----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:12:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.505744490000001 3.505744490000001 3.125989025000000 b 3.505744490000001 -3.505744490000001 3.125989025000000 c 3.505744490000001 3.505744490000001 -3.125989025000000 Atomic positions (fractional): *1 O 0.60983182779712 0.92738257580932 0.68244925198781 15.999 2 O 0.67738257580932 0.85983182779712 0.18244925198781 15.999 3 O 0.67738257580932 0.49493332382151 0.81755074801219 15.999 4 O 0.24493332382151 0.92738257580932 0.31755074801219 15.999 5 O 0.07261742419068 0.39016817220288 0.31755074801219 15.999 6 O 0.14016817220288 0.32261742419068 0.81755074801219 15.999 7 O 0.50506667617849 0.32261742419069 0.18244925198781 15.999 8 O 0.07261742419068 0.75506667617849 0.68244925198781 15.999 *9 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 10 As 0.25000000000000 0.75000000000000 0.50000000000000 74.922 *11 Ho 0.75000000000000 0.25000000000000 0.50000000000000 164.930 12 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.011488980000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.011488980000001 0.000000000000000 c 0.000000000000000 0.000000000000000 6.251978050000000 Atomic positions (fractional): *1 O 0.00000000000000 0.68244925198781 0.92738257580932 15.999 > 1 2 O 0.18244925198781 0.00000000000000 0.67738257580932 15.999 > 2 3 O 0.31755074801219 0.50000000000000 0.17738257580931 15.999 > 3 4 O 0.00000000000000 0.31755074801219 0.92738257580932 15.999 > 4 5 O 0.81755074801219 0.50000000000000 0.57261742419068 15.999 > 5 6 O 0.50000000000000 0.31755074801219 0.82261742419068 15.999 > 6 7 O 0.00000000000000 0.18244925198781 0.32261742419069 15.999 > 7 8 O 0.18244925198781 0.50000000000000 0.57261742419068 15.999 > 8 9 O 0.50000000000000 0.18244925198781 0.42738257580931 15.999 > 1 10 O 0.68244925198781 0.50000000000000 0.17738257580931 15.999 > 2 11 O 0.81755074801219 0.00000000000000 0.67738257580932 15.999 > 3 12 O 0.50000000000000 0.81755074801219 0.42738257580931 15.999 > 4 13 O 0.31755074801219 0.00000000000000 0.07261742419068 15.999 > 5 14 O 0.00000000000000 0.81755074801219 0.32261742419069 15.999 > 6 15 O 0.50000000000000 0.68244925198781 0.82261742419068 15.999 > 7 16 O 0.68244925198781 0.00000000000000 0.07261742419068 15.999 > 8 *17 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 > 9 18 As 0.00000000000000 0.50000000000000 0.75000000000000 74.922 > 10 19 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 > 9 20 As 0.50000000000000 0.00000000000000 0.25000000000000 74.922 > 10 *21 Ho 0.50000000000000 0.00000000000000 0.75000000000000 164.930 > 11 22 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 > 12 23 Ho 0.00000000000000 0.50000000000000 0.25000000000000 164.930 > 11 24 Ho 0.50000000000000 0.50000000000000 0.50000000000000 164.930 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 7.011488980000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.011488980000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.503956100000000 Atomic positions (fractional): *1 O 0.00000000000000 0.68244925198781 0.46369128790466 15.999 > 1 2 O 0.00000000000000 0.68244925198781 0.96369128790466 15.999 > 1 3 O 0.18244925198781 0.00000000000000 0.33869128790466 15.999 > 2 4 O 0.18244925198781 0.00000000000000 0.83869128790466 15.999 > 2 5 O 0.31755074801219 0.50000000000000 0.08869128790466 15.999 > 3 6 O 0.31755074801219 0.50000000000000 0.58869128790466 15.999 > 3 7 O 0.00000000000000 0.31755074801219 0.46369128790466 15.999 > 4 8 O 0.00000000000000 0.31755074801219 0.96369128790466 15.999 > 4 9 O 0.81755074801219 0.50000000000000 0.28630871209534 15.999 > 5 10 O 0.81755074801219 0.50000000000000 0.78630871209534 15.999 > 5 11 O 0.50000000000000 0.31755074801219 0.41130871209534 15.999 > 6 12 O 0.50000000000000 0.31755074801219 0.91130871209534 15.999 > 6 13 O 0.00000000000000 0.18244925198781 0.16130871209534 15.999 > 7 14 O 0.00000000000000 0.18244925198781 0.66130871209534 15.999 > 7 15 O 0.18244925198781 0.50000000000000 0.28630871209534 15.999 > 8 16 O 0.18244925198781 0.50000000000000 0.78630871209534 15.999 > 8 17 O 0.50000000000000 0.18244925198781 0.21369128790466 15.999 > 1 18 O 0.50000000000000 0.18244925198781 0.71369128790466 15.999 > 1 19 O 0.68244925198781 0.50000000000000 0.08869128790466 15.999 > 2 20 O 0.68244925198781 0.50000000000000 0.58869128790466 15.999 > 2 21 O 0.81755074801219 0.00000000000000 0.33869128790466 15.999 > 3 22 O 0.81755074801219 0.00000000000000 0.83869128790466 15.999 > 3 23 O 0.50000000000000 0.81755074801219 0.21369128790466 15.999 > 4 24 O 0.50000000000000 0.81755074801219 0.71369128790466 15.999 > 4 25 O 0.31755074801219 0.00000000000000 0.03630871209534 15.999 > 5 26 O 0.31755074801219 0.00000000000000 0.53630871209534 15.999 > 5 27 O 0.00000000000000 0.81755074801219 0.16130871209534 15.999 > 6 28 O 0.00000000000000 0.81755074801219 0.66130871209534 15.999 > 6 29 O 0.50000000000000 0.68244925198781 0.41130871209534 15.999 > 7 30 O 0.50000000000000 0.68244925198781 0.91130871209534 15.999 > 7 31 O 0.68244925198781 0.00000000000000 0.03630871209534 15.999 > 8 32 O 0.68244925198781 0.00000000000000 0.53630871209534 15.999 > 8 *33 As 0.00000000000000 0.00000000000000 0.25000000000000 74.922 > 9 34 As 0.00000000000000 0.00000000000000 0.75000000000000 74.922 > 9 35 As 0.00000000000000 0.50000000000000 0.37500000000000 74.922 > 10 36 As 0.00000000000000 0.50000000000000 0.87500000000000 74.922 > 10 37 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 > 9 38 As 0.50000000000000 0.50000000000000 0.50000000000000 74.922 > 9 39 As 0.50000000000000 0.00000000000000 0.12500000000000 74.922 > 10 40 As 0.50000000000000 0.00000000000000 0.62500000000000 74.922 > 10 *41 Ho 0.50000000000000 0.00000000000000 0.37500000000000 164.930 > 11 42 Ho 0.50000000000000 0.00000000000000 0.87500000000000 164.930 > 11 43 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 > 12 44 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 > 12 45 Ho 0.00000000000000 0.50000000000000 0.12500000000000 164.930 > 11 46 Ho 0.00000000000000 0.50000000000000 0.62500000000000 164.930 > 11 47 Ho 0.50000000000000 0.50000000000000 0.25000000000000 164.930 > 12 48 Ho 0.50000000000000 0.50000000000000 0.75000000000000 164.930 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4533304 0.0000000 0.0000000 0.0000000 3.4533304 0.0000000 0.0000000 0.0000000 3.9445831 -------------------------- Born effective charges -------------------------- 1 O -1.0512330 0.0000000 0.0000000 0.0000000 -2.5991636 -0.5021764 0.0000000 -0.4111446 -2.1005857 2 O -2.5991636 0.0000000 -0.5021764 0.0000000 -1.0512330 0.0000000 -0.4111446 0.0000000 -2.1005857 3 O -2.5991636 0.0000000 0.5021764 0.0000000 -1.0512330 0.0000000 0.4111446 0.0000000 -2.1005857 4 O -1.0512330 0.0000000 0.0000000 0.0000000 -2.5991636 0.5021764 0.0000000 0.4111446 -2.1005857 5 O -2.5991636 0.0000000 -0.5021764 0.0000000 -1.0512330 0.0000000 -0.4111446 0.0000000 -2.1005857 6 O -1.0512330 0.0000000 0.0000000 0.0000000 -2.5991636 -0.5021764 0.0000000 -0.4111446 -2.1005857 7 O -1.0512330 0.0000000 0.0000000 0.0000000 -2.5991636 0.5021764 0.0000000 0.4111446 -2.1005857 8 O -2.5991636 0.0000000 0.5021764 0.0000000 -1.0512330 0.0000000 0.4111446 0.0000000 -2.1005857 9 As 3.3118611 0.0000000 0.0000000 0.0000000 3.3118611 0.0000000 0.0000000 0.0000000 4.2158714 10 As 3.3118611 0.0000000 0.0000000 0.0000000 3.3118611 0.0000000 0.0000000 0.0000000 4.2158714 11 Ho 3.9889320 0.0000000 0.0000000 0.0000000 3.9889320 0.0000000 0.0000000 0.0000000 4.1864713 12 Ho 3.9889320 0.0000000 0.0000000 0.0000000 3.9889320 0.0000000 0.0000000 0.0000000 4.1864713 ---------------------------------------------------------------------------- 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: 144/144 Permutation basis: 3276/3276 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 217 Number of blocks in projector: 225 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 5 --- Eigsh_solver_block: 1 / 5 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 2 / 5 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 3 / 5 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 4 / 5 --- Block_size: 6 Use standard eigh solver. --- Eigsh_solver_block: 5 / 5 --- Block_size: 6 Use standard eigh solver. Tree of FC basis block matrices: - (217, 208), data: False |-- (6, 6), data: True |-- (6, 6), data: True |-- (51, 48), data: True |-- (64, 62), data: True |-- (90, 86), data: True ----- Solver_atoms: 1 -- 48 / 48 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.061 Solver_block: 160 / 160 - Time: 0.035 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.097 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 144/144 Permutation basis: 3276/3276 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 217 Number of blocks in projector: 225 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 5 --- Eigsh_solver_block: 1 / 5 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 2 / 5 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 3 / 5 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 4 / 5 --- Block_size: 6 Use standard eigh solver. --- Eigsh_solver_block: 5 / 5 --- Block_size: 6 Use standard eigh solver. Tree of FC basis block matrices: - (217, 208), data: False |-- (6, 6), data: True |-- (6, 6), data: True |-- (51, 48), data: True |-- (64, 62), data: True |-- (90, 86), 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 00:12:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:12:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.505744490000001 3.505744490000001 3.125989025000000 b 3.505744490000001 -3.505744490000001 3.125989025000000 c 3.505744490000001 3.505744490000001 -3.125989025000000 Atomic positions (fractional): 1 O 0.60983182779712 0.92738257580932 0.68244925198781 15.999 2 O 0.67738257580932 0.85983182779712 0.18244925198781 15.999 3 O 0.67738257580932 0.49493332382151 0.81755074801219 15.999 4 O 0.24493332382151 0.92738257580932 0.31755074801219 15.999 5 O 0.07261742419068 0.39016817220288 0.31755074801219 15.999 6 O 0.14016817220288 0.32261742419068 0.81755074801219 15.999 7 O 0.50506667617849 0.32261742419069 0.18244925198781 15.999 8 O 0.07261742419068 0.75506667617849 0.68244925198781 15.999 9 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 10 As 0.25000000000000 0.75000000000000 0.50000000000000 74.922 11 Ho 0.75000000000000 0.25000000000000 0.50000000000000 164.930 12 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.011488980000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.011488980000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.503956100000000 Atomic positions (fractional): 1 O 0.00000000000000 0.68244925198781 0.46369128790466 15.999 > 1 2 O 0.00000000000000 0.68244925198781 0.96369128790466 15.999 > 1 3 O 0.18244925198781 0.00000000000000 0.33869128790466 15.999 > 3 4 O 0.18244925198781 0.00000000000000 0.83869128790466 15.999 > 3 5 O 0.31755074801219 0.50000000000000 0.08869128790466 15.999 > 5 6 O 0.31755074801219 0.50000000000000 0.58869128790466 15.999 > 5 7 O 0.00000000000000 0.31755074801219 0.46369128790466 15.999 > 7 8 O 0.00000000000000 0.31755074801219 0.96369128790466 15.999 > 7 9 O 0.81755074801219 0.50000000000000 0.28630871209534 15.999 > 9 10 O 0.81755074801219 0.50000000000000 0.78630871209534 15.999 > 9 11 O 0.50000000000000 0.31755074801219 0.41130871209534 15.999 > 11 12 O 0.50000000000000 0.31755074801219 0.91130871209534 15.999 > 11 13 O 0.00000000000000 0.18244925198781 0.16130871209534 15.999 > 13 14 O 0.00000000000000 0.18244925198781 0.66130871209534 15.999 > 13 15 O 0.18244925198781 0.50000000000000 0.28630871209534 15.999 > 15 16 O 0.18244925198781 0.50000000000000 0.78630871209534 15.999 > 15 17 O 0.50000000000000 0.18244925198781 0.21369128790466 15.999 > 1 18 O 0.50000000000000 0.18244925198781 0.71369128790466 15.999 > 1 19 O 0.68244925198781 0.50000000000000 0.08869128790466 15.999 > 3 20 O 0.68244925198781 0.50000000000000 0.58869128790466 15.999 > 3 21 O 0.81755074801219 0.00000000000000 0.33869128790466 15.999 > 5 22 O 0.81755074801219 0.00000000000000 0.83869128790466 15.999 > 5 23 O 0.50000000000000 0.81755074801219 0.21369128790466 15.999 > 7 24 O 0.50000000000000 0.81755074801219 0.71369128790466 15.999 > 7 25 O 0.31755074801219 0.00000000000000 0.03630871209534 15.999 > 9 26 O 0.31755074801219 0.00000000000000 0.53630871209534 15.999 > 9 27 O 0.00000000000000 0.81755074801219 0.16130871209534 15.999 > 11 28 O 0.00000000000000 0.81755074801219 0.66130871209534 15.999 > 11 29 O 0.50000000000000 0.68244925198781 0.41130871209534 15.999 > 13 30 O 0.50000000000000 0.68244925198781 0.91130871209534 15.999 > 13 31 O 0.68244925198781 0.00000000000000 0.03630871209534 15.999 > 15 32 O 0.68244925198781 0.00000000000000 0.53630871209534 15.999 > 15 33 As 0.00000000000000 0.00000000000000 0.25000000000000 74.922 > 33 34 As 0.00000000000000 0.00000000000000 0.75000000000000 74.922 > 33 35 As 0.00000000000000 0.50000000000000 0.37500000000000 74.922 > 35 36 As 0.00000000000000 0.50000000000000 0.87500000000000 74.922 > 35 37 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 > 33 38 As 0.50000000000000 0.50000000000000 0.50000000000000 74.922 > 33 39 As 0.50000000000000 0.00000000000000 0.12500000000000 74.922 > 35 40 As 0.50000000000000 0.00000000000000 0.62500000000000 74.922 > 35 41 Ho 0.50000000000000 0.00000000000000 0.37500000000000 164.930 > 41 42 Ho 0.50000000000000 0.00000000000000 0.87500000000000 164.930 > 41 43 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 > 43 44 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 > 43 45 Ho 0.00000000000000 0.50000000000000 0.12500000000000 164.930 > 41 46 Ho 0.00000000000000 0.50000000000000 0.62500000000000 164.930 > 41 47 Ho 0.50000000000000 0.50000000000000 0.25000000000000 164.930 > 43 48 Ho 0.50000000000000 0.50000000000000 0.75000000000000 164.930 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4533304 0.0000000 0.0000000 0.0000000 3.4533304 0.0000000 0.0000000 0.0000000 3.9445831 -------------------------- Born effective charges -------------------------- 1 O -1.0512330 0.0000000 0.0000000 0.0000000 -2.5991636 -0.5021764 0.0000000 -0.4111446 -2.1005857 2 O -2.5991636 0.0000000 -0.5021764 0.0000000 -1.0512330 0.0000000 -0.4111446 0.0000000 -2.1005857 3 O -2.5991636 0.0000000 0.5021764 0.0000000 -1.0512330 0.0000000 0.4111446 0.0000000 -2.1005857 4 O -1.0512330 0.0000000 0.0000000 0.0000000 -2.5991636 0.5021764 0.0000000 0.4111446 -2.1005857 5 O -2.5991636 0.0000000 -0.5021764 0.0000000 -1.0512330 0.0000000 -0.4111446 0.0000000 -2.1005857 6 O -1.0512330 0.0000000 0.0000000 0.0000000 -2.5991636 -0.5021764 0.0000000 -0.4111446 -2.1005857 7 O -1.0512330 0.0000000 0.0000000 0.0000000 -2.5991636 0.5021764 0.0000000 0.4111446 -2.1005857 8 O -2.5991636 0.0000000 0.5021764 0.0000000 -1.0512330 0.0000000 0.4111446 0.0000000 -2.1005857 9 As 3.3118611 0.0000000 0.0000000 0.0000000 3.3118611 0.0000000 0.0000000 0.0000000 4.2158714 10 As 3.3118611 0.0000000 0.0000000 0.0000000 3.3118611 0.0000000 0.0000000 0.0000000 4.2158714 11 Ho 3.9889320 0.0000000 0.0000000 0.0000000 3.9889320 0.0000000 0.0000000 0.0000000 4.1864713 12 Ho 3.9889320 0.0000000 0.0000000 0.0000000 3.9889320 0.0000000 0.0000000 0.0000000 4.1864713 ---------------------------------------------------------------------------- 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[ 33, 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[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000106 (xzx) -0.00000106 (xzx) -0.00000106 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) 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 00:12:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:12:10]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.505744490000001 3.505744490000001 3.125989025000000 b 3.505744490000001 -3.505744490000001 3.125989025000000 c 3.505744490000001 3.505744490000001 -3.125989025000000 Atomic positions (fractional): 1 O 0.60983182779712 0.92738257580932 0.68244925198781 15.999 2 O 0.67738257580932 0.85983182779712 0.18244925198781 15.999 3 O 0.67738257580932 0.49493332382151 0.81755074801219 15.999 4 O 0.24493332382151 0.92738257580932 0.31755074801219 15.999 5 O 0.07261742419068 0.39016817220288 0.31755074801219 15.999 6 O 0.14016817220288 0.32261742419068 0.81755074801219 15.999 7 O 0.50506667617849 0.32261742419069 0.18244925198781 15.999 8 O 0.07261742419068 0.75506667617849 0.68244925198781 15.999 9 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 10 As 0.25000000000000 0.75000000000000 0.50000000000000 74.922 11 Ho 0.75000000000000 0.25000000000000 0.50000000000000 164.930 12 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.011488980000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.011488980000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.503956100000000 Atomic positions (fractional): 1 O 0.00000000000000 0.68244925198781 0.46369128790466 15.999 > 1 2 O 0.00000000000000 0.68244925198781 0.96369128790466 15.999 > 1 3 O 0.18244925198781 0.00000000000000 0.33869128790466 15.999 > 3 4 O 0.18244925198781 0.00000000000000 0.83869128790466 15.999 > 3 5 O 0.31755074801219 0.50000000000000 0.08869128790466 15.999 > 5 6 O 0.31755074801219 0.50000000000000 0.58869128790466 15.999 > 5 7 O 0.00000000000000 0.31755074801219 0.46369128790466 15.999 > 7 8 O 0.00000000000000 0.31755074801219 0.96369128790466 15.999 > 7 9 O 0.81755074801219 0.50000000000000 0.28630871209534 15.999 > 9 10 O 0.81755074801219 0.50000000000000 0.78630871209534 15.999 > 9 11 O 0.50000000000000 0.31755074801219 0.41130871209534 15.999 > 11 12 O 0.50000000000000 0.31755074801219 0.91130871209534 15.999 > 11 13 O 0.00000000000000 0.18244925198781 0.16130871209534 15.999 > 13 14 O 0.00000000000000 0.18244925198781 0.66130871209534 15.999 > 13 15 O 0.18244925198781 0.50000000000000 0.28630871209534 15.999 > 15 16 O 0.18244925198781 0.50000000000000 0.78630871209534 15.999 > 15 17 O 0.50000000000000 0.18244925198781 0.21369128790466 15.999 > 1 18 O 0.50000000000000 0.18244925198781 0.71369128790466 15.999 > 1 19 O 0.68244925198781 0.50000000000000 0.08869128790466 15.999 > 3 20 O 0.68244925198781 0.50000000000000 0.58869128790466 15.999 > 3 21 O 0.81755074801219 0.00000000000000 0.33869128790466 15.999 > 5 22 O 0.81755074801219 0.00000000000000 0.83869128790466 15.999 > 5 23 O 0.50000000000000 0.81755074801219 0.21369128790466 15.999 > 7 24 O 0.50000000000000 0.81755074801219 0.71369128790466 15.999 > 7 25 O 0.31755074801219 0.00000000000000 0.03630871209534 15.999 > 9 26 O 0.31755074801219 0.00000000000000 0.53630871209534 15.999 > 9 27 O 0.00000000000000 0.81755074801219 0.16130871209534 15.999 > 11 28 O 0.00000000000000 0.81755074801219 0.66130871209534 15.999 > 11 29 O 0.50000000000000 0.68244925198781 0.41130871209534 15.999 > 13 30 O 0.50000000000000 0.68244925198781 0.91130871209534 15.999 > 13 31 O 0.68244925198781 0.00000000000000 0.03630871209534 15.999 > 15 32 O 0.68244925198781 0.00000000000000 0.53630871209534 15.999 > 15 33 As 0.00000000000000 0.00000000000000 0.25000000000000 74.922 > 33 34 As 0.00000000000000 0.00000000000000 0.75000000000000 74.922 > 33 35 As 0.00000000000000 0.50000000000000 0.37500000000000 74.922 > 35 36 As 0.00000000000000 0.50000000000000 0.87500000000000 74.922 > 35 37 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 > 33 38 As 0.50000000000000 0.50000000000000 0.50000000000000 74.922 > 33 39 As 0.50000000000000 0.00000000000000 0.12500000000000 74.922 > 35 40 As 0.50000000000000 0.00000000000000 0.62500000000000 74.922 > 35 41 Ho 0.50000000000000 0.00000000000000 0.37500000000000 164.930 > 41 42 Ho 0.50000000000000 0.00000000000000 0.87500000000000 164.930 > 41 43 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 > 43 44 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 > 43 45 Ho 0.00000000000000 0.50000000000000 0.12500000000000 164.930 > 41 46 Ho 0.00000000000000 0.50000000000000 0.62500000000000 164.930 > 41 47 Ho 0.50000000000000 0.50000000000000 0.25000000000000 164.930 > 43 48 Ho 0.50000000000000 0.50000000000000 0.75000000000000 164.930 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.4533304 0.0000000 0.0000000 0.0000000 3.4533304 0.0000000 0.0000000 0.0000000 3.9445831 -------------------------- Born effective charges -------------------------- 1 O -1.0512330 0.0000000 0.0000000 0.0000000 -2.5991636 -0.5021764 0.0000000 -0.4111446 -2.1005857 2 O -2.5991636 0.0000000 -0.5021764 0.0000000 -1.0512330 0.0000000 -0.4111446 0.0000000 -2.1005857 3 O -2.5991636 0.0000000 0.5021764 0.0000000 -1.0512330 0.0000000 0.4111446 0.0000000 -2.1005857 4 O -1.0512330 0.0000000 0.0000000 0.0000000 -2.5991636 0.5021764 0.0000000 0.4111446 -2.1005857 5 O -2.5991636 0.0000000 -0.5021764 0.0000000 -1.0512330 0.0000000 -0.4111446 0.0000000 -2.1005857 6 O -1.0512330 0.0000000 0.0000000 0.0000000 -2.5991636 -0.5021764 0.0000000 -0.4111446 -2.1005857 7 O -1.0512330 0.0000000 0.0000000 0.0000000 -2.5991636 0.5021764 0.0000000 0.4111446 -2.1005857 8 O -2.5991636 0.0000000 0.5021764 0.0000000 -1.0512330 0.0000000 0.4111446 0.0000000 -2.1005857 9 As 3.3118611 0.0000000 0.0000000 0.0000000 3.3118611 0.0000000 0.0000000 0.0000000 4.2158714 10 As 3.3118611 0.0000000 0.0000000 0.0000000 3.3118611 0.0000000 0.0000000 0.0000000 4.2158714 11 Ho 3.9889320 0.0000000 0.0000000 0.0000000 3.9889320 0.0000000 0.0000000 0.0000000 4.1864713 12 Ho 3.9889320 0.0000000 0.0000000 0.0000000 3.9889320 0.0000000 0.0000000 0.0000000 4.1864713 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000106 (xzx) -0.00000106 (xzx) -0.00000106 (xxz) 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 ... Generalized regular grid: [ 1 7 112 ] Grid generation matrix: [ 0 7 7 ] [ 7 0 7 ] [ 8 8 0 ] 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: 0.78, Number of G-points: 297, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/90) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 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 2.616 ( 0.000 0.000 0.000) 0.000 3.295 ( -0.000 0.000 0.000) 0.000 3.295 ( 0.000 0.000 0.000) 0.000 3.887 ( 0.000 0.000 0.000) 0.000 4.647 ( 0.000 0.000 -0.000) 0.000 4.647 ( -0.000 -0.000 0.000) 0.000 5.363 ( 0.000 0.000 0.000) 0.000 5.363 ( -0.000 0.000 0.000) 0.000 5.795 ( 0.000 0.000 0.000) 0.000 6.392 ( 0.000 0.000 0.000) 0.000 6.909 ( 0.000 0.000 0.000) 0.000 7.229 ( 0.000 0.000 0.000) 0.000 7.252 ( -0.000 0.000 -0.000) 0.000 7.252 ( 0.000 0.000 0.000) 0.000 8.836 ( -0.000 0.000 -0.000) 0.000 8.836 ( -0.000 0.000 -0.000) 0.000 9.659 ( 0.000 0.000 0.000) 0.000 9.659 ( 0.000 0.000 0.000) 0.000 9.746 ( 0.000 0.000 0.000) 0.000 11.704 ( 0.000 0.000 0.000) 0.000 12.449 ( 0.000 -0.000 -0.000) 0.000 12.449 ( 0.000 -0.000 -0.000) 0.000 12.950 ( 0.000 0.000 0.000) 0.000 14.322 ( 0.000 0.000 0.000) 0.000 14.516 ( 0.000 0.000 0.000) 0.000 22.474 ( 0.000 -0.000 0.000) 0.000 22.474 ( 0.000 0.000 0.000) 0.000 23.423 ( 0.000 0.000 -0.000) 0.000 23.423 ( 0.000 0.000 -0.000) 0.000 24.328 ( 0.000 0.000 0.000) 0.000 25.077 ( 0.000 0.000 0.000) 0.000 25.269 ( 0.000 0.000 0.000) 0.000 25.680 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/90) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( 22.692 22.692 0.000) 32.092 1.156 ( 27.937 27.937 0.000) 39.508 1.311 ( 31.458 31.458 0.000) 44.489 2.869 ( 11.410 11.410 0.000) 16.136 3.469 ( 8.117 8.117 0.000) 11.479 3.475 ( 8.442 8.442 0.000) 11.938 3.812 ( -3.688 -3.688 -0.000) 5.216 4.682 ( 1.280 1.280 0.000) 1.810 4.695 ( 1.977 1.977 0.000) 2.796 5.286 ( -3.837 -3.837 -0.000) 5.426 5.775 ( -1.210 -1.210 -0.000) 1.711 6.225 ( -7.020 -7.020 -0.000) 9.927 6.626 ( 5.838 5.838 0.000) 8.256 6.905 ( -0.056 -0.056 -0.000) 0.079 7.194 ( -2.521 -2.521 -0.000) 3.565 7.195 ( -1.513 -1.513 -0.000) 2.140 7.248 ( 0.030 0.030 0.000) 0.043 8.724 ( -5.559 -5.559 -0.000) 7.862 8.757 ( -4.772 -4.772 -0.000) 6.748 9.615 ( -6.283 -6.283 -0.000) 8.885 9.725 ( 3.362 3.362 0.000) 4.754 11.419 ( 2.295 2.295 0.000) 3.245 11.916 ( 9.453 9.453 0.000) 13.369 12.045 ( -14.267 -14.267 -0.000) 20.176 12.403 ( -2.216 -2.216 -0.000) 3.134 13.267 ( 10.130 10.130 0.000) 14.326 14.240 ( -4.082 -4.082 -0.000) 5.773 14.476 ( -1.942 -1.942 -0.000) 2.746 22.462 ( -0.481 -0.481 -0.000) 0.680 23.227 ( -7.818 -7.818 -0.000) 11.056 23.534 ( 5.335 5.335 0.000) 7.545 24.507 ( 6.999 6.999 0.000) 9.898 25.091 ( 0.615 0.615 0.000) 0.870 25.270 ( 0.160 0.160 0.000) 0.226 25.551 ( -5.788 -5.788 -0.000) 8.185 25.756 ( -1.541 -1.541 -0.000) 2.179 ======================= Grid point 2 (3/90) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.821 ( 19.429 19.429 0.000) 27.476 2.245 ( 24.780 24.780 0.000) 35.044 2.533 ( 28.102 28.102 0.000) 39.742 3.436 ( 15.281 15.281 0.000) 21.611 3.594 ( -6.689 -6.689 -0.000) 9.460 3.868 ( 9.246 9.246 0.000) 13.076 3.927 ( 12.732 12.732 0.000) 18.006 4.688 ( -1.769 -1.769 -0.000) 2.502 4.776 ( 2.205 2.205 0.000) 3.118 5.044 ( -8.091 -8.091 -0.000) 11.442 5.671 ( -4.268 -4.268 -0.000) 6.036 5.834 ( -11.956 -11.956 -0.000) 16.909 6.915 ( 7.475 7.475 0.000) 10.571 6.927 ( 1.355 1.355 0.000) 1.916 7.096 ( -1.525 -1.525 -0.000) 2.156 7.123 ( -1.799 -1.799 -0.000) 2.544 7.284 ( 2.290 2.290 0.000) 3.239 8.392 ( -10.410 -10.410 -0.000) 14.722 8.537 ( -4.885 -4.885 -0.000) 6.908 9.259 ( -10.734 -10.734 -0.000) 15.181 9.942 ( 7.340 7.340 0.000) 10.380 11.432 ( -15.243 -15.243 -0.000) 21.557 11.577 ( 5.196 5.196 0.000) 7.348 12.271 ( -4.186 -4.186 -0.000) 5.920 12.404 ( 13.848 13.848 0.000) 19.583 13.649 ( 8.380 8.380 0.000) 11.851 13.985 ( -8.476 -8.476 -0.000) 11.987 14.361 ( -3.633 -3.633 -0.000) 5.137 22.449 ( 0.090 0.090 0.000) 0.127 22.897 ( -7.688 -7.688 -0.000) 10.872 23.844 ( 9.631 9.631 0.000) 13.621 24.793 ( 6.401 6.401 0.000) 9.053 25.115 ( 0.353 0.353 0.000) 0.499 25.232 ( -9.664 -9.664 -0.000) 13.667 25.293 ( 1.117 1.117 0.000) 1.579 25.653 ( -3.335 -3.335 -0.000) 4.717 ======================= Grid point 3 (4/90) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.523 ( 14.822 14.822 0.000) 20.961 2.930 ( 0.424 0.424 0.000) 0.600 3.469 ( 8.272 8.272 0.000) 11.699 3.560 ( 21.692 21.692 0.000) 30.677 3.931 ( -6.235 -6.235 -0.000) 8.817 4.071 ( 13.800 13.800 0.000) 19.516 4.208 ( -7.018 -7.018 -0.000) 9.925 4.627 ( -12.275 -12.275 -0.000) 17.359 4.713 ( 10.087 10.087 0.000) 14.265 5.003 ( 9.522 9.522 0.000) 13.466 5.280 ( -14.732 -14.732 -0.000) 20.834 5.406 ( -8.743 -8.743 -0.000) 12.364 6.999 ( 1.730 1.730 0.000) 2.446 7.059 ( -1.380 -1.380 -0.000) 1.951 7.105 ( 1.659 1.659 0.000) 2.346 7.131 ( 1.980 1.980 0.000) 2.800 7.490 ( 8.206 8.206 0.000) 11.605 7.920 ( -11.987 -11.987 -0.000) 16.952 8.478 ( 3.334 3.334 0.000) 4.715 8.797 ( -10.919 -10.919 -0.000) 15.442 10.320 ( 11.075 11.075 0.000) 15.662 10.833 ( -13.902 -13.902 -0.000) 19.660 11.817 ( 6.301 6.301 0.000) 8.911 12.067 ( -5.731 -5.731 -0.000) 8.104 12.995 ( 14.607 14.607 0.000) 20.657 13.555 ( -12.447 -12.447 -0.000) 17.602 13.950 ( 6.491 6.491 0.000) 9.180 14.184 ( -5.038 -5.038 -0.000) 7.124 22.489 ( 2.101 2.101 0.000) 2.972 22.633 ( -5.047 -5.047 -0.000) 7.137 24.292 ( 11.960 11.960 0.000) 16.913 24.786 ( -11.901 -11.901 -0.000) 16.831 25.002 ( 3.775 3.775 0.000) 5.338 25.102 ( -1.201 -1.201 -0.000) 1.699 25.370 ( 2.675 2.675 0.000) 3.783 25.504 ( -3.722 -3.722 -0.000) 5.264 ======================= Grid point 7 (5/90) ======================= q-point: ( 0.13 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( -0.000 8.077 25.622) 26.865 1.109 ( -0.000 31.817 22.493) 38.965 1.737 ( -0.000 30.465 52.771) 60.933 2.810 ( -0.000 10.960 6.063) 12.526 3.340 ( -0.000 5.680 -1.233) 5.812 3.406 ( -0.000 11.648 -1.146) 11.705 3.977 ( -0.000 -3.805 10.609) 11.271 4.471 ( 0.000 1.650 -15.843) 15.929 4.533 ( 0.000 4.882 -11.760) 12.733 5.489 ( -0.000 -0.497 9.745) 9.758 5.671 ( -0.000 8.930 -13.131) 15.880 5.812 ( -0.000 -1.059 2.553) 2.764 6.473 ( -0.000 5.102 2.614) 5.733 7.093 ( 0.000 -1.724 -10.720) 10.858 7.195 ( 0.000 -6.482 2.248) 6.861 7.284 ( -0.000 1.108 2.535) 2.767 8.001 ( 0.000 -32.641 31.395) 45.288 8.792 ( 0.000 -8.162 1.402) 8.281 8.824 ( 0.000 -2.537 1.195) 2.804 9.629 ( 0.000 -6.485 -4.287) 7.774 9.756 ( -0.000 1.319 7.353) 7.470 10.513 ( -0.000 36.880 -33.163) 49.598 11.772 ( -0.000 7.181 -1.131) 7.269 12.313 ( 0.000 -9.837 -2.963) 10.273 12.405 ( 0.000 0.978 -5.179) 5.271 13.868 ( 0.000 -3.105 -23.512) 23.716 14.262 ( 0.000 -41.335 48.928) 64.051 14.894 ( -0.000 -2.673 22.139) 22.299 22.487 ( -0.000 -0.389 1.573) 1.620 23.237 ( -0.000 22.555 -25.835) 34.295 23.419 ( -0.000 0.682 -1.103) 1.297 23.431 ( -0.000 17.455 -17.418) 24.659 24.933 ( 0.000 0.109 -10.325) 10.325 25.353 ( -0.000 -1.197 5.375) 5.507 25.608 ( 0.000 0.333 -6.520) 6.528 26.479 ( 0.000 -22.405 27.176) 35.221 ======================= Grid point 8 (6/90) ======================= q-point: ( 0.13 -0.01 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( 35.082 11.445 9.700) 38.156 1.826 ( 16.248 21.992 22.921) 35.679 2.593 ( 4.863 41.203 27.075) 49.542 3.194 ( 9.616 15.152 2.035) 18.061 3.620 ( 10.204 10.035 -0.579) 14.323 3.757 ( 3.241 12.581 0.017) 12.992 3.818 ( -4.749 -1.426 6.585) 8.243 4.578 ( 3.831 3.234 -13.984) 14.856 4.595 ( 1.120 -0.775 -5.483) 5.650 5.317 ( -10.716 -4.069 5.335) 12.643 5.746 ( -0.415 -5.370 -5.582) 7.757 5.771 ( -0.520 -3.479 -5.413) 6.455 6.676 ( 4.930 8.557 -0.474) 9.887 7.041 ( 1.759 -3.122 -3.034) 4.695 7.102 ( 0.482 -2.284 -0.418) 2.371 7.249 ( -5.683 2.289 5.437) 8.191 7.540 ( -2.533 -8.978 22.931) 24.756 8.539 ( -3.120 -12.440 1.608) 12.925 8.681 ( -6.219 -4.988 1.084) 8.046 9.388 ( -5.597 -11.140 -4.069) 13.114 9.857 ( 6.012 2.631 6.537) 9.263 11.044 ( 1.297 10.939 -24.720) 27.063 11.956 ( -2.655 -14.275 9.353) 17.271 12.079 ( 7.933 10.104 -7.155) 14.704 12.357 ( -6.679 1.440 -4.222) 8.032 13.727 ( -0.690 -7.076 -11.985) 13.936 13.866 ( -1.929 1.109 18.350) 18.485 14.775 ( -3.698 -5.085 21.317) 22.225 22.466 ( -0.657 -0.444 1.226) 1.460 23.063 ( -8.642 -7.539 -0.180) 11.470 23.603 ( 11.838 2.478 -1.467) 12.183 24.100 ( 8.095 17.491 -35.407) 40.313 24.946 ( 2.037 -0.803 -8.376) 8.657 25.326 ( 2.366 -3.484 5.225) 6.711 25.576 ( -1.422 -2.631 -3.068) 4.285 26.033 ( -12.378 -6.015 24.554) 28.148 ======================= Grid point 9 (7/90) ======================= q-point: ( 0.13 -0.01 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.286 ( 21.801 15.956 6.033) 27.682 2.643 ( 30.501 9.935 15.465) 35.611 3.393 ( 0.340 10.513 14.338) 17.783 3.582 ( -2.816 14.359 4.057) 15.185 3.762 ( 14.144 14.920 1.435) 20.609 3.981 ( 3.162 -0.435 0.646) 3.257 4.157 ( 6.609 8.383 -1.890) 10.840 4.570 ( 3.193 -1.552 0.997) 3.687 4.726 ( 3.061 3.927 -11.868) 12.870 4.924 ( -13.594 -7.740 -2.643) 15.865 5.495 ( -7.252 -9.887 -1.595) 12.365 5.612 ( -6.683 -4.101 3.603) 8.629 6.936 ( 4.160 5.900 -1.596) 7.393 7.039 ( 0.974 -1.078 -3.654) 3.933 7.119 ( 1.609 0.628 3.789) 4.164 7.218 ( -2.638 4.050 8.237) 9.550 7.472 ( 2.119 2.829 9.311) 9.960 8.170 ( -9.430 -11.250 1.710) 14.779 8.467 ( -2.122 -3.515 0.426) 4.128 8.983 ( -8.832 -12.847 -2.079) 15.728 10.111 ( 11.508 4.669 3.846) 13.001 10.969 ( -6.380 -11.728 -7.061) 15.103 11.776 ( 1.084 2.130 0.978) 2.583 12.201 ( -9.508 0.947 -2.715) 9.933 12.576 ( 12.526 13.330 -10.009) 20.851 13.496 ( -6.111 -9.410 -18.341) 21.501 14.011 ( 4.843 6.958 15.946) 18.059 14.551 ( -6.079 -6.656 19.055) 21.079 22.464 ( 0.730 0.754 0.593) 1.206 22.753 ( -6.854 -6.318 0.034) 9.322 23.942 ( 15.910 1.497 -3.923) 16.455 24.434 ( 3.350 4.460 -22.540) 23.219 24.975 ( 3.223 -1.940 -5.490) 6.655 25.303 ( 2.406 -3.985 4.553) 6.511 25.455 ( -3.877 -2.406 0.023) 4.563 25.740 ( -14.161 4.170 15.229) 21.210 ======================= Grid point 10 (8/90) ======================= q-point: ( 0.13 -0.01 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.886 ( 0.527 -0.527 8.616) 8.648 2.932 ( -0.748 0.748 9.379) 9.438 3.532 ( 13.864 -13.864 3.919) 19.994 3.626 ( 8.906 -8.906 4.815) 13.484 4.108 ( -3.114 3.113 2.583) 5.105 4.151 ( -5.469 5.469 10.081) 12.705 4.334 ( -1.078 1.078 -3.209) 3.553 4.377 ( -2.562 2.562 -0.123) 3.626 4.802 ( -0.924 0.924 -14.538) 14.597 4.820 ( -2.093 2.093 -10.595) 11.001 5.271 ( 1.740 -1.740 5.358) 5.896 5.417 ( -5.101 5.101 9.384) 11.836 7.032 ( 1.048 -1.048 0.043) 1.483 7.041 ( 0.622 -0.622 0.201) 0.902 7.143 ( 0.946 -0.946 1.665) 2.136 7.261 ( -4.788 4.788 7.487) 10.094 7.688 ( 0.561 -0.561 0.423) 0.899 7.780 ( -3.897 3.897 4.685) 7.233 8.536 ( 3.677 -3.677 -2.077) 5.599 8.614 ( -0.112 0.112 1.513) 1.521 10.453 ( 6.458 -6.458 -1.738) 9.296 10.578 ( 1.998 -1.998 3.660) 4.624 11.887 ( -0.818 0.818 -6.712) 6.811 12.059 ( -7.390 7.390 1.003) 10.499 13.036 ( 3.548 -3.548 -15.708) 16.490 13.149 ( -1.933 1.933 -12.756) 13.045 14.275 ( -0.095 0.095 14.826) 14.826 14.279 ( -0.323 0.323 17.318) 17.324 22.544 ( 0.093 -0.093 -0.148) 0.198 22.549 ( -0.135 0.134 0.396) 0.440 24.181 ( 10.035 -10.035 -12.827) 19.130 24.468 ( 1.565 -1.565 -5.924) 6.324 24.989 ( 2.735 -2.735 -3.852) 5.459 25.269 ( -3.972 3.972 0.808) 5.675 25.394 ( 2.572 -2.572 -0.587) 3.685 25.637 ( -10.444 10.444 12.240) 19.182 ======================= Grid point 15 (9/90) ======================= q-point: ( 0.27 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( -0.000 7.543 23.351) 24.539 2.171 ( -0.000 27.188 22.652) 35.388 3.108 ( -0.000 7.022 -1.673) 7.218 3.262 ( -0.000 24.934 38.233) 45.645 3.523 ( -0.000 13.247 2.569) 13.494 3.701 ( -0.000 16.502 1.253) 16.549 4.022 ( 0.000 -3.592 3.886) 5.292 4.206 ( 0.000 2.423 -12.444) 12.677 4.592 ( -0.000 5.525 7.224) 9.094 5.432 ( 0.000 -12.226 -7.843) 14.526 5.636 ( -0.000 -0.021 4.557) 4.557 5.844 ( -0.000 -2.332 3.987) 4.618 6.667 ( -0.000 7.073 2.889) 7.641 6.807 ( 0.000 0.793 -15.092) 15.113 7.136 ( 0.000 -3.905 3.309) 5.119 7.428 ( -0.000 4.986 6.513) 8.202 7.870 ( 0.000 -14.270 2.875) 14.557 8.606 ( 0.000 -12.280 1.731) 12.401 8.766 ( 0.000 -5.589 0.533) 5.614 9.331 ( 0.000 -10.090 -6.867) 12.205 9.986 ( -0.000 1.486 11.639) 11.734 10.660 ( -0.000 19.484 -9.891) 21.850 11.841 ( 0.000 -1.079 -8.870) 8.935 12.044 ( 0.000 -3.588 1.071) 3.744 12.292 ( 0.000 1.515 -8.313) 8.450 13.365 ( 0.000 -4.672 -18.039) 18.634 14.436 ( -0.000 -12.561 22.628) 25.880 15.202 ( -0.000 -4.520 15.814) 16.447 22.514 ( -0.000 -0.673 2.085) 2.191 23.180 ( 0.000 -1.519 -1.049) 1.847 23.410 ( -0.000 1.132 -1.514) 1.890 23.424 ( -0.000 17.868 -19.507) 26.453 24.736 ( 0.000 0.709 -9.494) 9.521 25.363 ( 0.000 -3.456 0.287) 3.468 25.494 ( 0.000 0.300 -4.289) 4.300 26.578 ( 0.000 -9.998 15.317) 18.292 ======================= Grid point 16 (10/90) ======================= q-point: ( 0.27 -0.02 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( 29.400 8.536 15.622) 34.370 2.705 ( 7.169 17.939 21.711) 29.061 3.343 ( 9.740 5.909 -7.879) 13.852 3.721 ( -2.855 -0.165 2.321) 3.683 3.851 ( 2.393 13.550 3.274) 14.144 3.939 ( 3.226 21.451 15.390) 26.597 4.096 ( 1.422 7.186 9.494) 11.992 4.349 ( 4.754 5.367 -13.032) 14.875 4.649 ( 2.375 -1.329 12.223) 12.523 5.045 ( -8.000 -14.504 -9.246) 18.970 5.597 ( -3.383 -2.872 1.888) 4.822 5.786 ( -2.344 -0.746 4.337) 4.986 6.828 ( 1.972 4.931 -3.742) 6.497 6.854 ( 2.421 2.548 -8.445) 9.148 7.143 ( 2.565 0.069 2.524) 3.600 7.479 ( -5.466 5.014 7.851) 10.801 7.650 ( 0.795 -4.545 6.812) 8.227 8.338 ( -2.647 -9.921 3.051) 10.712 8.556 ( -5.160 -8.765 -0.936) 10.214 9.067 ( -4.611 -10.497 -3.122) 11.882 10.069 ( 5.054 1.698 9.409) 10.815 10.907 ( -2.416 2.700 -5.826) 6.861 11.676 ( 2.552 -8.008 -7.786) 11.457 12.229 ( 5.651 9.689 -2.525) 11.497 12.274 ( -4.726 2.237 -7.751) 9.350 13.225 ( -2.389 -6.513 -15.995) 17.435 14.327 ( 0.602 1.631 18.525) 18.606 15.039 ( -5.110 -5.924 16.601) 18.352 22.489 ( -0.716 -0.309 1.730) 1.898 22.928 ( -8.523 -7.341 2.048) 11.434 23.560 ( 9.923 1.127 -6.227) 11.769 23.886 ( 9.268 11.324 -17.945) 23.155 24.769 ( 2.514 -0.030 -7.984) 8.370 25.309 ( 1.817 -3.694 1.227) 4.295 25.456 ( -1.278 -2.563 -2.517) 3.812 26.347 ( -11.091 -0.367 13.968) 17.840 ======================= Grid point 17 (11/90) ======================= q-point: ( 0.27 -0.02 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.681 ( 28.792 9.323 8.704) 31.491 3.171 ( 9.993 2.959 16.921) 19.873 3.365 ( -1.589 -7.570 0.479) 7.750 3.713 ( 4.760 -12.228 -2.330) 13.327 3.922 ( 4.752 -3.691 -2.222) 6.414 4.226 ( 3.227 6.527 -2.747) 7.782 4.440 ( 2.761 12.221 11.955) 17.317 4.529 ( -1.097 2.263 -9.717) 10.037 4.610 ( -6.188 -5.092 6.494) 10.315 4.770 ( -1.749 8.306 2.811) 8.942 5.398 ( -5.348 -4.883 3.208) 7.921 5.720 ( -6.318 3.583 6.392) 9.675 6.922 ( 3.820 -0.152 -7.011) 7.986 6.970 ( 2.358 0.319 -3.191) 3.981 7.147 ( 1.068 -2.546 -0.143) 2.765 7.564 ( -3.251 12.736 9.432) 16.179 7.637 ( 0.670 -0.657 2.499) 2.669 8.063 ( -11.515 -4.075 2.353) 12.440 8.391 ( 5.204 -3.036 0.914) 6.094 8.755 ( -6.438 -6.944 2.209) 9.724 10.256 ( 9.496 0.806 4.380) 10.488 10.705 ( -2.766 -10.803 3.451) 11.673 11.705 ( 0.809 3.035 -10.200) 10.672 12.195 ( -6.960 3.783 -4.567) 9.144 12.569 ( 9.509 4.932 -10.130) 14.743 13.015 ( -5.555 -4.927 -12.382) 14.438 14.475 ( 4.306 6.137 14.559) 16.376 14.781 ( -7.826 -5.094 17.298) 19.657 22.504 ( 1.449 1.645 0.831) 2.344 22.651 ( -5.529 -4.731 1.594) 7.449 23.743 ( 9.176 -3.877 -9.885) 14.034 24.193 ( 7.605 0.828 -11.600) 13.895 24.826 ( 6.031 -3.674 -3.420) 7.847 25.288 ( 1.051 -1.100 0.072) 1.523 25.362 ( -1.945 -2.245 -1.596) 3.372 26.163 ( -14.868 9.486 10.834) 20.698 ======================= Grid point 21 (12/90) ======================= q-point: ( 0.27 -0.02 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.529 ( -14.697 14.697 22.587) 30.694 1.668 ( -20.235 20.235 19.933) 34.875 2.948 ( -7.002 7.002 37.554) 38.838 3.082 ( -9.489 9.489 20.029) 24.108 3.391 ( -7.670 7.670 -5.062) 11.970 3.488 ( -11.268 11.268 4.647) 16.599 4.022 ( 5.565 -5.565 -1.072) 7.942 4.246 ( -2.623 2.623 -11.799) 12.368 4.496 ( -5.165 5.165 8.641) 11.314 5.510 ( 6.250 -6.250 2.325) 9.140 5.669 ( -0.348 0.348 -1.185) 1.283 5.869 ( 1.366 -1.366 4.209) 4.631 6.586 ( -3.660 3.660 3.888) 6.474 6.803 ( -0.960 0.960 -16.795) 16.850 7.271 ( 1.533 -1.533 4.050) 4.594 7.297 ( 1.339 -1.339 4.211) 4.617 8.059 ( 10.263 -10.263 -1.831) 14.629 8.766 ( 5.491 -5.491 1.136) 7.848 8.797 ( 4.430 -4.430 0.771) 6.313 9.442 ( 5.827 -5.827 -7.950) 11.451 9.992 ( -2.187 2.187 11.411) 11.822 10.375 ( -13.897 13.897 -5.890) 20.517 11.800 ( -5.643 5.643 -3.241) 8.613 12.195 ( 3.520 -3.520 -6.001) 7.797 12.219 ( 1.727 -1.727 -7.660) 8.040 13.412 ( 2.197 -2.197 -18.803) 19.058 14.644 ( 14.922 -14.922 20.577) 29.474 15.234 ( 3.283 -3.283 15.144) 15.840 22.510 ( 0.822 -0.822 1.781) 2.126 23.062 ( -17.339 17.339 -14.173) 28.323 23.232 ( 5.512 -5.512 -3.057) 8.373 23.508 ( -5.654 5.654 -0.712) 8.027 24.732 ( -1.178 1.178 -9.948) 10.087 25.431 ( 0.177 -0.177 1.841) 1.858 25.459 ( -0.575 0.575 -7.720) 7.762 26.695 ( 11.650 -11.650 14.459) 21.920 ======================= Grid point 22 (13/90) ======================= q-point: ( 0.40 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.908 ( -0.000 5.793 18.398) 19.289 2.994 ( 0.000 0.032 -13.024) 13.024 3.065 ( -0.000 18.636 17.940) 25.868 3.759 ( 0.000 -7.070 -1.189) 7.169 3.870 ( -0.000 9.648 3.987) 10.439 3.970 ( -0.000 17.056 -1.545) 17.126 4.104 ( -0.000 3.553 -5.365) 6.435 4.592 ( -0.000 9.627 27.491) 29.127 4.856 ( 0.000 -4.744 2.565) 5.393 4.973 ( 0.000 -8.239 1.388) 8.355 5.671 ( 0.000 -0.795 0.559) 0.972 5.880 ( -0.000 -0.808 2.819) 2.933 6.583 ( 0.000 2.691 -9.347) 9.727 6.823 ( -0.000 3.815 0.836) 3.905 7.103 ( 0.000 -2.849 -4.103) 4.995 7.615 ( 0.000 -5.127 -3.822) 6.395 7.742 ( -0.000 9.329 8.287) 12.478 8.420 ( 0.000 -8.125 2.446) 8.485 8.565 ( 0.000 -10.498 -4.103) 11.271 9.057 ( 0.000 -5.241 -2.432) 5.778 10.231 ( -0.000 0.738 9.284) 9.313 10.866 ( -0.000 9.408 -1.164) 9.480 11.468 ( 0.000 -9.739 -7.496) 12.289 12.156 ( 0.000 1.059 -7.183) 7.261 12.164 ( -0.000 5.934 0.658) 5.970 12.985 ( 0.000 -4.269 -9.889) 10.771 14.623 ( -0.000 -2.287 10.373) 10.622 15.356 ( -0.000 -3.534 8.508) 9.213 22.538 ( -0.000 -0.566 1.494) 1.598 23.137 ( 0.000 -8.100 6.556) 10.421 23.379 ( -0.000 13.002 -16.271) 20.828 23.404 ( -0.000 0.966 -1.254) 1.583 24.598 ( 0.000 0.496 -5.370) 5.393 25.293 ( 0.000 -1.500 -0.776) 1.689 25.429 ( 0.000 -1.347 -1.503) 2.018 26.673 ( -0.000 -2.683 6.976) 7.475 ======================= Grid point 23 (14/90) ======================= q-point: ( 0.40 -0.03 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.318 ( 25.687 5.633 13.699) 29.651 3.065 ( 7.321 0.059 -13.191) 15.086 3.424 ( 5.611 7.351 11.180) 14.509 3.546 ( -1.977 -11.531 -0.951) 11.737 3.938 ( -0.636 -18.417 0.318) 18.431 4.078 ( 1.642 6.483 -4.800) 8.232 4.215 ( 3.446 3.070 -8.763) 9.904 4.689 ( -0.898 -2.790 5.181) 5.953 4.820 ( -0.429 13.682 5.504) 14.753 5.020 ( 0.991 3.794 17.320) 17.759 5.570 ( -5.534 -2.881 1.832) 6.503 5.889 ( -2.198 3.511 2.047) 4.621 6.662 ( 3.656 0.761 -8.381) 9.176 6.863 ( -0.935 0.046 -4.627) 4.720 7.067 ( 3.244 -3.132 -3.319) 5.599 7.567 ( 1.025 -0.736 -0.962) 1.587 7.856 ( -3.370 4.851 4.335) 7.327 8.297 ( -7.940 -5.528 1.203) 9.749 8.384 ( 2.427 2.620 5.580) 6.625 8.921 ( -4.276 -3.672 2.584) 6.200 10.266 ( 2.248 0.549 7.071) 7.440 10.807 ( -1.249 -10.436 2.532) 10.811 11.485 ( 2.301 5.940 -7.201) 9.615 12.151 ( -2.200 1.119 -7.425) 7.825 12.294 ( 4.358 1.330 -3.982) 6.051 12.896 ( -2.010 -1.880 -6.477) 7.037 14.657 ( 1.279 3.839 8.469) 9.386 15.224 ( -5.931 -2.587 11.386) 13.096 22.519 ( -0.473 0.067 1.344) 1.426 22.851 ( -7.204 -7.226 5.359) 11.525 23.429 ( 3.300 0.683 -8.155) 8.824 23.767 ( 12.955 2.504 -8.675) 15.791 24.634 ( 4.124 -1.387 -4.110) 5.985 25.274 ( 0.393 -0.796 0.184) 0.906 25.381 ( -1.219 -1.730 -0.091) 2.118 26.592 ( -9.798 5.311 5.569) 12.459 ======================= Grid point 24 (15/90) ======================= q-point: (-0.60 -0.03 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.012 ( 10.684 -10.684 9.154) 17.666 3.043 ( 11.271 -11.271 11.403) 19.598 3.219 ( 8.153 -8.153 -14.181) 18.277 3.493 ( 10.784 -10.784 -15.714) 21.897 3.715 ( 0.497 -0.497 14.459) 14.476 4.175 ( -3.767 3.767 -11.772) 12.921 4.327 ( 1.853 -1.853 -7.962) 8.382 4.596 ( 1.043 -1.043 7.551) 7.694 5.040 ( -9.395 9.395 2.402) 13.502 5.075 ( 0.740 -0.740 17.559) 17.590 5.427 ( -1.612 1.612 4.098) 4.690 5.908 ( -4.483 4.483 2.325) 6.752 6.725 ( 3.139 -3.139 -9.648) 10.620 6.822 ( 1.152 -1.152 -6.530) 6.731 7.091 ( 2.024 -2.024 0.223) 2.871 7.561 ( 1.372 -1.372 -3.800) 4.267 7.908 ( 3.064 -3.064 -5.559) 7.048 8.091 ( -10.995 10.995 12.714) 20.085 8.506 ( -2.818 2.818 6.459) 7.589 8.795 ( -1.708 1.708 5.827) 6.308 10.318 ( 2.121 -2.121 4.064) 5.051 10.640 ( 5.757 -5.757 5.392) 9.765 11.594 ( -3.043 3.043 -5.980) 7.368 12.134 ( -2.236 2.236 -7.417) 8.063 12.359 ( 4.917 -4.917 -7.991) 10.592 12.851 ( -2.217 2.217 -3.456) 4.667 14.747 ( -0.814 0.814 6.333) 6.437 15.099 ( -4.146 4.146 13.768) 14.964 22.532 ( -0.171 0.171 -0.291) 0.379 22.674 ( -0.160 0.160 5.998) 6.002 23.476 ( 3.555 -3.555 -8.606) 9.967 23.936 ( 6.383 -6.383 -7.895) 11.993 24.674 ( 5.741 -5.741 -1.981) 8.357 25.272 ( 0.443 -0.443 -0.334) 0.710 25.341 ( -1.013 1.013 0.795) 1.639 26.536 ( -11.558 11.558 4.561) 16.970 ======================= Grid point 27 (16/90) ======================= q-point: ( 0.40 -0.03 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.091 ( -4.773 24.750 19.778) 32.039 2.628 ( -27.050 4.190 17.968) 32.743 3.103 ( -1.475 9.775 -7.438) 12.371 3.521 ( -18.425 0.046 -6.444) 19.520 3.721 ( -10.577 5.967 8.844) 15.023 3.886 ( 5.296 -1.437 2.090) 5.872 4.086 ( -3.571 3.082 -0.009) 4.717 4.407 ( -10.765 5.268 34.197) 36.236 4.811 ( -6.056 3.123 6.758) 9.597 5.254 ( 15.834 -5.557 -4.249) 17.310 5.625 ( 0.434 -3.995 -1.706) 4.366 5.910 ( 2.935 -1.589 3.881) 5.119 6.558 ( -3.235 3.055 -10.116) 11.051 6.737 ( -4.001 0.655 2.441) 4.732 7.222 ( 4.703 4.639 -0.847) 6.660 7.474 ( -6.030 -6.587 3.451) 9.574 7.773 ( 3.950 0.862 -6.095) 7.314 8.587 ( 10.794 -4.824 -0.750) 11.847 8.696 ( 6.930 -4.564 -1.331) 8.404 9.134 ( 6.486 -4.318 -7.512) 10.823 10.237 ( -0.873 2.015 8.794) 9.064 10.613 ( -12.518 2.543 0.189) 12.775 11.702 ( 5.992 2.687 -8.498) 10.740 12.069 ( -2.077 -0.732 -2.163) 3.087 12.121 ( -2.806 0.827 -2.161) 3.637 13.050 ( 3.549 -1.810 -11.241) 11.926 14.718 ( 7.763 -3.032 10.676) 13.544 15.370 ( 3.840 -4.885 6.175) 8.760 22.527 ( 0.433 -1.543 1.116) 1.953 23.062 ( -2.597 -5.889 -9.070) 11.121 23.181 ( -5.769 4.930 -0.337) 7.596 23.601 ( -3.581 11.245 0.347) 11.806 24.611 ( -2.199 3.279 -5.368) 6.664 25.331 ( 0.677 1.095 -3.887) 4.095 25.433 ( 0.084 -0.747 -1.705) 1.864 26.695 ( 9.750 -9.801 8.088) 16.017 ======================= Grid point 29 (17/90) ======================= q-point: (-0.46 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.170 ( 0.000 -0.525 -4.055) 4.089 2.809 ( -0.000 0.462 1.383) 1.458 3.342 ( 0.000 -11.849 -9.674) 15.296 3.694 ( -0.000 4.204 6.484) 7.727 3.946 ( 0.000 -17.837 0.397) 17.841 3.972 ( 0.000 -1.318 -5.747) 5.896 4.060 ( 0.000 0.110 -0.979) 0.985 4.762 ( -0.000 8.937 4.076) 9.822 4.944 ( -0.000 0.442 0.957) 1.054 5.091 ( 0.000 0.463 -7.740) 7.754 5.664 ( 0.000 -0.916 1.041) 1.387 5.918 ( -0.000 2.292 -0.866) 2.450 6.517 ( 0.000 -1.998 -2.072) 2.878 6.847 ( 0.000 -0.758 -1.538) 1.714 6.983 ( -0.000 1.445 4.228) 4.468 7.558 ( -0.000 0.132 1.173) 1.181 7.875 ( 0.000 -6.626 -4.603) 8.068 8.434 ( -0.000 5.477 1.448) 5.665 8.462 ( -0.000 6.644 5.584) 8.679 9.013 ( -0.000 0.410 2.139) 2.178 10.337 ( 0.000 -0.016 -0.334) 0.334 10.854 ( 0.000 -10.590 0.804) 10.621 11.382 ( -0.000 8.997 0.493) 9.010 12.081 ( 0.000 -0.313 -0.445) 0.544 12.192 ( 0.000 -2.778 -2.122) 3.496 12.865 ( -0.000 1.567 1.821) 2.402 14.731 ( -0.000 2.984 -0.435) 3.016 15.424 ( -0.000 0.427 1.748) 1.800 22.550 ( -0.000 -0.046 0.351) 0.354 23.107 ( 0.000 -11.996 10.567) 15.986 23.316 ( -0.000 7.784 -10.759) 13.280 23.397 ( 0.000 0.201 -0.646) 0.676 24.543 ( 0.000 -0.648 0.023) 0.648 25.278 ( -0.000 -0.109 0.557) 0.567 25.403 ( -0.000 -0.183 1.025) 1.041 26.748 ( -0.000 3.662 -0.524) 3.700 ======================= Grid point 30 (18/90) ======================= q-point: (-0.46 -0.04 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.437 ( 25.098 -1.530 -11.969) 27.848 2.899 ( 5.555 -3.951 -1.426) 6.964 3.022 ( 6.479 -19.932 -10.543) 23.461 3.352 ( -2.518 -21.261 9.620) 23.472 3.897 ( -0.993 5.348 -0.797) 5.497 3.936 ( 2.743 -4.037 -9.722) 10.878 4.129 ( 2.462 1.560 -5.013) 5.799 4.751 ( 3.338 -7.223 10.313) 13.026 5.006 ( 3.640 -3.604 -18.720) 19.409 5.211 ( -4.281 13.660 0.565) 14.327 5.579 ( -4.955 -0.656 2.753) 5.706 5.971 ( -1.651 3.683 -1.914) 4.467 6.498 ( 3.203 -3.297 -4.068) 6.138 6.780 ( -2.347 -0.884 -1.589) 2.969 7.102 ( 4.474 2.857 8.382) 9.921 7.505 ( -3.494 -2.839 -1.242) 4.670 7.746 ( 3.375 -5.481 -3.197) 7.187 8.513 ( -7.949 9.870 7.174) 14.562 8.644 ( -1.011 8.309 4.017) 9.285 8.990 ( -3.527 1.629 6.779) 7.813 10.339 ( 0.519 -0.226 -0.757) 0.945 10.624 ( 2.556 -10.394 0.739) 10.730 11.587 ( 0.499 6.734 2.120) 7.078 12.051 ( -1.535 -0.441 -2.424) 2.903 12.147 ( 3.579 -4.735 -3.788) 7.041 12.897 ( -1.470 2.532 3.958) 4.923 14.825 ( -1.178 5.479 -0.378) 5.617 15.389 ( -4.782 2.290 4.387) 6.882 22.537 ( -0.876 0.291 0.094) 0.928 22.851 ( -0.746 -7.778 9.312) 12.156 23.283 ( -1.624 0.923 -7.195) 7.434 23.639 ( 11.111 -2.870 -3.659) 12.045 24.553 ( 3.287 -2.376 0.250) 4.063 25.273 ( 0.492 -0.752 1.646) 1.875 25.395 ( -0.910 0.541 1.890) 2.166 26.785 ( -8.508 9.007 -1.061) 12.435 ======================= Grid point 33 (19/90) ======================= q-point: ( 0.54 -0.04 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.462 ( -0.719 26.052 4.628) 26.470 2.891 ( 0.632 7.386 -1.710) 7.607 3.379 ( -11.649 3.685 8.673) 14.983 3.677 ( 2.520 -1.817 -6.247) 6.977 3.927 ( -17.063 -0.480 1.950) 17.181 3.984 ( -0.860 0.178 2.694) 2.833 4.124 ( 0.497 5.311 1.144) 5.456 4.761 ( 10.214 -0.743 -4.131) 11.043 4.960 ( -0.167 1.599 -1.861) 2.459 5.106 ( -0.606 1.744 8.374) 8.575 5.598 ( -0.902 -5.566 -1.126) 5.750 5.900 ( 2.396 -1.812 0.819) 3.113 6.559 ( -2.155 3.527 2.160) 4.664 6.802 ( -0.731 -2.160 -0.197) 2.289 7.054 ( 1.521 4.961 -3.013) 6.000 7.551 ( -1.594 -0.535 0.203) 1.694 7.854 ( -3.628 -1.832 3.709) 5.502 8.356 ( 3.676 -8.062 -3.759) 9.625 8.470 ( 7.070 1.146 -2.737) 7.668 8.968 ( 0.530 -4.236 -2.140) 4.776 10.342 ( -0.078 0.884 0.264) 0.925 10.835 ( -8.120 -1.936 -0.388) 8.356 11.428 ( 6.753 4.287 -1.254) 8.097 12.059 ( -0.252 -2.154 0.885) 2.342 12.236 ( -2.929 4.172 1.958) 5.461 12.849 ( 1.666 -1.700 -1.823) 2.998 14.736 ( 2.545 0.612 0.753) 2.723 15.358 ( 0.766 -6.212 -1.727) 6.493 22.533 ( 0.113 -1.306 -0.029) 1.311 22.972 ( -3.290 -11.062 -5.330) 12.712 23.286 ( -0.691 5.443 3.902) 6.733 23.662 ( 0.081 13.796 2.129) 13.959 24.598 ( -1.485 6.180 -0.294) 6.363 25.281 ( -0.038 0.320 -0.662) 0.736 25.394 ( -0.242 -0.901 -1.155) 1.485 26.638 ( 4.294 -10.506 0.842) 11.381 ======================= Grid point 34 (20/90) ======================= q-point: ( 0.54 -0.04 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.902 ( -10.420 10.420 16.996) 22.495 3.130 ( -17.503 17.503 11.871) 27.452 3.191 ( -10.571 10.571 -8.094) 17.000 3.348 ( -6.837 6.837 -9.811) 13.774 3.855 ( 2.578 -2.578 -0.903) 3.756 3.974 ( -0.262 0.262 7.818) 7.826 4.206 ( -4.415 4.415 4.047) 7.441 4.821 ( -1.766 1.766 -12.023) 12.279 5.063 ( 8.601 -8.601 0.870) 12.195 5.102 ( -4.467 4.467 16.053) 17.251 5.495 ( 2.249 -2.249 -2.869) 4.284 5.915 ( 3.787 -3.787 1.506) 5.564 6.570 ( -3.608 3.608 3.789) 6.355 6.769 ( -1.273 1.273 -0.809) 1.974 7.160 ( -0.799 0.799 -7.198) 7.286 7.475 ( -1.027 1.027 4.765) 4.981 7.809 ( -2.699 2.699 4.012) 5.538 8.305 ( 11.590 -11.590 -8.314) 18.379 8.593 ( 4.004 -4.004 -2.112) 6.043 8.907 ( 3.896 -3.896 -5.417) 7.727 10.362 ( -1.553 1.553 0.375) 2.228 10.693 ( -4.117 4.117 -0.159) 5.825 11.581 ( 1.361 -1.361 -4.318) 4.728 12.016 ( 1.655 -1.655 3.452) 4.170 12.246 ( -5.795 5.795 3.451) 8.893 12.852 ( 2.869 -2.869 -3.548) 5.390 14.793 ( 1.804 -1.804 2.117) 3.315 15.277 ( 5.403 -5.403 -3.884) 8.572 22.521 ( 0.594 -0.594 0.762) 1.134 22.810 ( 2.675 -2.675 -6.985) 7.943 23.338 ( -5.638 5.638 4.113) 8.972 23.811 ( -4.917 4.917 3.917) 7.981 24.671 ( -8.132 8.132 -1.030) 11.546 25.287 ( -0.660 0.660 -1.935) 2.148 25.374 ( 0.906 -0.906 -2.302) 2.635 26.559 ( 12.558 -12.558 2.270) 17.904 ======================= Grid point 36 (21/90) ======================= q-point: (-0.33 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( 0.000 -4.800 -21.501) 22.030 2.592 ( 0.000 -27.716 -19.699) 34.004 2.993 ( -0.000 0.353 9.027) 9.034 3.536 ( 0.000 -20.066 4.489) 20.562 3.644 ( 0.000 -12.308 -9.428) 15.504 3.891 ( -0.000 4.517 -4.914) 6.675 4.064 ( -0.000 -0.195 1.854) 1.864 4.349 ( 0.000 -12.377 -34.469) 36.623 4.778 ( 0.000 -6.762 -6.263) 9.217 5.308 ( -0.000 16.316 4.875) 17.029 5.672 ( 0.000 -0.258 0.390) 0.468 5.925 ( -0.000 2.816 -3.821) 4.747 6.523 ( -0.000 -3.032 10.648) 11.071 6.736 ( 0.000 -4.325 -3.952) 5.858 7.169 ( -0.000 4.693 1.408) 4.899 7.563 ( 0.000 -7.668 -6.718) 10.195 7.748 ( -0.000 6.671 11.756) 13.517 8.630 ( -0.000 10.999 -0.441) 11.008 8.751 ( -0.000 7.160 2.623) 7.625 9.180 ( -0.000 6.597 7.956) 10.335 10.216 ( 0.000 -0.711 -10.107) 10.132 10.586 ( 0.000 -15.222 -0.414) 15.228 11.669 ( -0.000 6.369 7.487) 9.829 12.059 ( 0.000 -2.791 -1.033) 2.976 12.131 ( -0.000 -1.286 6.688) 6.811 13.068 ( -0.000 3.495 11.476) 11.997 14.752 ( -0.000 10.170 -9.542) 13.946 15.425 ( 0.000 3.147 -6.201) 6.954 22.548 ( 0.000 0.408 -1.026) 1.104 23.037 ( 0.000 -16.865 10.921) 20.092 23.296 ( -0.000 4.638 -3.361) 5.727 23.390 ( 0.000 -0.499 0.300) 0.582 24.579 ( -0.000 -1.264 5.713) 5.851 25.319 ( -0.000 0.647 3.330) 3.392 25.441 ( -0.000 0.071 1.800) 1.801 26.800 ( -0.000 9.062 -7.222) 11.588 ======================= Grid point 37 (22/90) ======================= q-point: (-0.33 -0.04 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.984 ( 12.438 -12.438 -22.253) 28.366 2.074 ( 16.550 -16.550 -20.131) 30.872 3.077 ( 2.429 -2.429 3.262) 4.737 3.242 ( 7.114 -7.114 9.662) 13.950 3.508 ( 9.287 -9.287 -11.718) 17.602 3.998 ( -3.978 3.978 -0.911) 5.698 4.002 ( 2.874 -2.874 -19.120) 19.548 4.236 ( 6.062 -6.062 -26.338) 27.698 4.689 ( 4.985 -4.985 -5.055) 8.675 5.500 ( -7.819 7.819 2.490) 11.334 5.642 ( -1.380 1.380 2.104) 2.869 5.958 ( -1.518 1.518 -4.305) 4.811 6.496 ( 2.665 -2.665 11.205) 11.822 6.678 ( 1.694 -1.694 -5.198) 5.724 7.323 ( -1.604 1.604 0.595) 2.346 7.383 ( -0.571 0.571 -4.115) 4.194 7.837 ( -1.514 1.514 15.919) 16.062 8.768 ( -5.787 5.787 1.272) 8.282 8.803 ( -4.006 4.006 0.346) 5.676 9.254 ( -4.613 4.613 10.634) 12.475 10.217 ( 0.983 -0.983 -9.811) 9.909 10.393 ( 8.019 -8.019 -4.625) 12.248 11.722 ( 2.123 -2.123 4.216) 5.176 12.079 ( -0.972 0.972 5.315) 5.490 12.085 ( -0.022 0.022 3.845) 3.845 13.103 ( -1.723 1.723 11.913) 12.160 14.897 ( -8.190 8.190 -6.197) 13.136 15.444 ( -3.150 3.150 -5.471) 7.055 22.539 ( -0.818 0.818 -0.942) 1.493 22.843 ( 11.467 -11.467 8.336) 18.234 23.241 ( -5.858 5.858 -2.743) 8.727 23.506 ( 5.794 -5.794 -0.766) 8.230 24.570 ( 1.518 -1.518 5.800) 6.185 25.325 ( 0.872 -0.872 5.235) 5.378 25.439 ( -0.497 0.497 0.825) 1.084 26.897 ( -8.584 8.584 -6.335) 13.693 ======================= Grid point 39 (23/90) ======================= q-point: (-0.33 -0.04 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.200 ( 5.779 25.254 -16.922) 30.943 3.015 ( 7.928 4.128 -1.495) 9.062 3.200 ( 10.653 10.820 -1.977) 15.312 3.732 ( -6.885 -2.610 0.432) 7.376 3.882 ( 11.398 1.133 -1.821) 11.597 3.985 ( 13.609 1.171 1.437) 13.734 4.160 ( 3.611 5.087 5.166) 8.100 4.622 ( 8.417 2.933 -28.080) 29.460 4.866 ( -11.774 -0.477 2.977) 12.154 4.942 ( -0.807 -1.675 -8.387) 8.590 5.614 ( -1.114 -5.077 0.190) 5.202 5.861 ( -1.013 -1.997 -2.989) 3.735 6.622 ( 2.848 3.428 8.919) 9.970 6.823 ( 3.683 0.640 0.784) 3.819 7.144 ( -3.665 3.428 3.205) 5.954 7.561 ( 1.583 -4.217 0.103) 4.506 7.751 ( 3.274 0.236 -5.444) 6.357 8.388 ( -7.113 -4.540 -1.168) 8.519 8.519 ( -10.059 -3.019 2.529) 10.803 9.011 ( -5.283 -4.355 2.360) 7.242 10.253 ( 0.726 2.369 -7.926) 8.305 10.842 ( 7.548 -2.293 1.084) 7.963 11.517 ( -8.923 4.512 7.042) 12.230 12.120 ( 1.990 -3.192 6.308) 7.344 12.214 ( 5.615 4.424 -0.210) 7.152 12.965 ( -4.355 -1.972 9.657) 10.776 14.623 ( -1.208 0.219 -10.482) 10.554 15.292 ( -3.761 -5.943 -8.224) 10.822 22.520 ( -0.205 -1.352 -1.243) 1.848 22.985 ( -5.799 -11.114 -3.007) 12.892 23.368 ( 6.648 6.432 10.610) 14.076 23.677 ( 4.692 13.849 4.068) 15.177 24.644 ( 0.718 5.126 4.349) 6.761 25.302 ( -1.764 0.895 1.238) 2.334 25.420 ( -1.488 -0.840 1.376) 2.194 26.558 ( -2.661 -10.979 -7.185) 13.388 ======================= Grid point 40 (24/90) ======================= q-point: (-0.33 -0.04 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.893 ( 7.196 25.431 -11.911) 28.989 3.274 ( -2.454 12.212 9.029) 15.385 3.449 ( -7.168 -1.136 -10.026) 12.377 3.626 ( 0.436 9.144 5.236) 10.546 3.921 ( -15.404 -0.896 -1.413) 15.495 4.099 ( -0.432 0.030 8.597) 8.608 4.294 ( 5.683 3.767 5.699) 8.886 4.631 ( -1.004 -5.739 -3.503) 6.798 4.815 ( 9.152 0.438 -11.014) 14.327 5.049 ( 3.467 0.721 -17.709) 18.060 5.455 ( -3.122 -3.959 -2.415) 5.591 5.814 ( 3.830 -5.225 -2.941) 7.114 6.753 ( 0.677 4.932 8.522) 9.870 6.870 ( -2.392 1.408 6.554) 7.117 7.136 ( -2.929 3.755 0.248) 4.768 7.598 ( -0.246 1.918 2.150) 2.892 7.777 ( 9.351 -4.182 -6.777) 12.282 8.073 ( -4.902 -13.111 0.070) 13.998 8.449 ( 1.001 3.808 -3.855) 5.511 8.805 ( -2.496 -6.520 -2.631) 7.461 10.345 ( -0.427 5.394 -3.913) 6.677 10.761 ( -4.489 -3.399 -1.695) 5.880 11.554 ( -0.342 4.484 4.181) 6.140 12.079 ( 2.950 -4.798 6.122) 8.319 12.419 ( 0.285 7.487 5.107) 9.067 12.832 ( -1.231 -4.288 5.621) 7.176 14.700 ( 3.462 3.009 -7.443) 8.743 15.068 ( -1.370 -8.715 -10.755) 13.911 22.516 ( 1.053 0.420 -0.272) 1.166 22.702 ( -2.760 -6.660 -3.366) 7.957 23.552 ( -3.014 7.791 8.413) 11.856 23.966 ( 2.846 4.643 9.388) 10.853 24.818 ( -5.865 14.693 -0.960) 15.850 25.286 ( -1.514 0.730 0.233) 1.697 25.346 ( -1.797 -2.106 -0.291) 2.783 26.313 ( 8.875 -16.878 -4.293) 19.546 ======================= Grid point 43 (25/90) ======================= q-point: (-0.20 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( 0.000 -4.309 -26.236) 26.587 1.554 ( 0.000 -30.350 -22.695) 37.897 2.889 ( 0.000 -11.204 -55.901) 57.013 2.971 ( 0.000 -5.647 -8.836) 10.486 3.304 ( 0.000 -7.624 1.694) 7.810 3.373 ( 0.000 -13.337 0.933) 13.370 4.113 ( -0.000 4.680 1.986) 5.084 4.183 ( -0.000 -0.232 10.885) 10.888 4.442 ( 0.000 -7.874 -8.536) 11.613 5.599 ( -0.000 4.400 0.356) 4.414 5.637 ( 0.000 0.045 -4.396) 4.396 5.883 ( 0.000 1.263 -4.256) 4.440 6.549 ( 0.000 -4.183 -4.825) 6.385 6.792 ( -0.000 -0.609 17.893) 17.903 7.254 ( -0.000 6.257 -3.216) 7.035 7.353 ( 0.000 -2.445 -4.171) 4.835 8.183 ( -0.000 15.733 8.015) 17.657 8.813 ( -0.000 7.031 -0.658) 7.062 8.849 ( -0.000 2.644 -1.061) 2.849 9.503 ( -0.000 6.237 8.270) 10.358 9.959 ( 0.000 -1.092 -12.269) 12.318 10.220 ( 0.000 -21.644 0.988) 21.667 11.740 ( 0.000 -5.319 2.093) 5.716 12.199 ( -0.000 5.906 7.136) 9.263 12.265 ( -0.000 -0.990 8.257) 8.316 13.434 ( -0.000 2.152 19.072) 19.193 14.831 ( -0.000 23.433 -14.600) 27.609 15.274 ( 0.000 2.483 -15.124) 15.326 22.525 ( 0.000 0.370 -1.985) 2.019 22.837 ( 0.000 -24.517 10.455) 26.653 23.355 ( -0.000 2.869 0.819) 2.984 23.393 ( -0.000 -0.530 1.163) 1.278 24.719 ( -0.000 -0.812 10.137) 10.169 25.418 ( -0.000 1.811 0.618) 1.913 25.463 ( -0.000 -2.115 5.232) 5.643 26.831 ( -0.000 12.699 -11.518) 17.144 ======================= Grid point 45 (26/90) ======================= q-point: (-0.20 -0.05 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( 7.673 28.374 -18.708) 34.841 2.251 ( 27.286 8.452 -19.709) 34.704 3.161 ( 11.504 5.075 -6.699) 14.247 3.360 ( 19.359 9.382 -29.136) 36.217 3.600 ( 12.466 7.114 1.597) 14.442 3.774 ( 13.009 6.784 -4.442) 15.329 3.927 ( -1.513 -6.742 -3.635) 7.807 4.283 ( 1.730 4.945 12.073) 13.161 4.614 ( 4.946 2.243 -8.071) 9.728 5.334 ( -11.766 -7.900 2.725) 14.432 5.645 ( -2.091 -0.799 0.891) 2.410 5.827 ( -2.559 -1.754 -4.069) 5.117 6.693 ( 6.562 2.684 -1.711) 7.293 6.826 ( 1.205 1.701 14.168) 14.321 7.174 ( -3.816 3.504 -4.178) 6.655 7.368 ( 5.079 -5.116 -6.268) 9.553 7.831 ( -11.190 -3.798 -4.372) 12.600 8.574 ( -11.861 -3.469 -1.569) 12.457 8.701 ( -5.624 -5.982 -0.664) 8.238 9.279 ( -9.728 -5.123 6.601) 12.824 10.033 ( 1.836 4.257 -10.406) 11.392 10.693 ( 15.225 3.084 9.930) 18.437 11.892 ( -4.243 4.076 9.744) 11.383 12.067 ( 0.381 2.675 -1.880) 3.291 12.237 ( 1.563 -5.371 7.144) 9.073 13.342 ( -4.694 -2.278 17.844) 18.591 14.385 ( -8.148 -3.989 -22.702) 24.448 15.151 ( -4.865 -4.537 -15.451) 16.823 22.497 ( -0.497 -1.239 -1.695) 2.158 23.072 ( -6.775 -8.756 -1.368) 11.155 23.456 ( 13.108 10.464 18.902) 25.271 23.630 ( 8.929 10.475 5.307) 14.752 24.758 ( 1.113 2.201 9.050) 9.380 25.388 ( -3.400 2.216 -0.068) 4.059 25.482 ( 0.347 -1.175 4.409) 4.576 26.453 ( -9.854 -11.373 -16.404) 22.260 ======================= Grid point 46 (27/90) ======================= q-point: (-0.20 -0.05 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.468 ( 11.455 24.774 -11.826) 29.746 2.972 ( 14.458 19.913 -15.455) 29.059 3.530 ( -3.784 1.821 0.742) 4.265 3.653 ( 8.219 2.559 -0.076) 8.608 3.922 ( 10.148 4.249 -4.405) 11.850 4.067 ( 16.630 8.463 -2.691) 18.852 4.143 ( 5.170 3.460 -16.574) 17.703 4.462 ( 5.254 5.803 12.463) 14.717 4.690 ( -0.862 0.184 -10.877) 10.913 4.848 ( -14.670 -10.722 3.892) 18.583 5.493 ( -4.286 -5.803 -0.784) 7.257 5.703 ( -2.002 -5.750 -4.934) 7.837 6.901 ( 2.936 4.422 6.640) 8.500 6.914 ( 4.214 3.974 3.968) 7.021 7.201 ( -2.110 2.805 -3.475) 4.939 7.371 ( 5.789 -4.877 -6.637) 10.066 7.651 ( -1.636 -0.150 -6.732) 6.930 8.205 ( -10.043 -10.711 -1.246) 14.736 8.477 ( -4.783 -1.288 -0.697) 5.003 8.933 ( -9.878 -8.185 2.578) 13.085 10.216 ( 3.033 8.899 -6.238) 11.282 10.835 ( -0.741 -4.700 5.239) 7.078 11.745 ( -7.439 4.118 4.267) 9.514 12.127 ( 2.638 -8.856 4.872) 10.447 12.400 ( 10.440 10.222 6.057) 15.817 13.147 ( -6.913 -5.370 15.378) 17.695 14.361 ( 4.232 3.064 -17.020) 17.804 14.905 ( -6.560 -7.566 -15.323) 18.305 22.480 ( 0.643 0.108 -0.956) 1.157 22.760 ( -6.002 -7.396 -0.806) 9.559 23.797 ( -0.842 12.626 11.340) 16.991 24.045 ( 11.928 4.534 13.884) 18.857 24.873 ( 0.585 7.941 3.627) 8.750 25.369 ( -5.203 4.333 -0.555) 6.794 25.418 ( -3.095 -2.440 1.768) 4.320 26.041 ( 0.531 -17.965 -13.188) 22.292 ======================= Grid point 47 (28/90) ======================= q-point: (-0.20 -0.05 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.083 ( -2.032 2.032 -10.050) 10.453 3.114 ( -1.222 1.222 -7.865) 8.052 3.663 ( -7.575 7.574 -7.423) 13.033 3.676 ( -6.298 6.298 -0.625) 8.929 4.110 ( -5.856 5.856 3.452) 8.972 4.233 ( 1.706 -1.706 5.901) 6.375 4.431 ( 1.694 -1.694 -5.055) 5.594 4.470 ( 2.701 -2.700 -2.433) 4.528 4.569 ( 1.196 -1.196 -8.932) 9.091 4.655 ( 6.490 -6.490 2.431) 9.495 5.378 ( -3.240 3.240 -5.007) 6.787 5.581 ( 6.037 -6.037 -6.975) 11.024 6.990 ( -1.955 1.955 4.820) 5.557 7.015 ( -1.249 1.249 3.691) 4.092 7.185 ( -3.381 3.381 -2.416) 5.357 7.437 ( 8.294 -8.294 -9.638) 15.181 7.697 ( -2.712 2.712 0.207) 3.840 7.860 ( 4.988 -4.988 -2.419) 7.457 8.510 ( -4.404 4.404 0.129) 6.229 8.645 ( 2.025 -2.025 -1.840) 3.404 10.441 ( -6.143 6.143 -0.488) 8.701 10.643 ( 1.749 -1.749 -2.625) 3.607 11.754 ( -4.276 4.276 5.969) 8.497 12.041 ( 7.523 -7.523 2.754) 10.990 12.747 ( -4.213 4.213 12.117) 13.502 12.895 ( 2.935 -2.935 11.076) 11.829 14.566 ( -0.911 0.911 -13.054) 13.117 14.636 ( 2.429 -2.429 -16.764) 17.113 22.540 ( -0.241 0.241 0.222) 0.407 22.566 ( 0.897 -0.897 -1.310) 1.824 23.923 ( -7.980 7.980 12.407) 16.772 24.219 ( 4.737 -4.737 15.109) 16.528 25.044 ( -12.039 12.039 -6.470) 18.214 25.275 ( 1.223 -1.223 -0.238) 1.746 25.373 ( -3.712 3.712 1.757) 5.536 25.844 ( 15.150 -15.150 -7.898) 22.835 ======================= Grid point 51 (29/90) ======================= q-point: (-0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( 0.000 -0.000 -29.603) 29.603 0.602 ( 0.000 -0.000 -29.603) 29.603 1.431 ( 0.000 -0.000 -70.267) 70.267 2.691 ( 0.000 -0.000 -7.468) 7.468 3.281 ( -0.000 0.000 1.448) 1.448 3.281 ( -0.000 0.000 1.448) 1.448 4.023 ( 0.000 -0.000 -12.703) 12.703 4.455 ( -0.000 0.000 14.951) 14.951 4.455 ( -0.000 0.000 14.951) 14.951 5.494 ( 0.000 -0.000 -9.268) 9.268 5.494 ( 0.000 -0.000 -9.268) 9.268 5.823 ( 0.000 -0.000 -2.641) 2.641 6.421 ( 0.000 -0.000 -2.895) 2.895 7.108 ( -0.000 0.000 11.842) 11.842 7.273 ( 0.000 -0.000 -2.047) 2.047 7.273 ( 0.000 -0.000 -2.047) 2.047 8.761 ( -0.000 0.000 12.713) 12.713 8.850 ( 0.000 -0.000 -1.211) 1.211 8.850 ( 0.000 -0.000 -1.211) 1.211 9.701 ( -0.000 0.000 4.464) 4.464 9.737 ( 0.000 -0.000 -7.599) 7.599 9.737 ( 0.000 -0.000 -7.599) 7.599 11.699 ( -0.000 0.000 0.481) 0.481 12.395 ( -0.000 0.000 5.195) 5.195 12.395 ( -0.000 0.000 5.195) 5.195 13.897 ( -0.000 0.000 24.189) 24.189 14.921 ( 0.000 -0.000 -22.175) 22.175 15.123 ( 0.000 -0.000 -0.875) 0.875 22.491 ( 0.000 -0.000 -1.580) 1.580 22.491 ( 0.000 -0.000 -1.580) 1.580 23.412 ( -0.000 0.000 1.062) 1.062 23.412 ( -0.000 0.000 1.062) 1.062 24.928 ( -0.000 0.000 10.827) 10.827 25.360 ( 0.000 -0.000 -5.364) 5.364 25.599 ( -0.000 0.000 7.157) 7.157 26.849 ( 0.000 -0.000 -6.138) 6.138 ======================= Grid point 52 (30/90) ======================= q-point: (-0.06 -0.06 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 19.354 19.354 -16.217) 31.815 1.312 ( 25.010 25.010 -14.374) 38.179 1.918 ( 20.155 20.155 -49.521) 57.138 2.921 ( 10.407 10.407 -5.045) 15.558 3.456 ( 8.182 8.182 1.896) 11.726 3.468 ( 8.648 8.648 0.056) 12.230 3.919 ( -4.681 -4.681 -8.951) 11.133 4.532 ( 2.985 2.985 10.020) 10.873 4.544 ( 2.651 2.651 14.580) 15.055 5.401 ( -4.645 -4.645 -7.856) 10.240 5.780 ( 4.253 4.253 14.909) 16.077 5.800 ( -1.267 -1.267 -2.495) 3.072 6.530 ( 5.361 5.361 -1.280) 7.689 7.086 ( -0.878 -0.878 10.320) 10.395 7.191 ( -3.028 -3.028 -3.992) 5.854 7.225 ( -2.068 -2.068 -2.703) 3.983 7.785 ( -14.603 -14.603 -31.166) 37.388 8.738 ( -5.527 -5.527 -1.291) 7.922 8.773 ( -4.791 -4.791 -1.385) 6.916 9.566 ( -6.128 -6.128 4.475) 9.754 9.801 ( 2.959 2.959 -7.098) 8.240 10.740 ( 16.895 16.895 32.412) 40.267 11.849 ( 7.531 7.531 1.835) 10.808 12.269 ( -8.163 -8.163 -0.804) 11.572 12.351 ( -2.108 -2.108 4.963) 5.789 13.841 ( -2.815 -2.815 23.465) 23.801 13.993 ( -15.698 -15.698 -45.564) 50.684 14.858 ( -3.069 -3.069 -21.745) 22.174 22.476 ( -0.596 -0.596 -1.358) 1.598 23.210 ( -6.454 -6.454 1.878) 9.319 23.525 ( 5.442 5.442 0.789) 7.736 23.670 ( 22.841 22.841 42.216) 53.157 24.945 ( 0.767 0.767 10.566) 10.622 25.360 ( 0.072 0.072 -5.173) 5.174 25.606 ( -0.423 -0.423 5.881) 5.911 26.269 ( -15.298 -15.298 -30.202) 37.152 ======================= Grid point 53 (31/90) ======================= q-point: (-0.06 -0.06 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.931 ( 19.077 19.077 -10.143) 28.822 2.343 ( 24.318 24.318 -9.191) 35.598 2.828 ( 22.881 22.881 -27.098) 42.206 3.451 ( 14.679 14.679 -1.681) 20.828 3.664 ( -7.549 -7.549 -5.716) 12.110 3.883 ( 9.275 9.275 -1.736) 13.231 3.894 ( 12.322 12.322 3.289) 17.733 4.619 ( 0.368 0.368 3.194) 3.236 4.648 ( 2.799 2.799 12.310) 12.931 5.108 ( -9.772 -9.772 -3.730) 14.314 5.687 ( -7.373 -7.373 8.665) 13.558 5.697 ( -4.056 -4.056 -2.650) 6.319 6.800 ( 6.790 6.790 2.307) 9.875 7.056 ( -0.438 -0.438 6.358) 6.388 7.142 ( -1.362 -1.362 -4.003) 4.442 7.146 ( 1.251 1.251 -8.348) 8.534 7.479 ( -2.689 -2.689 -16.404) 16.839 8.407 ( -10.420 -10.420 -1.316) 14.795 8.550 ( -5.042 -5.042 -1.154) 7.222 9.223 ( -10.288 -10.288 3.440) 14.951 9.995 ( 6.654 6.654 -5.109) 10.707 11.071 ( 0.220 0.220 19.302) 19.304 11.851 ( -7.047 -7.047 -11.265) 15.041 12.227 ( -3.955 -3.955 4.273) 7.039 12.302 ( 12.756 12.756 8.203) 19.817 13.660 ( -6.214 -6.214 21.095) 22.852 13.888 ( 4.413 4.413 -20.552) 21.478 14.677 ( -5.647 -5.647 -20.171) 21.694 22.458 ( -0.080 -0.080 -0.796) 0.804 22.894 ( -7.631 -7.631 0.110) 10.793 23.834 ( 9.270 9.270 1.029) 13.151 24.274 ( 8.766 8.766 31.766) 34.099 24.988 ( 1.361 1.361 8.950) 9.154 25.373 ( 0.682 0.682 -4.596) 4.696 25.520 ( -4.289 -4.289 -2.105) 6.421 25.777 ( -9.172 -9.172 -20.070) 23.896 ======================= Grid point 54 (32/90) ======================= q-point: (-0.06 -0.06 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.630 ( 14.951 14.951 -9.396) 23.138 3.057 ( 0.579 0.579 -11.377) 11.406 3.472 ( 7.454 7.454 -0.228) 10.544 3.703 ( 19.297 19.297 -13.234) 30.330 3.937 ( -6.413 -6.413 -0.539) 9.085 4.066 ( 13.309 13.309 -0.609) 18.832 4.252 ( -2.486 -2.486 -3.531) 4.983 4.570 ( -5.096 -5.096 3.378) 7.960 4.677 ( -2.606 -2.606 3.622) 5.167 4.835 ( 3.599 3.599 13.830) 14.737 5.336 ( -6.133 -6.133 -4.198) 9.636 5.461 ( -7.194 -7.194 -4.876) 11.282 7.016 ( 2.856 2.856 -0.978) 4.155 7.048 ( 0.020 0.020 1.584) 1.584 7.152 ( 1.510 1.510 -4.469) 4.953 7.190 ( 0.148 0.148 -4.798) 4.802 7.552 ( 6.173 6.173 -5.708) 10.430 7.938 ( -11.671 -11.671 -1.528) 16.576 8.481 ( 2.986 2.986 -0.288) 4.233 8.782 ( -10.402 -10.402 1.392) 14.776 10.341 ( 10.166 10.166 -2.086) 14.528 10.791 ( -11.089 -11.089 3.590) 16.088 11.832 ( 4.088 4.088 -0.919) 5.854 12.037 ( -5.208 -5.208 2.918) 7.922 12.845 ( 13.115 13.115 11.974) 22.077 13.326 ( -10.164 -10.164 16.851) 22.148 14.134 ( 6.811 6.811 -15.252) 18.039 14.416 ( -6.893 -6.893 -17.251) 19.814 22.491 ( 1.972 1.972 -0.207) 2.796 22.632 ( -5.009 -5.009 0.081) 7.084 24.225 ( 8.884 8.884 6.458) 14.126 24.443 ( -0.680 -0.680 21.389) 21.410 25.063 ( 2.656 2.656 2.139) 4.322 25.254 ( -6.936 -6.936 -11.345) 14.997 25.424 ( 1.894 1.894 -3.729) 4.591 25.534 ( -3.671 -3.671 -4.275) 6.725 ======================= Grid point 58 (33/90) ======================= q-point: ( 0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.342 ( -0.000 16.647 0.000) 16.647 0.682 ( -0.000 32.929 0.000) 32.929 1.186 ( -0.000 56.923 0.000) 56.923 2.747 ( -0.000 12.268 0.000) 12.268 3.352 ( -0.000 5.510 0.000) 5.510 3.417 ( -0.000 11.495 0.000) 11.495 3.859 ( 0.000 -2.798 -0.000) 2.798 4.661 ( -0.000 0.730 0.000) 0.730 4.677 ( -0.000 3.026 0.000) 3.026 5.347 ( 0.000 -1.464 -0.000) 1.464 5.786 ( 0.000 -0.976 -0.000) 0.976 6.388 ( 0.000 -8.996 -0.000) 8.996 6.447 ( -0.000 5.374 0.000) 5.374 6.905 ( 0.000 -0.391 -0.000) 0.391 7.214 ( 0.000 -1.406 -0.000) 1.406 7.215 ( 0.000 -3.089 -0.000) 3.089 7.258 ( -0.000 0.621 0.000) 0.621 8.774 ( 0.000 -8.315 -0.000) 8.315 8.811 ( 0.000 -2.514 -0.000) 2.514 9.673 ( -0.000 1.296 0.000) 1.296 9.680 ( 0.000 -6.398 -0.000) 6.398 11.424 ( -0.000 4.440 0.000) 4.440 11.813 ( -0.000 9.932 0.000) 9.932 12.182 ( 0.000 -20.617 -0.000) 20.617 12.459 ( -0.000 0.963 0.000) 0.963 13.139 ( -0.000 13.080 0.000) 13.080 14.283 ( 0.000 -3.868 -0.000) 3.868 14.499 ( 0.000 -1.687 -0.000) 1.687 22.470 ( 0.000 -0.376 -0.000) 0.376 23.355 ( 0.000 -6.127 -0.000) 6.127 23.430 ( -0.000 0.718 0.000) 0.718 24.435 ( -0.000 9.840 0.000) 9.840 25.014 ( 0.000 -6.244 -0.000) 6.244 25.269 ( -0.000 0.006 0.000) 0.006 25.634 ( 0.000 -2.913 -0.000) 2.913 25.811 ( -0.000 1.764 0.000) 1.764 ======================= Grid point 59 (34/90) ======================= q-point: ( 0.07 -0.07 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( 48.480 8.426 0.000) 49.206 1.476 ( 13.246 26.622 0.000) 29.736 2.325 ( 3.556 49.715 0.000) 49.842 3.173 ( 9.734 17.068 0.000) 19.649 3.626 ( 10.215 9.750 0.000) 14.121 3.720 ( -5.140 -5.133 -0.000) 7.264 3.776 ( 4.563 17.314 0.000) 17.905 4.650 ( 2.078 -5.484 -0.000) 5.864 4.781 ( 0.126 6.163 0.000) 6.164 5.210 ( -7.787 -3.769 -0.000) 8.651 5.733 ( -1.948 -2.917 -0.000) 3.508 6.029 ( -7.436 -13.226 -0.000) 15.174 6.740 ( 9.495 6.859 0.000) 11.713 6.906 ( 0.751 0.439 0.000) 0.870 7.142 ( -2.052 -1.377 -0.000) 2.472 7.158 ( -1.470 -2.071 -0.000) 2.540 7.266 ( -0.381 1.666 0.000) 1.709 8.521 ( -2.967 -12.606 -0.000) 12.951 8.668 ( -6.291 -4.740 -0.000) 7.877 9.431 ( -5.899 -11.603 -0.000) 13.016 9.789 ( 6.844 3.010 0.000) 7.477 11.544 ( -1.268 9.464 0.000) 9.548 11.651 ( -6.258 -22.756 -0.000) 23.601 12.165 ( 8.883 14.243 0.000) 16.785 12.396 ( -7.046 0.953 -0.000) 7.110 13.477 ( 7.568 9.499 0.000) 12.145 14.122 ( -4.679 -7.263 -0.000) 8.640 14.422 ( -2.289 -3.336 -0.000) 4.046 22.453 ( -0.398 -0.400 -0.000) 0.564 23.066 ( -8.759 -7.944 -0.000) 11.825 23.616 ( 11.615 2.799 0.000) 11.948 24.714 ( 1.905 13.038 0.000) 13.176 24.938 ( 9.536 -13.674 -0.000) 16.671 25.276 ( 0.569 0.427 0.000) 0.712 25.509 ( -9.289 0.693 -0.000) 9.315 25.742 ( -6.040 -0.446 -0.000) 6.056 ======================= Grid point 60 (35/90) ======================= q-point: ( 0.07 -0.07 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.230 ( 13.336 20.076 0.000) 24.102 2.462 ( 42.094 6.869 0.000) 42.651 3.220 ( 2.465 17.100 0.000) 17.276 3.545 ( -4.421 12.640 0.000) 13.391 3.758 ( 14.152 15.229 0.000) 20.789 3.976 ( 2.734 -0.761 0.000) 2.838 4.173 ( 6.568 6.032 0.000) 8.918 4.578 ( 6.275 -1.116 0.000) 6.374 4.879 ( -12.509 -8.411 -0.000) 15.073 4.921 ( -0.963 10.230 0.000) 10.275 5.530 ( -8.490 -14.144 -0.000) 16.497 5.578 ( -8.422 -7.782 -0.000) 11.467 6.965 ( 1.528 2.209 0.000) 2.686 7.045 ( 5.122 4.429 0.000) 6.772 7.094 ( -0.772 -0.076 -0.000) 0.776 7.107 ( -1.979 2.740 0.000) 3.380 7.369 ( 3.900 6.475 0.000) 7.558 8.151 ( -9.118 -11.734 -0.000) 14.860 8.462 ( -2.218 -2.887 -0.000) 3.641 9.005 ( -9.079 -13.827 -0.000) 16.541 10.072 ( 12.494 5.313 0.000) 13.577 11.054 ( -7.779 -20.956 -0.000) 22.353 11.753 ( 0.274 11.548 0.000) 11.551 12.231 ( -9.745 -0.179 -0.000) 9.747 12.702 ( 13.570 14.812 0.000) 20.089 13.722 ( 0.311 -7.696 -0.000) 7.703 13.863 ( -2.229 3.113 0.000) 3.829 14.276 ( -3.923 -4.696 -0.000) 6.119 22.458 ( 1.006 0.810 0.000) 1.291 22.753 ( -6.742 -6.450 -0.000) 9.330 23.979 ( 16.923 3.486 0.000) 17.278 24.770 ( 7.542 -20.909 -0.000) 22.227 24.989 ( -1.103 12.635 0.000) 12.683 25.322 ( 1.966 1.800 0.000) 2.665 25.331 ( -14.394 6.509 -0.000) 15.797 25.588 ( -5.129 -2.948 -0.000) 5.916 ======================= Grid point 61 (36/90) ======================= q-point: ( 0.07 -0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.805 ( -11.272 -8.972 -0.000) 14.407 2.805 ( 8.972 11.273 0.000) 14.407 3.528 ( -2.789 -30.659 -0.000) 30.786 3.528 ( 30.659 2.789 0.000) 30.786 4.070 ( -16.687 -3.455 -0.000) 17.041 4.070 ( 3.455 16.687 0.000) 17.041 4.378 ( -15.359 -11.324 -0.000) 19.082 4.378 ( 11.324 15.359 0.000) 19.082 4.981 ( -13.702 -13.305 -0.000) 19.099 4.981 ( 13.305 13.702 0.000) 19.099 5.235 ( -10.490 -5.705 -0.000) 11.941 5.235 ( 5.705 10.490 0.000) 11.941 7.028 ( -0.990 -1.458 -0.000) 1.762 7.028 ( 1.458 0.990 0.000) 1.762 7.152 ( -1.625 1.301 0.000) 2.082 7.152 ( -1.301 1.625 0.000) 2.082 7.704 ( -12.145 -8.486 -0.000) 14.816 7.704 ( 8.486 12.145 0.000) 14.816 8.579 ( -5.888 -9.732 -0.000) 11.374 8.579 ( 9.732 5.888 0.000) 11.374 10.506 ( -6.720 -16.931 -0.000) 18.216 10.506 ( 16.931 6.720 0.000) 18.216 12.002 ( -10.113 0.374 -0.000) 10.120 12.002 ( -0.374 10.113 0.000) 10.120 13.276 ( -11.834 -13.875 -0.000) 18.236 13.276 ( 13.875 11.834 0.000) 18.236 14.075 ( -5.490 -5.362 -0.000) 7.674 14.075 ( 5.362 5.490 0.000) 7.674 22.546 ( -3.468 -3.639 -0.000) 5.026 22.546 ( 3.639 3.468 0.000) 5.026 24.410 ( 2.624 -18.190 -0.000) 18.379 24.410 ( 18.190 -2.624 0.000) 18.379 25.182 ( -10.326 7.585 0.000) 12.812 25.182 ( -7.585 10.326 0.000) 12.812 25.431 ( -2.064 -1.642 0.000) 2.638 25.431 ( 1.642 2.064 0.000) 2.638 ======================= Grid point 66 (37/90) ======================= q-point: ( 0.21 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( -0.000 11.786 19.381) 22.683 1.674 ( -0.000 25.083 26.318) 36.357 2.548 ( -0.000 43.998 26.378) 51.299 3.091 ( -0.000 15.119 1.867) 15.234 3.511 ( -0.000 11.241 -0.350) 11.247 3.714 ( -0.000 16.762 -0.986) 16.791 3.883 ( -0.000 -4.699 8.671) 9.863 4.528 ( 0.000 4.170 -17.963) 18.441 4.585 ( 0.000 -1.218 -3.735) 3.929 5.478 ( -0.000 -0.469 10.900) 10.910 5.699 ( 0.000 -6.205 -21.358) 22.241 5.778 ( 0.000 -2.289 2.411) 3.324 6.622 ( -0.000 9.150 1.619) 9.292 7.019 ( 0.000 -4.072 -0.943) 4.179 7.101 ( 0.000 -2.201 -3.940) 4.513 7.319 ( -0.000 2.402 4.041) 4.701 7.567 ( -0.000 -13.420 26.696) 29.879 8.568 ( 0.000 -12.937 1.752) 13.055 8.747 ( 0.000 -4.977 1.032) 5.083 9.445 ( 0.000 -11.397 -4.288) 12.177 9.789 ( -0.000 1.969 7.412) 7.669 11.031 ( 0.000 15.621 -26.970) 31.167 11.969 ( -0.000 1.333 4.651) 4.838 12.007 ( 0.000 -6.836 -3.794) 7.818 12.432 ( 0.000 1.565 -5.166) 5.398 13.731 ( 0.000 -8.170 -3.763) 8.995 13.898 ( -0.000 -2.169 14.633) 14.793 14.815 ( -0.000 -4.978 21.944) 22.502 22.475 ( -0.000 -0.695 1.550) 1.698 23.190 ( 0.000 -7.886 -0.554) 7.906 23.440 ( -0.000 1.412 -1.223) 1.868 23.999 ( 0.000 21.547 -37.207) 42.996 24.924 ( 0.000 -0.843 -7.304) 7.352 25.301 ( 0.000 -3.548 4.994) 6.126 25.590 ( 0.000 -2.277 -3.760) 4.396 26.175 ( -0.000 -7.491 24.442) 25.565 ======================= Grid point 67 (38/90) ======================= q-point: ( 0.21 -0.08 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( 37.043 10.343 8.262) 39.337 2.254 ( 9.620 20.107 21.072) 30.673 3.375 ( 1.063 26.730 12.640) 29.587 3.497 ( 10.180 16.993 3.412) 20.100 3.690 ( -5.123 -2.663 3.667) 6.840 3.869 ( 5.569 13.706 -0.186) 14.796 4.079 ( 1.917 8.203 -0.708) 8.454 4.489 ( 3.207 -5.694 3.337) 7.337 4.673 ( 2.487 5.874 -17.371) 18.505 5.209 ( -14.000 -7.579 -2.900) 16.182 5.576 ( 0.156 -9.024 -2.656) 9.408 5.706 ( -2.431 -2.746 2.833) 4.634 6.861 ( 2.992 9.056 -1.920) 9.729 7.008 ( 1.743 -0.686 -2.169) 2.866 7.090 ( 0.959 0.904 0.631) 1.461 7.298 ( -4.733 2.567 9.846) 11.222 7.440 ( 1.656 0.110 11.598) 11.716 8.282 ( -2.302 -11.663 2.222) 12.094 8.560 ( -5.376 -6.847 0.216) 8.708 9.126 ( -4.950 -14.104 -2.489) 15.153 9.910 ( 7.317 2.600 5.835) 9.713 11.061 ( -2.843 -11.833 -8.208) 14.679 11.778 ( -0.782 2.361 -1.795) 3.068 12.330 ( 3.638 10.207 -7.255) 13.041 12.408 ( -2.510 5.154 -5.151) 7.707 13.570 ( -1.471 -8.473 -15.748) 17.943 13.948 ( 1.374 5.929 15.171) 16.346 14.655 ( -3.872 -6.522 20.792) 22.133 22.458 ( -0.010 -0.321 1.179) 1.222 22.905 ( -7.650 -7.915 0.422) 11.016 23.635 ( 13.149 0.935 -2.086) 13.346 24.322 ( 6.092 2.058 -22.663) 23.557 24.947 ( 0.089 3.285 -8.620) 9.225 25.257 ( 1.700 -2.203 2.473) 3.723 25.510 ( -1.648 -3.541 -2.181) 4.473 26.009 ( -10.458 2.381 18.920) 21.749 ======================= Grid point 68 (39/90) ======================= q-point: ( 0.21 -0.08 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.566 ( 29.588 11.207 2.302) 31.723 2.828 ( 16.234 7.922 15.447) 23.768 3.280 ( -6.097 -10.387 6.918) 13.890 3.676 ( -3.657 -24.916 5.823) 25.847 3.978 ( 13.695 8.226 -2.478) 16.167 4.085 ( 3.614 15.104 7.792) 17.376 4.311 ( 1.652 10.704 -0.632) 10.849 4.625 ( -8.803 -3.045 -4.607) 10.391 4.762 ( -0.970 6.412 -0.970) 6.557 4.868 ( -0.481 2.295 -17.569) 17.725 5.329 ( -6.407 -6.035 3.825) 9.597 5.567 ( -7.439 0.725 8.408) 11.250 7.006 ( 1.048 -0.419 -0.925) 1.459 7.021 ( 1.059 0.845 -2.593) 2.926 7.129 ( 0.620 0.354 0.971) 1.205 7.350 ( -3.952 8.134 10.250) 13.669 7.590 ( 4.476 7.953 2.457) 9.451 7.991 ( -10.212 -5.687 3.710) 12.264 8.405 ( 4.585 -2.592 -1.398) 5.449 8.722 ( -6.306 -11.994 1.105) 13.596 10.186 ( 13.655 2.689 2.415) 14.126 10.642 ( -3.350 -17.997 2.462) 18.471 11.914 ( -2.103 9.379 -9.284) 13.363 12.248 ( -9.712 3.496 -0.871) 10.358 12.814 ( 11.882 9.027 -13.247) 19.953 13.297 ( -6.632 -9.185 -14.453) 18.364 14.156 ( 5.035 6.988 15.595) 17.815 14.413 ( -6.124 -6.634 18.189) 20.306 22.489 ( 2.249 1.657 0.580) 2.853 22.634 ( -4.985 -5.428 0.368) 7.379 23.921 ( 14.236 -2.986 -7.233) 16.245 24.339 ( 8.467 -12.370 -2.388) 15.179 25.027 ( -4.019 6.921 -16.524) 18.361 25.287 ( 1.831 1.453 -0.161) 2.343 25.395 ( -2.323 -3.191 -1.436) 4.200 25.880 ( -12.322 8.644 17.107) 22.786 ======================= Grid point 73 (40/90) ======================= q-point: ( 0.34 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.513 ( -0.000 8.875 20.059) 21.935 2.637 ( -0.000 19.156 24.086) 30.775 3.232 ( 0.000 4.722 -9.545) 10.649 3.745 ( -0.000 6.546 5.536) 8.573 3.817 ( -0.000 15.046 1.351) 15.106 3.922 ( -0.000 17.387 14.621) 22.718 4.085 ( -0.000 7.257 9.975) 12.335 4.293 ( 0.000 6.032 -13.857) 15.113 4.623 ( -0.000 -2.134 12.551) 12.731 5.136 ( 0.000 -14.644 -12.925) 19.532 5.627 ( -0.000 -1.346 4.336) 4.540 5.807 ( -0.000 -0.507 4.297) 4.327 6.816 ( -0.000 7.037 -0.204) 7.040 6.822 ( 0.000 0.583 -12.230) 12.244 7.114 ( -0.000 0.904 2.029) 2.221 7.559 ( -0.000 7.822 9.547) 12.342 7.623 ( 0.000 -9.079 5.294) 10.510 8.359 ( 0.000 -10.768 3.216) 11.238 8.617 ( 0.000 -9.211 -1.132) 9.281 9.114 ( 0.000 -10.668 -3.263) 11.156 10.018 ( -0.000 1.589 10.861) 10.977 10.932 ( -0.000 3.796 -5.966) 7.072 11.648 ( 0.000 -7.635 -9.462) 12.158 12.170 ( -0.000 9.665 -1.641) 9.803 12.323 ( 0.000 1.482 -8.508) 8.637 13.249 ( 0.000 -6.442 -16.083) 17.326 14.323 ( -0.000 0.247 19.007) 19.009 15.094 ( -0.000 -5.842 17.196) 18.162 22.498 ( -0.000 -0.851 2.201) 2.360 23.043 ( 0.000 -8.982 3.026) 9.478 23.440 ( -0.000 1.746 -2.024) 2.673 23.770 ( 0.000 12.438 -22.629) 25.822 24.747 ( 0.000 0.652 -9.256) 9.279 25.291 ( 0.000 -3.091 1.509) 3.439 25.469 ( 0.000 -2.434 -2.679) 3.620 26.465 ( -0.000 -1.231 13.985) 14.039 ======================= Grid point 74 (41/90) ======================= q-point: ( 0.34 -0.09 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.034 ( 29.426 7.936 13.467) 33.320 3.004 ( 4.587 11.380 19.643) 23.160 3.386 ( 5.073 -2.529 -9.300) 10.892 3.577 ( 1.736 -12.090 -0.995) 12.255 3.927 ( -2.000 -14.787 1.269) 14.975 4.159 ( 2.932 11.726 -3.210) 12.506 4.397 ( 1.040 14.891 16.427) 22.196 4.482 ( 3.481 7.670 -8.242) 11.784 4.685 ( 0.722 4.543 7.449) 8.755 4.837 ( -5.871 -2.732 -5.262) 8.343 5.520 ( -5.008 -4.467 3.235) 7.450 5.815 ( -2.839 3.397 5.467) 7.035 6.853 ( 2.612 -0.137 -9.060) 9.430 6.943 ( 0.380 3.469 -3.667) 5.062 7.122 ( 1.341 -2.408 -1.049) 2.949 7.557 ( 1.373 3.452 3.020) 4.788 7.696 ( -3.727 7.316 10.245) 13.129 8.224 ( -1.884 -0.670 6.774) 7.063 8.348 ( -2.447 -10.906 -2.439) 11.440 8.869 ( -4.249 -8.632 2.387) 9.913 10.101 ( 5.197 1.491 8.376) 9.969 10.745 ( -1.161 -15.446 3.279) 15.833 11.702 ( -0.171 8.183 -13.545) 15.826 12.307 ( -3.769 1.717 -6.973) 8.110 12.407 ( 5.768 6.133 -7.877) 11.529 13.097 ( -2.526 -5.426 -13.174) 14.470 14.411 ( 2.026 5.648 15.599) 16.713 14.918 ( -5.098 -5.632 18.619) 20.109 22.485 ( 0.493 -0.026 1.814) 1.880 22.773 ( -5.809 -7.806 2.579) 10.066 23.568 ( 7.456 0.054 -5.504) 9.268 23.990 ( 9.473 -1.680 -12.167) 15.511 24.779 ( 0.195 1.669 -11.084) 11.210 25.267 ( 0.764 -0.143 0.600) 0.982 25.400 ( -1.428 -2.472 -1.702) 3.323 26.412 ( -8.891 5.785 12.488) 16.386 ======================= Grid point 75 (42/90) ======================= q-point: ( 0.34 -0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.833 ( 12.783 -12.783 8.288) 19.887 2.855 ( 11.501 -11.501 6.451) 17.497 3.320 ( 4.721 -4.721 22.242) 23.222 3.454 ( 2.862 -2.862 -7.827) 8.811 3.805 ( 8.798 -8.798 -14.486) 19.096 4.358 ( -3.712 3.712 -0.244) 5.255 4.533 ( -1.268 1.268 -6.269) 6.521 4.540 ( -3.316 3.316 -0.628) 4.732 4.616 ( -0.470 0.470 11.375) 11.394 4.991 ( -8.544 8.544 2.011) 12.249 5.338 ( -0.771 0.771 4.606) 4.734 5.818 ( -5.157 5.157 6.684) 9.893 6.895 ( 2.495 -2.495 -6.530) 7.422 6.958 ( 0.337 -0.337 -5.663) 5.683 7.114 ( 1.010 -1.010 -1.643) 2.177 7.624 ( 0.491 -0.491 -2.122) 2.233 7.817 ( -9.267 9.267 13.708) 18.965 8.008 ( 0.256 -0.256 -3.165) 3.185 8.362 ( 0.692 -0.692 6.435) 6.509 8.675 ( 0.430 -0.430 6.082) 6.112 10.232 ( 3.797 -3.797 3.771) 6.562 10.495 ( 7.400 -7.400 8.321) 13.370 11.805 ( -5.398 5.398 -14.067) 16.005 12.273 ( -3.703 3.703 -5.744) 7.772 12.567 ( 4.359 -4.359 -12.800) 14.207 12.985 ( -1.541 1.541 -9.576) 9.820 14.555 ( -0.157 0.157 12.440) 12.442 14.742 ( -2.429 2.429 21.232) 21.508 22.533 ( 0.416 -0.416 0.139) 0.605 22.580 ( 0.701 -0.701 3.385) 3.527 23.656 ( 4.425 -4.425 -9.016) 10.975 24.070 ( 10.747 -10.747 -3.813) 15.669 24.801 ( -1.050 1.050 -12.102) 12.193 25.292 ( 0.082 -0.082 -1.517) 1.522 25.341 ( -0.781 0.781 -0.584) 1.250 26.374 ( -10.314 10.314 11.754) 18.733 ======================= Grid point 81 (43/90) ======================= q-point: ( 0.47 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( -0.000 5.590 14.736) 15.761 2.986 ( 0.000 -0.795 -15.204) 15.224 3.360 ( -0.000 9.478 13.330) 16.356 3.573 ( 0.000 -11.459 -0.110) 11.459 3.947 ( 0.000 -20.010 -0.271) 20.012 4.054 ( -0.000 8.999 -3.072) 9.509 4.176 ( 0.000 2.621 -9.992) 10.330 4.695 ( -0.000 -1.290 5.571) 5.719 4.824 ( -0.000 13.006 3.342) 13.429 5.013 ( -0.000 3.956 16.758) 17.219 5.633 ( 0.000 -2.649 2.132) 3.400 5.910 ( -0.000 3.507 1.745) 3.917 6.621 ( 0.000 0.739 -8.681) 8.712 6.884 ( -0.000 2.263 -2.269) 3.204 7.023 ( 0.000 -4.615 -5.805) 7.416 7.557 ( 0.000 -1.201 -0.484) 1.295 7.895 ( -0.000 3.306 3.514) 4.825 8.357 ( -0.000 2.621 5.975) 6.524 8.379 ( 0.000 -5.146 1.706) 5.422 8.966 ( 0.000 -3.783 2.554) 4.564 10.246 ( -0.000 0.661 8.478) 8.504 10.818 ( 0.000 -12.650 2.715) 12.938 11.461 ( -0.000 8.451 -8.443) 11.946 12.172 ( 0.000 0.517 -7.864) 7.881 12.250 ( 0.000 1.686 -3.640) 4.012 12.916 ( 0.000 -1.997 -6.743) 7.032 14.644 ( -0.000 3.717 8.846) 9.595 15.288 ( -0.000 -2.918 11.694) 12.053 22.525 ( -0.000 -0.623 1.959) 2.055 22.939 ( 0.000 -10.652 6.400) 12.426 23.428 ( 0.000 1.354 -2.293) 2.663 23.574 ( 0.000 5.414 -14.852) 15.808 24.600 ( 0.000 -0.128 -5.765) 5.766 25.270 ( 0.000 -0.654 0.334) 0.734 25.394 ( 0.000 -1.619 -0.240) 1.637 26.694 ( -0.000 4.232 5.977) 7.324 ======================= Grid point 82 (44/90) ======================= q-point: (-0.53 -0.10 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.422 ( 26.064 4.424 10.438) 28.423 3.055 ( 7.441 -0.769 -15.035) 16.793 3.123 ( -2.967 -30.741 9.050) 32.182 3.352 ( 3.526 -13.055 -14.475) 19.809 3.714 ( 0.113 1.689 17.681) 17.762 4.208 ( 0.493 1.772 -15.012) 15.124 4.268 ( 2.662 5.292 -8.597) 10.440 4.603 ( -1.169 -4.996 1.200) 5.269 5.046 ( 1.378 0.647 14.522) 14.602 5.152 ( -2.366 14.433 5.558) 15.646 5.516 ( -5.400 -2.140 3.727) 6.901 5.977 ( -2.148 4.367 1.511) 5.096 6.651 ( 3.373 -1.587 -9.595) 10.294 6.843 ( -3.059 -0.980 -6.078) 6.875 7.032 ( 3.964 -0.676 -1.224) 4.203 7.546 ( 0.290 -0.913 -2.621) 2.790 7.838 ( 2.427 -6.495 -5.043) 8.574 8.312 ( -8.928 7.325 12.114) 16.737 8.524 ( 0.931 8.407 8.093) 11.707 8.858 ( -3.344 -2.575 6.710) 7.927 10.274 ( 1.670 0.221 6.338) 6.558 10.556 ( 2.508 -11.699 5.763) 13.281 11.643 ( -1.455 7.490 -7.956) 11.023 12.167 ( -1.053 0.541 -8.307) 8.391 12.267 ( 3.345 -3.171 -8.093) 9.313 12.892 ( -1.474 1.050 -3.423) 3.872 14.746 ( 0.469 4.071 7.927) 8.924 15.198 ( -4.428 0.152 14.535) 15.196 22.523 ( 0.751 0.277 1.343) 1.564 22.701 ( -1.943 -7.078 5.707) 9.297 23.434 ( 0.104 0.300 -7.466) 7.473 23.743 ( 10.556 -4.636 -6.270) 13.124 24.611 ( 1.143 -0.534 -6.487) 6.608 25.263 ( 0.330 -0.519 -0.433) 0.752 25.367 ( -1.169 0.442 0.655) 1.411 26.738 ( -7.415 8.101 5.799) 12.419 ======================= Grid point 86 (45/90) ======================= q-point: ( 0.47 -0.10 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.546 ( -13.791 13.791 18.182) 26.664 2.851 ( -19.709 19.709 14.146) 31.257 3.324 ( -9.593 9.593 -4.626) 14.333 3.582 ( -6.900 6.900 -11.168) 14.831 3.828 ( 2.386 -2.386 2.194) 4.025 3.853 ( -6.077 6.077 5.382) 10.141 4.186 ( -5.777 5.777 -2.666) 8.594 4.551 ( -8.549 8.549 34.170) 36.246 4.890 ( -3.887 3.887 8.661) 10.259 5.069 ( 12.814 -12.814 -4.575) 18.690 5.545 ( 3.167 -3.167 -2.035) 4.920 5.857 ( 3.487 -3.487 3.951) 6.319 6.631 ( -3.816 3.816 -9.435) 10.869 6.784 ( -3.991 3.991 -0.056) 5.644 7.306 ( 0.451 -0.451 -4.016) 4.066 7.369 ( -0.262 0.262 5.804) 5.816 7.766 ( 1.034 -1.034 0.161) 1.471 8.416 ( 11.155 -11.155 -2.864) 16.033 8.601 ( 4.800 -4.800 0.854) 6.842 9.017 ( 6.624 -6.624 -5.699) 10.965 10.290 ( -2.819 2.819 6.493) 7.619 10.686 ( -4.497 4.497 -0.641) 6.392 11.733 ( 1.283 -1.283 -9.842) 10.008 12.015 ( 2.250 -2.250 -3.186) 4.503 12.203 ( -6.161 6.161 1.384) 8.822 12.993 ( 3.770 -3.770 -10.517) 11.791 14.654 ( 2.427 -2.427 11.829) 12.316 15.253 ( 6.109 -6.109 6.216) 10.644 22.502 ( 0.694 -0.694 1.124) 1.492 22.903 ( 7.228 -7.228 -1.437) 10.323 23.381 ( -10.913 10.913 -9.814) 18.290 23.779 ( -6.056 6.056 -0.367) 8.572 24.714 ( -6.476 6.476 -3.528) 9.814 25.350 ( -0.220 0.220 -4.360) 4.371 25.419 ( 0.282 -0.282 -1.837) 1.880 26.445 ( 13.121 -13.121 9.253) 20.735 ======================= Grid point 88 (46/90) ======================= q-point: (-0.39 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.151 ( 0.000 -1.182 -11.001) 11.065 2.830 ( -0.000 1.680 3.728) 4.089 2.963 ( 0.000 -25.351 -17.383) 30.739 3.384 ( 0.000 -22.421 9.376) 24.303 3.882 ( 0.000 -6.914 -13.927) 15.549 3.923 ( -0.000 8.214 1.974) 8.448 4.105 ( -0.000 3.866 -5.125) 6.419 4.714 ( 0.000 -8.666 8.813) 12.360 4.969 ( 0.000 -3.855 -19.525) 19.902 5.250 ( -0.000 14.498 1.524) 14.578 5.640 ( -0.000 -1.087 2.484) 2.712 5.986 ( -0.000 3.696 -2.060) 4.231 6.460 ( 0.000 -3.108 -4.100) 5.145 6.823 ( 0.000 -1.291 -4.689) 4.864 7.035 ( -0.000 3.929 10.158) 10.892 7.565 ( -0.000 0.104 4.325) 4.326 7.693 ( 0.000 -9.502 -6.277) 11.389 8.607 ( -0.000 9.805 3.175) 10.307 8.642 ( -0.000 9.124 8.471) 12.451 9.029 ( -0.000 1.128 6.941) 7.032 10.336 ( 0.000 -0.039 -0.957) 0.957 10.596 ( 0.000 -12.280 0.909) 12.314 11.578 ( -0.000 7.978 0.828) 8.021 12.069 ( 0.000 -0.721 -1.267) 1.458 12.108 ( 0.000 -4.349 -4.320) 6.130 12.912 ( -0.000 2.453 4.046) 4.732 14.837 ( -0.000 6.738 0.640) 6.769 15.442 ( -0.000 1.337 4.546) 4.738 22.549 ( -0.000 -0.102 0.977) 0.982 22.851 ( 0.000 -12.439 7.670) 14.614 23.404 ( 0.000 0.450 -1.809) 1.864 23.418 ( 0.000 2.315 -8.088) 8.413 24.523 ( 0.000 -1.075 -0.371) 1.137 25.268 ( -0.000 -0.861 1.446) 1.683 25.405 ( -0.000 0.495 1.747) 1.816 26.876 ( -0.000 7.992 -0.397) 8.002 ======================= Grid point 89 (47/90) ======================= q-point: (-0.39 -0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.387 ( 11.836 -11.836 -16.373) 23.415 2.441 ( 14.342 -14.342 -14.570) 24.973 2.954 ( 2.823 -2.823 5.950) 7.166 3.047 ( 6.537 -6.537 7.407) 11.846 3.803 ( 5.928 -5.928 -17.385) 19.301 4.029 ( -5.335 5.335 1.115) 7.627 4.169 ( -1.673 1.673 -8.779) 9.093 4.599 ( 6.718 -6.718 11.020) 14.549 4.911 ( 4.145 -4.145 -25.217) 25.889 5.449 ( -7.741 7.741 2.434) 11.216 5.584 ( -1.666 1.666 3.553) 4.263 6.029 ( -1.835 1.835 -2.515) 3.614 6.433 ( 2.870 -2.870 -4.687) 6.201 6.784 ( -1.278 1.278 -4.945) 5.265 7.151 ( -1.191 1.191 14.398) 14.496 7.460 ( -0.003 0.003 -3.647) 3.647 7.646 ( 5.009 -5.009 1.288) 7.200 8.694 ( -7.016 7.016 6.765) 12.009 8.769 ( -3.555 3.555 3.378) 6.057 9.031 ( -2.064 2.064 11.144) 11.520 10.335 ( 0.098 -0.098 -1.172) 1.180 10.457 ( 5.550 -5.550 -0.076) 7.850 11.667 ( -1.267 1.267 0.165) 1.799 12.047 ( -0.178 0.178 -2.696) 2.707 12.075 ( 2.101 -2.101 -3.171) 4.346 12.938 ( -1.370 1.370 4.624) 5.013 14.927 ( -3.864 3.864 2.724) 6.105 15.444 ( -2.708 2.708 5.512) 6.712 22.544 ( -0.271 0.271 0.478) 0.613 22.699 ( 6.107 -6.107 6.333) 10.709 23.328 ( -3.386 3.386 -5.579) 7.352 23.544 ( 5.976 -5.976 -3.023) 8.976 24.516 ( 1.107 -1.107 -0.745) 1.734 25.256 ( 0.722 -0.722 1.646) 1.937 25.411 ( -0.789 0.789 1.612) 1.961 26.957 ( -6.830 6.830 0.281) 9.664 ======================= Grid point 92 (48/90) ======================= q-point: ( 0.61 -0.11 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.029 ( -4.858 15.086 13.255) 20.661 3.134 ( 3.901 26.650 -9.880) 28.689 3.484 ( -10.104 5.739 5.281) 12.764 3.623 ( -1.502 -2.351 -4.068) 4.933 3.937 ( -18.105 1.229 1.132) 18.182 3.965 ( 0.370 -2.102 1.928) 2.876 4.241 ( 4.029 5.426 0.384) 6.769 4.686 ( 10.961 -7.735 -2.822) 13.710 5.008 ( -1.964 3.093 -3.624) 5.153 5.160 ( -0.697 2.607 8.126) 8.563 5.492 ( -1.116 -3.105 -1.261) 3.532 5.836 ( 2.913 -4.611 0.693) 5.498 6.637 ( -2.479 3.873 2.276) 5.131 6.797 ( -0.599 1.361 -1.608) 2.190 7.157 ( 0.371 5.436 -2.559) 6.020 7.542 ( -4.556 -0.271 3.156) 5.549 7.817 ( 2.936 -1.397 2.257) 3.958 8.120 ( 4.154 -14.456 -4.478) 15.693 8.504 ( 3.466 2.113 -1.120) 4.211 8.852 ( 1.326 -6.644 -1.988) 7.060 10.388 ( -0.751 3.758 0.091) 3.833 10.772 ( -2.688 -4.206 0.216) 4.997 11.542 ( 1.656 6.503 -2.605) 7.198 11.992 ( 0.609 -4.404 1.781) 4.789 12.353 ( -3.538 6.925 1.812) 7.985 12.794 ( 2.136 -3.700 -1.811) 4.640 14.762 ( 0.951 2.071 1.430) 2.690 15.196 ( 2.178 -8.950 -1.780) 9.381 22.514 ( 0.156 -0.276 0.459) 0.558 22.767 ( 1.209 -8.473 -2.369) 8.881 23.450 ( -3.835 9.385 0.643) 10.159 23.849 ( 0.065 3.776 2.124) 4.332 24.831 ( -5.489 16.725 -0.205) 17.604 25.291 ( 0.190 0.717 -1.037) 1.275 25.370 ( -0.435 -1.309 -1.769) 2.243 26.338 ( 7.027 -18.191 1.653) 19.571 ======================= Grid point 95 (49/90) ======================= q-point: (-0.26 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.720 ( 0.000 -2.674 -23.532) 23.683 2.004 ( 0.000 -26.585 -21.829) 34.399 3.024 ( -0.000 2.974 5.578) 6.321 3.208 ( 0.000 -11.540 7.648) 13.844 3.394 ( 0.000 -11.402 -12.866) 17.191 3.953 ( 0.000 1.451 -25.954) 25.994 4.080 ( -0.000 1.193 -0.709) 1.388 4.151 ( 0.000 -6.202 -23.907) 24.699 4.636 ( 0.000 -6.209 -4.328) 7.569 5.571 ( -0.000 9.149 2.560) 9.501 5.668 ( -0.000 -0.102 0.771) 0.777 5.972 ( 0.000 1.557 -4.406) 4.673 6.465 ( -0.000 -2.506 11.904) 12.165 6.663 ( 0.000 -2.555 -6.514) 6.998 7.301 ( -0.000 7.391 -0.447) 7.404 7.440 ( 0.000 -4.230 -4.385) 6.092 7.844 ( -0.000 2.299 21.993) 22.113 8.818 ( -0.000 6.573 0.490) 6.592 8.854 ( -0.000 3.119 0.983) 3.270 9.303 ( -0.000 4.844 11.516) 12.494 10.204 ( 0.000 -0.488 -10.820) 10.831 10.311 ( 0.000 -10.530 -6.884) 12.581 11.692 ( 0.000 -2.075 2.380) 3.157 12.071 ( -0.000 2.305 4.618) 5.161 12.108 ( -0.000 -0.906 6.405) 6.469 13.121 ( -0.000 1.693 12.120) 12.237 14.989 ( -0.000 11.068 -2.699) 11.392 15.481 ( 0.000 2.247 -5.276) 5.735 22.554 ( 0.000 0.208 -0.675) 0.706 22.708 ( 0.000 -13.597 4.210) 14.234 23.363 ( -0.000 1.928 -1.796) 2.635 23.383 ( 0.000 -0.172 -0.374) 0.412 24.554 ( -0.000 -0.982 5.795) 5.878 25.313 ( -0.000 -0.859 5.053) 5.126 25.445 ( -0.000 0.369 0.742) 0.829 26.992 ( -0.000 8.324 -4.932) 9.675 ======================= Grid point 98 (50/90) ======================= q-point: (-0.26 -0.12 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.739 ( 7.887 22.459 -14.655) 27.953 3.208 ( 10.735 15.863 -6.282) 20.158 3.450 ( 3.997 12.048 4.476) 13.459 3.656 ( -2.473 -3.633 -0.281) 4.403 3.922 ( 7.460 2.477 0.922) 7.915 4.003 ( 12.587 0.819 3.550) 13.104 4.281 ( 1.443 5.948 5.106) 7.971 4.710 ( 5.194 5.334 -28.223) 29.189 4.753 ( -14.779 -9.680 3.563) 18.023 4.964 ( 3.695 1.742 -11.718) 12.410 5.504 ( -1.447 -4.206 -0.049) 4.448 5.791 ( -1.883 -4.923 -3.592) 6.378 6.706 ( 3.389 4.548 8.707) 10.391 6.869 ( 2.980 3.828 3.246) 5.837 7.219 ( -4.969 3.840 2.147) 6.637 7.474 ( 7.564 -3.988 -3.821) 9.366 7.746 ( -1.327 -0.458 -3.933) 4.176 8.197 ( -8.651 -12.964 2.325) 15.758 8.498 ( -4.848 0.622 -1.179) 5.028 8.889 ( -5.506 -7.287 1.852) 9.319 10.335 ( 1.382 5.591 -4.923) 7.576 10.774 ( 2.968 -4.295 1.062) 5.327 11.634 ( -6.563 6.515 5.894) 10.966 12.022 ( 2.326 -6.318 4.421) 8.054 12.341 ( 6.411 7.662 0.673) 10.013 12.902 ( -4.742 -4.301 8.931) 10.988 14.642 ( 1.432 1.940 -10.373) 10.650 15.137 ( -4.902 -8.544 -7.502) 12.382 22.500 ( 0.418 -0.361 -0.908) 1.063 22.780 ( -4.887 -8.523 -0.751) 9.853 23.551 ( 4.319 10.353 10.346) 15.260 23.876 ( 4.585 4.711 4.559) 8.000 24.834 ( 3.924 13.393 0.571) 13.968 25.330 ( -1.973 1.659 2.643) 3.692 25.402 ( -2.374 -0.368 1.102) 2.643 26.248 ( -3.885 -18.675 -7.413) 20.464 ======================= Grid point 99 (51/90) ======================= q-point: (-0.26 -0.12 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.227 ( -2.841 2.841 -3.074) 5.058 3.278 ( -1.057 1.057 -9.421) 9.539 3.688 ( -8.777 8.777 -1.187) 12.470 3.745 ( -2.126 2.126 0.551) 3.056 4.018 ( -10.942 10.942 3.710) 15.913 4.072 ( -1.597 1.597 9.096) 9.372 4.341 ( 2.528 -2.528 4.117) 5.453 4.441 ( 9.718 -9.718 1.661) 13.844 4.842 ( -1.728 1.728 -15.839) 16.027 5.004 ( 4.403 -4.403 -19.452) 20.424 5.466 ( -4.079 4.079 -3.745) 6.878 5.690 ( 5.977 -5.977 -3.701) 9.227 6.844 ( -2.405 2.405 8.822) 9.455 6.887 ( -0.674 0.674 7.664) 7.723 7.242 ( -6.510 6.510 -3.086) 9.710 7.606 ( 7.989 -7.989 -3.582) 11.853 7.685 ( -0.679 0.679 -2.353) 2.541 7.860 ( 4.493 -4.493 2.122) 6.699 8.532 ( -3.507 3.507 -1.824) 5.284 8.689 ( 3.478 -3.478 -2.278) 5.421 10.463 ( -4.991 4.991 -1.358) 7.188 10.676 ( 4.020 -4.020 -0.672) 5.725 11.668 ( -6.557 6.557 2.214) 9.533 11.962 ( 6.280 -6.280 4.466) 9.941 12.566 ( -4.840 4.840 6.085) 9.158 12.736 ( 3.468 -3.468 4.664) 6.769 14.768 ( -2.049 2.049 -6.650) 7.254 14.911 ( 4.591 -4.591 -10.126) 12.029 22.535 ( -0.683 0.683 0.318) 1.017 22.601 ( 2.369 -2.369 -2.029) 3.918 23.711 ( -6.867 6.867 8.081) 12.633 23.957 ( 4.233 -4.233 10.030) 11.681 25.181 ( -15.232 15.232 -6.116) 22.393 25.285 ( -0.221 0.221 -0.829) 0.886 25.325 ( -2.073 2.073 2.377) 3.774 25.947 ( 17.035 -17.035 -2.552) 24.225 ======================= Grid point 103 (52/90) ======================= q-point: (-0.13 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( 0.000 -0.000 -27.424) 27.424 1.174 ( 0.000 -0.000 -27.424) 27.424 2.782 ( 0.000 -0.000 -64.157) 64.157 2.908 ( 0.000 -0.000 -13.986) 13.986 3.226 ( -0.000 0.000 4.558) 4.558 3.226 ( -0.000 0.000 4.558) 4.558 4.183 ( -0.000 0.000 10.199) 10.199 4.183 ( -0.000 0.000 10.199) 10.199 4.335 ( 0.000 -0.000 -16.422) 16.422 5.637 ( 0.000 -0.000 -4.304) 4.304 5.637 ( 0.000 -0.000 -4.304) 4.304 5.895 ( 0.000 -0.000 -4.379) 4.379 6.505 ( 0.000 -0.000 -5.490) 5.490 6.785 ( -0.000 0.000 19.076) 19.076 7.328 ( 0.000 -0.000 -3.319) 3.319 7.328 ( 0.000 -0.000 -3.319) 3.319 8.396 ( -0.000 0.000 23.235) 23.235 8.876 ( 0.000 -0.000 -1.144) 1.144 8.876 ( 0.000 -0.000 -1.144) 1.144 9.569 ( -0.000 0.000 8.722) 8.722 9.946 ( 0.000 -0.000 -12.638) 12.638 9.946 ( 0.000 -0.000 -12.638) 12.638 11.683 ( -0.000 0.000 1.090) 1.090 12.255 ( -0.000 0.000 8.254) 8.254 12.255 ( -0.000 0.000 8.254) 8.254 13.456 ( -0.000 0.000 19.349) 19.349 15.137 ( 0.000 -0.000 -0.181) 0.181 15.301 ( 0.000 -0.000 -15.155) 15.155 22.529 ( 0.000 -0.000 -1.945) 1.945 22.529 ( 0.000 -0.000 -1.945) 1.945 23.388 ( -0.000 0.000 1.037) 1.037 23.388 ( -0.000 0.000 1.037) 1.037 24.709 ( -0.000 0.000 10.289) 10.289 25.436 ( 0.000 -0.000 -2.150) 2.150 25.437 ( -0.000 0.000 8.102) 8.102 26.984 ( 0.000 -0.000 -6.545) 6.545 ======================= Grid point 105 (53/90) ======================= q-point: (-0.13 -0.12 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.198 ( 16.897 16.897 -15.993) 28.755 2.576 ( 22.581 22.581 -13.206) 34.558 3.327 ( 11.675 11.675 -9.048) 18.827 3.613 ( 14.633 14.633 -20.438) 29.085 3.741 ( -4.758 -4.758 1.280) 6.849 3.809 ( 8.470 8.470 2.878) 12.319 3.980 ( 10.185 10.185 -12.012) 18.755 4.367 ( 3.705 3.705 12.761) 13.794 4.673 ( 2.646 2.646 -8.959) 9.709 5.136 ( -11.859 -11.859 1.193) 16.813 5.584 ( -4.528 -4.528 2.523) 6.883 5.770 ( -3.642 -3.642 -4.349) 6.741 6.781 ( 5.882 5.882 0.069) 8.318 6.867 ( 2.108 2.108 11.977) 12.343 7.248 ( -0.599 -0.599 -6.077) 6.136 7.281 ( 1.365 1.365 -5.143) 5.493 7.730 ( -5.423 -5.423 -6.355) 9.960 8.432 ( -10.585 -10.585 -0.758) 14.989 8.576 ( -5.198 -5.198 -1.356) 7.475 9.131 ( -8.976 -8.976 5.433) 13.808 10.134 ( 4.937 4.937 -8.211) 10.778 10.776 ( 4.630 4.630 9.402) 11.457 11.915 ( -4.853 -4.853 5.666) 8.900 12.117 ( -3.265 -3.265 6.119) 7.666 12.188 ( 9.150 9.150 1.084) 12.985 13.270 ( -4.874 -4.874 17.068) 18.407 14.325 ( -0.904 -0.904 -20.554) 20.594 15.037 ( -6.235 -6.235 -14.947) 17.354 22.478 ( -0.447 -0.447 -1.196) 1.353 22.899 ( -7.713 -7.713 -0.661) 10.928 23.717 ( 11.739 11.739 22.935) 28.313 23.805 ( 7.989 7.989 1.684) 11.423 24.820 ( 3.527 3.527 7.159) 8.725 25.431 ( 0.303 0.303 -1.019) 1.105 25.451 ( -1.100 -1.100 5.314) 5.537 26.183 ( -12.819 -12.819 -17.120) 24.935 ======================= Grid point 106 (54/90) ======================= q-point: (-0.13 -0.12 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.842 ( 14.280 14.280 -11.034) 23.013 3.308 ( -1.732 -1.732 -11.748) 12.001 3.481 ( 8.459 8.459 -1.143) 12.017 3.866 ( 10.027 10.027 0.711) 14.198 3.955 ( 0.517 0.517 -0.198) 0.757 4.244 ( 8.301 8.301 5.693) 13.048 4.283 ( 9.417 9.417 -24.020) 27.465 4.552 ( 1.895 1.895 12.652) 12.933 4.558 ( -12.882 -12.882 3.571) 18.564 4.670 ( -5.356 -5.356 -10.762) 13.160 5.423 ( -0.630 -0.630 -4.181) 4.275 5.573 ( -5.685 -5.685 -5.763) 9.891 6.968 ( 2.766 2.766 6.778) 7.825 7.014 ( 3.063 3.063 1.802) 4.692 7.271 ( 1.266 1.266 -7.001) 7.226 7.279 ( -0.257 -0.257 -3.524) 3.543 7.670 ( 2.334 2.334 -4.874) 5.887 7.962 ( -11.209 -11.209 -0.228) 15.853 8.494 ( 2.434 2.434 -1.219) 3.652 8.752 ( -8.900 -8.900 1.267) 12.650 10.398 ( 7.836 7.836 -3.347) 11.576 10.718 ( -6.491 -6.491 3.119) 9.695 11.826 ( 1.546 1.546 2.026) 2.981 11.962 ( -4.093 -4.093 4.115) 7.103 12.620 ( 10.660 10.660 8.978) 17.547 13.007 ( -8.058 -8.058 13.862) 17.945 14.456 ( 6.038 6.038 -15.384) 17.594 14.747 ( -7.641 -7.641 -14.529) 18.106 22.498 ( 1.711 1.711 -0.512) 2.473 22.634 ( -5.014 -5.014 -0.314) 7.098 24.038 ( 4.173 4.173 18.225) 19.157 24.058 ( 3.274 3.274 9.320) 10.407 25.056 ( 8.033 8.033 -1.552) 11.465 25.352 ( -4.476 -4.476 -0.438) 6.346 25.473 ( 2.158 2.158 -0.696) 3.130 25.696 ( -9.870 -9.870 -9.753) 17.028 ======================= Grid point 118 (55/90) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( -0.000 15.889 0.000) 15.889 1.331 ( -0.000 30.566 0.000) 30.566 2.291 ( -0.000 50.727 0.000) 50.727 3.069 ( -0.000 17.703 0.000) 17.703 3.516 ( -0.000 10.754 0.000) 10.754 3.728 ( -0.000 17.890 0.000) 17.890 3.778 ( 0.000 -4.811 -0.000) 4.811 4.629 ( 0.000 -5.410 -0.000) 5.410 4.774 ( -0.000 6.592 0.000) 6.592 5.308 ( 0.000 -2.346 -0.000) 2.346 5.753 ( 0.000 -2.275 -0.000) 2.275 6.122 ( 0.000 -16.869 -0.000) 16.869 6.605 ( -0.000 9.918 0.000) 9.918 6.898 ( -0.000 0.065 0.000) 0.065 7.162 ( 0.000 -1.190 -0.000) 1.190 7.175 ( 0.000 -2.343 -0.000) 2.343 7.277 ( -0.000 1.321 0.000) 1.321 8.549 ( 0.000 -13.048 -0.000) 13.048 8.735 ( 0.000 -4.813 -0.000) 4.813 9.492 ( 0.000 -11.867 -0.000) 11.867 9.710 ( -0.000 2.301 0.000) 2.301 11.571 ( -0.000 9.882 0.000) 9.882 11.709 ( 0.000 -24.944 -0.000) 24.944 12.070 ( -0.000 14.495 0.000) 14.495 12.485 ( -0.000 1.565 0.000) 1.565 13.388 ( -0.000 10.720 0.000) 10.720 14.170 ( 0.000 -6.921 -0.000) 6.921 14.448 ( 0.000 -3.306 -0.000) 3.306 22.459 ( 0.000 -0.671 -0.000) 0.671 23.198 ( 0.000 -8.930 -0.000) 8.930 23.453 ( -0.000 1.483 0.000) 1.483 24.697 ( -0.000 15.172 0.000) 15.172 24.823 ( 0.000 -12.239 -0.000) 12.239 25.270 ( -0.000 0.180 0.000) 0.180 25.588 ( 0.000 -1.742 -0.000) 1.742 25.833 ( -0.000 0.512 0.000) 0.512 ======================= Grid point 119 (56/90) ======================= q-point: ( 0.14 -0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 43.593 9.567 0.000) 44.630 2.004 ( 8.160 24.778 0.000) 26.087 3.198 ( 0.668 30.492 0.000) 30.499 3.501 ( 10.024 13.602 0.000) 16.897 3.648 ( -4.613 2.549 -0.000) 5.270 3.872 ( 5.520 13.891 0.000) 14.947 4.087 ( 2.179 6.908 0.000) 7.244 4.462 ( 4.103 -7.340 -0.000) 8.408 4.944 ( -0.471 9.806 0.000) 9.817 5.125 ( -10.871 -4.799 -0.000) 11.883 5.644 ( -3.779 -9.207 -0.000) 9.952 5.709 ( -3.255 -13.715 -0.000) 14.096 6.915 ( 6.429 9.855 0.000) 11.767 6.939 ( 0.990 2.593 0.000) 2.776 7.114 ( -0.854 -2.117 -0.000) 2.283 7.165 ( -2.782 3.896 0.000) 4.787 7.320 ( 1.089 4.015 0.000) 4.160 8.258 ( -2.218 -12.200 -0.000) 12.400 8.557 ( -5.352 -6.134 -0.000) 8.141 9.153 ( -5.171 -15.324 -0.000) 16.173 9.850 ( 8.267 3.004 0.000) 8.795 11.160 ( -3.036 -24.658 -0.000) 24.845 11.782 ( -2.283 13.360 0.000) 13.553 12.426 ( -8.268 1.777 -0.000) 8.457 12.469 ( 8.570 15.079 0.000) 17.344 13.620 ( 5.645 3.169 0.000) 6.474 13.971 ( -4.713 -6.100 -0.000) 7.709 14.341 ( -2.354 -4.584 -0.000) 5.153 22.446 ( 0.283 -0.301 -0.000) 0.413 22.903 ( -7.439 -8.183 -0.000) 11.059 23.655 ( 13.721 1.292 0.000) 13.782 24.611 ( 6.806 -17.437 -0.000) 18.718 25.014 ( -1.001 15.513 0.000) 15.546 25.292 ( 0.949 1.511 0.000) 1.785 25.515 ( -3.795 -1.091 -0.000) 3.948 25.744 ( -8.782 1.189 -0.000) 8.862 ======================= Grid point 120 (57/90) ======================= q-point: ( 0.14 -0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.595 ( 39.089 6.070 0.000) 39.558 2.615 ( 8.782 17.090 0.000) 19.214 3.182 ( -5.990 -7.654 -0.000) 9.719 3.600 ( -3.693 -32.493 -0.000) 32.702 4.005 ( 15.228 7.711 0.000) 17.069 4.028 ( 1.175 19.467 0.000) 19.502 4.320 ( 0.264 12.143 0.000) 12.146 4.694 ( -15.462 -9.232 -0.000) 18.008 4.764 ( 8.289 13.466 0.000) 15.812 5.156 ( 0.624 12.129 0.000) 12.145 5.218 ( -8.687 -13.750 -0.000) 16.264 5.454 ( -9.143 -5.093 -0.000) 10.466 7.001 ( 1.105 1.207 0.000) 1.636 7.045 ( -0.658 -1.440 -0.000) 1.583 7.172 ( 0.413 4.851 0.000) 4.868 7.189 ( -3.254 4.516 0.000) 5.566 7.562 ( 5.524 12.251 0.000) 13.439 7.949 ( -9.956 -7.736 -0.000) 12.609 8.422 ( 4.422 -0.824 0.000) 4.498 8.711 ( -6.337 -14.660 -0.000) 15.971 10.162 ( 15.457 3.674 0.000) 15.888 10.616 ( -3.888 -21.139 -0.000) 21.494 12.019 ( -2.013 13.858 0.000) 14.003 12.249 ( -12.119 1.728 -0.000) 12.241 12.988 ( 13.274 12.748 0.000) 18.404 13.478 ( -6.902 -13.525 -0.000) 15.184 13.977 ( 3.641 5.641 0.000) 6.714 14.174 ( -4.109 -5.125 -0.000) 6.569 22.483 ( 2.556 1.626 0.000) 3.029 22.631 ( -4.824 -5.647 -0.000) 7.427 24.001 ( 18.628 -0.727 0.000) 18.642 24.348 ( 4.706 -20.070 -0.000) 20.614 25.253 ( -1.148 9.799 0.000) 9.866 25.392 ( 0.020 7.561 0.000) 7.561 25.399 ( -5.568 -0.792 -0.000) 5.624 25.569 ( -11.221 2.185 -0.000) 11.432 ======================= Grid point 125 (58/90) ======================= q-point: ( 0.28 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( -0.000 12.219 14.966) 19.321 2.160 ( -0.000 22.452 21.257) 30.919 3.359 ( -0.000 10.213 -3.542) 10.809 3.389 ( -0.000 35.257 18.825) 39.967 3.748 ( 0.000 -4.761 4.314) 6.425 3.807 ( -0.000 17.669 -0.106) 17.669 4.060 ( -0.000 9.831 -0.484) 9.843 4.457 ( 0.000 -8.109 4.181) 9.124 4.643 ( 0.000 6.891 -19.852) 21.014 5.462 ( 0.000 -15.587 -18.679) 24.328 5.471 ( -0.000 -0.280 11.617) 11.620 5.728 ( 0.000 -2.216 3.029) 3.753 6.828 ( -0.000 10.555 -0.801) 10.586 6.987 ( 0.000 0.044 -1.001) 1.002 7.081 ( 0.000 0.370 -1.505) 1.550 7.387 ( -0.000 4.427 6.882) 8.183 7.389 ( -0.000 -3.808 15.737) 16.191 8.302 ( 0.000 -12.311 2.276) 12.519 8.622 ( 0.000 -7.332 0.260) 7.336 9.177 ( 0.000 -14.450 -2.704) 14.701 9.834 ( -0.000 2.369 6.840) 7.239 11.089 ( 0.000 -12.089 -8.359) 14.697 11.789 ( -0.000 2.741 -3.527) 4.467 12.261 ( -0.000 13.618 -7.647) 15.618 12.466 ( 0.000 1.661 -5.218) 5.476 13.580 ( 0.000 -7.724 -12.531) 14.720 13.938 ( -0.000 4.800 13.431) 14.263 14.696 ( -0.000 -6.551 21.554) 22.527 22.459 ( -0.000 -0.858 1.509) 1.736 23.008 ( 0.000 -9.767 0.766) 9.797 23.476 ( -0.000 2.118 -1.413) 2.546 24.249 ( 0.000 2.041 -23.242) 23.331 24.949 ( 0.000 5.334 -9.617) 10.997 25.239 ( 0.000 -1.865 2.107) 2.814 25.527 ( 0.000 -3.568 -2.481) 4.346 26.121 ( -0.000 0.916 19.371) 19.393 ======================= Grid point 126 (59/90) ======================= q-point: ( 0.28 -0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.814 ( 35.785 9.021 7.886) 37.738 2.630 ( 5.579 16.184 15.125) 22.843 3.431 ( -6.134 -11.392 5.163) 13.931 3.647 ( 9.528 -1.880 -4.917) 10.886 3.794 ( -0.832 -16.226 11.701) 20.022 4.048 ( 0.916 17.094 5.192) 17.889 4.241 ( 3.766 16.622 -2.330) 17.202 4.627 ( 3.175 14.225 0.194) 14.577 4.802 ( 0.221 6.177 -15.844) 17.007 4.997 ( -10.195 -11.140 -10.004) 18.114 5.436 ( -2.911 -4.956 5.511) 7.963 5.679 ( -3.326 0.644 7.235) 7.989 6.985 ( 1.024 -1.414 -3.119) 3.574 7.016 ( -0.667 5.147 -3.616) 6.326 7.108 ( 1.457 0.941 0.957) 1.981 7.420 ( -2.635 9.989 9.709) 14.176 7.523 ( 1.974 6.562 5.738) 8.938 8.104 ( -1.046 -4.973 4.536) 6.812 8.401 ( -3.236 -8.842 -2.149) 9.658 8.832 ( -4.074 -14.236 1.257) 14.861 9.962 ( 7.734 2.378 5.095) 9.563 10.691 ( -1.500 -20.540 1.889) 20.682 11.961 ( -2.062 12.105 -10.291) 16.022 12.418 ( -6.389 2.226 -4.254) 7.992 12.606 ( 7.810 9.825 -11.285) 16.878 13.389 ( -2.494 -8.878 -14.374) 17.078 14.079 ( 2.385 6.541 15.190) 16.709 14.517 ( -3.768 -6.811 20.205) 21.653 22.454 ( 1.178 -0.082 1.172) 1.664 22.741 ( -5.033 -8.137 0.825) 9.603 23.650 ( 11.111 0.658 -2.740) 11.463 24.189 ( 5.578 -12.143 -6.753) 14.973 25.095 ( -2.172 8.163 -19.816) 21.542 25.251 ( 1.157 1.998 0.802) 2.445 25.438 ( -1.548 -3.214 -1.751) 3.974 26.096 ( -7.985 5.728 18.567) 21.007 ======================= Grid point 127 (60/90) ======================= q-point: ( 0.28 -0.15 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.703 ( 13.592 -13.592 4.032) 19.640 2.811 ( 15.306 -15.306 -1.294) 21.684 2.930 ( 2.285 -2.285 13.701) 14.077 3.403 ( -0.825 0.825 15.205) 15.250 4.035 ( 5.972 -5.972 -7.708) 11.435 4.115 ( 4.909 -4.909 6.295) 9.372 4.571 ( -7.690 7.690 -4.096) 11.622 4.578 ( -6.458 6.458 -2.465) 9.460 4.878 ( -2.494 2.494 -14.567) 14.988 4.976 ( -5.002 5.002 -0.749) 7.113 5.262 ( -0.765 0.765 1.577) 1.913 5.640 ( -5.216 5.216 11.167) 13.384 6.980 ( 1.354 -1.354 -2.401) 3.071 7.037 ( -0.491 0.491 -1.481) 1.636 7.146 ( -1.250 1.250 -2.929) 3.421 7.502 ( -6.597 6.597 12.706) 15.764 7.721 ( -1.962 1.962 -3.447) 4.425 7.972 ( -4.748 4.748 6.433) 9.299 8.329 ( 6.052 -6.052 -3.263) 9.159 8.554 ( 2.844 -2.844 6.104) 7.310 10.188 ( 5.655 -5.655 0.305) 8.003 10.336 ( 7.806 -7.806 7.131) 13.142 12.095 ( -7.455 7.455 -13.291) 16.965 12.342 ( -5.587 5.587 -0.742) 7.936 12.874 ( 4.155 -4.155 -17.777) 18.723 13.194 ( -0.375 0.375 -9.257) 9.272 14.278 ( 0.030 -0.030 14.148) 14.148 14.299 ( -0.596 0.596 20.756) 20.774 22.528 ( 0.958 -0.958 0.328) 1.394 22.535 ( 1.127 -1.127 1.242) 2.020 23.828 ( 6.527 -6.527 -7.983) 12.204 24.069 ( 11.435 -11.435 3.145) 16.475 25.153 ( -3.720 3.720 -21.078) 21.724 25.323 ( 0.112 -0.112 -1.380) 1.389 25.359 ( -2.110 2.110 -1.616) 3.393 26.067 ( -9.114 9.114 18.747) 22.750 ======================= Grid point 133 (61/90) ======================= q-point: ( 0.41 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( -0.000 8.409 17.214) 19.158 2.965 ( -0.000 12.752 22.096) 25.511 3.294 ( 0.000 1.534 -13.993) 14.077 3.587 ( 0.000 -16.308 0.854) 16.330 3.952 ( 0.000 -17.267 0.372) 17.271 4.124 ( -0.000 14.859 -3.825) 15.343 4.396 ( -0.000 17.340 25.417) 30.769 4.432 ( 0.000 6.955 -15.618) 17.097 4.669 ( -0.000 8.496 8.319) 11.890 4.908 ( 0.000 -6.427 -8.526) 10.677 5.573 ( 0.000 -3.684 4.064) 5.485 5.841 ( -0.000 3.598 5.281) 6.390 6.825 ( 0.000 -0.357 -10.000) 10.007 6.942 ( -0.000 5.328 -3.648) 6.457 7.105 ( 0.000 -2.665 -1.439) 3.029 7.542 ( -0.000 0.722 2.911) 2.999 7.739 ( -0.000 9.323 10.950) 14.382 8.220 ( -0.000 -1.681 6.964) 7.164 8.396 ( 0.000 -11.904 -2.490) 12.161 8.914 ( 0.000 -8.788 2.454) 9.124 10.049 ( -0.000 1.489 9.969) 10.080 10.756 ( 0.000 -16.711 3.135) 17.003 11.704 ( -0.000 9.869 -14.893) 17.866 12.343 ( -0.000 6.400 -6.026) 8.791 12.350 ( 0.000 1.099 -8.877) 8.944 13.122 ( 0.000 -5.464 -13.335) 14.411 14.391 ( -0.000 5.247 15.972) 16.812 14.973 ( -0.000 -5.828 19.220) 20.085 22.481 ( -0.000 -0.859 2.295) 2.450 22.845 ( 0.000 -10.071 3.239) 10.579 23.480 ( -0.000 2.143 -2.613) 3.379 23.885 ( 0.000 -1.029 -15.126) 15.161 24.780 ( 0.000 2.739 -12.690) 12.982 25.259 ( -0.000 0.150 0.792) 0.806 25.415 ( 0.000 -2.424 -1.776) 3.005 26.505 ( -0.000 4.475 12.966) 13.717 ======================= Grid point 134 (62/90) ======================= q-point: ( 0.41 -0.16 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.180 ( 29.102 6.150 12.096) 32.110 2.946 ( -3.218 -30.328 7.201) 31.337 3.227 ( 2.402 2.503 17.546) 17.886 3.403 ( 5.878 -3.389 -9.763) 11.890 3.658 ( 3.131 -10.927 -12.025) 16.547 4.395 ( -1.241 8.785 0.704) 8.900 4.523 ( 0.957 2.620 5.754) 6.395 4.581 ( 1.856 1.830 -1.854) 3.198 4.684 ( -6.159 -0.310 -6.576) 9.015 5.054 ( 0.220 15.291 4.938) 16.071 5.431 ( -5.673 -3.918 4.659) 8.321 5.903 ( -2.823 4.604 6.034) 8.098 6.837 ( 2.591 -1.387 -8.021) 8.542 6.979 ( -2.299 0.203 -6.198) 6.614 7.089 ( 1.785 0.051 -3.258) 3.715 7.604 ( 1.610 1.382 -3.109) 3.764 7.874 ( -0.044 6.696 5.809) 8.864 8.113 ( -6.929 -7.220 3.096) 10.475 8.330 ( 2.285 7.217 10.683) 13.093 8.717 ( -3.073 -6.394 7.375) 10.233 10.127 ( 4.756 0.943 7.429) 8.871 10.421 ( 1.171 -14.289 6.931) 15.925 11.892 ( -2.820 8.840 -15.938) 18.443 12.338 ( -2.476 1.338 -7.804) 8.296 12.463 ( 4.500 -0.558 -11.467) 12.331 13.027 ( -1.740 -1.333 -9.613) 9.860 14.521 ( 1.917 4.332 14.157) 14.929 14.827 ( -4.052 -2.772 21.691) 22.239 22.488 ( 2.178 0.296 1.915) 2.915 22.619 ( -2.491 -7.016 2.763) 7.941 23.570 ( 3.830 0.148 -5.893) 7.030 23.861 ( 7.944 -9.057 -4.782) 12.961 24.829 ( -1.122 2.517 -15.389) 15.634 25.282 ( 0.503 0.628 -1.231) 1.471 25.373 ( -1.542 0.230 -1.210) 1.973 26.551 ( -6.477 7.227 12.890) 16.134 ======================= Grid point 140 (63/90) ======================= q-point: (-0.46 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.129 ( -0.000 4.385 11.060) 11.898 2.967 ( 0.000 -0.887 -15.343) 15.369 3.153 ( 0.000 -31.327 7.878) 32.302 3.322 ( 0.000 -12.126 -12.390) 17.336 3.712 ( -0.000 2.575 18.615) 18.793 4.192 ( 0.000 -0.547 -16.933) 16.941 4.242 ( -0.000 8.642 -8.028) 11.795 4.619 ( 0.000 -5.196 -2.182) 5.636 5.032 ( -0.000 1.230 13.380) 13.436 5.173 ( -0.000 14.615 7.064) 16.232 5.580 ( 0.000 -2.291 3.573) 4.245 5.998 ( -0.000 4.409 1.153) 4.558 6.613 ( 0.000 -1.328 -9.690) 9.781 6.923 ( 0.000 1.823 -5.349) 5.651 6.944 ( 0.000 -2.693 -2.582) 3.731 7.544 ( 0.000 -0.243 -1.023) 1.052 7.814 ( 0.000 -9.130 -5.645) 10.734 8.423 ( -0.000 7.459 12.687) 14.717 8.494 ( -0.000 9.025 8.153) 12.162 8.896 ( -0.000 -3.245 6.669) 7.416 10.258 ( -0.000 0.503 7.789) 7.806 10.531 ( 0.000 -13.038 5.196) 14.036 11.656 ( -0.000 8.623 -8.762) 12.293 12.178 ( 0.000 0.038 -8.621) 8.621 12.233 ( 0.000 -2.519 -7.902) 8.294 12.907 ( 0.000 0.762 -3.533) 3.614 14.740 ( -0.000 4.816 8.747) 9.986 15.247 ( -0.000 -0.921 14.768) 14.797 22.513 ( -0.000 -0.533 2.328) 2.388 22.726 ( 0.000 -9.750 4.953) 10.936 23.457 ( 0.000 1.372 -3.225) 3.505 23.601 ( 0.000 -2.149 -9.678) 9.914 24.602 ( 0.000 0.465 -7.820) 7.833 25.260 ( 0.000 -0.565 -0.406) 0.695 25.380 ( -0.000 0.375 0.510) 0.633 26.816 ( -0.000 6.991 6.354) 9.447 ======================= Grid point 141 (64/90) ======================= q-point: (-0.46 -0.17 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.483 ( 11.604 -11.604 7.225) 17.931 2.504 ( 12.321 -12.321 8.065) 19.201 3.027 ( 3.299 -3.299 -14.154) 14.903 3.114 ( 7.377 -7.377 -14.295) 17.697 3.770 ( -2.277 2.277 23.799) 24.016 4.184 ( 1.944 -1.944 -20.424) 20.608 4.382 ( -3.293 3.293 -11.758) 12.647 4.518 ( 2.281 -2.281 -4.341) 5.408 5.035 ( 0.792 -0.792 13.891) 13.936 5.387 ( -6.683 6.683 3.974) 10.253 5.500 ( -1.480 1.480 5.021) 5.440 6.047 ( -2.282 2.282 0.984) 3.374 6.606 ( 2.453 -2.453 -10.511) 11.069 6.858 ( -2.717 2.717 -4.037) 5.574 7.013 ( 1.758 -1.758 -2.126) 3.272 7.534 ( 0.186 -0.186 -3.921) 3.930 7.694 ( 6.061 -6.061 -4.733) 9.791 8.485 ( -8.030 8.030 13.807) 17.877 8.658 ( -3.271 3.271 7.892) 9.148 8.822 ( 0.579 -0.579 9.940) 9.973 10.273 ( 0.364 -0.364 6.308) 6.329 10.379 ( 5.299 -5.299 7.200) 10.393 11.752 ( -2.959 2.959 -9.109) 10.024 12.174 ( -0.184 0.184 -9.000) 9.003 12.206 ( 2.138 -2.138 -9.344) 9.821 12.917 ( -1.012 1.012 -2.381) 2.778 14.802 ( -1.446 1.446 9.417) 9.637 15.225 ( -2.008 2.008 16.139) 16.387 22.523 ( 0.669 -0.669 1.473) 1.750 22.587 ( 3.399 -3.399 4.870) 6.843 23.450 ( -1.314 1.314 -6.317) 6.584 23.619 ( 6.367 -6.367 -4.077) 9.885 24.611 ( -0.270 0.270 -8.888) 8.896 25.252 ( 0.449 -0.449 -0.931) 1.127 25.387 ( -1.034 1.034 0.544) 1.560 26.886 ( -5.655 5.655 6.904) 10.566 ======================= Grid point 147 (65/90) ======================= q-point: (-0.32 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.128 ( 0.000 -0.935 -15.247) 15.276 2.403 ( 0.000 -25.012 -16.615) 30.028 2.873 ( -0.000 2.235 5.773) 6.191 3.031 ( 0.000 -12.265 7.720) 14.493 3.735 ( 0.000 -6.407 -19.793) 20.804 4.094 ( -0.000 8.286 -0.458) 8.299 4.185 ( 0.000 3.352 -8.818) 9.434 4.520 ( 0.000 -9.671 11.224) 14.816 4.867 ( 0.000 -4.674 -27.151) 27.551 5.512 ( -0.000 9.916 3.270) 10.441 5.624 ( -0.000 -0.485 3.300) 3.335 6.047 ( -0.000 1.963 -2.728) 3.361 6.399 ( 0.000 -2.716 -4.895) 5.598 6.805 ( 0.000 -0.333 -7.660) 7.668 7.152 ( -0.000 7.287 16.617) 18.145 7.527 ( 0.000 -6.171 -4.404) 7.581 7.533 ( 0.000 -3.566 4.477) 5.723 8.779 ( -0.000 6.198 3.708) 7.222 8.792 ( -0.000 5.084 5.854) 7.753 9.056 ( -0.000 1.340 12.647) 12.717 10.335 ( 0.000 -0.035 -1.427) 1.427 10.400 ( 0.000 -6.474 -0.621) 6.503 11.672 ( -0.000 1.435 -1.293) 1.932 12.052 ( 0.000 -0.951 -3.176) 3.316 12.055 ( 0.000 -0.597 -1.872) 1.965 12.952 ( -0.000 1.349 4.779) 4.966 14.967 ( -0.000 5.123 4.591) 6.879 15.476 ( -0.000 1.784 5.820) 6.087 22.547 ( -0.000 -0.080 1.401) 1.403 22.633 ( 0.000 -8.147 3.601) 8.907 23.413 ( 0.000 0.360 -2.615) 2.640 23.428 ( 0.000 -0.640 -4.485) 4.530 24.506 ( 0.000 -0.535 -1.296) 1.402 25.249 ( -0.000 -0.857 1.458) 1.691 25.420 ( -0.000 0.757 1.480) 1.662 27.031 ( -0.000 6.285 1.092) 6.380 ======================= Grid point 151 (66/90) ======================= q-point: ( 0.68 -0.18 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.215 ( -6.529 6.529 4.678) 10.351 3.436 ( 3.239 -3.239 -5.157) 6.898 3.665 ( -7.159 7.159 5.557) 11.549 3.732 ( -10.382 10.382 -3.133) 15.014 3.938 ( -2.021 2.021 3.109) 4.223 3.998 ( -10.041 10.041 -1.711) 14.302 4.306 ( 2.138 -2.138 -0.315) 3.040 4.433 ( 14.191 -14.191 -0.959) 20.092 5.075 ( -2.919 2.919 -3.992) 5.742 5.167 ( 1.473 -1.473 5.310) 5.704 5.515 ( -3.959 3.959 -0.519) 5.623 5.724 ( 5.389 -5.389 0.428) 7.633 6.713 ( -3.275 3.275 1.862) 4.992 6.810 ( 0.816 -0.816 -1.996) 2.306 7.297 ( -7.293 7.293 -2.171) 10.540 7.546 ( -1.036 1.036 5.644) 5.831 7.800 ( 3.128 -3.128 3.345) 5.546 7.820 ( 9.958 -9.958 -7.044) 15.747 8.555 ( -2.550 2.550 0.045) 3.606 8.725 ( 4.822 -4.822 -1.168) 6.918 10.481 ( -4.306 4.306 -0.078) 6.090 10.677 ( 4.221 -4.221 0.282) 5.976 11.672 ( -5.271 5.271 -2.454) 7.848 11.891 ( 4.544 -4.544 1.999) 6.730 12.494 ( -5.869 5.869 1.387) 8.415 12.704 ( 4.388 -4.388 -1.399) 6.362 14.821 ( -3.246 3.246 1.450) 4.815 15.028 ( 6.271 -6.271 -1.482) 8.991 22.526 ( -1.188 1.188 0.614) 1.789 22.635 ( 4.136 -4.136 -1.139) 5.959 23.629 ( -6.935 6.935 -0.520) 9.821 23.841 ( 2.949 -2.949 1.407) 4.401 25.200 ( -14.657 14.657 3.681) 21.052 25.308 ( -0.379 0.379 -1.351) 1.453 25.358 ( -1.881 1.881 -5.076) 5.731 25.950 ( 16.939 -16.939 2.182) 24.055 ======================= Grid point 154 (67/90) ======================= q-point: (-0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( 0.000 -0.000 -24.215) 24.215 1.693 ( 0.000 -0.000 -24.215) 24.215 3.086 ( -0.000 0.000 9.195) 9.195 3.086 ( -0.000 0.000 9.195) 9.195 3.241 ( 0.000 -0.000 -19.104) 19.104 3.961 ( 0.000 -0.000 -52.583) 52.583 4.095 ( 0.000 -0.000 -1.621) 1.621 4.095 ( 0.000 -0.000 -1.621) 1.621 4.566 ( 0.000 -0.000 -3.174) 3.174 5.668 ( -0.000 0.000 0.881) 0.881 5.668 ( -0.000 0.000 0.881) 0.881 5.987 ( 0.000 -0.000 -4.577) 4.577 6.435 ( -0.000 0.000 12.730) 12.730 6.637 ( 0.000 -0.000 -7.569) 7.569 7.397 ( 0.000 -0.000 -3.354) 3.354 7.397 ( 0.000 -0.000 -3.354) 3.354 7.857 ( -0.000 0.000 29.770) 29.770 8.884 ( -0.000 0.000 0.573) 0.573 8.884 ( -0.000 0.000 0.573) 0.573 9.355 ( -0.000 0.000 12.551) 12.551 10.198 ( 0.000 -0.000 -11.135) 11.135 10.198 ( 0.000 -0.000 -11.135) 11.135 11.662 ( -0.000 0.000 0.657) 0.657 12.098 ( -0.000 0.000 6.316) 6.316 12.098 ( -0.000 0.000 6.316) 6.316 13.138 ( -0.000 0.000 12.307) 12.307 15.116 ( -0.000 0.000 2.636) 2.636 15.507 ( 0.000 -0.000 -5.151) 5.151 22.556 ( 0.000 -0.000 -0.545) 0.545 22.556 ( 0.000 -0.000 -0.545) 0.545 23.381 ( 0.000 -0.000 -0.619) 0.619 23.381 ( 0.000 -0.000 -0.619) 0.619 24.544 ( -0.000 0.000 5.719) 5.719 25.302 ( -0.000 0.000 5.083) 5.083 25.450 ( -0.000 0.000 0.495) 0.495 27.086 ( 0.000 -0.000 -3.184) 3.184 ======================= Grid point 157 (68/90) ======================= q-point: (-0.19 -0.19 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.058 ( 11.214 11.214 -10.098) 18.801 3.456 ( -8.125 -8.125 -2.715) 11.807 3.553 ( 13.325 13.325 -5.799) 19.717 3.805 ( 9.675 9.675 3.945) 14.240 3.935 ( 1.608 1.608 1.497) 2.723 4.094 ( 9.861 9.861 7.472) 15.821 4.361 ( -0.470 -0.470 5.722) 5.760 4.477 ( -15.402 -15.402 3.358) 22.040 4.825 ( 4.637 4.637 -25.676) 26.500 4.960 ( -1.178 -1.178 -13.579) 13.681 5.491 ( 2.206 2.206 -2.478) 3.984 5.675 ( -5.240 -5.240 -4.120) 8.479 6.798 ( 4.287 4.287 8.636) 10.552 6.926 ( -0.020 -0.020 6.760) 6.760 7.318 ( 3.778 3.778 -0.310) 5.352 7.416 ( 1.298 1.298 -7.148) 7.379 7.739 ( -0.715 -0.715 -2.712) 2.894 7.929 ( -11.062 -11.062 3.643) 16.063 8.530 ( 2.268 2.268 -2.022) 3.792 8.737 ( -6.730 -6.730 0.366) 9.524 10.458 ( 5.342 5.342 -2.302) 7.898 10.679 ( -4.268 -4.268 0.791) 6.087 11.751 ( 2.658 2.658 4.781) 6.082 11.894 ( -3.589 -3.589 2.147) 5.511 12.506 ( 7.754 7.754 2.754) 11.307 12.792 ( -6.068 -6.068 7.530) 11.416 14.710 ( 4.610 4.610 -9.486) 11.511 14.969 ( -7.322 -7.322 -7.284) 12.661 22.511 ( 1.487 1.487 -0.750) 2.232 22.642 ( -4.994 -4.994 -0.309) 7.069 23.743 ( 6.448 6.448 10.686) 14.048 23.893 ( -0.718 -0.718 6.156) 6.239 25.116 ( 11.341 11.341 -4.060) 16.544 25.336 ( -1.135 -1.135 1.390) 2.123 25.447 ( 2.927 2.927 3.175) 5.217 25.863 ( -14.738 -14.738 -6.505) 21.834 ======================= Grid point 176 (69/90) ======================= q-point: ( 0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( -0.000 14.368 0.000) 14.368 1.918 ( -0.000 26.834 0.000) 26.834 3.190 ( -0.000 33.574 0.000) 33.574 3.392 ( -0.000 12.523 0.000) 12.523 3.699 ( -0.000 0.324 0.000) 0.324 3.810 ( -0.000 18.367 0.000) 18.367 4.065 ( -0.000 8.991 0.000) 8.991 4.421 ( 0.000 -10.463 -0.000) 10.463 4.946 ( -0.000 10.108 0.000) 10.108 5.255 ( 0.000 -2.720 -0.000) 2.720 5.697 ( 0.000 -3.056 -0.000) 3.056 5.718 ( 0.000 -22.192 -0.000) 22.192 6.838 ( -0.000 12.609 0.000) 12.609 6.928 ( -0.000 2.738 0.000) 2.738 7.124 ( 0.000 -2.590 -0.000) 2.590 7.195 ( -0.000 5.128 0.000) 5.128 7.313 ( -0.000 2.218 0.000) 2.218 8.277 ( 0.000 -12.770 -0.000) 12.770 8.618 ( 0.000 -6.661 -0.000) 6.661 9.207 ( 0.000 -15.775 -0.000) 15.775 9.763 ( -0.000 2.787 0.000) 2.787 11.190 ( 0.000 -25.580 -0.000) 25.580 11.811 ( -0.000 13.209 0.000) 13.209 12.378 ( -0.000 15.223 0.000) 15.223 12.519 ( -0.000 1.707 0.000) 1.707 13.555 ( -0.000 4.843 0.000) 4.843 14.020 ( 0.000 -6.818 -0.000) 6.818 14.366 ( 0.000 -4.616 -0.000) 4.616 22.444 ( 0.000 -0.825 -0.000) 0.825 23.002 ( 0.000 -10.143 -0.000) 10.143 23.491 ( -0.000 2.221 0.000) 2.221 24.535 ( 0.000 -15.496 -0.000) 15.496 25.025 ( -0.000 15.975 0.000) 15.975 25.283 ( -0.000 1.598 0.000) 1.598 25.547 ( 0.000 -2.722 -0.000) 2.722 25.846 ( -0.000 1.134 0.000) 1.134 ======================= Grid point 177 (70/90) ======================= q-point: ( 0.21 -0.21 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( 39.471 9.000 0.000) 40.484 2.469 ( 5.155 20.440 0.000) 21.080 3.333 ( -6.060 -5.625 -0.000) 8.268 3.669 ( -2.751 -33.103 -0.000) 33.217 3.708 ( 11.820 7.075 0.000) 13.775 4.015 ( 0.240 20.186 0.000) 20.187 4.268 ( 3.234 18.498 0.000) 18.779 4.627 ( 4.936 14.783 0.000) 15.585 4.996 ( -13.676 -8.311 -0.000) 16.003 5.166 ( -0.605 11.343 0.000) 11.359 5.316 ( -0.678 -14.201 -0.000) 14.217 5.593 ( -4.322 -3.637 -0.000) 5.649 6.983 ( 0.631 1.427 0.000) 1.561 7.058 ( -0.771 -0.828 -0.000) 1.131 7.140 ( 2.315 9.361 0.000) 9.643 7.279 ( -5.091 5.874 0.000) 7.773 7.466 ( 4.177 11.136 0.000) 11.894 8.057 ( -1.123 -7.048 -0.000) 7.137 8.423 ( -3.258 -6.834 -0.000) 7.571 8.820 ( -4.001 -17.064 -0.000) 17.526 9.909 ( 8.738 2.752 0.000) 9.161 10.672 ( -1.691 -22.660 -0.000) 22.723 12.066 ( -2.106 13.949 0.000) 14.107 12.464 ( -8.168 1.858 -0.000) 8.376 12.761 ( 8.313 13.109 0.000) 15.523 13.546 ( -0.336 -9.382 -0.000) 9.388 13.943 ( -0.068 2.678 0.000) 2.679 14.240 ( -2.318 -5.112 -0.000) 5.612 22.442 ( 1.442 -0.081 0.000) 1.444 22.733 ( -4.780 -8.325 -0.000) 9.600 23.678 ( 12.331 1.010 0.000) 12.373 24.255 ( 3.751 -16.983 -0.000) 17.393 25.242 ( 1.190 3.844 0.000) 4.024 25.418 ( -1.597 13.256 0.000) 13.352 25.457 ( -1.384 -4.216 -0.000) 4.438 25.793 ( -8.705 3.286 -0.000) 9.304 ======================= Grid point 178 (71/90) ======================= q-point: ( 0.21 -0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.701 ( -3.463 -30.815 -0.000) 31.009 2.701 ( 30.815 3.463 0.000) 31.009 3.034 ( 1.192 -3.002 0.000) 3.230 3.034 ( 3.002 -1.192 0.000) 3.230 4.102 ( -2.863 -11.246 -0.000) 11.605 4.102 ( 11.246 2.863 0.000) 11.605 4.611 ( -14.899 1.686 -0.000) 14.994 4.611 ( -1.686 14.899 0.000) 14.994 5.008 ( -9.517 -7.121 -0.000) 11.886 5.008 ( 7.121 9.517 0.000) 11.886 5.386 ( -6.377 1.899 0.000) 6.654 5.386 ( -1.899 6.377 0.000) 6.654 7.018 ( -0.090 -0.617 0.000) 0.624 7.018 ( 0.617 0.090 0.000) 0.624 7.274 ( -4.679 4.533 0.000) 6.515 7.274 ( -4.533 4.679 0.000) 6.515 7.827 ( -10.258 -2.943 -0.000) 10.672 7.827 ( 2.943 10.258 0.000) 10.672 8.432 ( 0.049 -10.138 0.000) 10.138 8.432 ( 10.138 -0.049 0.000) 10.138 10.224 ( -1.736 -16.001 -0.000) 16.095 10.224 ( 16.001 1.736 0.000) 16.095 12.291 ( -10.521 4.010 0.000) 11.259 12.291 ( -4.010 10.521 0.000) 11.259 13.206 ( -5.083 -9.364 0.000) 10.654 13.206 ( 9.364 5.083 0.000) 10.654 14.077 ( -3.685 -3.767 -0.000) 5.269 14.077 ( 3.767 3.685 0.000) 5.269 22.524 ( -2.317 -4.774 -0.000) 5.307 22.524 ( 4.774 2.317 0.000) 5.307 23.971 ( 3.570 -14.671 0.000) 15.099 23.971 ( 14.671 -3.570 0.000) 15.099 25.340 ( -1.714 -3.676 -0.000) 4.056 25.340 ( 3.676 1.714 0.000) 4.056 25.642 ( -9.454 7.572 0.000) 12.113 25.642 ( -7.572 9.454 0.000) 12.113 ======================= Grid point 184 (72/90) ======================= q-point: ( 0.35 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( -0.000 10.715 12.223) 16.254 2.574 ( -0.000 17.703 15.111) 23.275 3.508 ( -0.000 4.887 -7.104) 8.622 3.516 ( 0.000 -14.983 6.968) 16.524 3.820 ( 0.000 -20.631 12.896) 24.330 4.039 ( -0.000 17.020 4.377) 17.574 4.196 ( -0.000 19.512 -3.055) 19.750 4.590 ( -0.000 15.948 1.660) 16.034 4.794 ( 0.000 7.486 -19.927) 21.286 5.125 ( 0.000 -15.438 -11.459) 19.226 5.454 ( -0.000 -1.809 8.750) 8.935 5.710 ( -0.000 0.972 6.727) 6.797 6.973 ( 0.000 -1.340 -3.835) 4.062 7.031 ( -0.000 9.044 -5.067) 10.367 7.085 ( -0.000 -0.911 2.384) 2.552 7.446 ( -0.000 8.640 5.234) 10.101 7.507 ( -0.000 7.529 10.975) 13.309 8.104 ( 0.000 -6.245 4.301) 7.583 8.447 ( 0.000 -9.925 -2.071) 10.139 8.875 ( 0.000 -14.684 1.332) 14.744 9.882 ( -0.000 2.303 6.120) 6.539 10.706 ( 0.000 -21.130 1.717) 21.199 11.984 ( -0.000 12.575 -10.749) 16.543 12.497 ( 0.000 1.404 -5.368) 5.549 12.512 ( -0.000 10.412 -10.985) 15.135 13.411 ( 0.000 -8.438 -13.690) 16.082 14.056 ( -0.000 6.158 14.763) 15.996 14.557 ( -0.000 -6.933 21.037) 22.150 22.442 ( -0.000 -0.848 1.456) 1.684 22.802 ( 0.000 -10.125 1.172) 10.193 23.524 ( -0.000 2.556 -1.657) 3.046 24.130 ( 0.000 -10.904 -8.486) 13.817 25.115 ( 0.000 7.273 -19.983) 21.265 25.241 ( -0.000 3.109 0.741) 3.196 25.454 ( 0.000 -3.104 -1.788) 3.582 26.181 ( -0.000 4.487 18.824) 19.351 ======================= Grid point 185 (73/90) ======================= q-point: ( 0.35 -0.22 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.977 ( 34.234 6.802 7.516) 35.703 2.864 ( -3.108 -37.302 5.712) 37.864 2.885 ( 1.994 6.593 6.256) 9.305 3.495 ( -5.294 -2.252 12.205) 13.493 3.767 ( 13.024 1.952 -1.638) 13.270 4.108 ( -0.459 -9.931 1.601) 10.070 4.578 ( 0.486 15.282 -5.679) 16.311 4.817 ( -9.457 0.957 -6.609) 11.577 4.911 ( -0.923 5.231 -8.194) 9.765 4.982 ( 2.165 11.475 -4.326) 12.453 5.345 ( -4.654 -4.180 2.799) 6.853 5.732 ( -3.207 3.855 10.938) 12.033 6.955 ( 1.021 -1.434 -3.878) 4.259 7.049 ( -0.692 -0.386 -0.023) 0.792 7.176 ( -1.578 4.927 -6.894) 8.620 7.623 ( -5.042 7.385 11.884) 14.873 7.684 ( 3.330 9.607 -1.734) 10.315 8.089 ( -2.665 1.794 7.908) 8.535 8.209 ( 2.708 -8.512 -4.104) 9.830 8.569 ( -2.352 -11.066 7.058) 13.334 10.004 ( 7.688 1.739 4.417) 9.035 10.305 ( -0.485 -16.323 4.265) 16.878 12.203 ( -3.238 10.884 -12.568) 16.938 12.459 ( -5.200 1.835 -4.084) 6.862 12.739 ( 6.619 2.457 -16.369) 17.827 13.238 ( -2.157 -5.035 -9.698) 11.138 14.203 ( 2.826 5.335 16.315) 17.396 14.388 ( -3.491 -5.498 20.047) 21.079 22.455 ( 2.762 0.206 1.209) 3.022 22.582 ( -2.223 -7.197 1.098) 7.612 23.664 ( 7.799 0.662 -3.374) 8.523 23.924 ( 3.558 -12.472 -1.685) 13.078 25.176 ( 0.420 0.661 -14.883) 14.904 25.316 ( -0.083 0.602 -2.979) 3.040 25.430 ( -3.054 4.410 -6.715) 8.595 26.226 ( -5.893 6.613 19.310) 21.245 ======================= Grid point 191 (74/90) ======================= q-point: ( 0.48 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.846 ( -0.000 6.538 15.186) 16.534 2.977 ( 0.000 -28.629 7.545) 29.606 3.218 ( -0.000 0.265 21.355) 21.357 3.305 ( 0.000 -0.126 -16.486) 16.487 3.641 ( 0.000 -12.729 -10.441) 16.464 4.410 ( -0.000 12.838 -8.523) 15.410 4.514 ( -0.000 -1.924 31.527) 31.585 4.554 ( 0.000 4.701 -19.070) 19.641 4.753 ( 0.000 -0.358 -9.148) 9.155 5.047 ( -0.000 15.434 6.191) 16.629 5.495 ( 0.000 -3.608 4.934) 6.113 5.931 ( -0.000 4.565 5.746) 7.339 6.808 ( 0.000 -1.289 -8.834) 8.928 7.034 ( 0.000 -3.369 -3.771) 5.057 7.041 ( -0.000 4.722 -6.668) 8.171 7.581 ( -0.000 2.050 -2.410) 3.164 7.878 ( -0.000 0.873 2.148) 2.319 8.197 ( -0.000 -4.030 6.617) 7.747 8.295 ( -0.000 7.630 11.180) 13.535 8.754 ( 0.000 -7.138 7.589) 10.418 10.077 ( -0.000 1.157 9.154) 9.227 10.412 ( 0.000 -15.101 6.058) 16.271 11.919 ( 0.000 9.741 -16.660) 19.299 12.368 ( 0.000 0.633 -9.348) 9.370 12.411 ( 0.000 0.436 -9.908) 9.918 13.045 ( 0.000 -1.941 -9.786) 9.976 14.500 ( -0.000 4.750 14.842) 15.584 14.872 ( -0.000 -3.669 21.921) 22.226 22.465 ( -0.000 -0.692 2.353) 2.452 22.648 ( 0.000 -8.772 2.879) 9.232 23.523 ( -0.000 2.027 -3.181) 3.772 23.779 ( 0.000 -7.619 -7.578) 10.746 24.840 ( 0.000 2.571 -15.773) 15.981 25.277 ( 0.000 0.669 -1.174) 1.351 25.390 ( 0.000 0.365 -1.521) 1.564 26.620 ( -0.000 6.167 13.320) 14.678 ======================= Grid point 192 (75/90) ======================= q-point: (-0.52 -0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.270 ( 12.397 -12.397 11.539) 20.989 2.287 ( 13.063 -13.062 11.181) 21.594 3.269 ( -0.361 0.361 22.729) 22.734 3.355 ( 2.417 -2.417 -15.991) 16.352 3.456 ( 7.262 -7.262 -17.402) 20.207 4.460 ( -1.119 1.119 29.210) 29.253 4.606 ( -1.664 1.664 -20.388) 20.523 4.655 ( -1.896 1.896 -7.059) 7.551 4.661 ( -2.251 2.251 -8.245) 8.839 5.292 ( -5.693 5.693 5.466) 9.732 5.386 ( -1.213 1.213 6.155) 6.390 5.980 ( -2.631 2.631 5.923) 6.995 6.800 ( 1.951 -1.951 -8.215) 8.666 6.979 ( -0.289 0.289 -5.956) 5.970 7.116 ( -1.975 1.975 -6.791) 7.343 7.623 ( -0.293 0.293 -5.203) 5.219 7.817 ( 6.658 -6.658 -7.318) 11.925 8.171 ( -7.627 7.627 16.857) 20.013 8.458 ( -3.071 3.071 11.692) 12.473 8.619 ( 2.279 -2.279 10.507) 10.991 10.129 ( 1.440 -1.440 7.093) 7.380 10.211 ( 5.312 -5.312 8.611) 11.427 12.029 ( -4.265 4.265 -17.906) 18.894 12.362 ( -1.007 1.007 -8.778) 8.893 12.421 ( 2.393 -2.393 -11.864) 12.337 13.024 ( -0.474 0.474 -7.942) 7.971 14.565 ( -0.209 0.209 13.928) 13.931 14.816 ( -1.159 1.159 24.035) 24.091 22.490 ( 1.527 -1.527 1.669) 2.729 22.506 ( 2.317 -2.317 3.155) 4.549 23.570 ( 0.368 -0.368 -5.495) 5.520 23.692 ( 6.223 -6.223 -2.893) 9.263 24.866 ( -1.056 1.056 -15.896) 15.966 25.280 ( 0.397 -0.397 -1.518) 1.618 25.401 ( -1.697 1.697 -2.425) 3.411 26.680 ( -4.848 4.848 13.649) 15.274 ======================= Grid point 198 (76/90) ======================= q-point: (-0.38 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.199 ( -0.000 2.387 8.068) 8.414 2.518 ( 0.000 -26.396 6.424) 27.166 2.954 ( 0.000 -0.330 -14.112) 14.115 3.070 ( 0.000 -10.633 -13.288) 17.019 3.794 ( -0.000 3.461 26.364) 26.590 4.161 ( 0.000 -1.746 -22.492) 22.560 4.397 ( 0.000 5.813 -11.572) 12.950 4.512 ( 0.000 -4.645 -8.892) 10.032 5.026 ( -0.000 -0.702 12.856) 12.875 5.430 ( -0.000 9.528 5.031) 10.775 5.544 ( -0.000 -1.167 4.670) 4.813 6.069 ( -0.000 2.357 0.734) 2.469 6.576 ( 0.000 -1.997 -10.706) 10.891 6.920 ( -0.000 0.174 2.215) 2.222 6.966 ( 0.000 2.337 -8.398) 8.717 7.538 ( 0.000 -0.428 -2.641) 2.676 7.623 ( 0.000 -8.104 -5.369) 9.721 8.592 ( -0.000 7.994 14.062) 16.175 8.661 ( -0.000 6.277 8.216) 10.339 8.826 ( -0.000 -3.816 10.270) 10.956 10.266 ( -0.000 0.273 7.323) 7.328 10.331 ( 0.000 -6.353 6.655) 9.201 11.777 ( 0.000 3.129 -9.780) 10.268 12.176 ( 0.000 -0.127 -9.241) 9.242 12.186 ( 0.000 -1.457 -9.400) 9.512 12.927 ( 0.000 0.876 -2.201) 2.369 14.815 ( -0.000 2.273 10.435) 10.679 15.251 ( -0.000 0.987 16.514) 16.543 22.505 ( -0.000 -0.307 2.557) 2.575 22.563 ( 0.000 -5.826 3.342) 6.716 23.481 ( 0.000 0.873 -3.877) 3.974 23.531 ( 0.000 -3.558 -5.462) 6.519 24.614 ( 0.000 0.548 -9.598) 9.614 25.247 ( 0.000 -0.518 -1.020) 1.144 25.398 ( -0.000 1.019 0.358) 1.080 26.946 ( -0.000 5.058 7.457) 9.011 ======================= Grid point 205 (77/90) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.118 ( 0.000 -0.000 -16.607) 16.607 2.118 ( 0.000 -0.000 -16.607) 16.607 2.900 ( -0.000 0.000 7.109) 7.109 2.900 ( -0.000 0.000 7.109) 7.109 3.662 ( 0.000 -0.000 -22.741) 22.741 4.222 ( 0.000 -0.000 -10.075) 10.075 4.222 ( 0.000 -0.000 -10.075) 10.075 4.375 ( -0.000 0.000 21.355) 21.355 4.815 ( 0.000 -0.000 -30.045) 30.045 5.619 ( -0.000 0.000 3.584) 3.584 5.619 ( -0.000 0.000 3.584) 3.584 6.066 ( 0.000 -0.000 -2.944) 2.944 6.366 ( 0.000 -0.000 -5.237) 5.237 6.804 ( 0.000 -0.000 -9.079) 9.079 7.266 ( -0.000 0.000 26.808) 26.808 7.461 ( 0.000 -0.000 -3.211) 3.211 7.461 ( 0.000 -0.000 -3.211) 3.211 8.843 ( -0.000 0.000 3.780) 3.780 8.843 ( -0.000 0.000 3.780) 3.780 9.072 ( -0.000 0.000 15.662) 15.662 10.335 ( 0.000 -0.000 -1.607) 1.607 10.335 ( 0.000 -0.000 -1.607) 1.607 11.677 ( 0.000 -0.000 -2.772) 2.772 12.048 ( 0.000 -0.000 -2.099) 2.099 12.048 ( 0.000 -0.000 -2.099) 2.099 12.966 ( -0.000 0.000 4.951) 4.951 15.022 ( -0.000 0.000 6.958) 6.958 15.498 ( -0.000 0.000 6.131) 6.131 22.546 ( -0.000 0.000 1.550) 1.550 22.546 ( -0.000 0.000 1.550) 1.550 23.417 ( 0.000 -0.000 -2.904) 2.904 23.417 ( 0.000 -0.000 -2.904) 2.904 24.500 ( 0.000 -0.000 -1.769) 1.769 25.239 ( -0.000 0.000 1.253) 1.253 25.428 ( -0.000 0.000 1.339) 1.339 27.100 ( -0.000 0.000 1.978) 1.978 ======================= Grid point 235 (78/90) ======================= q-point: ( 0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( -0.000 11.920 0.000) 11.920 2.416 ( -0.000 21.703 0.000) 21.703 3.397 ( 0.000 -4.558 -0.000) 4.558 3.578 ( -0.000 6.470 0.000) 6.470 3.701 ( 0.000 -34.180 -0.000) 34.180 4.013 ( -0.000 20.124 0.000) 20.124 4.230 ( -0.000 21.526 0.000) 21.526 4.575 ( -0.000 15.453 0.000) 15.453 5.171 ( -0.000 11.406 0.000) 11.406 5.199 ( 0.000 -2.746 -0.000) 2.746 5.264 ( 0.000 -20.214 -0.000) 20.214 5.635 ( 0.000 -2.889 -0.000) 2.889 6.976 ( -0.000 1.551 0.000) 1.551 7.073 ( 0.000 -2.274 -0.000) 2.274 7.105 ( -0.000 13.275 0.000) 13.275 7.370 ( -0.000 3.512 0.000) 3.512 7.388 ( -0.000 13.342 0.000) 13.342 8.059 ( 0.000 -8.086 -0.000) 8.086 8.468 ( 0.000 -7.881 -0.000) 7.881 8.862 ( 0.000 -17.761 -0.000) 17.761 9.819 ( -0.000 2.680 0.000) 2.680 10.689 ( 0.000 -23.027 -0.000) 23.027 12.089 ( -0.000 13.604 0.000) 13.604 12.552 ( -0.000 1.496 0.000) 1.496 12.672 ( -0.000 13.267 0.000) 13.267 13.540 ( 0.000 -6.507 -0.000) 6.507 13.950 ( -0.000 0.451 0.000) 0.451 14.265 ( 0.000 -5.161 -0.000) 5.161 22.427 ( 0.000 -0.811 -0.000) 0.811 22.791 ( 0.000 -10.257 -0.000) 10.257 23.541 ( -0.000 2.681 0.000) 2.681 24.214 ( 0.000 -15.446 -0.000) 15.446 25.228 ( -0.000 2.597 0.000) 2.597 25.436 ( -0.000 14.335 0.000) 14.335 25.470 ( 0.000 -4.657 -0.000) 4.657 25.886 ( -0.000 2.662 0.000) 2.662 ======================= Grid point 236 (79/90) ======================= q-point: ( 0.29 -0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.899 ( 36.717 6.934 0.000) 37.366 2.745 ( -0.492 -13.105 -0.000) 13.114 2.959 ( 1.388 -14.365 -0.000) 14.432 3.202 ( -7.196 -6.165 -0.000) 9.475 3.816 ( 12.694 3.795 0.000) 13.249 4.142 ( -1.226 -8.516 -0.000) 8.603 4.643 ( -0.723 17.289 0.000) 17.304 4.887 ( -11.386 0.659 -0.000) 11.405 4.899 ( 3.797 11.075 0.000) 11.708 5.136 ( -2.866 -4.977 -0.000) 5.743 5.380 ( -0.308 9.031 0.000) 9.037 5.536 ( -4.847 -1.855 -0.000) 5.190 7.000 ( 0.593 0.450 0.000) 0.744 7.028 ( -0.430 -1.401 -0.000) 1.465 7.340 ( -2.526 9.411 0.000) 9.745 7.391 ( -5.529 5.540 -0.000) 7.827 7.738 ( 3.917 13.807 0.000) 14.352 7.976 ( -1.075 -1.369 -0.000) 1.740 8.287 ( 1.154 -6.213 -0.000) 6.319 8.475 ( -2.067 -16.318 -0.000) 16.448 9.959 ( 8.898 2.094 0.000) 9.141 10.261 ( -1.222 -17.110 -0.000) 17.154 12.331 ( -1.502 11.669 0.000) 11.765 12.499 ( -7.523 1.521 -0.000) 7.675 12.989 ( 7.935 9.070 0.000) 12.051 13.322 ( -3.213 -11.277 -0.000) 11.726 14.014 ( 1.910 3.476 0.000) 3.967 14.141 ( -2.216 -4.370 -0.000) 4.899 22.443 ( 2.950 0.183 0.000) 2.956 22.571 ( -2.073 -7.335 -0.000) 7.622 23.699 ( 9.742 1.066 0.000) 9.800 23.939 ( 1.208 -13.600 -0.000) 13.653 25.275 ( 2.407 0.744 0.000) 2.520 25.363 ( -0.704 -4.554 -0.000) 4.608 25.705 ( -2.219 13.049 0.000) 13.236 25.863 ( -7.840 3.271 -0.000) 8.495 ======================= Grid point 242 (80/90) ======================= q-point: ( 0.42 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( -0.000 7.905 10.607) 13.229 2.858 ( -0.000 8.842 10.216) 13.511 2.901 ( 0.000 -38.298 1.935) 38.347 3.576 ( 0.000 2.087 -9.765) 9.986 3.601 ( -0.000 -2.926 19.932) 20.146 4.113 ( 0.000 -9.282 1.220) 9.361 4.570 ( -0.000 16.425 -6.896) 17.814 4.921 ( -0.000 7.249 3.882) 8.223 4.934 ( 0.000 6.138 -17.777) 18.807 4.939 ( -0.000 5.374 -6.303) 8.283 5.395 ( 0.000 -3.688 4.119) 5.529 5.764 ( -0.000 3.643 10.742) 11.343 6.944 ( 0.000 -1.455 -4.642) 4.865 7.058 ( 0.000 -1.302 1.039) 1.665 7.196 ( -0.000 7.440 -8.929) 11.623 7.638 ( -0.000 8.055 -3.336) 8.718 7.686 ( -0.000 9.500 13.506) 16.513 8.076 ( -0.000 3.642 9.799) 10.454 8.217 ( 0.000 -12.312 -5.401) 13.444 8.599 ( 0.000 -12.099 7.502) 14.235 9.925 ( -0.000 1.792 5.505) 5.789 10.311 ( 0.000 -16.641 3.680) 17.043 12.235 ( -0.000 11.421 -11.835) 16.447 12.522 ( 0.000 0.972 -5.584) 5.668 12.660 ( 0.000 3.634 -15.843) 16.254 13.260 ( 0.000 -5.689 -9.965) 11.475 14.174 ( -0.000 5.149 16.155) 16.956 14.425 ( -0.000 -5.695 20.767) 21.534 22.426 ( -0.000 -0.672 1.401) 1.554 22.607 ( 0.000 -8.651 1.283) 8.745 23.576 ( -0.000 2.401 -1.918) 3.073 23.891 ( 0.000 -11.305 -3.584) 11.859 25.168 ( 0.000 0.076 -12.153) 12.153 25.318 ( 0.000 0.053 -3.947) 3.948 25.462 ( -0.000 5.464 -8.298) 9.936 26.289 ( -0.000 5.697 19.377) 20.197 ======================= Grid point 243 (81/90) ======================= q-point: ( 0.42 -0.29 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.075 ( 14.268 -14.268 7.141) 21.404 2.098 ( 15.392 -15.392 7.395) 22.989 2.968 ( -1.232 1.232 5.146) 5.433 3.520 ( -3.267 3.267 10.151) 11.153 3.754 ( 6.373 -6.373 -11.285) 14.442 3.877 ( 5.783 -5.783 12.708) 15.112 4.820 ( -4.685 4.685 -7.497) 10.005 4.844 ( -4.515 4.515 -8.948) 10.992 4.998 ( -3.813 3.813 -13.692) 14.715 5.174 ( -4.124 4.124 6.164) 8.486 5.288 ( -0.057 0.057 0.167) 0.185 5.803 ( -2.589 2.589 11.802) 12.357 6.929 ( 1.042 -1.042 -4.893) 5.110 7.041 ( 0.280 -0.280 -0.141) 0.421 7.281 ( -5.034 5.034 -9.871) 12.171 7.728 ( -3.248 3.248 -1.313) 4.778 7.858 ( -5.224 5.224 9.779) 12.256 7.981 ( 6.041 -6.041 -8.812) 12.273 8.211 ( -2.050 2.050 12.334) 12.670 8.403 ( 4.291 -4.291 10.972) 12.538 10.018 ( 2.706 -2.706 3.627) 5.273 10.063 ( 4.848 -4.848 5.740) 8.942 12.379 ( -5.835 5.835 -13.462) 15.789 12.498 ( -2.258 2.258 -4.415) 5.449 12.714 ( 3.570 -3.570 -19.286) 19.936 13.192 ( 0.304 -0.304 -6.569) 6.583 14.271 ( 0.258 -0.258 14.407) 14.412 14.319 ( -0.319 0.319 23.148) 23.153 22.461 ( 2.062 -2.060 1.420) 3.242 22.461 ( 1.992 -1.994 1.149) 3.044 23.664 ( 1.885 -1.885 -3.786) 4.630 23.728 ( 5.051 -5.051 -0.680) 7.176 25.169 ( 0.845 -0.845 -11.171) 11.235 25.301 ( 0.703 -0.703 -0.352) 1.055 25.535 ( -4.105 4.105 -13.307) 14.519 26.345 ( -4.494 4.494 19.615) 20.619 ======================= Grid point 250 (82/90) ======================= q-point: (-0.45 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.951 ( -0.000 3.588 14.051) 14.502 2.314 ( 0.000 -28.760 11.147) 30.845 3.269 ( -0.000 1.573 22.343) 22.398 3.299 ( 0.000 -0.381 -17.755) 17.759 3.404 ( 0.000 -9.788 -16.534) 19.214 4.478 ( -0.000 -0.529 34.921) 34.925 4.618 ( 0.000 3.772 -20.074) 20.425 4.629 ( 0.000 6.063 -14.150) 15.395 4.730 ( 0.000 -1.661 -10.055) 10.192 5.315 ( -0.000 9.619 6.430) 11.570 5.436 ( -0.000 -2.010 6.178) 6.497 6.006 ( -0.000 2.542 5.811) 6.343 6.776 ( 0.000 -1.620 -8.715) 8.864 6.985 ( 0.000 -1.394 -4.847) 5.044 7.142 ( 0.000 5.046 -9.330) 10.607 7.617 ( 0.000 1.384 -5.200) 5.381 7.747 ( 0.000 -9.191 -7.038) 11.576 8.271 ( -0.000 7.209 17.020) 18.484 8.455 ( -0.000 6.582 12.021) 13.705 8.617 ( -0.000 -6.289 11.068) 12.730 10.095 ( -0.000 0.631 8.596) 8.619 10.178 ( 0.000 -7.611 7.691) 10.820 12.069 ( 0.000 4.613 -18.973) 19.525 12.376 ( 0.000 0.261 -9.758) 9.762 12.392 ( 0.000 -1.315 -10.653) 10.734 13.031 ( 0.000 0.040 -7.682) 7.682 14.561 ( -0.000 1.199 14.538) 14.587 14.835 ( -0.000 -0.151 24.332) 24.332 22.453 ( -0.000 -0.384 2.380) 2.411 22.503 ( 0.000 -5.135 2.519) 5.720 23.558 ( 0.000 1.251 -3.605) 3.816 23.633 ( 0.000 -5.738 -4.460) 7.267 24.876 ( 0.000 0.944 -15.597) 15.626 25.275 ( 0.000 -0.417 -1.448) 1.506 25.420 ( 0.000 1.817 -3.139) 3.627 26.732 ( -0.000 4.291 13.976) 14.620 ======================= Grid point 257 (83/90) ======================= q-point: (-0.31 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.224 ( -0.000 0.000 6.846) 6.846 2.224 ( -0.000 0.000 6.846) 6.846 2.952 ( 0.000 -0.000 -13.268) 13.268 2.952 ( 0.000 -0.000 -13.268) 13.268 3.831 ( -0.000 0.000 29.846) 29.846 4.140 ( 0.000 -0.000 -24.810) 24.810 4.459 ( 0.000 -0.000 -12.768) 12.768 4.459 ( 0.000 -0.000 -12.768) 12.768 5.018 ( -0.000 0.000 11.680) 11.680 5.532 ( -0.000 0.000 5.078) 5.078 5.532 ( -0.000 0.000 5.078) 5.078 6.093 ( -0.000 0.000 0.557) 0.557 6.551 ( 0.000 -0.000 -11.031) 11.031 6.928 ( -0.000 0.000 4.795) 4.795 6.997 ( 0.000 -0.000 -10.158) 10.158 7.532 ( 0.000 -0.000 -4.040) 4.040 7.532 ( 0.000 -0.000 -4.040) 4.040 8.726 ( -0.000 0.000 7.984) 7.984 8.726 ( -0.000 0.000 7.984) 7.984 8.737 ( -0.000 0.000 17.647) 17.647 10.268 ( -0.000 0.000 7.157) 7.157 10.268 ( -0.000 0.000 7.157) 7.157 11.802 ( 0.000 -0.000 -10.456) 10.456 12.175 ( 0.000 -0.000 -9.485) 9.485 12.175 ( 0.000 -0.000 -9.485) 9.485 12.937 ( 0.000 -0.000 -1.918) 1.918 14.836 ( -0.000 0.000 11.530) 11.530 15.265 ( -0.000 0.000 16.962) 16.962 22.501 ( -0.000 0.000 2.634) 2.634 22.501 ( -0.000 0.000 2.634) 2.634 23.490 ( 0.000 -0.000 -4.112) 4.112 23.490 ( 0.000 -0.000 -4.112) 4.112 24.620 ( 0.000 -0.000 -10.119) 10.119 25.242 ( 0.000 -0.000 -1.156) 1.156 25.410 ( -0.000 0.000 0.146) 0.146 27.001 ( -0.000 0.000 8.010) 8.010 ======================= Grid point 295 (84/90) ======================= q-point: ( 0.36 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( -0.000 8.556 0.000) 8.556 2.745 ( 0.000 -2.884 -0.000) 2.884 2.952 ( 0.000 -23.845 -0.000) 23.845 3.277 ( 0.000 -5.795 -0.000) 5.795 3.676 ( -0.000 3.404 0.000) 3.404 4.155 ( 0.000 -7.694 -0.000) 7.694 4.649 ( -0.000 18.917 0.000) 18.917 4.858 ( -0.000 11.570 0.000) 11.570 5.026 ( 0.000 -1.546 -0.000) 1.546 5.146 ( 0.000 -2.357 -0.000) 2.357 5.384 ( -0.000 8.825 0.000) 8.825 5.584 ( 0.000 -2.020 -0.000) 2.020 6.994 ( -0.000 0.411 0.000) 0.411 7.033 ( 0.000 -1.610 -0.000) 1.610 7.368 ( -0.000 12.297 0.000) 12.297 7.460 ( -0.000 5.431 0.000) 5.431 7.688 ( -0.000 14.699 0.000) 14.699 7.958 ( 0.000 -1.977 -0.000) 1.977 8.301 ( 0.000 -8.375 -0.000) 8.375 8.498 ( 0.000 -17.557 -0.000) 17.557 9.869 ( -0.000 2.063 0.000) 2.063 10.274 ( 0.000 -17.207 -0.000) 17.207 12.347 ( -0.000 11.283 0.000) 11.283 12.579 ( -0.000 1.080 0.000) 1.080 12.905 ( -0.000 9.313 0.000) 9.313 13.351 ( 0.000 -10.334 -0.000) 10.334 13.996 ( -0.000 2.933 0.000) 2.933 14.164 ( 0.000 -4.454 -0.000) 4.454 22.412 ( 0.000 -0.641 -0.000) 0.641 22.595 ( 0.000 -8.705 -0.000) 8.705 23.596 ( -0.000 2.522 0.000) 2.522 23.926 ( 0.000 -12.373 -0.000) 12.373 25.249 ( -0.000 0.449 0.000) 0.449 25.370 ( 0.000 -4.788 -0.000) 4.788 25.728 ( -0.000 12.968 0.000) 12.968 25.945 ( -0.000 2.888 0.000) 2.888 ======================= Grid point 296 (85/90) ======================= q-point: ( 0.36 -0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.009 ( -3.748 -35.223 -0.000) 35.422 2.009 ( 35.223 3.748 0.000) 35.422 3.103 ( -3.900 0.634 0.000) 3.951 3.103 ( -0.634 3.900 0.000) 3.951 3.871 ( -1.705 -13.051 -0.000) 13.162 3.871 ( 13.051 1.705 0.000) 13.162 4.943 ( -10.817 3.254 -0.000) 11.296 4.943 ( -3.254 10.817 0.000) 11.296 5.064 ( -4.278 -1.707 -0.000) 4.606 5.064 ( 1.707 4.278 0.000) 4.606 5.515 ( -2.163 1.547 0.000) 2.659 5.515 ( -1.547 2.163 0.000) 2.659 7.006 ( 0.192 -0.332 0.000) 0.383 7.006 ( 0.332 -0.192 0.000) 0.383 7.512 ( -6.591 6.557 0.000) 9.298 7.512 ( -6.557 6.591 0.000) 9.298 7.962 ( -3.657 1.395 0.000) 3.914 7.962 ( -1.395 3.657 0.000) 3.914 8.189 ( 5.259 -7.518 0.000) 9.175 8.189 ( 7.518 -5.259 0.000) 9.175 9.993 ( -0.990 -8.821 -0.000) 8.876 9.993 ( 8.821 0.990 0.000) 8.876 12.524 ( -6.253 1.448 -0.000) 6.418 12.524 ( -1.448 6.253 0.000) 6.418 13.124 ( -0.367 -3.567 0.000) 3.586 13.124 ( 3.567 0.367 0.000) 3.586 14.071 ( -1.564 -1.939 -0.000) 2.491 14.071 ( 1.939 1.564 0.000) 2.491 22.448 ( -0.257 -4.429 -0.000) 4.436 22.448 ( 4.429 0.257 0.000) 4.436 23.718 ( -0.467 -7.364 -0.000) 7.379 23.718 ( 7.364 0.467 0.000) 7.379 25.285 ( 0.363 -2.140 0.000) 2.171 25.285 ( 2.140 -0.363 0.000) 2.171 25.918 ( -4.994 4.333 0.000) 6.612 25.918 ( -4.333 4.994 0.000) 6.612 ======================= Grid point 303 (86/90) ======================= q-point: ( 0.49 -0.37 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( -0.000 4.191 9.782) 10.642 2.124 ( 0.000 -33.023 7.181) 33.795 2.976 ( -0.000 2.516 4.761) 5.385 3.600 ( -0.000 1.330 12.211) 12.283 3.603 ( 0.000 0.731 -11.581) 11.604 3.852 ( 0.000 -11.968 10.567) 15.966 4.834 ( -0.000 8.776 -9.629) 13.029 4.919 ( 0.000 0.194 -7.997) 7.999 5.051 ( 0.000 5.506 -16.938) 17.811 5.180 ( -0.000 8.439 6.665) 10.753 5.317 ( 0.000 -3.699 3.078) 4.812 5.830 ( -0.000 2.330 11.952) 12.177 6.917 ( 0.000 -1.039 -5.510) 5.608 7.038 ( 0.000 -0.612 -0.191) 0.641 7.346 ( -0.000 7.201 -11.169) 13.289 7.750 ( 0.000 3.384 -8.263) 8.929 7.853 ( -0.000 3.261 4.890) 5.878 7.990 ( 0.000 -6.033 2.239) 6.435 8.198 ( -0.000 6.205 13.148) 14.538 8.384 ( 0.000 -8.970 11.974) 14.961 9.953 ( -0.000 0.971 5.107) 5.199 10.051 ( 0.000 -8.617 4.576) 9.756 12.434 ( -0.000 7.905 -11.916) 14.300 12.537 ( 0.000 0.488 -5.780) 5.800 12.661 ( 0.000 -2.814 -20.001) 20.198 13.193 ( 0.000 -1.303 -6.335) 6.467 14.253 ( -0.000 2.167 15.777) 15.925 14.338 ( -0.000 -2.369 22.261) 22.387 22.415 ( -0.000 -0.370 1.361) 1.410 22.464 ( 0.000 -5.067 1.327) 5.238 23.617 ( -0.000 1.480 -2.128) 2.592 23.702 ( 0.000 -6.683 -2.395) 7.099 25.158 ( 0.000 -0.782 -9.974) 10.004 25.295 ( 0.000 -1.071 -0.287) 1.109 25.578 ( 0.000 4.330 -14.358) 14.996 26.393 ( -0.000 4.007 19.630) 20.035 ======================= Grid point 310 (87/90) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.988 ( -0.000 0.000 13.699) 13.699 1.988 ( -0.000 0.000 13.699) 13.699 3.283 ( -0.000 0.000 22.869) 22.869 3.294 ( 0.000 -0.000 -18.135) 18.135 3.294 ( 0.000 -0.000 -18.135) 18.135 4.479 ( -0.000 0.000 36.544) 36.544 4.642 ( 0.000 -0.000 -25.029) 25.029 4.708 ( 0.000 -0.000 -11.736) 11.736 4.708 ( 0.000 -0.000 -11.736) 11.736 5.415 ( -0.000 0.000 6.661) 6.661 5.415 ( -0.000 0.000 6.661) 6.661 6.032 ( -0.000 0.000 5.793) 5.793 6.756 ( 0.000 -0.000 -9.002) 9.002 6.973 ( 0.000 -0.000 -4.899) 4.899 7.210 ( 0.000 -0.000 -11.139) 11.139 7.632 ( 0.000 -0.000 -6.187) 6.187 7.632 ( 0.000 -0.000 -6.187) 6.187 8.377 ( -0.000 0.000 18.047) 18.047 8.526 ( -0.000 0.000 11.855) 11.855 8.526 ( -0.000 0.000 11.855) 11.855 10.102 ( -0.000 0.000 8.400) 8.400 10.102 ( -0.000 0.000 8.400) 8.400 12.112 ( 0.000 -0.000 -20.484) 20.484 12.379 ( 0.000 -0.000 -9.923) 9.923 12.379 ( 0.000 -0.000 -9.923) 9.923 13.033 ( 0.000 -0.000 -7.220) 7.220 14.569 ( -0.000 0.000 14.874) 14.874 14.839 ( -0.000 0.000 24.907) 24.907 22.449 ( -0.000 0.000 2.388) 2.388 22.449 ( -0.000 0.000 2.388) 2.388 23.571 ( 0.000 -0.000 -3.764) 3.764 23.571 ( 0.000 -0.000 -3.764) 3.764 24.884 ( 0.000 -0.000 -15.142) 15.142 25.270 ( 0.000 -0.000 -1.339) 1.339 25.441 ( 0.000 -0.000 -3.989) 3.989 26.778 ( -0.000 0.000 14.266) 14.266 ======================= Grid point 357 (88/90) ======================= q-point: ( 0.43 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( -0.000 4.473 0.000) 4.473 2.048 ( 0.000 -34.792 -0.000) 34.792 3.071 ( -0.000 8.044 0.000) 8.044 3.184 ( 0.000 -3.053 -0.000) 3.053 3.725 ( -0.000 1.499 0.000) 1.499 3.888 ( 0.000 -13.183 -0.000) 13.183 4.973 ( -0.000 12.145 0.000) 12.145 5.035 ( -0.000 5.706 0.000) 5.706 5.074 ( -0.000 3.016 0.000) 3.016 5.107 ( 0.000 -1.400 -0.000) 1.400 5.512 ( -0.000 3.644 0.000) 3.644 5.554 ( 0.000 -0.964 -0.000) 0.964 6.999 ( -0.000 0.133 0.000) 0.133 7.009 ( 0.000 -0.806 -0.000) 0.806 7.594 ( -0.000 7.535 0.000) 7.535 7.595 ( -0.000 9.592 0.000) 9.592 7.940 ( -0.000 9.192 0.000) 9.192 7.956 ( -0.000 1.022 0.000) 1.022 8.135 ( 0.000 -7.570 -0.000) 7.570 8.165 ( 0.000 -14.603 -0.000) 14.603 9.901 ( -0.000 1.110 0.000) 1.110 10.004 ( 0.000 -8.970 -0.000) 8.970 12.533 ( -0.000 6.556 0.000) 6.556 12.596 ( -0.000 0.561 0.000) 0.561 13.046 ( -0.000 4.450 0.000) 4.450 13.165 ( 0.000 -7.052 -0.000) 7.052 14.047 ( -0.000 1.857 0.000) 1.857 14.092 ( 0.000 -2.492 -0.000) 2.492 22.401 ( 0.000 -0.352 -0.000) 0.352 22.451 ( 0.000 -5.096 -0.000) 5.096 23.639 ( -0.000 1.557 0.000) 1.557 23.726 ( 0.000 -6.877 -0.000) 6.877 25.255 ( -0.000 0.183 0.000) 0.183 25.288 ( 0.000 -2.962 -0.000) 2.962 25.938 ( -0.000 7.248 0.000) 7.248 25.995 ( -0.000 1.798 0.000) 1.798 ======================= Grid point 364 (89/90) ======================= q-point: (-0.44 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.744 ( -0.000 0.000 9.534) 9.534 1.744 ( -0.000 0.000 9.534) 9.534 2.996 ( -0.000 0.000 4.080) 4.080 3.610 ( 0.000 -0.000 -12.226) 12.226 3.610 ( 0.000 -0.000 -12.226) 12.226 3.727 ( -0.000 0.000 35.607) 35.607 4.920 ( 0.000 -0.000 -9.556) 9.556 4.920 ( 0.000 -0.000 -9.556) 9.556 5.126 ( 0.000 -0.000 -22.980) 22.980 5.267 ( -0.000 0.000 8.092) 8.092 5.267 ( -0.000 0.000 8.092) 8.092 5.853 ( -0.000 0.000 12.214) 12.214 6.906 ( 0.000 -0.000 -6.033) 6.033 7.032 ( 0.000 -0.000 -0.553) 0.553 7.445 ( 0.000 -0.000 -12.487) 12.487 7.785 ( 0.000 -0.000 -9.193) 9.193 7.785 ( 0.000 -0.000 -9.193) 9.193 8.027 ( -0.000 0.000 16.746) 16.746 8.268 ( -0.000 0.000 13.403) 13.403 8.268 ( -0.000 0.000 13.403) 13.403 9.963 ( -0.000 0.000 4.971) 4.971 9.963 ( -0.000 0.000 4.971) 4.971 12.542 ( 0.000 -0.000 -5.859) 5.859 12.542 ( 0.000 -0.000 -5.859) 5.859 12.598 ( 0.000 -0.000 -26.915) 26.915 13.183 ( 0.000 -0.000 -5.617) 5.617 14.264 ( -0.000 0.000 14.599) 14.599 14.325 ( -0.000 0.000 23.882) 23.882 22.411 ( -0.000 0.000 1.346) 1.346 22.411 ( -0.000 0.000 1.346) 1.346 23.632 ( 0.000 -0.000 -2.210) 2.210 23.632 ( 0.000 -0.000 -2.210) 2.210 25.148 ( 0.000 -0.000 -9.259) 9.259 25.284 ( -0.000 0.000 0.156) 0.156 25.622 ( 0.000 -0.000 -15.310) 15.310 26.436 ( -0.000 0.000 19.641) 19.641 ======================= Grid point 419 (90/90) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( -0.000 0.000 0.000) 0.000 1.643 ( -0.000 0.000 0.000) 0.000 3.154 ( -0.000 0.000 0.000) 0.000 3.154 ( -0.000 0.000 0.000) 0.000 3.740 ( -0.000 0.000 0.000) 0.000 3.740 ( -0.000 0.000 0.000) 0.000 5.092 ( -0.000 0.000 0.000) 0.000 5.092 ( -0.000 0.000 0.000) 0.000 5.105 ( 0.000 -0.000 -0.000) 0.000 5.105 ( -0.000 0.000 0.000) 0.000 5.544 ( -0.000 0.000 0.000) 0.000 5.544 ( -0.000 0.000 0.000) 0.000 7.000 ( -0.000 0.000 0.000) 0.000 7.000 ( -0.000 0.000 0.000) 0.000 7.714 ( -0.000 0.000 0.000) 0.000 7.714 ( -0.000 0.000 0.000) 0.000 7.971 ( 0.000 -0.000 -0.000) 0.000 7.971 ( -0.000 0.000 0.000) 0.000 8.037 ( 0.000 -0.000 -0.000) 0.000 8.037 ( -0.000 0.000 0.000) 0.000 9.913 ( -0.000 0.000 0.000) 0.000 9.913 ( -0.000 0.000 0.000) 0.000 12.602 ( -0.000 0.000 0.000) 0.000 12.602 ( -0.000 0.000 0.000) 0.000 13.090 ( -0.000 0.000 0.000) 0.000 13.090 ( -0.000 0.000 0.000) 0.000 14.066 ( -0.000 0.000 0.000) 0.000 14.066 ( -0.000 0.000 0.000) 0.000 22.398 ( -0.000 0.000 0.000) 0.000 22.398 ( -0.000 0.000 0.000) 0.000 23.655 ( -0.000 0.000 0.000) 0.000 23.655 ( -0.000 0.000 0.000) 0.000 25.257 ( -0.000 0.000 0.000) 0.000 25.257 ( -0.000 0.000 0.000) 0.000 26.014 ( -0.000 0.000 0.000) 0.000 26.014 ( -0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/28224 10.0 13539.348 13539.348 19095.962 0.000 -0.000 -0.000 3/28224 20.0 2069.465 2069.465 2364.485 0.000 -0.000 -0.000 3/28224 30.0 637.183 637.183 694.542 0.000 -0.000 -0.000 3/28224 40.0 309.923 309.923 332.810 0.000 -0.000 -0.000 3/28224 50.0 184.493 184.493 198.784 0.000 -0.000 -0.000 3/28224 60.0 124.305 124.305 134.998 0.000 -0.000 -0.000 3/28224 70.0 91.111 91.111 99.638 0.000 -0.000 -0.000 3/28224 80.0 70.868 70.868 77.875 0.000 -0.000 -0.000 3/28224 90.0 57.553 57.553 63.433 0.000 -0.000 -0.000 3/28224 100.0 48.268 48.268 53.294 0.000 -0.000 -0.000 3/28224 110.0 41.489 41.489 45.857 0.000 -0.000 -0.000 3/28224 120.0 36.353 36.353 40.209 0.000 -0.000 -0.000 3/28224 130.0 32.343 32.343 35.794 0.000 -0.000 -0.000 3/28224 140.0 29.134 29.134 32.261 0.000 -0.000 -0.000 3/28224 150.0 26.511 26.511 29.376 0.000 -0.000 -0.000 3/28224 160.0 24.330 24.330 26.980 0.000 -0.000 -0.000 3/28224 170.0 22.489 22.489 24.960 0.000 -0.000 -0.000 3/28224 180.0 20.915 20.915 23.236 0.000 -0.000 -0.000 3/28224 190.0 19.553 19.553 21.747 0.000 -0.000 -0.000 3/28224 200.0 18.365 18.365 20.450 0.000 -0.000 -0.000 3/28224 210.0 17.318 17.318 19.308 0.000 -0.000 -0.000 3/28224 220.0 16.388 16.388 18.297 0.000 -0.000 -0.000 3/28224 230.0 15.558 15.558 17.393 0.000 -0.000 -0.000 3/28224 240.0 14.811 14.811 16.582 0.000 -0.000 -0.000 3/28224 250.0 14.136 14.136 15.848 0.000 -0.000 -0.000 3/28224 260.0 13.522 13.522 15.182 0.000 -0.000 -0.000 3/28224 270.0 12.962 12.962 14.574 0.000 -0.000 -0.000 3/28224 280.0 12.448 12.448 14.016 0.000 -0.000 -0.000 3/28224 290.0 11.976 11.976 13.503 0.000 -0.000 -0.000 3/28224 300.0 11.539 11.539 13.029 0.000 -0.000 -0.000 3/28224 310.0 11.135 11.135 12.589 0.000 -0.000 -0.000 3/28224 320.0 10.759 10.759 12.180 0.000 -0.000 -0.000 3/28224 330.0 10.409 10.409 11.799 0.000 -0.000 -0.000 3/28224 340.0 10.082 10.082 11.442 0.000 -0.000 -0.000 3/28224 350.0 9.775 9.775 11.108 0.000 -0.000 -0.000 3/28224 360.0 9.488 9.488 10.794 0.000 -0.000 -0.000 3/28224 370.0 9.217 9.217 10.498 0.000 -0.000 -0.000 3/28224 380.0 8.962 8.962 10.218 0.000 -0.000 -0.000 3/28224 390.0 8.721 8.721 9.954 0.000 -0.000 -0.000 3/28224 400.0 8.493 8.493 9.704 0.000 -0.000 -0.000 3/28224 410.0 8.278 8.278 9.466 0.000 -0.000 -0.000 3/28224 420.0 8.073 8.073 9.241 0.000 -0.000 -0.000 3/28224 430.0 7.878 7.878 9.026 0.000 -0.000 -0.000 3/28224 440.0 7.693 7.693 8.822 0.000 -0.000 -0.000 3/28224 450.0 7.516 7.516 8.626 0.000 -0.000 -0.000 3/28224 460.0 7.348 7.348 8.440 0.000 -0.000 -0.000 3/28224 470.0 7.187 7.187 8.262 0.000 -0.000 -0.000 3/28224 480.0 7.034 7.034 8.091 0.000 -0.000 -0.000 3/28224 490.0 6.886 6.886 7.927 0.000 -0.000 -0.000 3/28224 500.0 6.745 6.745 7.770 0.000 -0.000 -0.000 3/28224 510.0 6.610 6.610 7.620 0.000 -0.000 -0.000 3/28224 520.0 6.480 6.480 7.475 0.000 -0.000 -0.000 3/28224 530.0 6.356 6.356 7.335 0.000 -0.000 -0.000 3/28224 540.0 6.236 6.236 7.201 0.000 -0.000 -0.000 3/28224 550.0 6.120 6.120 7.072 0.000 -0.000 -0.000 3/28224 560.0 6.009 6.009 6.947 0.000 -0.000 -0.000 3/28224 570.0 5.902 5.902 6.827 0.000 -0.000 -0.000 3/28224 580.0 5.799 5.799 6.711 0.000 -0.000 -0.000 3/28224 590.0 5.699 5.699 6.599 0.000 -0.000 -0.000 3/28224 600.0 5.603 5.603 6.490 0.000 -0.000 -0.000 3/28224 610.0 5.510 5.510 6.385 0.000 -0.000 -0.000 3/28224 620.0 5.420 5.420 6.284 0.000 -0.000 -0.000 3/28224 630.0 5.333 5.333 6.185 0.000 -0.000 -0.000 3/28224 640.0 5.249 5.249 6.090 0.000 -0.000 -0.000 3/28224 650.0 5.167 5.167 5.998 0.000 -0.000 -0.000 3/28224 660.0 5.088 5.088 5.908 0.000 -0.000 -0.000 3/28224 670.0 5.011 5.011 5.821 0.000 -0.000 -0.000 3/28224 680.0 4.937 4.937 5.737 0.000 -0.000 -0.000 3/28224 690.0 4.865 4.865 5.655 0.000 -0.000 -0.000 3/28224 700.0 4.795 4.795 5.575 0.000 -0.000 -0.000 3/28224 710.0 4.727 4.727 5.498 0.000 -0.000 -0.000 3/28224 720.0 4.661 4.661 5.422 0.000 -0.000 -0.000 3/28224 730.0 4.596 4.596 5.349 0.000 -0.000 -0.000 3/28224 740.0 4.534 4.534 5.278 0.000 -0.000 -0.000 3/28224 750.0 4.473 4.473 5.208 0.000 -0.000 -0.000 3/28224 760.0 4.414 4.414 5.141 0.000 -0.000 -0.000 3/28224 770.0 4.356 4.356 5.075 0.000 -0.000 -0.000 3/28224 780.0 4.300 4.300 5.011 0.000 -0.000 -0.000 3/28224 790.0 4.245 4.245 4.948 0.000 -0.000 -0.000 3/28224 800.0 4.192 4.192 4.887 0.000 -0.000 -0.000 3/28224 810.0 4.140 4.140 4.828 0.000 -0.000 -0.000 3/28224 820.0 4.089 4.089 4.769 0.000 -0.000 -0.000 3/28224 830.0 4.040 4.040 4.713 0.000 -0.000 -0.000 3/28224 840.0 3.991 3.991 4.657 0.000 -0.000 -0.000 3/28224 850.0 3.944 3.944 4.603 0.000 -0.000 -0.000 3/28224 860.0 3.898 3.898 4.550 0.000 -0.000 -0.000 3/28224 870.0 3.853 3.853 4.499 0.000 -0.000 -0.000 3/28224 880.0 3.809 3.809 4.448 0.000 -0.000 -0.000 3/28224 890.0 3.766 3.766 4.399 0.000 -0.000 -0.000 3/28224 900.0 3.724 3.724 4.350 0.000 -0.000 -0.000 3/28224 910.0 3.683 3.683 4.303 0.000 -0.000 -0.000 3/28224 920.0 3.643 3.643 4.257 0.000 -0.000 -0.000 3/28224 930.0 3.604 3.604 4.212 0.000 -0.000 -0.000 3/28224 940.0 3.565 3.565 4.167 0.000 -0.000 -0.000 3/28224 950.0 3.528 3.528 4.124 0.000 -0.000 -0.000 3/28224 960.0 3.491 3.491 4.082 0.000 -0.000 -0.000 3/28224 970.0 3.455 3.455 4.040 0.000 -0.000 -0.000 3/28224 980.0 3.419 3.419 3.999 0.000 -0.000 -0.000 3/28224 990.0 3.385 3.385 3.959 0.000 -0.000 -0.000 3/28224 1000.0 3.351 3.351 3.920 0.000 -0.000 -0.000 3/28224 Thermal conductivity related properties were written into "kappa-m17112.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:12:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|