 0.000 0.000 3/19800 750.0 0.680 0.680 1.018 -0.000 0.000 0.000 3/19800 760.0 0.671 0.671 1.005 -0.000 0.000 0.000 3/19800 770.0 0.662 0.662 0.991 -0.000 0.000 0.000 3/19800 780.0 0.653 0.653 0.979 -0.000 0.000 0.000 3/19800 790.0 0.645 0.645 0.966 -0.000 0.000 0.000 3/19800 800.0 0.637 0.637 0.954 -0.000 0.000 0.000 3/19800 810.0 0.629 0.629 0.942 -0.000 0.000 0.000 3/19800 820.0 0.621 0.621 0.931 -0.000 0.000 0.000 3/19800 830.0 0.614 0.614 0.919 -0.000 0.000 0.000 3/19800 840.0 0.606 0.606 0.908 -0.000 0.000 0.000 3/19800 850.0 0.599 0.599 0.898 -0.000 0.000 0.000 3/19800 860.0 0.592 0.592 0.887 -0.000 0.000 0.000 3/19800 870.0 0.585 0.585 0.877 -0.000 0.000 0.000 3/19800 880.0 0.579 0.579 0.867 -0.000 0.000 0.000 3/19800 890.0 0.572 0.572 0.857 -0.000 0.000 0.000 3/19800 900.0 0.566 0.566 0.848 -0.000 0.000 0.000 3/19800 910.0 0.559 0.559 0.838 -0.000 0.000 0.000 3/19800 920.0 0.553 0.553 0.829 -0.000 0.000 0.000 3/19800 930.0 0.547 0.547 0.820 -0.000 0.000 0.000 3/19800 940.0 0.542 0.542 0.812 -0.000 0.000 0.000 3/19800 950.0 0.536 0.536 0.803 -0.000 0.000 0.000 3/19800 960.0 0.530 0.530 0.795 -0.000 0.000 0.000 3/19800 970.0 0.525 0.525 0.786 -0.000 0.000 0.000 3/19800 980.0 0.519 0.519 0.778 -0.000 0.000 0.000 3/19800 990.0 0.514 0.514 0.770 -0.000 0.000 0.000 3/19800 1000.0 0.509 0.509 0.763 -0.000 0.000 0.000 3/19800 Thermal conductivity related properties were written into "kappa-m5511.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:43:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|