----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:11:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.610534710000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.197634089999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.727706739999999 Atomic positions (fractional): *1 Sr 0.32220012430089 0.75000000000000 0.41847929417963 87.620 2 Sr 0.82220012430089 0.75000000000000 0.08152070582037 87.620 3 Sr 0.67779987569911 0.25000000000000 0.58152070582037 87.620 4 Sr 0.17779987569911 0.25000000000000 0.91847929417963 87.620 *5 H 0.22622257188407 0.75000000000000 0.09633041751735 1.008 6 H 0.72622257188407 0.75000000000000 0.40366958248265 1.008 7 H 0.77377742811593 0.25000000000000 0.90366958248265 1.008 8 H 0.27377742811593 0.25000000000000 0.59633041751735 1.008 *9 I 0.47128256400223 0.25000000000000 0.17798744441871 126.904 10 I 0.97128256400223 0.25000000000000 0.32201255558129 126.904 11 I 0.52871743599777 0.75000000000000 0.82201255558129 126.904 12 I 0.02871743599777 0.75000000000000 0.67798744441871 126.904 *13 O 0.13487755203114 0.75000000000000 0.03192685690747 15.999 14 O 0.63487755203114 0.75000000000000 0.46807314309253 15.999 15 O 0.86512244796886 0.25000000000000 0.96807314309253 15.999 16 O 0.36512244796886 0.25000000000000 0.53192685690747 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.610534710000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.197634089999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.727706739999999 Atomic positions (fractional): *1 Sr 0.32220012430089 0.75000000000000 0.41847929417963 87.620 > 1 2 Sr 0.82220012430089 0.75000000000000 0.08152070582037 87.620 > 2 3 Sr 0.67779987569911 0.25000000000000 0.58152070582037 87.620 > 3 4 Sr 0.17779987569911 0.25000000000000 0.91847929417963 87.620 > 4 *5 H 0.22622257188407 0.75000000000000 0.09633041751735 1.008 > 5 6 H 0.72622257188407 0.75000000000000 0.40366958248265 1.008 > 6 7 H 0.77377742811593 0.25000000000000 0.90366958248265 1.008 > 7 8 H 0.27377742811593 0.25000000000000 0.59633041751735 1.008 > 8 *9 I 0.47128256400223 0.25000000000000 0.17798744441871 126.904 > 9 10 I 0.97128256400223 0.25000000000000 0.32201255558129 126.904 > 10 11 I 0.52871743599777 0.75000000000000 0.82201255558129 126.904 > 11 12 I 0.02871743599777 0.75000000000000 0.67798744441871 126.904 > 12 *13 O 0.13487755203114 0.75000000000000 0.03192685690747 15.999 > 13 14 O 0.63487755203114 0.75000000000000 0.46807314309253 15.999 > 14 15 O 0.86512244796886 0.25000000000000 0.96807314309253 15.999 > 15 16 O 0.36512244796886 0.25000000000000 0.53192685690747 15.999 > 16 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.221069419999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.592902269999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.727706739999999 Atomic positions (fractional): *1 Sr 0.16110006215044 0.25000000000000 0.41847929417963 87.620 > 1 2 Sr 0.66110006215044 0.25000000000000 0.41847929417963 87.620 > 1 3 Sr 0.16110006215044 0.58333333333333 0.41847929417963 87.620 > 1 4 Sr 0.66110006215044 0.58333333333333 0.41847929417963 87.620 > 1 5 Sr 0.16110006215044 0.91666666666667 0.41847929417963 87.620 > 1 6 Sr 0.66110006215044 0.91666666666667 0.41847929417963 87.620 > 1 7 Sr 0.41110006215044 0.25000000000000 0.08152070582037 87.620 > 2 8 Sr 0.91110006215044 0.25000000000000 0.08152070582037 87.620 > 2 9 Sr 0.41110006215044 0.58333333333333 0.08152070582037 87.620 > 2 10 Sr 0.91110006215044 0.58333333333333 0.08152070582037 87.620 > 2 11 Sr 0.41110006215044 0.91666666666667 0.08152070582037 87.620 > 2 12 Sr 0.91110006215044 0.91666666666667 0.08152070582037 87.620 > 2 13 Sr 0.33889993784956 0.08333333333333 0.58152070582037 87.620 > 3 14 Sr 0.83889993784956 0.08333333333333 0.58152070582037 87.620 > 3 15 Sr 0.33889993784956 0.41666666666667 0.58152070582037 87.620 > 3 16 Sr 0.83889993784956 0.41666666666667 0.58152070582037 87.620 > 3 17 Sr 0.33889993784956 0.75000000000000 0.58152070582037 87.620 > 3 18 Sr 0.83889993784956 0.75000000000000 0.58152070582037 87.620 > 3 19 Sr 0.08889993784956 0.08333333333333 0.91847929417963 87.620 > 4 20 Sr 0.58889993784956 0.08333333333333 0.91847929417963 87.620 > 4 21 Sr 0.08889993784956 0.41666666666667 0.91847929417963 87.620 > 4 22 Sr 0.58889993784956 0.41666666666667 0.91847929417963 87.620 > 4 23 Sr 0.08889993784956 0.75000000000000 0.91847929417963 87.620 > 4 24 Sr 0.58889993784956 0.75000000000000 0.91847929417963 87.620 > 4 *25 H 0.11311128594203 0.25000000000000 0.09633041751735 1.008 > 5 26 H 0.61311128594203 0.25000000000000 0.09633041751735 1.008 > 5 27 H 0.11311128594203 0.58333333333333 0.09633041751735 1.008 > 5 28 H 0.61311128594203 0.58333333333333 0.09633041751735 1.008 > 5 29 H 0.11311128594203 0.91666666666667 0.09633041751735 1.008 > 5 30 H 0.61311128594203 0.91666666666667 0.09633041751735 1.008 > 5 31 H 0.36311128594203 0.25000000000000 0.40366958248265 1.008 > 6 32 H 0.86311128594203 0.25000000000000 0.40366958248265 1.008 > 6 33 H 0.36311128594203 0.58333333333333 0.40366958248265 1.008 > 6 34 H 0.86311128594203 0.58333333333333 0.40366958248265 1.008 > 6 35 H 0.36311128594203 0.91666666666667 0.40366958248265 1.008 > 6 36 H 0.86311128594203 0.91666666666667 0.40366958248265 1.008 > 6 37 H 0.38688871405797 0.08333333333333 0.90366958248265 1.008 > 7 38 H 0.88688871405797 0.08333333333333 0.90366958248265 1.008 > 7 39 H 0.38688871405797 0.41666666666667 0.90366958248265 1.008 > 7 40 H 0.88688871405797 0.41666666666667 0.90366958248265 1.008 > 7 41 H 0.38688871405797 0.75000000000000 0.90366958248265 1.008 > 7 42 H 0.88688871405797 0.75000000000000 0.90366958248265 1.008 > 7 43 H 0.13688871405797 0.08333333333333 0.59633041751735 1.008 > 8 44 H 0.63688871405797 0.08333333333333 0.59633041751735 1.008 > 8 45 H 0.13688871405797 0.41666666666667 0.59633041751735 1.008 > 8 46 H 0.63688871405797 0.41666666666667 0.59633041751735 1.008 > 8 47 H 0.13688871405797 0.75000000000000 0.59633041751735 1.008 > 8 48 H 0.63688871405797 0.75000000000000 0.59633041751735 1.008 > 8 *49 I 0.23564128200111 0.08333333333333 0.17798744441871 126.904 > 9 50 I 0.73564128200111 0.08333333333333 0.17798744441871 126.904 > 9 51 I 0.23564128200111 0.41666666666667 0.17798744441871 126.904 > 9 52 I 0.73564128200111 0.41666666666667 0.17798744441871 126.904 > 9 53 I 0.23564128200111 0.75000000000000 0.17798744441871 126.904 > 9 54 I 0.73564128200111 0.75000000000000 0.17798744441871 126.904 > 9 55 I 0.48564128200111 0.08333333333333 0.32201255558129 126.904 > 10 56 I 0.98564128200111 0.08333333333333 0.32201255558129 126.904 > 10 57 I 0.48564128200111 0.41666666666667 0.32201255558129 126.904 > 10 58 I 0.98564128200111 0.41666666666667 0.32201255558129 126.904 > 10 59 I 0.48564128200111 0.75000000000000 0.32201255558129 126.904 > 10 60 I 0.98564128200111 0.75000000000000 0.32201255558129 126.904 > 10 61 I 0.26435871799889 0.25000000000000 0.82201255558129 126.904 > 11 62 I 0.76435871799889 0.25000000000000 0.82201255558129 126.904 > 11 63 I 0.26435871799889 0.58333333333333 0.82201255558129 126.904 > 11 64 I 0.76435871799889 0.58333333333333 0.82201255558129 126.904 > 11 65 I 0.26435871799889 0.91666666666667 0.82201255558129 126.904 > 11 66 I 0.76435871799889 0.91666666666667 0.82201255558129 126.904 > 11 67 I 0.01435871799889 0.25000000000000 0.67798744441871 126.904 > 12 68 I 0.51435871799889 0.25000000000000 0.67798744441871 126.904 > 12 69 I 0.01435871799889 0.58333333333333 0.67798744441871 126.904 > 12 70 I 0.51435871799889 0.58333333333333 0.67798744441871 126.904 > 12 71 I 0.01435871799889 0.91666666666667 0.67798744441871 126.904 > 12 72 I 0.51435871799889 0.91666666666667 0.67798744441871 126.904 > 12 *73 O 0.06743877601557 0.25000000000000 0.03192685690747 15.999 > 13 74 O 0.56743877601557 0.25000000000000 0.03192685690747 15.999 > 13 75 O 0.06743877601557 0.58333333333333 0.03192685690747 15.999 > 13 76 O 0.56743877601557 0.58333333333333 0.03192685690747 15.999 > 13 77 O 0.06743877601557 0.91666666666667 0.03192685690747 15.999 > 13 78 O 0.56743877601557 0.91666666666667 0.03192685690747 15.999 > 13 79 O 0.31743877601557 0.25000000000000 0.46807314309253 15.999 > 14 80 O 0.81743877601557 0.25000000000000 0.46807314309253 15.999 > 14 81 O 0.31743877601557 0.58333333333333 0.46807314309253 15.999 > 14 82 O 0.81743877601557 0.58333333333333 0.46807314309253 15.999 > 14 83 O 0.31743877601557 0.91666666666667 0.46807314309253 15.999 > 14 84 O 0.81743877601557 0.91666666666667 0.46807314309253 15.999 > 14 85 O 0.43256122398443 0.08333333333333 0.96807314309253 15.999 > 15 86 O 0.93256122398443 0.08333333333333 0.96807314309253 15.999 > 15 87 O 0.43256122398443 0.41666666666667 0.96807314309253 15.999 > 15 88 O 0.93256122398443 0.41666666666667 0.96807314309253 15.999 > 15 89 O 0.43256122398443 0.75000000000000 0.96807314309253 15.999 > 15 90 O 0.93256122398443 0.75000000000000 0.96807314309253 15.999 > 15 91 O 0.18256122398443 0.08333333333333 0.53192685690747 15.999 > 16 92 O 0.68256122398443 0.08333333333333 0.53192685690747 15.999 > 16 93 O 0.18256122398443 0.41666666666667 0.53192685690747 15.999 > 16 94 O 0.68256122398443 0.41666666666667 0.53192685690747 15.999 > 16 95 O 0.18256122398443 0.75000000000000 0.53192685690747 15.999 > 16 96 O 0.68256122398443 0.75000000000000 0.53192685690747 15.999 > 16 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7862280 0.0000000 0.0000000 0.0000000 4.0270148 0.0000000 0.0000000 0.0000000 3.6243586 -------------------------- Born effective charges -------------------------- 1 Sr 2.6009837 0.0000000 -0.0541900 0.0000000 2.7285513 0.0000000 -0.0476278 0.0000000 2.4340163 2 Sr 2.6009837 0.0000000 0.0541900 0.0000000 2.7285513 0.0000000 0.0476278 0.0000000 2.4340163 3 Sr 2.6009837 0.0000000 -0.0541900 0.0000000 2.7285513 0.0000000 -0.0476278 0.0000000 2.4340163 4 Sr 2.6009837 0.0000000 0.0541900 0.0000000 2.7285513 0.0000000 0.0476278 0.0000000 2.4340163 5 H 0.4503677 0.0000000 0.0140022 0.0000000 0.6279465 0.0000000 -0.0063991 0.0000000 0.2579375 6 H 0.4503677 0.0000000 -0.0140022 0.0000000 0.6279465 0.0000000 0.0063991 0.0000000 0.2579375 7 H 0.4503677 0.0000000 0.0140022 0.0000000 0.6279465 0.0000000 -0.0063991 0.0000000 0.2579375 8 H 0.4503677 0.0000000 -0.0140022 0.0000000 0.6279465 0.0000000 0.0063991 0.0000000 0.2579375 9 I -1.1789335 0.0000000 0.1146309 0.0000000 -1.3877901 0.0000000 0.1008749 0.0000000 -1.1282351 10 I -1.1789335 0.0000000 -0.1146309 0.0000000 -1.3877901 0.0000000 -0.1008749 0.0000000 -1.1282351 11 I -1.1789335 0.0000000 0.1146309 0.0000000 -1.3877901 0.0000000 0.1008749 0.0000000 -1.1282351 12 I -1.1789335 0.0000000 -0.1146309 0.0000000 -1.3877901 0.0000000 -0.1008749 0.0000000 -1.1282351 13 O -1.8724179 0.0000000 0.1768353 0.0000000 -1.9687076 0.0000000 0.1953846 0.0000000 -1.5637187 14 O -1.8724179 0.0000000 -0.1768353 0.0000000 -1.9687076 0.0000000 -0.1953846 0.0000000 -1.5637187 15 O -1.8724179 0.0000000 0.1768353 0.0000000 -1.9687076 0.0000000 0.1953846 0.0000000 -1.5637187 16 O -1.8724179 0.0000000 -0.1768353 0.0000000 -1.9687076 0.0000000 -0.1953846 0.0000000 -1.5637187 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 7248/7248 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 968 Number of blocks in projector: 968 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 152 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 152 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 152 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 128 Use standard eigh solver. Tree of FC basis block matrices: - (968, 948), data: False |-- (128, 128), data: True |-- (128, 128), data: True |-- (152, 148), data: True |-- (152, 148), data: True |-- (152, 148), data: True |-- (256, 248), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 240 - Time: 0.851 Solver_block: 200 / 240 - Time: 0.848 Solver_block: 240 / 240 - Time: 0.404 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.121 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 7248/7248 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 968 Number of blocks in projector: 968 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 152 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 152 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 152 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 128 Use standard eigh solver. Tree of FC basis block matrices: - (968, 948), data: False |-- (128, 128), data: True |-- (128, 128), data: True |-- (152, 148), data: True |-- (152, 148), data: True |-- (152, 148), data: True |-- (256, 248), 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 21:11:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:11:30]------------------------- 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): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.610534710000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.197634089999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.727706739999999 Atomic positions (fractional): 1 Sr 0.32220012430089 0.75000000000000 0.41847929417963 87.620 2 Sr 0.82220012430089 0.75000000000000 0.08152070582037 87.620 3 Sr 0.67779987569911 0.25000000000000 0.58152070582037 87.620 4 Sr 0.17779987569911 0.25000000000000 0.91847929417963 87.620 5 H 0.22622257188407 0.75000000000000 0.09633041751735 1.008 6 H 0.72622257188407 0.75000000000000 0.40366958248265 1.008 7 H 0.77377742811593 0.25000000000000 0.90366958248265 1.008 8 H 0.27377742811593 0.25000000000000 0.59633041751735 1.008 9 I 0.47128256400223 0.25000000000000 0.17798744441871 126.904 10 I 0.97128256400223 0.25000000000000 0.32201255558129 126.904 11 I 0.52871743599777 0.75000000000000 0.82201255558129 126.904 12 I 0.02871743599777 0.75000000000000 0.67798744441871 126.904 13 O 0.13487755203114 0.75000000000000 0.03192685690747 15.999 14 O 0.63487755203114 0.75000000000000 0.46807314309253 15.999 15 O 0.86512244796886 0.25000000000000 0.96807314309253 15.999 16 O 0.36512244796886 0.25000000000000 0.53192685690747 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.221069419999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.592902269999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.727706739999999 Atomic positions (fractional): 1 Sr 0.16110006215044 0.25000000000000 0.41847929417963 87.620 > 1 2 Sr 0.66110006215044 0.25000000000000 0.41847929417963 87.620 > 1 3 Sr 0.16110006215044 0.58333333333333 0.41847929417963 87.620 > 1 4 Sr 0.66110006215044 0.58333333333333 0.41847929417963 87.620 > 1 5 Sr 0.16110006215044 0.91666666666667 0.41847929417963 87.620 > 1 6 Sr 0.66110006215044 0.91666666666667 0.41847929417963 87.620 > 1 7 Sr 0.41110006215044 0.25000000000000 0.08152070582037 87.620 > 7 8 Sr 0.91110006215044 0.25000000000000 0.08152070582037 87.620 > 7 9 Sr 0.41110006215044 0.58333333333333 0.08152070582037 87.620 > 7 10 Sr 0.91110006215044 0.58333333333333 0.08152070582037 87.620 > 7 11 Sr 0.41110006215044 0.91666666666667 0.08152070582037 87.620 > 7 12 Sr 0.91110006215044 0.91666666666667 0.08152070582037 87.620 > 7 13 Sr 0.33889993784956 0.08333333333333 0.58152070582037 87.620 > 13 14 Sr 0.83889993784956 0.08333333333333 0.58152070582037 87.620 > 13 15 Sr 0.33889993784956 0.41666666666667 0.58152070582037 87.620 > 13 16 Sr 0.83889993784956 0.41666666666667 0.58152070582037 87.620 > 13 17 Sr 0.33889993784956 0.75000000000000 0.58152070582037 87.620 > 13 18 Sr 0.83889993784956 0.75000000000000 0.58152070582037 87.620 > 13 19 Sr 0.08889993784956 0.08333333333333 0.91847929417963 87.620 > 19 20 Sr 0.58889993784956 0.08333333333333 0.91847929417963 87.620 > 19 21 Sr 0.08889993784956 0.41666666666667 0.91847929417963 87.620 > 19 22 Sr 0.58889993784956 0.41666666666667 0.91847929417963 87.620 > 19 23 Sr 0.08889993784956 0.75000000000000 0.91847929417963 87.620 > 19 24 Sr 0.58889993784956 0.75000000000000 0.91847929417963 87.620 > 19 25 H 0.11311128594203 0.25000000000000 0.09633041751735 1.008 > 25 26 H 0.61311128594203 0.25000000000000 0.09633041751735 1.008 > 25 27 H 0.11311128594203 0.58333333333333 0.09633041751735 1.008 > 25 28 H 0.61311128594203 0.58333333333333 0.09633041751735 1.008 > 25 29 H 0.11311128594203 0.91666666666667 0.09633041751735 1.008 > 25 30 H 0.61311128594203 0.91666666666667 0.09633041751735 1.008 > 25 31 H 0.36311128594203 0.25000000000000 0.40366958248265 1.008 > 31 32 H 0.86311128594203 0.25000000000000 0.40366958248265 1.008 > 31 33 H 0.36311128594203 0.58333333333333 0.40366958248265 1.008 > 31 34 H 0.86311128594203 0.58333333333333 0.40366958248265 1.008 > 31 35 H 0.36311128594203 0.91666666666667 0.40366958248265 1.008 > 31 36 H 0.86311128594203 0.91666666666667 0.40366958248265 1.008 > 31 37 H 0.38688871405797 0.08333333333333 0.90366958248265 1.008 > 37 38 H 0.88688871405797 0.08333333333333 0.90366958248265 1.008 > 37 39 H 0.38688871405797 0.41666666666667 0.90366958248265 1.008 > 37 40 H 0.88688871405797 0.41666666666667 0.90366958248265 1.008 > 37 41 H 0.38688871405797 0.75000000000000 0.90366958248265 1.008 > 37 42 H 0.88688871405797 0.75000000000000 0.90366958248265 1.008 > 37 43 H 0.13688871405797 0.08333333333333 0.59633041751735 1.008 > 43 44 H 0.63688871405797 0.08333333333333 0.59633041751735 1.008 > 43 45 H 0.13688871405797 0.41666666666667 0.59633041751735 1.008 > 43 46 H 0.63688871405797 0.41666666666667 0.59633041751735 1.008 > 43 47 H 0.13688871405797 0.75000000000000 0.59633041751735 1.008 > 43 48 H 0.63688871405797 0.75000000000000 0.59633041751735 1.008 > 43 49 I 0.23564128200111 0.08333333333333 0.17798744441871 126.904 > 49 50 I 0.73564128200111 0.08333333333333 0.17798744441871 126.904 > 49 51 I 0.23564128200111 0.41666666666667 0.17798744441871 126.904 > 49 52 I 0.73564128200111 0.41666666666667 0.17798744441871 126.904 > 49 53 I 0.23564128200111 0.75000000000000 0.17798744441871 126.904 > 49 54 I 0.73564128200111 0.75000000000000 0.17798744441871 126.904 > 49 55 I 0.48564128200111 0.08333333333333 0.32201255558129 126.904 > 55 56 I 0.98564128200111 0.08333333333333 0.32201255558129 126.904 > 55 57 I 0.48564128200111 0.41666666666667 0.32201255558129 126.904 > 55 58 I 0.98564128200111 0.41666666666667 0.32201255558129 126.904 > 55 59 I 0.48564128200111 0.75000000000000 0.32201255558129 126.904 > 55 60 I 0.98564128200111 0.75000000000000 0.32201255558129 126.904 > 55 61 I 0.26435871799889 0.25000000000000 0.82201255558129 126.904 > 61 62 I 0.76435871799889 0.25000000000000 0.82201255558129 126.904 > 61 63 I 0.26435871799889 0.58333333333333 0.82201255558129 126.904 > 61 64 I 0.76435871799889 0.58333333333333 0.82201255558129 126.904 > 61 65 I 0.26435871799889 0.91666666666667 0.82201255558129 126.904 > 61 66 I 0.76435871799889 0.91666666666667 0.82201255558129 126.904 > 61 67 I 0.01435871799889 0.25000000000000 0.67798744441871 126.904 > 67 68 I 0.51435871799889 0.25000000000000 0.67798744441871 126.904 > 67 69 I 0.01435871799889 0.58333333333333 0.67798744441871 126.904 > 67 70 I 0.51435871799889 0.58333333333333 0.67798744441871 126.904 > 67 71 I 0.01435871799889 0.91666666666667 0.67798744441871 126.904 > 67 72 I 0.51435871799889 0.91666666666667 0.67798744441871 126.904 > 67 73 O 0.06743877601557 0.25000000000000 0.03192685690747 15.999 > 73 74 O 0.56743877601557 0.25000000000000 0.03192685690747 15.999 > 73 75 O 0.06743877601557 0.58333333333333 0.03192685690747 15.999 > 73 76 O 0.56743877601557 0.58333333333333 0.03192685690747 15.999 > 73 77 O 0.06743877601557 0.91666666666667 0.03192685690747 15.999 > 73 78 O 0.56743877601557 0.91666666666667 0.03192685690747 15.999 > 73 79 O 0.31743877601557 0.25000000000000 0.46807314309253 15.999 > 79 80 O 0.81743877601557 0.25000000000000 0.46807314309253 15.999 > 79 81 O 0.31743877601557 0.58333333333333 0.46807314309253 15.999 > 79 82 O 0.81743877601557 0.58333333333333 0.46807314309253 15.999 > 79 83 O 0.31743877601557 0.91666666666667 0.46807314309253 15.999 > 79 84 O 0.81743877601557 0.91666666666667 0.46807314309253 15.999 > 79 85 O 0.43256122398443 0.08333333333333 0.96807314309253 15.999 > 85 86 O 0.93256122398443 0.08333333333333 0.96807314309253 15.999 > 85 87 O 0.43256122398443 0.41666666666667 0.96807314309253 15.999 > 85 88 O 0.93256122398443 0.41666666666667 0.96807314309253 15.999 > 85 89 O 0.43256122398443 0.75000000000000 0.96807314309253 15.999 > 85 90 O 0.93256122398443 0.75000000000000 0.96807314309253 15.999 > 85 91 O 0.18256122398443 0.08333333333333 0.53192685690747 15.999 > 91 92 O 0.68256122398443 0.08333333333333 0.53192685690747 15.999 > 91 93 O 0.18256122398443 0.41666666666667 0.53192685690747 15.999 > 91 94 O 0.68256122398443 0.41666666666667 0.53192685690747 15.999 > 91 95 O 0.18256122398443 0.75000000000000 0.53192685690747 15.999 > 91 96 O 0.68256122398443 0.75000000000000 0.53192685690747 15.999 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7862280 0.0000000 0.0000000 0.0000000 4.0270148 0.0000000 0.0000000 0.0000000 3.6243586 -------------------------- Born effective charges -------------------------- 1 Sr 2.6009837 0.0000000 -0.0541900 0.0000000 2.7285513 0.0000000 -0.0476278 0.0000000 2.4340163 2 Sr 2.6009837 0.0000000 0.0541900 0.0000000 2.7285513 0.0000000 0.0476278 0.0000000 2.4340163 3 Sr 2.6009837 0.0000000 -0.0541900 0.0000000 2.7285513 0.0000000 -0.0476278 0.0000000 2.4340163 4 Sr 2.6009837 0.0000000 0.0541900 0.0000000 2.7285513 0.0000000 0.0476278 0.0000000 2.4340163 5 H 0.4503677 0.0000000 0.0140022 0.0000000 0.6279465 0.0000000 -0.0063991 0.0000000 0.2579375 6 H 0.4503677 0.0000000 -0.0140022 0.0000000 0.6279465 0.0000000 0.0063991 0.0000000 0.2579375 7 H 0.4503677 0.0000000 0.0140022 0.0000000 0.6279465 0.0000000 -0.0063991 0.0000000 0.2579375 8 H 0.4503677 0.0000000 -0.0140022 0.0000000 0.6279465 0.0000000 0.0063991 0.0000000 0.2579375 9 I -1.1789335 0.0000000 0.1146309 0.0000000 -1.3877901 0.0000000 0.1008749 0.0000000 -1.1282351 10 I -1.1789335 0.0000000 -0.1146309 0.0000000 -1.3877901 0.0000000 -0.1008749 0.0000000 -1.1282351 11 I -1.1789335 0.0000000 0.1146309 0.0000000 -1.3877901 0.0000000 0.1008749 0.0000000 -1.1282351 12 I -1.1789335 0.0000000 -0.1146309 0.0000000 -1.3877901 0.0000000 -0.1008749 0.0000000 -1.1282351 13 O -1.8724179 0.0000000 0.1768353 0.0000000 -1.9687076 0.0000000 0.1953846 0.0000000 -1.5637187 14 O -1.8724179 0.0000000 -0.1768353 0.0000000 -1.9687076 0.0000000 -0.1953846 0.0000000 -1.5637187 15 O -1.8724179 0.0000000 0.1768353 0.0000000 -1.9687076 0.0000000 0.1953846 0.0000000 -1.5637187 16 O -1.8724179 0.0000000 -0.1768353 0.0000000 -1.9687076 0.0000000 -0.1953846 0.0000000 -1.5637187 ---------------------------------------------------------------------------- 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[ 25, 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) 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 21:11:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:11:41]------------------------- 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): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.610534710000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.197634089999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.727706739999999 Atomic positions (fractional): 1 Sr 0.32220012430089 0.75000000000000 0.41847929417963 87.620 2 Sr 0.82220012430089 0.75000000000000 0.08152070582037 87.620 3 Sr 0.67779987569911 0.25000000000000 0.58152070582037 87.620 4 Sr 0.17779987569911 0.25000000000000 0.91847929417963 87.620 5 H 0.22622257188407 0.75000000000000 0.09633041751735 1.008 6 H 0.72622257188407 0.75000000000000 0.40366958248265 1.008 7 H 0.77377742811593 0.25000000000000 0.90366958248265 1.008 8 H 0.27377742811593 0.25000000000000 0.59633041751735 1.008 9 I 0.47128256400223 0.25000000000000 0.17798744441871 126.904 10 I 0.97128256400223 0.25000000000000 0.32201255558129 126.904 11 I 0.52871743599777 0.75000000000000 0.82201255558129 126.904 12 I 0.02871743599777 0.75000000000000 0.67798744441871 126.904 13 O 0.13487755203114 0.75000000000000 0.03192685690747 15.999 14 O 0.63487755203114 0.75000000000000 0.46807314309253 15.999 15 O 0.86512244796886 0.25000000000000 0.96807314309253 15.999 16 O 0.36512244796886 0.25000000000000 0.53192685690747 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.221069419999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.592902269999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.727706739999999 Atomic positions (fractional): 1 Sr 0.16110006215044 0.25000000000000 0.41847929417963 87.620 > 1 2 Sr 0.66110006215044 0.25000000000000 0.41847929417963 87.620 > 1 3 Sr 0.16110006215044 0.58333333333333 0.41847929417963 87.620 > 1 4 Sr 0.66110006215044 0.58333333333333 0.41847929417963 87.620 > 1 5 Sr 0.16110006215044 0.91666666666667 0.41847929417963 87.620 > 1 6 Sr 0.66110006215044 0.91666666666667 0.41847929417963 87.620 > 1 7 Sr 0.41110006215044 0.25000000000000 0.08152070582037 87.620 > 7 8 Sr 0.91110006215044 0.25000000000000 0.08152070582037 87.620 > 7 9 Sr 0.41110006215044 0.58333333333333 0.08152070582037 87.620 > 7 10 Sr 0.91110006215044 0.58333333333333 0.08152070582037 87.620 > 7 11 Sr 0.41110006215044 0.91666666666667 0.08152070582037 87.620 > 7 12 Sr 0.91110006215044 0.91666666666667 0.08152070582037 87.620 > 7 13 Sr 0.33889993784956 0.08333333333333 0.58152070582037 87.620 > 13 14 Sr 0.83889993784956 0.08333333333333 0.58152070582037 87.620 > 13 15 Sr 0.33889993784956 0.41666666666667 0.58152070582037 87.620 > 13 16 Sr 0.83889993784956 0.41666666666667 0.58152070582037 87.620 > 13 17 Sr 0.33889993784956 0.75000000000000 0.58152070582037 87.620 > 13 18 Sr 0.83889993784956 0.75000000000000 0.58152070582037 87.620 > 13 19 Sr 0.08889993784956 0.08333333333333 0.91847929417963 87.620 > 19 20 Sr 0.58889993784956 0.08333333333333 0.91847929417963 87.620 > 19 21 Sr 0.08889993784956 0.41666666666667 0.91847929417963 87.620 > 19 22 Sr 0.58889993784956 0.41666666666667 0.91847929417963 87.620 > 19 23 Sr 0.08889993784956 0.75000000000000 0.91847929417963 87.620 > 19 24 Sr 0.58889993784956 0.75000000000000 0.91847929417963 87.620 > 19 25 H 0.11311128594203 0.25000000000000 0.09633041751735 1.008 > 25 26 H 0.61311128594203 0.25000000000000 0.09633041751735 1.008 > 25 27 H 0.11311128594203 0.58333333333333 0.09633041751735 1.008 > 25 28 H 0.61311128594203 0.58333333333333 0.09633041751735 1.008 > 25 29 H 0.11311128594203 0.91666666666667 0.09633041751735 1.008 > 25 30 H 0.61311128594203 0.91666666666667 0.09633041751735 1.008 > 25 31 H 0.36311128594203 0.25000000000000 0.40366958248265 1.008 > 31 32 H 0.86311128594203 0.25000000000000 0.40366958248265 1.008 > 31 33 H 0.36311128594203 0.58333333333333 0.40366958248265 1.008 > 31 34 H 0.86311128594203 0.58333333333333 0.40366958248265 1.008 > 31 35 H 0.36311128594203 0.91666666666667 0.40366958248265 1.008 > 31 36 H 0.86311128594203 0.91666666666667 0.40366958248265 1.008 > 31 37 H 0.38688871405797 0.08333333333333 0.90366958248265 1.008 > 37 38 H 0.88688871405797 0.08333333333333 0.90366958248265 1.008 > 37 39 H 0.38688871405797 0.41666666666667 0.90366958248265 1.008 > 37 40 H 0.88688871405797 0.41666666666667 0.90366958248265 1.008 > 37 41 H 0.38688871405797 0.75000000000000 0.90366958248265 1.008 > 37 42 H 0.88688871405797 0.75000000000000 0.90366958248265 1.008 > 37 43 H 0.13688871405797 0.08333333333333 0.59633041751735 1.008 > 43 44 H 0.63688871405797 0.08333333333333 0.59633041751735 1.008 > 43 45 H 0.13688871405797 0.41666666666667 0.59633041751735 1.008 > 43 46 H 0.63688871405797 0.41666666666667 0.59633041751735 1.008 > 43 47 H 0.13688871405797 0.75000000000000 0.59633041751735 1.008 > 43 48 H 0.63688871405797 0.75000000000000 0.59633041751735 1.008 > 43 49 I 0.23564128200111 0.08333333333333 0.17798744441871 126.904 > 49 50 I 0.73564128200111 0.08333333333333 0.17798744441871 126.904 > 49 51 I 0.23564128200111 0.41666666666667 0.17798744441871 126.904 > 49 52 I 0.73564128200111 0.41666666666667 0.17798744441871 126.904 > 49 53 I 0.23564128200111 0.75000000000000 0.17798744441871 126.904 > 49 54 I 0.73564128200111 0.75000000000000 0.17798744441871 126.904 > 49 55 I 0.48564128200111 0.08333333333333 0.32201255558129 126.904 > 55 56 I 0.98564128200111 0.08333333333333 0.32201255558129 126.904 > 55 57 I 0.48564128200111 0.41666666666667 0.32201255558129 126.904 > 55 58 I 0.98564128200111 0.41666666666667 0.32201255558129 126.904 > 55 59 I 0.48564128200111 0.75000000000000 0.32201255558129 126.904 > 55 60 I 0.98564128200111 0.75000000000000 0.32201255558129 126.904 > 55 61 I 0.26435871799889 0.25000000000000 0.82201255558129 126.904 > 61 62 I 0.76435871799889 0.25000000000000 0.82201255558129 126.904 > 61 63 I 0.26435871799889 0.58333333333333 0.82201255558129 126.904 > 61 64 I 0.76435871799889 0.58333333333333 0.82201255558129 126.904 > 61 65 I 0.26435871799889 0.91666666666667 0.82201255558129 126.904 > 61 66 I 0.76435871799889 0.91666666666667 0.82201255558129 126.904 > 61 67 I 0.01435871799889 0.25000000000000 0.67798744441871 126.904 > 67 68 I 0.51435871799889 0.25000000000000 0.67798744441871 126.904 > 67 69 I 0.01435871799889 0.58333333333333 0.67798744441871 126.904 > 67 70 I 0.51435871799889 0.58333333333333 0.67798744441871 126.904 > 67 71 I 0.01435871799889 0.91666666666667 0.67798744441871 126.904 > 67 72 I 0.51435871799889 0.91666666666667 0.67798744441871 126.904 > 67 73 O 0.06743877601557 0.25000000000000 0.03192685690747 15.999 > 73 74 O 0.56743877601557 0.25000000000000 0.03192685690747 15.999 > 73 75 O 0.06743877601557 0.58333333333333 0.03192685690747 15.999 > 73 76 O 0.56743877601557 0.58333333333333 0.03192685690747 15.999 > 73 77 O 0.06743877601557 0.91666666666667 0.03192685690747 15.999 > 73 78 O 0.56743877601557 0.91666666666667 0.03192685690747 15.999 > 73 79 O 0.31743877601557 0.25000000000000 0.46807314309253 15.999 > 79 80 O 0.81743877601557 0.25000000000000 0.46807314309253 15.999 > 79 81 O 0.31743877601557 0.58333333333333 0.46807314309253 15.999 > 79 82 O 0.81743877601557 0.58333333333333 0.46807314309253 15.999 > 79 83 O 0.31743877601557 0.91666666666667 0.46807314309253 15.999 > 79 84 O 0.81743877601557 0.91666666666667 0.46807314309253 15.999 > 79 85 O 0.43256122398443 0.08333333333333 0.96807314309253 15.999 > 85 86 O 0.93256122398443 0.08333333333333 0.96807314309253 15.999 > 85 87 O 0.43256122398443 0.41666666666667 0.96807314309253 15.999 > 85 88 O 0.93256122398443 0.41666666666667 0.96807314309253 15.999 > 85 89 O 0.43256122398443 0.75000000000000 0.96807314309253 15.999 > 85 90 O 0.93256122398443 0.75000000000000 0.96807314309253 15.999 > 85 91 O 0.18256122398443 0.08333333333333 0.53192685690747 15.999 > 91 92 O 0.68256122398443 0.08333333333333 0.53192685690747 15.999 > 91 93 O 0.18256122398443 0.41666666666667 0.53192685690747 15.999 > 91 94 O 0.68256122398443 0.41666666666667 0.53192685690747 15.999 > 91 95 O 0.18256122398443 0.75000000000000 0.53192685690747 15.999 > 91 96 O 0.68256122398443 0.75000000000000 0.53192685690747 15.999 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7862280 0.0000000 0.0000000 0.0000000 4.0270148 0.0000000 0.0000000 0.0000000 3.6243586 -------------------------- Born effective charges -------------------------- 1 Sr 2.6009837 0.0000000 -0.0541900 0.0000000 2.7285513 0.0000000 -0.0476278 0.0000000 2.4340163 2 Sr 2.6009837 0.0000000 0.0541900 0.0000000 2.7285513 0.0000000 0.0476278 0.0000000 2.4340163 3 Sr 2.6009837 0.0000000 -0.0541900 0.0000000 2.7285513 0.0000000 -0.0476278 0.0000000 2.4340163 4 Sr 2.6009837 0.0000000 0.0541900 0.0000000 2.7285513 0.0000000 0.0476278 0.0000000 2.4340163 5 H 0.4503677 0.0000000 0.0140022 0.0000000 0.6279465 0.0000000 -0.0063991 0.0000000 0.2579375 6 H 0.4503677 0.0000000 -0.0140022 0.0000000 0.6279465 0.0000000 0.0063991 0.0000000 0.2579375 7 H 0.4503677 0.0000000 0.0140022 0.0000000 0.6279465 0.0000000 -0.0063991 0.0000000 0.2579375 8 H 0.4503677 0.0000000 -0.0140022 0.0000000 0.6279465 0.0000000 0.0063991 0.0000000 0.2579375 9 I -1.1789335 0.0000000 0.1146309 0.0000000 -1.3877901 0.0000000 0.1008749 0.0000000 -1.1282351 10 I -1.1789335 0.0000000 -0.1146309 0.0000000 -1.3877901 0.0000000 -0.1008749 0.0000000 -1.1282351 11 I -1.1789335 0.0000000 0.1146309 0.0000000 -1.3877901 0.0000000 0.1008749 0.0000000 -1.1282351 12 I -1.1789335 0.0000000 -0.1146309 0.0000000 -1.3877901 0.0000000 -0.1008749 0.0000000 -1.1282351 13 O -1.8724179 0.0000000 0.1768353 0.0000000 -1.9687076 0.0000000 0.1953846 0.0000000 -1.5637187 14 O -1.8724179 0.0000000 -0.1768353 0.0000000 -1.9687076 0.0000000 -0.1953846 0.0000000 -1.5637187 15 O -1.8724179 0.0000000 0.1768353 0.0000000 -1.9687076 0.0000000 0.1953846 0.0000000 -1.5637187 16 O -1.8724179 0.0000000 -0.1768353 0.0000000 -1.9687076 0.0000000 -0.1953846 0.0000000 -1.5637187 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 12 5 ] 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: 0.59, Number of G-points: 309, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.135 ( 0.000 0.000 0.000) 0.000 1.264 ( 0.000 0.000 0.000) 0.000 1.295 ( 0.000 0.000 0.000) 0.000 1.322 ( 0.000 0.000 0.000) 0.000 1.381 ( 0.000 0.000 0.000) 0.000 1.454 ( 0.000 0.000 0.000) 0.000 1.604 ( 0.000 0.000 0.000) 0.000 1.825 ( 0.000 0.000 0.000) 0.000 1.841 ( 0.000 0.000 0.000) 0.000 1.958 ( 0.000 0.000 0.000) 0.000 2.243 ( 0.000 0.000 0.000) 0.000 2.331 ( 0.000 0.000 0.000) 0.000 2.416 ( 0.000 0.000 0.000) 0.000 2.489 ( 0.000 0.000 0.000) 0.000 2.532 ( 0.000 0.000 0.000) 0.000 2.678 ( 0.000 0.000 0.000) 0.000 2.890 ( 0.000 0.000 0.000) 0.000 3.046 ( 0.000 0.000 0.000) 0.000 3.076 ( 0.000 0.000 0.000) 0.000 4.480 ( 0.000 0.000 0.000) 0.000 4.586 ( 0.000 0.000 0.000) 0.000 7.554 ( 0.000 0.000 0.000) 0.000 7.637 ( 0.000 0.000 0.000) 0.000 8.151 ( 0.000 0.000 0.000) 0.000 8.614 ( 0.000 0.000 0.000) 0.000 9.064 ( 0.000 0.000 0.000) 0.000 9.078 ( 0.000 0.000 0.000) 0.000 9.394 ( 0.000 0.000 0.000) 0.000 9.420 ( 0.000 0.000 0.000) 0.000 9.441 ( 0.000 0.000 0.000) 0.000 9.525 ( 0.000 0.000 0.000) 0.000 9.542 ( 0.000 0.000 0.000) 0.000 9.780 ( 0.000 0.000 0.000) 0.000 15.232 ( 0.000 0.000 0.000) 0.000 15.479 ( 0.000 0.000 0.000) 0.000 15.485 ( 0.000 0.000 0.000) 0.000 15.821 ( 0.000 0.000 0.000) 0.000 16.612 ( 0.000 0.000 0.000) 0.000 16.686 ( 0.000 0.000 0.000) 0.000 16.987 ( 0.000 0.000 0.000) 0.000 17.849 ( 0.000 0.000 0.000) 0.000 108.780 ( 0.000 0.000 0.000) 0.000 108.842 ( 0.000 0.000 0.000) 0.000 108.861 ( 0.000 0.000 0.000) 0.000 108.864 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.267 ( 14.001 0.000 0.000) 14.001 0.322 ( 17.041 0.000 0.000) 17.041 0.629 ( 32.743 0.000 0.000) 32.743 1.133 ( -0.760 0.000 0.000) 0.760 1.233 ( -1.868 0.000 0.000) 1.868 1.309 ( -5.341 0.000 0.000) 5.341 1.316 ( -0.593 0.000 0.000) 0.593 1.334 ( 3.245 0.000 0.000) 3.245 1.423 ( -3.573 0.000 0.000) 3.573 1.604 ( 0.578 0.000 0.000) 0.578 1.801 ( -2.490 0.000 0.000) 2.490 1.859 ( -0.416 0.000 0.000) 0.416 2.053 ( 5.710 0.000 0.000) 5.710 2.185 ( -2.585 0.000 0.000) 2.585 2.315 ( -4.004 0.000 0.000) 4.004 2.473 ( 2.847 0.000 0.000) 2.847 2.506 ( 0.640 0.000 0.000) 0.640 2.627 ( -5.140 0.000 0.000) 5.140 2.864 ( -2.607 0.000 0.000) 2.607 3.049 ( 0.265 0.000 0.000) 0.265 3.075 ( -0.043 0.000 0.000) 0.043 3.118 ( -3.903 0.000 0.000) 3.903 4.514 ( 3.382 0.000 0.000) 3.382 4.607 ( 2.060 0.000 0.000) 2.060 7.574 ( 2.031 0.000 0.000) 2.031 7.641 ( 0.434 0.000 0.000) 0.434 8.169 ( 1.863 0.000 0.000) 1.863 8.856 ( -6.161 0.000 0.000) 6.161 9.065 ( 0.126 0.000 0.000) 0.126 9.078 ( -0.021 0.000 0.000) 0.021 9.421 ( 1.414 0.000 0.000) 1.414 9.423 ( 0.286 0.000 0.000) 0.286 9.460 ( 3.433 0.000 0.000) 3.433 9.525 ( -0.010 0.000 0.000) 0.010 9.540 ( -0.171 0.000 0.000) 0.171 10.407 ( -7.231 0.000 0.000) 7.231 15.250 ( 1.904 0.000 0.000) 1.904 15.473 ( -0.675 0.000 0.000) 0.675 15.504 ( 2.025 0.000 0.000) 2.025 15.808 ( -1.470 0.000 0.000) 1.470 16.704 ( 1.879 0.000 0.000) 1.879 16.977 ( -1.059 0.000 0.000) 1.059 17.389 ( 1.861 0.000 0.000) 1.861 17.822 ( -2.871 0.000 0.000) 2.871 108.787 ( 0.693 0.000 0.000) 0.693 108.835 ( -0.422 0.000 0.000) 0.422 108.871 ( 0.777 0.000 0.000) 0.777 108.951 ( -0.757 0.000 0.000) 0.757 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( 12.917 0.000 0.000) 12.917 0.635 ( 16.061 0.000 0.000) 16.061 1.075 ( -5.559 0.000 0.000) 5.559 1.209 ( 26.594 0.000 0.000) 26.594 1.223 ( 0.796 0.000 0.000) 0.796 1.256 ( 0.783 0.000 0.000) 0.783 1.300 ( -1.109 0.000 0.000) 1.109 1.322 ( -5.083 0.000 0.000) 5.083 1.412 ( 5.096 0.000 0.000) 5.096 1.639 ( 3.046 0.000 0.000) 3.046 1.734 ( -4.573 0.000 0.000) 4.573 1.788 ( -7.490 0.000 0.000) 7.490 1.983 ( -7.978 0.000 0.000) 7.978 2.289 ( 1.696 0.000 0.000) 1.696 2.307 ( 9.772 0.000 0.000) 9.772 2.441 ( -10.120 0.000 0.000) 10.120 2.518 ( 2.107 0.000 0.000) 2.107 2.532 ( -2.611 0.000 0.000) 2.611 2.809 ( -2.626 0.000 0.000) 2.626 3.016 ( -6.656 0.000 0.000) 6.656 3.055 ( 0.413 0.000 0.000) 0.413 3.074 ( -0.138 0.000 0.000) 0.138 4.591 ( 4.312 0.000 0.000) 4.312 4.651 ( 2.331 0.000 0.000) 2.331 7.621 ( 2.636 0.000 0.000) 2.636 7.653 ( 0.746 0.000 0.000) 0.746 8.223 ( 4.146 0.000 0.000) 4.146 8.700 ( -9.887 0.000 0.000) 9.887 9.068 ( 0.202 0.000 0.000) 0.202 9.077 ( -0.068 0.000 0.000) 0.068 9.429 ( 0.270 0.000 0.000) 0.270 9.431 ( 0.167 0.000 0.000) 0.167 9.525 ( 0.038 0.000 0.000) 0.038 9.536 ( -0.266 0.000 0.000) 0.266 9.579 ( 8.421 0.000 0.000) 8.421 10.223 ( -11.735 0.000 0.000) 11.735 15.299 ( 3.079 0.000 0.000) 3.079 15.452 ( -1.541 0.000 0.000) 1.541 15.557 ( 3.489 0.000 0.000) 3.489 15.767 ( -2.803 0.000 0.000) 2.803 16.753 ( 3.178 0.000 0.000) 3.178 16.945 ( -2.384 0.000 0.000) 2.384 17.443 ( 3.889 0.000 0.000) 3.889 17.746 ( -5.015 0.000 0.000) 5.015 108.803 ( 1.000 0.000 0.000) 1.000 108.830 ( -0.110 0.000 0.000) 0.110 108.885 ( 0.622 0.000 0.000) 0.622 108.932 ( -1.161 0.000 0.000) 1.161 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 11.194 0.000 0.000) 11.194 0.915 ( 13.516 0.000 0.000) 13.516 0.938 ( -8.853 0.000 0.000) 8.853 1.140 ( -10.536 0.000 0.000) 10.536 1.247 ( 1.520 0.000 0.000) 1.520 1.276 ( -1.457 0.000 0.000) 1.457 1.350 ( 8.893 0.000 0.000) 8.893 1.520 ( 6.132 0.000 0.000) 6.132 1.542 ( -7.836 0.000 0.000) 7.836 1.635 ( -5.893 0.000 0.000) 5.893 1.723 ( 4.738 0.000 0.000) 4.738 1.771 ( 20.900 0.000 0.000) 20.900 1.837 ( -7.128 0.000 0.000) 7.128 2.164 ( -18.489 0.000 0.000) 18.489 2.353 ( 4.150 0.000 0.000) 4.150 2.412 ( -0.619 0.000 0.000) 0.619 2.530 ( 2.737 0.000 0.000) 2.737 2.550 ( 0.943 0.000 0.000) 0.943 2.791 ( 1.629 0.000 0.000) 1.629 2.882 ( -7.050 0.000 0.000) 7.050 3.063 ( 0.403 0.000 0.000) 0.403 3.070 ( -0.280 0.000 0.000) 0.280 4.659 ( 2.555 0.000 0.000) 2.555 4.680 ( 0.366 0.000 0.000) 0.366 7.659 ( 1.184 0.000 0.000) 1.184 7.665 ( 0.385 0.000 0.000) 0.385 8.333 ( 7.660 0.000 0.000) 7.660 8.505 ( -10.294 0.000 0.000) 10.294 9.072 ( 0.202 0.000 0.000) 0.202 9.075 ( -0.141 0.000 0.000) 0.141 9.432 ( 0.102 0.000 0.000) 0.102 9.433 ( 0.044 0.000 0.000) 0.044 9.527 ( 0.145 0.000 0.000) 0.145 9.531 ( -0.247 0.000 0.000) 0.247 9.764 ( 11.133 0.000 0.000) 11.133 9.989 ( -12.651 0.000 0.000) 12.651 15.359 ( 3.210 0.000 0.000) 3.210 15.414 ( -2.523 0.000 0.000) 2.523 15.630 ( 4.073 0.000 0.000) 4.073 15.705 ( -3.770 0.000 0.000) 3.770 16.819 ( 3.765 0.000 0.000) 3.765 16.889 ( -3.486 0.000 0.000) 3.486 17.532 ( 5.466 0.000 0.000) 5.466 17.641 ( -5.926 0.000 0.000) 5.926 108.820 ( 0.726 0.000 0.000) 0.726 108.829 ( -0.178 0.000 0.000) 0.178 108.896 ( 0.635 0.000 0.000) 0.635 108.911 ( -1.032 0.000 0.000) 1.032 ======================= Grid point 7 (5/84) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.266 ( 0.000 13.998 0.000) 13.998 0.266 ( 0.000 14.389 0.000) 14.389 0.715 ( 0.000 34.910 0.000) 34.910 1.229 ( 0.000 8.492 0.000) 8.492 1.346 ( 0.000 7.549 0.000) 7.549 1.386 ( 0.000 7.882 0.000) 7.882 1.411 ( 0.000 8.060 0.000) 8.060 1.419 ( 0.000 4.144 0.000) 4.144 1.449 ( 0.000 -0.486 0.000) 0.486 1.599 ( 0.000 -0.477 0.000) 0.477 1.840 ( 0.000 -0.085 0.000) 0.085 2.000 ( 0.000 4.786 0.000) 4.786 2.226 ( 0.000 -1.665 0.000) 1.665 2.277 ( 0.000 -3.999 0.000) 3.999 2.398 ( 0.000 -1.832 0.000) 1.832 2.461 ( 0.000 -2.730 0.000) 2.730 2.496 ( 0.000 -3.427 0.000) 3.427 2.632 ( 0.000 -3.578 0.000) 3.578 2.757 ( 0.000 2.888 0.000) 2.888 2.835 ( 0.000 -5.186 0.000) 5.186 3.229 ( 0.000 13.882 0.000) 13.882 3.249 ( 0.000 18.214 0.000) 18.214 4.457 ( 0.000 -2.253 0.000) 2.253 4.559 ( 0.000 -2.476 0.000) 2.476 7.553 ( 0.000 0.010 0.000) 0.010 7.630 ( 0.000 -0.640 0.000) 0.640 8.136 ( 0.000 -1.459 0.000) 1.459 8.511 ( 0.000 -9.213 0.000) 9.213 9.035 ( 0.000 -3.807 0.000) 3.807 9.145 ( 0.000 -14.947 0.000) 14.947 9.333 ( 0.000 -7.586 0.000) 7.586 9.376 ( 0.000 -14.173 0.000) 14.173 9.568 ( 0.000 11.558 0.000) 11.558 9.792 ( 0.000 14.993 0.000) 14.993 9.880 ( 0.000 9.151 0.000) 9.151 10.025 ( 0.000 7.348 0.000) 7.348 15.536 ( 0.000 5.232 0.000) 5.232 15.649 ( 0.000 15.348 0.000) 15.348 15.847 ( 0.000 2.459 0.000) 2.459 16.648 ( 0.000 3.790 0.000) 3.790 16.693 ( 0.000 0.684 0.000) 0.684 16.961 ( 0.000 -2.561 0.000) 2.561 17.483 ( 0.000 1.002 0.000) 1.002 17.776 ( 0.000 -7.166 0.000) 7.166 108.779 ( 0.000 -0.034 0.000) 0.034 108.835 ( 0.000 -0.705 0.000) 0.705 108.850 ( 0.000 -1.042 0.000) 1.042 108.852 ( 0.000 -1.197 0.000) 1.197 ======================= Grid point 8 (6/84) ======================= q-point: ( 0.14 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( 12.869 8.660 0.000) 15.511 0.553 ( 16.775 11.340 0.000) 20.248 0.846 ( 15.991 25.065 0.000) 29.731 1.234 ( -0.127 9.271 0.000) 9.272 1.283 ( -4.271 3.903 0.000) 5.785 1.365 ( -1.276 7.373 0.000) 7.483 1.395 ( -3.005 3.516 0.000) 4.626 1.425 ( -1.144 4.185 0.000) 4.339 1.458 ( 2.837 9.929 0.000) 10.327 1.598 ( 0.647 -0.350 0.000) 0.735 1.852 ( -0.415 -0.575 0.000) 0.709 2.069 ( 3.459 2.078 0.000) 4.035 2.146 ( -12.137 14.654 0.000) 19.027 2.171 ( -2.093 -1.278 0.000) 2.452 2.284 ( -6.722 0.041 0.000) 6.722 2.439 ( 2.822 -2.684 0.000) 3.895 2.478 ( 0.567 -2.784 0.000) 2.841 2.587 ( -4.647 -3.279 0.000) 5.687 2.806 ( -2.741 -4.937 0.000) 5.647 2.834 ( 1.105 -10.267 0.000) 10.326 3.236 ( 0.632 14.271 0.000) 14.285 3.314 ( 2.824 15.850 0.000) 16.099 4.484 ( 2.883 -2.618 0.000) 3.894 4.576 ( 1.677 -2.836 0.000) 3.294 7.571 ( 1.778 -0.230 0.000) 1.793 7.633 ( 0.380 -0.677 0.000) 0.777 8.151 ( 1.617 -1.678 0.000) 2.330 8.555 ( 2.022 -13.752 0.000) 13.899 9.030 ( -0.468 -4.098 0.000) 4.125 9.162 ( 1.681 -15.660 0.000) 15.750 9.202 ( -9.080 -4.047 0.000) 9.941 9.393 ( -0.343 -12.370 0.000) 12.375 9.569 ( 0.123 11.710 0.000) 11.710 9.669 ( -6.795 18.349 0.000) 19.566 9.819 ( 2.883 15.437 0.000) 15.704 10.259 ( 7.057 -3.425 0.000) 7.845 15.535 ( -0.129 5.779 0.000) 5.780 15.633 ( -2.219 14.855 0.000) 15.020 15.831 ( -1.669 2.198 0.000) 2.760 16.062 ( -33.444 35.056 0.000) 48.450 16.714 ( 1.997 0.962 0.000) 2.217 16.951 ( -1.066 -2.590 0.000) 2.801 17.451 ( -0.399 4.215 0.000) 4.234 17.756 ( -2.105 -6.419 0.000) 6.755 108.785 ( 0.572 -0.161 0.000) 0.594 108.828 ( -0.398 -0.668 0.000) 0.778 108.860 ( 0.697 -1.130 0.000) 1.328 108.889 ( 1.819 -3.461 0.000) 3.910 ======================= Grid point 9 (7/84) ======================= q-point: ( 0.29 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 14.308 4.456 0.000) 14.985 0.775 ( 9.349 18.372 0.000) 20.614 1.176 ( -4.136 8.205 0.000) 9.188 1.256 ( 21.453 6.861 0.000) 22.524 1.281 ( 2.433 5.993 0.000) 6.468 1.295 ( -6.982 0.047 0.000) 6.982 1.342 ( -0.634 8.650 0.000) 8.673 1.426 ( 2.776 8.673 0.000) 9.107 1.528 ( 4.608 10.326 0.000) 11.307 1.631 ( 2.597 -0.514 0.000) 2.647 1.772 ( -7.789 -0.342 0.000) 7.796 1.955 ( -8.277 17.222 0.000) 19.108 1.985 ( -7.459 0.449 0.000) 7.473 2.252 ( 2.121 -3.190 0.000) 3.830 2.276 ( 7.383 -3.005 0.000) 7.972 2.414 ( -9.013 -1.911 0.000) 9.214 2.488 ( 2.399 -2.721 0.000) 3.628 2.504 ( -2.073 -2.656 0.000) 3.369 2.750 ( -2.827 -4.550 0.000) 5.357 2.811 ( -2.869 -10.849 0.000) 11.222 3.249 ( 0.751 15.312 0.000) 15.331 3.322 ( -1.166 17.416 0.000) 17.455 4.552 ( 3.884 -3.507 0.000) 5.233 4.613 ( 1.875 -3.620 0.000) 4.077 7.612 ( 2.320 -0.797 0.000) 2.453 7.644 ( 0.647 -0.824 0.000) 1.047 8.198 ( 3.530 -2.379 0.000) 4.256 8.535 ( -4.170 -12.330 0.000) 13.016 9.020 ( -0.590 -4.781 0.000) 4.817 9.069 ( -4.667 -2.723 0.000) 5.403 9.204 ( 2.690 -16.834 0.000) 17.047 9.367 ( -2.190 -13.721 0.000) 13.895 9.573 ( 0.303 12.082 0.000) 12.086 9.605 ( -1.485 14.980 0.000) 15.053 9.897 ( 5.289 15.983 0.000) 16.836 10.268 ( -4.236 4.212 0.000) 5.974 15.527 ( -0.784 7.073 0.000) 7.116 15.540 ( -5.755 17.174 0.000) 18.112 15.757 ( -3.978 19.074 0.000) 19.485 15.791 ( -2.266 2.300 0.000) 3.228 16.761 ( 2.850 0.805 0.000) 2.961 16.921 ( -2.157 -2.413 0.000) 3.237 17.471 ( 2.327 2.286 0.000) 3.263 17.700 ( -3.818 -4.548 0.000) 5.938 108.799 ( 0.842 -0.430 0.000) 0.945 108.824 ( -0.141 -0.670 0.000) 0.685 108.872 ( 0.559 -1.262 0.000) 1.381 108.901 ( -0.175 -2.600 0.000) 2.606 ======================= Grid point 10 (8/84) ======================= q-point: ( 0.43 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 12.155 1.916 0.000) 12.305 0.939 ( 8.179 15.764 0.000) 17.759 1.082 ( -6.181 12.406 0.000) 13.860 1.139 ( -9.533 0.796 0.000) 9.566 1.344 ( 1.516 8.705 0.000) 8.836 1.367 ( -0.847 7.712 0.000) 7.758 1.380 ( 7.521 3.649 0.000) 8.359 1.557 ( -8.816 2.601 0.000) 9.191 1.625 ( 5.365 8.595 0.000) 10.132 1.682 ( 0.977 0.704 0.000) 1.204 1.762 ( 15.187 1.251 0.000) 15.238 1.844 ( 1.116 12.636 0.000) 12.686 1.856 ( -5.723 2.756 0.000) 6.352 2.147 ( -16.793 -1.404 0.000) 16.852 2.319 ( 4.033 -3.189 0.000) 5.142 2.373 ( -0.449 -3.524 0.000) 3.553 2.506 ( 2.408 -2.259 0.000) 3.302 2.525 ( 1.081 -2.360 0.000) 2.596 2.712 ( -0.725 -5.759 0.000) 5.805 2.744 ( -3.642 -9.114 0.000) 9.815 3.266 ( 1.115 16.625 0.000) 16.663 3.292 ( -1.658 17.685 0.000) 17.763 4.614 ( 2.365 -4.160 0.000) 4.786 4.635 ( 0.178 -4.207 0.000) 4.211 7.647 ( 1.133 -1.166 0.000) 1.626 7.654 ( 0.254 -1.061 0.000) 1.091 8.289 ( 6.130 -4.141 0.000) 7.397 8.420 ( -7.289 -7.634 0.000) 10.555 9.011 ( -0.193 -5.246 0.000) 5.249 9.019 ( -1.190 -4.613 0.000) 4.764 9.259 ( 3.104 -16.971 0.000) 17.252 9.317 ( -2.981 -15.701 0.000) 15.981 9.579 ( 0.411 12.576 0.000) 12.583 9.588 ( -0.561 13.340 0.000) 13.352 10.013 ( 6.984 15.044 0.000) 16.586 10.151 ( -7.348 11.278 0.000) 13.460 15.488 ( -0.227 11.594 0.000) 11.596 15.505 ( -1.455 8.516 0.000) 8.640 15.736 ( 0.338 9.909 0.000) 9.915 15.754 ( -1.534 4.750 0.000) 4.992 16.816 ( 3.023 -0.283 0.000) 3.036 16.872 ( -2.877 -1.621 0.000) 3.303 17.534 ( 4.145 -0.029 0.000) 4.145 17.618 ( -4.643 -2.281 0.000) 5.173 108.813 ( 0.631 -0.675 0.000) 0.924 108.821 ( -0.201 -0.736 0.000) 0.763 108.881 ( 0.515 -1.391 0.000) 1.483 108.892 ( -0.639 -1.757 0.000) 1.870 ======================= Grid point 14 (9/84) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 0.000 15.417 0.000) 15.417 0.567 ( 0.000 15.487 0.000) 15.487 1.358 ( 0.000 28.660 0.000) 28.660 1.404 ( 0.000 6.957 0.000) 6.957 1.436 ( 0.000 -0.785 0.000) 0.785 1.502 ( 0.000 7.597 0.000) 7.597 1.568 ( 0.000 10.797 0.000) 10.797 1.578 ( 0.000 11.414 0.000) 11.414 1.589 ( 0.000 8.303 0.000) 8.303 1.592 ( 0.000 0.393 0.000) 0.393 1.838 ( 0.000 -0.062 0.000) 0.062 2.146 ( 0.000 4.469 0.000) 4.469 2.195 ( 0.000 3.546 0.000) 3.546 2.222 ( 0.000 -0.658 0.000) 0.658 2.345 ( 0.000 -3.512 0.000) 3.512 2.385 ( 0.000 -4.823 0.000) 4.823 2.412 ( 0.000 -4.487 0.000) 4.487 2.559 ( 0.000 -3.552 0.000) 3.552 2.706 ( 0.000 -7.189 0.000) 7.189 2.841 ( 0.000 5.468 0.000) 5.468 3.568 ( 0.000 19.114 0.000) 19.114 3.682 ( 0.000 23.668 0.000) 23.668 4.400 ( 0.000 -3.138 0.000) 3.138 4.498 ( 0.000 -3.322 0.000) 3.322 7.558 ( 0.000 0.591 0.000) 0.591 7.617 ( 0.000 -0.547 0.000) 0.547 8.099 ( 0.000 -2.161 0.000) 2.161 8.300 ( 0.000 -11.032 0.000) 11.032 8.860 ( 0.000 -13.613 0.000) 13.613 8.940 ( 0.000 -5.600 0.000) 5.600 9.025 ( 0.000 -19.446 0.000) 19.446 9.158 ( 0.000 -9.591 0.000) 9.591 9.845 ( 0.000 15.207 0.000) 15.207 10.073 ( 0.000 13.017 0.000) 13.017 10.093 ( 0.000 11.291 0.000) 11.291 10.189 ( 0.000 8.494 0.000) 8.494 15.658 ( 0.000 6.314 0.000) 6.314 15.910 ( 0.000 3.669 0.000) 3.669 16.017 ( 0.000 19.498 0.000) 19.498 16.714 ( 0.000 1.439 0.000) 1.439 16.774 ( 0.000 9.342 0.000) 9.342 16.887 ( 0.000 -4.873 0.000) 4.873 17.511 ( 0.000 1.809 0.000) 1.809 17.577 ( 0.000 -12.511 0.000) 12.511 108.778 ( 0.000 -0.181 0.000) 0.181 108.815 ( 0.000 -1.250 0.000) 1.250 108.820 ( 0.000 -1.887 0.000) 1.887 108.822 ( 0.000 -1.725 0.000) 1.725 ======================= Grid point 15 (10/84) ======================= q-point: ( 0.14 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 7.464 12.867 0.000) 14.875 0.759 ( 16.691 11.212 0.000) 20.107 1.379 ( -3.116 5.767 0.000) 6.555 1.386 ( -0.515 13.222 0.000) 13.232 1.416 ( 1.491 13.171 0.000) 13.256 1.455 ( -0.720 11.454 0.000) 11.476 1.561 ( -1.170 2.697 0.000) 2.940 1.566 ( -0.135 11.656 0.000) 11.657 1.623 ( 1.849 5.923 0.000) 6.205 1.663 ( 5.388 9.888 0.000) 11.260 1.842 ( -0.596 -0.305 0.000) 0.670 2.103 ( -5.405 -2.032 0.000) 5.774 2.192 ( -1.899 -0.220 0.000) 1.911 2.195 ( 1.765 7.129 0.000) 7.345 2.341 ( -0.811 -3.123 0.000) 3.227 2.403 ( 0.891 -4.497 0.000) 4.584 2.419 ( 0.375 0.671 0.000) 0.769 2.518 ( -4.044 -3.323 0.000) 5.235 2.692 ( -1.450 -5.961 0.000) 6.135 2.752 ( -7.571 2.958 0.000) 8.129 3.581 ( 1.278 19.307 0.000) 19.349 3.705 ( 1.561 22.092 0.000) 22.147 4.420 ( 2.095 -3.482 0.000) 4.063 4.507 ( 0.833 -3.778 0.000) 3.868 7.569 ( 1.133 0.215 0.000) 1.153 7.619 ( 0.258 -0.615 0.000) 0.667 8.109 ( 1.077 -2.424 0.000) 2.652 8.305 ( 0.165 -11.613 0.000) 11.614 8.864 ( 0.394 -13.866 0.000) 13.871 8.935 ( -0.456 -5.710 0.000) 5.729 8.994 ( -3.036 -16.498 0.000) 16.775 9.137 ( -2.086 -10.546 0.000) 10.751 9.847 ( 0.242 15.174 0.000) 15.176 9.996 ( -5.359 14.526 0.000) 15.483 10.103 ( 3.054 12.879 0.000) 13.236 10.298 ( 6.170 5.118 0.000) 8.016 15.672 ( 1.491 7.283 0.000) 7.434 15.887 ( -2.217 3.307 0.000) 3.981 15.983 ( -3.659 18.451 0.000) 18.810 16.511 ( -20.979 15.448 0.000) 26.053 16.750 ( 1.904 3.335 0.000) 3.840 16.876 ( -1.041 -4.898 0.000) 5.008 17.513 ( -0.229 2.011 0.000) 2.024 17.578 ( 0.029 -11.154 0.000) 11.154 108.780 ( 0.255 -0.374 0.000) 0.452 108.810 ( -0.324 -1.190 0.000) 1.233 108.829 ( 0.492 -1.859 0.000) 1.923 108.833 ( 0.983 -2.445 0.000) 2.635 ======================= Grid point 16 (11/84) ======================= q-point: ( 0.29 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 10.196 8.333 0.000) 13.168 1.067 ( 13.899 11.066 0.000) 17.766 1.303 ( -5.926 0.842 0.000) 5.986 1.335 ( -0.646 8.176 0.000) 8.201 1.468 ( 1.396 10.835 0.000) 10.925 1.519 ( 3.975 14.735 0.000) 15.262 1.558 ( -0.818 11.985 0.000) 12.013 1.574 ( 5.866 5.173 0.000) 7.821 1.663 ( 2.734 5.815 0.000) 6.426 1.746 ( 2.950 9.950 0.000) 10.378 1.781 ( -5.889 2.167 0.000) 6.275 2.000 ( -4.023 0.040 0.000) 4.023 2.190 ( 1.683 -2.174 0.000) 2.749 2.220 ( -0.883 -0.960 0.000) 1.304 2.289 ( -4.993 12.098 0.000) 13.088 2.388 ( -3.273 -1.200 0.000) 3.486 2.432 ( 1.488 -1.143 0.000) 1.876 2.443 ( -1.932 -2.024 0.000) 2.798 2.625 ( -5.091 -6.324 0.000) 8.119 2.653 ( -2.663 -4.908 0.000) 5.584 3.612 ( 1.938 20.002 0.000) 20.096 3.716 ( -0.525 21.307 0.000) 21.313 4.469 ( 2.779 -4.453 0.000) 5.249 4.525 ( 0.874 -4.776 0.000) 4.855 7.596 ( 1.523 -0.639 0.000) 1.652 7.625 ( 0.344 -0.870 0.000) 0.935 8.139 ( 2.153 -3.329 0.000) 3.965 8.294 ( -1.483 -11.211 0.000) 11.308 8.869 ( -0.064 -12.985 0.000) 12.986 8.929 ( -3.315 -12.146 0.000) 12.590 8.935 ( 0.836 -7.416 0.000) 7.463 9.086 ( -3.134 -11.701 0.000) 12.114 9.855 ( 0.524 15.130 0.000) 15.140 9.922 ( -2.663 15.578 0.000) 15.804 10.180 ( 4.878 12.331 0.000) 13.261 10.369 ( 1.244 5.469 0.000) 5.608 15.703 ( 1.238 9.837 0.000) 9.914 15.849 ( -0.830 3.321 0.000) 3.423 15.880 ( -7.106 16.760 0.000) 18.204 16.158 ( -13.945 18.995 0.000) 23.564 16.788 ( 1.654 2.054 0.000) 2.637 16.852 ( -1.428 -4.439 0.000) 4.663 17.506 ( -0.054 0.755 0.000) 0.757 17.573 ( -0.728 -8.037 0.000) 8.070 108.787 ( 0.445 -0.785 0.000) 0.903 108.805 ( -0.202 -1.168 0.000) 1.185 108.838 ( 0.415 -2.057 0.000) 2.099 108.847 ( 0.426 -2.693 0.000) 2.726 ======================= Grid point 17 (12/84) ======================= q-point: ( 0.43 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 9.482 4.613 0.000) 10.544 1.156 ( -7.024 3.274 0.000) 7.749 1.273 ( 5.792 13.655 0.000) 14.832 1.338 ( -0.631 12.168 0.000) 12.184 1.508 ( 3.388 8.278 0.000) 8.945 1.536 ( -0.069 7.698 0.000) 7.699 1.545 ( 0.150 10.396 0.000) 10.397 1.634 ( -7.682 3.532 0.000) 8.455 1.693 ( 3.468 2.380 0.000) 4.206 1.749 ( -2.266 3.661 0.000) 4.306 1.823 ( 12.817 6.287 0.000) 14.275 1.981 ( -0.264 7.467 0.000) 7.471 2.127 ( -6.370 -0.573 0.000) 6.396 2.156 ( -6.176 12.225 0.000) 13.696 2.257 ( 3.070 1.451 0.000) 3.395 2.319 ( -3.365 0.606 0.000) 3.419 2.453 ( 1.855 -2.414 0.000) 3.044 2.468 ( 1.300 -2.937 0.000) 3.212 2.565 ( -1.006 -8.437 0.000) 8.497 2.596 ( -3.162 -5.660 0.000) 6.484 3.651 ( 2.179 20.887 0.000) 21.001 3.691 ( -1.903 21.331 0.000) 21.416 4.514 ( 1.797 -5.374 0.000) 5.667 4.533 ( -0.184 -5.509 0.000) 5.512 7.620 ( 0.929 -1.263 0.000) 1.568 7.629 ( -0.053 -1.226 0.000) 1.227 8.189 ( 3.116 -5.371 0.000) 6.210 8.249 ( -3.061 -8.559 0.000) 9.090 8.866 ( 0.089 -10.927 0.000) 10.927 8.881 ( -1.671 -10.433 0.000) 10.566 8.968 ( 2.548 -10.295 0.000) 10.605 9.024 ( -3.280 -11.628 0.000) 12.082 9.867 ( 0.817 15.187 0.000) 15.209 9.887 ( -1.336 15.407 0.000) 15.464 10.275 ( 4.906 10.976 0.000) 12.023 10.351 ( -2.879 8.434 0.000) 8.912 15.711 ( 0.442 11.074 0.000) 11.083 15.756 ( -4.812 14.058 0.000) 14.859 15.882 ( 3.936 7.930 0.000) 8.853 15.980 ( -6.578 13.800 0.000) 15.287 16.809 ( 0.832 -0.394 0.000) 0.921 16.827 ( -1.136 -2.917 0.000) 3.130 17.519 ( 1.385 -1.704 0.000) 2.196 17.550 ( -1.605 -4.653 0.000) 4.922 108.795 ( 0.403 -1.136 0.000) 1.205 108.801 ( -0.241 -1.232 0.000) 1.256 108.844 ( 0.320 -2.185 0.000) 2.208 108.849 ( -0.127 -2.412 0.000) 2.416 ======================= Grid point 21 (13/84) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 0.000 13.277 0.000) 13.277 0.870 ( 0.000 15.620 0.000) 15.620 1.418 ( 0.000 -1.062 0.000) 1.062 1.486 ( 0.000 2.411 0.000) 2.411 1.569 ( 0.000 0.209 0.000) 0.209 1.669 ( 0.000 9.128 0.000) 9.128 1.689 ( 0.000 1.528 0.000) 1.528 1.809 ( 0.000 12.497 0.000) 12.497 1.815 ( 0.000 11.769 0.000) 11.769 1.841 ( 0.000 0.492 0.000) 0.492 1.878 ( 0.000 20.324 0.000) 20.324 2.085 ( 0.000 -5.013 0.000) 5.013 2.261 ( 0.000 -4.742 0.000) 4.742 2.274 ( 0.000 5.253 0.000) 5.253 2.279 ( 0.000 -5.435 0.000) 5.435 2.344 ( 0.000 -1.292 0.000) 1.292 2.402 ( 0.000 9.533 0.000) 9.533 2.495 ( 0.000 -2.779 0.000) 2.779 2.581 ( 0.000 -4.160 0.000) 4.160 2.962 ( 0.000 6.064 0.000) 6.064 3.947 ( 0.000 18.101 0.000) 18.101 4.134 ( 0.000 20.823 0.000) 20.823 4.352 ( 0.000 -0.967 0.000) 0.967 4.442 ( 0.000 -2.037 0.000) 2.037 7.581 ( 0.000 1.772 0.000) 1.772 7.615 ( 0.000 0.469 0.000) 0.469 8.055 ( 0.000 -2.198 0.000) 2.198 8.100 ( 0.000 -8.755 0.000) 8.755 8.612 ( 0.000 -11.148 0.000) 11.148 8.661 ( 0.000 -16.234 0.000) 16.234 8.817 ( 0.000 -6.799 0.000) 6.799 8.962 ( 0.000 -10.005 0.000) 10.005 10.134 ( 0.000 13.300 0.000) 13.300 10.300 ( 0.000 9.716 0.000) 9.716 10.301 ( 0.000 9.335 0.000) 9.335 10.347 ( 0.000 7.201 0.000) 7.201 15.768 ( 0.000 4.750 0.000) 4.750 15.984 ( 0.000 3.548 0.000) 3.548 16.351 ( 0.000 13.293 0.000) 13.293 16.748 ( 0.000 1.884 0.000) 1.884 16.771 ( 0.000 -6.596 0.000) 6.596 17.025 ( 0.000 15.396 0.000) 15.396 17.298 ( 0.000 -15.033 0.000) 15.033 17.553 ( 0.000 2.398 0.000) 2.398 108.771 ( 0.000 -0.447 0.000) 0.447 108.782 ( 0.000 -1.862 0.000) 1.862 108.785 ( 0.000 -1.862 0.000) 1.862 108.787 ( 0.000 -1.506 0.000) 1.506 ======================= Grid point 22 (14/84) ======================= q-point: ( 0.14 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 3.591 13.924 0.000) 14.379 0.986 ( 12.201 10.829 0.000) 16.314 1.394 ( -2.502 -0.471 0.000) 2.546 1.484 ( -0.039 4.153 0.000) 4.153 1.560 ( -0.474 0.123 0.000) 0.489 1.657 ( -0.739 9.093 0.000) 9.123 1.718 ( 2.430 2.938 0.000) 3.813 1.792 ( -0.620 10.501 0.000) 10.519 1.844 ( 0.243 0.541 0.000) 0.593 1.870 ( 4.006 11.136 0.000) 11.835 1.879 ( 0.030 18.468 0.000) 18.468 2.034 ( -5.149 -3.918 0.000) 6.470 2.214 ( -3.078 -1.848 0.000) 3.590 2.278 ( 0.166 -4.134 0.000) 4.138 2.283 ( 0.986 2.659 0.000) 2.836 2.380 ( -3.518 4.104 0.000) 5.406 2.386 ( 2.830 -2.111 0.000) 3.530 2.475 ( -0.110 -0.389 0.000) 0.404 2.600 ( 0.744 -1.861 0.000) 2.004 2.887 ( -7.360 8.071 0.000) 10.923 3.961 ( 1.518 18.087 0.000) 18.150 4.134 ( -0.141 19.746 0.000) 19.746 4.367 ( 1.422 -1.070 0.000) 1.780 4.442 ( 0.030 -2.371 0.000) 2.371 7.585 ( 0.404 1.437 0.000) 1.493 7.615 ( 0.043 0.340 0.000) 0.343 8.060 ( 0.558 -2.407 0.000) 2.471 8.102 ( 0.171 -8.593 0.000) 8.595 8.613 ( 0.078 -11.225 0.000) 11.225 8.657 ( -0.420 -15.554 0.000) 15.560 8.812 ( -0.437 -6.685 0.000) 6.700 8.944 ( -1.777 -9.492 0.000) 9.657 10.135 ( 0.061 13.156 0.000) 13.156 10.247 ( -3.191 10.774 0.000) 11.237 10.324 ( 2.446 9.333 0.000) 9.648 10.410 ( 3.979 5.550 0.000) 6.829 15.802 ( 3.611 5.551 0.000) 6.622 15.956 ( -2.599 3.601 0.000) 4.441 16.304 ( -4.662 13.372 0.000) 14.162 16.713 ( -6.379 4.587 0.000) 7.857 16.761 ( -0.845 -6.516 0.000) 6.570 16.923 ( -6.865 14.626 0.000) 16.157 17.330 ( 2.911 -13.482 0.000) 13.793 17.540 ( -1.698 0.939 0.000) 1.941 108.769 ( -0.123 -0.738 0.000) 0.748 108.783 ( -0.179 -1.469 0.000) 1.480 108.789 ( 0.552 -1.898 0.000) 1.977 108.790 ( 0.207 -1.963 0.000) 1.974 ======================= Grid point 23 (15/84) ======================= q-point: ( 0.29 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 5.633 10.091 0.000) 11.557 1.253 ( 14.690 7.379 0.000) 16.439 1.325 ( -4.730 1.405 0.000) 4.934 1.499 ( 1.968 7.148 0.000) 7.414 1.567 ( 1.437 0.586 0.000) 1.552 1.650 ( -0.228 7.485 0.000) 7.488 1.745 ( -0.788 3.490 0.000) 3.578 1.773 ( -2.111 8.116 0.000) 8.386 1.838 ( -0.694 5.835 0.000) 5.876 1.891 ( 1.863 10.562 0.000) 10.725 1.904 ( -4.418 4.198 0.000) 6.094 1.974 ( 3.887 2.059 0.000) 4.399 2.175 ( -0.978 -0.337 0.000) 1.035 2.246 ( -5.371 1.760 0.000) 5.652 2.321 ( 3.243 0.266 0.000) 3.254 2.323 ( -0.206 -3.651 0.000) 3.657 2.425 ( 1.145 -3.130 0.000) 3.333 2.485 ( 0.509 1.913 0.000) 1.980 2.589 ( -1.909 1.291 0.000) 2.304 2.717 ( -9.822 12.081 0.000) 15.570 4.001 ( 2.559 18.224 0.000) 18.403 4.124 ( -0.929 18.643 0.000) 18.666 4.397 ( 1.597 -1.944 0.000) 2.516 4.442 ( -0.087 -3.116 0.000) 3.117 7.595 ( 0.617 0.685 0.000) 0.921 7.615 ( -0.020 0.046 0.000) 0.050 8.074 ( 0.858 -3.123 0.000) 3.239 8.104 ( 0.008 -7.812 0.000) 7.812 8.615 ( 0.199 -11.420 0.000) 11.422 8.645 ( -0.729 -13.988 0.000) 14.007 8.806 ( 0.020 -6.532 0.000) 6.532 8.901 ( -2.631 -8.407 0.000) 8.809 10.138 ( 0.346 12.873 0.000) 12.877 10.198 ( -2.086 11.931 0.000) 12.112 10.384 ( 3.609 8.216 0.000) 8.974 10.470 ( 2.117 4.453 0.000) 4.930 15.895 ( 2.673 9.007 0.000) 9.395 15.917 ( 2.584 3.511 0.000) 4.360 16.182 ( -8.326 13.406 0.000) 15.781 16.491 ( -13.729 13.981 0.000) 19.595 16.749 ( -0.202 -5.682 0.000) 5.686 16.853 ( -2.426 4.997 0.000) 5.555 17.389 ( 2.971 -10.319 0.000) 10.738 17.495 ( -2.525 -1.809 0.000) 3.106 108.768 ( 0.037 -1.043 0.000) 1.044 108.779 ( -0.235 -1.390 0.000) 1.410 108.794 ( 0.268 -2.181 0.000) 2.197 108.798 ( 0.365 -2.166 0.000) 2.196 ======================= Grid point 24 (16/84) ======================= q-point: ( 0.43 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 6.204 6.385 0.000) 8.903 1.223 ( -5.965 3.693 0.000) 7.015 1.494 ( 10.189 6.285 0.000) 11.972 1.562 ( 4.287 9.329 0.000) 10.267 1.613 ( 3.203 2.571 0.000) 4.107 1.633 ( -2.218 4.423 0.000) 4.948 1.677 ( -5.346 3.447 0.000) 6.361 1.690 ( -5.568 2.773 0.000) 6.220 1.837 ( 0.348 8.511 0.000) 8.518 1.848 ( -1.138 7.139 0.000) 7.229 1.955 ( 4.930 3.681 0.000) 6.153 2.040 ( -0.624 -0.900 0.000) 1.095 2.145 ( -2.044 4.659 0.000) 5.087 2.163 ( -0.974 0.750 0.000) 1.229 2.344 ( 2.264 -1.785 0.000) 2.883 2.389 ( 1.310 -0.821 0.000) 1.546 2.425 ( 0.600 -5.142 0.000) 5.177 2.480 ( -1.751 -2.402 0.000) 2.972 2.543 ( -1.776 8.786 0.000) 8.964 2.566 ( -4.792 14.703 0.000) 15.464 4.052 ( 2.704 18.499 0.000) 18.695 4.097 ( -2.003 18.545 0.000) 18.653 4.423 ( 1.071 -3.146 0.000) 3.323 4.437 ( -0.469 -3.588 0.000) 3.618 7.606 ( 0.527 0.038 0.000) 0.528 7.613 ( -0.247 -0.155 0.000) 0.291 8.090 ( 0.760 -4.479 0.000) 4.542 8.101 ( -0.378 -6.264 0.000) 6.275 8.621 ( 0.417 -11.736 0.000) 11.743 8.631 ( -0.705 -12.518 0.000) 12.538 8.817 ( 1.272 -6.727 0.000) 6.846 8.853 ( -2.375 -7.394 0.000) 7.767 10.148 ( 0.744 12.620 0.000) 12.642 10.167 ( -1.272 12.389 0.000) 12.455 10.448 ( 2.950 6.607 0.000) 7.236 10.484 ( -0.677 5.053 0.000) 5.098 15.907 ( 2.780 8.456 0.000) 8.901 16.014 ( -8.269 11.854 0.000) 14.453 16.068 ( 9.682 10.551 0.000) 14.320 16.261 ( -10.919 14.058 0.000) 17.800 16.759 ( 1.312 -3.907 0.000) 4.121 16.800 ( -2.927 -0.626 0.000) 2.993 17.433 ( 1.719 -7.144 0.000) 7.348 17.459 ( -1.374 -4.424 0.000) 4.632 108.770 ( 0.170 -1.292 0.000) 1.303 108.774 ( -0.243 -1.398 0.000) 1.419 108.799 ( 0.223 -2.261 0.000) 2.272 108.802 ( 0.005 -2.277 0.000) 2.277 ======================= Grid point 28 (17/84) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 0.000 8.292 0.000) 8.292 1.167 ( 0.000 14.007 0.000) 14.007 1.390 ( 0.000 -1.773 0.000) 1.773 1.529 ( 0.000 2.261 0.000) 2.261 1.576 ( 0.000 0.737 0.000) 0.737 1.683 ( 0.000 -1.161 0.000) 1.161 1.831 ( 0.000 5.409 0.000) 5.409 1.860 ( 0.000 1.383 0.000) 1.383 1.972 ( 0.000 -6.191 0.000) 6.191 2.028 ( 0.000 9.575 0.000) 9.575 2.034 ( 0.000 9.744 0.000) 9.744 2.140 ( 0.000 -1.967 0.000) 1.967 2.198 ( 0.000 -1.437 0.000) 1.437 2.212 ( 0.000 8.157 0.000) 8.157 2.318 ( 0.000 1.573 0.000) 1.573 2.438 ( 0.000 -2.929 0.000) 2.929 2.453 ( 0.000 9.051 0.000) 9.051 2.454 ( 0.000 -1.207 0.000) 1.207 2.620 ( 0.000 4.501 0.000) 4.501 3.042 ( 0.000 1.083 0.000) 1.083 4.258 ( 0.000 12.764 0.000) 12.764 4.385 ( 0.000 4.459 0.000) 4.459 4.427 ( 0.000 0.660 0.000) 0.660 4.476 ( 0.000 13.076 0.000) 13.076 7.631 ( 0.000 3.302 0.000) 3.302 7.639 ( 0.000 1.980 0.000) 1.980 7.957 ( 0.000 -5.782 0.000) 5.782 8.007 ( 0.000 -2.890 0.000) 2.890 8.409 ( 0.000 -8.609 0.000) 8.609 8.430 ( 0.000 -6.710 0.000) 6.710 8.675 ( 0.000 -7.351 0.000) 7.351 8.763 ( 0.000 -10.005 0.000) 10.005 10.359 ( 0.000 9.148 0.000) 9.148 10.455 ( 0.000 6.058 0.000) 6.058 10.456 ( 0.000 6.039 0.000) 6.039 10.469 ( 0.000 4.994 0.000) 4.994 15.852 ( 0.000 4.010 0.000) 4.010 16.047 ( 0.000 2.666 0.000) 2.666 16.556 ( 0.000 8.041 0.000) 8.041 16.635 ( 0.000 -6.767 0.000) 6.767 16.782 ( 0.000 1.365 0.000) 1.365 16.999 ( 0.000 -14.621 0.000) 14.621 17.332 ( 0.000 14.153 0.000) 14.153 17.604 ( 0.000 2.596 0.000) 2.596 108.750 ( 0.000 -1.250 0.000) 1.250 108.751 ( 0.000 -1.473 0.000) 1.473 108.758 ( 0.000 -1.393 0.000) 1.393 108.760 ( 0.000 -0.696 0.000) 0.696 ======================= Grid point 29 (18/84) ======================= q-point: ( 0.14 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( 8.299 6.386 0.000) 10.471 1.173 ( 0.681 12.724 0.000) 12.742 1.377 ( -1.198 -1.230 0.000) 1.716 1.542 ( 1.387 2.179 0.000) 2.583 1.576 ( 0.381 1.504 0.000) 1.552 1.737 ( 4.742 -0.427 0.000) 4.761 1.794 ( -3.349 2.452 0.000) 4.151 1.859 ( 0.113 1.087 0.000) 1.092 1.951 ( -2.002 1.498 0.000) 2.500 1.988 ( -2.159 4.607 0.000) 5.087 2.082 ( 1.947 8.832 0.000) 9.044 2.088 ( -4.478 -1.300 0.000) 4.663 2.205 ( -0.739 7.014 0.000) 7.052 2.210 ( 1.834 -0.448 0.000) 1.888 2.341 ( 1.665 1.150 0.000) 2.023 2.399 ( -4.349 -0.401 0.000) 4.367 2.448 ( 0.277 -2.261 0.000) 2.278 2.453 ( 0.032 8.687 0.000) 8.688 2.652 ( 2.408 3.850 0.000) 4.541 3.003 ( -3.997 2.446 0.000) 4.685 4.271 ( 1.321 12.547 0.000) 12.617 4.376 ( -0.705 4.891 0.000) 4.941 4.423 ( -0.410 0.564 0.000) 0.697 4.480 ( 0.164 11.871 0.000) 11.872 7.629 ( -0.115 3.119 0.000) 3.121 7.637 ( -0.177 1.905 0.000) 1.913 7.963 ( 0.593 -5.653 0.000) 5.684 8.009 ( 0.141 -3.076 0.000) 3.079 8.414 ( 0.450 -8.359 0.000) 8.371 8.431 ( 0.085 -6.637 0.000) 6.637 8.672 ( -0.185 -7.210 0.000) 7.213 8.755 ( -0.852 -9.596 0.000) 9.634 10.356 ( -0.201 9.042 0.000) 9.044 10.423 ( -1.829 6.920 0.000) 7.157 10.472 ( 1.570 5.611 0.000) 5.826 10.505 ( 2.190 3.858 0.000) 4.436 15.894 ( 4.403 3.980 0.000) 5.935 16.028 ( -1.360 3.479 0.000) 3.735 16.522 ( -3.556 8.941 0.000) 9.622 16.629 ( -0.148 -6.239 0.000) 6.241 16.769 ( -1.998 1.846 0.000) 2.720 17.057 ( 5.362 -13.624 0.000) 14.641 17.223 ( -10.443 13.841 0.000) 17.339 17.555 ( -5.024 0.616 0.000) 5.062 108.749 ( -0.116 -1.122 0.000) 1.128 108.752 ( 0.090 -1.508 0.000) 1.511 108.756 ( -0.166 -1.400 0.000) 1.410 108.761 ( 0.087 -1.002 0.000) 1.006 ======================= Grid point 30 (19/84) ======================= q-point: ( 0.29 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 1.761 9.799 0.000) 9.956 1.334 ( 4.578 1.475 0.000) 4.809 1.357 ( 3.393 1.201 0.000) 3.599 1.578 ( 2.275 1.245 0.000) 2.593 1.601 ( 2.364 2.513 0.000) 3.450 1.727 ( -3.541 -1.196 0.000) 3.738 1.818 ( 3.365 2.341 0.000) 4.099 1.867 ( 0.021 0.643 0.000) 0.643 1.876 ( -5.265 4.686 0.000) 7.048 1.972 ( 0.271 4.810 0.000) 4.817 2.015 ( -1.986 -0.068 0.000) 1.987 2.098 ( -0.385 6.164 0.000) 6.176 2.190 ( -0.462 4.100 0.000) 4.126 2.265 ( 3.390 0.773 0.000) 3.477 2.310 ( -4.490 2.495 0.000) 5.137 2.364 ( 0.691 0.617 0.000) 0.926 2.448 ( -0.425 -2.264 0.000) 2.303 2.451 ( -0.413 7.600 0.000) 7.611 2.691 ( 1.770 4.701 0.000) 5.023 2.905 ( -6.021 5.356 0.000) 8.058 4.307 ( 2.492 12.159 0.000) 12.411 4.366 ( -0.270 4.959 0.000) 4.967 4.414 ( -0.541 0.391 0.000) 0.668 4.473 ( -0.999 10.059 0.000) 10.108 7.628 ( -0.063 2.683 0.000) 2.684 7.633 ( -0.207 1.814 0.000) 1.826 7.978 ( 0.901 -5.320 0.000) 5.396 8.010 ( -0.009 -3.586 0.000) 3.586 8.423 ( 0.509 -7.731 0.000) 7.748 8.433 ( 0.091 -6.527 0.000) 6.528 8.671 ( 0.178 -6.954 0.000) 6.956 8.733 ( -1.409 -8.609 0.000) 8.723 10.354 ( 0.028 8.805 0.000) 8.805 10.392 ( -1.372 7.721 0.000) 7.842 10.509 ( 2.085 4.460 0.000) 4.923 10.541 ( 1.473 2.629 0.000) 3.014 15.981 ( 2.769 3.392 0.000) 4.379 16.063 ( 7.952 7.429 0.000) 10.883 16.418 ( -7.828 10.631 0.000) 13.202 16.639 ( 1.162 -4.943 0.000) 5.077 16.686 ( -6.802 5.778 0.000) 8.925 16.995 ( -12.791 8.578 0.000) 15.401 17.169 ( 5.900 -11.702 0.000) 13.105 17.440 ( -6.171 -3.542 0.000) 7.115 108.747 ( -0.108 -1.048 0.000) 1.054 108.752 ( -0.230 -1.290 0.000) 1.310 108.755 ( 0.159 -1.698 0.000) 1.706 108.762 ( 0.023 -1.459 0.000) 1.459 ======================= Grid point 31 (20/84) ======================= q-point: ( 0.43 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 2.887 6.646 0.000) 7.246 1.297 ( -3.020 3.601 0.000) 4.700 1.510 ( 7.389 -1.911 0.000) 7.632 1.608 ( -0.877 -2.728 0.000) 2.865 1.643 ( 1.223 0.816 0.000) 1.470 1.659 ( -2.822 -0.406 0.000) 2.851 1.805 ( -1.252 5.255 0.000) 5.402 1.827 ( -2.744 4.595 0.000) 5.352 1.900 ( 5.533 2.586 0.000) 6.108 1.977 ( -0.771 6.506 0.000) 6.552 2.018 ( 0.848 3.734 0.000) 3.829 2.054 ( -3.777 3.115 0.000) 4.896 2.201 ( 1.658 0.816 0.000) 1.848 2.240 ( -2.487 1.648 0.000) 2.984 2.331 ( 3.038 1.607 0.000) 3.437 2.367 ( -0.559 -0.697 0.000) 0.893 2.434 ( -0.737 0.811 0.000) 1.096 2.436 ( -0.945 6.283 0.000) 6.353 2.728 ( 2.514 6.537 0.000) 7.004 2.797 ( -4.946 7.239 0.000) 8.767 4.353 ( 1.803 10.606 0.000) 10.759 4.365 ( 0.036 5.683 0.000) 5.683 4.411 ( 0.656 1.887 0.000) 1.998 4.443 ( -2.119 7.683 0.000) 7.969 7.628 ( 0.059 2.220 0.000) 2.221 7.630 ( -0.147 1.903 0.000) 1.909 7.994 ( 0.825 -4.852 0.000) 4.921 8.007 ( -0.433 -4.250 0.000) 4.272 8.431 ( 0.268 -7.041 0.000) 7.046 8.434 ( -0.028 -6.609 0.000) 6.609 8.682 ( 0.931 -6.982 0.000) 7.044 8.705 ( -1.453 -7.578 0.000) 7.716 10.358 ( 0.448 8.520 0.000) 8.532 10.371 ( -0.909 8.192 0.000) 8.242 10.543 ( 1.406 3.113 0.000) 3.416 10.556 ( 0.064 2.335 0.000) 2.335 16.059 ( 6.774 7.190 0.000) 9.878 16.233 ( -10.851 10.304 0.000) 14.964 16.280 ( 13.574 10.235 0.000) 17.001 16.524 ( -11.021 12.187 0.000) 16.432 16.676 ( 3.043 -4.161 0.000) 5.155 16.779 ( -8.865 -1.674 0.000) 9.021 17.267 ( 4.515 -9.523 0.000) 10.539 17.345 ( -4.175 -7.020 0.000) 8.168 108.746 ( 0.020 -1.117 0.000) 1.117 108.748 ( -0.174 -1.225 0.000) 1.238 108.758 ( 0.186 -1.773 0.000) 1.783 108.761 ( -0.110 -1.725 0.000) 1.729 ======================= Grid point 35 (21/84) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 0.000 4.677 0.000) 4.677 1.345 ( 0.000 -2.853 0.000) 2.853 1.417 ( 0.000 10.925 0.000) 10.925 1.580 ( 0.000 2.601 0.000) 2.601 1.599 ( 0.000 1.465 0.000) 1.465 1.659 ( 0.000 -1.263 0.000) 1.263 1.839 ( 0.000 -3.340 0.000) 3.340 1.847 ( 0.000 -6.036 0.000) 6.036 1.897 ( 0.000 2.452 0.000) 2.452 2.046 ( 0.000 -4.937 0.000) 4.937 2.186 ( 0.000 5.390 0.000) 5.390 2.191 ( 0.000 5.916 0.000) 5.916 2.245 ( 0.000 4.935 0.000) 4.935 2.362 ( 0.000 4.916 0.000) 4.916 2.370 ( 0.000 3.048 0.000) 3.048 2.381 ( 0.000 -2.614 0.000) 2.614 2.460 ( 0.000 2.412 0.000) 2.412 2.639 ( 0.000 9.593 0.000) 9.593 2.647 ( 0.000 -2.050 0.000) 2.050 2.990 ( 0.000 -5.995 0.000) 5.995 4.442 ( 0.000 5.658 0.000) 5.658 4.461 ( 0.000 2.262 0.000) 2.262 4.512 ( 0.000 7.366 0.000) 7.366 4.642 ( 0.000 3.701 0.000) 3.701 7.692 ( 0.000 3.351 0.000) 3.351 7.712 ( 0.000 4.805 0.000) 4.805 7.857 ( 0.000 -4.647 0.000) 4.647 7.929 ( 0.000 -5.049 0.000) 5.049 8.329 ( 0.000 0.400 0.000) 0.400 8.362 ( 0.000 -0.108 0.000) 0.108 8.531 ( 0.000 -6.887 0.000) 6.887 8.569 ( 0.000 -9.310 0.000) 9.310 10.497 ( 0.000 4.844 0.000) 4.844 10.540 ( 0.000 2.458 0.000) 2.458 10.542 ( 0.000 2.795 0.000) 2.795 10.544 ( 0.000 2.530 0.000) 2.530 15.938 ( 0.000 4.712 0.000) 4.712 16.078 ( 0.000 -0.051 0.000) 0.051 16.531 ( 0.000 -2.686 0.000) 2.686 16.686 ( 0.000 5.197 0.000) 5.197 16.735 ( 0.000 -11.543 0.000) 11.543 16.794 ( 0.000 -0.340 0.000) 0.340 17.554 ( 0.000 7.917 0.000) 7.917 17.648 ( 0.000 1.557 0.000) 1.557 108.729 ( 0.000 -0.724 0.000) 0.724 108.734 ( 0.000 -0.389 0.000) 0.389 108.734 ( 0.000 -0.911 0.000) 0.911 108.745 ( 0.000 -0.716 0.000) 0.716 ======================= Grid point 36 (22/84) ======================= q-point: ( 0.14 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( 4.975 3.188 0.000) 5.909 1.346 ( 0.278 -1.873 0.000) 1.894 1.400 ( -1.502 9.911 0.000) 10.024 1.583 ( 0.041 1.572 0.000) 1.573 1.613 ( 1.600 2.128 0.000) 2.663 1.709 ( 4.539 -2.223 0.000) 5.054 1.767 ( -4.165 -2.572 0.000) 4.895 1.882 ( 0.434 -5.687 0.000) 5.703 1.893 ( -0.217 2.257 0.000) 2.267 2.019 ( -2.380 -3.870 0.000) 4.543 2.145 ( -2.171 7.578 0.000) 7.883 2.210 ( 0.354 4.153 0.000) 4.168 2.266 ( 1.598 3.631 0.000) 3.967 2.334 ( -1.964 5.024 0.000) 5.395 2.366 ( -1.763 -2.640 0.000) 3.175 2.387 ( 0.689 2.505 0.000) 2.598 2.460 ( 0.481 4.025 0.000) 4.053 2.635 ( -0.474 9.318 0.000) 9.330 2.671 ( 2.224 -2.221 0.000) 3.143 2.970 ( -2.087 -5.360 0.000) 5.752 4.447 ( 0.628 5.074 0.000) 5.113 4.458 ( -0.186 2.666 0.000) 2.673 4.502 ( -0.956 7.284 0.000) 7.346 4.636 ( -0.689 3.461 0.000) 3.529 7.691 ( -0.138 3.457 0.000) 3.460 7.708 ( -0.333 4.768 0.000) 4.779 7.862 ( 0.560 -4.789 0.000) 4.822 7.927 ( -0.183 -5.171 0.000) 5.174 8.336 ( 0.687 0.383 0.000) 0.787 8.364 ( 0.224 -0.069 0.000) 0.234 8.532 ( 0.059 -6.774 0.000) 6.774 8.568 ( -0.134 -8.998 0.000) 8.999 10.494 ( -0.245 4.931 0.000) 4.937 10.525 ( -0.925 3.547 0.000) 3.666 10.548 ( 0.731 2.068 0.000) 2.193 10.560 ( 0.835 1.595 0.000) 1.800 15.971 ( 3.486 3.958 0.000) 5.274 16.078 ( 0.863 0.816 0.000) 1.188 16.545 ( 1.741 -1.172 0.000) 2.099 16.669 ( -1.837 5.951 0.000) 6.228 16.788 ( -0.992 -0.165 0.000) 1.006 16.801 ( 6.126 -11.792 0.000) 13.288 17.440 ( -11.537 7.847 0.000) 13.953 17.563 ( -8.702 -0.049 0.000) 8.702 108.729 ( -0.010 -0.769 0.000) 0.769 108.733 ( -0.124 -0.886 0.000) 0.894 108.733 ( -0.101 -0.428 0.000) 0.439 108.744 ( -0.180 -0.762 0.000) 0.783 ======================= Grid point 37 (23/84) ======================= q-point: ( 0.29 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 2.314 0.447 0.000) 2.357 1.363 ( 4.158 -0.263 0.000) 4.167 1.373 ( -1.147 7.839 0.000) 7.922 1.572 ( -1.354 -1.893 0.000) 2.327 1.652 ( 1.934 2.548 0.000) 3.199 1.703 ( -2.465 0.386 0.000) 2.495 1.780 ( 1.591 -3.763 0.000) 4.085 1.857 ( -2.776 -4.638 0.000) 5.406 1.917 ( 3.560 2.301 0.000) 4.239 1.992 ( 0.810 -1.387 0.000) 1.606 2.120 ( -0.431 7.562 0.000) 7.574 2.204 ( -1.232 4.770 0.000) 4.926 2.277 ( -1.640 -0.466 0.000) 1.705 2.291 ( -2.513 5.498 0.000) 6.045 2.329 ( -0.725 -1.219 0.000) 1.419 2.391 ( -0.359 1.314 0.000) 1.362 2.488 ( 2.385 6.287 0.000) 6.724 2.619 ( -1.260 8.647 0.000) 8.738 2.719 ( 2.746 -2.010 0.000) 3.403 2.915 ( -3.606 -3.791 0.000) 5.232 4.451 ( -0.191 2.898 0.000) 2.905 4.473 ( 1.852 4.567 0.000) 4.929 4.481 ( -1.208 6.740 0.000) 6.848 4.614 ( -1.738 3.082 0.000) 3.538 7.688 ( -0.055 3.715 0.000) 3.715 7.701 ( -0.422 4.622 0.000) 4.641 7.876 ( 0.875 -5.118 0.000) 5.192 7.921 ( -0.461 -5.417 0.000) 5.437 8.351 ( 0.867 0.349 0.000) 0.935 8.369 ( 0.226 0.045 0.000) 0.230 8.535 ( 0.328 -6.603 0.000) 6.611 8.564 ( -0.342 -8.211 0.000) 8.218 10.490 ( -0.128 5.019 0.000) 5.020 10.509 ( -0.783 4.185 0.000) 4.258 10.564 ( 0.842 1.186 0.000) 1.455 10.573 ( 0.571 0.615 0.000) 0.839 16.054 ( 5.376 4.077 0.000) 6.747 16.166 ( 9.450 1.897 0.000) 9.639 16.592 ( 2.994 1.601 0.000) 3.395 16.604 ( -5.944 7.865 0.000) 9.859 16.748 ( -3.096 0.836 0.000) 3.207 16.932 ( 7.149 -11.896 0.000) 13.879 17.153 ( -18.297 6.817 0.000) 19.526 17.360 ( -11.251 -4.402 0.000) 12.081 108.729 ( -0.004 -0.857 0.000) 0.857 108.730 ( -0.111 -0.832 0.000) 0.839 108.731 ( -0.147 -0.510 0.000) 0.530 108.739 ( -0.261 -0.873 0.000) 0.911 ======================= Grid point 38 (24/84) ======================= q-point: ( 0.43 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( 0.102 2.722 0.000) 2.724 1.361 ( -0.166 5.399 0.000) 5.401 1.461 ( 4.736 -2.666 0.000) 5.435 1.532 ( -2.845 -3.986 0.000) 4.897 1.668 ( 0.009 1.844 0.000) 1.844 1.673 ( -0.841 1.755 0.000) 1.946 1.783 ( -0.036 -3.663 0.000) 3.664 1.803 ( -2.319 -3.180 0.000) 3.935 2.011 ( 6.043 2.985 0.000) 6.740 2.061 ( 5.188 0.465 0.000) 5.208 2.107 ( -2.446 2.817 0.000) 3.731 2.150 ( -4.343 6.510 0.000) 7.826 2.230 ( -1.276 -0.062 0.000) 1.277 2.245 ( -2.169 5.047 0.000) 5.493 2.346 ( 1.588 -0.209 0.000) 1.601 2.374 ( -1.297 0.403 0.000) 1.358 2.539 ( 2.761 7.479 0.000) 7.972 2.586 ( -2.221 8.017 0.000) 8.319 2.775 ( 3.263 -1.666 0.000) 3.664 2.843 ( -3.915 -2.231 0.000) 4.506 4.451 ( 0.229 4.050 0.000) 4.057 4.461 ( -0.838 5.533 0.000) 5.596 4.518 ( 2.806 3.619 0.000) 4.579 4.572 ( -2.691 3.062 0.000) 4.077 7.689 ( 0.143 4.033 0.000) 4.035 7.694 ( -0.319 4.356 0.000) 4.368 7.894 ( 0.922 -5.431 0.000) 5.509 7.910 ( -0.756 -5.549 0.000) 5.601 8.365 ( 0.540 0.300 0.000) 0.618 8.371 ( -0.069 0.193 0.000) 0.206 8.544 ( 0.585 -6.727 0.000) 6.753 8.555 ( -0.561 -7.322 0.000) 7.343 10.490 ( 0.170 4.926 0.000) 4.929 10.497 ( -0.511 4.638 0.000) 4.666 10.577 ( 0.463 0.366 0.000) 0.590 10.580 ( 0.105 0.120 0.000) 0.159 16.201 ( 10.447 7.103 0.000) 12.633 16.418 ( 16.790 0.866 0.000) 16.813 16.425 ( -12.242 9.052 0.000) 15.225 16.649 ( 2.935 4.436 0.000) 5.319 16.688 ( -3.871 -1.301 0.000) 4.084 16.786 ( -19.086 8.109 0.000) 20.738 17.059 ( 6.412 -11.260 0.000) 12.958 17.184 ( -7.479 -9.103 0.000) 11.781 108.728 ( -0.049 -0.721 0.000) 0.723 108.728 ( -0.084 -0.607 0.000) 0.613 108.731 ( 0.128 -0.956 0.000) 0.964 108.734 ( -0.230 -0.966 0.000) 0.993 ======================= Grid point 42 (25/84) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( 0.000 -3.682 0.000) 3.682 1.279 ( 0.000 3.682 0.000) 3.682 1.582 ( 0.000 -4.500 0.000) 4.500 1.582 ( 0.000 4.500 0.000) 4.500 1.630 ( 0.000 -1.606 0.000) 1.606 1.630 ( 0.000 1.606 0.000) 1.606 1.777 ( 0.000 -0.735 0.000) 0.735 1.777 ( 0.000 0.735 0.000) 0.735 1.959 ( 0.000 -3.760 0.000) 3.760 1.959 ( 0.000 3.760 0.000) 3.760 2.244 ( 0.000 -0.310 0.000) 0.310 2.244 ( 0.000 0.310 0.000) 0.310 2.328 ( 0.000 -3.033 0.000) 3.033 2.328 ( 0.000 3.033 0.000) 3.033 2.408 ( 0.000 -0.112 0.000) 0.112 2.408 ( 0.000 0.112 0.000) 0.112 2.556 ( 0.000 -6.132 0.000) 6.132 2.556 ( 0.000 6.132 0.000) 6.132 2.830 ( 0.000 -9.389 0.000) 9.389 2.830 ( 0.000 9.389 0.000) 9.389 4.492 ( 0.000 -0.146 0.000) 0.146 4.492 ( 0.000 0.146 0.000) 0.146 4.634 ( 0.000 -4.010 0.000) 4.010 4.634 ( 0.000 4.010 0.000) 4.010 7.768 ( 0.000 -4.233 0.000) 4.233 7.768 ( 0.000 4.233 0.000) 4.233 7.818 ( 0.000 -5.735 0.000) 5.735 7.818 ( 0.000 5.735 0.000) 5.735 8.406 ( 0.000 -6.677 0.000) 6.677 8.406 ( 0.000 6.677 0.000) 6.677 8.413 ( 0.000 -4.719 0.000) 4.719 8.413 ( 0.000 4.719 0.000) 4.719 10.555 ( 0.000 -1.048 0.000) 1.048 10.555 ( 0.000 1.048 0.000) 1.048 10.569 ( 0.000 -0.008 0.000) 0.008 10.569 ( 0.000 0.008 0.000) 0.008 16.032 ( 0.000 -4.221 0.000) 4.221 16.032 ( 0.000 4.221 0.000) 4.221 16.559 ( 0.000 -5.637 0.000) 5.637 16.559 ( 0.000 5.637 0.000) 5.637 16.764 ( 0.000 -2.719 0.000) 2.719 16.764 ( 0.000 2.719 0.000) 2.719 17.649 ( 0.000 -1.919 0.000) 1.919 17.649 ( 0.000 1.919 0.000) 1.919 108.723 ( 0.000 -0.147 0.000) 0.147 108.723 ( 0.000 0.147 0.000) 0.147 108.734 ( 0.000 -0.347 0.000) 0.347 108.734 ( 0.000 0.347 0.000) 0.347 ======================= Grid point 44 (26/84) ======================= q-point: ( 0.14 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( 2.375 -2.419 0.000) 3.390 1.304 ( 2.375 2.419 0.000) 3.390 1.555 ( -2.559 -5.161 0.000) 5.760 1.555 ( -2.559 5.161 0.000) 5.760 1.659 ( 2.772 -2.514 0.000) 3.742 1.659 ( 2.772 2.514 0.000) 3.742 1.775 ( -0.420 -3.978 0.000) 4.000 1.775 ( -0.420 3.978 0.000) 4.000 1.947 ( -0.801 -3.242 0.000) 3.339 1.947 ( -0.801 3.242 0.000) 3.339 2.242 ( -0.230 -1.618 0.000) 1.634 2.242 ( -0.230 1.618 0.000) 1.634 2.316 ( -1.315 -2.217 0.000) 2.578 2.316 ( -1.315 2.217 0.000) 2.578 2.401 ( -0.711 -1.434 0.000) 1.600 2.401 ( -0.711 1.434 0.000) 1.600 2.577 ( 2.081 -6.475 0.000) 6.801 2.577 ( 2.081 6.475 0.000) 6.801 2.820 ( -1.138 -9.021 0.000) 9.092 2.820 ( -1.138 9.021 0.000) 9.092 4.492 ( 0.137 -0.487 0.000) 0.506 4.492 ( 0.137 0.487 0.000) 0.506 4.625 ( -0.983 -4.118 0.000) 4.234 4.625 ( -0.983 4.118 0.000) 4.234 7.770 ( 0.189 -4.437 0.000) 4.441 7.770 ( 0.189 4.437 0.000) 4.441 7.815 ( -0.331 -5.782 0.000) 5.791 7.815 ( -0.331 5.782 0.000) 5.791 8.410 ( 0.420 -6.450 0.000) 6.464 8.410 ( 0.420 6.450 0.000) 6.464 8.415 ( 0.213 -4.661 0.000) 4.666 8.415 ( 0.213 4.661 0.000) 4.666 10.555 ( 0.086 -1.330 0.000) 1.333 10.555 ( 0.086 1.330 0.000) 1.333 10.568 ( -0.136 -0.821 0.000) 0.832 10.568 ( -0.136 0.821 0.000) 0.832 16.048 ( 2.196 -3.337 0.000) 3.995 16.048 ( 2.196 3.337 0.000) 3.995 16.607 ( 4.650 -7.132 0.000) 8.514 16.607 ( 4.650 7.132 0.000) 8.514 16.757 ( -0.863 -2.963 0.000) 3.086 16.757 ( -0.863 2.963 0.000) 3.086 17.540 ( -11.100 -2.624 0.000) 11.406 17.540 ( -11.100 2.624 0.000) 11.406 108.723 ( -0.076 -0.123 0.000) 0.145 108.723 ( -0.076 0.123 0.000) 0.145 108.732 ( -0.182 -0.315 0.000) 0.364 108.732 ( -0.182 0.315 0.000) 0.364 ======================= Grid point 46 (27/84) ======================= q-point: ( 0.29 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( 3.018 -0.277 0.000) 3.031 1.357 ( 3.018 0.277 0.000) 3.031 1.501 ( -2.830 -5.063 0.000) 5.801 1.501 ( -2.830 5.063 0.000) 5.801 1.708 ( 1.545 -3.240 0.000) 3.590 1.708 ( 1.545 3.240 0.000) 3.590 1.757 ( -1.418 -4.604 0.000) 4.818 1.757 ( -1.418 4.604 0.000) 4.818 1.957 ( 2.652 -1.994 0.000) 3.318 1.957 ( 2.652 1.994 0.000) 3.318 2.226 ( -2.155 -3.478 0.000) 4.091 2.226 ( -2.155 3.478 0.000) 4.091 2.293 ( -0.332 -2.857 0.000) 2.876 2.293 ( -0.332 2.857 0.000) 2.876 2.381 ( -1.477 -2.701 0.000) 3.078 2.381 ( -1.477 2.701 0.000) 3.078 2.627 ( 3.000 -6.615 0.000) 7.264 2.627 ( 3.000 6.615 0.000) 7.264 2.788 ( -2.173 -8.103 0.000) 8.389 2.788 ( -2.173 8.103 0.000) 8.389 4.500 ( 0.804 -1.278 0.000) 1.510 4.500 ( 0.804 1.278 0.000) 1.510 4.598 ( -1.781 -4.137 0.000) 4.504 4.598 ( -1.781 4.137 0.000) 4.504 7.775 ( 0.382 -4.894 0.000) 4.909 7.775 ( 0.382 4.894 0.000) 4.909 7.806 ( -0.547 -5.817 0.000) 5.842 7.806 ( -0.547 5.817 0.000) 5.842 8.419 ( 0.488 -5.899 0.000) 5.919 8.419 ( 0.488 5.899 0.000) 5.919 8.420 ( 0.336 -4.626 0.000) 4.638 8.420 ( 0.336 4.626 0.000) 4.638 10.557 ( 0.106 -1.830 0.000) 1.833 10.557 ( 0.106 1.830 0.000) 1.833 10.565 ( -0.182 -1.540 0.000) 1.551 10.565 ( -0.182 1.540 0.000) 1.551 16.137 ( 7.684 -3.741 0.000) 8.546 16.137 ( 7.684 3.741 0.000) 8.546 16.713 ( 6.120 -9.519 0.000) 11.317 16.713 ( 6.120 9.519 0.000) 11.317 16.720 ( -3.672 -3.667 0.000) 5.189 16.720 ( -3.672 3.667 0.000) 5.189 17.267 ( -16.559 -5.026 0.000) 17.305 17.267 ( -16.559 5.026 0.000) 17.305 108.721 ( -0.062 -0.063 0.000) 0.089 108.721 ( -0.062 0.063 0.000) 0.089 108.728 ( -0.260 -0.238 0.000) 0.353 108.728 ( -0.260 0.238 0.000) 0.353 ======================= Grid point 48 (28/84) ======================= q-point: ( 0.43 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 2.559 -2.443 0.000) 3.538 1.410 ( 2.559 2.443 0.000) 3.538 1.454 ( -2.266 -4.108 0.000) 4.691 1.454 ( -2.266 4.108 0.000) 4.691 1.716 ( 0.075 -2.952 0.000) 2.953 1.716 ( 0.075 2.952 0.000) 2.953 1.729 ( -1.300 -3.672 0.000) 3.895 1.729 ( -1.300 3.672 0.000) 3.895 2.045 ( 5.946 -1.358 0.000) 6.099 2.045 ( 5.946 1.358 0.000) 6.099 2.154 ( -5.158 -2.250 0.000) 5.627 2.154 ( -5.158 2.250 0.000) 5.627 2.310 ( 1.758 -3.902 0.000) 4.280 2.310 ( 1.758 3.902 0.000) 4.280 2.347 ( -2.008 -3.609 0.000) 4.129 2.347 ( -2.008 3.609 0.000) 4.129 2.684 ( 3.080 -6.646 0.000) 7.325 2.684 ( 3.080 6.646 0.000) 7.325 2.740 ( -2.834 -7.145 0.000) 7.687 2.740 ( -2.834 7.145 0.000) 7.687 4.524 ( 1.697 -2.481 0.000) 3.006 4.524 ( 1.697 2.481 0.000) 3.006 4.561 ( -2.103 -3.599 0.000) 4.169 4.561 ( -2.103 3.599 0.000) 4.169 7.784 ( 0.540 -5.357 0.000) 5.384 7.784 ( 0.540 5.357 0.000) 5.384 7.795 ( -0.608 -5.684 0.000) 5.717 7.795 ( -0.608 5.685 0.000) 5.717 8.426 ( 0.201 -4.823 0.000) 4.827 8.426 ( 0.201 4.823 0.000) 4.827 8.426 ( 0.179 -5.287 0.000) 5.290 8.426 ( 0.179 5.287 0.000) 5.290 10.559 ( 0.103 -2.122 0.000) 2.125 10.559 ( 0.103 2.122 0.000) 2.125 10.562 ( -0.143 -2.018 0.000) 2.023 10.562 ( -0.143 2.018 0.000) 2.023 16.338 ( 13.276 -6.461 0.000) 14.765 16.338 ( 13.276 6.461 0.000) 14.765 16.587 ( -11.213 -7.003 0.000) 13.220 16.587 ( -11.213 7.003 0.000) 13.220 16.830 ( 6.582 -11.367 0.000) 13.135 16.830 ( 6.582 11.367 0.000) 13.135 16.988 ( -11.522 -10.400 0.000) 15.521 16.988 ( -11.522 10.400 0.000) 15.521 108.721 ( 0.055 -0.059 0.000) 0.081 108.721 ( 0.055 0.059 0.000) 0.081 108.723 ( -0.199 -0.146 0.000) 0.246 108.723 ( -0.199 0.146 0.000) 0.246 ======================= Grid point 91 (29/84) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.288 ( 0.000 0.000 15.285) 15.285 0.306 ( 0.000 0.000 16.377) 16.377 0.515 ( 0.000 0.000 27.248) 27.248 1.063 ( 0.000 0.000 -10.391) 10.391 1.179 ( 0.000 0.000 -0.775) 0.775 1.198 ( 0.000 0.000 -14.384) 14.384 1.254 ( 0.000 0.000 -1.025) 1.025 1.488 ( 0.000 0.000 8.785) 8.785 1.501 ( 0.000 0.000 4.581) 4.581 1.772 ( 0.000 0.000 -9.716) 9.716 1.777 ( 0.000 0.000 12.057) 12.057 1.804 ( 0.000 0.000 -2.300) 2.300 1.864 ( 0.000 0.000 -7.400) 7.400 2.199 ( 0.000 0.000 -3.086) 3.086 2.338 ( 0.000 0.000 0.295) 0.295 2.402 ( 0.000 0.000 -1.487) 1.487 2.564 ( 0.000 0.000 2.216) 2.216 2.666 ( 0.000 0.000 -1.132) 1.132 2.926 ( 0.000 0.000 3.674) 3.674 3.049 ( 0.000 0.000 0.280) 0.280 3.073 ( 0.000 0.000 -0.303) 0.303 3.131 ( 0.000 0.000 -1.660) 1.660 4.490 ( 0.000 0.000 1.059) 1.059 4.576 ( 0.000 0.000 -1.027) 1.027 7.561 ( 0.000 0.000 0.739) 0.739 7.628 ( 0.000 0.000 -0.915) 0.915 8.630 ( 0.000 0.000 1.579) 1.579 8.724 ( 0.000 0.000 -0.807) 0.807 9.065 ( 0.000 0.000 0.142) 0.142 9.077 ( 0.000 0.000 -0.145) 0.145 9.423 ( 0.000 0.000 0.259) 0.259 9.439 ( 0.000 0.000 -0.165) 0.165 9.527 ( 0.000 0.000 0.160) 0.160 9.540 ( 0.000 0.000 -0.164) 0.164 9.802 ( 0.000 0.000 2.330) 2.330 10.010 ( 0.000 0.000 -2.724) 2.724 15.242 ( 0.000 0.000 1.099) 1.099 15.395 ( 0.000 0.000 -4.266) 4.266 15.577 ( 0.000 0.000 5.158) 5.158 15.803 ( 0.000 0.000 -1.984) 1.984 16.613 ( 0.000 0.000 0.197) 0.197 16.669 ( 0.000 0.000 -1.565) 1.565 17.318 ( 0.000 0.000 6.811) 6.811 17.798 ( 0.000 0.000 -5.350) 5.350 108.786 ( 0.000 0.000 0.614) 0.614 108.845 ( 0.000 0.000 -1.084) 1.084 108.874 ( 0.000 0.000 0.397) 0.397 108.877 ( 0.000 0.000 0.062) 0.062 ======================= Grid point 92 (30/84) ======================= q-point: ( 0.14 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.391 ( 9.348 0.000 11.022) 14.453 0.410 ( 11.630 0.000 10.276) 15.519 0.824 ( 25.155 0.000 17.127) 30.432 1.085 ( 2.245 0.000 -10.133) 10.379 1.157 ( -2.396 0.000 0.150) 2.401 1.170 ( -1.629 0.000 -11.562) 11.677 1.256 ( 0.101 0.000 -1.536) 1.539 1.476 ( -3.217 0.000 5.083) 6.015 1.488 ( 0.182 0.000 8.248) 8.250 1.713 ( -2.925 0.000 8.578) 9.063 1.782 ( -2.269 0.000 -2.092) 3.086 1.826 ( 1.539 0.000 -4.027) 4.311 1.910 ( 3.683 0.000 -12.316) 12.855 2.187 ( -3.523 0.000 -3.843) 5.213 2.313 ( 1.373 0.000 2.068) 2.482 2.468 ( 0.986 0.000 0.270) 1.022 2.520 ( 0.633 0.000 0.760) 0.989 2.620 ( -4.566 0.000 -0.838) 4.642 2.888 ( -3.963 0.000 2.697) 4.793 3.051 ( 0.231 0.000 0.247) 0.338 3.073 ( -0.018 0.000 -0.277) 0.278 3.082 ( -4.764 0.000 -2.645) 5.449 4.524 ( 3.381 0.000 1.083) 3.550 4.608 ( 2.639 0.000 -0.506) 2.687 7.584 ( 2.272 0.000 0.746) 2.391 7.634 ( 0.660 0.000 -0.684) 0.950 8.356 ( -10.443 0.000 12.227) 16.079 8.768 ( -3.791 0.000 -6.457) 7.488 9.066 ( 0.112 0.000 0.129) 0.171 9.077 ( -0.006 0.000 -0.131) 0.131 9.415 ( -0.168 0.000 0.239) 0.292 9.435 ( -0.270 0.000 -0.148) 0.308 9.526 ( -0.025 0.000 0.145) 0.148 9.538 ( -0.156 0.000 -0.148) 0.215 9.618 ( -1.443 0.000 12.174) 12.259 10.242 ( 2.698 0.000 -12.423) 12.712 15.260 ( 1.856 0.000 1.053) 2.134 15.405 ( 0.923 0.000 -3.973) 4.079 15.580 ( 0.339 0.000 4.777) 4.789 15.790 ( -1.336 0.000 -1.852) 2.283 16.654 ( 3.862 0.000 -1.753) 4.241 16.963 ( 15.512 0.000 -7.583) 17.267 17.273 ( -2.819 0.000 2.359) 3.676 17.774 ( -2.811 0.000 -5.413) 6.100 108.792 ( 0.645 0.000 0.558) 0.853 108.835 ( -0.435 0.000 -0.221) 0.488 108.873 ( 0.552 0.000 0.190) 0.583 108.916 ( 1.151 0.000 -2.073) 2.371 ======================= Grid point 93 (31/84) ======================= q-point: ( 0.29 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 11.043 0.000 6.770) 12.953 0.668 ( 14.645 0.000 4.490) 15.318 1.082 ( -5.006 0.000 -0.881) 5.083 1.143 ( 3.010 0.000 -5.927) 6.647 1.173 ( 3.119 0.000 -7.568) 8.185 1.254 ( -0.407 0.000 -2.495) 2.528 1.327 ( 25.810 0.000 9.913) 27.648 1.369 ( -7.529 0.000 5.906) 9.570 1.503 ( 1.661 0.000 6.246) 6.463 1.702 ( 0.737 0.000 5.730) 5.777 1.722 ( -4.023 0.000 -1.373) 4.251 1.729 ( -8.076 0.000 -4.944) 9.469 2.005 ( -2.938 0.000 -0.875) 3.066 2.124 ( 5.312 0.000 -9.676) 11.038 2.377 ( 3.726 0.000 1.383) 3.974 2.474 ( -0.076 0.000 -0.619) 0.623 2.479 ( -8.171 0.000 2.186) 8.458 2.565 ( 0.170 0.000 0.754) 0.773 2.801 ( -4.141 0.000 -0.289) 4.151 2.965 ( -7.277 0.000 -4.502) 8.557 3.057 ( 0.355 0.000 0.156) 0.388 3.072 ( -0.090 0.000 -0.205) 0.224 4.601 ( 4.353 0.000 1.094) 4.488 4.659 ( 2.537 0.000 0.385) 2.566 7.635 ( 2.797 0.000 1.113) 3.011 7.652 ( 1.224 0.000 -0.014) 1.224 8.269 ( -0.370 0.000 4.573) 4.588 8.636 ( -9.056 0.000 -5.997) 10.862 9.069 ( 0.176 0.000 0.090) 0.198 9.077 ( -0.042 0.000 -0.091) 0.100 9.422 ( 0.611 0.000 -0.174) 0.635 9.433 ( -0.015 0.000 -0.113) 0.114 9.526 ( 0.009 0.000 0.102) 0.103 9.535 ( -0.237 0.000 -0.104) 0.258 9.670 ( 5.533 0.000 8.448) 10.099 10.165 ( -8.348 0.000 -5.815) 10.174 15.307 ( 2.951 0.000 0.883) 3.080 15.420 ( 0.280 0.000 -2.644) 2.659 15.595 ( 1.507 0.000 3.203) 3.539 15.753 ( -2.516 0.000 -1.440) 2.899 16.748 ( 5.850 0.000 1.540) 6.049 17.067 ( -2.635 0.000 9.951) 10.294 17.307 ( 6.387 0.000 -11.649) 13.285 17.694 ( -5.519 0.000 -5.763) 7.979 108.807 ( 0.934 0.000 0.436) 1.031 108.831 ( -0.041 0.000 0.030) 0.050 108.883 ( 0.519 0.000 -0.087) 0.526 108.918 ( -0.550 0.000 -1.238) 1.355 ======================= Grid point 94 (32/84) ======================= q-point: ( 0.43 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( 10.050 0.000 4.179) 10.884 0.937 ( 13.562 0.000 2.599) 13.809 0.959 ( -7.916 0.000 2.070) 8.182 1.165 ( -9.969 0.000 1.421) 10.069 1.198 ( 2.590 0.000 -4.817) 5.469 1.237 ( -1.475 0.000 -3.393) 3.700 1.310 ( 7.776 0.000 -2.875) 8.290 1.503 ( -10.927 0.000 -4.012) 11.640 1.555 ( 3.802 0.000 2.951) 4.813 1.638 ( -4.711 0.000 0.178) 4.715 1.756 ( 6.573 0.000 3.416) 7.408 1.828 ( 17.745 0.000 6.417) 18.870 1.880 ( -4.008 0.000 2.875) 4.932 2.214 ( -17.143 0.000 5.031) 17.865 2.304 ( 9.411 0.000 -4.440) 10.406 2.434 ( -4.012 0.000 1.044) 4.145 2.477 ( 4.105 0.000 -3.547) 5.425 2.551 ( -2.608 0.000 -1.740) 3.135 2.766 ( 0.894 0.000 -2.137) 2.317 2.834 ( -5.891 0.000 -4.377) 7.339 3.063 ( 0.335 0.000 0.033) 0.337 3.069 ( -0.218 0.000 -0.096) 0.238 4.670 ( 2.564 0.000 1.039) 2.766 4.690 ( 0.433 0.000 0.835) 0.941 7.673 ( 1.003 0.000 1.075) 1.470 7.675 ( 0.911 0.000 1.208) 1.513 8.318 ( 5.373 0.000 -1.159) 5.496 8.459 ( -9.097 0.000 -4.436) 10.121 9.072 ( 0.169 0.000 0.033) 0.172 9.075 ( -0.109 0.000 -0.032) 0.113 9.431 ( 0.276 0.000 -0.071) 0.285 9.433 ( 0.009 0.000 -0.033) 0.034 9.527 ( 0.108 0.000 0.037) 0.114 9.530 ( -0.210 0.000 -0.038) 0.213 9.805 ( 8.565 0.000 3.921) 9.420 9.984 ( -10.151 0.000 -0.789) 10.182 15.364 ( 2.871 0.000 0.444) 2.906 15.407 ( -1.614 0.000 -0.669) 1.747 15.638 ( 2.962 0.000 0.869) 3.086 15.698 ( -3.231 0.000 -0.644) 3.295 16.863 ( 6.272 0.000 5.218) 8.159 16.978 ( -5.789 0.000 8.537) 10.314 17.441 ( 7.299 0.000 -9.050) 11.626 17.575 ( -6.895 0.000 -6.899) 9.754 108.823 ( 0.668 0.000 0.304) 0.733 108.831 ( -0.123 0.000 0.184) 0.221 108.892 ( 0.508 0.000 -0.304) 0.592 108.904 ( -0.779 0.000 -0.631) 1.003 ======================= Grid point 98 (33/84) ======================= q-point: ( 0.00 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.399 ( 0.000 8.973 12.023) 15.002 0.406 ( 0.000 9.501 12.369) 15.596 0.859 ( 0.000 27.026 13.500) 30.210 1.145 ( 0.000 6.959 -10.285) 12.418 1.228 ( 0.000 3.789 -12.805) 13.354 1.286 ( 0.000 9.722 -0.903) 9.764 1.348 ( 0.000 8.358 -0.917) 8.408 1.492 ( 0.000 -0.670 4.230) 4.283 1.560 ( 0.000 6.215 6.947) 9.321 1.768 ( 0.000 -0.460 11.664) 11.673 1.811 ( 0.000 2.514 -3.128) 4.012 1.886 ( 0.000 4.308 -10.650) 11.488 2.143 ( 0.000 15.612 -16.459) 22.685 2.185 ( 0.000 -1.361 -3.115) 3.399 2.294 ( 0.000 -3.139 1.226) 3.370 2.386 ( 0.000 -1.332 -1.540) 2.036 2.535 ( 0.000 -2.772 2.692) 3.864 2.623 ( 0.000 -3.388 -0.911) 3.508 2.847 ( 0.000 -6.310 1.439) 6.472 2.901 ( 0.000 -9.066 4.014) 9.914 3.261 ( 0.000 18.120 1.257) 18.164 3.285 ( 0.000 13.449 3.256) 13.837 4.466 ( 0.000 -2.274 1.016) 2.490 4.550 ( 0.000 -2.462 -1.010) 2.661 7.560 ( 0.000 -0.036 0.689) 0.689 7.622 ( 0.000 -0.566 -0.839) 1.012 8.301 ( 0.000 -13.231 11.377) 17.450 8.513 ( 0.000 -9.995 0.037) 9.995 9.044 ( 0.000 -3.769 0.862) 3.866 9.125 ( 0.000 -10.498 -1.728) 10.639 9.359 ( 0.000 -9.623 2.139) 9.858 9.385 ( 0.000 -13.753 0.866) 13.780 9.568 ( 0.000 11.959 0.147) 11.960 9.722 ( 0.000 17.736 -5.567) 18.589 9.891 ( 0.000 8.690 1.243) 8.778 10.013 ( 0.000 5.563 -1.531) 5.770 15.532 ( 0.000 10.042 0.231) 10.045 15.680 ( 0.000 12.053 2.883) 12.393 15.833 ( 0.000 2.858 -1.548) 3.250 16.299 ( 0.000 36.932 -41.998) 55.927 16.651 ( 0.000 3.915 0.352) 3.931 16.749 ( 0.000 9.903 -5.168) 11.171 17.316 ( 0.000 0.418 1.898) 1.943 17.729 ( 0.000 -6.798 -4.956) 8.412 108.784 ( 0.000 -0.118 0.525) 0.538 108.836 ( 0.000 -0.905 -0.947) 1.310 108.851 ( 0.000 -1.606 0.943) 1.863 108.861 ( 0.000 -1.246 0.347) 1.294 ======================= Grid point 99 (34/84) ======================= q-point: ( 0.14 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 10.475 7.765 6.510) 14.573 0.632 ( 12.921 11.903 7.502) 19.102 0.986 ( 14.164 17.820 12.354) 25.899 1.142 ( -0.315 4.445 -10.967) 11.838 1.217 ( 0.078 7.240 -5.117) 8.866 1.292 ( 0.043 10.425 -3.647) 11.044 1.346 ( -0.087 8.200 -1.148) 8.280 1.467 ( -2.891 -0.143 4.673) 5.497 1.578 ( 1.647 7.250 7.274) 10.401 1.715 ( -2.998 0.444 8.510) 9.033 1.826 ( -1.054 0.107 -2.514) 2.727 1.932 ( 4.122 4.502 -11.526) 13.043 2.031 ( -6.898 12.285 -7.053) 15.756 2.194 ( -3.620 2.572 -6.822) 8.140 2.281 ( 1.132 -2.209 3.933) 4.651 2.426 ( 0.561 -3.558 0.552) 3.644 2.496 ( 0.389 -2.211 0.764) 2.372 2.584 ( -4.358 -2.953 -0.315) 5.274 2.808 ( -3.580 -5.870 0.655) 6.907 2.866 ( -3.089 -9.598 1.519) 10.196 3.254 ( -0.002 15.821 1.549) 15.897 3.319 ( 1.203 16.011 0.212) 16.057 4.495 ( 2.897 -2.667 1.082) 4.084 4.573 ( 2.118 -3.103 -0.578) 3.801 7.579 ( 1.916 -0.387 0.718) 2.082 7.627 ( 0.585 -0.619 -0.626) 1.057 8.253 ( -2.818 -6.710 8.390) 11.106 8.537 ( 0.427 -13.055 -1.861) 13.194 9.037 ( -0.628 -3.990 0.649) 4.091 9.112 ( -1.839 -7.200 -2.552) 7.857 9.277 ( -4.478 -12.225 4.817) 13.882 9.395 ( -0.695 -12.362 0.053) 12.382 9.569 ( 0.161 12.089 0.162) 12.091 9.646 ( -4.234 17.502 -2.028) 18.121 9.855 ( 1.878 13.333 3.505) 13.913 10.189 ( 7.050 -0.014 -6.416) 9.532 15.527 ( -0.518 10.009 -0.239) 10.025 15.660 ( -3.079 12.488 2.085) 13.030 15.818 ( -1.572 2.800 -1.455) 3.525 15.907 ( -20.107 34.874 -13.211) 42.368 16.674 ( 3.652 2.153 -0.774) 4.309 16.994 ( 9.547 1.546 -2.306) 9.942 17.296 ( -0.523 2.802 -4.475) 5.306 17.710 ( -2.177 -6.258 -5.125) 8.377 108.790 ( 0.531 -0.231 0.484) 0.754 108.828 ( -0.368 -0.725 -0.235) 0.847 108.860 ( 0.588 -1.206 0.120) 1.347 108.882 ( 1.313 -2.483 -0.558) 2.864 ======================= Grid point 100 (35/84) ======================= q-point: ( 0.29 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 13.904 5.007 3.136) 15.107 0.826 ( 8.645 16.739 5.183) 19.539 1.138 ( 0.140 3.843 -6.083) 7.196 1.231 ( 0.985 8.729 -1.829) 8.973 1.262 ( 4.183 7.513 -3.804) 9.403 1.320 ( -1.249 6.839 -0.574) 6.975 1.372 ( 1.468 2.427 7.902) 8.396 1.414 ( 11.507 8.344 3.116) 14.552 1.615 ( 2.331 9.781 6.355) 11.895 1.694 ( 0.268 -0.241 5.560) 5.572 1.727 ( -7.896 0.020 -4.423) 9.050 1.893 ( -5.305 11.712 -3.156) 13.239 2.026 ( -5.072 4.451 -0.974) 6.818 2.115 ( 5.093 -0.383 -8.686) 10.076 2.331 ( 2.614 -4.263 1.874) 5.340 2.437 ( 0.215 -3.447 -1.164) 3.644 2.451 ( -7.954 -2.270 2.062) 8.525 2.530 ( 0.482 -3.015 0.051) 3.054 2.738 ( -3.256 -4.624 -0.865) 5.721 2.795 ( -4.278 -9.495 -1.465) 10.516 3.257 ( 0.300 16.059 0.763) 16.080 3.315 ( -1.261 17.768 -0.746) 17.828 4.562 ( 3.826 -3.594 1.017) 5.347 4.616 ( 2.137 -3.977 0.089) 4.515 7.623 ( 2.438 -1.081 0.896) 2.813 7.643 ( 1.021 -0.857 -0.056) 1.334 8.231 ( 0.625 -3.386 3.321) 4.784 8.496 ( -4.643 -10.901 -3.824) 12.451 9.024 ( -0.659 -4.570 0.417) 4.636 9.060 ( -2.790 -3.139 -0.743) 4.265 9.246 ( 0.558 -16.588 3.676) 17.000 9.365 ( -2.187 -13.894 -0.279) 14.067 9.574 ( 0.332 12.427 0.189) 12.432 9.602 ( -1.106 14.882 -0.353) 14.927 9.923 ( 4.762 14.340 2.822) 15.371 10.221 ( -2.481 5.040 -4.646) 7.290 15.511 ( -1.430 11.518 -0.697) 11.627 15.552 ( -4.942 14.660 0.042) 15.471 15.740 ( -1.838 15.110 -1.049) 15.258 15.783 ( -2.117 2.914 -0.849) 3.700 16.762 ( 5.295 1.460 2.145) 5.896 17.038 ( -2.675 -2.846 9.729) 10.484 17.343 ( 4.823 3.104 -11.458) 12.813 17.647 ( -4.346 -4.526 -5.703) 8.479 108.803 ( 0.786 -0.482 0.380) 0.997 108.824 ( -0.068 -0.703 0.001) 0.706 108.870 ( 0.479 -1.255 -0.087) 1.346 108.893 ( -0.018 -2.181 -0.740) 2.303 ======================= Grid point 101 (36/84) ======================= q-point: ( 0.43 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( 12.781 2.990 2.576) 13.376 0.975 ( 7.333 14.935 3.714) 17.048 1.094 ( -4.895 10.695 1.266) 11.830 1.171 ( -9.661 2.514 2.545) 10.302 1.301 ( 2.773 8.612 -4.016) 9.898 1.331 ( 3.496 4.283 -2.850) 6.220 1.347 ( 1.925 7.946 -2.953) 8.693 1.518 ( -10.683 2.269 -3.890) 11.594 1.661 ( 4.314 8.571 3.289) 10.143 1.717 ( -0.519 2.668 2.846) 3.935 1.784 ( 7.908 4.680 1.632) 9.333 1.868 ( 11.304 4.534 4.130) 12.860 1.884 ( -6.430 3.682 1.516) 7.563 2.187 ( -15.188 -2.416 3.784) 15.838 2.277 ( 8.022 -2.013 -3.611) 9.025 2.391 ( -3.296 -4.102 0.887) 5.336 2.446 ( 3.418 -2.871 -4.096) 6.058 2.517 ( -2.666 -3.040 -2.560) 4.785 2.700 ( -0.462 -4.894 -0.960) 5.009 2.724 ( -2.734 -7.146 -1.720) 7.842 3.266 ( 0.791 16.930 0.067) 16.949 3.287 ( -1.408 17.822 -0.480) 17.884 4.623 ( 2.280 -4.364 0.829) 4.993 4.641 ( 0.318 -4.510 0.540) 4.553 7.658 ( 1.035 -1.484 1.030) 2.082 7.660 ( 0.622 -1.275 0.664) 1.567 8.278 ( 4.336 -3.780 -0.829) 5.812 8.384 ( -6.487 -6.656 -3.356) 9.882 9.016 ( -0.061 -4.851 0.463) 4.874 9.025 ( -1.043 -4.153 0.444) 4.305 9.274 ( 2.114 -17.122 1.406) 17.309 9.319 ( -2.558 -15.875 0.129) 16.080 9.581 ( 0.400 12.878 0.182) 12.885 9.589 ( -0.456 13.549 0.056) 13.557 10.024 ( 5.874 13.808 1.161) 15.050 10.136 ( -5.772 10.786 -1.515) 12.327 15.489 ( 0.011 11.266 0.215) 11.268 15.506 ( -1.410 9.299 0.046) 9.405 15.731 ( 0.315 8.761 -0.398) 8.776 15.748 ( -1.467 4.762 -0.607) 5.020 16.863 ( 5.329 -0.029 5.466) 7.634 16.960 ( -4.940 -1.758 8.393) 9.896 17.445 ( 5.765 0.273 -8.827) 10.546 17.553 ( -5.543 -2.228 -6.865) 9.101 108.816 ( 0.579 -0.710 0.267) 0.954 108.823 ( -0.146 -0.765 0.154) 0.794 108.878 ( 0.420 -1.344 -0.257) 1.432 108.887 ( -0.492 -1.620 -0.478) 1.759 ======================= Grid point 105 (37/84) ======================= q-point: ( 0.00 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 0.000 12.774 6.436) 14.304 0.644 ( 0.000 13.332 7.659) 15.376 1.276 ( 0.000 5.299 -11.465) 12.630 1.294 ( 0.000 9.050 -10.714) 14.024 1.450 ( 0.000 22.777 4.297) 23.178 1.474 ( 0.000 0.398 3.948) 3.968 1.519 ( 0.000 12.887 -0.461) 12.895 1.558 ( 0.000 11.567 -0.072) 11.568 1.692 ( 0.000 5.959 3.385) 6.853 1.769 ( 0.000 1.016 10.352) 10.401 1.831 ( 0.000 0.952 -0.746) 1.210 2.057 ( 0.000 8.797 -5.830) 10.553 2.158 ( 0.000 -0.326 -2.985) 3.003 2.269 ( 0.000 2.460 2.450) 3.472 2.274 ( 0.000 -1.281 -6.257) 6.386 2.377 ( 0.000 0.024 -1.224) 1.224 2.461 ( 0.000 -4.491 3.900) 5.949 2.555 ( 0.000 -3.284 -0.447) 3.314 2.700 ( 0.000 -7.834 -0.288) 7.840 2.812 ( 0.000 0.567 -2.552) 2.614 3.614 ( 0.000 18.592 3.706) 18.958 3.686 ( 0.000 23.060 0.362) 23.063 4.409 ( 0.000 -3.149 0.977) 3.297 4.489 ( 0.000 -3.305 -0.980) 3.448 7.563 ( 0.000 0.502 0.542) 0.739 7.610 ( 0.000 -0.419 -0.627) 0.754 8.143 ( 0.000 -5.010 4.117) 6.484 8.295 ( 0.000 -10.973 -0.607) 10.990 8.868 ( 0.000 -13.568 0.804) 13.592 8.927 ( 0.000 -8.834 -1.102) 8.902 9.055 ( 0.000 -16.390 2.655) 16.603 9.156 ( 0.000 -10.268 -0.262) 10.272 9.856 ( 0.000 15.566 1.184) 15.611 10.041 ( 0.000 14.154 -3.312) 14.536 10.099 ( 0.000 11.092 0.629) 11.110 10.171 ( 0.000 8.917 -1.565) 9.053 15.693 ( 0.000 6.619 3.712) 7.589 15.904 ( 0.000 3.969 -0.792) 4.047 16.032 ( 0.000 19.630 1.737) 19.706 16.580 ( 0.000 4.630 -12.822) 13.632 16.779 ( 0.000 9.393 0.630) 9.414 16.917 ( 0.000 2.069 -0.007) 2.069 17.363 ( 0.000 4.319 -9.140) 10.109 17.540 ( 0.000 -11.844 -3.858) 12.457 108.780 ( 0.000 -0.304 0.301) 0.428 108.811 ( 0.000 -1.502 -0.596) 1.616 108.820 ( 0.000 -1.546 0.442) 1.608 108.828 ( 0.000 -1.957 0.250) 1.973 ======================= Grid point 106 (38/84) ======================= q-point: ( 0.14 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 6.795 12.151 3.925) 14.465 0.830 ( 14.853 9.618 6.770) 18.946 1.224 ( -1.575 5.871 -11.402) 12.921 1.363 ( 2.767 8.539 -6.556) 11.116 1.452 ( -1.816 3.286 2.944) 4.771 1.473 ( 2.643 19.625 4.699) 20.352 1.547 ( 2.374 13.462 -0.929) 13.701 1.557 ( 0.227 11.091 -0.185) 11.095 1.684 ( -1.085 2.732 7.076) 7.662 1.751 ( 0.061 2.511 2.369) 3.453 1.845 ( -0.518 2.991 1.334) 3.316 2.068 ( -1.098 3.925 -3.212) 5.189 2.110 ( -1.892 4.101 -4.426) 6.324 2.218 ( -1.553 -0.754 -1.961) 2.613 2.332 ( 2.597 -0.700 -1.256) 2.969 2.381 ( -2.270 2.435 0.426) 3.356 2.444 ( 0.126 -2.553 1.181) 2.816 2.525 ( -3.547 -2.740 0.430) 4.503 2.676 ( -2.342 -6.547 -1.111) 7.041 2.740 ( -6.042 -1.493 -1.235) 6.345 3.615 ( 0.394 19.442 2.928) 19.665 3.705 ( 1.204 21.695 -0.066) 21.728 4.429 ( 2.035 -3.560 0.926) 4.203 4.500 ( 1.046 -3.864 -0.760) 4.074 7.575 ( 1.153 0.091 0.538) 1.276 7.614 ( 0.389 -0.534 -0.495) 0.826 8.143 ( 0.138 -4.463 3.295) 5.549 8.295 ( -0.230 -11.205 -1.025) 11.254 8.872 ( 0.356 -13.639 0.764) 13.665 8.923 ( -0.288 -8.762 -0.914) 8.814 9.024 ( -2.986 -14.050 2.686) 14.613 9.133 ( -2.243 -10.975 -0.433) 11.210 9.858 ( 0.234 15.537 1.140) 15.581 9.982 ( -4.154 15.272 -1.537) 15.901 10.110 ( 2.746 12.039 0.902) 12.381 10.266 ( 5.730 6.187 -3.159) 9.005 15.700 ( 0.723 7.539 2.909) 8.113 15.881 ( -2.190 3.875 -0.744) 4.513 15.995 ( -3.818 18.306 1.376) 18.750 16.389 ( -17.377 15.499 -11.227) 25.850 16.751 ( 1.822 6.229 2.111) 6.825 16.973 ( 1.381 -3.594 6.091) 7.206 17.377 ( 1.131 4.365 -10.740) 11.648 17.538 ( -0.296 -10.580 -4.309) 11.428 108.783 ( 0.241 -0.480 0.290) 0.611 108.808 ( -0.217 -1.251 -0.266) 1.297 108.828 ( 0.538 -1.882 0.057) 1.959 108.834 ( 0.633 -2.277 0.083) 2.365 ======================= Grid point 107 (39/84) ======================= q-point: ( 0.29 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 10.414 8.341 3.079) 13.694 1.109 ( 13.098 10.221 4.112) 17.115 1.235 ( 2.716 6.722 -8.287) 11.011 1.341 ( -4.645 1.699 3.326) 5.960 1.440 ( 0.430 10.019 -1.878) 10.202 1.523 ( 0.944 13.765 -0.883) 13.825 1.547 ( -0.363 11.673 -0.189) 11.680 1.642 ( 8.039 13.315 3.088) 15.857 1.686 ( 1.812 0.324 6.272) 6.536 1.733 ( -4.641 0.867 -4.075) 6.237 1.821 ( 0.296 8.456 4.630) 9.645 1.982 ( -4.360 0.678 -2.079) 4.877 2.152 ( 3.327 5.292 -3.555) 7.191 2.209 ( -0.689 -2.589 -2.315) 3.540 2.297 ( -4.798 10.862 1.224) 11.937 2.358 ( 0.156 -3.132 -1.863) 3.648 2.416 ( -6.553 -0.122 0.599) 6.581 2.463 ( 0.336 -3.239 -0.441) 3.286 2.620 ( -3.051 -6.790 -0.316) 7.451 2.648 ( -3.343 -4.585 -0.498) 5.697 3.630 ( 1.217 20.297 1.723) 20.407 3.712 ( -0.571 21.307 -0.479) 21.320 4.476 ( 2.631 -4.623 0.709) 5.367 4.522 ( 1.090 -4.981 -0.339) 5.110 7.602 ( 1.523 -0.844 0.530) 1.821 7.624 ( 0.554 -0.913 -0.158) 1.079 8.154 ( 1.070 -4.058 1.536) 4.469 8.278 ( -1.697 -10.283 -1.626) 10.548 8.876 ( -0.006 -12.285 0.763) 12.309 8.927 ( 1.026 -10.504 -0.450) 10.564 8.959 ( -3.432 -10.313 2.522) 11.158 9.080 ( -3.246 -11.898 -0.714) 12.354 9.864 ( 0.479 15.478 1.024) 15.519 9.923 ( -2.202 15.864 -0.062) 16.017 10.182 ( 4.556 11.574 0.453) 12.447 10.338 ( 1.682 6.127 -3.159) 7.095 15.714 ( 0.509 9.878 1.236) 9.968 15.839 ( -2.013 6.123 -1.175) 6.552 15.895 ( -6.106 14.499 1.493) 15.803 16.101 ( -11.259 17.909 -5.246) 21.795 16.807 ( 3.283 3.184 3.732) 5.902 16.959 ( -2.177 -4.934 8.909) 10.413 17.402 ( 1.632 2.176 -9.860) 10.228 17.523 ( -1.356 -7.642 -5.316) 9.407 108.789 ( 0.418 -0.859 0.245) 0.986 108.805 ( -0.122 -1.203 -0.056) 1.211 108.837 ( 0.377 -2.034 -0.064) 2.070 108.845 ( 0.343 -2.503 -0.196) 2.534 ======================= Grid point 108 (40/84) ======================= q-point: ( 0.43 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 10.073 4.939 3.626) 11.790 1.203 ( -7.677 3.287 4.405) 9.441 1.291 ( 5.776 14.303 1.665) 15.515 1.326 ( 3.339 8.725 -1.367) 9.441 1.448 ( 1.505 8.003 -3.331) 8.798 1.512 ( -1.745 10.559 -2.451) 10.979 1.546 ( 0.174 10.722 -0.931) 10.764 1.596 ( -6.986 5.120 -3.832) 9.471 1.730 ( 2.942 0.851 3.351) 4.540 1.786 ( -1.664 3.491 3.193) 5.015 1.869 ( 10.315 3.866 4.061) 11.740 1.971 ( 1.765 7.718 -1.030) 7.985 2.136 ( -5.428 2.799 -0.081) 6.107 2.141 ( -5.805 6.613 -0.765) 8.833 2.270 ( 2.219 3.700 1.188) 4.475 2.323 ( -3.149 1.134 0.203) 3.353 2.377 ( 2.994 -3.375 -4.906) 6.665 2.445 ( -2.963 -3.749 -3.475) 5.909 2.585 ( -0.180 -6.140 1.456) 6.313 2.604 ( -1.673 -5.054 0.434) 5.341 3.658 ( 1.650 21.117 0.620) 21.190 3.689 ( -1.606 21.469 -0.184) 21.529 4.518 ( 1.630 -5.600 0.385) 5.845 4.533 ( -0.010 -5.751 0.043) 5.751 7.625 ( 0.846 -1.528 0.468) 1.808 7.631 ( 0.138 -1.423 0.228) 1.448 8.185 ( 2.276 -5.068 -0.254) 5.562 8.234 ( -2.716 -7.649 -1.441) 8.244 8.879 ( 0.610 -10.538 1.352) 10.642 8.905 ( -2.168 -10.331 2.179) 10.778 8.962 ( 2.497 -11.078 -0.637) 11.374 9.017 ( -3.257 -11.978 -0.778) 12.437 9.876 ( 0.729 15.487 0.857) 15.527 9.893 ( -1.144 15.661 0.566) 15.713 10.268 ( 4.275 10.446 -0.530) 11.300 10.331 ( -2.134 8.401 -1.953) 8.885 15.718 ( 0.502 11.340 0.687) 11.371 15.760 ( -4.387 14.136 0.340) 14.805 15.873 ( 2.847 7.668 -0.665) 8.206 15.954 ( -5.574 12.857 -2.448) 14.225 16.862 ( 2.616 -0.052 6.027) 6.570 16.911 ( -2.667 -3.086 7.974) 8.956 17.441 ( 2.467 -1.019 -7.891) 8.330 17.488 ( -2.342 -4.287 -6.486) 8.120 108.797 ( 0.368 -1.182 0.181) 1.252 108.802 ( -0.187 -1.268 0.088) 1.285 108.843 ( 0.277 -2.130 -0.159) 2.154 108.847 ( -0.108 -2.303 -0.231) 2.317 ======================= Grid point 112 (41/84) ======================= q-point: ( 0.00 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 0.000 13.545 1.824) 13.667 0.896 ( 0.000 11.241 3.755) 11.851 1.364 ( 0.000 4.349 -9.574) 10.515 1.418 ( 0.000 2.517 -5.964) 6.473 1.471 ( 0.000 2.633 0.340) 2.655 1.731 ( 0.000 1.680 1.281) 2.113 1.751 ( 0.000 6.605 3.064) 7.281 1.770 ( 0.000 7.460 -2.796) 7.967 1.846 ( 0.000 9.033 3.622) 9.732 1.888 ( 0.000 5.017 3.729) 6.251 1.911 ( 0.000 18.739 3.848) 19.130 2.083 ( 0.000 -2.700 -0.246) 2.711 2.205 ( 0.000 -4.135 -3.460) 5.392 2.250 ( 0.000 7.681 -3.234) 8.334 2.323 ( 0.000 -4.965 2.192) 5.427 2.339 ( 0.000 -3.577 0.635) 3.633 2.442 ( 0.000 6.951 3.376) 7.727 2.496 ( 0.000 -2.539 0.108) 2.542 2.576 ( 0.000 -2.859 -0.058) 2.859 2.897 ( 0.000 6.242 -6.373) 8.921 3.980 ( 0.000 17.249 3.130) 17.531 4.124 ( 0.000 19.787 -1.088) 19.817 4.363 ( 0.000 -0.656 1.090) 1.272 4.435 ( 0.000 -1.464 -0.685) 1.616 7.584 ( 0.000 1.657 0.327) 1.689 7.611 ( 0.000 0.604 -0.352) 0.699 8.065 ( 0.000 -3.227 0.958) 3.367 8.100 ( 0.000 -8.387 -0.030) 8.387 8.615 ( 0.000 -11.494 0.340) 11.499 8.652 ( 0.000 -15.174 -0.783) 15.194 8.840 ( 0.000 -7.870 2.249) 8.185 8.955 ( 0.000 -10.025 -0.817) 10.058 10.147 ( 0.000 13.238 1.375) 13.309 10.284 ( 0.000 10.321 -1.762) 10.471 10.304 ( 0.000 9.196 0.280) 9.200 10.338 ( 0.000 7.540 -0.787) 7.581 15.802 ( 0.000 4.504 3.455) 5.677 15.980 ( 0.000 3.475 -0.599) 3.527 16.363 ( 0.000 12.966 1.466) 13.048 16.640 ( 0.000 1.661 -6.646) 6.850 16.873 ( 0.000 -4.466 5.797) 7.318 17.024 ( 0.000 14.112 -0.108) 14.112 17.280 ( 0.000 -13.259 -1.733) 13.372 17.461 ( 0.000 5.048 -8.521) 9.904 108.772 ( 0.000 -0.552 0.055) 0.555 108.779 ( 0.000 -1.598 -0.185) 1.609 108.788 ( 0.000 -1.987 0.158) 1.993 108.788 ( 0.000 -1.627 0.111) 1.631 ======================= Grid point 113 (42/84) ======================= q-point: ( 0.14 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 3.787 12.641 1.463) 13.277 1.015 ( 10.848 8.396 2.631) 13.968 1.342 ( 0.229 5.602 -7.347) 9.241 1.445 ( -2.211 1.582 2.738) 3.859 1.508 ( 6.285 3.734 -7.126) 10.208 1.709 ( -2.328 3.090 3.897) 5.491 1.746 ( -0.316 5.328 1.371) 5.511 1.776 ( 0.350 6.484 -2.888) 7.107 1.808 ( -1.875 8.448 0.693) 8.681 1.898 ( 0.021 13.944 2.028) 14.090 1.948 ( 2.537 8.495 4.706) 10.037 2.041 ( -4.190 -2.571 0.603) 4.953 2.178 ( -2.197 -1.866 -2.704) 3.952 2.244 ( 0.134 4.990 -2.608) 5.632 2.326 ( 0.607 -4.188 2.361) 4.846 2.371 ( 1.209 -0.575 -0.246) 1.362 2.416 ( -2.391 0.324 2.584) 3.535 2.481 ( -0.244 -0.292 0.540) 0.660 2.593 ( 0.691 -0.359 -0.443) 0.896 2.832 ( -6.400 8.097 -5.493) 11.692 3.991 ( 1.110 17.524 2.799) 17.781 4.125 ( -0.013 19.115 -0.971) 19.139 4.376 ( 1.192 -1.023 0.844) 1.783 4.436 ( 0.085 -1.932 -0.624) 2.032 7.588 ( 0.389 1.316 0.312) 1.408 7.612 ( 0.089 0.443 -0.306) 0.545 8.068 ( 0.363 -3.257 0.777) 3.368 8.101 ( 0.112 -8.153 -0.091) 8.154 8.616 ( 0.134 -11.587 0.395) 11.595 8.651 ( -0.092 -14.797 -0.532) 14.806 8.831 ( -0.827 -7.488 1.932) 7.777 8.937 ( -1.771 -9.488 -0.807) 9.685 10.148 ( 0.090 13.119 1.394) 13.193 10.244 ( -2.651 11.087 -0.488) 11.411 10.322 ( 2.248 9.169 -0.062) 9.441 10.393 ( 3.636 6.080 -1.714) 7.289 15.828 ( 2.778 5.347 2.631) 6.575 15.956 ( -2.241 3.663 -0.215) 4.300 16.316 ( -4.798 13.240 1.261) 14.138 16.587 ( -6.500 5.118 -7.889) 11.432 16.871 ( -0.343 -4.788 6.204) 7.844 16.954 ( -5.134 12.508 3.367) 13.933 17.301 ( 2.010 -12.286 -2.925) 12.788 17.456 ( -0.915 3.117 -7.976) 8.612 108.770 ( -0.105 -0.807 0.093) 0.819 108.780 ( -0.031 -1.429 -0.213) 1.445 108.790 ( 0.204 -1.848 0.097) 1.862 108.791 ( 0.340 -2.028 0.112) 2.060 ======================= Grid point 114 (43/84) ======================= q-point: ( 0.29 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( 6.223 9.141 2.088) 11.253 1.248 ( 12.490 4.732 -1.536) 13.445 1.361 ( -2.410 1.995 3.128) 4.424 1.417 ( 3.435 8.837 -2.631) 9.839 1.612 ( 3.380 5.796 -3.463) 7.551 1.666 ( -1.126 2.432 5.578) 6.189 1.728 ( -2.672 1.972 -2.284) 4.031 1.774 ( -1.034 7.918 0.050) 7.985 1.790 ( 0.266 8.124 -3.268) 8.760 1.886 ( -1.846 4.411 -0.038) 4.782 1.939 ( -2.457 7.693 2.616) 8.489 2.008 ( 1.974 2.239 2.081) 3.638 2.150 ( -0.528 0.297 -1.395) 1.520 2.253 ( -0.526 3.216 -1.223) 3.480 2.296 ( -3.489 -0.603 0.914) 3.657 2.371 ( 2.005 -2.426 2.500) 4.019 2.417 ( 0.039 -2.983 -0.748) 3.076 2.482 ( 0.438 0.947 -0.297) 1.085 2.585 ( -1.661 2.880 -0.303) 3.339 2.687 ( -7.953 11.521 -2.877) 14.292 4.021 ( 1.976 18.079 1.938) 18.289 4.119 ( -0.693 18.532 -0.631) 18.555 4.401 ( 1.374 -2.150 0.394) 2.582 4.438 ( 0.009 -2.946 -0.461) 2.982 7.597 ( 0.569 0.554 0.248) 0.831 7.614 ( 0.055 0.066 -0.187) 0.206 8.078 ( 0.627 -3.546 0.385) 3.622 8.102 ( -0.037 -7.284 -0.192) 7.287 8.621 ( 0.315 -11.811 0.558) 11.829 8.648 ( -0.299 -13.943 0.115) 13.947 8.816 ( -0.569 -6.729 1.062) 6.836 8.894 ( -2.587 -8.330 -0.750) 8.754 10.151 ( 0.305 12.872 1.345) 12.946 10.202 ( -1.769 12.018 0.368) 12.153 10.378 ( 3.348 8.056 -0.491) 8.737 10.450 ( 2.135 4.938 -2.036) 5.752 15.900 ( 2.481 8.691 0.587) 9.057 15.923 ( 1.853 3.883 0.563) 4.339 16.190 ( -8.460 13.381 0.912) 15.857 16.408 ( -10.887 12.421 -6.535) 17.763 16.851 ( -1.368 -5.453 8.210) 9.950 16.895 ( -1.784 5.487 4.582) 7.368 17.343 ( 2.233 -9.376 -4.690) 10.719 17.427 ( -1.778 -0.521 -6.724) 6.975 108.769 ( 0.040 -1.096 0.110) 1.102 108.778 ( -0.163 -1.393 -0.083) 1.405 108.794 ( 0.234 -2.128 0.007) 2.141 108.798 ( 0.288 -2.152 -0.024) 2.172 ======================= Grid point 115 (44/84) ======================= q-point: ( 0.43 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 6.999 5.755 3.390) 9.675 1.267 ( -6.227 3.278 4.409) 8.304 1.455 ( 9.601 2.991 -4.996) 11.229 1.533 ( 6.187 8.694 -0.147) 10.672 1.607 ( -3.398 9.370 -2.482) 10.271 1.629 ( -6.104 3.720 -0.871) 7.201 1.686 ( 1.541 1.877 3.414) 4.189 1.729 ( -3.114 4.413 1.495) 5.604 1.814 ( 1.547 7.505 -2.092) 7.943 1.840 ( -1.678 4.390 -0.780) 4.764 1.967 ( 4.303 2.978 0.967) 5.321 2.037 ( -0.715 -0.464 -0.400) 0.942 2.148 ( 0.109 2.751 0.269) 2.767 2.177 ( -3.800 3.755 1.627) 5.584 2.305 ( 2.507 -1.433 -3.039) 4.192 2.370 ( -3.700 -1.946 -2.913) 5.096 2.436 ( 3.806 -0.997 1.975) 4.403 2.497 ( -0.458 -3.597 1.016) 3.766 2.539 ( -1.712 11.790 -0.151) 11.914 2.572 ( -3.882 10.831 0.154) 11.507 4.061 ( 2.161 18.552 0.882) 18.698 4.097 ( -1.615 18.620 -0.025) 18.690 4.423 ( 0.915 -3.333 0.031) 3.456 4.435 ( -0.349 -3.638 -0.239) 3.662 7.607 ( 0.449 -0.084 0.125) 0.474 7.613 ( -0.161 -0.224 -0.031) 0.278 8.090 ( 0.605 -4.419 0.019) 4.460 8.099 ( -0.336 -5.845 -0.182) 5.857 8.628 ( 0.528 -12.190 0.762) 12.226 8.639 ( -0.563 -12.960 0.699) 12.991 8.818 ( 0.854 -6.533 0.057) 6.589 8.847 ( -2.210 -7.212 -0.536) 7.562 10.160 ( 0.631 12.630 1.167) 12.699 10.176 ( -1.085 12.408 0.864) 12.485 10.436 ( 2.620 6.571 -1.086) 7.157 10.467 ( -0.410 5.280 -1.718) 5.568 15.919 ( 2.862 8.774 1.218) 9.309 16.023 ( -7.420 12.099 0.726) 14.212 16.048 ( 7.697 9.746 -1.639) 12.526 16.216 ( -9.527 12.972 -4.104) 16.609 16.839 ( 0.304 -3.829 7.702) 8.607 16.861 ( -1.768 -0.441 6.186) 6.449 17.378 ( 1.422 -6.300 -5.676) 8.598 17.400 ( -1.121 -3.692 -6.005) 7.138 108.771 ( 0.155 -1.330 0.095) 1.342 108.775 ( -0.199 -1.420 0.032) 1.435 108.799 ( 0.198 -2.216 -0.064) 2.226 108.801 ( -0.008 -2.234 -0.090) 2.236 ======================= Grid point 119 (45/84) ======================= q-point: ( 0.00 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 0.000 6.249 -0.602) 6.278 1.134 ( 0.000 10.697 -2.994) 11.108 1.419 ( 0.000 -0.091 2.433) 2.435 1.464 ( 0.000 5.544 -4.188) 6.948 1.549 ( 0.000 3.401 -1.948) 3.920 1.711 ( 0.000 -1.670 -0.114) 1.674 1.852 ( 0.000 3.235 1.692) 3.651 1.857 ( 0.000 1.854 0.386) 1.893 1.996 ( 0.000 -5.729 2.493) 6.248 2.030 ( 0.000 8.128 0.427) 8.139 2.046 ( 0.000 8.698 1.163) 8.776 2.132 ( 0.000 -0.010 -0.846) 0.846 2.192 ( 0.000 -0.147 -0.135) 0.200 2.250 ( 0.000 6.020 3.146) 6.793 2.281 ( 0.000 -0.751 -3.211) 3.298 2.423 ( 0.000 8.161 -1.790) 8.355 2.459 ( 0.000 -1.092 0.463) 1.186 2.465 ( 0.000 -0.505 0.968) 1.092 2.651 ( 0.000 5.211 3.326) 6.182 2.992 ( 0.000 2.119 -5.062) 5.487 4.244 ( 0.000 8.383 -0.672) 8.410 4.368 ( 0.000 3.052 -4.171) 5.168 4.430 ( 0.000 7.994 3.767) 8.837 4.515 ( 0.000 10.730 1.966) 10.909 7.631 ( 0.000 3.151 0.059) 3.151 7.638 ( 0.000 2.087 -0.101) 2.089 7.964 ( 0.000 -5.557 0.658) 5.596 8.004 ( 0.000 -3.237 -0.318) 3.252 8.411 ( 0.000 -8.418 0.166) 8.419 8.428 ( 0.000 -6.904 -0.241) 6.908 8.686 ( 0.000 -7.717 1.167) 7.805 8.757 ( 0.000 -9.836 -0.601) 9.854 10.368 ( 0.000 8.897 0.999) 8.953 10.451 ( 0.000 6.580 -0.755) 6.623 10.456 ( 0.000 6.016 0.066) 6.017 10.463 ( 0.000 4.959 -0.388) 4.974 15.880 ( 0.000 3.677 2.834) 4.643 16.040 ( 0.000 2.566 -0.858) 2.706 16.559 ( 0.000 7.366 0.396) 7.377 16.622 ( 0.000 -3.877 -1.223) 4.065 16.806 ( 0.000 -1.282 2.366) 2.691 16.980 ( 0.000 -13.208 -2.007) 13.359 17.341 ( 0.000 13.231 0.994) 13.268 17.556 ( 0.000 4.371 -4.677) 6.402 108.751 ( 0.000 -1.178 0.082) 1.181 108.752 ( 0.000 -1.496 0.096) 1.499 108.757 ( 0.000 -1.376 -0.045) 1.376 108.759 ( 0.000 -0.791 -0.088) 0.796 ======================= Grid point 120 (46/84) ======================= q-point: ( 0.14 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( 3.914 6.388 -2.237) 7.819 1.153 ( 4.893 8.331 -1.491) 9.776 1.409 ( -0.355 1.311 2.894) 3.197 1.508 ( 2.988 4.637 -1.470) 5.709 1.565 ( 2.110 2.223 -2.223) 3.786 1.725 ( 1.527 -0.912 -2.183) 2.816 1.806 ( -3.679 1.633 1.688) 4.365 1.863 ( 0.034 1.321 0.447) 1.395 1.955 ( -2.913 2.313 0.328) 3.734 2.004 ( -2.476 2.993 1.246) 4.079 2.061 ( -1.676 5.019 -0.797) 5.351 2.112 ( -0.251 2.381 1.092) 2.631 2.210 ( 2.532 -1.897 0.350) 3.183 2.232 ( -1.032 8.453 2.446) 8.860 2.326 ( 2.724 -0.791 -1.258) 3.103 2.400 ( -3.408 1.303 -0.421) 3.673 2.436 ( -0.385 6.331 -0.516) 6.364 2.463 ( -0.625 -0.454 0.524) 0.934 2.675 ( 1.845 4.650 2.471) 5.579 2.959 ( -3.363 3.292 -4.447) 6.475 4.259 ( 1.520 8.311 -0.542) 8.466 4.368 ( 0.049 3.700 -3.204) 4.895 4.425 ( -0.522 6.807 3.068) 7.484 4.508 ( -0.722 10.420 1.539) 10.557 7.630 ( -0.125 2.973 0.051) 2.976 7.636 ( -0.170 2.007 -0.094) 2.017 7.969 ( 0.534 -5.447 0.600) 5.506 8.006 ( 0.165 -3.376 -0.294) 3.393 8.415 ( 0.444 -8.192 0.155) 8.206 8.429 ( 0.171 -6.861 -0.164) 6.865 8.683 ( -0.315 -7.515 1.054) 7.595 8.749 ( -0.831 -9.431 -0.581) 9.486 10.366 ( -0.149 8.793 1.062) 8.858 10.423 ( -1.577 6.996 -0.045) 7.172 10.470 ( 1.386 5.692 -0.190) 5.861 10.496 ( 1.995 4.142 -0.973) 4.699 15.917 ( 3.845 3.865 2.263) 5.903 16.027 ( -0.837 3.500 -0.228) 3.606 16.527 ( -3.462 8.372 0.520) 9.074 16.608 ( -1.342 -2.710 -1.941) 3.593 16.797 ( -1.205 -1.362 2.705) 3.259 17.024 ( 3.772 -11.574 -3.265) 12.603 17.249 ( -8.460 11.644 2.554) 14.618 17.510 ( -4.760 2.258 -4.481) 6.916 108.750 ( -0.135 -1.114 0.061) 1.124 108.753 ( 0.038 -1.405 0.032) 1.405 108.756 ( -0.119 -1.438 0.005) 1.443 108.760 ( 0.100 -1.095 -0.064) 1.101 ======================= Grid point 121 (47/84) ======================= q-point: ( 0.29 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( 3.020 7.790 -0.510) 8.370 1.312 ( 8.927 1.940 -3.029) 9.624 1.391 ( -2.035 1.461 4.161) 4.857 1.566 ( 3.160 4.847 -0.636) 5.821 1.621 ( 3.226 -1.036 0.649) 3.450 1.725 ( -3.089 -1.079 -0.553) 3.319 1.783 ( 3.216 3.104 -2.371) 5.060 1.858 ( -1.345 0.765 -0.675) 1.688 1.885 ( -3.968 3.516 0.480) 5.323 1.949 ( -2.039 3.599 -1.765) 4.498 2.033 ( -0.714 3.671 1.414) 3.998 2.105 ( -1.359 5.206 0.212) 5.385 2.210 ( -0.425 3.613 1.969) 4.137 2.277 ( 2.994 0.581 1.144) 3.257 2.319 ( -3.760 2.445 0.860) 4.567 2.361 ( 0.656 -0.345 -0.245) 0.781 2.441 ( -0.668 6.465 -0.904) 6.562 2.444 ( -0.083 -0.475 -0.486) 0.685 2.705 ( 1.358 5.172 1.490) 5.551 2.877 ( -4.951 5.701 -2.758) 8.038 4.300 ( 2.723 8.230 -0.286) 8.673 4.372 ( 0.515 5.373 -1.286) 5.549 4.411 ( -0.901 4.235 1.634) 4.628 4.485 ( -1.773 9.447 0.654) 9.634 7.628 ( -0.087 2.567 0.020) 2.568 7.632 ( -0.200 1.891 -0.081) 1.903 7.982 ( 0.801 -5.174 0.445) 5.254 8.009 ( 0.061 -3.774 -0.200) 3.780 8.425 ( 0.528 -7.619 0.161) 7.639 8.433 ( 0.217 -6.829 0.032) 6.832 8.678 ( -0.074 -7.105 0.699) 7.140 8.728 ( -1.338 -8.459 -0.490) 8.579 10.365 ( 0.009 8.569 1.084) 8.637 10.397 ( -1.178 7.651 0.404) 7.751 10.503 ( 1.868 4.570 -0.570) 4.969 10.529 ( 1.412 2.976 -1.228) 3.515 15.997 ( 2.984 3.805 1.571) 5.084 16.062 ( 6.845 7.337 -0.202) 10.037 16.423 ( -7.875 10.189 0.497) 12.887 16.566 ( -3.670 3.029 -4.657) 6.658 16.762 ( -1.751 -2.231 5.336) 6.043 17.014 ( -8.522 4.249 1.086) 9.585 17.154 ( 2.597 -7.840 -0.738) 8.292 17.400 ( -6.062 -2.244 -4.143) 7.677 108.747 ( -0.112 -1.074 0.041) 1.080 108.751 ( -0.188 -1.262 -0.048) 1.277 108.756 ( 0.109 -1.671 0.077) 1.676 108.762 ( 0.023 -1.492 -0.058) 1.493 ======================= Grid point 122 (48/84) ======================= q-point: ( 0.43 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( 4.127 5.529 1.682) 7.101 1.331 ( -3.881 3.139 3.310) 5.990 1.465 ( 7.067 -0.947 -3.904) 8.129 1.571 ( -3.522 -1.586 -3.386) 5.136 1.674 ( 1.942 -1.067 2.795) 3.567 1.693 ( -0.243 0.088 2.702) 2.715 1.808 ( -1.489 3.752 0.201) 4.041 1.824 ( -2.459 5.387 -0.078) 5.922 1.876 ( 5.851 2.848 -2.495) 6.970 1.949 ( 0.128 6.420 -2.529) 6.901 2.024 ( -0.527 4.077 0.348) 4.126 2.048 ( -3.930 3.061 -0.588) 5.016 2.218 ( 1.268 1.778 1.693) 2.763 2.251 ( -2.252 1.639 1.074) 2.985 2.332 ( 1.777 2.127 -0.121) 2.775 2.358 ( -0.991 -0.215 -0.861) 1.330 2.429 ( 0.502 3.521 0.084) 3.558 2.445 ( -0.595 2.376 0.420) 2.485 2.733 ( 1.982 6.637 0.569) 6.950 2.789 ( -4.041 7.183 -0.799) 8.281 4.352 ( 2.428 7.644 0.167) 8.022 4.381 ( -0.494 9.269 1.252) 9.366 4.401 ( 0.987 1.399 -0.775) 1.879 4.443 ( -2.617 7.520 -0.115) 7.963 7.627 ( 0.035 2.164 -0.028) 2.164 7.629 ( -0.136 1.922 -0.063) 1.928 7.997 ( 0.702 -4.796 0.225) 4.853 8.007 ( -0.319 -4.308 -0.014) 4.320 8.433 ( 0.309 -7.077 0.213) 7.087 8.436 ( 0.012 -6.877 0.203) 6.880 8.683 ( 0.667 -6.971 0.186) 7.005 8.702 ( -1.288 -7.469 -0.251) 7.583 10.368 ( 0.357 8.314 0.961) 8.377 10.379 ( -0.769 8.037 0.729) 8.106 10.533 ( 1.231 3.298 -0.945) 3.645 10.544 ( 0.140 2.624 -1.198) 2.888 16.077 ( 6.585 7.454 1.829) 10.113 16.239 ( -3.655 9.761 -0.181) 10.424 16.250 ( 4.810 10.159 -1.785) 11.381 16.450 ( -9.015 10.042 -5.658) 14.633 16.761 ( 1.941 -3.583 7.053) 8.145 16.846 ( -7.337 -1.116 6.213) 9.678 17.228 ( 4.070 -8.686 -3.982) 10.386 17.303 ( -4.260 -6.144 -4.278) 8.613 108.746 ( 0.017 -1.143 0.034) 1.143 108.748 ( -0.157 -1.228 0.010) 1.238 108.758 ( 0.156 -1.749 0.001) 1.756 108.761 ( -0.098 -1.716 -0.046) 1.719 ======================= Grid point 126 (49/84) ======================= q-point: ( 0.00 0.42 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 0.000 3.756 -2.983) 4.797 1.258 ( 0.000 1.078 -6.269) 6.361 1.471 ( 0.000 5.889 3.411) 6.805 1.566 ( 0.000 4.326 -0.634) 4.372 1.602 ( 0.000 2.029 0.231) 2.042 1.673 ( 0.000 -2.383 -0.175) 2.389 1.847 ( 0.000 -2.642 0.755) 2.748 1.874 ( 0.000 -5.617 2.947) 6.343 1.894 ( 0.000 2.230 -0.098) 2.232 2.056 ( 0.000 -5.625 0.644) 5.662 2.166 ( 0.000 5.694 -1.796) 5.970 2.188 ( 0.000 5.055 0.198) 5.059 2.233 ( 0.000 4.078 -1.052) 4.212 2.290 ( 0.000 0.562 -4.478) 4.513 2.406 ( 0.000 5.518 3.722) 6.656 2.442 ( 0.000 0.210 2.450) 2.459 2.466 ( 0.000 2.833 0.648) 2.906 2.604 ( 0.000 6.864 -2.129) 7.186 2.698 ( 0.000 0.676 3.776) 3.836 2.960 ( 0.000 -5.064 -3.090) 5.932 4.363 ( 0.000 4.499 -4.387) 6.284 4.405 ( 0.000 1.588 -4.462) 4.736 4.604 ( 0.000 7.650 5.757) 9.574 4.683 ( 0.000 4.882 2.902) 5.679 7.693 ( 0.000 3.432 0.100) 3.434 7.708 ( 0.000 4.558 -0.306) 4.568 7.865 ( 0.000 -4.628 0.852) 4.706 7.923 ( 0.000 -5.005 -0.586) 5.039 8.330 ( 0.000 0.236 0.190) 0.303 8.357 ( 0.000 -0.182 -0.468) 0.502 8.538 ( 0.000 -7.065 0.616) 7.092 8.568 ( 0.000 -9.012 -0.139) 9.013 10.500 ( 0.000 4.410 0.308) 4.420 10.533 ( 0.000 2.168 -0.570) 2.242 10.544 ( 0.000 2.984 0.181) 2.989 10.547 ( 0.000 3.078 0.169) 3.083 15.959 ( 0.000 4.299 2.097) 4.783 16.074 ( 0.000 0.458 -0.518) 0.692 16.534 ( 0.000 -3.169 0.473) 3.204 16.647 ( 0.000 -1.041 -2.912) 3.092 16.766 ( 0.000 -5.058 2.050) 5.457 16.799 ( 0.000 -0.290 0.461) 0.545 17.551 ( 0.000 7.535 -0.199) 7.538 17.626 ( 0.000 2.451 -2.109) 3.233 108.730 ( 0.000 -0.740 0.059) 0.743 108.734 ( 0.000 -0.895 -0.042) 0.896 108.735 ( 0.000 -0.426 0.111) 0.440 108.744 ( 0.000 -0.688 -0.113) 0.697 ======================= Grid point 127 (50/84) ======================= q-point: ( 0.14 0.42 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 4.747 2.876 -3.109) 6.362 1.278 ( 2.036 1.982 -4.634) 5.436 1.459 ( -1.093 4.902 3.769) 6.279 1.578 ( 0.530 1.908 0.067) 1.982 1.614 ( 1.569 2.642 -0.165) 3.077 1.689 ( 1.457 -2.693 -2.371) 3.873 1.789 ( -3.439 -1.580 2.188) 4.372 1.877 ( -1.203 -1.259 -0.515) 1.816 1.913 ( 1.412 -1.617 1.842) 2.828 2.022 ( -2.818 -3.949 -0.102) 4.852 2.143 ( -1.089 6.707 0.241) 6.799 2.201 ( 0.612 4.102 -0.352) 4.163 2.249 ( 1.365 3.198 -1.249) 3.694 2.312 ( 1.327 -1.085 -3.318) 3.734 2.375 ( -2.617 4.810 3.120) 6.302 2.420 ( -2.085 1.480 1.264) 2.852 2.478 ( 0.968 4.073 1.774) 4.546 2.606 ( 0.135 7.435 -2.132) 7.736 2.711 ( 1.265 -0.337 3.325) 3.574 2.943 ( -1.782 -4.543 -2.785) 5.619 4.374 ( 1.219 4.396 -3.998) 6.065 4.409 ( 0.450 1.789 -3.878) 4.295 4.590 ( -1.351 7.375 5.380) 9.228 4.670 ( -1.353 4.609 2.464) 5.399 7.691 ( -0.149 3.534 0.091) 3.538 7.705 ( -0.296 4.558 -0.272) 4.576 7.870 ( 0.458 -4.793 0.754) 4.874 7.922 ( -0.130 -5.137 -0.534) 5.166 8.337 ( 0.666 0.232 0.162) 0.724 8.360 ( 0.301 -0.136 -0.397) 0.516 8.537 ( 0.004 -6.934 0.573) 6.957 8.567 ( -0.140 -8.722 -0.146) 8.724 10.498 ( -0.192 4.490 0.372) 4.509 10.526 ( -0.715 3.435 -0.053) 3.509 10.546 ( 0.566 2.076 -0.117) 2.155 10.558 ( 0.650 2.151 -0.194) 2.256 15.992 ( 3.494 3.881 2.103) 5.630 16.082 ( 1.526 1.410 0.294) 2.098 16.542 ( 0.981 -1.939 -0.142) 2.178 16.646 ( -0.766 2.517 -2.302) 3.496 16.788 ( -0.315 -1.760 0.391) 1.830 16.810 ( 3.582 -6.458 0.484) 7.401 17.445 ( -10.779 7.220 0.525) 12.984 17.543 ( -8.502 0.896 -1.940) 8.766 108.729 ( -0.029 -0.768 0.043) 0.770 108.733 ( -0.118 -0.858 -0.035) 0.867 108.734 ( -0.102 -0.487 0.106) 0.509 108.743 ( -0.170 -0.737 -0.102) 0.763 ======================= Grid point 128 (51/84) ======================= q-point: ( 0.29 0.42 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 3.379 3.290 -2.945) 5.560 1.340 ( 4.740 0.922 -1.571) 5.078 1.433 ( -1.636 3.368 3.466) 5.102 1.572 ( -1.363 -2.202 0.201) 2.597 1.644 ( 1.126 1.778 -0.753) 2.235 1.707 ( -0.016 -0.196 -0.486) 0.524 1.760 ( 0.613 -2.459 -0.940) 2.703 1.839 ( -2.606 -2.825 -1.337) 4.069 1.938 ( 1.903 1.943 1.509) 3.110 1.996 ( 1.073 -0.346 0.142) 1.136 2.136 ( 0.066 6.299 1.719) 6.530 2.201 ( -1.022 4.420 -0.106) 4.538 2.260 ( -0.985 1.499 -0.884) 2.000 2.315 ( -1.281 -1.561 -0.664) 2.125 2.321 ( -2.088 2.813 1.343) 3.752 2.387 ( -1.065 1.815 -0.361) 2.135 2.503 ( 1.854 6.394 1.453) 6.814 2.604 ( -0.545 8.027 -1.453) 8.175 2.741 ( 1.842 -1.431 2.105) 3.142 2.897 ( -3.046 -3.296 -1.915) 4.879 4.408 ( 2.238 4.296 -2.845) 5.617 4.424 ( 1.267 2.477 -2.343) 3.638 4.558 ( -1.948 6.383 4.112) 7.839 4.632 ( -2.661 3.971 1.367) 4.971 7.689 ( -0.084 3.777 0.052) 3.778 7.699 ( -0.374 4.498 -0.193) 4.518 7.881 ( 0.720 -5.162 0.507) 5.237 7.918 ( -0.356 -5.414 -0.376) 5.439 8.352 ( 0.862 0.241 0.126) 0.904 8.367 ( 0.350 0.000 -0.205) 0.406 8.539 ( 0.200 -6.716 0.409) 6.731 8.562 ( -0.333 -8.009 -0.142) 8.017 10.494 ( -0.102 4.615 0.448) 4.638 10.512 ( -0.702 4.104 0.241) 4.171 10.560 ( 0.733 1.192 -0.404) 1.456 10.569 ( 0.459 1.109 -0.465) 1.287 16.078 ( 5.585 4.357 2.347) 7.462 16.173 ( 8.861 2.954 0.579) 9.359 16.562 ( -0.382 1.652 -1.962) 2.594 16.603 ( -3.268 5.399 -1.046) 6.397 16.761 ( -1.996 0.551 1.420) 2.510 16.904 ( 5.251 -9.534 -2.557) 11.181 17.180 ( -16.195 5.036 2.605) 17.159 17.343 ( -11.390 -3.361 -1.825) 12.015 108.729 ( -0.042 -0.773 -0.002) 0.774 108.730 ( -0.119 -0.814 -0.022) 0.823 108.732 ( -0.121 -0.631 0.105) 0.651 108.739 ( -0.243 -0.856 -0.074) 0.893 ======================= Grid point 129 (52/84) ======================= q-point: ( 0.43 0.42 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 2.283 3.851 -0.150) 4.479 1.389 ( -1.682 2.741 2.125) 3.854 1.441 ( 4.349 -1.160 -2.005) 4.928 1.521 ( -3.819 -3.056 -1.240) 5.046 1.667 ( 1.577 0.704 0.612) 1.832 1.696 ( -1.181 0.809 1.685) 2.211 1.772 ( 0.501 -3.857 -1.151) 4.055 1.794 ( -1.941 -3.057 -0.938) 3.740 2.011 ( 5.742 4.004 0.161) 7.002 2.058 ( 4.425 2.178 -0.347) 4.944 2.117 ( -3.363 3.304 0.677) 4.763 2.146 ( -4.447 6.638 -0.388) 8.000 2.236 ( -0.030 0.749 0.911) 1.180 2.262 ( -2.280 2.027 1.561) 3.427 2.336 ( 1.567 -0.303 -0.991) 1.879 2.366 ( -1.401 0.429 -0.921) 1.731 2.544 ( 2.304 7.518 0.593) 7.885 2.583 ( -1.656 7.916 -0.368) 8.095 2.781 ( 2.523 -1.628 0.659) 3.074 2.836 ( -3.246 -2.101 -0.699) 3.929 4.444 ( 1.562 4.339 -0.457) 4.634 4.456 ( 1.082 4.425 -0.520) 4.585 4.533 ( 0.189 4.154 1.313) 4.361 4.575 ( -3.257 3.349 0.182) 4.675 7.689 ( 0.102 4.062 -0.018) 4.063 7.693 ( -0.274 4.322 -0.103) 4.332 7.895 ( 0.756 -5.492 0.191) 5.547 7.909 ( -0.608 -5.587 -0.122) 5.622 8.366 ( 0.527 0.249 0.106) 0.592 8.371 ( 0.018 0.167 0.007) 0.168 8.545 ( 0.449 -6.760 0.143) 6.776 8.554 ( -0.496 -7.238 -0.065) 7.255 10.495 ( 0.156 4.617 0.447) 4.641 10.501 ( -0.467 4.447 0.376) 4.487 10.571 ( 0.411 0.536 -0.568) 0.883 10.574 ( 0.074 0.471 -0.594) 0.762 16.222 ( 9.926 7.163 2.210) 12.438 16.396 ( 13.141 3.683 -2.181) 13.821 16.430 ( -10.303 8.200 0.524) 13.178 16.582 ( -3.015 3.113 -4.761) 6.438 16.736 ( 0.087 1.348 3.933) 4.158 16.843 ( -12.860 2.765 4.328) 13.848 17.039 ( 4.813 -9.983 -1.819) 11.231 17.159 ( -7.848 -8.224 -2.558) 11.652 108.728 ( -0.031 -0.689 -0.001) 0.690 108.728 ( -0.082 -0.664 0.003) 0.669 108.731 ( 0.083 -0.938 0.033) 0.943 108.734 ( -0.205 -0.958 -0.033) 0.980 ======================= Grid point 133 (53/84) ======================= q-point: ( 0.00 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( 0.000 -2.835 -4.321) 5.168 1.229 ( 0.000 2.835 -4.321) 5.168 1.595 ( 0.000 -4.917 0.676) 4.963 1.595 ( 0.000 4.917 0.676) 4.963 1.623 ( 0.000 -0.051 -0.392) 0.395 1.623 ( 0.000 0.051 -0.392) 0.395 1.808 ( 0.000 -0.162 3.000) 3.005 1.808 ( 0.000 0.162 3.000) 3.005 1.956 ( 0.000 -4.139 -0.403) 4.159 1.956 ( 0.000 4.139 -0.403) 4.159 2.235 ( 0.000 -0.663 -0.910) 1.126 2.235 ( 0.000 0.663 -0.910) 1.126 2.282 ( 0.000 -1.185 -2.842) 3.080 2.282 ( 0.000 1.185 -2.842) 3.080 2.449 ( 0.000 -0.254 2.318) 2.331 2.449 ( 0.000 0.254 2.318) 2.331 2.578 ( 0.000 -6.100 2.321) 6.527 2.578 ( 0.000 6.100 2.321) 6.527 2.817 ( 0.000 -8.492 -1.310) 8.592 2.817 ( 0.000 8.492 -1.310) 8.592 4.418 ( 0.000 -0.842 -5.161) 5.229 4.418 ( 0.000 0.842 -5.161) 5.229 4.706 ( 0.000 -2.312 4.907) 5.424 4.706 ( 0.000 2.312 4.907) 5.424 7.768 ( 0.000 -3.365 -0.053) 3.366 7.768 ( 0.000 3.365 -0.053) 3.366 7.818 ( 0.000 -4.582 0.031) 4.582 7.818 ( 0.000 4.582 0.031) 4.582 8.388 ( 0.000 -1.507 -0.964) 1.789 8.388 ( 0.000 1.507 -0.964) 1.789 8.431 ( 0.000 -0.074 1.005) 1.008 8.431 ( 0.000 0.074 1.005) 1.008 10.549 ( 0.000 -0.693 -0.429) 0.815 10.549 ( 0.000 0.693 -0.429) 0.815 10.576 ( 0.000 -0.149 0.471) 0.494 10.576 ( 0.000 0.149 0.471) 0.494 16.042 ( 0.000 -3.533 0.961) 3.661 16.042 ( 0.000 3.533 0.961) 3.661 16.544 ( 0.000 -4.344 -1.414) 4.568 16.544 ( 0.000 4.344 -1.414) 4.568 16.778 ( 0.000 -1.881 1.227) 2.246 16.778 ( 0.000 1.881 1.227) 2.246 17.639 ( 0.000 -1.534 -0.924) 1.791 17.639 ( 0.000 1.534 -0.924) 1.791 108.724 ( 0.000 -0.118 0.011) 0.119 108.724 ( 0.000 0.118 0.011) 0.119 108.734 ( 0.000 -0.281 -0.007) 0.282 108.734 ( 0.000 0.281 -0.007) 0.282 ======================= Grid point 135 (54/84) ======================= q-point: ( 0.14 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( 3.393 -2.153 -3.445) 5.293 1.264 ( 3.393 2.153 -3.445) 5.293 1.566 ( -2.524 -4.110 0.891) 4.904 1.566 ( -2.524 4.110 0.891) 4.904 1.644 ( 1.769 -0.862 -1.170) 2.290 1.644 ( 1.769 0.862 -1.170) 2.290 1.803 ( -0.794 -3.254 2.374) 4.106 1.803 ( -0.794 3.254 2.374) 4.106 1.948 ( -0.290 -3.188 0.016) 3.201 1.948 ( -0.290 3.188 0.016) 3.201 2.234 ( -0.084 -1.699 -0.658) 1.824 2.234 ( -0.084 1.699 -0.658) 1.824 2.286 ( 0.118 -1.058 -2.061) 2.320 2.286 ( 0.118 1.058 -2.061) 2.320 2.430 ( -1.882 -0.989 1.864) 2.828 2.430 ( -1.882 0.989 1.864) 2.828 2.595 ( 1.718 -6.024 1.855) 6.533 2.595 ( 1.718 6.024 1.855) 6.533 2.808 ( -0.978 -8.115 -1.144) 8.254 2.808 ( -0.978 8.115 -1.144) 8.254 4.426 ( 0.953 -0.635 -4.631) 4.770 4.426 ( 0.953 0.635 -4.631) 4.770 4.689 ( -1.690 -2.347 4.477) 5.330 4.689 ( -1.690 2.347 4.477) 5.330 7.769 ( 0.182 -3.519 -0.060) 3.524 7.769 ( 0.182 3.519 -0.060) 3.524 7.815 ( -0.336 -4.610 0.027) 4.622 7.815 ( -0.336 4.610 0.027) 4.622 8.392 ( 0.496 -1.255 -0.899) 1.622 8.392 ( 0.496 1.255 -0.899) 1.622 8.433 ( 0.143 -0.363 0.946) 1.023 8.433 ( 0.143 0.363 0.946) 1.023 10.550 ( 0.115 -0.892 -0.410) 0.988 10.550 ( 0.115 0.892 -0.410) 0.988 10.574 ( -0.208 -0.598 0.411) 0.755 10.574 ( -0.208 0.598 0.411) 0.755 16.065 ( 2.747 -2.916 1.619) 4.321 16.065 ( 2.747 2.916 1.619) 4.321 16.577 ( 3.117 -5.208 -2.691) 6.639 16.577 ( 3.117 5.208 -2.691) 6.639 16.776 ( -0.257 -1.672 1.490) 2.254 16.776 ( -0.257 1.672 1.490) 2.254 17.535 ( -10.709 -2.114 -0.554) 10.929 17.535 ( -10.709 2.114 -0.554) 10.929 108.723 ( -0.077 -0.099 0.010) 0.126 108.723 ( -0.077 0.099 0.010) 0.126 108.732 ( -0.182 -0.256 -0.007) 0.314 108.732 ( -0.182 0.256 -0.007) 0.314 ======================= Grid point 137 (55/84) ======================= q-point: ( 0.29 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 3.935 -1.034 -1.718) 4.417 1.337 ( 3.935 1.034 -1.718) 4.417 1.513 ( -2.953 -3.797 1.065) 4.927 1.513 ( -2.953 3.797 1.065) 4.927 1.678 ( 1.553 -2.151 -2.143) 3.411 1.678 ( 1.553 2.151 -2.143) 3.411 1.774 ( -2.152 -3.085 0.805) 3.847 1.774 ( -2.152 3.085 0.805) 3.847 1.971 ( 3.057 -1.603 1.307) 3.691 1.971 ( 3.057 1.603 1.307) 3.691 2.226 ( -1.400 -3.043 0.132) 3.352 2.226 ( -1.400 3.043 0.132) 3.352 2.284 ( 0.063 -2.501 -0.865) 2.647 2.284 ( 0.063 2.501 -0.865) 2.647 2.386 ( -2.506 -2.172 0.410) 3.342 2.386 ( -2.506 2.172 0.410) 3.342 2.637 ( 2.580 -5.945 1.030) 6.562 2.637 ( 2.580 5.945 1.030) 6.562 2.781 ( -1.912 -7.216 -0.717) 7.499 2.781 ( -1.912 7.216 -0.717) 7.499 4.456 ( 2.233 -0.163 -3.141) 3.857 4.456 ( 2.233 0.163 -3.141) 3.857 4.644 ( -3.072 -2.288 3.216) 5.002 4.644 ( -3.072 2.288 3.216) 5.002 7.775 ( 0.382 -3.866 -0.068) 3.885 7.775 ( 0.382 3.866 -0.068) 3.885 7.806 ( -0.562 -4.615 0.010) 4.649 7.806 ( -0.562 4.615 0.010) 4.649 8.405 ( 0.813 -0.805 -0.655) 1.318 8.405 ( 0.813 0.805 -0.655) 1.318 8.435 ( 0.025 -0.680 0.720) 0.991 8.435 ( 0.025 0.680 0.720) 0.991 10.553 ( 0.192 -1.195 -0.336) 1.257 10.553 ( 0.192 1.195 -0.336) 1.257 10.569 ( -0.323 -1.040 0.247) 1.117 10.569 ( -0.323 1.040 0.247) 1.117 16.161 ( 7.773 -3.422 2.388) 8.823 16.161 ( 7.773 3.422 2.388) 8.823 16.632 ( 1.410 -4.119 -4.892) 6.548 16.632 ( 1.410 4.119 -4.892) 6.548 16.774 ( 0.631 -2.485 2.199) 3.378 16.774 ( 0.631 2.485 2.199) 3.378 17.270 ( -16.224 -4.002 0.197) 16.712 17.270 ( -16.224 4.002 0.197) 16.712 108.721 ( -0.065 -0.050 0.007) 0.082 108.721 ( -0.065 0.050 0.007) 0.082 108.728 ( -0.259 -0.194 -0.005) 0.323 108.728 ( -0.259 0.194 -0.005) 0.323 ======================= Grid point 139 (56/84) ======================= q-point: ( 0.43 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( 3.110 -1.701 -0.574) 3.591 1.403 ( 3.110 1.701 -0.574) 3.591 1.458 ( -2.848 -3.061 0.392) 4.200 1.458 ( -2.848 3.061 0.392) 4.200 1.702 ( 1.310 -2.642 -0.996) 3.112 1.702 ( 1.310 2.642 -0.996) 3.112 1.733 ( -1.984 -2.525 0.124) 3.214 1.733 ( -1.984 2.525 0.124) 3.214 2.058 ( 5.667 -1.456 1.138) 5.961 2.058 ( 5.667 1.456 1.138) 5.961 2.163 ( -5.007 -2.093 0.868) 5.496 2.163 ( -5.007 2.093 0.868) 5.496 2.303 ( 1.803 -3.568 -0.676) 4.054 2.303 ( 1.803 3.568 -0.676) 4.054 2.342 ( -2.217 -3.282 -0.534) 3.997 2.342 ( -2.217 3.282 -0.534) 3.997 2.688 ( 2.753 -5.924 0.334) 6.541 2.688 ( 2.753 5.924 0.334) 6.541 2.738 ( -2.555 -6.332 -0.206) 6.831 2.738 ( -2.555 6.332 -0.206) 6.831 4.510 ( 3.412 -1.003 -1.011) 3.697 4.510 ( 3.412 1.003 -1.011) 3.697 4.578 ( -3.756 -1.854 1.273) 4.377 4.578 ( -3.756 1.854 1.273) 4.378 7.784 ( 0.555 -4.224 -0.056) 4.261 7.784 ( 0.555 4.224 -0.056) 4.261 7.795 ( -0.631 -4.490 -0.023) 4.534 7.795 ( -0.631 4.490 -0.023) 4.534 8.421 ( 0.769 -0.675 -0.214) 1.045 8.421 ( 0.769 0.675 -0.214) 1.045 8.432 ( -0.381 -0.765 0.301) 0.906 8.432 ( -0.381 0.765 0.301) 0.906 10.557 ( 0.259 -1.342 -0.187) 1.380 10.557 ( 0.259 1.342 -0.187) 1.380 10.562 ( -0.323 -1.290 0.025) 1.330 10.562 ( -0.323 1.290 0.025) 1.330 16.354 ( 12.268 -5.713 1.652) 13.633 16.354 ( 12.268 5.713 1.652) 13.633 16.569 ( -8.555 -4.967 -1.785) 10.052 16.569 ( -8.555 4.967 -1.785) 10.052 16.831 ( 5.475 -8.399 0.059) 10.026 16.831 ( 5.475 8.399 0.059) 10.026 16.988 ( -12.059 -8.285 -0.015) 14.631 16.988 ( -12.059 8.285 -0.015) 14.631 108.721 ( 0.052 -0.049 0.003) 0.072 108.721 ( 0.052 0.049 0.003) 0.072 108.723 ( -0.196 -0.119 -0.002) 0.230 108.723 ( -0.196 0.119 -0.002) 0.230 ======================= Grid point 182 (57/84) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 0.000 0.000 14.646) 14.646 0.610 ( 0.000 0.000 16.142) 16.142 0.831 ( 0.000 0.000 -13.531) 13.531 0.897 ( 0.000 0.000 -11.575) 11.575 1.028 ( 0.000 0.000 21.459) 21.459 1.196 ( 0.000 0.000 1.605) 1.605 1.228 ( 0.000 0.000 -1.674) 1.674 1.461 ( 0.000 0.000 -21.370) 21.370 1.612 ( 0.000 0.000 6.853) 6.853 1.633 ( 0.000 0.000 6.787) 6.787 1.740 ( 0.000 0.000 -4.581) 4.581 1.741 ( 0.000 0.000 -6.671) 6.671 1.987 ( 0.000 0.000 9.915) 9.915 2.130 ( 0.000 0.000 -5.265) 5.265 2.342 ( 0.000 0.000 0.599) 0.599 2.368 ( 0.000 0.000 -1.924) 1.924 2.601 ( 0.000 0.000 1.919) 1.919 2.637 ( 0.000 0.000 -1.874) 1.874 3.008 ( 0.000 0.000 4.575) 4.575 3.056 ( 0.000 0.000 0.465) 0.465 3.065 ( 0.000 0.000 -0.479) 0.479 3.084 ( 0.000 0.000 -3.342) 3.342 4.517 ( 0.000 0.000 1.702) 1.702 4.550 ( 0.000 0.000 -1.682) 1.682 7.580 ( 0.000 0.000 1.280) 1.280 7.606 ( 0.000 0.000 -1.386) 1.386 8.666 ( 0.000 0.000 2.081) 2.081 8.701 ( 0.000 0.000 -1.611) 1.611 9.069 ( 0.000 0.000 0.231) 0.231 9.073 ( 0.000 0.000 -0.233) 0.233 9.429 ( 0.000 0.000 0.346) 0.346 9.435 ( 0.000 0.000 -0.281) 0.281 9.531 ( 0.000 0.000 0.261) 0.261 9.536 ( 0.000 0.000 -0.263) 0.263 9.862 ( 0.000 0.000 4.005) 4.005 9.942 ( 0.000 0.000 -4.252) 4.252 15.273 ( 0.000 0.000 2.209) 2.209 15.324 ( 0.000 0.000 -3.298) 3.298 15.670 ( 0.000 0.000 4.737) 4.737 15.749 ( 0.000 0.000 -3.644) 3.644 16.621 ( 0.000 0.000 0.664) 0.664 16.640 ( 0.000 0.000 -1.374) 1.374 17.479 ( 0.000 0.000 9.811) 9.811 17.660 ( 0.000 0.000 -9.043) 9.043 108.802 ( 0.000 0.000 1.056) 1.056 108.823 ( 0.000 0.000 -1.215) 1.215 108.878 ( 0.000 0.000 0.110) 0.110 108.879 ( 0.000 0.000 0.044) 0.044 ======================= Grid point 183 (58/84) ======================= q-point: ( 0.14 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 5.411 0.000 13.065) 14.141 0.654 ( 5.468 0.000 14.426) 15.427 0.864 ( 3.321 0.000 -12.705) 13.132 0.920 ( 2.433 0.000 -13.543) 13.760 1.184 ( -1.302 0.000 1.992) 2.380 1.196 ( 16.235 0.000 20.409) 26.079 1.223 ( -0.603 0.000 -2.017) 2.105 1.570 ( 8.270 0.000 -14.879) 17.023 1.604 ( 0.379 0.000 3.068) 3.091 1.625 ( -0.835 0.000 6.337) 6.392 1.723 ( -1.674 0.000 -4.220) 4.540 1.732 ( -1.684 0.000 -6.297) 6.518 1.909 ( -6.075 0.000 8.800) 10.693 2.065 ( -4.998 0.000 -7.743) 9.216 2.384 ( 4.126 0.000 4.117) 5.828 2.448 ( 4.461 0.000 -2.467) 5.098 2.545 ( -3.625 0.000 1.924) 4.104 2.588 ( -4.452 0.000 -2.399) 5.057 2.956 ( -5.508 0.000 4.136) 6.888 3.027 ( -5.826 0.000 -3.346) 6.719 3.057 ( 0.147 0.000 0.415) 0.441 3.066 ( 0.052 0.000 -0.434) 0.437 4.552 ( 3.438 0.000 1.804) 3.883 4.586 ( 3.352 0.000 -1.658) 3.740 7.600 ( 2.029 0.000 0.922) 2.228 7.618 ( 1.295 0.000 -0.983) 1.626 8.534 ( -9.696 0.000 7.385) 12.188 8.654 ( -6.143 0.000 -5.917) 8.529 9.070 ( 0.076 0.000 0.209) 0.223 9.074 ( 0.031 0.000 -0.211) 0.213 9.422 ( -0.318 0.000 0.431) 0.535 9.430 ( -0.290 0.000 -0.381) 0.478 9.530 ( -0.065 0.000 0.237) 0.246 9.535 ( -0.115 0.000 -0.239) 0.265 9.830 ( -0.095 0.000 10.650) 10.650 10.027 ( 3.333 0.000 -10.745) 11.250 15.290 ( 1.705 0.000 2.107) 2.710 15.339 ( 1.419 0.000 -3.125) 3.432 15.666 ( -0.387 0.000 4.423) 4.440 15.740 ( -0.956 0.000 -3.403) 3.534 16.679 ( 6.774 0.000 4.123) 7.930 16.794 ( 12.602 0.000 -8.083) 14.972 17.432 ( -4.627 0.000 10.898) 11.840 17.629 ( -3.313 0.000 -9.654) 10.207 108.806 ( 0.484 0.000 0.930) 1.049 108.824 ( 0.126 0.000 -0.890) 0.898 108.879 ( 0.299 0.000 0.467) 0.555 108.890 ( 0.648 0.000 -0.854) 1.072 ======================= Grid point 184 (59/84) ======================= q-point: ( 0.29 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 7.666 0.000 9.899) 12.520 0.808 ( 10.268 0.000 9.810) 14.201 0.941 ( 4.272 0.000 -10.201) 11.060 1.002 ( 6.246 0.000 -10.254) 12.006 1.148 ( -2.415 0.000 2.737) 3.650 1.203 ( -1.529 0.000 -2.982) 3.352 1.466 ( -3.500 0.000 7.374) 8.162 1.595 ( 16.559 0.000 14.377) 21.929 1.608 ( -0.706 0.000 4.840) 4.891 1.609 ( -8.963 0.000 -7.289) 11.553 1.681 ( -2.606 0.000 -3.012) 3.983 1.837 ( -0.241 0.000 7.545) 7.548 1.856 ( 14.422 0.000 -12.475) 19.069 1.982 ( -3.284 0.000 -7.154) 7.872 2.420 ( -0.162 0.000 3.487) 3.491 2.475 ( -0.647 0.000 -1.289) 1.442 2.500 ( -3.971 0.000 1.676) 4.310 2.549 ( 0.508 0.000 -2.435) 2.487 2.820 ( -7.654 0.000 2.433) 8.032 2.882 ( -8.756 0.000 -3.996) 9.625 3.061 ( 0.209 0.000 0.278) 0.348 3.067 ( 0.039 0.000 -0.309) 0.311 4.628 ( 4.164 0.000 1.625) 4.469 4.654 ( 3.451 0.000 -0.953) 3.580 7.650 ( 3.030 0.000 0.389) 3.055 7.653 ( 2.266 0.000 0.013) 2.266 8.377 ( -6.254 0.000 6.646) 9.126 8.508 ( -8.368 0.000 -7.203) 11.041 9.071 ( 0.110 0.000 0.146) 0.183 9.074 ( 0.026 0.000 -0.147) 0.149 9.423 ( 0.373 0.000 0.226) 0.436 9.429 ( 0.128 0.000 -0.289) 0.316 9.529 ( -0.066 0.000 0.166) 0.179 9.532 ( -0.160 0.000 -0.167) 0.232 9.848 ( 1.541 0.000 9.930) 10.049 10.025 ( -2.808 0.000 -8.788) 9.226 15.331 ( 2.536 0.000 1.730) 3.070 15.371 ( 1.735 0.000 -2.445) 2.998 15.658 ( -0.367 0.000 3.348) 3.368 15.715 ( -1.685 0.000 -2.631) 3.125 16.838 ( 9.356 0.000 8.001) 12.311 17.031 ( 11.743 0.000 -11.958) 16.759 17.321 ( -6.957 0.000 11.855) 13.746 17.537 ( -6.315 0.000 -10.559) 12.303 108.818 ( 0.717 0.000 0.641) 0.962 108.828 ( 0.313 0.000 -0.379) 0.491 108.885 ( 0.238 0.000 0.310) 0.390 108.896 ( -0.025 0.000 -0.964) 0.965 ======================= Grid point 185 (60/84) ======================= q-point: ( 0.43 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( 6.881 0.000 6.183) 9.251 0.982 ( -1.563 0.000 -1.669) 2.287 1.015 ( 10.939 0.000 5.529) 12.257 1.120 ( 0.787 0.000 -1.239) 1.468 1.124 ( 3.855 0.000 -5.424) 6.655 1.164 ( -2.661 0.000 -4.066) 4.859 1.321 ( -5.431 0.000 3.933) 6.706 1.412 ( -10.484 0.000 -5.247) 11.724 1.606 ( 0.653 0.000 2.235) 2.328 1.634 ( -2.198 0.000 -0.746) 2.322 1.836 ( 2.668 0.000 4.340) 5.095 1.891 ( -3.512 0.000 -1.025) 3.659 1.998 ( 19.707 0.000 10.077) 22.134 2.182 ( 16.174 0.000 -8.747) 18.387 2.335 ( -13.891 0.000 7.298) 15.691 2.430 ( -0.004 0.000 -0.191) 0.192 2.437 ( -4.804 0.000 -1.774) 5.121 2.476 ( -6.632 0.000 -5.593) 8.675 2.737 ( -0.822 0.000 -0.418) 0.923 2.759 ( -3.261 0.000 -2.807) 4.302 3.065 ( 0.161 0.000 0.085) 0.182 3.067 ( -0.051 0.000 -0.124) 0.134 4.691 ( 2.112 0.000 0.989) 2.332 4.700 ( 1.128 0.000 0.066) 1.130 7.693 ( 1.587 0.000 0.859) 1.805 7.696 ( 1.375 0.000 0.598) 1.499 8.313 ( -0.278 0.000 1.182) 1.215 8.369 ( -5.807 0.000 -4.485) 7.337 9.073 ( 0.084 0.000 0.053) 0.099 9.074 ( -0.022 0.000 -0.052) 0.057 9.431 ( 0.285 0.000 0.035) 0.287 9.432 ( 0.134 0.000 -0.081) 0.156 9.528 ( 0.010 0.000 0.060) 0.061 9.529 ( -0.111 0.000 -0.060) 0.127 9.887 ( 2.726 0.000 4.330) 5.116 9.953 ( -4.160 0.000 -2.609) 4.910 15.375 ( 1.855 0.000 0.794) 2.018 15.392 ( 0.224 0.000 -0.923) 0.950 15.659 ( 0.595 0.000 1.246) 1.381 15.682 ( -1.688 0.000 -1.117) 2.024 17.013 ( 9.104 0.000 10.460) 13.866 17.176 ( -7.880 0.000 11.908) 14.279 17.232 ( 9.320 0.000 -12.259) 15.399 17.399 ( -8.232 0.000 -11.357) 14.027 108.830 ( 0.464 0.000 0.338) 0.574 108.833 ( 0.113 0.000 0.022) 0.115 108.888 ( 0.159 0.000 -0.073) 0.175 108.892 ( -0.312 0.000 -0.543) 0.626 ======================= Grid point 189 (61/84) ======================= q-point: ( 0.00 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 0.000 6.516 14.217) 15.639 0.665 ( 0.000 5.927 14.595) 15.752 0.916 ( 0.000 6.440 -13.402) 14.869 0.937 ( 0.000 4.219 -13.144) 13.804 1.199 ( 0.000 16.190 16.834) 23.356 1.297 ( 0.000 9.318 1.315) 9.411 1.326 ( 0.000 8.952 -1.348) 9.053 1.521 ( 0.000 6.804 -14.295) 15.831 1.597 ( 0.000 -0.897 6.534) 6.595 1.716 ( 0.000 1.572 -5.730) 5.941 1.794 ( 0.000 10.181 3.947) 10.919 1.919 ( 0.000 12.463 -7.932) 14.773 1.973 ( 0.000 0.128 8.829) 8.830 2.112 ( 0.000 -1.483 -5.360) 5.561 2.316 ( 0.000 -1.974 1.400) 2.420 2.350 ( 0.000 -1.463 -2.103) 2.562 2.573 ( 0.000 -2.340 1.546) 2.805 2.600 ( 0.000 -2.876 -1.423) 3.209 2.886 ( 0.000 -7.814 2.298) 8.145 2.919 ( 0.000 -8.477 -0.922) 8.527 3.289 ( 0.000 17.515 1.548) 17.584 3.309 ( 0.000 15.839 -0.272) 15.841 4.492 ( 0.000 -2.346 1.658) 2.872 4.524 ( 0.000 -2.417 -1.647) 2.925 7.578 ( 0.000 -0.177 1.181) 1.194 7.601 ( 0.000 -0.381 -1.272) 1.328 8.452 ( 0.000 -14.647 4.913) 15.449 8.504 ( 0.000 -12.056 -1.246) 12.121 9.065 ( 0.000 -4.161 1.363) 4.379 9.093 ( 0.000 -6.013 -1.620) 6.228 9.393 ( 0.000 -10.981 1.226) 11.050 9.400 ( 0.000 -12.509 0.441) 12.517 9.581 ( 0.000 13.276 1.481) 13.359 9.630 ( 0.000 15.756 -3.883) 16.228 9.925 ( 0.000 7.372 2.275) 7.715 9.972 ( 0.000 5.772 -2.590) 6.327 15.570 ( 0.000 18.895 4.549) 19.435 15.741 ( 0.000 8.610 3.394) 9.254 15.742 ( 0.000 25.871 -14.355) 29.587 15.806 ( 0.000 12.884 -5.052) 13.839 16.663 ( 0.000 4.371 1.024) 4.490 16.692 ( 0.000 5.500 -2.101) 5.888 17.437 ( 0.000 -4.093 8.706) 9.620 17.601 ( 0.000 -5.764 -8.332) 10.131 108.798 ( 0.000 -0.338 0.907) 0.968 108.817 ( 0.000 -0.627 -1.050) 1.223 108.862 ( 0.000 -1.475 0.317) 1.509 108.864 ( 0.000 -1.325 0.031) 1.325 ======================= Grid point 190 (62/84) ======================= q-point: ( 0.14 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 4.804 4.626 12.741) 14.381 0.804 ( 8.343 10.527 9.886) 16.678 0.905 ( 1.800 3.150 -12.489) 13.005 1.015 ( 5.411 8.517 -10.735) 14.733 1.274 ( 2.130 9.772 6.522) 11.940 1.317 ( 0.656 9.814 1.742) 9.989 1.327 ( 6.997 10.699 8.034) 15.099 1.576 ( -1.399 0.253 4.966) 5.166 1.608 ( 7.230 3.185 -9.292) 12.196 1.700 ( -1.844 1.124 -6.458) 6.809 1.799 ( 0.514 11.242 2.525) 11.534 1.891 ( -5.760 5.896 2.373) 8.578 1.909 ( -2.607 6.900 -0.588) 7.399 2.050 ( -4.527 -1.145 -7.776) 9.070 2.360 ( 3.720 -2.039 3.763) 5.671 2.414 ( 3.595 -2.846 -1.948) 4.982 2.519 ( -3.667 -2.143 1.875) 4.643 2.561 ( -4.023 -2.254 -2.139) 5.083 2.837 ( -4.688 -7.603 2.057) 9.166 2.869 ( -4.690 -8.569 -1.032) 9.822 3.285 ( -0.411 17.092 1.695) 17.181 3.312 ( -0.241 16.919 -1.031) 16.952 4.522 ( 2.903 -2.832 1.684) 4.391 4.553 ( 2.702 -3.054 -1.495) 4.344 7.594 ( 1.724 -0.442 0.913) 2.000 7.612 ( 1.134 -0.519 -0.934) 1.558 8.395 ( -4.680 -10.295 6.248) 12.921 8.486 ( -2.636 -11.753 -3.691) 12.598 9.053 ( -1.052 -3.974 1.041) 4.240 9.076 ( -1.575 -4.658 -1.494) 5.139 9.353 ( -2.781 -13.205 3.037) 13.832 9.389 ( -1.596 -12.591 -0.915) 12.725 9.579 ( -0.058 13.288 0.970) 13.324 9.607 ( -1.392 15.298 -1.951) 15.485 9.941 ( 2.698 9.111 5.552) 11.005 10.059 ( 5.194 4.680 -6.954) 9.861 15.546 ( -2.041 16.893 2.672) 17.224 15.637 ( -7.258 22.948 -6.375) 24.898 15.751 ( -0.434 10.988 0.445) 11.006 15.789 ( -1.228 6.069 -2.277) 6.598 16.717 ( 6.420 3.809 4.944) 8.954 16.847 ( 11.915 5.108 -8.844) 15.693 17.393 ( -4.316 -3.750 9.646) 11.213 17.574 ( -2.911 -5.399 -9.015) 10.904 108.802 ( 0.398 -0.420 0.805) 0.992 108.817 ( 0.104 -0.640 -0.787) 1.020 108.865 ( 0.335 -1.319 0.361) 1.408 108.872 ( 0.579 -1.611 -0.447) 1.770 ======================= Grid point 191 (63/84) ======================= q-point: ( 0.29 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 10.663 4.240 7.817) 13.884 0.940 ( 6.554 10.097 2.419) 12.279 0.994 ( 6.864 6.640 -3.703) 10.243 1.120 ( 5.519 10.447 -8.354) 14.470 1.257 ( -2.023 10.003 1.985) 10.396 1.297 ( -1.595 8.575 -1.976) 8.943 1.483 ( -6.197 1.551 6.629) 9.206 1.607 ( 15.280 3.081 12.349) 19.887 1.615 ( -7.495 0.821 -6.824) 10.169 1.716 ( 1.491 8.483 3.441) 9.275 1.800 ( -2.862 4.340 2.509) 5.772 1.854 ( 1.009 5.312 -0.383) 5.421 1.893 ( 7.913 5.949 -8.016) 12.738 1.980 ( -2.483 0.952 -7.021) 7.508 2.385 ( -0.779 -3.324 3.796) 5.105 2.435 ( -0.443 -3.771 -0.373) 3.816 2.468 ( -5.390 -2.556 0.491) 5.986 2.506 ( -0.441 -3.592 -2.352) 4.316 2.737 ( -4.849 -5.567 0.951) 7.443 2.765 ( -5.687 -7.230 -1.666) 9.348 3.275 ( -0.535 17.262 1.139) 17.308 3.297 ( -1.139 17.913 -1.123) 17.984 4.586 ( 3.538 -3.891 1.419) 5.447 4.609 ( 2.881 -4.153 -0.861) 5.127 7.637 ( 2.503 -1.193 0.480) 2.814 7.642 ( 1.873 -1.003 -0.116) 2.128 8.311 ( -3.619 -5.604 4.997) 8.335 8.408 ( -5.108 -8.209 -5.201) 10.979 9.034 ( -0.809 -4.056 0.635) 4.184 9.046 ( -1.309 -3.543 -0.687) 3.840 9.313 ( -1.362 -15.733 2.991) 16.073 9.352 ( -2.056 -14.552 -1.283) 14.752 9.581 ( 0.222 13.328 0.516) 13.340 9.592 ( -0.321 14.330 -0.640) 14.348 10.001 ( 3.214 10.637 5.394) 12.352 10.114 ( 0.691 7.209 -6.360) 9.638 15.511 ( -1.485 13.594 0.707) 13.693 15.534 ( -3.163 15.255 -1.556) 15.657 15.739 ( -0.796 8.385 0.854) 8.466 15.762 ( -1.585 4.758 -1.354) 5.195 16.864 ( 8.413 2.491 8.521) 12.231 17.060 ( 10.111 2.462 -11.195) 15.285 17.291 ( -6.204 -2.724 10.339) 12.361 17.495 ( -5.376 -4.122 -10.203) 12.247 108.812 ( 0.602 -0.610 0.563) 1.025 108.821 ( 0.253 -0.715 -0.353) 0.836 108.871 ( 0.258 -1.300 0.222) 1.344 108.879 ( 0.111 -1.581 -0.656) 1.715 ======================= Grid point 192 (64/84) ======================= q-point: ( 0.43 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 11.228 5.127 3.963) 12.964 1.059 ( 5.665 9.535 3.175) 11.537 1.109 ( 2.780 9.613 0.811) 10.040 1.186 ( -3.430 10.141 -2.839) 11.075 1.230 ( 2.539 8.848 -1.049) 9.265 1.274 ( 1.677 7.347 -3.510) 8.314 1.337 ( -6.804 3.072 3.395) 8.201 1.428 ( -10.455 1.948 -5.378) 11.917 1.722 ( 1.102 10.232 2.675) 10.634 1.749 ( -1.725 9.630 -0.030) 9.784 1.827 ( 2.583 -0.324 3.366) 4.255 1.882 ( -3.757 -0.274 -1.764) 4.160 1.995 ( 16.190 0.763 8.474) 18.289 2.154 ( 12.423 -2.249 -7.639) 14.756 2.298 ( -11.105 -2.570 5.754) 12.769 2.384 ( -5.678 -4.620 -2.095) 7.614 2.399 ( -0.029 -2.965 -0.346) 2.985 2.438 ( -4.711 -3.192 -4.737) 7.404 2.687 ( -0.615 -3.706 -0.195) 3.761 2.695 ( -1.478 -4.437 -1.079) 4.799 3.270 ( 0.036 17.478 0.299) 17.480 3.278 ( -0.780 17.832 -0.513) 17.856 4.639 ( 1.797 -4.748 0.798) 5.139 4.647 ( 0.947 -4.856 -0.009) 4.947 7.673 ( 1.187 -1.731 0.564) 2.173 7.675 ( 1.167 -1.925 0.511) 2.309 8.275 ( 0.060 -3.601 0.903) 3.713 8.316 ( -4.078 -4.753 -3.357) 7.106 9.025 ( -0.114 -4.107 0.422) 4.131 9.029 ( -0.546 -3.769 0.013) 3.808 9.302 ( 0.182 -16.882 1.305) 16.934 9.318 ( -1.452 -16.308 -0.403) 16.377 9.585 ( 0.246 13.491 0.244) 13.496 9.589 ( -0.124 13.784 -0.094) 13.785 10.056 ( 2.632 11.470 2.134) 11.960 10.099 ( -1.849 10.340 -2.341) 10.761 15.496 ( -0.034 10.928 0.451) 10.938 15.504 ( -0.772 10.401 -0.322) 10.434 15.727 ( -0.222 6.568 0.106) 6.573 15.735 ( -1.048 5.163 -0.658) 5.309 17.017 ( 7.815 0.326 10.615) 13.186 17.153 ( -6.005 -2.263 11.080) 12.804 17.241 ( 7.047 0.866 -11.530) 13.541 17.378 ( -6.901 -2.023 -11.237) 13.341 108.822 ( 0.396 -0.786 0.297) 0.929 108.825 ( 0.077 -0.813 0.008) 0.817 108.874 ( 0.152 -1.282 -0.071) 1.293 108.878 ( -0.195 -1.377 -0.418) 1.453 ======================= Grid point 196 (65/84) ======================= q-point: ( 0.00 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 0.000 7.349 11.215) 13.408 0.826 ( 0.000 8.999 10.933) 14.160 1.040 ( 0.000 6.625 -12.711) 14.334 1.068 ( 0.000 8.780 -12.345) 15.149 1.524 ( 0.000 12.495 0.563) 12.508 1.528 ( 0.000 9.912 1.065) 9.969 1.582 ( 0.000 6.513 4.335) 7.824 1.598 ( 0.000 15.122 8.907) 17.550 1.675 ( 0.000 2.846 -4.179) 5.056 1.763 ( 0.000 8.574 -7.533) 11.413 1.945 ( 0.000 -0.131 8.205) 8.206 2.025 ( 0.000 9.048 1.905) 9.246 2.091 ( 0.000 -0.210 -3.474) 3.480 2.148 ( 0.000 5.029 -6.523) 8.236 2.307 ( 0.000 2.789 1.869) 3.357 2.344 ( 0.000 2.309 -2.068) 3.100 2.519 ( 0.000 -2.935 2.023) 3.564 2.543 ( 0.000 -2.690 -0.828) 2.815 2.712 ( 0.000 -8.831 1.830) 9.018 2.760 ( 0.000 -6.174 -2.888) 6.816 3.671 ( 0.000 19.522 2.026) 19.626 3.689 ( 0.000 21.473 -0.191) 21.474 4.434 ( 0.000 -3.193 1.582) 3.563 4.464 ( 0.000 -3.257 -1.583) 3.621 7.577 ( 0.000 0.249 0.906) 0.940 7.595 ( 0.000 -0.103 -0.959) 0.964 8.222 ( 0.000 -8.833 3.711) 9.581 8.273 ( 0.000 -10.522 -1.855) 10.685 8.886 ( 0.000 -13.067 1.078) 13.112 8.906 ( 0.000 -11.637 -1.072) 11.686 9.107 ( 0.000 -13.808 2.577) 14.047 9.143 ( 0.000 -11.911 -1.250) 11.977 9.893 ( 0.000 16.156 2.946) 16.423 9.964 ( 0.000 15.827 -4.405) 16.428 10.116 ( 0.000 10.534 1.166) 10.599 10.141 ( 0.000 9.730 -1.541) 9.851 15.787 ( 0.000 6.092 5.735) 8.367 15.872 ( 0.000 4.613 -2.968) 5.485 16.098 ( 0.000 20.373 6.159) 21.284 16.295 ( 0.000 17.008 -14.901) 22.612 16.802 ( 0.000 9.779 1.987) 9.979 16.859 ( 0.000 10.191 -4.146) 11.002 17.333 ( 0.000 -5.423 4.314) 6.930 17.442 ( 0.000 -9.825 -6.199) 11.618 108.788 ( 0.000 -0.635 0.533) 0.829 108.799 ( 0.000 -1.074 -0.634) 1.247 108.828 ( 0.000 -1.867 0.289) 1.890 108.830 ( 0.000 -1.980 0.001) 1.980 ======================= Grid point 197 (66/84) ======================= q-point: ( 0.14 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( 3.944 8.704 9.235) 13.289 0.962 ( 7.074 3.849 -0.374) 8.062 1.028 ( 5.410 11.028 -1.684) 12.398 1.190 ( 8.054 8.420 -10.393) 15.614 1.516 ( -1.180 11.566 1.699) 11.749 1.530 ( -0.152 9.908 0.591) 9.927 1.573 ( -0.944 3.200 4.124) 5.304 1.623 ( 3.335 14.742 6.568) 16.480 1.685 ( 0.265 2.436 -3.695) 4.433 1.769 ( 1.123 8.084 -4.416) 9.280 1.901 ( -3.749 1.877 6.134) 7.430 2.022 ( -5.421 0.071 -5.551) 7.759 2.056 ( 1.915 10.970 2.736) 11.467 2.136 ( -0.222 5.651 -5.101) 7.616 2.341 ( 2.243 1.038 1.568) 2.927 2.372 ( 1.199 0.563 -1.442) 1.958 2.476 ( -3.441 -1.674 2.224) 4.426 2.516 ( -3.441 -1.746 -1.620) 4.185 2.675 ( -3.273 -8.086 1.236) 8.811 2.709 ( -4.360 -6.484 -1.981) 8.061 3.667 ( -0.161 20.189 2.338) 20.324 3.697 ( 0.383 20.962 -0.946) 20.987 4.452 ( 1.835 -3.745 1.447) 4.414 4.479 ( 1.476 -3.895 -1.355) 4.380 7.587 ( 1.036 -0.118 0.771) 1.297 7.602 ( 0.714 -0.339 -0.765) 1.100 8.211 ( -0.994 -7.781 3.492) 8.587 8.265 ( -0.939 -9.996 -2.248) 10.288 8.889 ( 0.245 -12.765 0.956) 12.803 8.906 ( 0.055 -11.215 -0.879) 11.249 9.077 ( -2.886 -12.803 2.692) 13.397 9.116 ( -2.594 -11.932 -1.458) 12.297 9.891 ( -0.180 16.211 2.352) 16.381 9.940 ( -1.750 16.262 -2.727) 16.581 10.141 ( 2.877 10.280 2.414) 10.945 10.198 ( 4.302 8.266 -3.632) 10.001 15.775 ( -1.133 7.087 4.771) 8.618 15.851 ( -2.129 5.134 -2.807) 6.226 16.042 ( -5.152 18.815 4.124) 19.939 16.173 ( -10.229 18.851 -10.219) 23.758 16.832 ( 4.341 7.807 6.373) 10.973 16.970 ( 7.716 5.863 -6.891) 11.891 17.302 ( -2.985 -4.377 4.323) 6.838 17.427 ( -1.584 -8.949 -7.166) 11.574 108.790 ( 0.188 -0.760 0.492) 0.925 108.800 ( 0.053 -1.093 -0.522) 1.212 108.831 ( 0.314 -1.939 0.209) 1.975 108.834 ( 0.366 -2.100 -0.098) 2.134 ======================= Grid point 198 (67/84) ======================= q-point: ( 0.29 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 9.529 7.395 6.465) 13.685 1.068 ( 7.004 5.726 -8.489) 12.406 1.213 ( 10.022 10.812 6.110) 15.959 1.328 ( 6.019 9.209 -5.488) 12.294 1.465 ( -4.692 5.676 4.750) 8.764 1.512 ( -1.844 12.887 -0.417) 13.025 1.549 ( -1.605 8.541 1.078) 8.757 1.630 ( -5.127 0.642 -6.251) 8.110 1.745 ( 7.590 8.567 6.988) 13.410 1.805 ( 1.106 0.840 4.948) 5.139 1.865 ( 2.197 6.267 -1.001) 6.716 1.920 ( -3.984 1.392 -4.435) 6.122 2.096 ( 1.961 11.230 -0.521) 11.412 2.140 ( -0.298 7.831 -3.942) 8.772 2.335 ( -3.323 2.361 2.266) 4.664 2.354 ( -1.294 -3.059 0.405) 3.346 2.419 ( -6.061 -1.421 -0.178) 6.228 2.436 ( -1.891 -3.035 -1.866) 4.034 2.621 ( -1.929 -6.128 0.505) 6.445 2.635 ( -2.890 -5.300 -0.829) 6.094 3.666 ( 0.100 20.890 1.906) 20.977 3.696 ( -0.483 21.241 -1.229) 21.282 4.493 ( 2.214 -4.982 1.028) 5.548 4.511 ( 1.625 -5.172 -0.812) 5.481 7.612 ( 1.414 -1.058 0.506) 1.837 7.619 ( 1.029 -1.022 -0.308) 1.482 8.192 ( -0.827 -5.896 2.413) 6.424 8.239 ( -1.777 -8.189 -2.445) 8.729 8.895 ( 0.426 -11.360 1.128) 11.423 8.914 ( 0.932 -10.686 -0.915) 10.765 9.013 ( -3.575 -11.867 2.848) 12.717 9.057 ( -3.463 -12.197 -1.787) 12.804 9.890 ( 0.091 16.160 1.523) 16.232 9.914 ( -0.981 16.354 -0.944) 16.411 10.206 ( 3.640 9.662 2.306) 10.579 10.267 ( 2.598 7.672 -3.941) 9.008 15.750 ( -1.284 9.660 2.609) 10.088 15.803 ( -2.658 8.458 -2.639) 9.251 15.934 ( -5.553 14.146 2.751) 15.444 16.002 ( -7.010 15.971 -4.662) 18.054 16.931 ( 5.351 4.005 9.029) 11.233 17.088 ( 3.912 -1.292 -1.901) 4.538 17.244 ( -2.193 -0.649 0.309) 2.308 17.385 ( -2.835 -6.593 -9.014) 11.522 108.795 ( 0.323 -1.039 0.374) 1.150 108.802 ( 0.116 -1.197 -0.279) 1.234 108.837 ( 0.249 -2.022 0.111) 2.041 108.840 ( 0.222 -2.188 -0.248) 2.213 ======================= Grid point 199 (68/84) ======================= q-point: ( 0.43 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 10.565 5.795 5.504) 13.247 1.221 ( 7.413 7.760 -4.555) 11.659 1.323 ( -5.285 2.038 4.071) 6.976 1.366 ( 1.118 11.977 4.732) 12.927 1.399 ( 1.039 7.268 -2.262) 7.682 1.478 ( -0.446 14.989 -1.973) 15.125 1.504 ( -6.187 5.424 -4.146) 9.214 1.516 ( -2.009 11.682 -1.956) 12.014 1.802 ( 1.218 -0.577 3.837) 4.067 1.840 ( -2.615 0.053 1.084) 2.831 1.923 ( 6.986 4.168 1.639) 8.298 1.958 ( 3.388 6.997 -0.585) 7.796 2.107 ( -0.862 7.618 -0.433) 7.679 2.135 ( 0.338 1.358 -1.793) 2.275 2.293 ( -1.813 3.962 1.601) 4.642 2.323 ( -2.828 2.527 -0.249) 3.801 2.326 ( -0.158 -3.652 -0.130) 3.658 2.369 ( -4.477 -2.932 -3.944) 6.648 2.603 ( -0.199 -4.802 0.456) 4.828 2.607 ( -0.566 -4.412 -0.043) 4.449 3.671 ( 0.458 21.522 0.748) 21.540 3.683 ( -0.760 21.651 -0.494) 21.670 4.526 ( 1.143 -5.999 0.442) 6.122 4.532 ( 0.495 -6.080 -0.183) 6.103 7.633 ( 0.710 -1.901 0.321) 2.055 7.635 ( 0.492 -1.814 0.114) 1.883 8.186 ( 0.326 -4.929 0.475) 4.962 8.205 ( -1.582 -5.925 -1.473) 6.307 8.910 ( 1.355 -9.588 1.775) 9.844 8.937 ( 0.445 -5.855 -0.542) 5.897 8.957 ( -1.106 -16.399 1.700) 16.524 8.994 ( -3.034 -12.994 -1.690) 13.450 9.894 ( 0.314 16.069 0.855) 16.095 9.901 ( -0.500 16.146 0.119) 16.154 10.265 ( 2.397 9.256 0.467) 9.573 10.290 ( -0.138 8.494 -2.087) 8.748 15.737 ( 0.102 12.112 1.288) 12.180 15.758 ( -2.015 13.556 -0.755) 13.726 15.871 ( -0.555 8.377 0.821) 8.436 15.905 ( -3.637 10.779 -2.511) 11.650 17.021 ( 4.277 -0.089 10.305) 11.157 17.090 ( -2.803 -3.898 9.613) 10.746 17.258 ( 3.126 0.536 -9.907) 10.402 17.324 ( -3.522 -3.292 -10.328) 11.398 108.801 ( 0.240 -1.283 0.206) 1.321 108.803 ( 0.001 -1.323 -0.018) 1.323 108.840 ( 0.133 -2.045 -0.046) 2.050 108.842 ( -0.033 -2.107 -0.214) 2.118 ======================= Grid point 203 (69/84) ======================= q-point: ( 0.00 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 0.000 7.701 3.842) 8.606 0.971 ( 0.000 5.423 2.526) 5.982 1.214 ( 0.000 10.678 -4.208) 11.477 1.263 ( 0.000 10.098 -7.556) 12.612 1.554 ( 0.000 -0.410 5.978) 5.992 1.668 ( 0.000 -0.517 -5.796) 5.819 1.766 ( 0.000 9.702 0.581) 9.720 1.771 ( 0.000 9.292 0.063) 9.292 1.912 ( 0.000 8.311 2.800) 8.769 1.937 ( 0.000 6.086 0.652) 6.121 2.019 ( 0.000 10.292 6.583) 12.217 2.083 ( 0.000 -1.091 0.215) 1.112 2.146 ( 0.000 -1.593 -2.571) 3.024 2.165 ( 0.000 8.454 -5.050) 9.847 2.351 ( 0.000 -4.227 0.832) 4.308 2.354 ( 0.000 -4.033 0.513) 4.066 2.495 ( 0.000 0.533 1.245) 1.354 2.499 ( 0.000 -1.916 0.164) 1.923 2.616 ( 0.000 2.869 5.328) 6.051 2.753 ( 0.000 5.635 -8.320) 10.049 4.043 ( 0.000 16.617 3.211) 16.924 4.094 ( 0.000 17.742 -2.167) 17.874 4.389 ( 0.000 -0.204 1.559) 1.572 4.417 ( 0.000 -0.483 -1.303) 1.389 7.592 ( 0.000 1.347 0.529) 1.447 7.602 ( 0.000 0.946 -0.544) 1.091 8.084 ( 0.000 -5.371 0.945) 5.453 8.097 ( 0.000 -7.255 -0.388) 7.266 8.624 ( 0.000 -12.399 0.585) 12.413 8.637 ( 0.000 -13.641 -0.768) 13.663 8.888 ( 0.000 -9.245 2.614) 9.607 8.930 ( 0.000 -9.903 -1.815) 10.068 10.185 ( 0.000 12.805 2.565) 13.060 10.238 ( 0.000 11.687 -2.928) 12.048 10.312 ( 0.000 8.797 0.532) 8.813 10.324 ( 0.000 8.201 -0.721) 8.232 15.883 ( 0.000 3.782 4.589) 5.947 15.952 ( 0.000 3.355 -2.562) 4.221 16.412 ( 0.000 11.314 3.993) 11.998 16.513 ( 0.000 6.873 -6.569) 9.507 16.970 ( 0.000 -1.924 4.214) 4.633 17.017 ( 0.000 7.939 -1.001) 8.002 17.253 ( 0.000 -5.775 -0.312) 5.784 17.306 ( 0.000 4.873 -6.375) 8.024 108.774 ( 0.000 -0.836 0.114) 0.844 108.776 ( 0.000 -1.218 -0.163) 1.229 108.790 ( 0.000 -1.987 0.076) 1.988 108.790 ( 0.000 -1.847 0.053) 1.848 ======================= Grid point 204 (70/84) ======================= q-point: ( 0.14 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 3.670 8.508 3.969) 10.080 1.038 ( 5.730 3.938 -1.898) 7.207 1.259 ( 5.960 11.536 0.809) 13.010 1.355 ( 7.584 8.274 -7.675) 13.597 1.540 ( -1.239 -0.405 6.124) 6.261 1.659 ( -0.931 -0.543 -6.072) 6.167 1.764 ( -0.226 9.490 0.471) 9.504 1.768 ( -0.362 8.977 0.198) 8.987 1.865 ( -4.021 4.845 4.082) 7.504 1.918 ( -2.061 6.427 -0.950) 6.816 2.023 ( -0.608 9.544 3.264) 10.105 2.053 ( -2.535 0.994 0.303) 2.740 2.143 ( 0.369 0.748 -0.276) 0.879 2.182 ( 1.363 4.855 -3.585) 6.188 2.357 ( 0.496 -3.325 1.058) 3.525 2.368 ( 1.165 -2.611 -0.208) 2.867 2.472 ( -2.674 -2.117 2.468) 4.210 2.489 ( -0.913 -1.027 0.149) 1.382 2.607 ( -0.732 4.585 2.923) 5.487 2.708 ( -4.193 7.500 -6.980) 11.071 4.049 ( 0.564 17.071 3.033) 17.348 4.097 ( 0.246 17.800 -2.050) 17.919 4.396 ( 0.701 -0.922 1.280) 1.726 4.420 ( 0.291 -1.188 -1.137) 1.670 7.595 ( 0.322 1.031 0.478) 1.181 7.604 ( 0.202 0.705 -0.476) 0.875 8.085 ( 0.068 -5.118 0.849) 5.188 8.097 ( 0.009 -6.922 -0.435) 6.936 8.626 ( 0.264 -12.463 0.647) 12.483 8.639 ( 0.260 -13.560 -0.689) 13.580 8.874 ( -1.393 -8.676 2.392) 9.107 8.913 ( -1.690 -9.322 -1.735) 9.632 10.183 ( -0.103 12.838 2.250) 13.034 10.223 ( -1.146 12.045 -1.770) 12.229 10.329 ( 1.956 8.388 0.906) 8.661 10.356 ( 2.657 7.219 -1.923) 7.929 15.889 ( 0.780 4.644 3.441) 5.832 15.940 ( -1.124 3.922 -1.740) 4.435 16.357 ( -5.500 12.388 3.392) 13.972 16.449 ( -6.601 9.587 -6.465) 13.315 16.976 ( 0.690 -1.283 5.079) 5.284 17.020 ( 0.097 3.772 1.757) 4.162 17.244 ( -0.682 -5.794 -1.612) 6.052 17.300 ( -0.718 3.471 -7.119) 7.952 108.773 ( -0.059 -0.992 0.170) 1.008 108.776 ( -0.012 -1.232 -0.218) 1.251 108.792 ( 0.162 -1.942 0.080) 1.950 108.793 ( 0.242 -2.009 0.020) 2.024 ======================= Grid point 205 (71/84) ======================= q-point: ( 0.29 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 7.341 7.045 4.445) 11.103 1.172 ( 8.427 4.517 -5.576) 11.068 1.410 ( 8.023 8.760 3.472) 12.375 1.456 ( 0.017 3.618 1.903) 4.088 1.548 ( 4.086 5.538 -0.681) 6.916 1.632 ( -1.935 0.663 -6.296) 6.620 1.750 ( -1.366 6.435 1.442) 6.734 1.759 ( -0.697 9.653 -0.360) 9.685 1.796 ( -2.510 3.642 3.265) 5.498 1.863 ( -3.184 0.537 -2.821) 4.288 1.989 ( -1.903 6.574 2.519) 7.293 2.022 ( -0.701 3.801 -0.709) 3.929 2.156 ( 0.714 2.018 2.053) 2.966 2.207 ( 1.017 2.897 -2.981) 4.279 2.336 ( -3.971 -0.374 2.516) 4.716 2.378 ( -1.400 -1.345 -1.751) 2.615 2.433 ( 0.204 -1.941 2.437) 3.122 2.470 ( 0.056 -0.614 -1.232) 1.377 2.587 ( -1.570 6.368 0.892) 6.619 2.626 ( -3.915 9.650 -3.157) 10.882 4.063 ( 0.875 17.989 2.294) 18.155 4.099 ( -0.059 18.227 -1.528) 18.291 4.412 ( 0.846 -2.456 0.711) 2.693 4.426 ( 0.323 -2.667 -0.750) 2.789 7.603 ( 0.433 0.310 0.338) 0.631 7.609 ( 0.237 0.141 -0.303) 0.410 8.087 ( 0.194 -4.636 0.550) 4.673 8.097 ( -0.045 -6.032 -0.432) 6.047 8.634 ( 0.503 -12.670 0.767) 12.703 8.645 ( 0.352 -13.508 -0.397) 13.519 8.843 ( -1.658 -7.367 1.694) 7.739 8.873 ( -2.346 -8.013 -1.455) 8.475 10.182 ( -0.001 12.794 1.687) 12.905 10.204 ( -0.868 12.415 -0.458) 12.454 10.376 ( 2.703 7.285 0.619) 7.795 10.405 ( 2.237 6.051 -2.351) 6.866 15.916 ( 1.528 7.396 0.968) 7.614 15.928 ( 1.140 5.374 -0.210) 5.497 16.221 ( -8.547 13.131 2.643) 15.888 16.294 ( -8.953 12.621 -5.197) 16.324 16.990 ( 0.667 -3.190 6.658) 7.413 17.018 ( -0.289 -0.183 5.998) 6.008 17.236 ( -0.019 -4.692 -4.941) 6.814 17.280 ( -1.274 0.228 -7.781) 7.888 108.772 ( 0.032 -1.223 0.184) 1.237 108.776 ( -0.030 -1.348 -0.178) 1.360 108.795 ( 0.161 -2.077 0.089) 2.085 108.797 ( 0.181 -2.104 -0.089) 2.114 ======================= Grid point 206 (72/84) ======================= q-point: ( 0.43 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( 8.358 4.608 5.648) 11.090 1.338 ( 6.783 3.005 -5.094) 8.999 1.378 ( -3.931 3.252 5.177) 7.268 1.490 ( -4.195 1.962 -5.350) 7.076 1.590 ( 2.506 11.428 1.809) 11.838 1.623 ( -0.038 7.707 -0.974) 7.769 1.730 ( -0.576 7.032 0.806) 7.101 1.736 ( -1.332 9.457 -0.390) 9.558 1.793 ( 1.736 0.615 0.817) 2.015 1.821 ( -1.318 -0.848 -1.377) 2.086 1.986 ( 1.739 1.493 1.291) 2.631 2.017 ( -0.524 -0.356 -1.753) 1.864 2.169 ( 0.924 4.499 2.127) 5.062 2.204 ( -2.176 5.860 -0.209) 6.255 2.263 ( -0.901 -1.621 0.034) 1.855 2.308 ( -4.316 -0.963 -3.420) 5.590 2.476 ( 3.195 0.198 1.980) 3.764 2.502 ( 2.195 -1.576 -0.652) 2.779 2.545 ( -2.435 10.395 0.921) 10.717 2.565 ( -2.849 8.846 -0.876) 9.335 4.079 ( 0.866 18.681 0.981) 18.727 4.093 ( -0.557 18.727 -0.454) 18.741 4.425 ( 0.500 -3.645 0.171) 3.683 4.429 ( 0.005 -3.727 -0.302) 3.740 7.610 ( 0.265 -0.288 0.141) 0.415 7.612 ( 0.041 -0.331 -0.083) 0.344 8.091 ( 0.230 -4.488 0.136) 4.496 8.095 ( -0.142 -5.023 -0.233) 5.031 8.644 ( 0.511 -13.120 0.719) 13.150 8.649 ( -0.011 -13.533 0.199) 13.534 8.822 ( -0.327 -6.341 0.467) 6.366 8.834 ( -1.569 -6.716 -0.783) 6.942 10.184 ( 0.224 12.661 1.102) 12.711 10.191 ( -0.514 12.551 0.431) 12.569 10.419 ( 1.659 6.272 -0.384) 6.499 10.431 ( 0.410 5.757 -1.626) 5.996 15.951 ( 3.432 9.454 2.118) 10.278 15.996 ( 4.397 10.217 -2.585) 11.420 16.066 ( -6.395 10.919 2.825) 12.965 16.134 ( -7.822 11.678 -4.279) 14.693 17.000 ( 0.468 -3.971 8.258) 9.175 17.010 ( -0.539 -2.369 8.218) 8.570 17.242 ( 0.632 -3.500 -7.430) 8.238 17.258 ( -1.021 -2.294 -8.098) 8.478 108.773 ( 0.084 -1.410 0.115) 1.417 108.775 ( -0.064 -1.449 -0.031) 1.451 108.798 ( 0.104 -2.144 -0.000) 2.146 108.799 ( 0.007 -2.155 -0.100) 2.158 ======================= Grid point 210 (73/84) ======================= q-point: ( 0.00 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 0.000 3.757 -0.065) 3.758 1.080 ( 0.000 5.738 -2.298) 6.181 1.420 ( 0.000 9.154 -0.349) 9.161 1.436 ( 0.000 6.628 -1.101) 6.719 1.561 ( 0.000 1.521 3.938) 4.221 1.654 ( 0.000 -0.636 -4.978) 5.018 1.872 ( 0.000 1.272 0.661) 1.433 1.874 ( 0.000 1.294 0.475) 1.379 2.044 ( 0.000 -0.547 1.647) 1.736 2.046 ( 0.000 5.346 0.969) 5.433 2.074 ( 0.000 5.363 1.924) 5.697 2.110 ( 0.000 3.119 -1.540) 3.478 2.194 ( 0.000 -4.260 0.524) 4.292 2.222 ( 0.000 -3.586 -2.601) 4.430 2.315 ( 0.000 8.237 3.564) 8.975 2.377 ( 0.000 9.430 -2.988) 9.892 2.469 ( 0.000 -0.907 0.535) 1.053 2.475 ( 0.000 -0.972 0.007) 0.972 2.742 ( 0.000 5.431 6.223) 8.260 2.872 ( 0.000 4.108 -7.260) 8.342 4.250 ( 0.000 4.401 1.415) 4.623 4.296 ( 0.000 2.997 -3.317) 4.471 4.496 ( 0.000 10.533 2.934) 10.934 4.529 ( 0.000 11.073 -0.507) 11.085 7.633 ( 0.000 2.785 0.110) 2.787 7.635 ( 0.000 2.382 -0.134) 2.386 7.979 ( 0.000 -4.931 0.911) 5.015 7.995 ( 0.000 -4.057 -0.703) 4.118 8.415 ( 0.000 -7.951 0.320) 7.958 8.422 ( 0.000 -7.386 -0.362) 7.395 8.713 ( 0.000 -8.534 1.568) 8.677 8.740 ( 0.000 -9.327 -1.222) 9.407 10.394 ( 0.000 8.192 1.675) 8.362 10.427 ( 0.000 7.259 -1.702) 7.456 10.457 ( 0.000 5.850 0.095) 5.850 10.459 ( 0.000 5.494 -0.115) 5.495 15.946 ( 0.000 2.937 3.845) 4.839 16.009 ( 0.000 2.493 -2.570) 3.581 16.572 ( 0.000 5.115 0.973) 5.207 16.595 ( 0.000 1.074 -1.457) 1.810 16.863 ( 0.000 -5.674 3.504) 6.669 16.929 ( 0.000 -9.800 -3.357) 10.360 17.376 ( 0.000 10.994 3.036) 11.406 17.456 ( 0.000 7.925 -5.301) 9.535 108.753 ( 0.000 -1.068 0.139) 1.077 108.755 ( 0.000 -1.470 0.131) 1.476 108.756 ( 0.000 -1.165 -0.119) 1.171 108.757 ( 0.000 -1.182 -0.123) 1.189 ======================= Grid point 211 (74/84) ======================= q-point: ( 0.14 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 3.783 4.530 -0.603) 5.933 1.120 ( 5.079 4.949 -1.689) 7.290 1.457 ( 3.925 7.500 1.987) 8.695 1.498 ( 5.776 5.277 -2.069) 8.092 1.548 ( -1.238 1.924 3.611) 4.274 1.646 ( -0.759 -0.738 -5.545) 5.645 1.848 ( -2.409 0.814 1.885) 3.165 1.867 ( -0.935 0.726 -0.261) 1.213 1.969 ( -4.405 2.343 1.399) 5.182 2.001 ( -5.012 2.085 -1.567) 5.650 2.074 ( -0.226 4.435 1.931) 4.842 2.109 ( -0.186 3.641 -1.388) 3.901 2.235 ( 3.537 -3.341 2.148) 5.318 2.266 ( 1.553 3.585 -0.163) 3.910 2.318 ( 1.238 2.744 1.495) 3.361 2.366 ( -0.954 6.874 -2.761) 7.469 2.446 ( -1.900 1.244 1.143) 2.542 2.463 ( -1.432 -0.306 -0.522) 1.555 2.745 ( 0.233 5.530 5.045) 7.489 2.854 ( -1.760 4.863 -6.255) 8.117 4.265 ( 1.549 4.505 1.316) 4.943 4.306 ( 1.096 3.141 -2.949) 4.446 4.485 ( -1.173 10.009 2.786) 10.456 4.518 ( -1.211 10.650 -0.641) 10.738 7.631 ( -0.144 2.635 0.103) 2.641 7.634 ( -0.158 2.276 -0.128) 2.285 7.983 ( 0.393 -4.880 0.832) 4.966 7.997 ( 0.250 -4.097 -0.644) 4.155 8.419 ( 0.414 -7.812 0.286) 7.828 8.425 ( 0.321 -7.337 -0.291) 7.349 8.708 ( -0.565 -8.224 1.456) 8.371 8.733 ( -0.748 -8.948 -1.163) 9.054 10.392 ( -0.161 8.154 1.554) 8.302 10.416 ( -0.789 7.421 -0.811) 7.506 10.468 ( 1.084 5.564 0.040) 5.669 10.476 ( 1.402 4.798 -0.873) 5.075 15.968 ( 2.384 3.617 2.900) 5.214 16.012 ( 0.587 3.504 -1.579) 3.888 16.541 ( -3.339 6.368 1.101) 7.274 16.570 ( -2.819 2.510 -1.944) 4.245 16.863 ( 0.125 -5.741 4.268) 7.155 16.948 ( 1.795 -8.964 -4.572) 10.221 17.314 ( -5.967 8.833 4.375) 11.523 17.410 ( -4.714 5.695 -5.695) 9.332 108.751 ( -0.167 -1.111 0.090) 1.127 108.753 ( -0.131 -1.178 -0.049) 1.187 108.757 ( 0.052 -1.482 0.083) 1.485 108.759 ( 0.111 -1.310 -0.103) 1.319 ======================= Grid point 212 (75/84) ======================= q-point: ( 0.29 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 5.492 4.964 1.705) 7.597 1.246 ( 7.439 3.014 -3.548) 8.776 1.485 ( -2.747 1.322 5.286) 6.102 1.551 ( 0.290 3.403 -1.419) 3.699 1.621 ( 6.465 1.018 0.195) 6.547 1.664 ( 5.040 1.670 -4.417) 6.907 1.796 ( -2.308 0.424 2.425) 3.374 1.837 ( -2.271 -0.080 -1.715) 2.847 1.896 ( -3.515 3.908 0.816) 5.320 1.918 ( -2.980 4.071 -1.493) 5.262 2.063 ( -1.140 4.778 1.744) 5.213 2.094 ( -1.843 4.843 -1.337) 5.351 2.254 ( -0.470 3.506 2.457) 4.307 2.288 ( 0.011 2.318 -0.679) 2.415 2.339 ( -0.101 0.658 1.350) 1.505 2.358 ( -0.062 -2.293 -0.303) 2.313 2.425 ( -0.025 5.786 -0.404) 5.800 2.431 ( -0.694 1.247 -0.783) 1.628 2.747 ( -0.034 6.028 2.998) 6.732 2.813 ( -2.457 6.224 -3.812) 7.701 4.306 ( 2.709 5.006 1.010) 5.781 4.335 ( 1.973 3.795 -2.009) 4.726 4.454 ( -2.001 8.611 2.278) 9.130 4.485 ( -2.297 9.439 -0.846) 9.752 7.629 ( -0.137 2.317 0.070) 2.322 7.630 ( -0.179 2.075 -0.107) 2.086 7.992 ( 0.550 -4.773 0.605) 4.843 8.003 ( 0.265 -4.240 -0.455) 4.273 8.429 ( 0.542 -7.482 0.240) 7.505 8.433 ( 0.436 -7.263 -0.127) 7.277 8.695 ( -0.617 -7.526 1.063) 7.625 8.715 ( -1.088 -8.052 -0.927) 8.178 10.389 ( -0.150 8.049 1.277) 8.151 10.402 ( -0.661 7.655 -0.046) 7.684 10.493 ( 1.446 4.525 -0.197) 4.755 10.503 ( 1.310 3.778 -1.225) 4.183 16.030 ( 3.611 5.051 1.716) 6.442 16.054 ( 4.857 6.587 -0.774) 8.220 16.440 ( -7.438 8.879 1.590) 11.691 16.488 ( -5.918 6.655 -3.504) 9.570 16.871 ( 0.893 -5.800 6.213) 8.546 16.980 ( 0.985 -6.126 -4.757) 7.818 17.192 ( -5.701 1.561 4.829) 7.633 17.300 ( -6.174 0.556 -6.080) 8.683 108.748 ( -0.121 -1.131 0.082) 1.141 108.750 ( -0.139 -1.203 -0.092) 1.215 108.758 ( 0.048 -1.614 0.129) 1.619 108.760 ( 0.027 -1.556 -0.111) 1.560 ======================= Grid point 213 (76/84) ======================= q-point: ( 0.43 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( 5.914 3.297 3.614) 7.675 1.380 ( 5.726 1.371 -3.809) 7.012 1.412 ( -3.862 0.994 3.927) 5.597 1.496 ( -4.923 -0.432 -4.445) 6.647 1.729 ( 3.256 -1.520 2.883) 4.607 1.743 ( 0.700 -0.052 2.043) 2.160 1.799 ( -0.408 1.611 -0.905) 1.893 1.814 ( 2.549 -1.669 -2.833) 4.161 1.846 ( 0.532 10.569 1.705) 10.719 1.895 ( -0.344 7.980 -3.038) 8.546 2.029 ( -2.088 3.825 0.293) 4.368 2.037 ( -3.390 3.338 -0.540) 4.788 2.254 ( 0.534 2.636 1.837) 3.257 2.270 ( -1.050 1.886 0.457) 2.206 2.326 ( -0.454 2.715 -0.209) 2.761 2.337 ( -1.583 1.220 -1.219) 2.341 2.438 ( 1.386 2.060 0.702) 2.580 2.447 ( 0.557 1.503 -0.241) 1.621 2.749 ( 0.421 6.861 1.039) 6.952 2.770 ( -1.873 7.055 -1.185) 7.395 4.361 ( 2.946 5.930 0.802) 6.670 4.379 ( 2.696 5.602 -1.036) 6.302 4.412 ( -2.475 6.707 1.420) 7.289 4.434 ( -2.974 7.553 -0.860) 8.163 7.627 ( -0.026 2.055 0.006) 2.055 7.628 ( -0.094 1.971 -0.062) 1.974 8.002 ( 0.380 -4.647 0.260) 4.669 8.005 ( -0.011 -4.459 -0.131) 4.461 8.437 ( 0.304 -7.238 0.198) 7.247 8.439 ( 0.161 -7.213 0.061) 7.215 8.689 ( -0.015 -7.019 0.363) 7.029 8.696 ( -0.777 -7.220 -0.404) 7.273 10.388 ( 0.071 7.921 0.914) 7.974 10.392 ( -0.388 7.799 0.484) 7.824 10.516 ( 0.811 3.522 -0.623) 3.668 10.520 ( 0.386 3.214 -1.055) 3.404 16.123 ( 6.725 8.155 2.973) 10.980 16.183 ( 8.390 8.914 -3.423) 12.711 16.277 ( -9.185 9.979 2.801) 13.849 16.349 ( -8.621 9.662 -4.806) 13.812 16.902 ( 2.449 -5.056 7.286) 9.200 16.959 ( -3.044 -3.344 3.587) 5.772 17.146 ( 0.950 -5.685 -2.760) 6.390 17.199 ( -4.289 -4.179 -6.143) 8.578 108.747 ( -0.014 -1.194 0.050) 1.195 108.748 ( -0.089 -1.227 -0.025) 1.230 108.759 ( 0.060 -1.708 0.040) 1.709 108.760 ( -0.045 -1.699 -0.067) 1.701 ======================= Grid point 217 (77/84) ======================= q-point: ( 0.00 0.42 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 0.000 2.563 -0.609) 2.635 1.155 ( 0.000 1.800 -4.074) 4.454 1.530 ( 0.000 3.659 2.866) 4.648 1.560 ( 0.000 4.881 -0.374) 4.895 1.607 ( 0.000 2.254 0.557) 2.322 1.639 ( 0.000 -1.107 -2.708) 2.926 1.863 ( 0.000 -1.013 0.929) 1.375 1.879 ( 0.000 0.536 -0.758) 0.929 1.960 ( 0.000 -4.975 4.886) 6.973 2.038 ( 0.000 -5.724 -2.974) 6.450 2.163 ( 0.000 3.724 1.757) 4.118 2.195 ( 0.000 4.537 0.543) 4.570 2.212 ( 0.000 4.032 -1.108) 4.181 2.215 ( 0.000 1.407 -3.445) 3.721 2.461 ( 0.000 1.285 1.267) 1.805 2.467 ( 0.000 0.426 0.396) 0.582 2.497 ( 0.000 7.475 3.144) 8.109 2.557 ( 0.000 7.916 -2.950) 8.448 2.783 ( 0.000 -0.924 5.210) 5.291 2.882 ( 0.000 -2.945 -5.054) 5.850 4.312 ( 0.000 2.569 -0.825) 2.698 4.332 ( 0.000 1.434 -2.810) 3.155 4.690 ( 0.000 7.510 3.193) 8.161 4.717 ( 0.000 6.499 0.344) 6.508 7.696 ( 0.000 3.680 0.242) 3.687 7.702 ( 0.000 4.083 -0.360) 4.099 7.886 ( 0.000 -4.701 1.217) 4.856 7.907 ( 0.000 -4.871 -1.063) 4.986 8.336 ( 0.000 -0.074 0.445) 0.451 8.346 ( 0.000 -0.238 -0.610) 0.655 8.551 ( 0.000 -7.583 0.748) 7.619 8.563 ( 0.000 -8.318 -0.459) 8.331 10.508 ( 0.000 3.444 0.601) 3.496 10.521 ( 0.000 2.537 -0.710) 2.634 10.548 ( 0.000 3.296 0.151) 3.299 10.549 ( 0.000 3.382 0.013) 3.382 16.007 ( 0.000 3.191 2.825) 4.262 16.053 ( 0.000 1.737 -1.849) 2.536 16.553 ( 0.000 -3.857 1.598) 4.175 16.593 ( 0.000 -3.463 -2.677) 4.377 16.796 ( 0.000 -1.962 1.102) 2.250 16.806 ( 0.000 -0.594 0.053) 0.596 17.554 ( 0.000 6.359 0.733) 6.401 17.582 ( 0.000 4.454 -2.190) 4.964 108.731 ( 0.000 -0.787 0.087) 0.792 108.733 ( 0.000 -0.847 -0.077) 0.851 108.738 ( 0.000 -0.515 0.181) 0.545 108.741 ( 0.000 -0.613 -0.182) 0.640 ======================= Grid point 218 (78/84) ======================= q-point: ( 0.14 0.42 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( 4.718 2.537 -0.639) 5.395 1.199 ( 4.286 2.190 -3.333) 5.855 1.533 ( -0.094 2.082 4.201) 4.690 1.586 ( 2.114 3.468 0.207) 4.067 1.606 ( 0.450 1.823 -0.643) 1.985 1.626 ( -1.222 -0.950 -3.668) 3.981 1.833 ( -2.977 -0.905 2.124) 3.767 1.862 ( -1.971 -0.564 -1.082) 2.318 1.953 ( -0.105 -1.942 2.403) 3.091 1.999 ( -2.487 -2.600 -2.250) 4.243 2.170 ( 0.526 4.306 2.372) 4.944 2.202 ( 0.364 4.112 -0.195) 4.133 2.228 ( 1.910 2.027 -0.492) 2.828 2.254 ( 2.500 -0.605 -2.698) 3.727 2.423 ( -3.314 2.916 1.580) 4.689 2.433 ( -2.900 1.793 0.239) 3.418 2.517 ( 1.099 6.022 2.319) 6.546 2.563 ( 0.476 7.455 -2.497) 7.877 2.786 ( 0.220 -1.083 4.572) 4.704 2.873 ( -0.930 -2.715 -4.505) 5.341 4.328 ( 1.690 2.634 -0.768) 3.222 4.345 ( 1.396 1.613 -2.468) 3.262 4.672 ( -1.927 7.208 3.046) 8.059 4.698 ( -1.937 6.198 0.183) 6.496 7.694 ( -0.180 3.765 0.223) 3.776 7.700 ( -0.230 4.137 -0.329) 4.156 7.888 ( 0.238 -4.879 1.096) 5.006 7.908 ( 0.019 -5.029 -0.966) 5.121 8.342 ( 0.593 -0.049 0.387) 0.709 8.351 ( 0.459 -0.191 -0.527) 0.724 8.550 ( -0.090 -7.404 0.715) 7.439 8.561 ( -0.139 -8.081 -0.455) 8.095 10.507 ( -0.093 3.563 0.657) 3.624 10.520 ( -0.180 3.026 -0.575) 3.086 10.547 ( 0.155 2.753 0.241) 2.767 10.553 ( 0.286 2.829 -0.317) 2.861 16.040 ( 3.422 3.566 2.632) 5.599 16.077 ( 2.801 2.696 -1.114) 4.044 16.551 ( -0.113 -2.943 1.394) 3.258 16.594 ( -0.258 -1.747 -2.911) 3.405 16.801 ( -0.123 -1.156 0.809) 1.416 16.812 ( 1.306 -2.668 -0.297) 2.986 17.463 ( -9.278 5.495 1.498) 10.887 17.500 ( -8.418 3.121 -2.373) 9.287 108.731 ( -0.065 -0.787 0.067) 0.793 108.732 ( -0.098 -0.828 -0.062) 0.836 108.737 ( -0.116 -0.576 0.168) 0.611 108.740 ( -0.144 -0.669 -0.166) 0.704 ======================= Grid point 219 (79/84) ======================= q-point: ( 0.29 0.42 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 5.228 2.789 -0.012) 5.925 1.297 ( 5.606 1.995 -2.427) 6.427 1.506 ( -2.905 0.910 4.189) 5.179 1.567 ( -3.483 -1.119 -1.590) 3.989 1.634 ( 2.630 0.613 0.216) 2.709 1.664 ( 4.120 -1.017 -2.842) 5.108 1.776 ( -2.475 -0.908 1.849) 3.220 1.811 ( -2.861 -1.863 -1.720) 3.823 1.965 ( 1.523 2.429 1.396) 3.189 1.988 ( 1.500 1.799 -0.956) 2.530 2.175 ( -0.442 5.528 2.000) 5.895 2.199 ( -1.269 4.719 -0.486) 4.911 2.255 ( 0.534 -0.412 0.699) 0.971 2.284 ( 0.807 -2.393 -1.969) 3.202 2.354 ( -3.606 2.336 1.555) 4.569 2.376 ( -2.549 2.076 -0.848) 3.395 2.536 ( 1.115 6.986 1.902) 7.326 2.572 ( 0.372 7.534 -1.884) 7.775 2.790 ( 0.238 -1.399 3.064) 3.377 2.849 ( -1.575 -2.221 -3.047) 4.086 4.375 ( 3.244 3.032 -0.599) 4.481 4.385 ( 2.798 2.315 -1.527) 3.939 4.621 ( -3.318 6.213 2.489) 7.470 4.646 ( -3.545 5.311 -0.181) 6.388 7.691 ( -0.162 3.957 0.155) 3.963 7.695 ( -0.268 4.225 -0.240) 4.240 7.894 ( 0.347 -5.274 0.760) 5.340 7.908 ( -0.060 -5.376 -0.681) 5.419 8.356 ( 0.796 0.046 0.266) 0.840 8.362 ( 0.605 -0.044 -0.315) 0.684 8.548 ( -0.062 -7.048 0.554) 7.070 8.558 ( -0.260 -7.539 -0.387) 7.553 10.505 ( -0.099 3.834 0.656) 3.891 10.514 ( -0.376 3.743 -0.142) 3.764 10.553 ( 0.410 1.629 -0.089) 1.682 10.559 ( 0.265 1.839 -0.536) 1.933 16.131 ( 6.276 5.018 2.994) 8.575 16.172 ( 7.521 4.847 -1.084) 9.013 16.542 ( -1.552 0.335 0.191) 1.599 16.568 ( -2.705 2.278 -2.213) 4.172 16.798 ( 0.126 -1.237 2.505) 2.797 16.850 ( 2.592 -5.149 -2.980) 6.489 17.237 ( -13.603 2.181 3.282) 14.163 17.297 ( -12.049 -0.809 -2.967) 12.435 108.729 ( -0.079 -0.755 0.026) 0.760 108.730 ( -0.106 -0.783 -0.034) 0.791 108.734 ( -0.148 -0.732 0.137) 0.759 108.737 ( -0.198 -0.807 -0.125) 0.841 ======================= Grid point 220 (80/84) ======================= q-point: ( 0.43 0.42 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( 4.267 2.281 1.270) 5.002 1.396 ( 4.840 0.561 -2.421) 5.441 1.437 ( -3.934 1.346 2.768) 4.995 1.487 ( -4.723 -0.645 -2.366) 5.322 1.692 ( 2.914 -1.419 1.880) 3.747 1.722 ( 0.813 -1.396 -0.027) 1.616 1.748 ( -0.078 -2.969 -0.317) 2.987 1.770 ( -1.612 -2.477 -1.530) 3.328 2.023 ( 4.795 5.125 1.143) 7.111 2.046 ( 4.286 4.284 -1.025) 6.146 2.126 ( -4.918 5.234 0.454) 7.196 2.136 ( -4.838 6.354 -0.616) 8.010 2.265 ( 1.192 -0.982 2.039) 2.557 2.292 ( -0.943 -1.470 0.702) 1.882 2.315 ( 0.434 1.186 -0.454) 1.342 2.341 ( -1.616 0.724 -1.746) 2.487 2.558 ( 1.146 7.591 0.829) 7.722 2.573 ( -0.325 7.723 -0.688) 7.761 2.798 ( 0.679 -1.637 1.072) 2.071 2.818 ( -1.501 -1.827 -1.096) 2.607 4.440 ( 3.097 4.103 0.040) 5.141 4.445 ( 2.978 3.945 -0.513) 4.969 4.558 ( -2.677 4.313 1.200) 5.216 4.573 ( -3.709 3.913 -0.407) 5.407 7.689 ( -0.010 4.139 0.035) 4.139 7.690 ( -0.155 4.237 -0.109) 4.241 7.900 ( 0.321 -5.600 0.281) 5.617 7.905 ( -0.203 -5.637 -0.238) 5.646 8.368 ( 0.435 0.160 0.132) 0.482 8.370 ( 0.231 0.131 -0.063) 0.273 8.549 ( 0.103 -6.867 0.213) 6.871 8.552 ( -0.268 -7.048 -0.163) 7.055 10.505 ( 0.045 4.033 0.498) 4.064 10.508 ( -0.270 4.030 0.230) 4.045 10.560 ( 0.252 0.979 -0.394) 1.085 10.562 ( 0.060 1.067 -0.545) 1.200 16.277 ( 9.044 7.240 3.514) 12.106 16.343 ( 9.652 6.563 -3.338) 12.140 16.450 ( -7.737 6.838 1.779) 10.478 16.500 ( -5.480 4.930 -3.673) 8.235 16.821 ( 2.778 -2.266 4.780) 5.975 16.888 ( -0.909 -3.250 -1.093) 3.548 17.027 ( -4.821 -5.652 1.944) 7.679 17.094 ( -8.526 -6.078 -4.113) 11.249 108.728 ( -0.026 -0.691 0.014) 0.691 108.728 ( -0.049 -0.696 -0.014) 0.698 108.732 ( -0.028 -0.924 0.057) 0.926 108.733 ( -0.134 -0.938 -0.056) 0.949 ======================= Grid point 224 (81/84) ======================= q-point: ( 0.00 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 0.000 -1.056 -2.312) 2.541 1.159 ( 0.000 1.056 -2.312) 2.541 1.593 ( 0.000 -2.316 -0.365) 2.345 1.593 ( 0.000 2.316 -0.365) 2.345 1.625 ( 0.000 -0.492 0.271) 0.562 1.625 ( 0.000 0.492 0.271) 0.562 1.870 ( 0.000 -1.868 2.993) 3.528 1.870 ( 0.000 1.868 2.993) 3.528 1.937 ( 0.000 -3.576 -1.633) 3.931 1.937 ( 0.000 3.576 -1.633) 3.931 2.219 ( 0.000 -1.282 -0.506) 1.378 2.219 ( 0.000 1.282 -0.506) 1.378 2.247 ( 0.000 -0.449 -0.954) 1.054 2.247 ( 0.000 0.449 -0.954) 1.054 2.474 ( 0.000 -0.120 0.571) 0.584 2.474 ( 0.000 0.120 0.571) 0.584 2.626 ( 0.000 -3.533 2.017) 4.068 2.626 ( 0.000 3.533 2.017) 4.068 2.789 ( 0.000 -4.425 -1.275) 4.605 2.789 ( 0.000 4.425 -1.275) 4.605 4.345 ( 0.000 -0.464 -2.159) 2.208 4.345 ( 0.000 0.464 -2.159) 2.208 4.774 ( 0.000 -0.758 2.005) 2.144 4.774 ( 0.000 0.758 2.005) 2.144 7.767 ( 0.000 -1.259 -0.027) 1.259 7.767 ( 0.000 1.259 -0.027) 1.259 7.819 ( 0.000 -1.724 0.013) 1.725 7.819 ( 0.000 1.724 0.013) 1.725 8.375 ( 0.000 -0.472 -0.366) 0.597 8.375 ( 0.000 0.472 -0.366) 0.597 8.445 ( 0.000 -0.130 0.391) 0.413 8.445 ( 0.000 0.130 0.391) 0.413 10.543 ( 0.000 -0.250 -0.177) 0.306 10.543 ( 0.000 0.250 -0.177) 0.306 10.582 ( 0.000 -0.073 0.203) 0.215 10.582 ( 0.000 0.073 0.203) 0.215 16.059 ( 0.000 -1.435 0.633) 1.568 16.059 ( 0.000 1.435 0.633) 1.568 16.520 ( 0.000 -1.607 -0.823) 1.806 16.520 ( 0.000 1.607 -0.823) 1.806 16.798 ( 0.000 -0.591 0.683) 0.903 16.798 ( 0.000 0.591 0.683) 0.903 17.623 ( 0.000 -0.575 -0.586) 0.821 17.623 ( 0.000 0.575 -0.586) 0.821 108.724 ( 0.000 -0.045 0.007) 0.045 108.724 ( 0.000 0.045 0.007) 0.045 108.734 ( 0.000 -0.108 -0.005) 0.108 108.734 ( 0.000 0.108 -0.005) 0.108 ======================= Grid point 226 (82/84) ======================= q-point: ( 0.14 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( 4.715 -0.958 -1.878) 5.165 1.208 ( 4.715 0.958 -1.878) 5.165 1.578 ( -1.631 -2.416 0.332) 2.934 1.578 ( -1.631 2.416 0.332) 2.934 1.628 ( 0.378 -0.793 -0.455) 0.990 1.628 ( 0.378 0.793 -0.455) 0.990 1.841 ( -3.008 -1.433 1.246) 3.557 1.841 ( -3.008 1.433 1.246) 3.557 1.946 ( 1.431 -1.715 -0.233) 2.245 1.946 ( 1.431 1.715 -0.233) 2.245 2.229 ( 0.739 -1.539 0.332) 1.739 2.229 ( 0.739 1.539 0.332) 1.739 2.253 ( 0.612 -0.437 -1.345) 1.541 2.253 ( 0.612 0.437 -1.345) 1.541 2.453 ( -2.350 -0.234 0.559) 2.427 2.453 ( -2.350 0.234 0.559) 2.427 2.633 ( 0.794 -3.273 1.567) 3.714 2.633 ( 0.794 3.273 1.567) 3.714 2.784 ( -0.568 -4.113 -1.061) 4.285 2.784 ( -0.568 4.113 -1.061) 4.285 4.361 ( 1.738 -0.386 -1.935) 2.629 4.361 ( 1.738 0.386 -1.935) 2.629 4.752 ( -2.302 -0.764 1.843) 3.046 4.752 ( -2.302 0.764 1.843) 3.046 7.768 ( 0.172 -1.312 -0.032) 1.324 7.768 ( 0.172 1.312 -0.031) 1.324 7.815 ( -0.344 -1.730 0.011) 1.764 7.815 ( -0.344 1.730 0.011) 1.764 8.380 ( 0.601 -0.407 -0.339) 0.801 8.380 ( 0.601 0.407 -0.339) 0.801 8.445 ( 0.050 -0.193 0.368) 0.418 8.445 ( 0.050 0.193 0.368) 0.418 10.544 ( 0.143 -0.325 -0.171) 0.394 10.544 ( 0.143 0.325 -0.171) 0.394 10.580 ( -0.305 -0.226 0.172) 0.417 10.580 ( -0.305 0.226 0.172) 0.417 16.095 ( 3.884 -1.296 1.150) 4.253 16.095 ( 3.884 1.296 1.150) 4.253 16.531 ( 1.109 -1.957 -1.583) 2.751 16.531 ( 1.109 1.957 -1.583) 2.751 16.798 ( -0.013 -0.457 0.694) 0.831 16.798 ( -0.013 0.457 0.694) 0.831 17.525 ( -10.057 -0.802 -0.345) 10.095 17.525 ( -10.057 0.802 -0.345) 10.095 108.723 ( -0.079 -0.037 0.006) 0.087 108.723 ( -0.079 0.037 0.006) 0.087 108.732 ( -0.181 -0.099 -0.004) 0.206 108.732 ( -0.181 0.099 -0.004) 0.206 ======================= Grid point 228 (83/84) ======================= q-point: ( 0.29 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( 5.301 -0.898 -0.958) 5.461 1.309 ( 5.301 0.898 -0.958) 5.461 1.533 ( -3.196 -1.875 0.796) 3.790 1.533 ( -3.196 1.875 0.796) 3.790 1.645 ( 1.636 -0.681 -1.113) 2.093 1.645 ( 1.636 0.681 -1.113) 2.093 1.780 ( -2.959 -1.094 0.021) 3.155 1.780 ( -2.959 1.094 0.021) 3.155 1.993 ( 3.572 -0.716 0.764) 3.722 1.993 ( 3.572 0.716 0.764) 3.722 2.235 ( -0.737 -1.641 0.722) 1.939 2.235 ( -0.737 1.641 0.722) 1.939 2.265 ( 0.722 -1.345 -0.990) 1.819 2.265 ( 0.722 1.345 -0.990) 1.819 2.391 ( -3.733 -0.827 0.127) 3.825 2.391 ( -3.733 0.827 0.127) 3.825 2.657 ( 1.719 -2.957 0.805) 3.514 2.657 ( 1.719 2.957 0.805) 3.514 2.767 ( -1.344 -3.483 -0.604) 3.782 2.767 ( -1.344 3.483 -0.604) 3.782 4.412 ( 3.654 -0.173 -1.304) 3.883 4.412 ( 3.654 0.173 -1.304) 3.883 4.689 ( -4.272 -0.731 1.351) 4.540 4.689 ( -4.272 0.731 1.351) 4.540 7.774 ( 0.381 -1.435 -0.037) 1.485 7.774 ( 0.381 1.435 -0.037) 1.485 7.806 ( -0.585 -1.723 0.001) 1.819 7.806 ( -0.585 1.723 0.001) 1.819 8.397 ( 1.066 -0.293 -0.242) 1.131 8.397 ( 1.066 0.293 -0.242) 1.131 8.445 ( -0.205 -0.272 0.283) 0.443 8.445 ( -0.205 0.272 0.283) 0.443 10.548 ( 0.267 -0.438 -0.146) 0.534 10.548 ( 0.267 0.438 -0.146) 0.534 10.572 ( -0.486 -0.387 0.091) 0.628 10.572 ( -0.486 0.387 0.091) 0.628 16.209 ( 8.199 -1.751 1.985) 8.616 16.209 ( 8.199 1.751 1.985) 8.616 16.552 ( 0.724 -2.042 -2.849) 3.579 16.552 ( 0.724 2.042 -2.849) 3.579 16.800 ( 0.399 -0.910 0.681) 1.204 16.800 ( 0.399 0.910 0.681) 1.204 17.273 ( -15.708 -1.491 0.116) 15.779 17.273 ( -15.708 1.491 0.116) 15.779 108.721 ( -0.068 -0.019 0.005) 0.071 108.721 ( -0.068 0.019 0.005) 0.071 108.728 ( -0.257 -0.075 -0.003) 0.267 108.728 ( -0.257 0.075 -0.003) 0.267 ======================= Grid point 230 (84/84) ======================= q-point: ( 0.43 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( 3.884 -1.048 -0.313) 4.035 1.394 ( 3.884 1.048 -0.313) 4.035 1.465 ( -3.789 -1.457 0.217) 4.065 1.465 ( -3.789 1.457 0.217) 4.065 1.688 ( 2.584 -1.132 -0.461) 2.859 1.688 ( 2.584 1.132 -0.461) 2.859 1.733 ( -2.251 -0.949 -0.073) 2.443 1.733 ( -2.251 0.949 -0.073) 2.444 2.078 ( 5.295 -0.781 0.724) 5.401 2.078 ( 5.295 0.781 0.724) 5.401 2.179 ( -4.893 -1.033 0.640) 5.041 2.179 ( -4.893 1.033 0.640) 5.041 2.290 ( 1.892 -1.766 -0.479) 2.632 2.290 ( 1.892 1.766 -0.479) 2.632 2.331 ( -2.525 -1.579 -0.416) 3.007 2.331 ( -2.525 1.579 -0.416) 3.007 2.694 ( 2.141 -2.818 0.245) 3.548 2.694 ( 2.141 2.818 0.245) 3.547 2.734 ( -2.023 -2.976 -0.165) 3.602 2.734 ( -2.023 2.976 -0.165) 3.602 4.496 ( 5.145 -0.271 -0.398) 5.168 4.496 ( 5.145 0.271 -0.398) 5.168 4.597 ( -5.389 -0.569 0.560) 5.448 4.597 ( -5.389 0.569 0.560) 5.448 7.783 ( 0.575 -1.566 -0.032) 1.668 7.783 ( 0.575 1.566 -0.032) 1.668 7.794 ( -0.662 -1.668 -0.016) 1.795 7.794 ( -0.662 1.668 -0.016) 1.795 8.418 ( 1.130 -0.259 -0.071) 1.161 8.418 ( 1.130 0.259 -0.071) 1.161 8.436 ( -0.729 -0.286 0.125) 0.793 8.436 ( -0.729 0.286 0.125) 0.793 10.554 ( 0.392 -0.496 -0.093) 0.639 10.554 ( 0.392 0.496 -0.093) 0.639 10.562 ( -0.495 -0.479 -0.008) 0.689 10.562 ( -0.495 0.479 -0.008) 0.689 16.389 ( 10.104 -2.830 1.555) 10.608 16.389 ( 10.104 2.830 1.555) 10.608 16.532 ( -3.965 -1.634 -1.640) 4.591 16.532 ( -3.965 1.634 -1.640) 4.591 16.832 ( 3.937 -2.776 0.049) 4.818 16.832 ( 3.937 2.776 0.049) 4.818 16.988 ( -12.939 -3.103 -0.019) 13.306 16.988 ( -12.939 3.103 -0.019) 13.306 108.721 ( 0.048 -0.019 0.002) 0.051 108.721 ( 0.048 0.019 0.002) 0.051 108.723 ( -0.192 -0.046 -0.001) 0.198 108.723 ( -0.192 0.046 -0.001) 0.198 =================== 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 3/20160 10.0 28.616 29.063 26.515 0.000 0.000 -0.000 3/20160 20.0 8.733 11.281 6.777 0.000 0.000 -0.000 3/20160 30.0 5.277 7.509 3.956 0.000 0.000 -0.000 3/20160 40.0 3.862 5.809 2.853 0.000 0.000 -0.000 3/20160 50.0 3.059 4.802 2.242 0.000 0.000 -0.000 3/20160 60.0 2.534 4.129 1.850 0.000 0.000 -0.000 3/20160 70.0 2.164 3.644 1.577 0.000 0.000 -0.000 3/20160 80.0 1.888 3.276 1.375 0.000 0.000 -0.000 3/20160 90.0 1.675 2.986 1.219 0.000 0.000 -0.000 3/20160 100.0 1.506 2.749 1.095 0.000 0.000 -0.000 3/20160 110.0 1.367 2.550 0.995 0.000 0.000 -0.000 3/20160 120.0 1.252 2.380 0.911 0.000 0.000 -0.000 3/20160 130.0 1.155 2.233 0.841 0.000 0.000 -0.000 3/20160 140.0 1.072 2.103 0.780 0.000 0.000 -0.000 3/20160 150.0 1.000 1.988 0.728 0.000 0.000 -0.000 3/20160 160.0 0.938 1.884 0.683 0.000 0.000 -0.000 3/20160 170.0 0.882 1.791 0.643 0.000 0.000 -0.000 3/20160 180.0 0.833 1.706 0.607 0.000 0.000 -0.000 3/20160 190.0 0.790 1.629 0.575 0.000 0.000 -0.000 3/20160 200.0 0.750 1.559 0.547 0.000 0.000 -0.000 3/20160 210.0 0.715 1.494 0.521 0.000 0.000 -0.000 3/20160 220.0 0.682 1.434 0.497 0.000 0.000 -0.000 3/20160 230.0 0.653 1.378 0.476 0.000 0.000 -0.000 3/20160 240.0 0.626 1.327 0.456 0.000 0.000 -0.000 3/20160 250.0 0.601 1.279 0.438 0.000 0.000 -0.000 3/20160 260.0 0.578 1.235 0.421 0.000 0.000 -0.000 3/20160 270.0 0.556 1.193 0.406 0.000 0.000 -0.000 3/20160 280.0 0.537 1.154 0.392 0.000 0.000 -0.000 3/20160 290.0 0.518 1.117 0.378 0.000 0.000 -0.000 3/20160 300.0 0.501 1.083 0.366 0.000 0.000 -0.000 3/20160 310.0 0.485 1.050 0.354 0.000 0.000 -0.000 3/20160 320.0 0.470 1.020 0.343 0.000 0.000 -0.000 3/20160 330.0 0.456 0.991 0.333 0.000 0.000 -0.000 3/20160 340.0 0.443 0.964 0.323 0.000 0.000 -0.000 3/20160 350.0 0.430 0.938 0.314 0.000 0.000 -0.000 3/20160 360.0 0.418 0.913 0.305 0.000 0.000 -0.000 3/20160 370.0 0.407 0.890 0.297 0.000 0.000 -0.000 3/20160 380.0 0.396 0.868 0.289 0.000 0.000 -0.000 3/20160 390.0 0.386 0.846 0.282 0.000 0.000 -0.000 3/20160 400.0 0.377 0.826 0.275 0.000 0.000 -0.000 3/20160 410.0 0.368 0.807 0.268 0.000 0.000 -0.000 3/20160 420.0 0.359 0.789 0.262 0.000 0.000 -0.000 3/20160 430.0 0.351 0.771 0.256 0.000 0.000 -0.000 3/20160 440.0 0.343 0.754 0.250 0.000 0.000 -0.000 3/20160 450.0 0.335 0.738 0.245 0.000 0.000 -0.000 3/20160 460.0 0.328 0.723 0.239 0.000 0.000 -0.000 3/20160 470.0 0.321 0.708 0.234 0.000 0.000 -0.000 3/20160 480.0 0.315 0.694 0.229 0.000 0.000 -0.000 3/20160 490.0 0.308 0.681 0.225 0.000 0.000 -0.000 3/20160 500.0 0.302 0.668 0.220 0.000 0.000 -0.000 3/20160 510.0 0.297 0.655 0.216 0.000 0.000 -0.000 3/20160 520.0 0.291 0.643 0.212 0.000 0.000 -0.000 3/20160 530.0 0.286 0.631 0.208 0.000 0.000 -0.000 3/20160 540.0 0.281 0.620 0.204 0.000 0.000 -0.000 3/20160 550.0 0.276 0.609 0.200 0.000 0.000 -0.000 3/20160 560.0 0.271 0.599 0.197 0.000 0.000 -0.000 3/20160 570.0 0.266 0.589 0.193 0.000 0.000 -0.000 3/20160 580.0 0.262 0.579 0.190 0.000 0.000 -0.000 3/20160 590.0 0.258 0.570 0.187 0.000 0.000 -0.000 3/20160 600.0 0.254 0.561 0.184 0.000 0.000 -0.000 3/20160 610.0 0.250 0.553 0.181 0.000 0.000 -0.000 3/20160 620.0 0.246 0.544 0.178 0.000 0.000 -0.000 3/20160 630.0 0.243 0.536 0.175 0.000 0.000 -0.000 3/20160 640.0 0.239 0.528 0.172 0.000 0.000 -0.000 3/20160 650.0 0.236 0.521 0.170 0.000 0.000 -0.000 3/20160 660.0 0.233 0.513 0.167 0.000 0.000 -0.000 3/20160 670.0 0.230 0.506 0.165 0.000 0.000 -0.000 3/20160 680.0 0.227 0.499 0.162 0.000 0.000 -0.000 3/20160 690.0 0.224 0.493 0.160 0.000 0.000 -0.000 3/20160 700.0 0.221 0.486 0.158 0.000 0.000 -0.000 3/20160 710.0 0.218 0.480 0.155 0.000 0.000 -0.000 3/20160 720.0 0.216 0.474 0.153 0.000 0.000 -0.000 3/20160 730.0 0.213 0.468 0.151 0.000 0.000 -0.000 3/20160 740.0 0.211 0.462 0.149 0.000 0.000 -0.000 3/20160 750.0 0.208 0.457 0.147 0.000 0.000 -0.000 3/20160 760.0 0.206 0.451 0.145 0.000 0.000 -0.000 3/20160 770.0 0.204 0.446 0.143 0.000 0.000 -0.000 3/20160 780.0 0.202 0.441 0.142 0.000 0.000 -0.000 3/20160 790.0 0.200 0.436 0.140 0.000 0.000 -0.000 3/20160 800.0 0.198 0.431 0.138 0.000 0.000 -0.000 3/20160 810.0 0.196 0.427 0.136 0.000 0.000 -0.000 3/20160 820.0 0.194 0.422 0.135 0.000 0.000 -0.000 3/20160 830.0 0.192 0.418 0.133 0.000 0.000 -0.000 3/20160 840.0 0.190 0.414 0.131 0.000 0.000 0.000 3/20160 850.0 0.189 0.409 0.130 0.000 0.000 0.000 3/20160 860.0 0.187 0.405 0.128 0.000 0.000 0.000 3/20160 870.0 0.186 0.401 0.127 0.000 0.000 0.000 3/20160 880.0 0.184 0.397 0.125 0.000 0.000 0.000 3/20160 890.0 0.182 0.394 0.124 0.000 0.000 0.000 3/20160 900.0 0.181 0.390 0.123 0.000 0.000 0.000 3/20160 910.0 0.180 0.386 0.121 0.000 0.000 0.000 3/20160 920.0 0.178 0.383 0.120 0.000 0.000 0.000 3/20160 930.0 0.177 0.379 0.119 0.000 0.000 0.000 3/20160 940.0 0.175 0.376 0.117 0.000 0.000 0.000 3/20160 950.0 0.174 0.373 0.116 0.000 0.000 0.000 3/20160 960.0 0.173 0.370 0.115 0.000 0.000 0.000 3/20160 970.0 0.172 0.366 0.114 0.000 0.000 0.000 3/20160 980.0 0.171 0.363 0.113 0.000 0.000 0.000 3/20160 990.0 0.169 0.360 0.112 0.000 0.000 0.000 3/20160 1000.0 0.168 0.357 0.110 0.000 0.000 0.000 3/20160 Thermal conductivity related properties were written into "kappa-m7125.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:12:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|