----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:25:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.895487270000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.033279359999998 0.000000000000000 c 0.000000000000000 0.000000000000000 7.660704970000000 Atomic positions (fractional): *1 Yb 0.00000000000000 0.50000000000000 0.50000000000000 173.054 2 Yb 0.00000000000000 0.00000000000000 0.50000000000000 173.054 3 Yb 0.50000000000000 0.50000000000000 0.00000000000000 173.054 4 Yb 0.50000000000000 0.00000000000000 0.00000000000000 173.054 *5 Rb 0.55834978446503 0.75000000000000 0.48311394159922 85.468 6 Rb 0.44165021553497 0.25000000000000 0.51688605840079 85.468 7 Rb 0.94165021553497 0.25000000000000 0.98311394159921 85.468 8 Rb 0.05834978446503 0.75000000000000 0.01688605840078 85.468 *9 Br 0.29442813050819 0.96329441676070 0.29680194994713 79.904 *10 Br 0.01089857410246 0.25000000000000 0.42866289934323 79.904 11 Br 0.98910142589754 0.75000000000000 0.57133710065677 79.904 12 Br 0.51089857410246 0.25000000000000 0.07133710065677 79.904 13 Br 0.70557186949181 0.03670558323930 0.70319805005287 79.904 14 Br 0.20557186949181 0.03670558323930 0.79680194994713 79.904 15 Br 0.48910142589754 0.75000000000000 0.92866289934323 79.904 16 Br 0.79442813050819 0.53670558323930 0.20319805005287 79.904 17 Br 0.70557186949181 0.46329441676070 0.70319805005287 79.904 18 Br 0.20557186949181 0.46329441676070 0.79680194994713 79.904 19 Br 0.29442813050819 0.53670558323930 0.29680194994713 79.904 20 Br 0.79442813050819 0.96329441676070 0.20319805005287 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.895487270000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.033279359999998 0.000000000000000 c 0.000000000000000 0.000000000000000 7.660704970000000 Atomic positions (fractional): *1 Yb 0.00000000000000 0.50000000000000 0.50000000000000 173.054 > 1 2 Yb 0.00000000000000 0.00000000000000 0.50000000000000 173.054 > 2 3 Yb 0.50000000000000 0.50000000000000 0.00000000000000 173.054 > 3 4 Yb 0.50000000000000 0.00000000000000 0.00000000000000 173.054 > 4 *5 Rb 0.55834978446503 0.75000000000000 0.48311394159922 85.468 > 5 6 Rb 0.44165021553497 0.25000000000000 0.51688605840079 85.468 > 6 7 Rb 0.94165021553497 0.25000000000000 0.98311394159921 85.468 > 7 8 Rb 0.05834978446503 0.75000000000000 0.01688605840078 85.468 > 8 *9 Br 0.29442813050819 0.96329441676070 0.29680194994713 79.904 > 9 *10 Br 0.01089857410246 0.25000000000000 0.42866289934323 79.904 > 10 11 Br 0.98910142589754 0.75000000000000 0.57133710065677 79.904 > 11 12 Br 0.51089857410246 0.25000000000000 0.07133710065677 79.904 > 12 13 Br 0.70557186949181 0.03670558323930 0.70319805005287 79.904 > 13 14 Br 0.20557186949181 0.03670558323930 0.79680194994713 79.904 > 14 15 Br 0.48910142589754 0.75000000000000 0.92866289934323 79.904 > 15 16 Br 0.79442813050819 0.53670558323930 0.20319805005287 79.904 > 16 17 Br 0.70557186949181 0.46329441676070 0.70319805005287 79.904 > 17 18 Br 0.20557186949181 0.46329441676070 0.79680194994713 79.904 > 18 19 Br 0.29442813050819 0.53670558323930 0.29680194994713 79.904 > 19 20 Br 0.79442813050819 0.96329441676070 0.20319805005287 79.904 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.790974540000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.033279359999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.321409940000001 Atomic positions (fractional): *1 Yb 0.00000000000000 0.50000000000000 0.25000000000000 173.054 > 1 2 Yb 0.50000000000000 0.50000000000000 0.25000000000000 173.054 > 1 3 Yb 0.00000000000000 0.50000000000000 0.75000000000000 173.054 > 1 4 Yb 0.50000000000000 0.50000000000000 0.75000000000000 173.054 > 1 5 Yb 0.00000000000000 0.00000000000000 0.25000000000000 173.054 > 2 6 Yb 0.50000000000000 0.00000000000000 0.25000000000000 173.054 > 2 7 Yb 0.00000000000000 0.00000000000000 0.75000000000000 173.054 > 2 8 Yb 0.50000000000000 0.00000000000000 0.75000000000000 173.054 > 2 9 Yb 0.25000000000000 0.50000000000000 0.00000000000000 173.054 > 3 10 Yb 0.75000000000000 0.50000000000000 0.00000000000000 173.054 > 3 11 Yb 0.25000000000000 0.50000000000000 0.50000000000000 173.054 > 3 12 Yb 0.75000000000000 0.50000000000000 0.50000000000000 173.054 > 3 13 Yb 0.25000000000000 0.00000000000000 0.00000000000000 173.054 > 4 14 Yb 0.75000000000000 0.00000000000000 0.00000000000000 173.054 > 4 15 Yb 0.25000000000000 0.00000000000000 0.50000000000000 173.054 > 4 16 Yb 0.75000000000000 0.00000000000000 0.50000000000000 173.054 > 4 *17 Rb 0.27917489223252 0.75000000000000 0.24155697079961 85.468 > 5 18 Rb 0.77917489223252 0.75000000000000 0.24155697079961 85.468 > 5 19 Rb 0.27917489223252 0.75000000000000 0.74155697079961 85.468 > 5 20 Rb 0.77917489223252 0.75000000000000 0.74155697079961 85.468 > 5 21 Rb 0.22082510776748 0.25000000000000 0.25844302920039 85.468 > 6 22 Rb 0.72082510776748 0.25000000000000 0.25844302920039 85.468 > 6 23 Rb 0.22082510776748 0.25000000000000 0.75844302920039 85.468 > 6 24 Rb 0.72082510776748 0.25000000000000 0.75844302920039 85.468 > 6 25 Rb 0.47082510776748 0.25000000000000 0.49155697079961 85.468 > 7 26 Rb 0.97082510776748 0.25000000000000 0.49155697079961 85.468 > 7 27 Rb 0.47082510776748 0.25000000000000 0.99155697079961 85.468 > 7 28 Rb 0.97082510776748 0.25000000000000 0.99155697079961 85.468 > 7 29 Rb 0.02917489223252 0.75000000000000 0.00844302920039 85.468 > 8 30 Rb 0.52917489223252 0.75000000000000 0.00844302920039 85.468 > 8 31 Rb 0.02917489223252 0.75000000000000 0.50844302920039 85.468 > 8 32 Rb 0.52917489223252 0.75000000000000 0.50844302920039 85.468 > 8 *33 Br 0.14721406525409 0.96329441676070 0.14840097497356 79.904 > 9 34 Br 0.64721406525409 0.96329441676070 0.14840097497356 79.904 > 9 35 Br 0.14721406525409 0.96329441676070 0.64840097497356 79.904 > 9 36 Br 0.64721406525409 0.96329441676070 0.64840097497356 79.904 > 9 *37 Br 0.00544928705123 0.25000000000000 0.21433144967162 79.904 > 10 38 Br 0.50544928705123 0.25000000000000 0.21433144967162 79.904 > 10 39 Br 0.00544928705123 0.25000000000000 0.71433144967162 79.904 > 10 40 Br 0.50544928705123 0.25000000000000 0.71433144967162 79.904 > 10 41 Br 0.49455071294877 0.75000000000000 0.28566855032838 79.904 > 11 42 Br 0.99455071294877 0.75000000000000 0.28566855032838 79.904 > 11 43 Br 0.49455071294877 0.75000000000000 0.78566855032838 79.904 > 11 44 Br 0.99455071294877 0.75000000000000 0.78566855032838 79.904 > 11 45 Br 0.25544928705123 0.25000000000000 0.03566855032838 79.904 > 12 46 Br 0.75544928705123 0.25000000000000 0.03566855032838 79.904 > 12 47 Br 0.25544928705123 0.25000000000000 0.53566855032838 79.904 > 12 48 Br 0.75544928705123 0.25000000000000 0.53566855032838 79.904 > 12 49 Br 0.35278593474591 0.03670558323930 0.35159902502643 79.904 > 13 50 Br 0.85278593474591 0.03670558323930 0.35159902502643 79.904 > 13 51 Br 0.35278593474591 0.03670558323930 0.85159902502643 79.904 > 13 52 Br 0.85278593474591 0.03670558323930 0.85159902502643 79.904 > 13 53 Br 0.10278593474591 0.03670558323930 0.39840097497357 79.904 > 14 54 Br 0.60278593474591 0.03670558323930 0.39840097497357 79.904 > 14 55 Br 0.10278593474591 0.03670558323930 0.89840097497357 79.904 > 14 56 Br 0.60278593474591 0.03670558323930 0.89840097497357 79.904 > 14 57 Br 0.24455071294877 0.75000000000000 0.46433144967162 79.904 > 15 58 Br 0.74455071294877 0.75000000000000 0.46433144967162 79.904 > 15 59 Br 0.24455071294877 0.75000000000000 0.96433144967162 79.904 > 15 60 Br 0.74455071294877 0.75000000000000 0.96433144967162 79.904 > 15 61 Br 0.39721406525409 0.53670558323930 0.10159902502644 79.904 > 16 62 Br 0.89721406525409 0.53670558323930 0.10159902502644 79.904 > 16 63 Br 0.39721406525409 0.53670558323930 0.60159902502644 79.904 > 16 64 Br 0.89721406525409 0.53670558323930 0.60159902502644 79.904 > 16 65 Br 0.35278593474591 0.46329441676070 0.35159902502643 79.904 > 17 66 Br 0.85278593474591 0.46329441676070 0.35159902502643 79.904 > 17 67 Br 0.35278593474591 0.46329441676070 0.85159902502643 79.904 > 17 68 Br 0.85278593474591 0.46329441676070 0.85159902502643 79.904 > 17 69 Br 0.10278593474591 0.46329441676070 0.39840097497357 79.904 > 18 70 Br 0.60278593474591 0.46329441676070 0.39840097497357 79.904 > 18 71 Br 0.10278593474591 0.46329441676070 0.89840097497357 79.904 > 18 72 Br 0.60278593474591 0.46329441676070 0.89840097497357 79.904 > 18 73 Br 0.14721406525409 0.53670558323930 0.14840097497356 79.904 > 19 74 Br 0.64721406525409 0.53670558323930 0.14840097497356 79.904 > 19 75 Br 0.14721406525409 0.53670558323930 0.64840097497356 79.904 > 19 76 Br 0.64721406525409 0.53670558323930 0.64840097497356 79.904 > 19 77 Br 0.39721406525409 0.96329441676070 0.10159902502644 79.904 > 20 78 Br 0.89721406525409 0.96329441676070 0.10159902502644 79.904 > 20 79 Br 0.39721406525409 0.96329441676070 0.60159902502644 79.904 > 20 80 Br 0.89721406525409 0.96329441676070 0.60159902502644 79.904 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1309382 0.0000000 0.0000000 0.0000000 3.1430303 0.0000000 0.0000000 0.0000000 3.1136028 -------------------------- Born effective charges -------------------------- 1 Yb 2.4810967 -0.0274405 0.0855513 -0.0108177 2.4750459 0.0881857 -0.1056281 -0.1430162 2.4118613 2 Yb 2.4810967 0.0274405 0.0855513 0.0108177 2.4750459 -0.0881857 -0.1056281 0.1430162 2.4118613 3 Yb 2.4810967 -0.0274405 -0.0855513 -0.0108177 2.4750459 -0.0881857 0.1056281 0.1430162 2.4118613 4 Yb 2.4810967 0.0274405 -0.0855513 0.0108177 2.4750459 0.0881857 0.1056281 -0.1430162 2.4118613 5 Rb 1.2359274 -0.0000000 0.0506495 0.0000000 1.2773315 0.0000000 0.0492209 0.0000000 1.2541242 6 Rb 1.2359274 -0.0000000 0.0506495 0.0000000 1.2773315 0.0000000 0.0492209 0.0000000 1.2541242 7 Rb 1.2359274 -0.0000000 -0.0506495 0.0000000 1.2773315 0.0000000 -0.0492209 0.0000000 1.2541242 8 Rb 1.2359274 -0.0000000 -0.0506495 0.0000000 1.2773315 0.0000000 -0.0492209 0.0000000 1.2541242 9 Br -1.4522363 0.0246134 0.5462438 0.0212823 -0.8738233 -0.0272061 0.5462349 -0.0346932 -1.3855233 10 Br -0.8125517 -0.0000000 -0.0507290 0.0000000 -2.0047308 0.0000000 -0.0195414 0.0000000 -0.8949389 11 Br -0.8125517 -0.0000000 -0.0507290 0.0000000 -2.0047308 0.0000000 -0.0195414 0.0000000 -0.8949389 12 Br -0.8125517 -0.0000000 0.0507290 0.0000000 -2.0047308 0.0000000 0.0195414 0.0000000 -0.8949389 13 Br -1.4522363 0.0246134 0.5462438 0.0212823 -0.8738233 -0.0272061 0.5462349 -0.0346932 -1.3855233 14 Br -1.4522363 0.0246134 -0.5462438 0.0212823 -0.8738233 0.0272061 -0.5462349 0.0346932 -1.3855233 15 Br -0.8125517 -0.0000000 0.0507290 0.0000000 -2.0047308 0.0000000 0.0195414 0.0000000 -0.8949389 16 Br -1.4522363 -0.0246134 -0.5462438 -0.0212823 -0.8738233 -0.0272061 -0.5462349 -0.0346932 -1.3855233 17 Br -1.4522363 -0.0246134 0.5462438 -0.0212823 -0.8738233 0.0272061 0.5462349 0.0346932 -1.3855233 18 Br -1.4522363 -0.0246134 -0.5462438 -0.0212823 -0.8738233 -0.0272061 -0.5462349 -0.0346932 -1.3855233 19 Br -1.4522363 -0.0246134 0.5462438 -0.0212823 -0.8738233 0.0272061 0.5462349 0.0346932 -1.3855233 20 Br -1.4522363 0.0246134 -0.5462438 0.0212823 -0.8738233 0.0272061 -0.5462349 0.0346932 -1.3855233 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 994 Number of blocks in projector: 994 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: 236 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 138 Use standard eigh solver. Tree of FC basis block matrices: - (994, 966), data: False |-- (138, 134), data: True |-- (138, 134), data: True |-- (138, 134), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (236, 228), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 320 - Time: 0.756 Solver_block: 200 / 320 - Time: 0.747 Solver_block: 300 / 320 - Time: 0.742 Solver_block: 320 / 320 - Time: 0.191 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.451 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 994 Number of blocks in projector: 994 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: 236 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 138 Use standard eigh solver. Tree of FC basis block matrices: - (994, 966), data: False |-- (138, 134), data: True |-- (138, 134), data: True |-- (138, 134), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (236, 228), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 19:26:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:26:02]------------------------- 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.895487270000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.033279359999998 0.000000000000000 c 0.000000000000000 0.000000000000000 7.660704970000000 Atomic positions (fractional): 1 Yb 0.00000000000000 0.50000000000000 0.50000000000000 173.054 2 Yb 0.00000000000000 0.00000000000000 0.50000000000000 173.054 3 Yb 0.50000000000000 0.50000000000000 0.00000000000000 173.054 4 Yb 0.50000000000000 0.00000000000000 0.00000000000000 173.054 5 Rb 0.55834978446503 0.75000000000000 0.48311394159922 85.468 6 Rb 0.44165021553497 0.25000000000000 0.51688605840079 85.468 7 Rb 0.94165021553497 0.25000000000000 0.98311394159921 85.468 8 Rb 0.05834978446503 0.75000000000000 0.01688605840078 85.468 9 Br 0.29442813050819 0.96329441676070 0.29680194994713 79.904 10 Br 0.01089857410246 0.25000000000000 0.42866289934323 79.904 11 Br 0.98910142589754 0.75000000000000 0.57133710065677 79.904 12 Br 0.51089857410246 0.25000000000000 0.07133710065677 79.904 13 Br 0.70557186949181 0.03670558323930 0.70319805005287 79.904 14 Br 0.20557186949181 0.03670558323930 0.79680194994713 79.904 15 Br 0.48910142589754 0.75000000000000 0.92866289934323 79.904 16 Br 0.79442813050819 0.53670558323930 0.20319805005287 79.904 17 Br 0.70557186949181 0.46329441676070 0.70319805005287 79.904 18 Br 0.20557186949181 0.46329441676070 0.79680194994713 79.904 19 Br 0.29442813050819 0.53670558323930 0.29680194994713 79.904 20 Br 0.79442813050819 0.96329441676070 0.20319805005287 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.790974540000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.033279359999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.321409940000001 Atomic positions (fractional): 1 Yb 0.00000000000000 0.50000000000000 0.25000000000000 173.054 > 1 2 Yb 0.50000000000000 0.50000000000000 0.25000000000000 173.054 > 1 3 Yb 0.00000000000000 0.50000000000000 0.75000000000000 173.054 > 1 4 Yb 0.50000000000000 0.50000000000000 0.75000000000000 173.054 > 1 5 Yb 0.00000000000000 0.00000000000000 0.25000000000000 173.054 > 5 6 Yb 0.50000000000000 0.00000000000000 0.25000000000000 173.054 > 5 7 Yb 0.00000000000000 0.00000000000000 0.75000000000000 173.054 > 5 8 Yb 0.50000000000000 0.00000000000000 0.75000000000000 173.054 > 5 9 Yb 0.25000000000000 0.50000000000000 0.00000000000000 173.054 > 9 10 Yb 0.75000000000000 0.50000000000000 0.00000000000000 173.054 > 9 11 Yb 0.25000000000000 0.50000000000000 0.50000000000000 173.054 > 9 12 Yb 0.75000000000000 0.50000000000000 0.50000000000000 173.054 > 9 13 Yb 0.25000000000000 0.00000000000000 0.00000000000000 173.054 > 13 14 Yb 0.75000000000000 0.00000000000000 0.00000000000000 173.054 > 13 15 Yb 0.25000000000000 0.00000000000000 0.50000000000000 173.054 > 13 16 Yb 0.75000000000000 0.00000000000000 0.50000000000000 173.054 > 13 17 Rb 0.27917489223252 0.75000000000000 0.24155697079961 85.468 > 17 18 Rb 0.77917489223252 0.75000000000000 0.24155697079961 85.468 > 17 19 Rb 0.27917489223252 0.75000000000000 0.74155697079961 85.468 > 17 20 Rb 0.77917489223252 0.75000000000000 0.74155697079961 85.468 > 17 21 Rb 0.22082510776748 0.25000000000000 0.25844302920039 85.468 > 21 22 Rb 0.72082510776748 0.25000000000000 0.25844302920039 85.468 > 21 23 Rb 0.22082510776748 0.25000000000000 0.75844302920039 85.468 > 21 24 Rb 0.72082510776748 0.25000000000000 0.75844302920039 85.468 > 21 25 Rb 0.47082510776748 0.25000000000000 0.49155697079961 85.468 > 25 26 Rb 0.97082510776748 0.25000000000000 0.49155697079961 85.468 > 25 27 Rb 0.47082510776748 0.25000000000000 0.99155697079961 85.468 > 25 28 Rb 0.97082510776748 0.25000000000000 0.99155697079961 85.468 > 25 29 Rb 0.02917489223252 0.75000000000000 0.00844302920039 85.468 > 29 30 Rb 0.52917489223252 0.75000000000000 0.00844302920039 85.468 > 29 31 Rb 0.02917489223252 0.75000000000000 0.50844302920039 85.468 > 29 32 Rb 0.52917489223252 0.75000000000000 0.50844302920039 85.468 > 29 33 Br 0.14721406525409 0.96329441676070 0.14840097497356 79.904 > 33 34 Br 0.64721406525409 0.96329441676070 0.14840097497356 79.904 > 33 35 Br 0.14721406525409 0.96329441676070 0.64840097497356 79.904 > 33 36 Br 0.64721406525409 0.96329441676070 0.64840097497356 79.904 > 33 37 Br 0.00544928705123 0.25000000000000 0.21433144967162 79.904 > 37 38 Br 0.50544928705123 0.25000000000000 0.21433144967162 79.904 > 37 39 Br 0.00544928705123 0.25000000000000 0.71433144967162 79.904 > 37 40 Br 0.50544928705123 0.25000000000000 0.71433144967162 79.904 > 37 41 Br 0.49455071294877 0.75000000000000 0.28566855032838 79.904 > 41 42 Br 0.99455071294877 0.75000000000000 0.28566855032838 79.904 > 41 43 Br 0.49455071294877 0.75000000000000 0.78566855032838 79.904 > 41 44 Br 0.99455071294877 0.75000000000000 0.78566855032838 79.904 > 41 45 Br 0.25544928705123 0.25000000000000 0.03566855032838 79.904 > 45 46 Br 0.75544928705123 0.25000000000000 0.03566855032838 79.904 > 45 47 Br 0.25544928705123 0.25000000000000 0.53566855032838 79.904 > 45 48 Br 0.75544928705123 0.25000000000000 0.53566855032838 79.904 > 45 49 Br 0.35278593474591 0.03670558323930 0.35159902502643 79.904 > 49 50 Br 0.85278593474591 0.03670558323930 0.35159902502643 79.904 > 49 51 Br 0.35278593474591 0.03670558323930 0.85159902502643 79.904 > 49 52 Br 0.85278593474591 0.03670558323930 0.85159902502643 79.904 > 49 53 Br 0.10278593474591 0.03670558323930 0.39840097497357 79.904 > 53 54 Br 0.60278593474591 0.03670558323930 0.39840097497357 79.904 > 53 55 Br 0.10278593474591 0.03670558323930 0.89840097497357 79.904 > 53 56 Br 0.60278593474591 0.03670558323930 0.89840097497357 79.904 > 53 57 Br 0.24455071294877 0.75000000000000 0.46433144967162 79.904 > 57 58 Br 0.74455071294877 0.75000000000000 0.46433144967162 79.904 > 57 59 Br 0.24455071294877 0.75000000000000 0.96433144967162 79.904 > 57 60 Br 0.74455071294877 0.75000000000000 0.96433144967162 79.904 > 57 61 Br 0.39721406525409 0.53670558323930 0.10159902502644 79.904 > 61 62 Br 0.89721406525409 0.53670558323930 0.10159902502644 79.904 > 61 63 Br 0.39721406525409 0.53670558323930 0.60159902502644 79.904 > 61 64 Br 0.89721406525409 0.53670558323930 0.60159902502644 79.904 > 61 65 Br 0.35278593474591 0.46329441676070 0.35159902502643 79.904 > 65 66 Br 0.85278593474591 0.46329441676070 0.35159902502643 79.904 > 65 67 Br 0.35278593474591 0.46329441676070 0.85159902502643 79.904 > 65 68 Br 0.85278593474591 0.46329441676070 0.85159902502643 79.904 > 65 69 Br 0.10278593474591 0.46329441676070 0.39840097497357 79.904 > 69 70 Br 0.60278593474591 0.46329441676070 0.39840097497357 79.904 > 69 71 Br 0.10278593474591 0.46329441676070 0.89840097497357 79.904 > 69 72 Br 0.60278593474591 0.46329441676070 0.89840097497357 79.904 > 69 73 Br 0.14721406525409 0.53670558323930 0.14840097497356 79.904 > 73 74 Br 0.64721406525409 0.53670558323930 0.14840097497356 79.904 > 73 75 Br 0.14721406525409 0.53670558323930 0.64840097497356 79.904 > 73 76 Br 0.64721406525409 0.53670558323930 0.64840097497356 79.904 > 73 77 Br 0.39721406525409 0.96329441676070 0.10159902502644 79.904 > 77 78 Br 0.89721406525409 0.96329441676070 0.10159902502644 79.904 > 77 79 Br 0.39721406525409 0.96329441676070 0.60159902502644 79.904 > 77 80 Br 0.89721406525409 0.96329441676070 0.60159902502644 79.904 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1309382 0.0000000 0.0000000 0.0000000 3.1430303 0.0000000 0.0000000 0.0000000 3.1136028 -------------------------- Born effective charges -------------------------- 1 Yb 2.4810967 -0.0274405 0.0855513 -0.0108177 2.4750459 0.0881857 -0.1056281 -0.1430162 2.4118613 2 Yb 2.4810967 0.0274405 0.0855513 0.0108177 2.4750459 -0.0881857 -0.1056281 0.1430162 2.4118613 3 Yb 2.4810967 -0.0274405 -0.0855513 -0.0108177 2.4750459 -0.0881857 0.1056281 0.1430162 2.4118613 4 Yb 2.4810967 0.0274405 -0.0855513 0.0108177 2.4750459 0.0881857 0.1056281 -0.1430162 2.4118613 5 Rb 1.2359274 -0.0000000 0.0506495 0.0000000 1.2773315 0.0000000 0.0492209 0.0000000 1.2541242 6 Rb 1.2359274 -0.0000000 0.0506495 0.0000000 1.2773315 0.0000000 0.0492209 0.0000000 1.2541242 7 Rb 1.2359274 -0.0000000 -0.0506495 0.0000000 1.2773315 0.0000000 -0.0492209 0.0000000 1.2541242 8 Rb 1.2359274 -0.0000000 -0.0506495 0.0000000 1.2773315 0.0000000 -0.0492209 0.0000000 1.2541242 9 Br -1.4522363 0.0246134 0.5462438 0.0212823 -0.8738233 -0.0272061 0.5462349 -0.0346932 -1.3855233 10 Br -0.8125517 -0.0000000 -0.0507290 0.0000000 -2.0047308 0.0000000 -0.0195414 0.0000000 -0.8949389 11 Br -0.8125517 -0.0000000 -0.0507290 0.0000000 -2.0047308 0.0000000 -0.0195414 0.0000000 -0.8949389 12 Br -0.8125517 -0.0000000 0.0507290 0.0000000 -2.0047308 0.0000000 0.0195414 0.0000000 -0.8949389 13 Br -1.4522363 0.0246134 0.5462438 0.0212823 -0.8738233 -0.0272061 0.5462349 -0.0346932 -1.3855233 14 Br -1.4522363 0.0246134 -0.5462438 0.0212823 -0.8738233 0.0272061 -0.5462349 0.0346932 -1.3855233 15 Br -0.8125517 -0.0000000 0.0507290 0.0000000 -2.0047308 0.0000000 0.0195414 0.0000000 -0.8949389 16 Br -1.4522363 -0.0246134 -0.5462438 -0.0212823 -0.8738233 -0.0272061 -0.5462349 -0.0346932 -1.3855233 17 Br -1.4522363 -0.0246134 0.5462438 -0.0212823 -0.8738233 0.0272061 0.5462349 0.0346932 -1.3855233 18 Br -1.4522363 -0.0246134 -0.5462438 -0.0212823 -0.8738233 -0.0272061 -0.5462349 -0.0346932 -1.3855233 19 Br -1.4522363 -0.0246134 0.5462438 -0.0212823 -0.8738233 0.0272061 0.5462349 0.0346932 -1.3855233 20 Br -1.4522363 0.0246134 -0.5462438 0.0212823 -0.8738233 0.0272061 -0.5462349 0.0346932 -1.3855233 ---------------------------------------------------------------------------- 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[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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 (yzy) 0.00000001 (yzy) 0.00000001 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) 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 19:26:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:26:12]------------------------- 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.895487270000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.033279359999998 0.000000000000000 c 0.000000000000000 0.000000000000000 7.660704970000000 Atomic positions (fractional): 1 Yb 0.00000000000000 0.50000000000000 0.50000000000000 173.054 2 Yb 0.00000000000000 0.00000000000000 0.50000000000000 173.054 3 Yb 0.50000000000000 0.50000000000000 0.00000000000000 173.054 4 Yb 0.50000000000000 0.00000000000000 0.00000000000000 173.054 5 Rb 0.55834978446503 0.75000000000000 0.48311394159922 85.468 6 Rb 0.44165021553497 0.25000000000000 0.51688605840079 85.468 7 Rb 0.94165021553497 0.25000000000000 0.98311394159921 85.468 8 Rb 0.05834978446503 0.75000000000000 0.01688605840078 85.468 9 Br 0.29442813050819 0.96329441676070 0.29680194994713 79.904 10 Br 0.01089857410246 0.25000000000000 0.42866289934323 79.904 11 Br 0.98910142589754 0.75000000000000 0.57133710065677 79.904 12 Br 0.51089857410246 0.25000000000000 0.07133710065677 79.904 13 Br 0.70557186949181 0.03670558323930 0.70319805005287 79.904 14 Br 0.20557186949181 0.03670558323930 0.79680194994713 79.904 15 Br 0.48910142589754 0.75000000000000 0.92866289934323 79.904 16 Br 0.79442813050819 0.53670558323930 0.20319805005287 79.904 17 Br 0.70557186949181 0.46329441676070 0.70319805005287 79.904 18 Br 0.20557186949181 0.46329441676070 0.79680194994713 79.904 19 Br 0.29442813050819 0.53670558323930 0.29680194994713 79.904 20 Br 0.79442813050819 0.96329441676070 0.20319805005287 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.790974540000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.033279359999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.321409940000001 Atomic positions (fractional): 1 Yb 0.00000000000000 0.50000000000000 0.25000000000000 173.054 > 1 2 Yb 0.50000000000000 0.50000000000000 0.25000000000000 173.054 > 1 3 Yb 0.00000000000000 0.50000000000000 0.75000000000000 173.054 > 1 4 Yb 0.50000000000000 0.50000000000000 0.75000000000000 173.054 > 1 5 Yb 0.00000000000000 0.00000000000000 0.25000000000000 173.054 > 5 6 Yb 0.50000000000000 0.00000000000000 0.25000000000000 173.054 > 5 7 Yb 0.00000000000000 0.00000000000000 0.75000000000000 173.054 > 5 8 Yb 0.50000000000000 0.00000000000000 0.75000000000000 173.054 > 5 9 Yb 0.25000000000000 0.50000000000000 0.00000000000000 173.054 > 9 10 Yb 0.75000000000000 0.50000000000000 0.00000000000000 173.054 > 9 11 Yb 0.25000000000000 0.50000000000000 0.50000000000000 173.054 > 9 12 Yb 0.75000000000000 0.50000000000000 0.50000000000000 173.054 > 9 13 Yb 0.25000000000000 0.00000000000000 0.00000000000000 173.054 > 13 14 Yb 0.75000000000000 0.00000000000000 0.00000000000000 173.054 > 13 15 Yb 0.25000000000000 0.00000000000000 0.50000000000000 173.054 > 13 16 Yb 0.75000000000000 0.00000000000000 0.50000000000000 173.054 > 13 17 Rb 0.27917489223252 0.75000000000000 0.24155697079961 85.468 > 17 18 Rb 0.77917489223252 0.75000000000000 0.24155697079961 85.468 > 17 19 Rb 0.27917489223252 0.75000000000000 0.74155697079961 85.468 > 17 20 Rb 0.77917489223252 0.75000000000000 0.74155697079961 85.468 > 17 21 Rb 0.22082510776748 0.25000000000000 0.25844302920039 85.468 > 21 22 Rb 0.72082510776748 0.25000000000000 0.25844302920039 85.468 > 21 23 Rb 0.22082510776748 0.25000000000000 0.75844302920039 85.468 > 21 24 Rb 0.72082510776748 0.25000000000000 0.75844302920039 85.468 > 21 25 Rb 0.47082510776748 0.25000000000000 0.49155697079961 85.468 > 25 26 Rb 0.97082510776748 0.25000000000000 0.49155697079961 85.468 > 25 27 Rb 0.47082510776748 0.25000000000000 0.99155697079961 85.468 > 25 28 Rb 0.97082510776748 0.25000000000000 0.99155697079961 85.468 > 25 29 Rb 0.02917489223252 0.75000000000000 0.00844302920039 85.468 > 29 30 Rb 0.52917489223252 0.75000000000000 0.00844302920039 85.468 > 29 31 Rb 0.02917489223252 0.75000000000000 0.50844302920039 85.468 > 29 32 Rb 0.52917489223252 0.75000000000000 0.50844302920039 85.468 > 29 33 Br 0.14721406525409 0.96329441676070 0.14840097497356 79.904 > 33 34 Br 0.64721406525409 0.96329441676070 0.14840097497356 79.904 > 33 35 Br 0.14721406525409 0.96329441676070 0.64840097497356 79.904 > 33 36 Br 0.64721406525409 0.96329441676070 0.64840097497356 79.904 > 33 37 Br 0.00544928705123 0.25000000000000 0.21433144967162 79.904 > 37 38 Br 0.50544928705123 0.25000000000000 0.21433144967162 79.904 > 37 39 Br 0.00544928705123 0.25000000000000 0.71433144967162 79.904 > 37 40 Br 0.50544928705123 0.25000000000000 0.71433144967162 79.904 > 37 41 Br 0.49455071294877 0.75000000000000 0.28566855032838 79.904 > 41 42 Br 0.99455071294877 0.75000000000000 0.28566855032838 79.904 > 41 43 Br 0.49455071294877 0.75000000000000 0.78566855032838 79.904 > 41 44 Br 0.99455071294877 0.75000000000000 0.78566855032838 79.904 > 41 45 Br 0.25544928705123 0.25000000000000 0.03566855032838 79.904 > 45 46 Br 0.75544928705123 0.25000000000000 0.03566855032838 79.904 > 45 47 Br 0.25544928705123 0.25000000000000 0.53566855032838 79.904 > 45 48 Br 0.75544928705123 0.25000000000000 0.53566855032838 79.904 > 45 49 Br 0.35278593474591 0.03670558323930 0.35159902502643 79.904 > 49 50 Br 0.85278593474591 0.03670558323930 0.35159902502643 79.904 > 49 51 Br 0.35278593474591 0.03670558323930 0.85159902502643 79.904 > 49 52 Br 0.85278593474591 0.03670558323930 0.85159902502643 79.904 > 49 53 Br 0.10278593474591 0.03670558323930 0.39840097497357 79.904 > 53 54 Br 0.60278593474591 0.03670558323930 0.39840097497357 79.904 > 53 55 Br 0.10278593474591 0.03670558323930 0.89840097497357 79.904 > 53 56 Br 0.60278593474591 0.03670558323930 0.89840097497357 79.904 > 53 57 Br 0.24455071294877 0.75000000000000 0.46433144967162 79.904 > 57 58 Br 0.74455071294877 0.75000000000000 0.46433144967162 79.904 > 57 59 Br 0.24455071294877 0.75000000000000 0.96433144967162 79.904 > 57 60 Br 0.74455071294877 0.75000000000000 0.96433144967162 79.904 > 57 61 Br 0.39721406525409 0.53670558323930 0.10159902502644 79.904 > 61 62 Br 0.89721406525409 0.53670558323930 0.10159902502644 79.904 > 61 63 Br 0.39721406525409 0.53670558323930 0.60159902502644 79.904 > 61 64 Br 0.89721406525409 0.53670558323930 0.60159902502644 79.904 > 61 65 Br 0.35278593474591 0.46329441676070 0.35159902502643 79.904 > 65 66 Br 0.85278593474591 0.46329441676070 0.35159902502643 79.904 > 65 67 Br 0.35278593474591 0.46329441676070 0.85159902502643 79.904 > 65 68 Br 0.85278593474591 0.46329441676070 0.85159902502643 79.904 > 65 69 Br 0.10278593474591 0.46329441676070 0.39840097497357 79.904 > 69 70 Br 0.60278593474591 0.46329441676070 0.39840097497357 79.904 > 69 71 Br 0.10278593474591 0.46329441676070 0.89840097497357 79.904 > 69 72 Br 0.60278593474591 0.46329441676070 0.89840097497357 79.904 > 69 73 Br 0.14721406525409 0.53670558323930 0.14840097497356 79.904 > 73 74 Br 0.64721406525409 0.53670558323930 0.14840097497356 79.904 > 73 75 Br 0.14721406525409 0.53670558323930 0.64840097497356 79.904 > 73 76 Br 0.64721406525409 0.53670558323930 0.64840097497356 79.904 > 73 77 Br 0.39721406525409 0.96329441676070 0.10159902502644 79.904 > 77 78 Br 0.89721406525409 0.96329441676070 0.10159902502644 79.904 > 77 79 Br 0.39721406525409 0.96329441676070 0.60159902502644 79.904 > 77 80 Br 0.89721406525409 0.96329441676070 0.60159902502644 79.904 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.1309382 0.0000000 0.0000000 0.0000000 3.1430303 0.0000000 0.0000000 0.0000000 3.1136028 -------------------------- Born effective charges -------------------------- 1 Yb 2.4810967 -0.0274405 0.0855513 -0.0108177 2.4750459 0.0881857 -0.1056281 -0.1430162 2.4118613 2 Yb 2.4810967 0.0274405 0.0855513 0.0108177 2.4750459 -0.0881857 -0.1056281 0.1430162 2.4118613 3 Yb 2.4810967 -0.0274405 -0.0855513 -0.0108177 2.4750459 -0.0881857 0.1056281 0.1430162 2.4118613 4 Yb 2.4810967 0.0274405 -0.0855513 0.0108177 2.4750459 0.0881857 0.1056281 -0.1430162 2.4118613 5 Rb 1.2359274 -0.0000000 0.0506495 0.0000000 1.2773315 0.0000000 0.0492209 0.0000000 1.2541242 6 Rb 1.2359274 -0.0000000 0.0506495 0.0000000 1.2773315 0.0000000 0.0492209 0.0000000 1.2541242 7 Rb 1.2359274 -0.0000000 -0.0506495 0.0000000 1.2773315 0.0000000 -0.0492209 0.0000000 1.2541242 8 Rb 1.2359274 -0.0000000 -0.0506495 0.0000000 1.2773315 0.0000000 -0.0492209 0.0000000 1.2541242 9 Br -1.4522363 0.0246134 0.5462438 0.0212823 -0.8738233 -0.0272061 0.5462349 -0.0346932 -1.3855233 10 Br -0.8125517 -0.0000000 -0.0507290 0.0000000 -2.0047308 0.0000000 -0.0195414 0.0000000 -0.8949389 11 Br -0.8125517 -0.0000000 -0.0507290 0.0000000 -2.0047308 0.0000000 -0.0195414 0.0000000 -0.8949389 12 Br -0.8125517 -0.0000000 0.0507290 0.0000000 -2.0047308 0.0000000 0.0195414 0.0000000 -0.8949389 13 Br -1.4522363 0.0246134 0.5462438 0.0212823 -0.8738233 -0.0272061 0.5462349 -0.0346932 -1.3855233 14 Br -1.4522363 0.0246134 -0.5462438 0.0212823 -0.8738233 0.0272061 -0.5462349 0.0346932 -1.3855233 15 Br -0.8125517 -0.0000000 0.0507290 0.0000000 -2.0047308 0.0000000 0.0195414 0.0000000 -0.8949389 16 Br -1.4522363 -0.0246134 -0.5462438 -0.0212823 -0.8738233 -0.0272061 -0.5462349 -0.0346932 -1.3855233 17 Br -1.4522363 -0.0246134 0.5462438 -0.0212823 -0.8738233 0.0272061 0.5462349 0.0346932 -1.3855233 18 Br -1.4522363 -0.0246134 -0.5462438 -0.0212823 -0.8738233 -0.0272061 -0.5462349 -0.0346932 -1.3855233 19 Br -1.4522363 -0.0246134 0.5462438 -0.0212823 -0.8738233 0.0272061 0.5462349 0.0346932 -1.3855233 20 Br -1.4522363 0.0246134 -0.5462438 0.0212823 -0.8738233 0.0272061 -0.5462349 0.0346932 -1.3855233 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yzy) 0.00000001 (yzy) 0.00000001 (yyz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 5 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.48, Number of G-points: 315, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/48) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 48 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 0.799 ( 0.000 0.000 0.000) 0.000 0.944 ( 0.000 0.000 0.000) 0.000 0.968 ( 0.000 0.000 0.000) 0.000 1.117 ( 0.000 0.000 0.000) 0.000 1.123 ( 0.000 0.000 0.000) 0.000 1.144 ( 0.000 0.000 0.000) 0.000 1.179 ( 0.000 0.000 0.000) 0.000 1.253 ( 0.000 0.000 0.000) 0.000 1.303 ( 0.000 0.000 0.000) 0.000 1.307 ( 0.000 0.000 0.000) 0.000 1.324 ( 0.000 0.000 0.000) 0.000 1.438 ( 0.000 0.000 0.000) 0.000 1.468 ( 0.000 0.000 0.000) 0.000 1.516 ( 0.000 0.000 0.000) 0.000 1.522 ( 0.000 0.000 0.000) 0.000 1.547 ( 0.000 0.000 0.000) 0.000 1.569 ( 0.000 0.000 0.000) 0.000 1.578 ( 0.000 0.000 0.000) 0.000 1.614 ( 0.000 0.000 0.000) 0.000 1.645 ( 0.000 0.000 0.000) 0.000 1.672 ( 0.000 0.000 0.000) 0.000 1.706 ( 0.000 0.000 0.000) 0.000 1.740 ( 0.000 0.000 0.000) 0.000 1.760 ( 0.000 0.000 0.000) 0.000 1.805 ( 0.000 0.000 0.000) 0.000 1.916 ( 0.000 0.000 0.000) 0.000 2.068 ( 0.000 0.000 0.000) 0.000 2.119 ( 0.000 0.000 0.000) 0.000 2.145 ( 0.000 0.000 0.000) 0.000 2.167 ( 0.000 0.000 0.000) 0.000 2.222 ( 0.000 0.000 0.000) 0.000 2.331 ( 0.000 0.000 0.000) 0.000 2.404 ( 0.000 0.000 0.000) 0.000 2.407 ( 0.000 0.000 0.000) 0.000 2.439 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 2.524 ( 0.000 0.000 0.000) 0.000 2.539 ( 0.000 0.000 0.000) 0.000 2.719 ( 0.000 0.000 0.000) 0.000 3.189 ( 0.000 0.000 0.000) 0.000 3.225 ( 0.000 0.000 0.000) 0.000 3.230 ( 0.000 0.000 0.000) 0.000 3.271 ( 0.000 0.000 0.000) 0.000 3.297 ( 0.000 0.000 0.000) 0.000 3.463 ( 0.000 0.000 0.000) 0.000 4.098 ( 0.000 0.000 0.000) 0.000 4.110 ( 0.000 0.000 0.000) 0.000 4.156 ( 0.000 0.000 0.000) 0.000 4.489 ( 0.000 0.000 0.000) 0.000 4.489 ( 0.000 0.000 0.000) 0.000 4.499 ( 0.000 0.000 0.000) 0.000 4.505 ( 0.000 0.000 0.000) 0.000 4.620 ( 0.000 0.000 0.000) 0.000 4.637 ( 0.000 0.000 0.000) 0.000 4.798 ( 0.000 0.000 0.000) 0.000 4.836 ( 0.000 0.000 0.000) 0.000 5.008 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/48) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.303 ( 14.074 0.000 0.000) 14.074 0.362 ( 14.853 0.000 0.000) 14.853 0.570 ( 25.059 0.000 0.000) 25.059 0.884 ( 6.399 0.000 0.000) 6.399 0.946 ( -5.964 0.000 0.000) 5.964 0.981 ( -0.574 0.000 0.000) 0.574 0.982 ( 3.443 0.000 0.000) 3.443 1.111 ( -1.955 0.000 0.000) 1.955 1.214 ( 4.722 0.000 0.000) 4.722 1.253 ( -5.227 0.000 0.000) 5.227 1.253 ( -5.441 0.000 0.000) 5.441 1.284 ( -1.913 0.000 0.000) 1.913 1.297 ( -1.437 0.000 0.000) 1.437 1.307 ( 7.147 0.000 0.000) 7.147 1.326 ( -10.558 0.000 0.000) 10.558 1.436 ( -0.756 0.000 0.000) 0.756 1.448 ( 0.511 0.000 0.000) 0.511 1.491 ( -0.798 0.000 0.000) 0.798 1.567 ( -6.938 0.000 0.000) 6.938 1.598 ( 6.098 0.000 0.000) 6.098 1.601 ( -2.196 0.000 0.000) 2.196 1.631 ( 4.011 0.000 0.000) 4.011 1.660 ( 3.505 0.000 0.000) 3.505 1.670 ( -0.649 0.000 0.000) 0.649 1.775 ( 1.137 0.000 0.000) 1.137 1.784 ( 6.346 0.000 0.000) 6.346 1.892 ( 9.296 0.000 0.000) 9.296 1.893 ( 11.344 0.000 0.000) 11.344 2.016 ( 4.073 0.000 0.000) 4.073 2.077 ( 1.029 0.000 0.000) 1.029 2.148 ( 2.562 0.000 0.000) 2.562 2.162 ( -0.558 0.000 0.000) 0.558 2.183 ( 3.561 0.000 0.000) 3.561 2.304 ( -5.913 0.000 0.000) 5.913 2.307 ( 0.476 0.000 0.000) 0.476 2.336 ( 0.503 0.000 0.000) 0.503 2.379 ( -2.294 0.000 0.000) 2.294 2.512 ( -0.914 0.000 0.000) 0.914 2.533 ( -0.365 0.000 0.000) 0.365 2.551 ( 5.263 0.000 0.000) 5.263 2.698 ( -1.880 0.000 0.000) 1.880 2.813 ( -1.532 0.000 0.000) 1.532 3.081 ( -9.495 0.000 0.000) 9.495 3.125 ( -9.004 0.000 0.000) 9.004 3.162 ( -7.168 0.000 0.000) 7.168 3.199 ( -7.952 0.000 0.000) 7.952 3.287 ( 0.312 0.000 0.000) 0.312 3.450 ( -2.131 0.000 0.000) 2.131 4.148 ( 4.216 0.000 0.000) 4.216 4.162 ( 4.333 0.000 0.000) 4.333 4.178 ( 1.798 0.000 0.000) 1.798 4.426 ( -4.532 0.000 0.000) 4.532 4.472 ( -1.567 0.000 0.000) 1.567 4.487 ( -1.588 0.000 0.000) 1.588 4.621 ( 0.112 0.000 0.000) 0.112 4.636 ( -0.101 0.000 0.000) 0.101 4.879 ( 5.999 0.000 0.000) 5.999 4.884 ( 4.222 0.000 0.000) 4.222 5.031 ( 1.888 0.000 0.000) 1.888 5.250 ( -1.718 0.000 0.000) 1.718 ======================= Grid point 2 (3/48) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 12.987 0.000 0.000) 12.987 0.590 ( 7.214 0.000 0.000) 7.214 0.921 ( 3.796 0.000 0.000) 3.796 0.934 ( 3.677 0.000 0.000) 3.677 0.964 ( 0.133 0.000 0.000) 0.133 0.977 ( 0.243 0.000 0.000) 0.243 0.993 ( -5.987 0.000 0.000) 5.987 1.075 ( -0.693 0.000 0.000) 0.693 1.105 ( -7.616 0.000 0.000) 7.616 1.197 ( -5.988 0.000 0.000) 5.988 1.198 ( 5.129 0.000 0.000) 5.129 1.252 ( 7.223 0.000 0.000) 7.223 1.275 ( 0.100 0.000 0.000) 0.100 1.305 ( 1.705 0.000 0.000) 1.705 1.355 ( -6.393 0.000 0.000) 6.393 1.428 ( 2.749 0.000 0.000) 2.749 1.462 ( 2.711 0.000 0.000) 2.711 1.487 ( 0.317 0.000 0.000) 0.317 1.509 ( 2.261 0.000 0.000) 2.261 1.554 ( -2.180 0.000 0.000) 2.180 1.658 ( -0.078 0.000 0.000) 0.078 1.709 ( 2.229 0.000 0.000) 2.229 1.776 ( 6.593 0.000 0.000) 6.593 1.786 ( 5.552 0.000 0.000) 5.552 1.799 ( 4.304 0.000 0.000) 4.304 1.916 ( 5.742 0.000 0.000) 5.742 2.047 ( 1.319 0.000 0.000) 1.319 2.091 ( 6.409 0.000 0.000) 6.409 2.126 ( 2.089 0.000 0.000) 2.089 2.131 ( -2.968 0.000 0.000) 2.968 2.135 ( -5.755 0.000 0.000) 5.755 2.167 ( 14.903 0.000 0.000) 14.903 2.215 ( 3.358 0.000 0.000) 3.358 2.297 ( -2.138 0.000 0.000) 2.138 2.315 ( 5.204 0.000 0.000) 5.204 2.325 ( -1.739 0.000 0.000) 1.739 2.367 ( 2.609 0.000 0.000) 2.609 2.502 ( 0.735 0.000 0.000) 0.735 2.540 ( 1.791 0.000 0.000) 1.791 2.649 ( -2.196 0.000 0.000) 2.196 2.654 ( 3.724 0.000 0.000) 3.724 2.749 ( -4.887 0.000 0.000) 4.887 2.832 ( -12.893 0.000 0.000) 12.893 2.870 ( -14.523 0.000 0.000) 14.523 2.965 ( -9.911 0.000 0.000) 9.911 3.000 ( -9.229 0.000 0.000) 9.229 3.310 ( 1.645 0.000 0.000) 1.645 3.401 ( -2.383 0.000 0.000) 2.383 4.221 ( 2.203 0.000 0.000) 2.203 4.250 ( 4.976 0.000 0.000) 4.976 4.266 ( 5.037 0.000 0.000) 5.037 4.336 ( -3.679 0.000 0.000) 3.679 4.424 ( -2.974 0.000 0.000) 2.974 4.440 ( -2.917 0.000 0.000) 2.917 4.625 ( 0.190 0.000 0.000) 0.190 4.633 ( -0.179 0.000 0.000) 0.179 4.993 ( 5.599 0.000 0.000) 5.599 5.001 ( 4.869 0.000 0.000) 4.869 5.070 ( 1.309 0.000 0.000) 1.309 5.195 ( -3.425 0.000 0.000) 3.425 ======================= Grid point 3 (4/48) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( -9.207 0.000 0.000) 9.207 0.749 ( 9.207 0.000 0.000) 9.207 0.844 ( -10.738 0.000 0.000) 10.738 0.844 ( 10.738 0.000 0.000) 10.738 0.999 ( -2.959 0.000 0.000) 2.959 0.999 ( 2.959 0.000 0.000) 2.959 1.034 ( -4.678 0.000 0.000) 4.678 1.034 ( 4.678 0.000 0.000) 4.678 1.065 ( -5.352 0.000 0.000) 5.352 1.065 ( 5.352 0.000 0.000) 5.352 1.237 ( -4.251 0.000 0.000) 4.251 1.237 ( 4.251 0.000 0.000) 4.251 1.300 ( -1.405 0.000 0.000) 1.405 1.300 ( 1.405 0.000 0.000) 1.405 1.467 ( -1.037 0.000 0.000) 1.037 1.467 ( 1.037 0.000 0.000) 1.037 1.494 ( -0.104 0.000 0.000) 0.104 1.494 ( 0.104 0.000 0.000) 0.104 1.534 ( -0.961 0.000 0.000) 0.961 1.534 ( 0.961 0.000 0.000) 0.961 1.720 ( -7.653 0.000 0.000) 7.653 1.720 ( 7.653 0.000 0.000) 7.653 1.764 ( -2.356 0.000 0.000) 2.356 1.764 ( 2.356 0.000 0.000) 2.356 2.008 ( -8.856 0.000 0.000) 8.856 2.008 ( 8.856 0.000 0.000) 8.856 2.021 ( -4.412 0.000 0.000) 4.412 2.021 ( 4.412 0.000 0.000) 4.412 2.134 ( -2.648 0.000 0.000) 2.648 2.134 ( 2.648 0.000 0.000) 2.648 2.207 ( -5.444 0.000 0.000) 5.444 2.207 ( 5.444 0.000 0.000) 5.444 2.268 ( -1.429 0.000 0.000) 1.429 2.268 ( 1.429 0.000 0.000) 1.429 2.399 ( -1.363 0.000 0.000) 1.363 2.399 ( 1.363 0.000 0.000) 1.363 2.535 ( -16.618 0.000 0.000) 16.618 2.535 ( 16.618 0.000 0.000) 16.618 2.592 ( -8.477 0.000 0.000) 8.477 2.592 ( 8.477 0.000 0.000) 8.477 2.630 ( -3.538 0.000 0.000) 3.538 2.630 ( 3.538 0.000 0.000) 3.538 2.645 ( -0.435 0.000 0.000) 0.435 2.645 ( 0.435 0.000 0.000) 0.435 2.867 ( -2.496 0.000 0.000) 2.496 2.867 ( 2.496 0.000 0.000) 2.496 3.352 ( -2.216 0.000 0.000) 2.216 3.352 ( 2.216 0.000 0.000) 2.216 4.271 ( -2.575 0.000 0.000) 2.575 4.271 ( 2.575 0.000 0.000) 2.575 4.348 ( -4.190 0.000 0.000) 4.190 4.348 ( 4.190 0.000 0.000) 4.190 4.365 ( -4.169 0.000 0.000) 4.169 4.365 ( 4.169 0.000 0.000) 4.169 4.629 ( -0.214 0.000 0.000) 0.214 4.629 ( 0.214 0.000 0.000) 0.214 5.070 ( -1.566 0.000 0.000) 1.566 5.070 ( 1.566 0.000 0.000) 1.566 5.106 ( -4.929 0.000 0.000) 4.929 5.106 ( 4.929 0.000 0.000) 4.929 ======================= Grid point 7 (5/48) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.243 ( 0.000 13.026 0.000) 13.026 0.260 ( 0.000 14.046 0.000) 14.046 0.540 ( 0.000 27.053 0.000) 27.053 0.760 ( 0.000 -4.386 0.000) 4.386 0.891 ( 0.000 -7.328 0.000) 7.328 0.973 ( 0.000 1.449 0.000) 1.449 1.124 ( 0.000 0.041 0.000) 0.041 1.127 ( 0.000 0.333 0.000) 0.333 1.144 ( 0.000 -3.876 0.000) 3.876 1.167 ( 0.000 1.579 0.000) 1.579 1.240 ( 0.000 -1.327 0.000) 1.327 1.268 ( 0.000 1.044 0.000) 1.044 1.352 ( 0.000 3.511 0.000) 3.511 1.428 ( 0.000 -1.072 0.000) 1.072 1.500 ( 0.000 6.064 0.000) 6.064 1.515 ( 0.000 -5.094 0.000) 5.094 1.517 ( 0.000 1.502 0.000) 1.502 1.523 ( 0.000 0.266 0.000) 0.266 1.538 ( 0.000 -0.500 0.000) 0.500 1.576 ( 0.000 12.531 0.000) 12.531 1.586 ( 0.000 -0.753 0.000) 0.753 1.622 ( 0.000 -1.331 0.000) 1.331 1.658 ( 0.000 -1.160 0.000) 1.160 1.694 ( 0.000 5.596 0.000) 5.596 1.695 ( 0.000 -5.540 0.000) 5.540 1.714 ( 0.000 -1.161 0.000) 1.161 1.723 ( 0.000 1.474 0.000) 1.474 1.938 ( 0.000 7.799 0.000) 7.799 1.945 ( 0.000 2.034 0.000) 2.034 2.074 ( 0.000 1.015 0.000) 1.015 2.157 ( 0.000 3.645 0.000) 3.645 2.168 ( 0.000 2.363 0.000) 2.363 2.237 ( 0.000 1.477 0.000) 1.477 2.333 ( 0.000 0.247 0.000) 0.247 2.401 ( 0.000 -0.519 0.000) 0.519 2.402 ( 0.000 -0.057 0.000) 0.057 2.424 ( 0.000 -3.171 0.000) 3.171 2.448 ( 0.000 0.527 0.000) 0.527 2.518 ( 0.000 -2.040 0.000) 2.040 2.549 ( 0.000 2.054 0.000) 2.054 2.637 ( 0.000 1.682 0.000) 1.682 2.707 ( 0.000 -1.283 0.000) 1.283 3.106 ( 0.000 -15.161 0.000) 15.161 3.216 ( 0.000 -9.216 0.000) 9.216 3.227 ( 0.000 0.276 0.000) 0.276 3.261 ( 0.000 0.438 0.000) 0.438 3.261 ( 0.000 -1.172 0.000) 1.172 3.354 ( 0.000 -7.192 0.000) 7.192 4.099 ( 0.000 0.127 0.000) 0.127 4.109 ( 0.000 -0.124 0.000) 0.124 4.210 ( 0.000 5.163 0.000) 5.163 4.490 ( 0.000 -0.025 0.000) 0.025 4.490 ( 0.000 0.100 0.000) 0.100 4.498 ( 0.000 -0.099 0.000) 0.099 4.503 ( 0.000 -0.148 0.000) 0.148 4.556 ( 0.000 -5.643 0.000) 5.643 4.887 ( 0.000 4.304 0.000) 4.304 4.891 ( 0.000 8.905 0.000) 8.905 5.010 ( 0.000 0.044 0.000) 0.044 5.341 ( 0.000 -3.952 0.000) 3.952 ======================= Grid point 8 (6/48) ======================= q-point: ( 0.17 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.430 ( 11.883 6.773 0.000) 13.677 0.459 ( 10.068 10.423 0.000) 14.491 0.745 ( 18.293 17.079 0.000) 25.027 0.839 ( 5.865 -4.650 0.000) 7.485 0.925 ( 1.358 -5.234 0.000) 5.407 0.967 ( -5.981 2.294 0.000) 6.405 0.980 ( 2.232 0.382 0.000) 2.265 1.107 ( -2.391 -1.749 0.000) 2.962 1.166 ( -0.168 -1.323 0.000) 1.333 1.179 ( -3.830 -4.188 0.000) 5.675 1.260 ( -6.150 -4.564 0.000) 7.658 1.310 ( 2.508 2.111 0.000) 3.278 1.320 ( -2.672 2.932 0.000) 3.967 1.337 ( 0.014 1.997 0.000) 1.997 1.428 ( -2.996 5.222 0.000) 6.021 1.440 ( 0.584 -0.911 0.000) 1.082 1.478 ( -1.315 1.648 0.000) 2.109 1.521 ( -3.445 -0.325 0.000) 3.461 1.574 ( -2.024 -1.487 0.000) 2.511 1.579 ( -0.124 4.608 0.000) 4.610 1.618 ( 5.517 3.674 0.000) 6.628 1.651 ( 3.514 5.201 0.000) 6.277 1.670 ( -1.254 0.354 0.000) 1.303 1.721 ( 5.141 3.726 0.000) 6.350 1.774 ( 3.417 0.303 0.000) 3.431 1.784 ( 7.931 0.948 0.000) 7.988 1.858 ( 9.864 -1.931 0.000) 10.051 1.969 ( 4.761 6.911 0.000) 8.392 2.013 ( 4.103 -0.182 0.000) 4.107 2.072 ( -0.457 0.119 0.000) 0.472 2.148 ( 1.340 0.972 0.000) 1.655 2.213 ( -1.637 3.573 0.000) 3.930 2.217 ( 0.735 1.370 0.000) 1.555 2.309 ( -2.657 1.273 0.000) 2.946 2.329 ( 0.038 0.361 0.000) 0.363 2.342 ( -1.594 2.641 0.000) 3.084 2.414 ( -1.504 2.806 0.000) 3.183 2.508 ( 2.248 -0.887 0.000) 2.417 2.513 ( -0.321 -1.940 0.000) 1.966 2.555 ( 2.160 0.786 0.000) 2.299 2.686 ( -1.891 -1.283 0.000) 2.285 2.731 ( 1.790 -5.341 0.000) 5.633 3.098 ( -3.111 -10.530 0.000) 10.980 3.117 ( -10.033 1.149 0.000) 10.098 3.138 ( -6.771 -1.401 0.000) 6.915 3.164 ( -6.586 -4.387 0.000) 7.913 3.182 ( -5.931 -4.117 0.000) 7.220 3.318 ( -3.173 -11.205 0.000) 11.645 4.150 ( 4.227 0.143 0.000) 4.229 4.161 ( 4.317 -0.149 0.000) 4.320 4.229 ( 1.610 4.958 0.000) 5.213 4.441 ( -3.693 1.291 0.000) 3.912 4.473 ( -1.534 0.062 0.000) 1.535 4.486 ( -1.589 -0.184 0.000) 1.600 4.550 ( 2.178 -5.051 0.000) 5.500 4.563 ( 0.522 -5.328 0.000) 5.353 4.929 ( 3.696 3.859 0.000) 5.343 4.951 ( 4.689 7.194 0.000) 8.587 5.035 ( 2.078 0.241 0.000) 2.092 5.286 ( -3.174 0.324 0.000) 3.190 ======================= Grid point 9 (7/48) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 5.260 3.005 0.000) 6.057 0.640 ( 7.385 4.930 0.000) 8.879 0.906 ( 2.096 -2.450 0.000) 3.225 0.929 ( 0.582 -1.451 0.000) 1.563 0.948 ( 0.816 -1.612 0.000) 1.807 0.971 ( -9.525 -1.297 0.000) 9.613 1.031 ( 1.291 -3.500 0.000) 3.731 1.049 ( -6.023 -2.954 0.000) 6.708 1.112 ( 3.530 10.264 0.000) 10.854 1.167 ( 8.291 0.433 0.000) 8.303 1.218 ( 7.553 -1.811 0.000) 7.767 1.274 ( -2.736 1.425 0.000) 3.085 1.338 ( -2.342 1.279 0.000) 2.669 1.343 ( 0.624 2.937 0.000) 3.002 1.377 ( -5.667 2.095 0.000) 6.042 1.423 ( -0.516 6.735 0.000) 6.754 1.476 ( 1.942 -1.433 0.000) 2.414 1.500 ( 1.183 -0.419 0.000) 1.255 1.554 ( 2.097 2.570 0.000) 3.317 1.599 ( 2.155 7.548 0.000) 7.849 1.653 ( -0.139 -0.428 0.000) 0.450 1.775 ( 6.996 0.249 0.000) 7.000 1.808 ( 2.777 8.001 0.000) 8.469 1.813 ( 7.491 2.929 0.000) 8.044 1.841 ( 4.068 5.916 0.000) 7.180 1.906 ( 4.586 0.224 0.000) 4.592 2.031 ( -0.628 -1.787 0.000) 1.894 2.055 ( 6.730 -2.488 0.000) 7.175 2.095 ( -0.608 -2.675 0.000) 2.744 2.135 ( -2.043 0.206 0.000) 2.054 2.136 ( 3.605 -0.606 0.000) 3.656 2.187 ( 3.639 3.648 0.000) 5.152 2.210 ( 3.645 -0.021 0.000) 3.645 2.325 ( 0.294 1.026 0.000) 1.067 2.332 ( -0.545 1.554 0.000) 1.647 2.360 ( 4.272 3.833 0.000) 5.740 2.394 ( 1.038 2.845 0.000) 3.028 2.515 ( 0.626 1.347 0.000) 1.485 2.520 ( 1.563 -2.039 0.000) 2.569 2.635 ( -2.192 -1.428 0.000) 2.616 2.640 ( 3.360 -1.498 0.000) 3.679 2.705 ( -3.931 -3.513 0.000) 5.272 2.866 ( -12.478 2.290 0.000) 12.686 2.876 ( -13.793 0.325 0.000) 13.797 2.957 ( -10.017 -0.855 0.000) 10.054 2.983 ( -8.888 -1.964 0.000) 9.102 3.159 ( 1.478 -15.213 0.000) 15.285 3.255 ( -2.731 -14.326 0.000) 14.584 4.252 ( 4.981 0.160 0.000) 4.984 4.264 ( 5.034 -0.172 0.000) 5.037 4.268 ( 1.916 4.466 0.000) 4.859 4.365 ( -3.131 2.718 0.000) 4.146 4.426 ( -2.957 0.146 0.000) 2.961 4.438 ( -2.913 -0.164 0.000) 2.917 4.573 ( 0.373 -4.918 0.000) 4.932 4.575 ( 0.479 -5.121 0.000) 5.144 5.026 ( 5.142 2.985 0.000) 5.946 5.047 ( 3.716 4.592 0.000) 5.907 5.081 ( 1.792 0.960 0.000) 2.033 5.218 ( -3.516 1.346 0.000) 3.765 ======================= Grid point 10 (8/48) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( -3.646 -1.208 0.000) 3.841 0.712 ( 3.646 -1.208 0.000) 3.841 0.854 ( -3.585 -0.533 0.000) 3.624 0.854 ( 3.585 -0.533 0.000) 3.624 0.958 ( -0.521 -1.951 0.000) 2.019 0.958 ( 0.521 -1.951 0.000) 2.019 1.022 ( -1.805 -1.530 0.000) 2.366 1.022 ( 1.805 -1.530 0.000) 2.366 1.199 ( -4.486 5.256 0.000) 6.910 1.199 ( 4.486 5.256 0.000) 6.910 1.230 ( -4.802 1.438 0.000) 5.013 1.230 ( 4.802 1.438 0.000) 5.013 1.336 ( -0.467 4.058 0.000) 4.085 1.336 ( 0.467 4.058 0.000) 4.085 1.412 ( -2.554 1.709 0.000) 3.073 1.412 ( 2.554 1.709 0.000) 3.073 1.499 ( -0.133 -2.498 0.000) 2.502 1.499 ( 0.133 -2.498 0.000) 2.502 1.627 ( -0.266 5.646 0.000) 5.652 1.627 ( 0.266 5.646 0.000) 5.652 1.724 ( -8.788 0.943 0.000) 8.838 1.724 ( 8.788 0.943 0.000) 8.838 1.843 ( -0.661 10.200 0.000) 10.221 1.843 ( 0.661 10.200 0.000) 10.221 1.999 ( -3.392 -2.748 0.000) 4.365 1.999 ( 3.392 -2.748 0.000) 4.365 2.031 ( -7.854 1.747 0.000) 8.046 2.031 ( 7.854 1.747 0.000) 8.046 2.096 ( -2.545 -2.441 0.000) 3.526 2.096 ( 2.545 -2.441 0.000) 3.526 2.208 ( -4.902 0.145 0.000) 4.905 2.208 ( 4.902 0.145 0.000) 4.905 2.275 ( -2.391 0.408 0.000) 2.426 2.275 ( 2.391 0.408 0.000) 2.426 2.423 ( -0.630 2.471 0.000) 2.550 2.423 ( 0.630 2.471 0.000) 2.550 2.531 ( -13.588 -0.256 0.000) 13.590 2.531 ( 13.588 -0.256 0.000) 13.590 2.574 ( -2.272 -1.406 0.000) 2.672 2.574 ( 2.272 -1.406 0.000) 2.672 2.622 ( -1.076 -1.047 0.000) 1.502 2.622 ( 1.076 -1.047 0.000) 1.502 2.671 ( -1.473 2.133 0.000) 2.592 2.671 ( 1.473 2.133 0.000) 2.592 2.853 ( -2.281 -1.436 0.000) 2.696 2.853 ( 2.281 -1.436 0.000) 2.696 3.201 ( -2.349 -15.206 0.000) 15.386 3.201 ( 2.349 -15.206 0.000) 15.386 4.310 ( -2.162 3.722 0.000) 4.304 4.310 ( 2.162 3.722 0.000) 4.304 4.350 ( -4.174 0.180 0.000) 4.178 4.350 ( 4.174 0.180 0.000) 4.178 4.363 ( -4.168 -0.157 0.000) 4.171 4.363 ( 4.168 -0.157 0.000) 4.171 4.578 ( -0.065 -4.839 0.000) 4.839 4.578 ( 0.065 -4.839 0.000) 4.839 5.095 ( -0.718 2.404 0.000) 2.509 5.095 ( 0.718 2.404 0.000) 2.509 5.132 ( -4.637 2.119 0.000) 5.098 5.132 ( 4.637 2.119 0.000) 5.098 ======================= Grid point 14 (9/48) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( 0.000 11.232 0.000) 11.232 0.504 ( 0.000 12.827 0.000) 12.827 0.644 ( 0.000 -8.283 0.000) 8.283 0.720 ( 0.000 -10.740 0.000) 10.740 0.912 ( 0.000 11.354 0.000) 11.354 1.049 ( 0.000 -6.161 0.000) 6.161 1.083 ( 0.000 11.988 0.000) 11.988 1.123 ( 0.000 -0.088 0.000) 0.088 1.124 ( 0.000 -0.250 0.000) 0.250 1.199 ( 0.000 2.619 0.000) 2.619 1.208 ( 0.000 -2.206 0.000) 2.206 1.327 ( 0.000 4.412 0.000) 4.412 1.360 ( 0.000 -11.806 0.000) 11.806 1.395 ( 0.000 -2.698 0.000) 2.698 1.419 ( 0.000 3.816 0.000) 3.816 1.488 ( 0.000 -3.409 0.000) 3.409 1.542 ( 0.000 1.955 0.000) 1.955 1.550 ( 0.000 1.711 0.000) 1.711 1.562 ( 0.000 1.947 0.000) 1.947 1.571 ( 0.000 -0.664 0.000) 0.664 1.603 ( 0.000 -3.619 0.000) 3.619 1.614 ( 0.000 0.198 0.000) 0.198 1.625 ( 0.000 -3.340 0.000) 3.340 1.631 ( 0.000 -1.496 0.000) 1.496 1.747 ( 0.000 0.968 0.000) 0.968 1.750 ( 0.000 0.877 0.000) 0.877 1.915 ( 0.000 9.846 0.000) 9.846 1.968 ( 0.000 0.289 0.000) 0.289 2.156 ( 0.000 12.523 0.000) 12.523 2.166 ( 0.000 12.144 0.000) 12.144 2.215 ( 0.000 2.180 0.000) 2.180 2.220 ( 0.000 2.166 0.000) 2.166 2.258 ( 0.000 -0.105 0.000) 0.105 2.346 ( 0.000 1.817 0.000) 1.817 2.347 ( 0.000 -5.727 0.000) 5.727 2.399 ( 0.000 -1.367 0.000) 1.367 2.419 ( 0.000 4.710 0.000) 4.710 2.447 ( 0.000 -0.096 0.000) 0.096 2.474 ( 0.000 -2.487 0.000) 2.487 2.570 ( 0.000 -2.134 0.000) 2.134 2.678 ( 0.000 -1.399 0.000) 1.399 2.701 ( 0.000 6.691 0.000) 6.691 2.767 ( 0.000 -17.535 0.000) 17.535 2.929 ( 0.000 -17.639 0.000) 17.639 3.235 ( 0.000 0.532 0.000) 0.532 3.246 ( 0.000 -0.712 0.000) 0.712 3.273 ( 0.000 0.881 0.000) 0.881 3.293 ( 0.000 -1.529 0.000) 1.529 4.102 ( 0.000 0.204 0.000) 0.204 4.106 ( 0.000 -0.202 0.000) 0.202 4.318 ( 0.000 6.427 0.000) 6.427 4.437 ( 0.000 -6.417 0.000) 6.417 4.492 ( 0.000 0.161 0.000) 0.161 4.495 ( 0.000 -0.160 0.000) 0.160 4.497 ( 0.000 -0.007 0.000) 0.007 4.500 ( 0.000 -0.212 0.000) 0.212 4.960 ( 0.000 3.317 0.000) 3.317 5.001 ( 0.000 -1.268 0.000) 1.268 5.072 ( 0.000 10.109 0.000) 10.109 5.235 ( 0.000 -7.601 0.000) 7.601 ======================= Grid point 15 (10/48) ======================= q-point: ( 0.17 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( 7.996 8.656 0.000) 11.784 0.638 ( 8.518 9.549 0.000) 12.796 0.726 ( 6.059 -7.556 0.000) 9.685 0.800 ( 5.537 -8.034 0.000) 9.757 0.971 ( 3.827 4.144 0.000) 5.640 1.025 ( -5.463 3.941 0.000) 6.736 1.042 ( -2.345 -3.802 0.000) 4.467 1.073 ( 0.906 8.800 0.000) 8.847 1.102 ( -4.293 -4.326 0.000) 6.095 1.159 ( -2.406 -2.147 0.000) 3.225 1.226 ( 0.572 4.569 0.000) 4.605 1.338 ( 3.058 -2.646 0.000) 4.044 1.359 ( 1.848 2.953 0.000) 3.484 1.374 ( -3.133 2.058 0.000) 3.749 1.413 ( 0.561 -2.032 0.000) 2.108 1.423 ( -4.248 -2.690 0.000) 5.028 1.478 ( -0.794 0.062 0.000) 0.797 1.520 ( -1.146 -4.127 0.000) 4.283 1.545 ( 1.632 2.316 0.000) 2.833 1.579 ( 3.781 -1.336 0.000) 4.010 1.662 ( 5.676 2.423 0.000) 6.171 1.689 ( -1.713 1.481 0.000) 2.265 1.713 ( 3.329 -2.531 0.000) 4.182 1.718 ( 0.449 -1.730 0.000) 1.787 1.826 ( 10.907 1.409 0.000) 10.998 1.838 ( 10.120 -0.479 0.000) 10.131 1.947 ( 3.348 9.364 0.000) 9.944 2.008 ( 2.909 -0.748 0.000) 3.004 2.128 ( -3.097 6.410 0.000) 7.119 2.170 ( 1.033 12.262 0.000) 12.305 2.192 ( -2.243 0.257 0.000) 2.257 2.223 ( 0.004 6.712 0.000) 6.712 2.258 ( -0.173 0.897 0.000) 0.913 2.334 ( -0.664 1.321 0.000) 1.479 2.347 ( 2.115 0.666 0.000) 2.218 2.394 ( -0.544 -0.256 0.000) 0.601 2.431 ( -1.010 0.664 0.000) 1.208 2.483 ( 0.366 -1.868 0.000) 1.903 2.490 ( 4.537 0.738 0.000) 4.596 2.571 ( 0.213 -0.540 0.000) 0.580 2.658 ( -1.852 -1.294 0.000) 2.259 2.699 ( -0.577 3.844 0.000) 3.887 2.768 ( 0.259 -18.776 0.000) 18.778 2.908 ( -2.281 -17.104 0.000) 17.255 3.142 ( -8.325 0.637 0.000) 8.349 3.155 ( -8.101 -0.872 0.000) 8.148 3.166 ( -8.997 1.809 0.000) 9.177 3.203 ( -7.843 -2.696 0.000) 8.293 4.153 ( 4.251 0.228 0.000) 4.258 4.158 ( 4.282 -0.228 0.000) 4.288 4.334 ( 1.242 6.184 0.000) 6.308 4.446 ( 0.598 -5.630 0.000) 5.661 4.464 ( -2.185 1.244 0.000) 2.514 4.481 ( -1.517 -0.044 0.000) 1.518 4.485 ( -1.275 -0.727 0.000) 1.468 4.491 ( -0.289 -1.989 0.000) 2.010 4.995 ( 3.096 2.991 0.000) 4.305 5.031 ( 2.544 -0.972 0.000) 2.723 5.102 ( 2.259 8.466 0.000) 8.762 5.234 ( -0.370 -5.567 0.000) 5.580 ======================= Grid point 16 (11/48) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 2.450 5.872 0.000) 6.363 0.749 ( 1.479 6.707 0.000) 6.868 0.814 ( 1.131 -6.440 0.000) 6.539 0.869 ( -1.998 -5.956 0.000) 6.282 0.941 ( -1.993 0.340 0.000) 2.022 0.958 ( -0.388 1.856 0.000) 1.896 0.974 ( -0.635 -2.821 0.000) 2.892 1.000 ( -3.214 -2.572 0.000) 4.116 1.143 ( 3.668 0.813 0.000) 3.757 1.169 ( 3.207 -1.831 0.000) 3.693 1.301 ( -3.517 1.730 0.000) 3.920 1.333 ( -3.913 -1.474 0.000) 4.182 1.375 ( 6.006 7.516 0.000) 9.621 1.383 ( -0.086 1.372 0.000) 1.374 1.404 ( 4.962 4.285 0.000) 6.556 1.421 ( 0.387 -2.490 0.000) 2.520 1.474 ( -0.067 1.087 0.000) 1.089 1.572 ( 6.054 -2.957 0.000) 6.737 1.589 ( 0.977 6.113 0.000) 6.191 1.654 ( 1.549 -1.159 0.000) 1.935 1.667 ( 0.538 2.974 0.000) 3.023 1.764 ( 4.625 -7.122 0.000) 8.492 1.801 ( 6.514 2.315 0.000) 6.913 1.838 ( 9.738 -0.706 0.000) 9.764 2.001 ( -2.139 0.895 0.000) 2.319 2.030 ( 0.031 -0.215 0.000) 0.217 2.033 ( 6.579 3.195 0.000) 7.314 2.040 ( 7.155 0.679 0.000) 7.187 2.085 ( -0.436 7.709 0.000) 7.721 2.139 ( 0.837 -0.163 0.000) 0.852 2.183 ( -0.988 7.646 0.000) 7.710 2.256 ( 0.283 1.433 0.000) 1.461 2.263 ( 2.989 9.996 0.000) 10.433 2.329 ( 0.603 2.960 0.000) 3.021 2.389 ( 1.216 2.031 0.000) 2.367 2.414 ( 3.476 0.156 0.000) 3.480 2.429 ( 1.698 1.213 0.000) 2.087 2.488 ( 0.446 -1.274 0.000) 1.350 2.548 ( 0.685 2.378 0.000) 2.474 2.601 ( -0.160 -2.351 0.000) 2.357 2.615 ( 0.601 -0.082 0.000) 0.607 2.660 ( -3.381 0.425 0.000) 3.408 2.771 ( -1.451 -17.140 0.000) 17.202 2.813 ( -7.145 -12.446 0.000) 14.351 2.928 ( -9.531 -0.943 0.000) 9.577 2.942 ( -10.544 -1.782 0.000) 10.693 2.954 ( -9.327 1.417 0.000) 9.434 3.020 ( -7.892 -6.928 0.000) 10.501 4.255 ( 4.995 0.257 0.000) 5.002 4.260 ( 5.018 -0.263 0.000) 5.025 4.362 ( 1.280 5.538 0.000) 5.683 4.420 ( -1.772 3.205 0.000) 3.663 4.428 ( -2.674 -0.111 0.000) 2.677 4.434 ( -2.860 -0.147 0.000) 2.863 4.472 ( 0.408 -5.610 0.000) 5.625 4.486 ( -0.188 -4.270 0.000) 4.274 5.076 ( 4.184 2.008 0.000) 4.640 5.093 ( 2.940 0.064 0.000) 2.941 5.141 ( 1.085 5.135 0.000) 5.249 5.212 ( -1.773 -2.256 0.000) 2.869 ======================= Grid point 17 (12/48) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( -1.995 3.012 0.000) 3.613 0.731 ( 1.995 3.012 0.000) 3.613 0.804 ( -0.235 -4.357 0.000) 4.364 0.804 ( 0.235 -4.357 0.000) 4.364 0.952 ( -0.695 1.310 0.000) 1.483 0.952 ( 0.695 1.310 0.000) 1.483 0.988 ( -0.117 -2.193 0.000) 2.196 0.988 ( 0.117 -2.193 0.000) 2.196 1.221 ( -3.953 1.200 0.000) 4.132 1.221 ( 3.953 1.200 0.000) 4.132 1.246 ( -4.042 -1.040 0.000) 4.173 1.246 ( 4.042 -1.040 0.000) 4.173 1.384 ( -0.332 2.383 0.000) 2.406 1.384 ( 0.332 2.383 0.000) 2.406 1.435 ( -0.926 -2.993 0.000) 3.133 1.435 ( 0.926 -2.993 0.000) 3.133 1.569 ( -3.208 8.317 0.000) 8.915 1.569 ( 3.208 8.317 0.000) 8.915 1.655 ( -1.215 -1.600 0.000) 2.009 1.655 ( 1.215 -1.600 0.000) 2.009 1.772 ( -8.149 4.665 0.000) 9.390 1.772 ( 8.149 4.665 0.000) 9.390 1.891 ( -5.945 -7.285 0.000) 9.403 1.891 ( 5.945 -7.285 0.000) 9.403 2.055 ( -6.021 2.655 0.000) 6.580 2.055 ( 6.021 2.655 0.000) 6.580 2.075 ( -3.501 -0.221 0.000) 3.508 2.075 ( 3.501 -0.221 0.000) 3.508 2.116 ( -2.289 10.408 0.000) 10.657 2.116 ( 2.289 10.408 0.000) 10.657 2.203 ( -4.333 -1.411 0.000) 4.557 2.203 ( 4.333 -1.411 0.000) 4.557 2.328 ( -2.283 9.200 0.000) 9.479 2.328 ( 2.283 9.200 0.000) 9.479 2.464 ( -0.547 0.496 0.000) 0.738 2.464 ( 0.547 0.496 0.000) 0.738 2.531 ( -8.504 0.336 0.000) 8.510 2.531 ( 8.504 0.336 0.000) 8.510 2.549 ( -3.694 -1.297 0.000) 3.915 2.549 ( 3.694 -1.297 0.000) 3.915 2.599 ( -0.863 -0.701 0.000) 1.112 2.599 ( 0.863 -0.701 0.000) 1.112 2.673 ( -1.640 -5.054 0.000) 5.314 2.673 ( 1.640 -5.054 0.000) 5.314 2.824 ( -1.963 -0.904 0.000) 2.162 2.824 ( 1.963 -0.904 0.000) 2.162 2.899 ( -3.664 -12.684 0.000) 13.202 2.899 ( 3.664 -12.684 0.000) 13.202 4.353 ( -4.104 0.291 0.000) 4.114 4.353 ( 4.104 0.291 0.000) 4.114 4.358 ( -4.070 -0.225 0.000) 4.076 4.358 ( 4.070 -0.225 0.000) 4.076 4.390 ( -1.067 4.646 0.000) 4.767 4.390 ( 1.067 4.646 0.000) 4.767 4.481 ( -0.313 -5.393 0.000) 5.403 4.481 ( 0.313 -5.393 0.000) 5.403 5.140 ( -1.266 2.095 0.000) 2.448 5.140 ( 1.266 2.095 0.000) 2.448 5.158 ( -3.352 0.302 0.000) 3.365 5.158 ( 3.352 0.302 0.000) 3.365 ======================= Grid point 35 (13/48) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.244 ( 0.000 0.000 12.959) 12.959 0.321 ( 0.000 0.000 15.932) 15.932 0.440 ( 0.000 0.000 21.269) 21.269 0.873 ( 0.000 0.000 6.588) 6.588 0.956 ( 0.000 0.000 1.385) 1.385 1.046 ( 0.000 0.000 7.187) 7.187 1.063 ( 0.000 0.000 -3.771) 3.771 1.133 ( 0.000 0.000 -1.811) 1.811 1.143 ( 0.000 0.000 -1.852) 1.852 1.153 ( 0.000 0.000 -5.818) 5.818 1.196 ( 0.000 0.000 2.589) 2.589 1.239 ( 0.000 0.000 -5.398) 5.398 1.245 ( 0.000 0.000 -6.724) 6.724 1.354 ( 0.000 0.000 3.869) 3.869 1.389 ( 0.000 0.000 -6.852) 6.852 1.443 ( 0.000 0.000 -2.519) 2.519 1.470 ( 0.000 0.000 -3.777) 3.777 1.494 ( 0.000 0.000 0.757) 0.757 1.517 ( 0.000 0.000 0.269) 0.269 1.583 ( 0.000 0.000 1.191) 1.191 1.661 ( 0.000 0.000 -3.265) 3.265 1.691 ( 0.000 0.000 4.747) 4.747 1.738 ( 0.000 0.000 7.562) 7.562 1.747 ( 0.000 0.000 12.411) 12.411 1.747 ( 0.000 0.000 -1.265) 1.265 1.773 ( 0.000 0.000 5.955) 5.955 1.789 ( 0.000 0.000 3.831) 3.831 1.813 ( 0.000 0.000 0.927) 0.927 2.048 ( 0.000 0.000 0.232) 0.232 2.104 ( 0.000 0.000 3.513) 3.513 2.130 ( 0.000 0.000 1.185) 1.185 2.176 ( 0.000 0.000 0.931) 0.931 2.233 ( 0.000 0.000 0.826) 0.826 2.234 ( 0.000 0.000 1.494) 1.494 2.338 ( 0.000 0.000 -4.994) 4.994 2.382 ( 0.000 0.000 4.295) 4.295 2.388 ( 0.000 0.000 -1.699) 1.699 2.487 ( 0.000 0.000 2.887) 2.887 2.518 ( 0.000 0.000 -0.582) 0.582 2.530 ( 0.000 0.000 -0.921) 0.921 2.707 ( 0.000 0.000 -1.204) 1.204 2.716 ( 0.000 0.000 -0.291) 0.291 3.119 ( 0.000 0.000 -7.204) 7.204 3.138 ( 0.000 0.000 -8.759) 8.759 3.206 ( 0.000 0.000 -8.204) 8.204 3.225 ( 0.000 0.000 -4.995) 4.995 3.346 ( 0.000 0.000 0.178) 0.178 3.443 ( 0.000 0.000 -1.734) 1.734 4.138 ( 0.000 0.000 3.880) 3.880 4.150 ( 0.000 0.000 3.850) 3.850 4.172 ( 0.000 0.000 1.520) 1.520 4.438 ( 0.000 0.000 -4.392) 4.392 4.477 ( 0.000 0.000 -1.242) 1.242 4.487 ( 0.000 0.000 -1.194) 1.194 4.620 ( 0.000 0.000 0.074) 0.074 4.636 ( 0.000 0.000 -0.104) 0.104 4.862 ( 0.000 0.000 5.549) 5.549 4.866 ( 0.000 0.000 3.059) 3.059 5.024 ( 0.000 0.000 1.524) 1.524 5.204 ( 0.000 0.000 -1.330) 1.330 ======================= Grid point 36 (14/48) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.342 ( 10.326 0.000 3.664) 10.957 0.379 ( 10.371 0.000 7.336) 12.704 0.723 ( 13.786 0.000 10.096) 17.087 0.912 ( -4.202 0.000 -2.240) 4.762 0.932 ( 4.705 0.000 5.019) 6.879 1.034 ( 3.298 0.000 1.804) 3.759 1.037 ( -1.358 0.000 4.540) 4.738 1.095 ( -1.668 0.000 -0.800) 1.850 1.161 ( -2.064 0.000 -5.774) 6.131 1.174 ( 0.543 0.000 -1.629) 1.717 1.186 ( -3.608 0.000 -5.186) 6.317 1.230 ( 0.440 0.000 -4.520) 4.541 1.302 ( 2.815 0.000 -0.964) 2.975 1.322 ( -1.667 0.000 3.226) 3.631 1.382 ( -4.035 0.000 2.135) 4.565 1.416 ( 2.205 0.000 -3.455) 4.099 1.442 ( -2.127 0.000 0.791) 2.270 1.487 ( 1.053 0.000 -2.830) 3.020 1.514 ( 1.869 0.000 -1.531) 2.416 1.532 ( -1.947 0.000 -3.225) 3.767 1.576 ( -1.346 0.000 -2.599) 2.927 1.633 ( -7.198 0.000 2.923) 7.768 1.706 ( -1.634 0.000 3.198) 3.592 1.725 ( -0.162 0.000 1.899) 1.906 1.764 ( 1.193 0.000 -1.160) 1.664 1.865 ( 6.903 0.000 6.468) 9.459 1.918 ( 7.456 0.000 2.400) 7.833 1.985 ( 10.911 0.000 8.407) 13.774 2.074 ( 2.926 0.000 0.861) 3.050 2.123 ( -0.495 0.000 -1.068) 1.177 2.156 ( 0.982 0.000 7.649) 7.711 2.190 ( 3.141 0.000 1.283) 3.393 2.209 ( 3.504 0.000 3.901) 5.244 2.269 ( 1.193 0.000 -0.056) 1.195 2.339 ( -2.836 0.000 1.548) 3.231 2.366 ( -1.978 0.000 -1.320) 2.378 2.412 ( -1.708 0.000 5.557) 5.814 2.474 ( 4.047 0.000 -4.123) 5.778 2.512 ( -0.173 0.000 0.200) 0.265 2.551 ( 2.270 0.000 -0.354) 2.297 2.685 ( -1.595 0.000 -1.076) 1.924 2.793 ( 3.034 0.000 -1.901) 3.581 2.871 ( -13.995 0.000 -13.653) 19.551 2.934 ( -14.545 0.000 -12.810) 19.382 3.227 ( -0.586 0.000 2.400) 2.470 3.309 ( -0.327 0.000 1.416) 1.453 3.327 ( -0.501 0.000 3.595) 3.630 3.439 ( -1.291 0.000 -1.296) 1.829 4.137 ( 1.031 0.000 0.083) 1.034 4.183 ( 3.197 0.000 2.304) 3.941 4.219 ( 3.251 0.000 3.116) 4.503 4.375 ( -3.915 0.000 -3.737) 5.412 4.490 ( -0.385 0.000 0.422) 0.571 4.505 ( -0.399 0.000 0.533) 0.666 4.622 ( 0.129 0.000 0.074) 0.148 4.635 ( -0.085 0.000 -0.087) 0.122 4.889 ( 2.193 0.000 0.636) 2.284 4.905 ( 3.632 0.000 2.594) 4.463 5.034 ( 0.821 0.000 0.266) 0.863 5.185 ( -1.879 0.000 -4.746) 5.104 ======================= Grid point 37 (15/48) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 8.020 0.000 -1.845) 8.230 0.617 ( 11.534 0.000 2.899) 11.893 0.832 ( 3.510 0.000 -4.930) 6.052 0.925 ( -8.801 0.000 -4.839) 10.044 0.983 ( 3.137 0.000 -0.502) 3.177 0.984 ( 0.411 0.000 3.439) 3.464 1.034 ( -2.677 0.000 3.490) 4.398 1.069 ( -2.562 0.000 -2.392) 3.505 1.084 ( -3.920 0.000 -1.161) 4.088 1.170 ( 1.688 0.000 -1.365) 2.170 1.203 ( -4.825 0.000 -0.989) 4.925 1.268 ( 1.194 0.000 -0.808) 1.441 1.270 ( 9.275 0.000 3.871) 10.050 1.329 ( 0.671 0.000 2.046) 2.153 1.383 ( -5.338 0.000 1.567) 5.563 1.413 ( 1.205 0.000 -2.800) 3.048 1.437 ( 2.619 0.000 -2.465) 3.597 1.491 ( -0.113 0.000 0.629) 0.639 1.503 ( 2.865 0.000 0.764) 2.965 1.547 ( 0.248 0.000 0.462) 0.525 1.616 ( 6.503 0.000 -8.093) 10.382 1.672 ( 0.705 0.000 0.160) 0.723 1.699 ( 6.493 0.000 -5.552) 8.543 1.748 ( 2.603 0.000 -1.721) 3.121 1.783 ( 0.514 0.000 -1.362) 1.456 1.959 ( -0.365 0.000 3.004) 3.026 2.023 ( 3.480 0.000 0.648) 3.540 2.049 ( -4.518 0.000 -7.464) 8.725 2.113 ( -0.553 0.000 -1.904) 1.983 2.156 ( -4.438 0.000 2.361) 5.027 2.184 ( 4.602 0.000 2.143) 5.076 2.203 ( 1.897 0.000 6.090) 6.379 2.247 ( -0.311 0.000 -3.528) 3.542 2.313 ( -2.104 0.000 0.397) 2.141 2.337 ( 5.217 0.000 4.434) 6.847 2.388 ( 1.134 0.000 4.605) 4.743 2.399 ( 1.983 0.000 3.374) 3.914 2.531 ( 2.639 0.000 -1.218) 2.907 2.563 ( 5.019 0.000 4.762) 6.918 2.587 ( -8.920 0.000 -8.662) 12.433 2.631 ( -0.167 0.000 -5.100) 5.103 2.643 ( -1.307 0.000 -1.969) 2.364 2.664 ( -5.480 0.000 -4.381) 7.016 2.850 ( 3.513 0.000 2.072) 4.078 3.108 ( -10.076 0.000 11.614) 15.376 3.230 ( -8.639 0.000 11.475) 14.363 3.317 ( 1.098 0.000 0.655) 1.279 3.395 ( -2.280 0.000 -0.624) 2.364 4.181 ( 2.659 0.000 -2.428) 3.601 4.276 ( 5.144 0.000 1.101) 5.260 4.294 ( 1.402 0.000 0.757) 1.593 4.301 ( -0.616 0.000 -0.611) 0.868 4.455 ( -2.734 0.000 2.207) 3.513 4.465 ( -3.078 0.000 2.172) 3.767 4.625 ( 0.173 0.000 0.068) 0.186 4.633 ( -0.155 0.000 -0.043) 0.161 4.954 ( 3.806 0.000 -3.833) 5.401 4.987 ( 3.554 0.000 -1.338) 3.798 5.050 ( 0.424 0.000 -2.032) 2.076 5.127 ( -3.546 0.000 -6.708) 7.588 ======================= Grid point 38 (16/48) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( -8.353 0.000 -2.676) 8.771 0.719 ( 8.353 0.000 -2.676) 8.771 0.851 ( -10.351 0.000 0.637) 10.371 0.851 ( 10.351 0.000 0.637) 10.371 0.960 ( -6.694 0.000 -6.280) 9.178 0.960 ( 6.694 0.000 -6.280) 9.178 1.031 ( -2.748 0.000 3.313) 4.304 1.031 ( 2.748 0.000 3.313) 4.304 1.079 ( -5.299 0.000 -0.032) 5.299 1.079 ( 5.299 0.000 -0.032) 5.299 1.260 ( -5.425 0.000 2.564) 6.001 1.260 ( 5.425 0.000 2.564) 6.001 1.310 ( -1.973 0.000 0.923) 2.178 1.310 ( 1.973 0.000 0.923) 2.178 1.402 ( -3.039 0.000 -5.010) 5.860 1.402 ( 3.039 0.000 -5.010) 5.860 1.483 ( -0.963 0.000 -0.955) 1.356 1.483 ( 0.963 0.000 -0.955) 1.356 1.582 ( -1.093 0.000 3.823) 3.977 1.582 ( 1.093 0.000 3.823) 3.977 1.730 ( -7.492 0.000 0.061) 7.492 1.730 ( 7.492 0.000 0.061) 7.492 1.739 ( -3.720 0.000 -3.256) 4.944 1.739 ( 3.720 0.000 -3.256) 4.944 1.890 ( -8.981 0.000 -10.562) 13.864 1.890 ( 8.981 0.000 -10.562) 13.864 1.973 ( -6.945 0.000 -7.331) 10.098 1.973 ( 6.945 0.000 -7.331) 10.098 2.103 ( -2.534 0.000 1.186) 2.798 2.103 ( 2.534 0.000 1.186) 2.798 2.244 ( -1.430 0.000 2.235) 2.653 2.244 ( 1.430 0.000 2.235) 2.653 2.261 ( -2.854 0.000 -0.218) 2.862 2.261 ( 2.854 0.000 -0.218) 2.862 2.400 ( -1.556 0.000 0.572) 1.657 2.400 ( 1.556 0.000 0.572) 1.657 2.410 ( -4.258 0.000 -4.195) 5.978 2.410 ( 4.258 0.000 -4.195) 5.978 2.555 ( -0.492 0.000 -3.533) 3.567 2.555 ( 0.492 0.000 -3.533) 3.567 2.668 ( -1.333 0.000 -0.005) 1.333 2.668 ( 1.333 0.000 -0.005) 1.333 2.838 ( -14.530 0.000 15.302) 21.101 2.838 ( 14.530 0.000 15.302) 21.101 3.007 ( -10.822 0.000 11.880) 16.070 3.007 ( 10.822 0.000 11.880) 16.070 3.350 ( -1.907 0.000 -0.160) 1.913 3.350 ( 1.907 0.000 -0.160) 1.913 4.237 ( -2.661 0.000 -2.679) 3.776 4.237 ( 2.661 0.000 -2.679) 3.776 4.382 ( -4.651 0.000 1.745) 4.968 4.382 ( 4.651 0.000 1.745) 4.968 4.383 ( -3.962 0.000 2.749) 4.823 4.383 ( 3.962 0.000 2.749) 4.823 4.629 ( -0.186 0.000 0.016) 0.187 4.629 ( 0.186 0.000 0.016) 0.187 5.041 ( -1.429 0.000 -2.935) 3.264 5.041 ( 1.429 0.000 -2.935) 3.264 5.042 ( -4.294 0.000 -6.562) 7.842 5.042 ( 4.294 0.000 -6.562) 7.842 ======================= Grid point 42 (17/48) ======================= q-point: ( 0.00 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( 0.000 8.906 7.633) 11.730 0.412 ( 0.000 8.686 12.213) 14.987 0.674 ( 0.000 19.372 13.006) 23.333 0.824 ( 0.000 -5.025 5.026) 7.107 0.936 ( 0.000 -4.710 3.400) 5.809 0.973 ( 0.000 -0.848 0.864) 1.211 1.078 ( 0.000 -4.006 -4.391) 5.943 1.088 ( 0.000 0.101 -0.734) 0.741 1.131 ( 0.000 -1.270 -3.965) 4.164 1.197 ( 0.000 2.731 0.229) 2.741 1.210 ( 0.000 1.100 1.866) 2.166 1.211 ( 0.000 -0.121 -5.442) 5.444 1.339 ( 0.000 4.674 -1.836) 5.022 1.381 ( 0.000 -0.727 -6.415) 6.456 1.419 ( 0.000 2.843 -1.773) 3.351 1.448 ( 0.000 0.940 -1.472) 1.747 1.496 ( 0.000 1.568 -3.477) 3.814 1.562 ( 0.000 1.786 1.422) 2.283 1.577 ( 0.000 4.383 1.177) 4.539 1.577 ( 0.000 3.269 1.367) 3.544 1.629 ( 0.000 -2.448 1.594) 2.921 1.656 ( 0.000 1.017 1.222) 1.590 1.711 ( 0.000 -1.987 0.670) 2.097 1.713 ( 0.000 -0.121 6.432) 6.433 1.752 ( 0.000 -0.865 6.156) 6.217 1.757 ( 0.000 0.073 5.530) 5.530 1.773 ( 0.000 0.386 7.679) 7.689 1.922 ( 0.000 8.990 0.835) 9.028 2.038 ( 0.000 1.130 2.551) 2.790 2.105 ( 0.000 0.338 3.026) 3.044 2.165 ( 0.000 3.222 0.704) 3.298 2.188 ( 0.000 1.271 2.714) 2.997 2.250 ( 0.000 1.487 1.034) 1.811 2.335 ( 0.000 0.331 -4.257) 4.270 2.340 ( 0.000 2.792 -3.058) 4.140 2.402 ( 0.000 4.099 2.711) 4.915 2.409 ( 0.000 1.901 -1.393) 2.357 2.474 ( 0.000 -1.560 2.511) 2.956 2.489 ( 0.000 -2.107 -1.587) 2.638 2.518 ( 0.000 -1.898 -0.188) 1.907 2.666 ( 0.000 -2.719 0.418) 2.751 2.698 ( 0.000 -0.899 -0.875) 1.255 3.133 ( 0.000 -4.134 -3.705) 5.551 3.139 ( 0.000 -0.039 -8.704) 8.704 3.174 ( 0.000 -7.421 -5.177) 9.048 3.192 ( 0.000 -5.788 -3.228) 6.627 3.215 ( 0.000 -3.682 -4.242) 5.616 3.315 ( 0.000 -10.155 -3.380) 10.703 4.139 ( 0.000 0.114 3.870) 3.871 4.148 ( 0.000 -0.139 3.832) 3.834 4.224 ( 0.000 5.040 1.385) 5.227 4.451 ( 0.000 1.088 -3.485) 3.651 4.478 ( 0.000 0.099 -1.235) 1.239 4.487 ( 0.000 -0.094 -1.193) 1.197 4.545 ( 0.000 -4.532 2.371) 5.115 4.561 ( 0.000 -5.478 0.454) 5.497 4.912 ( 0.000 4.023 2.617) 4.799 4.937 ( 0.000 7.392 4.173) 8.488 5.027 ( 0.000 0.126 1.615) 1.620 5.270 ( 0.000 1.294 -4.473) 4.656 ======================= Grid point 43 (18/48) ======================= q-point: ( 0.17 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( 8.479 7.825 2.776) 11.867 0.503 ( 6.244 9.359 3.173) 11.689 0.842 ( 7.544 7.144 6.093) 12.044 0.885 ( 5.021 -1.880 4.794) 7.192 0.925 ( 0.441 0.912 -1.347) 1.685 0.965 ( -1.568 -2.103 1.504) 3.024 1.030 ( 2.191 -2.049 1.818) 3.508 1.087 ( -0.418 -3.376 -3.050) 4.569 1.124 ( -2.986 -1.473 -0.001) 3.330 1.153 ( -2.290 2.035 -2.162) 3.749 1.196 ( -1.208 -1.915 -3.034) 3.786 1.286 ( 3.144 0.531 -0.116) 3.190 1.322 ( -3.228 3.656 -2.119) 5.318 1.379 ( -2.547 1.272 0.706) 2.933 1.405 ( 1.526 -0.926 -2.275) 2.892 1.414 ( -0.015 4.962 -1.670) 5.236 1.470 ( -3.931 -0.186 -0.534) 3.972 1.503 ( -0.532 1.728 -2.316) 2.938 1.547 ( 2.744 1.719 -1.976) 3.793 1.565 ( -1.367 -0.683 -0.472) 1.600 1.587 ( -1.464 2.255 0.977) 2.860 1.627 ( -3.580 8.102 0.871) 8.901 1.687 ( -0.039 -0.581 1.097) 1.242 1.761 ( 3.478 1.742 -0.062) 3.890 1.804 ( 3.903 1.770 4.932) 6.534 1.858 ( 4.799 2.935 3.698) 6.732 1.913 ( 7.226 0.250 3.862) 8.197 2.008 ( 8.196 2.774 6.236) 10.666 2.063 ( 1.455 -0.036 0.883) 1.702 2.153 ( 1.406 0.554 7.264) 7.420 2.172 ( 1.950 1.476 1.872) 3.080 2.192 ( 1.050 1.121 0.163) 1.544 2.232 ( 0.018 2.313 0.789) 2.444 2.289 ( -0.106 1.778 0.181) 1.790 2.351 ( -2.812 1.579 1.137) 3.419 2.384 ( -2.362 0.284 1.004) 2.583 2.424 ( 0.415 2.234 3.130) 3.868 2.458 ( 3.385 -1.332 -4.115) 5.493 2.522 ( 0.482 0.466 0.487) 0.828 2.537 ( 2.376 -1.189 -0.943) 2.819 2.674 ( -1.442 -1.133 -0.889) 2.038 2.717 ( 0.757 -4.913 -2.146) 5.415 2.913 ( -11.150 1.481 -13.402) 17.497 2.932 ( -14.186 -0.039 -11.202) 18.076 3.153 ( -0.611 -15.203 2.300) 15.388 3.236 ( -0.577 -4.668 1.254) 4.868 3.259 ( -0.686 -6.527 1.517) 6.736 3.349 ( -0.572 -4.173 1.405) 4.440 4.154 ( 1.747 1.110 0.841) 2.234 4.181 ( 3.140 -0.189 2.256) 3.871 4.254 ( 2.381 3.891 2.247) 5.085 4.394 ( -3.470 1.666 -3.345) 5.100 4.491 ( -0.355 0.081 0.422) 0.558 4.503 ( -0.511 -0.209 0.612) 0.824 4.550 ( 1.030 -5.981 0.310) 6.076 4.566 ( 0.351 -5.198 0.216) 5.214 4.933 ( 1.969 3.833 0.578) 4.348 4.970 ( 2.745 6.384 1.788) 7.176 5.038 ( 0.977 0.281 0.317) 1.064 5.231 ( -2.990 1.905 -4.649) 5.846 ======================= Grid point 44 (19/48) ======================= q-point: ( 0.33 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 5.441 3.865 -1.204) 6.782 0.645 ( 6.780 3.663 0.415) 7.717 0.844 ( 0.942 -0.437 -5.424) 5.522 0.917 ( -5.238 -1.106 -4.133) 6.763 0.946 ( 0.346 -1.473 2.066) 2.560 0.990 ( -2.884 -2.282 2.239) 4.306 1.012 ( -0.918 -2.475 -1.312) 2.948 1.071 ( -0.692 -2.695 0.861) 2.913 1.118 ( 1.150 4.607 0.114) 4.750 1.165 ( 1.921 -1.625 -2.610) 3.626 1.197 ( 3.624 0.290 1.730) 4.027 1.292 ( -0.393 0.587 0.028) 0.707 1.308 ( -0.352 5.559 0.123) 5.571 1.358 ( 0.426 3.590 0.212) 3.622 1.374 ( -3.367 -1.862 -2.344) 4.505 1.432 ( -0.745 2.067 0.236) 2.210 1.469 ( 2.820 2.679 -0.637) 3.942 1.499 ( 3.363 0.454 1.182) 3.594 1.541 ( 2.351 3.095 -0.295) 3.898 1.591 ( 1.715 6.570 -1.107) 6.880 1.649 ( 3.464 1.373 -3.075) 4.831 1.683 ( 1.868 1.207 -1.901) 2.926 1.701 ( 8.147 0.949 -7.538) 11.140 1.823 ( 1.979 6.323 -1.273) 6.746 1.842 ( 0.624 10.037 0.260) 10.060 1.963 ( 2.506 -0.252 4.368) 5.042 1.987 ( 1.067 -2.649 -0.585) 2.915 2.056 ( -3.064 -0.180 -4.073) 5.100 2.104 ( -1.390 -0.228 -2.080) 2.512 2.147 ( -5.857 -0.871 1.845) 6.202 2.186 ( 2.528 1.067 1.320) 3.045 2.206 ( 1.501 0.413 4.384) 4.653 2.273 ( 0.219 2.266 -1.988) 3.023 2.311 ( 3.763 -0.129 3.775) 5.332 2.321 ( -0.450 -0.768 0.573) 1.058 2.418 ( 3.113 2.345 2.574) 4.671 2.427 ( -0.104 2.504 3.014) 3.920 2.507 ( 2.339 -1.998 -1.194) 3.300 2.558 ( 0.501 -0.297 0.157) 0.604 2.589 ( -6.263 -0.104 -5.957) 8.644 2.618 ( 3.457 -1.458 -1.452) 4.023 2.635 ( -1.446 -1.047 -1.370) 2.250 2.676 ( -5.476 1.230 -4.978) 7.502 2.839 ( 3.057 -1.057 1.966) 3.785 3.108 ( -8.236 -3.006 9.794) 13.145 3.175 ( -0.576 -11.887 2.235) 12.109 3.201 ( -5.892 -6.143 8.277) 11.873 3.264 ( -5.054 -9.669 2.816) 11.268 4.210 ( 3.091 2.383 -2.287) 4.524 4.272 ( 5.073 -0.354 0.930) 5.170 4.313 ( 2.809 2.201 2.354) 4.276 4.327 ( -2.374 2.542 -2.359) 4.203 4.458 ( -2.599 0.251 2.132) 3.371 4.460 ( -3.098 -0.492 2.014) 3.728 4.570 ( 0.567 -5.370 -0.514) 5.424 4.573 ( 0.273 -4.935 -0.114) 4.943 4.993 ( 3.521 3.367 -3.333) 5.903 5.030 ( 2.509 4.228 -1.674) 5.194 5.060 ( 0.855 0.894 -2.082) 2.422 5.159 ( -3.743 2.234 -5.799) 7.255 ======================= Grid point 45 (20/48) ======================= q-point: (-0.50 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( -4.177 -0.579 -2.295) 4.801 0.691 ( 4.177 -0.579 -2.295) 4.801 0.843 ( -5.286 -0.578 -0.920) 5.396 0.843 ( 5.286 -0.578 -0.920) 5.396 0.967 ( -4.389 -1.587 -1.732) 4.978 0.967 ( 4.389 -1.587 -1.732) 4.978 1.011 ( -0.653 -0.611 0.860) 1.240 1.011 ( 0.653 -0.611 0.860) 1.240 1.184 ( -2.630 3.265 -1.083) 4.330 1.184 ( 2.630 3.265 -1.083) 4.330 1.242 ( -2.969 0.463 1.140) 3.214 1.242 ( 2.969 0.463 1.140) 3.214 1.297 ( -1.798 0.807 -2.631) 3.287 1.297 ( 1.798 0.807 -2.631) 3.287 1.411 ( -1.537 2.112 -0.465) 2.653 1.411 ( 1.537 2.112 -0.465) 2.653 1.524 ( -1.226 2.694 1.761) 3.444 1.524 ( 1.226 2.694 1.761) 3.444 1.627 ( -0.928 3.747 0.375) 3.879 1.627 ( 0.928 3.747 0.375) 3.879 1.733 ( -8.066 0.677 -0.402) 8.105 1.733 ( 8.066 0.677 -0.402) 8.105 1.813 ( -2.874 8.496 -4.104) 9.863 1.813 ( 2.874 8.496 -4.104) 9.863 1.904 ( -8.654 1.313 -10.584) 13.734 1.904 ( 8.654 1.313 -10.584) 13.734 1.985 ( -6.047 1.953 -5.448) 8.370 1.985 ( 6.047 1.953 -5.448) 8.370 2.064 ( -3.397 -3.874 2.316) 5.649 2.064 ( 3.397 -3.874 2.316) 5.649 2.236 ( -0.305 0.094 1.364) 1.401 2.236 ( 0.305 0.094 1.364) 1.401 2.267 ( -0.680 -0.156 -0.121) 0.708 2.267 ( 0.680 -0.156 -0.121) 0.708 2.414 ( -3.934 1.700 -2.206) 4.820 2.414 ( 3.934 1.700 -2.206) 4.820 2.433 ( -1.390 2.069 -1.313) 2.817 2.433 ( 1.390 2.069 -1.313) 2.817 2.538 ( -0.586 -1.634 -3.001) 3.467 2.538 ( 0.586 -1.634 -3.001) 3.467 2.652 ( -1.125 -1.595 0.088) 1.954 2.652 ( 1.125 -1.595 0.088) 1.954 2.854 ( -13.756 1.306 14.542) 20.060 2.854 ( 13.756 1.306 14.542) 20.060 2.996 ( -10.717 -1.227 11.976) 16.118 2.996 ( 10.717 -1.227 11.976) 16.118 3.201 ( -2.003 -15.008 -0.033) 15.141 3.201 ( 2.003 -15.008 -0.033) 15.141 4.270 ( -2.585 3.001 -2.775) 4.836 4.270 ( 2.585 3.001 -2.775) 4.836 4.377 ( -4.445 -0.510 1.476) 4.711 4.377 ( 4.445 -0.510 1.476) 4.711 4.391 ( -3.484 0.891 2.780) 4.546 4.391 ( 3.484 0.891 2.780) 4.546 4.576 ( -0.027 -4.957 -0.318) 4.967 4.576 ( 0.027 -4.957 -0.318) 4.967 5.064 ( -0.634 2.213 -3.125) 3.881 5.064 ( 0.634 2.213 -3.125) 3.881 5.075 ( -4.071 2.759 -5.736) 7.555 5.075 ( 4.071 2.759 -5.736) 7.555 ======================= Grid point 49 (21/48) ======================= q-point: ( 0.00 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( 0.000 9.222 4.322) 10.184 0.588 ( 0.000 9.103 7.112) 11.552 0.710 ( 0.000 -6.384 5.084) 8.161 0.792 ( 0.000 -9.282 6.314) 11.227 0.908 ( 0.000 5.588 0.557) 5.616 0.998 ( 0.000 -4.874 -3.710) 6.126 1.070 ( 0.000 3.350 -1.167) 3.548 1.095 ( 0.000 -1.593 -2.836) 3.252 1.127 ( 0.000 10.108 1.134) 10.171 1.217 ( 0.000 0.323 -3.370) 3.385 1.225 ( 0.000 0.638 2.115) 2.209 1.251 ( 0.000 1.303 -0.056) 1.304 1.361 ( 0.000 -1.117 -4.515) 4.652 1.397 ( 0.000 -4.136 0.023) 4.136 1.417 ( 0.000 3.347 -1.283) 3.584 1.460 ( 0.000 -0.329 -0.584) 0.671 1.518 ( 0.000 -1.435 4.072) 4.318 1.525 ( 0.000 0.973 -2.568) 2.746 1.558 ( 0.000 -2.626 1.762) 3.162 1.583 ( 0.000 -2.699 -2.373) 3.594 1.605 ( 0.000 0.384 0.624) 0.733 1.629 ( 0.000 -2.050 2.246) 3.041 1.732 ( 0.000 1.581 5.329) 5.558 1.733 ( 0.000 -0.446 6.749) 6.764 1.737 ( 0.000 -0.372 3.787) 3.805 1.751 ( 0.000 -0.306 4.734) 4.744 2.002 ( 0.000 12.126 6.701) 13.854 2.054 ( 0.000 0.906 5.404) 5.479 2.134 ( 0.000 9.453 -1.663) 9.599 2.158 ( 0.000 9.900 -0.957) 9.946 2.207 ( 0.000 0.134 -1.007) 1.016 2.241 ( 0.000 5.856 2.016) 6.194 2.277 ( 0.000 2.007 1.347) 2.417 2.330 ( 0.000 -1.846 -0.561) 1.930 2.372 ( 0.000 2.153 -2.001) 2.940 2.381 ( 0.000 -6.603 2.178) 6.953 2.416 ( 0.000 -2.600 -0.632) 2.675 2.462 ( 0.000 3.551 1.585) 3.889 2.467 ( 0.000 -3.229 -0.583) 3.281 2.540 ( 0.000 3.294 -2.753) 4.294 2.635 ( 0.000 -0.841 -2.135) 2.295 2.676 ( 0.000 -1.619 -0.128) 1.624 2.850 ( 0.000 -12.747 3.956) 13.347 2.929 ( 0.000 -16.576 -0.328) 16.579 3.151 ( 0.000 0.487 -8.352) 8.366 3.159 ( 0.000 -0.258 -8.569) 8.573 3.210 ( 0.000 0.763 -6.502) 6.547 3.232 ( 0.000 -1.708 -6.286) 6.514 4.142 ( 0.000 0.182 3.844) 3.848 4.145 ( 0.000 -0.185 3.819) 3.823 4.330 ( 0.000 6.284 1.130) 6.385 4.444 ( 0.000 -5.700 0.614) 5.733 4.475 ( 0.000 0.236 -1.821) 1.836 4.480 ( 0.000 0.105 -1.228) 1.232 4.485 ( 0.000 -0.111 -1.206) 1.211 4.496 ( 0.000 -1.530 -0.333) 1.566 4.981 ( 0.000 3.139 2.185) 3.825 5.020 ( 0.000 -1.129 1.861) 2.177 5.091 ( 0.000 8.629 1.685) 8.792 5.224 ( 0.000 -5.563 -1.095) 5.670 ======================= Grid point 50 (22/48) ======================= q-point: ( 0.17 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 6.017 9.403 1.949) 11.332 0.668 ( 4.777 8.408 1.331) 9.762 0.752 ( 4.111 -7.380 1.771) 8.632 0.827 ( 2.116 -7.449 1.465) 7.881 0.956 ( 0.712 2.231 0.636) 2.427 1.005 ( -1.368 -2.203 -3.512) 4.366 1.022 ( -1.291 -0.003 -0.640) 1.441 1.051 ( -2.800 -0.117 -1.928) 3.402 1.115 ( -2.694 2.255 0.481) 3.546 1.151 ( -3.807 -1.708 -1.000) 4.291 1.257 ( 4.552 7.504 3.837) 9.578 1.304 ( 2.757 1.147 -1.360) 3.282 1.362 ( -0.494 1.071 -2.552) 2.812 1.382 ( -1.848 -0.052 -1.723) 2.527 1.417 ( 0.475 -1.670 -0.046) 1.737 1.422 ( -2.178 -0.098 0.570) 2.254 1.451 ( -1.621 0.509 -1.214) 2.088 1.510 ( -1.963 -3.811 1.626) 4.585 1.553 ( 0.337 2.537 0.791) 2.679 1.583 ( 1.682 1.200 1.085) 2.334 1.609 ( 2.744 0.783 -1.489) 3.219 1.664 ( 2.823 -3.141 -1.886) 4.625 1.690 ( -0.527 1.129 0.487) 1.338 1.735 ( 3.345 -4.180 1.907) 5.683 1.917 ( 7.754 1.057 5.416) 9.517 1.917 ( 7.662 2.296 5.590) 9.759 2.029 ( 3.561 10.647 6.600) 13.022 2.091 ( 2.904 1.591 4.725) 5.770 2.127 ( -0.939 7.355 1.231) 7.516 2.171 ( 0.144 1.718 -0.440) 1.779 2.204 ( -0.149 4.689 2.187) 5.176 2.227 ( 0.670 7.057 0.422) 7.101 2.276 ( -0.452 1.446 1.841) 2.384 2.328 ( 0.286 1.050 0.079) 1.091 2.336 ( -1.504 -2.305 -1.078) 2.956 2.412 ( 1.953 0.083 0.868) 2.139 2.429 ( 0.064 -0.068 0.006) 0.093 2.462 ( 0.827 -0.856 -0.714) 1.388 2.503 ( 3.184 0.024 0.482) 3.221 2.550 ( 0.674 1.668 -1.752) 2.511 2.649 ( 0.397 -1.575 -2.302) 2.817 2.659 ( -1.531 -0.783 0.172) 1.728 2.822 ( -2.584 -14.648 1.363) 14.937 2.861 ( -8.492 -10.361 -7.262) 15.238 2.951 ( -10.686 0.750 -9.653) 14.420 2.997 ( -5.820 -7.728 -6.337) 11.565 3.273 ( -0.555 1.671 2.424) 2.996 3.305 ( -0.262 -1.903 2.719) 3.329 4.168 ( 2.582 0.551 1.735) 3.159 4.176 ( 2.957 -0.353 2.097) 3.642 4.345 ( 1.247 5.726 1.120) 5.966 4.425 ( -2.293 1.504 -2.274) 3.563 4.454 ( 0.243 -5.344 0.416) 5.366 4.470 ( -0.769 -3.242 -0.871) 3.444 4.497 ( -0.275 0.112 0.356) 0.463 4.501 ( -0.088 -0.381 0.270) 0.475 4.999 ( 1.672 2.967 0.512) 3.444 5.034 ( 1.317 -0.926 0.415) 1.663 5.102 ( 0.875 7.313 0.000) 7.365 5.210 ( -1.305 -4.003 -2.294) 4.795 ======================= Grid point 51 (23/48) ======================= q-point: ( 0.33 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 2.433 6.857 -0.114) 7.277 0.741 ( 1.535 6.141 -0.862) 6.388 0.815 ( 0.616 -3.854 -2.109) 4.436 0.850 ( -1.787 -5.643 -0.188) 5.923 0.925 ( 0.662 0.284 -2.942) 3.029 0.958 ( -2.043 -2.231 -1.679) 3.459 0.975 ( -1.444 -0.573 2.224) 2.713 1.000 ( -1.516 -3.285 -0.110) 3.619 1.119 ( 2.659 -0.162 -1.558) 3.086 1.134 ( 2.225 -1.422 -1.975) 3.297 1.276 ( -3.209 2.931 -1.167) 4.500 1.308 ( -1.943 0.121 -1.636) 2.543 1.343 ( -1.565 0.085 -2.695) 3.118 1.378 ( 0.945 -2.088 -2.130) 3.129 1.401 ( -1.334 3.734 1.599) 4.275 1.453 ( -1.927 -2.226 1.093) 3.141 1.485 ( 9.014 6.109 0.339) 10.894 1.550 ( 7.160 0.184 -2.810) 7.693 1.612 ( 3.096 3.615 -0.050) 4.760 1.652 ( 2.293 0.134 -0.082) 2.299 1.676 ( 1.536 2.758 0.636) 3.220 1.705 ( 3.857 0.733 -4.032) 5.627 1.726 ( 6.055 1.808 -5.413) 8.321 1.832 ( 5.501 -8.006 4.618) 10.755 1.983 ( -1.849 1.872 -0.270) 2.645 2.009 ( 0.910 1.432 -0.554) 1.785 2.050 ( -3.813 5.322 -1.334) 6.681 2.104 ( -2.121 2.848 -0.992) 3.687 2.132 ( 0.049 4.916 3.944) 6.303 2.157 ( -1.330 5.353 -0.481) 5.537 2.206 ( 0.782 1.639 3.123) 3.613 2.258 ( 1.079 8.481 -0.369) 8.558 2.275 ( -1.503 -3.030 0.455) 3.413 2.340 ( 4.590 2.121 -0.160) 5.059 2.356 ( 0.154 6.917 1.128) 7.010 2.441 ( 1.415 -0.496 0.288) 1.527 2.464 ( 1.817 1.837 1.168) 2.836 2.486 ( 1.956 -1.574 1.251) 2.805 2.556 ( -3.495 0.553 -4.079) 5.400 2.580 ( -5.010 -0.767 -4.659) 6.884 2.595 ( 4.192 0.081 0.670) 4.246 2.617 ( -1.576 0.254 -1.061) 1.917 2.670 ( -1.845 -4.011 -1.719) 4.738 2.795 ( 2.124 -16.011 -0.773) 16.169 2.834 ( -0.667 -3.723 2.744) 4.673 2.929 ( -2.078 -13.634 0.090) 13.792 3.163 ( -9.109 1.839 10.840) 14.278 3.199 ( -9.030 -2.082 10.871) 14.285 4.245 ( 4.215 1.354 -0.884) 4.515 4.263 ( 4.824 -0.726 0.341) 4.890 4.373 ( -0.001 3.769 -0.294) 3.781 4.382 ( -0.516 3.693 -0.645) 3.784 4.434 ( -2.321 -2.582 0.010) 3.472 4.464 ( -1.139 -1.306 1.294) 2.163 4.476 ( -0.405 -3.489 0.682) 3.577 4.492 ( -0.521 -2.516 0.492) 2.616 5.048 ( 2.854 2.305 -2.710) 4.562 5.070 ( 1.853 -0.112 -2.302) 2.957 5.115 ( 0.134 4.428 -2.645) 5.160 5.171 ( -2.372 -1.303 -4.148) 4.953 ======================= Grid point 52 (24/48) ======================= q-point: (-0.50 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( -1.669 3.988 -0.865) 4.409 0.726 ( 1.669 3.988 -0.865) 4.409 0.806 ( -0.801 -3.860 0.109) 3.944 0.806 ( 0.801 -3.860 0.109) 3.944 0.949 ( -1.903 0.638 -1.260) 2.370 0.949 ( 1.903 0.638 -1.260) 2.370 0.983 ( -1.147 -2.368 -0.572) 2.692 0.983 ( 1.147 -2.368 -0.572) 2.692 1.189 ( -4.236 0.998 -2.296) 4.921 1.189 ( 4.236 0.998 -2.296) 4.921 1.223 ( -5.022 -2.271 -1.787) 5.794 1.223 ( 5.022 -2.271 -1.787) 5.794 1.361 ( -2.028 3.466 -1.062) 4.154 1.361 ( 2.028 3.466 -1.062) 4.154 1.411 ( -1.922 -1.986 -0.995) 2.938 1.411 ( 1.922 -1.986 -0.995) 2.938 1.615 ( -2.248 4.795 2.065) 5.684 1.615 ( 2.248 4.795 2.065) 5.684 1.658 ( -0.483 -0.344 -0.293) 0.662 1.658 ( 0.483 -0.344 -0.293) 0.662 1.779 ( -6.300 4.976 -0.949) 8.084 1.779 ( 6.300 4.976 -0.949) 8.084 1.877 ( -6.549 -3.609 -7.041) 10.271 1.877 ( 6.549 -3.609 -7.041) 10.271 1.946 ( -4.001 2.223 -7.483) 8.772 1.946 ( 4.001 2.223 -7.483) 8.772 1.985 ( -4.147 -2.932 -1.479) 5.289 1.985 ( 4.147 -2.932 -1.479) 5.289 2.142 ( -0.190 10.599 1.320) 10.682 2.142 ( 0.190 10.599 1.320) 10.682 2.229 ( -1.915 -1.883 1.396) 3.027 2.229 ( 1.915 -1.883 1.396) 3.027 2.311 ( -3.117 8.813 -1.234) 9.429 2.311 ( 3.117 8.813 -1.234) 9.429 2.442 ( -4.258 -0.498 -2.273) 4.852 2.442 ( 4.258 -0.498 -2.273) 4.852 2.469 ( -1.737 2.045 -1.880) 3.276 2.469 ( 1.737 2.045 -1.880) 3.276 2.509 ( -0.433 -1.187 -1.447) 1.921 2.509 ( 0.433 -1.187 -1.447) 1.921 2.627 ( -0.865 0.195 0.600) 1.071 2.627 ( 0.865 0.195 0.600) 1.071 2.789 ( -4.174 -14.569 5.374) 16.080 2.789 ( 4.174 -14.569 5.374) 16.080 2.951 ( -6.141 -2.087 9.512) 11.513 2.951 ( 6.141 -2.087 9.512) 11.513 2.974 ( -9.500 -2.783 10.701) 14.578 2.974 ( 9.500 -2.783 10.701) 14.578 4.325 ( -3.096 2.721 -2.002) 4.582 4.325 ( 3.096 2.721 -2.002) 4.582 4.362 ( -4.196 -1.319 0.270) 4.407 4.362 ( 4.196 -1.319 0.270) 4.407 4.419 ( -2.205 2.381 2.067) 3.848 4.419 ( 2.205 2.381 2.067) 3.848 4.483 ( -0.408 -4.658 0.161) 4.679 4.483 ( 0.408 -4.658 0.161) 4.679 5.104 ( -1.190 1.682 -3.655) 4.195 5.104 ( 1.190 1.682 -3.655) 4.195 5.112 ( -3.036 0.896 -4.573) 5.561 5.112 ( 3.036 0.896 -4.573) 5.561 ======================= Grid point 70 (25/48) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( 0.000 0.000 12.403) 12.403 0.571 ( 0.000 0.000 10.301) 10.301 0.700 ( 0.000 0.000 4.555) 4.555 0.959 ( 0.000 0.000 -8.785) 8.785 0.966 ( 0.000 0.000 -4.759) 4.759 0.979 ( 0.000 0.000 3.551) 3.551 1.062 ( 0.000 0.000 9.072) 9.072 1.090 ( 0.000 0.000 -7.210) 7.210 1.129 ( 0.000 0.000 -5.059) 5.059 1.165 ( 0.000 0.000 3.504) 3.504 1.180 ( 0.000 0.000 3.724) 3.724 1.205 ( 0.000 0.000 4.198) 4.198 1.213 ( 0.000 0.000 -1.073) 1.073 1.349 ( 0.000 0.000 3.757) 3.757 1.386 ( 0.000 0.000 -3.053) 3.053 1.428 ( 0.000 0.000 -0.298) 0.298 1.433 ( 0.000 0.000 4.643) 4.643 1.532 ( 0.000 0.000 2.702) 2.702 1.536 ( 0.000 0.000 1.778) 1.778 1.557 ( 0.000 0.000 -4.606) 4.606 1.635 ( 0.000 0.000 0.792) 0.792 1.713 ( 0.000 0.000 -2.527) 2.527 1.737 ( 0.000 0.000 -0.268) 0.268 1.852 ( 0.000 0.000 2.111) 2.111 1.856 ( 0.000 0.000 4.431) 4.431 1.860 ( 0.000 0.000 3.872) 3.872 1.888 ( 0.000 0.000 7.278) 7.278 1.985 ( 0.000 0.000 11.699) 11.699 2.064 ( 0.000 0.000 1.859) 1.859 2.168 ( 0.000 0.000 3.355) 3.355 2.172 ( 0.000 0.000 2.296) 2.296 2.198 ( 0.000 0.000 1.157) 1.157 2.219 ( 0.000 0.000 -2.091) 2.091 2.279 ( 0.000 0.000 0.709) 0.709 2.309 ( 0.000 0.000 5.620) 5.620 2.348 ( 0.000 0.000 -2.089) 2.089 2.464 ( 0.000 0.000 3.916) 3.916 2.508 ( 0.000 0.000 -1.087) 1.087 2.509 ( 0.000 0.000 0.067) 0.067 2.537 ( 0.000 0.000 2.293) 2.293 2.677 ( 0.000 0.000 -1.938) 1.938 2.699 ( 0.000 0.000 -2.044) 2.044 2.929 ( 0.000 0.000 -12.767) 12.767 2.935 ( 0.000 0.000 -12.082) 12.082 3.015 ( 0.000 0.000 -10.917) 10.917 3.093 ( 0.000 0.000 -8.564) 8.564 3.352 ( 0.000 0.000 0.433) 0.433 3.410 ( 0.000 0.000 -1.712) 1.712 4.206 ( 0.000 0.000 2.026) 2.026 4.224 ( 0.000 0.000 4.866) 4.866 4.236 ( 0.000 0.000 4.954) 4.954 4.357 ( 0.000 0.000 -3.947) 3.947 4.443 ( 0.000 0.000 -2.410) 2.410 4.454 ( 0.000 0.000 -2.349) 2.349 4.623 ( 0.000 0.000 0.171) 0.171 4.634 ( 0.000 0.000 -0.169) 0.169 4.940 ( 0.000 0.000 4.581) 4.581 4.968 ( 0.000 0.000 5.227) 5.227 5.056 ( 0.000 0.000 1.562) 1.562 5.167 ( 0.000 0.000 -2.627) 2.627 ======================= Grid point 71 (26/48) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( -1.942 0.000 8.843) 9.054 0.544 ( 5.581 0.000 9.791) 11.270 0.813 ( 5.779 0.000 -2.342) 6.235 0.894 ( -8.307 0.000 0.376) 8.315 0.946 ( -1.134 0.000 -8.601) 8.675 1.018 ( -1.134 0.000 -1.576) 1.942 1.028 ( 4.446 0.000 3.457) 5.632 1.074 ( -1.602 0.000 -5.808) 6.025 1.105 ( 0.348 0.000 -1.556) 1.594 1.143 ( -2.782 0.000 5.108) 5.817 1.222 ( 3.580 0.000 2.043) 4.122 1.234 ( 1.589 0.000 -0.228) 1.606 1.303 ( 2.994 0.000 7.275) 7.867 1.371 ( -2.885 0.000 1.385) 3.200 1.373 ( 0.737 0.000 0.767) 1.064 1.407 ( -0.772 0.000 -2.802) 2.906 1.417 ( 1.863 0.000 0.442) 1.915 1.475 ( -2.270 0.000 2.802) 3.606 1.493 ( -4.885 0.000 -2.106) 5.320 1.544 ( -0.399 0.000 3.008) 3.035 1.563 ( -1.324 0.000 2.625) 2.940 1.702 ( -8.874 0.000 4.701) 10.043 1.729 ( 0.675 0.000 -2.143) 2.247 1.737 ( -1.530 0.000 -0.486) 1.606 1.742 ( -3.146 0.000 0.276) 3.158 1.937 ( 3.805 0.000 -0.918) 3.914 1.966 ( 6.128 0.000 3.465) 7.040 2.046 ( -5.345 0.000 -3.155) 6.207 2.080 ( 1.547 0.000 0.294) 1.575 2.164 ( 3.817 0.000 4.580) 5.962 2.180 ( -3.311 0.000 -3.444) 4.778 2.246 ( 1.664 0.000 3.000) 3.431 2.305 ( 1.600 0.000 0.446) 1.661 2.310 ( 6.429 0.000 4.321) 7.746 2.335 ( -0.693 0.000 -0.527) 0.870 2.388 ( 4.659 0.000 4.966) 6.809 2.448 ( 0.323 0.000 1.988) 2.014 2.510 ( -0.613 0.000 3.942) 3.989 2.545 ( 4.126 0.000 3.672) 5.523 2.548 ( 2.783 0.000 0.531) 2.833 2.629 ( -11.468 0.000 -9.883) 15.139 2.631 ( -7.371 0.000 -8.736) 11.430 2.679 ( -2.050 0.000 -3.603) 4.146 2.841 ( -0.299 0.000 2.017) 2.039 3.188 ( 8.629 0.000 -6.374) 10.728 3.305 ( 6.971 0.000 -4.109) 8.092 3.344 ( 0.680 0.000 0.115) 0.689 3.402 ( -0.690 0.000 -2.003) 2.119 4.160 ( -1.843 0.000 2.113) 2.804 4.249 ( 1.544 0.000 4.643) 4.893 4.281 ( 2.867 0.000 3.157) 4.264 4.310 ( -2.771 0.000 -2.727) 3.888 4.476 ( 1.646 0.000 -1.838) 2.468 4.489 ( 2.001 0.000 -2.135) 2.926 4.624 ( 0.105 0.000 0.135) 0.171 4.633 ( -0.050 0.000 -0.147) 0.155 4.912 ( -2.255 0.000 1.870) 2.929 4.962 ( -0.397 0.000 3.122) 3.148 5.039 ( -1.464 0.000 0.170) 1.474 5.103 ( -5.358 0.000 -4.186) 6.799 ======================= Grid point 72 (27/48) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 5.983 0.000 -0.361) 5.994 0.693 ( 7.932 0.000 5.003) 9.378 0.764 ( -2.180 0.000 -2.873) 3.607 0.834 ( -6.811 0.000 -2.844) 7.381 0.907 ( -0.968 0.000 -7.510) 7.573 1.000 ( 1.979 0.000 -2.863) 3.480 1.005 ( -5.313 0.000 -4.193) 6.768 1.087 ( -0.812 0.000 7.144) 7.190 1.136 ( 3.073 0.000 3.664) 4.782 1.157 ( 3.503 0.000 -1.857) 3.965 1.195 ( -4.866 0.000 -0.400) 4.883 1.254 ( 0.532 0.000 0.251) 0.588 1.312 ( -2.519 0.000 -2.086) 3.271 1.331 ( -0.558 0.000 0.349) 0.658 1.342 ( 1.222 0.000 -1.818) 2.191 1.392 ( -0.229 0.000 -2.343) 2.354 1.484 ( 0.888 0.000 5.170) 5.245 1.493 ( 3.046 0.000 -1.887) 3.583 1.504 ( 2.515 0.000 1.267) 2.816 1.526 ( -1.313 0.000 1.645) 2.104 1.561 ( 0.259 0.000 0.439) 0.509 1.639 ( 7.006 0.000 1.369) 7.138 1.705 ( -1.441 0.000 1.143) 1.839 1.712 ( 0.149 0.000 -2.353) 2.357 1.745 ( -0.651 0.000 -2.844) 2.917 1.856 ( -10.630 0.000 -12.476) 16.391 1.955 ( -4.347 0.000 -4.027) 5.926 1.984 ( -7.507 0.000 -7.927) 10.918 2.100 ( 2.152 0.000 2.578) 3.358 2.174 ( 3.611 0.000 -1.484) 3.904 2.211 ( -3.447 0.000 1.674) 3.833 2.225 ( 2.235 0.000 2.211) 3.144 2.298 ( 0.062 0.000 3.478) 3.479 2.301 ( -1.664 0.000 -0.775) 1.836 2.369 ( -0.280 0.000 -0.396) 0.485 2.414 ( -0.813 0.000 -1.488) 1.696 2.416 ( -5.564 0.000 -5.362) 7.727 2.481 ( -2.066 0.000 3.792) 4.318 2.491 ( 0.824 0.000 -1.859) 2.033 2.520 ( 0.221 0.000 -0.963) 0.988 2.631 ( 2.651 0.000 -0.696) 2.741 2.659 ( -0.018 0.000 0.200) 0.201 2.806 ( 15.011 0.000 14.801) 21.081 2.979 ( 11.221 0.000 10.684) 15.494 3.259 ( -2.361 0.000 3.921) 4.577 3.328 ( 0.246 0.000 0.635) 0.681 3.371 ( -1.196 0.000 0.528) 1.308 3.393 ( -2.357 0.000 2.736) 3.612 4.149 ( 0.893 0.000 -0.781) 1.186 4.242 ( -2.813 0.000 -2.823) 3.985 4.313 ( 4.594 0.000 3.163) 5.578 4.358 ( 3.658 0.000 3.391) 4.988 4.484 ( -1.104 0.000 0.569) 1.242 4.498 ( -1.543 0.000 0.848) 1.760 4.627 ( 0.142 0.000 0.089) 0.168 4.632 ( -0.089 0.000 -0.078) 0.118 4.870 ( -1.114 0.000 -4.542) 4.677 4.958 ( 0.143 0.000 -1.531) 1.538 4.977 ( -5.801 0.000 -8.488) 10.281 5.002 ( -1.768 0.000 -2.767) 3.284 ======================= Grid point 73 (28/48) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( -6.544 0.000 -2.179) 6.897 0.673 ( 6.544 0.000 -2.179) 6.897 0.824 ( -5.278 0.000 -6.695) 8.525 0.824 ( 5.278 0.000 -6.695) 8.525 0.862 ( -7.756 0.000 0.402) 7.766 0.862 ( 7.756 0.000 0.402) 7.766 1.080 ( -4.786 0.000 0.203) 4.790 1.080 ( 4.786 0.000 0.203) 4.790 1.113 ( -2.705 0.000 5.118) 5.789 1.113 ( 2.705 0.000 5.118) 5.789 1.244 ( -3.644 0.000 -4.859) 6.073 1.244 ( 3.644 0.000 -4.859) 6.073 1.319 ( -3.115 0.000 -0.541) 3.162 1.319 ( 3.115 0.000 -0.541) 3.162 1.384 ( -5.170 0.000 2.786) 5.873 1.384 ( 5.170 0.000 2.786) 5.873 1.465 ( -4.739 0.000 -1.630) 5.011 1.465 ( 4.739 0.000 -1.630) 5.011 1.595 ( -7.511 0.000 -9.614) 12.200 1.595 ( 7.511 0.000 -9.614) 12.200 1.616 ( -1.085 0.000 -1.567) 1.906 1.616 ( 1.085 0.000 -1.567) 1.906 1.696 ( -5.159 0.000 -2.273) 5.638 1.696 ( 5.159 0.000 -2.273) 5.638 1.751 ( -1.790 0.000 -4.009) 4.390 1.751 ( 1.790 0.000 -4.009) 4.390 1.858 ( -5.847 0.000 -2.905) 6.529 1.858 ( 5.847 0.000 -2.905) 6.529 2.147 ( -2.051 0.000 2.693) 3.385 2.147 ( 2.051 0.000 2.693) 3.385 2.263 ( -3.232 0.000 -0.418) 3.258 2.263 ( 3.232 0.000 -0.418) 3.258 2.266 ( -1.713 0.000 0.655) 1.834 2.266 ( 1.713 0.000 0.655) 1.834 2.361 ( -0.354 0.000 -1.764) 1.799 2.361 ( 0.354 0.000 -1.764) 1.799 2.433 ( -2.281 0.000 2.653) 3.499 2.433 ( 2.281 0.000 2.653) 3.499 2.514 ( -1.197 0.000 -0.899) 1.497 2.514 ( 1.197 0.000 -0.899) 1.497 2.659 ( -0.698 0.000 -0.793) 1.057 2.659 ( 0.698 0.000 -0.793) 1.057 3.102 ( -11.722 0.000 12.209) 16.926 3.102 ( 11.722 0.000 12.209) 16.926 3.234 ( -11.051 0.000 11.198) 15.733 3.234 ( 11.051 0.000 11.198) 15.733 3.347 ( -1.047 0.000 -0.024) 1.047 3.347 ( 1.047 0.000 -0.024) 1.047 4.187 ( -2.403 0.000 -2.506) 3.472 4.187 ( 2.403 0.000 -2.506) 3.472 4.424 ( -5.070 0.000 2.660) 5.725 4.424 ( 5.070 0.000 2.660) 5.725 4.434 ( -3.318 0.000 2.563) 4.193 4.434 ( 3.318 0.000 2.563) 4.193 4.629 ( -0.113 0.000 0.024) 0.116 4.629 ( 0.113 0.000 0.024) 0.116 4.884 ( -2.627 0.000 -9.619) 9.971 4.884 ( 2.627 0.000 -9.619) 9.971 4.971 ( -1.097 0.000 -4.145) 4.287 4.971 ( 1.097 0.000 -4.145) 4.287 ======================= Grid point 77 (29/48) ======================= q-point: ( 0.00 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( 0.000 1.989 4.398) 4.827 0.618 ( 0.000 4.544 8.348) 9.504 0.835 ( 0.000 -6.864 -5.494) 8.792 0.845 ( 0.000 6.391 1.598) 6.587 0.951 ( 0.000 1.340 -1.502) 2.013 0.974 ( 0.000 -2.242 -2.890) 3.658 1.070 ( 0.000 2.401 11.392) 11.642 1.106 ( 0.000 -1.114 -3.883) 4.040 1.136 ( 0.000 -2.687 3.474) 4.392 1.143 ( 0.000 -1.178 4.196) 4.358 1.191 ( 0.000 -0.790 -3.262) 3.356 1.255 ( 0.000 4.613 4.028) 6.124 1.266 ( 0.000 8.555 -4.392) 9.616 1.349 ( 0.000 0.232 4.563) 4.568 1.417 ( 0.000 1.429 -4.480) 4.703 1.447 ( 0.000 -0.270 3.566) 3.576 1.452 ( 0.000 2.358 1.261) 2.674 1.541 ( 0.000 0.341 -3.328) 3.346 1.608 ( 0.000 -1.695 1.590) 2.324 1.619 ( 0.000 4.454 2.558) 5.137 1.655 ( 0.000 -1.490 1.158) 1.887 1.673 ( 0.000 14.173 1.503) 14.253 1.719 ( 0.000 0.214 -0.403) 0.457 1.815 ( 0.000 -4.113 3.169) 5.192 1.857 ( 0.000 -0.155 4.540) 4.543 1.877 ( 0.000 -0.847 7.492) 7.539 1.960 ( 0.000 8.690 3.426) 9.341 1.971 ( 0.000 -1.365 10.428) 10.517 2.054 ( 0.000 0.072 0.697) 0.700 2.154 ( 0.000 -1.578 0.181) 1.588 2.183 ( 0.000 2.397 2.139) 3.212 2.235 ( 0.000 2.280 0.413) 2.318 2.259 ( 0.000 2.128 -0.376) 2.161 2.283 ( 0.000 1.741 1.076) 2.046 2.327 ( 0.000 1.924 3.644) 4.120 2.377 ( 0.000 2.556 -1.314) 2.874 2.446 ( 0.000 -1.853 -0.354) 1.886 2.488 ( 0.000 -0.786 1.665) 1.842 2.523 ( 0.000 -1.513 2.421) 2.854 2.527 ( 0.000 0.424 1.862) 1.909 2.654 ( 0.000 -3.745 -1.765) 4.140 2.674 ( 0.000 -0.267 -1.816) 1.835 2.932 ( 0.000 0.252 -12.520) 12.522 2.948 ( 0.000 0.809 -12.566) 12.592 3.017 ( 0.000 -0.142 -10.244) 10.245 3.081 ( 0.000 -1.543 -8.240) 8.383 3.208 ( 0.000 -14.070 0.691) 14.087 3.263 ( 0.000 -14.383 -1.950) 14.515 4.225 ( 0.000 0.104 4.877) 4.878 4.234 ( 0.000 -0.140 4.919) 4.921 4.255 ( 0.000 4.683 1.819) 5.024 4.384 ( 0.000 2.444 -3.370) 4.163 4.444 ( 0.000 0.120 -2.397) 2.400 4.453 ( 0.000 -0.096 -2.354) 2.356 4.570 ( 0.000 -5.022 0.485) 5.045 4.572 ( 0.000 -5.076 0.718) 5.126 4.977 ( 0.000 3.347 4.112) 5.302 5.018 ( 0.000 4.979 3.994) 6.383 5.062 ( 0.000 0.483 1.852) 1.914 5.200 ( 0.000 1.939 -3.391) 3.906 ======================= Grid point 78 (30/48) ======================= q-point: ( 0.17 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( 3.025 2.972 5.144) 6.667 0.574 ( 0.111 5.131 4.607) 6.897 0.818 ( -1.612 -6.788 -7.689) 10.382 0.878 ( -1.853 1.443 -3.646) 4.337 0.967 ( 0.731 4.591 -0.086) 4.650 1.000 ( -1.944 0.795 1.025) 2.337 1.004 ( 1.225 -3.089 1.291) 3.565 1.093 ( 0.756 -1.687 3.302) 3.784 1.106 ( -0.488 -0.826 0.915) 1.326 1.164 ( -1.007 -1.279 1.343) 2.110 1.217 ( 2.114 0.635 -1.735) 2.808 1.279 ( 0.933 6.413 -0.723) 6.520 1.308 ( 2.179 0.972 4.884) 5.436 1.358 ( -0.905 -0.109 1.222) 1.525 1.388 ( -1.664 0.104 -0.268) 1.689 1.424 ( -3.249 1.558 -2.097) 4.169 1.451 ( 0.291 1.892 2.421) 3.086 1.500 ( 0.496 3.603 1.367) 3.885 1.558 ( -3.340 2.871 1.426) 4.630 1.565 ( -1.194 1.446 3.311) 3.805 1.623 ( -3.088 6.319 1.041) 7.110 1.662 ( -4.018 -1.983 2.339) 5.055 1.698 ( -1.402 0.697 0.676) 1.705 1.759 ( 1.375 4.569 -0.298) 4.781 1.855 ( -2.330 9.791 0.820) 10.098 1.922 ( 6.165 -3.320 2.640) 7.483 1.956 ( 2.617 1.060 0.518) 2.871 2.066 ( 1.215 -1.480 -0.173) 1.923 2.100 ( -2.591 4.411 -0.579) 5.148 2.146 ( 0.431 0.489 -0.805) 1.036 2.214 ( -1.599 1.353 -1.252) 2.440 2.240 ( 1.675 0.437 1.445) 2.255 2.277 ( 2.254 -1.882 2.397) 3.790 2.334 ( 3.080 2.138 2.937) 4.763 2.366 ( 0.228 1.841 -0.680) 1.976 2.395 ( 1.854 0.209 3.317) 3.805 2.429 ( 1.974 -1.348 3.485) 4.226 2.503 ( 0.668 -0.550 2.570) 2.711 2.529 ( 1.882 -1.213 1.292) 2.585 2.557 ( 2.455 0.281 1.950) 3.148 2.599 ( -6.857 -1.530 -8.289) 10.866 2.640 ( -5.548 -0.323 -5.202) 7.613 2.699 ( -4.602 1.749 -4.433) 6.625 2.829 ( -0.668 -1.456 0.744) 1.766 3.185 ( -0.326 -14.082 1.027) 14.123 3.198 ( 7.520 -0.855 -5.871) 9.579 3.250 ( 0.572 -12.389 -1.240) 12.464 3.310 ( 7.479 -2.349 -5.760) 9.728 4.187 ( -1.594 2.246 2.576) 3.771 4.246 ( 1.387 -0.341 4.552) 4.771 4.303 ( 2.664 2.468 2.693) 4.521 4.336 ( -2.779 2.424 -2.579) 4.500 4.479 ( 1.568 0.230 -1.720) 2.339 4.485 ( 2.040 -0.583 -2.301) 3.130 4.564 ( -0.675 -5.653 0.742) 5.742 4.571 ( -0.064 -4.977 0.289) 4.986 4.954 ( -1.866 3.676 1.712) 4.464 5.008 ( -0.786 4.525 2.057) 5.032 5.045 ( -1.408 0.527 0.383) 1.551 5.144 ( -4.780 2.746 -4.481) 7.104 ======================= Grid point 79 (31/48) ======================= q-point: ( 0.33 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( 3.706 4.517 0.261) 5.848 0.647 ( 3.962 0.012 -0.262) 3.971 0.738 ( -2.279 -1.776 -5.566) 6.272 0.844 ( -1.495 -1.092 -3.588) 4.038 0.921 ( -3.909 1.653 -4.450) 6.149 1.004 ( 0.764 -0.859 1.692) 2.046 1.043 ( -0.512 -4.782 -0.781) 4.872 1.049 ( -1.360 -1.407 2.160) 2.914 1.130 ( 2.116 -1.797 -0.480) 2.817 1.175 ( 0.737 0.885 1.997) 2.305 1.216 ( -2.920 2.691 -0.093) 3.972 1.268 ( -0.697 0.615 0.530) 1.070 1.282 ( -1.512 0.791 -3.580) 3.966 1.356 ( 1.982 2.741 1.187) 3.585 1.384 ( -0.846 3.502 2.082) 4.161 1.387 ( 0.693 -0.254 -3.544) 3.620 1.479 ( 2.712 0.488 -0.471) 2.796 1.514 ( -3.405 0.592 3.083) 4.631 1.550 ( 3.172 2.098 0.054) 3.803 1.569 ( 2.106 4.066 -1.669) 4.874 1.595 ( 0.013 5.202 -0.842) 5.269 1.647 ( 5.838 1.264 0.960) 6.050 1.703 ( -0.393 0.775 2.443) 2.593 1.785 ( 0.097 5.992 -3.007) 6.705 1.830 ( -1.689 11.337 -1.732) 11.592 1.872 ( -9.140 2.430 -10.360) 14.027 1.965 ( -5.553 0.915 -5.187) 7.653 2.011 ( -6.588 3.048 -6.808) 9.952 2.067 ( 3.133 -3.339 4.000) 6.079 2.161 ( 2.232 -1.423 -1.788) 3.194 2.191 ( -1.640 -0.012 2.021) 2.603 2.241 ( 1.304 0.411 1.320) 1.900 2.287 ( -0.112 -0.874 1.574) 1.804 2.312 ( -2.777 0.557 0.027) 2.832 2.374 ( -0.289 0.871 0.601) 1.098 2.407 ( 0.015 -0.107 -0.863) 0.870 2.433 ( -3.644 1.454 -4.210) 5.754 2.487 ( -0.173 -0.472 -2.486) 2.536 2.497 ( -2.130 0.881 2.006) 3.055 2.512 ( 0.672 -0.274 0.468) 0.864 2.615 ( 2.867 -1.570 -0.613) 3.326 2.648 ( -0.023 -1.064 0.393) 1.134 2.826 ( 14.021 1.644 13.993) 19.877 2.968 ( 11.343 -1.397 10.552) 15.555 3.176 ( -0.107 -15.292 1.119) 15.334 3.223 ( -1.218 -14.442 -0.436) 14.500 3.276 ( -2.138 0.786 3.411) 4.102 3.377 ( -2.256 -1.328 4.029) 4.805 4.181 ( 1.046 2.931 -0.619) 3.173 4.273 ( -2.604 2.930 -2.627) 4.719 4.305 ( 4.342 -0.877 2.858) 5.271 4.371 ( 3.251 1.421 3.050) 4.678 4.485 ( -1.037 0.148 0.514) 1.167 4.495 ( -1.949 -0.453 1.173) 2.319 4.554 ( 0.258 -6.532 -1.141) 6.636 4.569 ( -0.150 -5.042 -0.333) 5.055 4.921 ( -0.695 4.283 -3.698) 5.701 4.992 ( -0.553 3.264 -2.113) 3.928 5.012 ( -1.568 0.920 -2.893) 3.417 5.030 ( -5.268 3.881 -7.159) 9.699 ======================= Grid point 80 (32/48) ======================= q-point: (-0.50 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( -2.858 -0.534 -1.781) 3.410 0.645 ( 2.858 -0.534 -1.781) 3.410 0.794 ( -5.365 0.932 -5.703) 7.885 0.794 ( 5.365 0.932 -5.703) 7.885 0.915 ( -4.946 -0.848 -0.184) 5.022 0.915 ( 4.946 -0.848 -0.184) 5.022 1.065 ( -2.476 -2.383 2.825) 4.448 1.065 ( 2.476 -2.383 2.825) 4.448 1.145 ( -0.296 -0.928 -3.639) 3.767 1.145 ( 0.296 -0.928 -3.639) 3.767 1.226 ( -3.288 2.679 -0.796) 4.315 1.226 ( 3.288 2.679 -0.796) 4.315 1.321 ( -4.024 0.322 3.756) 5.514 1.321 ( 4.024 0.322 3.756) 5.514 1.414 ( -3.791 1.037 -0.389) 3.949 1.414 ( 3.791 1.037 -0.389) 3.949 1.503 ( -6.271 4.464 -4.497) 8.915 1.503 ( 6.271 4.464 -4.497) 8.915 1.616 ( -6.859 2.334 -6.589) 9.793 1.616 ( 6.859 2.334 -6.589) 9.793 1.644 ( -1.048 1.347 -3.202) 3.629 1.644 ( 1.048 1.347 -3.202) 3.629 1.692 ( -6.188 0.149 -5.217) 8.095 1.692 ( 6.188 0.149 -5.217) 8.095 1.801 ( -2.785 6.041 -0.729) 6.692 1.801 ( 2.785 6.041 -0.729) 6.692 1.905 ( -4.072 6.194 -2.389) 7.788 1.905 ( 4.072 6.194 -2.389) 7.788 2.129 ( -2.373 -1.973 3.529) 4.688 2.129 ( 2.373 -1.973 3.529) 4.688 2.240 ( -2.901 -0.413 -0.332) 2.949 2.240 ( 2.901 -0.413 -0.332) 2.949 2.281 ( -1.313 -0.195 0.750) 1.525 2.281 ( 1.313 -0.195 0.750) 1.525 2.373 ( -0.998 1.548 -1.659) 2.479 2.373 ( 0.998 1.548 -1.659) 2.479 2.446 ( -2.324 0.983 1.375) 2.874 2.446 ( 2.324 0.983 1.375) 2.874 2.507 ( -1.167 -0.543 -0.304) 1.322 2.507 ( 1.167 -0.543 -0.304) 1.322 2.646 ( -0.665 -1.309 -0.664) 1.611 2.646 ( 0.665 -1.309 -0.664) 1.611 3.106 ( -10.616 -1.200 11.260) 15.522 3.106 ( 10.616 -1.200 11.260) 15.522 3.197 ( -2.070 -11.281 1.871) 11.621 3.197 ( 2.070 -11.281 1.871) 11.621 3.230 ( -9.184 -2.909 10.112) 13.966 3.230 ( 9.184 -2.909 10.112) 13.966 4.221 ( -2.365 3.198 -2.405) 4.648 4.221 ( 2.365 3.198 -2.405) 4.648 4.413 ( -5.037 -1.364 2.284) 5.696 4.413 ( 5.037 -1.364 2.284) 5.696 4.440 ( -2.915 0.597 2.366) 3.802 4.440 ( 2.915 0.597 2.366) 3.802 4.563 ( -0.378 -5.361 -1.137) 5.493 4.563 ( 0.378 -5.361 -1.137) 5.493 4.940 ( -2.671 4.508 -7.789) 9.388 4.940 ( 2.671 4.508 -7.789) 9.388 4.991 ( -0.490 1.800 -4.328) 4.713 4.991 ( 0.490 1.800 -4.328) 4.713 ======================= Grid point 84 (33/48) ======================= q-point: ( 0.00 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 0.000 5.909 -2.107) 6.273 0.657 ( 0.000 -3.727 -2.924) 4.737 0.785 ( 0.000 3.998 4.226) 5.817 0.853 ( 0.000 -1.109 -1.068) 1.540 0.917 ( 0.000 -2.944 -4.071) 5.024 0.927 ( 0.000 -4.488 1.355) 4.688 1.095 ( 0.000 -0.134 0.856) 0.866 1.099 ( 0.000 -0.684 3.830) 3.890 1.137 ( 0.000 0.316 0.223) 0.387 1.141 ( 0.000 0.496 -0.004) 0.496 1.273 ( 0.000 9.295 2.268) 9.568 1.318 ( 0.000 2.788 3.756) 4.678 1.351 ( 0.000 -0.269 5.899) 5.905 1.370 ( 0.000 1.564 -2.464) 2.919 1.421 ( 0.000 -2.004 2.396) 3.124 1.424 ( 0.000 -0.751 -3.452) 3.532 1.496 ( 0.000 2.877 0.259) 2.889 1.533 ( 0.000 -0.671 -2.289) 2.386 1.586 ( 0.000 -0.301 2.256) 2.276 1.617 ( 0.000 -2.914 2.107) 3.596 1.628 ( 0.000 1.264 2.244) 2.575 1.707 ( 0.000 -6.548 4.651) 8.032 1.807 ( 0.000 3.178 6.273) 7.032 1.835 ( 0.000 -0.754 6.679) 6.721 1.873 ( 0.000 2.554 6.330) 6.825 1.911 ( 0.000 -0.450 8.530) 8.542 2.070 ( 0.000 2.487 -2.310) 3.395 2.095 ( 0.000 19.562 1.138) 19.596 2.117 ( 0.000 -2.278 -2.441) 3.339 2.161 ( 0.000 10.263 3.721) 10.917 2.227 ( 0.000 0.880 4.538) 4.623 2.263 ( 0.000 1.840 -0.141) 1.845 2.287 ( 0.000 2.574 -0.530) 2.627 2.330 ( 0.000 -3.305 0.746) 3.389 2.343 ( 0.000 2.503 -0.297) 2.520 2.401 ( 0.000 -3.954 -0.149) 3.956 2.419 ( 0.000 1.766 1.024) 2.042 2.467 ( 0.000 -2.630 0.871) 2.771 2.493 ( 0.000 -0.473 1.650) 1.716 2.526 ( 0.000 -0.991 1.570) 1.856 2.619 ( 0.000 2.312 -0.265) 2.327 2.672 ( 0.000 0.082 -0.611) 0.617 2.867 ( 0.000 -12.620 -3.907) 13.211 2.884 ( 0.000 -11.114 -7.091) 13.183 2.971 ( 0.000 -0.606 -9.029) 9.049 2.981 ( 0.000 -4.126 -6.260) 7.497 3.055 ( 0.000 0.055 -8.979) 8.980 3.078 ( 0.000 -2.456 -9.501) 9.813 4.227 ( 0.000 0.170 4.890) 4.893 4.230 ( 0.000 -0.199 4.916) 4.920 4.354 ( 0.000 5.884 1.306) 6.027 4.429 ( 0.000 2.163 -1.859) 2.852 4.447 ( 0.000 0.158 -2.352) 2.357 4.452 ( 0.000 -0.026 -2.331) 2.331 4.467 ( 0.000 -5.662 0.744) 5.711 4.490 ( 0.000 -3.661 -0.245) 3.669 5.035 ( 0.000 2.559 3.370) 4.231 5.063 ( 0.000 -0.585 2.560) 2.626 5.120 ( 0.000 5.583 1.222) 5.715 5.197 ( 0.000 -2.436 -1.766) 3.009 ======================= Grid point 85 (34/48) ======================= q-point: ( 0.17 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 3.363 5.243 -2.552) 6.731 0.688 ( 2.576 -1.034 -2.910) 4.021 0.726 ( -2.180 3.774 0.080) 4.360 0.858 ( 0.120 -5.271 1.523) 5.488 0.936 ( -0.304 -0.476 -5.076) 5.107 0.975 ( 2.291 -3.271 -1.845) 4.400 1.006 ( -6.276 1.180 2.724) 6.943 1.057 ( -4.401 -3.021 3.343) 6.298 1.107 ( -0.674 1.784 0.077) 1.909 1.140 ( 0.146 -1.546 0.021) 1.553 1.298 ( -0.369 3.546 -0.164) 3.569 1.313 ( -0.296 0.705 0.124) 0.775 1.339 ( 0.725 1.670 3.372) 3.832 1.369 ( 0.145 -0.303 -2.346) 2.370 1.390 ( -1.170 1.583 1.379) 2.404 1.433 ( -0.728 -1.503 1.191) 2.051 1.494 ( -2.302 3.259 3.601) 5.374 1.552 ( -1.930 -1.563 1.277) 2.793 1.569 ( 2.585 2.396 0.439) 3.552 1.616 ( -2.026 -0.398 0.987) 2.289 1.634 ( 1.395 2.259 4.498) 5.223 1.647 ( -4.771 0.609 2.243) 5.307 1.714 ( -0.660 0.988 1.675) 2.054 1.809 ( 6.075 -7.378 5.120) 10.842 1.974 ( 2.026 3.270 0.380) 3.866 1.994 ( 2.180 2.772 2.267) 4.192 2.076 ( -1.696 9.606 -3.650) 10.415 2.085 ( 0.527 8.661 -0.768) 8.711 2.176 ( -0.343 1.297 0.279) 1.370 2.200 ( 0.732 2.770 1.364) 3.174 2.220 ( 0.543 4.155 -0.349) 4.205 2.247 ( -1.324 2.688 -0.327) 3.014 2.287 ( 0.208 1.532 0.305) 1.576 2.349 ( 0.680 -0.951 0.822) 1.429 2.358 ( 1.669 -2.456 2.322) 3.770 2.413 ( 0.574 2.888 0.571) 3.000 2.447 ( 2.843 1.690 3.835) 5.064 2.465 ( 1.970 -2.677 0.736) 3.404 2.533 ( 1.015 0.487 1.399) 1.796 2.544 ( 2.960 -0.821 1.086) 3.258 2.599 ( -4.572 2.626 -4.372) 6.849 2.636 ( -4.964 0.812 -4.289) 6.610 2.707 ( -4.336 -3.193 -1.965) 5.732 2.753 ( -1.822 -9.764 -2.100) 10.152 2.908 ( -1.830 -9.176 1.193) 9.433 2.947 ( -0.680 -13.261 -1.063) 13.321 3.238 ( 8.199 2.017 -5.935) 10.321 3.275 ( 8.315 -2.021 -5.711) 10.288 4.220 ( -0.255 1.267 3.643) 3.865 4.237 ( 0.845 -0.687 4.259) 4.395 4.369 ( 0.867 4.509 0.996) 4.699 4.386 ( -1.811 3.135 -1.485) 3.914 4.447 ( -0.327 -3.699 -1.572) 4.032 4.467 ( 0.287 -5.026 0.565) 5.066 4.487 ( 1.279 0.058 -1.344) 1.856 4.498 ( 0.411 -1.345 -0.478) 1.485 5.016 ( -1.488 2.741 1.386) 3.413 5.047 ( -1.372 -0.617 0.890) 1.748 5.100 ( -1.836 4.739 -0.353) 5.095 5.159 ( -3.353 -1.369 -2.977) 4.688 ======================= Grid point 86 (35/48) ======================= q-point: ( 0.33 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( 2.924 3.937 -2.976) 5.737 0.703 ( -0.769 1.733 -4.586) 4.963 0.759 ( 3.889 5.619 -1.513) 6.999 0.838 ( -4.233 1.167 -2.374) 4.991 0.895 ( -0.012 -5.815 0.576) 5.843 0.925 ( -1.133 -6.699 -3.947) 7.858 0.959 ( -3.621 -0.019 0.295) 3.633 1.001 ( -0.424 -4.004 -0.843) 4.114 1.110 ( 1.191 1.807 1.128) 2.441 1.156 ( 1.434 -2.533 3.096) 4.249 1.264 ( -4.709 1.325 -0.999) 4.993 1.285 ( -1.920 -0.661 -1.927) 2.799 1.303 ( 0.247 2.797 0.359) 2.830 1.347 ( -0.399 -2.313 -1.055) 2.574 1.434 ( 5.252 3.812 -1.794) 6.733 1.448 ( -2.969 2.925 3.234) 5.275 1.480 ( 4.551 -1.128 -2.638) 5.380 1.492 ( -3.592 -2.008 2.284) 4.707 1.595 ( 2.429 2.201 -2.347) 4.031 1.617 ( 3.176 0.604 -2.530) 4.105 1.651 ( 0.882 0.376 -0.655) 1.161 1.658 ( 0.117 0.488 -2.121) 2.180 1.784 ( 4.683 7.582 6.044) 10.767 1.897 ( -10.069 2.394 -9.771) 14.233 1.914 ( -10.081 1.131 -9.769) 14.083 1.927 ( 4.576 -6.726 4.521) 9.307 2.015 ( -3.634 4.532 -2.091) 6.174 2.064 ( -1.619 0.941 -1.873) 2.649 2.149 ( 0.218 8.443 0.082) 8.446 2.190 ( 1.014 3.783 -0.172) 3.920 2.216 ( -0.337 4.143 2.305) 4.752 2.256 ( 1.327 6.674 0.575) 6.828 2.290 ( -0.055 0.218 0.485) 0.535 2.329 ( -2.227 4.316 0.582) 4.891 2.395 ( 0.534 0.989 -2.297) 2.557 2.414 ( 1.102 1.372 1.855) 2.557 2.453 ( -3.039 -0.944 -3.675) 4.862 2.479 ( -0.950 0.349 -1.654) 1.939 2.494 ( -0.647 -0.553 -0.269) 0.892 2.516 ( -0.329 -1.574 0.682) 1.747 2.599 ( 2.546 2.157 0.206) 3.344 2.638 ( -0.179 1.169 0.957) 1.522 2.791 ( 6.882 -11.292 7.336) 15.122 2.816 ( 1.692 -18.805 1.633) 18.952 2.944 ( 7.306 -3.102 7.864) 11.173 2.968 ( 6.345 -5.449 7.071) 10.952 3.307 ( -2.178 2.103 3.837) 4.888 3.346 ( -2.183 -2.064 3.984) 4.990 4.236 ( 1.938 2.895 0.275) 3.495 4.280 ( 3.406 -1.931 1.802) 4.310 4.338 ( -2.053 4.161 -1.976) 5.043 4.407 ( 1.577 1.900 1.559) 2.920 4.430 ( -1.298 -4.834 -0.422) 5.023 4.474 ( 0.335 -3.914 0.325) 3.941 4.492 ( -0.801 -0.046 0.311) 0.861 4.497 ( -0.482 -0.688 -0.052) 0.842 4.990 ( -0.542 2.868 -3.002) 4.186 5.019 ( -0.904 -0.363 -2.748) 2.915 5.053 ( -2.220 2.761 -3.598) 5.049 5.075 ( -4.065 0.663 -5.505) 6.875 ======================= Grid point 87 (36/48) ======================= q-point: (-0.50 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( -0.753 5.433 -2.030) 5.849 0.695 ( 0.753 5.433 -2.030) 5.849 0.796 ( -0.357 -3.607 -2.260) 4.272 0.796 ( 0.357 -3.607 -2.260) 4.272 0.891 ( -1.993 1.712 -2.657) 3.737 0.891 ( 1.993 1.712 -2.657) 3.737 0.971 ( -2.072 -5.900 -1.169) 6.361 0.971 ( 2.072 -5.900 -1.169) 6.361 1.165 ( -3.807 2.627 -0.119) 4.627 1.165 ( 3.807 2.627 -0.119) 4.627 1.219 ( -3.608 -2.837 0.829) 4.664 1.219 ( 3.608 -2.837 0.829) 4.664 1.361 ( -4.319 2.796 0.598) 5.180 1.361 ( 4.319 2.796 0.598) 5.180 1.402 ( -4.259 -1.708 -0.948) 4.685 1.402 ( 4.259 -1.708 -0.948) 4.685 1.582 ( -6.221 3.409 -5.535) 8.998 1.582 ( 6.221 3.409 -5.535) 8.998 1.629 ( -4.747 -1.829 -5.165) 7.250 1.629 ( 4.747 -1.829 -5.165) 7.250 1.669 ( -3.959 2.424 -4.834) 6.702 1.669 ( 3.959 2.424 -4.834) 6.702 1.696 ( -5.770 -0.442 -7.129) 9.182 1.696 ( 5.770 -0.442 -7.129) 9.182 1.918 ( -5.551 6.008 2.154) 8.458 1.918 ( 5.551 6.008 2.154) 8.458 2.011 ( -3.323 -2.737 1.097) 4.443 2.011 ( 3.323 -2.737 1.097) 4.443 2.179 ( -1.904 9.345 2.805) 9.941 2.179 ( 1.904 9.345 2.805) 9.941 2.248 ( -2.479 -0.815 0.726) 2.708 2.248 ( 2.479 -0.815 0.726) 2.708 2.296 ( -1.078 6.995 -0.428) 7.090 2.296 ( 1.078 6.995 -0.428) 7.090 2.406 ( -1.215 0.330 -1.580) 2.020 2.406 ( 1.215 0.330 -1.580) 2.020 2.451 ( -1.485 1.002 -0.241) 1.808 2.451 ( 1.485 1.002 -0.241) 1.808 2.504 ( -0.985 -0.537 0.400) 1.191 2.504 ( 0.985 -0.537 0.400) 1.191 2.629 ( -0.793 1.026 -0.188) 1.310 2.629 ( 0.793 1.026 -0.188) 1.310 2.828 ( -0.530 -20.257 0.434) 20.268 2.828 ( 0.530 -20.257 0.434) 20.268 3.160 ( -10.615 1.955 11.106) 15.486 3.160 ( 10.615 1.955 11.106) 15.486 3.197 ( -10.807 -1.942 11.311) 15.764 3.197 ( 10.807 -1.942 11.311) 15.764 4.289 ( -2.615 4.185 -1.800) 5.253 4.289 ( 2.615 4.185 -1.800) 5.253 4.366 ( -3.981 -3.862 0.096) 5.547 4.366 ( 3.981 -3.862 0.096) 5.547 4.455 ( -2.092 1.088 1.710) 2.912 4.455 ( 2.092 1.088 1.710) 2.912 4.486 ( -0.476 -2.723 0.107) 2.766 4.486 ( 0.476 -2.723 0.107) 2.766 5.006 ( -2.123 2.258 -6.114) 6.855 5.006 ( 2.123 2.258 -6.114) 6.855 5.018 ( -0.879 0.758 -4.976) 5.110 5.018 ( 0.879 0.758 -4.976) 5.110 ======================= Grid point 105 (37/48) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( 0.000 0.000 1.945) 1.945 0.703 ( 0.000 0.000 -1.239) 1.239 0.704 ( 0.000 0.000 11.423) 11.423 0.858 ( 0.000 0.000 -1.384) 1.384 0.883 ( 0.000 0.000 -3.236) 3.236 0.903 ( 0.000 0.000 -9.739) 9.739 1.071 ( 0.000 0.000 4.130) 4.130 1.078 ( 0.000 0.000 0.070) 0.070 1.117 ( 0.000 0.000 -2.922) 2.922 1.153 ( 0.000 0.000 -3.742) 3.742 1.268 ( 0.000 0.000 4.407) 4.407 1.291 ( 0.000 0.000 4.411) 4.411 1.292 ( 0.000 0.000 7.207) 7.207 1.334 ( 0.000 0.000 -2.856) 2.856 1.379 ( 0.000 0.000 -0.946) 0.946 1.451 ( 0.000 0.000 -6.306) 6.306 1.519 ( 0.000 0.000 3.999) 3.999 1.553 ( 0.000 0.000 11.409) 11.409 1.559 ( 0.000 0.000 -0.108) 0.108 1.586 ( 0.000 0.000 3.188) 3.188 1.647 ( 0.000 0.000 0.011) 0.011 1.653 ( 0.000 0.000 -3.707) 3.707 1.717 ( 0.000 0.000 -0.163) 0.163 1.821 ( 0.000 0.000 -7.285) 7.285 1.911 ( 0.000 0.000 1.453) 1.453 1.927 ( 0.000 0.000 -0.899) 0.899 1.987 ( 0.000 0.000 8.539) 8.539 2.095 ( 0.000 0.000 -0.799) 0.799 2.121 ( 0.000 0.000 3.900) 3.900 2.187 ( 0.000 0.000 -2.512) 2.512 2.212 ( 0.000 0.000 0.247) 0.247 2.217 ( 0.000 0.000 -0.473) 0.473 2.281 ( 0.000 0.000 10.764) 10.764 2.339 ( 0.000 0.000 4.472) 4.472 2.380 ( 0.000 0.000 0.139) 0.139 2.411 ( 0.000 0.000 11.247) 11.247 2.469 ( 0.000 0.000 -3.553) 3.553 2.536 ( 0.000 0.000 1.764) 1.764 2.538 ( 0.000 0.000 3.009) 3.009 2.559 ( 0.000 0.000 -0.247) 0.247 2.623 ( 0.000 0.000 -3.596) 3.596 2.637 ( 0.000 0.000 -2.284) 2.284 2.689 ( 0.000 0.000 -13.185) 13.185 2.700 ( 0.000 0.000 -10.542) 10.542 2.880 ( 0.000 0.000 -1.734) 1.734 2.939 ( 0.000 0.000 -6.903) 6.903 3.363 ( 0.000 0.000 0.768) 0.768 3.382 ( 0.000 0.000 -1.268) 1.268 4.245 ( 0.000 0.000 2.186) 2.186 4.288 ( 0.000 0.000 -1.759) 1.759 4.317 ( 0.000 0.000 3.349) 3.349 4.325 ( 0.000 0.000 4.488) 4.488 4.388 ( 0.000 0.000 -3.469) 3.469 4.400 ( 0.000 0.000 -3.486) 3.486 4.626 ( 0.000 0.000 0.203) 0.203 4.630 ( 0.000 0.000 -0.199) 0.199 5.027 ( 0.000 0.000 4.616) 4.616 5.044 ( 0.000 0.000 2.816) 2.816 5.071 ( 0.000 0.000 -0.143) 0.143 5.107 ( 0.000 0.000 -3.802) 3.802 ======================= Grid point 106 (38/48) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( -4.415 0.000 6.213) 7.622 0.729 ( -0.095 0.000 -5.299) 5.300 0.731 ( 2.449 0.000 10.014) 10.309 0.825 ( -0.725 0.000 -3.253) 3.333 0.834 ( -2.455 0.000 -3.971) 4.669 0.912 ( 0.529 0.000 -9.259) 9.274 1.075 ( -5.703 0.000 4.347) 7.171 1.108 ( 0.148 0.000 0.480) 0.503 1.109 ( 3.430 0.000 4.714) 5.830 1.200 ( 3.638 0.000 -4.143) 5.514 1.221 ( 0.889 0.000 1.288) 1.565 1.255 ( -0.951 0.000 4.942) 5.033 1.299 ( -2.949 0.000 -5.139) 5.925 1.327 ( -0.591 0.000 -3.218) 3.272 1.416 ( 1.547 0.000 1.929) 2.473 1.447 ( 0.431 0.000 -1.234) 1.307 1.468 ( -4.957 0.000 5.167) 7.161 1.517 ( -2.321 0.000 0.436) 2.361 1.575 ( 0.096 0.000 10.830) 10.831 1.612 ( 0.634 0.000 3.650) 3.705 1.638 ( 1.174 0.000 5.779) 5.897 1.675 ( 1.381 0.000 -3.304) 3.581 1.689 ( -0.960 0.000 -3.714) 3.836 1.783 ( -11.085 0.000 5.151) 12.223 1.784 ( -5.638 0.000 -1.481) 5.829 1.892 ( -2.030 0.000 0.075) 2.032 1.929 ( -13.808 0.000 -8.688) 16.314 1.972 ( -0.407 0.000 -3.492) 3.516 2.072 ( 1.608 0.000 -0.038) 1.608 2.106 ( -4.250 0.000 -3.241) 5.345 2.232 ( 2.068 0.000 2.957) 3.609 2.281 ( 1.276 0.000 -2.517) 2.822 2.291 ( -0.531 0.000 3.234) 3.277 2.337 ( -0.474 0.000 1.112) 1.209 2.384 ( -1.519 0.000 2.190) 2.665 2.420 ( 0.155 0.000 -1.452) 1.460 2.438 ( -0.990 0.000 -3.643) 3.775 2.449 ( -6.776 0.000 -5.564) 8.768 2.525 ( -0.789 0.000 1.736) 1.907 2.548 ( 0.513 0.000 0.235) 0.564 2.609 ( 0.273 0.000 2.849) 2.862 2.647 ( 0.540 0.000 -1.439) 1.537 2.758 ( 14.660 0.000 13.589) 19.990 2.950 ( 9.488 0.000 9.421) 13.371 3.008 ( 14.216 0.000 -12.285) 18.789 3.151 ( 12.533 0.000 -10.818) 16.556 3.355 ( -0.545 0.000 0.846) 1.007 3.374 ( -0.654 0.000 -1.185) 1.353 4.204 ( -2.654 0.000 2.489) 3.639 4.251 ( -2.726 0.000 -2.618) 3.780 4.343 ( 1.680 0.000 5.112) 5.381 4.357 ( 2.908 0.000 3.936) 4.894 4.427 ( 2.582 0.000 -3.337) 4.220 4.430 ( 2.433 0.000 -4.028) 4.706 4.627 ( 0.045 0.000 0.170) 0.176 4.630 ( -0.007 0.000 -0.172) 0.172 4.960 ( -5.973 0.000 3.177) 6.766 5.012 ( -2.882 0.000 2.013) 3.516 5.027 ( -7.087 0.000 -3.918) 8.098 5.036 ( -3.128 0.000 -0.628) 3.191 ======================= Grid point 107 (39/48) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 0.021 0.000 3.163) 3.163 0.666 ( -3.081 0.000 -6.877) 7.535 0.797 ( 3.477 0.000 5.999) 6.934 0.813 ( -1.136 0.000 -0.930) 1.468 0.834 ( -2.221 0.000 -1.130) 2.492 0.909 ( -1.089 0.000 -5.830) 5.931 0.981 ( 0.426 0.000 3.500) 3.526 1.090 ( -0.402 0.000 -5.626) 5.641 1.195 ( -3.605 0.000 1.161) 3.787 1.195 ( 4.009 0.000 3.536) 5.345 1.220 ( -1.123 0.000 5.390) 5.506 1.237 ( -2.985 0.000 -3.318) 4.463 1.281 ( 2.134 0.000 -2.888) 3.591 1.313 ( -2.079 0.000 -1.496) 2.561 1.329 ( -4.688 0.000 3.673) 5.956 1.415 ( -2.935 0.000 4.673) 5.518 1.469 ( 1.556 0.000 -1.342) 2.055 1.475 ( -2.536 0.000 -4.492) 5.158 1.573 ( -2.482 0.000 2.356) 3.423 1.576 ( -2.918 0.000 2.651) 3.942 1.622 ( -10.193 0.000 -5.702) 11.679 1.632 ( -1.446 0.000 5.836) 6.012 1.648 ( 0.143 0.000 -2.649) 2.653 1.680 ( -0.351 0.000 -1.634) 1.671 1.701 ( -0.478 0.000 -3.398) 3.431 1.734 ( 1.586 0.000 -1.274) 2.034 1.797 ( -7.711 0.000 -2.429) 8.085 1.887 ( -0.806 0.000 -5.634) 5.691 2.138 ( 3.073 0.000 1.187) 3.294 2.154 ( 4.514 0.000 -0.754) 4.576 2.252 ( -2.643 0.000 2.513) 3.646 2.264 ( 1.098 0.000 1.828) 2.132 2.288 ( -0.196 0.000 -0.783) 0.808 2.301 ( -2.585 0.000 -2.283) 3.448 2.353 ( -1.451 0.000 -0.754) 1.636 2.359 ( -2.335 0.000 -1.427) 2.736 2.426 ( 1.779 0.000 2.387) 2.977 2.462 ( 1.305 0.000 -1.240) 1.800 2.523 ( 0.107 0.000 1.068) 1.073 2.538 ( -1.273 0.000 0.521) 1.376 2.626 ( 0.996 0.000 0.837) 1.301 2.651 ( -0.101 0.000 -1.148) 1.152 3.068 ( 13.186 0.000 12.407) 18.105 3.198 ( 11.879 0.000 11.358) 16.435 3.242 ( 6.874 0.000 -5.606) 8.870 3.335 ( 1.097 0.000 -0.954) 1.454 3.355 ( -0.209 0.000 -0.806) 0.833 3.384 ( 5.117 0.000 -3.796) 6.371 4.156 ( -1.579 0.000 1.443) 2.139 4.194 ( -2.585 0.000 -2.403) 3.529 4.396 ( 3.361 0.000 5.311) 6.285 4.421 ( 2.952 0.000 3.284) 4.416 4.472 ( 1.316 0.000 -1.857) 2.277 4.481 ( 1.871 0.000 -2.959) 3.501 4.628 ( 0.092 0.000 0.083) 0.124 4.630 ( 0.001 0.000 -0.091) 0.091 4.810 ( -7.005 0.000 -1.194) 7.106 4.844 ( -9.049 0.000 -4.916) 10.298 4.941 ( -3.186 0.000 -0.103) 3.187 4.957 ( -3.707 0.000 -1.822) 4.131 ======================= Grid point 108 (40/48) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( -3.173 0.000 -3.160) 4.478 0.614 ( 3.173 0.000 -3.160) 4.478 0.780 ( -0.723 0.000 1.211) 1.411 0.780 ( 0.723 0.000 1.211) 1.411 0.866 ( -2.835 0.000 0.072) 2.836 0.866 ( 2.835 0.000 0.072) 2.836 1.059 ( -4.167 0.000 -2.662) 4.944 1.059 ( 4.167 0.000 -2.662) 4.944 1.172 ( -2.504 0.000 -1.472) 2.904 1.172 ( 2.504 0.000 -1.472) 2.904 1.214 ( -1.207 0.000 5.426) 5.559 1.214 ( 1.207 0.000 5.426) 5.559 1.291 ( -1.741 0.000 -1.429) 2.252 1.291 ( 1.741 0.000 -1.429) 2.252 1.352 ( -5.360 0.000 -7.541) 9.252 1.352 ( 5.360 0.000 -7.541) 9.252 1.396 ( -3.573 0.000 -1.241) 3.783 1.396 ( 3.573 0.000 -1.241) 3.783 1.546 ( -0.981 0.000 1.435) 1.738 1.546 ( 0.981 0.000 1.435) 1.738 1.604 ( -3.804 0.000 1.944) 4.272 1.604 ( 3.804 0.000 1.944) 4.272 1.668 ( -1.600 0.000 -1.838) 2.437 1.668 ( 1.600 0.000 -1.838) 2.437 1.691 ( -0.787 0.000 -2.311) 2.441 1.691 ( 0.787 0.000 -2.311) 2.441 1.835 ( -3.810 0.000 -0.380) 3.829 1.835 ( 3.810 0.000 -0.380) 3.829 2.195 ( -2.454 0.000 2.411) 3.440 2.195 ( 2.454 0.000 2.411) 3.440 2.238 ( -3.309 0.000 -1.952) 3.841 2.238 ( 3.309 0.000 -1.952) 3.841 2.281 ( -0.519 0.000 0.690) 0.863 2.281 ( 0.519 0.000 0.690) 0.863 2.335 ( -0.164 0.000 -0.936) 0.950 2.335 ( 0.164 0.000 -0.936) 0.950 2.469 ( -1.421 0.000 0.870) 1.666 2.469 ( 1.421 0.000 0.870) 1.666 2.518 ( -0.214 0.000 0.758) 0.788 2.518 ( 0.214 0.000 0.758) 0.788 2.644 ( -0.620 0.000 -0.584) 0.852 2.644 ( 0.620 0.000 -0.584) 0.852 3.267 ( -4.686 0.000 4.851) 6.744 3.267 ( 4.686 0.000 4.851) 6.744 3.335 ( -0.727 0.000 0.185) 0.750 3.335 ( 0.727 0.000 0.185) 0.750 3.404 ( -4.243 0.000 4.657) 6.300 3.404 ( 4.243 0.000 4.657) 6.300 4.151 ( -1.147 0.000 -1.154) 1.628 4.151 ( 1.147 0.000 -1.154) 1.628 4.471 ( -1.425 0.000 1.178) 1.848 4.471 ( 1.425 0.000 1.178) 1.848 4.476 ( -3.059 0.000 2.496) 3.948 4.476 ( 3.059 0.000 2.496) 3.948 4.630 ( -0.031 0.000 0.014) 0.034 4.630 ( 0.031 0.000 0.014) 0.034 4.723 ( -0.427 0.000 -6.107) 6.122 4.723 ( 0.427 0.000 -6.107) 6.122 4.907 ( -0.486 0.000 -2.121) 2.176 4.907 ( 0.486 0.000 -2.121) 2.176 ======================= Grid point 112 (41/48) ======================= q-point: ( 0.00 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 0.000 -5.541 3.436) 6.519 0.631 ( 0.000 -5.534 -5.938) 8.117 0.789 ( 0.000 1.182 2.055) 2.370 0.825 ( 0.000 1.219 -1.855) 2.219 0.947 ( 0.000 2.176 0.652) 2.272 0.951 ( 0.000 -4.330 -0.256) 4.338 1.083 ( 0.000 2.893 0.967) 3.050 1.112 ( 0.000 4.091 -2.467) 4.777 1.172 ( 0.000 0.487 -0.165) 0.514 1.187 ( 0.000 8.650 -2.863) 9.112 1.234 ( 0.000 -1.648 4.446) 4.742 1.258 ( 0.000 -2.004 5.205) 5.577 1.327 ( 0.000 2.209 2.333) 3.213 1.341 ( 0.000 1.370 -2.625) 2.961 1.427 ( 0.000 2.942 0.666) 3.016 1.464 ( 0.000 1.470 -4.041) 4.300 1.531 ( 0.000 -1.244 4.613) 4.778 1.551 ( 0.000 -0.634 7.873) 7.899 1.621 ( 0.000 1.465 0.016) 1.465 1.630 ( 0.000 -1.282 0.957) 1.600 1.690 ( 0.000 -1.829 -0.507) 1.898 1.698 ( 0.000 14.382 0.745) 14.402 1.709 ( 0.000 11.664 2.081) 11.848 1.817 ( 0.000 -0.202 -5.464) 5.468 1.905 ( 0.000 -0.708 0.643) 0.956 1.910 ( 0.000 -1.840 -1.388) 2.305 2.062 ( 0.000 7.135 7.038) 10.022 2.094 ( 0.000 -2.152 3.070) 3.750 2.105 ( 0.000 -2.441 3.069) 3.922 2.167 ( 0.000 2.328 -2.135) 3.159 2.227 ( 0.000 1.222 -0.498) 1.320 2.231 ( 0.000 0.782 0.091) 0.787 2.270 ( 0.000 -0.880 7.649) 7.700 2.363 ( 0.000 1.897 3.944) 4.377 2.387 ( 0.000 0.285 -1.378) 1.407 2.427 ( 0.000 1.661 9.481) 9.625 2.431 ( 0.000 -3.320 -0.100) 3.321 2.526 ( 0.000 -0.856 2.773) 2.903 2.548 ( 0.000 -1.174 -0.107) 1.179 2.550 ( 0.000 0.865 -2.274) 2.433 2.599 ( 0.000 -2.007 -3.104) 3.697 2.619 ( 0.000 -1.235 -4.787) 4.943 2.718 ( 0.000 2.313 -9.351) 9.633 2.726 ( 0.000 1.931 -7.447) 7.693 2.875 ( 0.000 -0.661 -2.785) 2.863 2.926 ( 0.000 -1.298 -7.012) 7.131 3.220 ( 0.000 -14.308 0.656) 14.323 3.236 ( 0.000 -14.651 -1.115) 14.693 4.289 ( 0.000 4.125 1.838) 4.516 4.308 ( 0.000 0.795 3.010) 3.113 4.324 ( 0.000 -0.148 4.448) 4.450 4.334 ( 0.000 2.730 -1.007) 2.910 4.390 ( 0.000 0.174 -3.403) 3.408 4.399 ( 0.000 -0.096 -3.472) 3.473 4.577 ( 0.000 -4.746 0.240) 4.752 4.579 ( 0.000 -4.800 0.095) 4.801 5.057 ( 0.000 2.590 4.118) 4.865 5.074 ( 0.000 2.952 2.060) 3.599 5.085 ( 0.000 1.316 0.419) 1.381 5.135 ( 0.000 2.195 -3.744) 4.340 ======================= Grid point 113 (42/48) ======================= q-point: ( 0.17 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 3.422 -5.329 2.626) 6.856 0.647 ( 0.250 -1.991 -1.749) 2.662 0.693 ( -4.645 -1.365 0.185) 4.845 0.780 ( -4.588 2.006 -5.975) 7.796 0.959 ( 1.402 0.944 1.548) 2.292 0.991 ( 2.366 -1.546 -0.957) 2.984 1.093 ( -2.046 3.256 1.184) 4.024 1.101 ( -3.145 1.281 1.422) 3.682 1.149 ( -0.751 -1.920 1.993) 2.867 1.189 ( -0.310 3.597 1.550) 3.929 1.235 ( 0.462 -1.553 3.609) 3.956 1.259 ( 3.174 5.507 -0.801) 6.406 1.289 ( -3.538 0.313 -3.884) 5.263 1.320 ( 0.838 -1.087 -4.586) 4.787 1.442 ( -0.582 1.898 2.729) 3.374 1.471 ( 0.060 2.134 -0.051) 2.135 1.492 ( -2.699 1.621 5.680) 6.494 1.578 ( -0.959 0.998 3.939) 4.175 1.588 ( -2.550 1.602 -0.758) 3.105 1.633 ( -3.167 -0.753 4.181) 5.299 1.660 ( 0.399 2.278 -0.022) 2.313 1.671 ( 1.624 4.594 6.057) 7.773 1.724 ( -1.540 7.915 -1.010) 8.126 1.786 ( -7.025 1.415 3.139) 7.823 1.842 ( -3.178 5.459 -2.793) 6.907 1.911 ( -4.852 3.258 -2.837) 6.497 1.954 ( -2.391 0.553 -0.470) 2.499 2.010 ( -5.696 4.105 -5.514) 8.927 2.052 ( 0.807 -1.552 -0.662) 1.870 2.086 ( -6.290 -1.300 -4.094) 7.617 2.234 ( 1.441 0.411 2.497) 2.912 2.266 ( -0.001 0.146 0.632) 0.649 2.290 ( 1.135 -1.679 1.019) 2.268 2.342 ( -1.785 -0.668 -1.848) 2.655 2.381 ( -0.184 0.786 2.015) 2.170 2.424 ( 1.338 0.350 -0.055) 1.384 2.444 ( -3.641 0.842 -4.176) 5.604 2.462 ( -4.401 1.047 -4.079) 6.092 2.517 ( -0.798 -0.807 2.180) 2.458 2.541 ( 0.940 -0.881 0.247) 1.312 2.595 ( 1.024 -1.035 3.413) 3.711 2.638 ( 0.761 -0.657 -1.097) 1.488 2.785 ( 12.833 2.369 11.925) 17.678 2.928 ( 10.348 -2.396 8.498) 13.603 3.028 ( 13.263 1.685 -10.900) 17.250 3.135 ( 11.551 -2.626 -10.069) 15.547 3.215 ( 0.204 -13.346 0.074) 13.348 3.229 ( -0.443 -14.384 -1.041) 14.429 4.238 ( -2.716 3.008 2.596) 4.813 4.283 ( -2.722 2.990 -2.385) 4.695 4.338 ( 1.386 -0.548 5.010) 5.227 4.368 ( 2.858 1.200 3.452) 4.640 4.425 ( 2.141 -0.644 -3.963) 4.550 4.432 ( 2.542 0.579 -3.124) 4.069 4.573 ( -0.535 -5.049 0.270) 5.084 4.574 ( -0.385 -4.890 0.075) 4.906 4.998 ( -5.116 3.318 2.980) 6.787 5.039 ( -3.088 2.674 1.177) 4.251 5.048 ( -3.500 1.293 -0.486) 3.762 5.066 ( -5.791 2.993 -3.535) 7.416 ======================= Grid point 114 (43/48) ======================= q-point: ( 0.33 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( -0.562 3.951 1.834) 4.392 0.653 ( 2.409 -4.579 1.211) 5.314 0.655 ( -1.202 -1.401 -3.205) 3.698 0.725 ( -0.531 -0.722 -6.738) 6.797 0.950 ( -3.038 -1.293 5.245) 6.198 1.006 ( 0.260 1.380 0.056) 1.405 1.049 ( 0.198 -3.413 -1.006) 3.564 1.053 ( -2.147 5.475 -0.779) 5.932 1.109 ( -2.202 -7.780 -0.775) 8.122 1.138 ( -3.084 0.856 -4.391) 5.433 1.242 ( 0.136 0.673 3.889) 3.950 1.300 ( 2.762 3.146 1.138) 4.338 1.320 ( -3.385 0.063 2.973) 4.505 1.324 ( 0.335 2.178 -0.332) 2.229 1.379 ( -0.582 6.556 -0.139) 6.583 1.425 ( -2.635 1.093 4.745) 5.536 1.486 ( -1.797 1.826 -4.391) 5.083 1.492 ( -4.500 0.552 -1.949) 4.935 1.548 ( -4.046 -1.575 1.082) 4.474 1.567 ( -1.211 0.683 -1.620) 2.135 1.615 ( -0.883 0.181 1.810) 2.022 1.641 ( -0.211 -0.463 -1.425) 1.513 1.679 ( -8.886 2.694 -4.097) 10.149 1.713 ( -3.875 1.497 -5.080) 6.563 1.775 ( 2.548 6.922 4.272) 8.524 1.822 ( 0.691 11.010 -0.596) 11.047 1.851 ( -5.661 8.278 -2.589) 10.358 1.911 ( -0.458 2.786 -5.049) 5.785 2.118 ( 3.875 -2.250 1.473) 4.716 2.136 ( 4.438 -1.737 -0.881) 4.846 2.235 ( -1.380 -0.211 2.444) 2.815 2.262 ( 0.059 -0.097 0.333) 0.352 2.292 ( -1.114 -0.047 -0.296) 1.154 2.304 ( -1.100 -0.166 -0.968) 1.475 2.367 ( -1.426 1.542 -0.247) 2.115 2.376 ( -2.192 1.745 -1.508) 3.182 2.432 ( 1.254 0.642 1.810) 2.294 2.458 ( 1.092 -0.589 -0.887) 1.525 2.517 ( 0.338 -0.557 1.122) 1.297 2.538 ( -1.050 -0.140 -0.141) 1.068 2.614 ( 0.927 -1.034 1.162) 1.811 2.642 ( -0.199 -0.845 -1.097) 1.399 3.078 ( 12.586 0.241 11.931) 17.344 3.162 ( 6.315 -9.003 5.636) 12.357 3.199 ( 0.825 -12.926 1.018) 12.993 3.224 ( 4.724 -8.470 4.423) 10.660 3.258 ( 6.312 1.041 -5.183) 8.234 3.364 ( 6.648 -1.440 -5.333) 8.644 4.190 ( -1.499 3.264 1.497) 3.891 4.227 ( -2.476 3.262 -2.290) 4.692 4.382 ( 2.899 -1.596 5.105) 6.084 4.427 ( 2.672 0.638 2.882) 3.981 4.473 ( 2.163 -1.179 -3.596) 4.359 4.474 ( 1.187 0.231 -1.725) 2.107 4.547 ( -2.122 -6.163 0.571) 6.543 4.560 ( -1.125 -5.239 -0.620) 5.394 4.877 ( -5.172 5.126 -0.505) 7.299 4.913 ( -6.907 5.142 -4.379) 9.660 4.963 ( -3.437 2.089 -0.691) 4.081 4.971 ( -3.683 1.253 -1.500) 4.169 ======================= Grid point 115 (44/48) ======================= q-point: (-0.50 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( -2.558 0.959 0.435) 2.766 0.637 ( 2.558 0.959 0.435) 2.766 0.687 ( -2.839 -0.589 -3.843) 4.814 0.687 ( 2.839 -0.589 -3.843) 4.814 0.954 ( -3.182 -1.864 3.535) 5.108 0.954 ( 3.182 -1.864 3.535) 5.108 1.049 ( -1.318 -1.051 -4.911) 5.192 1.049 ( 1.318 -1.051 -4.911) 5.192 1.096 ( -1.026 -1.330 -0.307) 1.707 1.096 ( 1.026 -1.330 -0.307) 1.707 1.251 ( -1.305 1.276 3.179) 3.665 1.251 ( 1.305 1.276 3.179) 3.665 1.341 ( -3.729 -0.298 -5.648) 6.775 1.341 ( 3.729 -0.298 -5.648) 6.775 1.378 ( -4.357 -0.394 0.309) 4.385 1.378 ( 4.357 -0.394 0.309) 4.385 1.405 ( -1.251 6.901 -2.150) 7.336 1.405 ( 1.251 6.901 -2.150) 7.336 1.553 ( -0.743 1.155 -0.805) 1.591 1.553 ( 0.743 1.155 -0.805) 1.591 1.602 ( -3.689 -0.144 -0.249) 3.700 1.602 ( 3.689 -0.144 -0.249) 3.700 1.657 ( -1.100 -0.879 -0.918) 1.681 1.657 ( 1.100 -0.879 -0.918) 1.681 1.800 ( -0.955 11.607 0.157) 11.647 1.800 ( 0.955 11.607 0.157) 11.647 1.875 ( -2.840 4.528 -0.921) 5.424 1.875 ( 2.840 4.528 -0.921) 5.424 2.183 ( -1.902 -1.633 1.952) 3.177 2.183 ( 1.902 -1.633 1.952) 3.177 2.228 ( -2.537 0.258 -0.845) 2.686 2.228 ( 2.537 0.258 -0.845) 2.686 2.289 ( -0.616 0.151 0.254) 0.684 2.289 ( 0.616 0.151 0.254) 0.684 2.350 ( -0.243 1.627 -0.725) 1.798 2.350 ( 0.243 1.627 -0.725) 1.798 2.465 ( -0.981 -0.489 0.515) 1.211 2.465 ( 0.981 -0.489 0.515) 1.211 2.519 ( -0.245 0.075 0.846) 0.884 2.519 ( 0.245 0.075 0.846) 0.884 2.632 ( -0.692 -1.089 -0.541) 1.399 2.632 ( 0.692 -1.089 -0.541) 1.399 3.185 ( -0.185 -15.562 0.165) 15.564 3.185 ( 0.185 -15.562 0.165) 15.564 3.282 ( -4.412 1.353 4.528) 6.465 3.282 ( 4.412 1.353 4.528) 6.465 3.388 ( -4.683 -1.399 4.927) 6.940 3.388 ( 4.683 -1.399 4.927) 6.940 4.186 ( -1.134 3.417 -1.094) 3.762 4.186 ( 1.134 3.417 -1.094) 3.762 4.462 ( -3.498 -2.339 2.739) 5.021 4.462 ( 3.498 -2.339 2.739) 5.021 4.474 ( -0.585 0.126 1.320) 1.449 4.474 ( 0.585 0.126 1.320) 1.449 4.527 ( -1.706 -5.667 -2.778) 6.538 4.527 ( 1.706 -5.667 -2.778) 6.538 4.824 ( -0.783 6.390 -3.665) 7.408 4.824 ( 0.783 6.390 -3.665) 7.408 4.924 ( -0.236 1.515 -2.178) 2.663 4.924 ( 0.236 1.515 -2.178) 2.663 ======================= Grid point 119 (45/48) ======================= q-point: ( 0.00 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.499 ( 0.000 0.557 -1.715) 1.803 0.542 ( 0.000 -3.876 -6.100) 7.228 0.830 ( 0.000 0.535 -0.323) 0.625 0.846 ( 0.000 3.227 -0.764) 3.317 0.872 ( 0.000 -2.635 1.886) 3.240 0.920 ( 0.000 -3.069 -1.976) 3.650 1.116 ( 0.000 1.307 2.103) 2.476 1.138 ( 0.000 -1.130 0.136) 1.138 1.192 ( 0.000 0.320 4.980) 4.991 1.202 ( 0.000 -1.073 4.139) 4.276 1.271 ( 0.000 2.449 -2.571) 3.551 1.289 ( 0.000 1.224 -4.927) 5.077 1.365 ( 0.000 1.845 0.629) 1.949 1.373 ( 0.000 1.279 -1.035) 1.646 1.466 ( 0.000 1.553 2.709) 3.123 1.489 ( 0.000 -0.715 1.015) 1.241 1.512 ( 0.000 1.344 1.815) 2.258 1.532 ( 0.000 -0.765 1.900) 2.048 1.617 ( 0.000 0.109 1.548) 1.552 1.642 ( 0.000 -2.087 -0.361) 2.118 1.683 ( 0.000 4.878 6.849) 8.409 1.782 ( 0.000 -4.203 2.726) 5.009 1.862 ( 0.000 -0.581 -4.678) 4.714 1.878 ( 0.000 -1.460 -1.981) 2.461 1.974 ( 0.000 11.579 5.786) 12.944 2.026 ( 0.000 8.205 1.590) 8.358 2.067 ( 0.000 0.296 2.007) 2.028 2.083 ( 0.000 7.712 0.361) 7.720 2.154 ( 0.000 -4.035 6.089) 7.305 2.219 ( 0.000 6.097 0.988) 6.177 2.248 ( 0.000 2.163 -0.327) 2.187 2.251 ( 0.000 0.254 -1.185) 1.212 2.330 ( 0.000 -4.144 -0.750) 4.211 2.330 ( 0.000 8.112 1.372) 8.227 2.377 ( 0.000 -1.241 4.893) 5.048 2.414 ( 0.000 0.010 1.611) 1.611 2.468 ( 0.000 3.081 5.047) 5.913 2.507 ( 0.000 -0.932 3.196) 3.329 2.520 ( 0.000 -1.782 1.174) 2.134 2.544 ( 0.000 -3.084 -0.785) 3.182 2.593 ( 0.000 3.538 -5.192) 6.283 2.612 ( 0.000 1.229 -7.205) 7.309 2.719 ( 0.000 -5.176 -4.904) 7.131 2.726 ( 0.000 -4.294 -4.624) 6.310 2.859 ( 0.000 -0.283 -3.956) 3.966 2.897 ( 0.000 -1.753 -6.612) 6.841 2.948 ( 0.000 -11.900 -1.411) 11.983 2.952 ( 0.000 -9.760 -1.704) 9.907 4.315 ( 0.000 0.240 4.356) 4.362 4.319 ( 0.000 -0.229 4.423) 4.428 4.374 ( 0.000 4.344 0.144) 4.346 4.392 ( 0.000 0.843 -2.942) 3.060 4.396 ( 0.000 1.077 -2.415) 2.644 4.405 ( 0.000 3.046 -1.807) 3.541 4.480 ( 0.000 -5.541 0.515) 5.565 4.486 ( 0.000 -4.928 -0.248) 4.934 5.098 ( 0.000 1.527 3.123) 3.476 5.106 ( 0.000 0.597 1.769) 1.867 5.130 ( 0.000 2.686 -0.107) 2.688 5.157 ( 0.000 -0.068 -2.498) 2.499 ======================= Grid point 120 (46/48) ======================= q-point: ( 0.17 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 3.374 0.241 -1.751) 3.809 0.571 ( 2.504 -3.306 -5.378) 6.791 0.772 ( -3.234 6.013 2.321) 7.211 0.832 ( -2.380 3.181 -4.555) 6.044 0.889 ( 0.559 -4.369 2.159) 4.905 0.935 ( 0.885 -4.982 -2.434) 5.615 1.075 ( -5.134 -0.806 2.524) 5.777 1.096 ( -4.440 -2.239 0.058) 4.973 1.154 ( -1.491 2.001 5.407) 5.955 1.192 ( 0.272 -2.198 5.023) 5.490 1.261 ( -2.765 1.881 -4.440) 5.559 1.290 ( -0.146 -1.588 -4.521) 4.794 1.334 ( 1.086 3.636 0.896) 3.899 1.352 ( 1.162 2.099 -0.681) 2.494 1.469 ( -0.806 1.301 4.165) 4.437 1.489 ( -1.377 -0.406 3.815) 4.076 1.529 ( 0.429 2.440 -0.167) 2.483 1.569 ( -0.998 -0.911 1.393) 1.941 1.579 ( 1.277 -0.881 -2.077) 2.592 1.598 ( -2.199 -1.903 0.331) 2.927 1.722 ( -6.068 3.030 5.213) 8.554 1.759 ( -9.629 -1.089 4.076) 10.513 1.783 ( -0.019 6.329 7.770) 10.021 1.898 ( 3.513 -5.499 3.469) 7.390 1.923 ( 1.580 3.923 -5.251) 6.742 1.977 ( -6.848 6.522 -5.420) 10.900 1.992 ( 0.577 -1.722 -3.065) 3.562 2.018 ( -9.276 2.496 -5.369) 11.004 2.146 ( -2.596 9.088 -0.458) 9.463 2.166 ( -2.900 10.181 -2.429) 10.861 2.241 ( 1.569 -2.783 2.354) 3.968 2.271 ( 1.674 2.947 1.374) 3.658 2.291 ( -0.957 1.765 -0.122) 2.011 2.326 ( -0.068 3.462 -1.905) 3.952 2.394 ( 0.551 -1.194 1.287) 1.840 2.422 ( 0.544 -1.531 -0.054) 1.625 2.461 ( -2.685 0.938 -2.117) 3.545 2.477 ( -1.666 0.473 -2.489) 3.032 2.499 ( -1.496 -1.454 0.612) 2.174 2.519 ( -0.838 -1.567 -1.202) 2.145 2.603 ( 2.073 4.044 4.117) 6.132 2.644 ( 0.649 2.443 -0.213) 2.537 2.785 ( 7.008 -7.668 7.211) 12.645 2.807 ( 5.844 -13.811 4.775) 15.738 2.935 ( 3.263 -7.583 2.464) 8.615 2.959 ( 4.637 -7.127 4.183) 9.476 3.075 ( 12.268 1.980 -10.383) 16.194 3.116 ( 12.267 -2.262 -10.296) 16.175 4.290 ( -1.715 2.424 3.525) 4.609 4.323 ( 0.291 -1.232 4.574) 4.746 4.344 ( -2.158 3.449 -2.223) 4.636 4.395 ( 0.625 -0.781 -1.864) 2.115 4.410 ( 1.503 1.575 0.424) 2.218 4.448 ( 2.090 1.200 -2.289) 3.324 4.480 ( 0.088 -4.769 0.496) 4.796 4.489 ( 0.200 -3.586 -0.448) 3.619 5.050 ( -4.112 2.007 2.181) 5.069 5.065 ( -3.553 0.319 0.947) 3.691 5.089 ( -3.684 2.201 -0.729) 4.353 5.104 ( -4.664 0.699 -2.707) 5.438 ======================= Grid point 121 (47/48) ======================= q-point: ( 0.33 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 4.176 0.358 -1.368) 4.409 0.629 ( 2.630 -0.046 -2.229) 3.448 0.727 ( -0.659 7.086 -0.789) 7.160 0.767 ( -2.874 3.881 -4.676) 6.722 0.891 ( -0.760 -4.998 1.529) 5.282 0.919 ( -1.968 -7.559 -0.217) 7.814 0.979 ( -2.408 -1.983 0.534) 3.164 0.990 ( -4.456 -3.251 0.850) 5.581 1.140 ( 0.106 3.811 2.080) 4.343 1.197 ( -0.953 0.720 -2.828) 3.070 1.216 ( -0.507 -0.238 1.977) 2.055 1.269 ( -1.694 -3.069 -1.880) 3.977 1.353 ( -3.168 1.211 3.207) 4.668 1.360 ( -1.320 0.738 3.430) 3.748 1.442 ( -2.557 1.398 1.156) 3.135 1.458 ( -1.279 0.091 -1.126) 1.706 1.502 ( -3.430 1.477 1.339) 3.968 1.524 ( -4.011 -0.039 1.567) 4.306 1.537 ( 1.700 2.564 -2.056) 3.700 1.584 ( 0.602 -0.888 -3.432) 3.595 1.613 ( -2.032 0.233 -1.250) 2.397 1.626 ( -0.659 -0.915 -2.018) 2.312 1.721 ( -10.385 1.639 -5.505) 11.867 1.733 ( -9.758 0.337 -6.596) 11.783 1.890 ( 3.719 6.378 4.876) 8.848 1.965 ( 0.926 3.667 -2.917) 4.776 1.992 ( 1.721 -1.858 2.060) 3.265 2.029 ( 0.100 -0.163 -1.929) 1.938 2.161 ( 2.658 9.931 0.946) 10.324 2.176 ( 3.385 8.689 -0.710) 9.352 2.266 ( -0.007 2.353 2.093) 3.149 2.276 ( 0.330 5.215 1.531) 5.445 2.291 ( 0.137 -0.753 -0.485) 0.907 2.314 ( -1.437 5.789 -1.927) 6.268 2.393 ( -0.747 -0.120 0.609) 0.971 2.401 ( -1.678 0.755 -0.978) 2.084 2.436 ( 0.940 -1.400 0.856) 1.891 2.459 ( -0.357 2.540 -0.959) 2.739 2.502 ( 0.748 -1.801 0.741) 2.086 2.518 ( 0.010 -2.739 -0.635) 2.812 2.615 ( 0.126 2.806 1.540) 3.204 2.640 ( -0.678 2.010 -0.770) 2.257 2.836 ( -0.611 -19.678 0.666) 19.699 2.843 ( -0.495 -19.701 0.088) 19.707 3.130 ( 11.724 1.967 10.948) 16.161 3.168 ( 11.735 -2.081 11.130) 16.307 3.292 ( 6.634 2.200 -5.311) 8.778 3.332 ( 6.658 -2.109 -5.360) 8.804 4.259 ( -0.921 4.135 2.019) 4.693 4.300 ( -2.024 4.669 -2.143) 5.522 4.333 ( 0.865 -3.731 3.619) 5.269 4.396 ( -0.700 -5.691 -2.573) 6.284 4.448 ( 1.802 1.138 1.927) 2.873 4.479 ( 0.591 -0.628 -0.562) 1.029 4.484 ( 0.344 -1.694 -0.350) 1.763 4.491 ( -0.098 -0.999 -0.503) 1.123 4.955 ( -4.041 2.982 -0.402) 5.038 4.978 ( -4.200 0.882 -2.030) 4.747 4.991 ( -4.822 1.350 -2.234) 5.483 4.997 ( -4.259 1.044 -2.043) 4.838 ======================= Grid point 122 (48/48) ======================= q-point: (-0.50 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( -0.643 4.068 -0.168) 4.122 0.672 ( 0.643 4.068 -0.168) 4.122 0.728 ( -0.803 0.716 -3.163) 3.341 0.728 ( 0.803 0.716 -3.163) 3.341 0.886 ( -1.889 -1.508 0.759) 2.533 0.886 ( 1.889 -1.508 0.759) 2.533 0.948 ( -0.686 -6.195 -0.805) 6.284 0.948 ( 0.686 -6.195 -0.805) 6.284 1.160 ( -1.690 4.221 -0.705) 4.601 1.160 ( 1.690 4.221 -0.705) 4.601 1.232 ( -1.407 -3.285 0.516) 3.611 1.232 ( 1.407 -3.285 0.516) 3.611 1.338 ( -3.932 0.532 -3.466) 5.269 1.338 ( 3.932 0.532 -3.466) 5.269 1.354 ( -3.593 -1.101 -1.833) 4.181 1.354 ( 3.593 -1.101 -1.833) 4.181 1.520 ( -1.493 4.441 0.570) 4.719 1.520 ( 1.493 4.441 0.570) 4.719 1.568 ( -0.490 -0.622 -0.404) 0.888 1.568 ( 0.490 -0.622 -0.404) 0.888 1.606 ( -3.027 0.949 -2.250) 3.889 1.606 ( 3.027 0.949 -2.250) 3.889 1.632 ( -1.286 -1.638 -2.030) 2.909 1.632 ( 1.286 -1.638 -2.030) 2.909 1.951 ( -1.943 5.338 1.033) 5.774 1.951 ( 1.943 5.338 1.033) 5.774 2.015 ( -0.966 1.290 -0.232) 1.628 2.015 ( 0.966 1.290 -0.232) 1.628 2.230 ( -2.889 6.902 2.113) 7.775 2.230 ( 2.889 6.902 2.113) 7.775 2.253 ( -3.285 2.818 -0.369) 4.344 2.253 ( 3.285 2.818 -0.369) 4.344 2.293 ( -0.358 4.668 0.109) 4.683 2.293 ( 0.358 4.668 0.109) 4.683 2.383 ( -0.472 1.225 -0.742) 1.508 2.383 ( 0.472 1.225 -0.742) 1.508 2.455 ( -0.467 0.224 0.380) 0.643 2.455 ( 0.467 0.224 0.380) 0.643 2.512 ( -0.359 -1.643 0.276) 1.704 2.512 ( 0.359 -1.643 0.276) 1.704 2.624 ( -0.723 1.566 -0.253) 1.743 2.624 ( 0.723 1.566 -0.253) 1.743 2.830 ( -0.297 -20.750 -0.068) 20.752 2.830 ( 0.297 -20.750 -0.068) 20.752 3.316 ( -4.516 2.189 4.690) 6.869 3.316 ( 4.516 2.189 4.690) 6.869 3.356 ( -4.605 -2.092 4.801) 6.974 3.356 ( 4.605 -2.092 4.801) 6.974 4.262 ( -1.243 4.936 -0.865) 5.163 4.262 ( 1.243 4.936 -0.865) 5.163 4.365 ( -1.947 -6.291 -0.105) 6.586 4.365 ( 1.947 -6.291 -0.105) 6.586 4.479 ( -0.862 0.316 0.755) 1.189 4.479 ( 0.862 0.316 0.755) 1.189 4.486 ( -0.198 -0.605 -0.042) 0.638 4.486 ( 0.198 -0.605 -0.042) 0.638 4.915 ( -0.733 3.334 -2.909) 4.485 4.915 ( 0.733 3.334 -2.909) 4.485 4.943 ( -0.311 0.058 -2.431) 2.451 4.943 ( 0.311 0.058 -2.431) 2.451 =================== 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 3/12600 10.0 12.675 13.702 10.219 0.000 0.000 -0.000 3/12600 20.0 3.268 3.439 2.552 0.000 0.000 0.000 3/12600 30.0 2.039 2.127 1.629 0.000 0.000 -0.000 3/12600 40.0 1.591 1.668 1.297 0.000 0.000 -0.000 3/12600 50.0 1.335 1.410 1.102 0.000 0.000 -0.000 3/12600 60.0 1.156 1.230 0.963 0.000 0.000 -0.000 3/12600 70.0 1.019 1.092 0.855 0.000 0.000 -0.000 3/12600 80.0 0.911 0.982 0.768 0.000 0.000 -0.000 3/12600 90.0 0.824 0.891 0.697 0.000 0.000 -0.000 3/12600 100.0 0.751 0.815 0.637 0.000 0.000 -0.000 3/12600 110.0 0.689 0.750 0.586 0.000 0.000 -0.000 3/12600 120.0 0.637 0.695 0.542 0.000 0.000 -0.000 3/12600 130.0 0.592 0.647 0.504 0.000 0.000 -0.000 3/12600 140.0 0.552 0.605 0.471 0.000 0.000 -0.000 3/12600 150.0 0.518 0.568 0.442 0.000 0.000 -0.000 3/12600 160.0 0.487 0.535 0.416 0.000 0.000 -0.000 3/12600 170.0 0.460 0.505 0.393 0.000 0.000 -0.000 3/12600 180.0 0.436 0.479 0.373 0.000 0.000 -0.000 3/12600 190.0 0.414 0.455 0.354 0.000 0.000 -0.000 3/12600 200.0 0.394 0.434 0.337 0.000 0.000 -0.000 3/12600 210.0 0.376 0.414 0.322 0.000 0.000 -0.000 3/12600 220.0 0.359 0.396 0.308 0.000 0.000 -0.000 3/12600 230.0 0.344 0.379 0.295 0.000 0.000 -0.000 3/12600 240.0 0.330 0.364 0.283 0.000 0.000 -0.000 3/12600 250.0 0.317 0.350 0.272 0.000 0.000 -0.000 3/12600 260.0 0.305 0.337 0.262 0.000 0.000 -0.000 3/12600 270.0 0.294 0.325 0.252 0.000 0.000 -0.000 3/12600 280.0 0.284 0.314 0.244 0.000 0.000 -0.000 3/12600 290.0 0.274 0.303 0.235 0.000 0.000 -0.000 3/12600 300.0 0.265 0.293 0.228 0.000 0.000 -0.000 3/12600 310.0 0.257 0.284 0.221 0.000 0.000 -0.000 3/12600 320.0 0.249 0.275 0.214 0.000 0.000 -0.000 3/12600 330.0 0.242 0.267 0.207 0.000 0.000 -0.000 3/12600 340.0 0.235 0.260 0.201 0.000 0.000 -0.000 3/12600 350.0 0.228 0.252 0.196 0.000 0.000 -0.000 3/12600 360.0 0.222 0.245 0.190 0.000 0.000 -0.000 3/12600 370.0 0.216 0.239 0.185 0.000 0.000 -0.000 3/12600 380.0 0.210 0.233 0.181 0.000 0.000 -0.000 3/12600 390.0 0.205 0.227 0.176 0.000 0.000 -0.000 3/12600 400.0 0.200 0.221 0.172 0.000 0.000 -0.000 3/12600 410.0 0.195 0.216 0.168 0.000 0.000 -0.000 3/12600 420.0 0.190 0.211 0.164 0.000 0.000 -0.000 3/12600 430.0 0.186 0.206 0.160 0.000 0.000 -0.000 3/12600 440.0 0.182 0.202 0.156 0.000 0.000 -0.000 3/12600 450.0 0.178 0.197 0.153 0.000 0.000 -0.000 3/12600 460.0 0.174 0.193 0.150 0.000 0.000 -0.000 3/12600 470.0 0.170 0.189 0.146 0.000 0.000 -0.000 3/12600 480.0 0.167 0.185 0.143 0.000 0.000 -0.000 3/12600 490.0 0.164 0.181 0.140 0.000 0.000 -0.000 3/12600 500.0 0.160 0.178 0.138 0.000 0.000 -0.000 3/12600 510.0 0.157 0.174 0.135 0.000 0.000 -0.000 3/12600 520.0 0.154 0.171 0.132 0.000 0.000 -0.000 3/12600 530.0 0.151 0.168 0.130 0.000 0.000 -0.000 3/12600 540.0 0.148 0.165 0.128 0.000 0.000 -0.000 3/12600 550.0 0.146 0.162 0.125 0.000 0.000 -0.000 3/12600 560.0 0.143 0.159 0.123 0.000 0.000 -0.000 3/12600 570.0 0.141 0.156 0.121 0.000 0.000 -0.000 3/12600 580.0 0.138 0.153 0.119 0.000 0.000 -0.000 3/12600 590.0 0.136 0.151 0.117 0.000 0.000 -0.000 3/12600 600.0 0.134 0.148 0.115 0.000 0.000 -0.000 3/12600 610.0 0.132 0.146 0.113 0.000 0.000 -0.000 3/12600 620.0 0.129 0.144 0.111 0.000 0.000 -0.000 3/12600 630.0 0.127 0.141 0.109 0.000 0.000 -0.000 3/12600 640.0 0.125 0.139 0.108 0.000 0.000 -0.000 3/12600 650.0 0.124 0.137 0.106 0.000 0.000 -0.000 3/12600 660.0 0.122 0.135 0.105 0.000 0.000 -0.000 3/12600 670.0 0.120 0.133 0.103 0.000 0.000 -0.000 3/12600 680.0 0.118 0.131 0.101 0.000 0.000 -0.000 3/12600 690.0 0.116 0.129 0.100 0.000 0.000 -0.000 3/12600 700.0 0.115 0.127 0.099 0.000 0.000 -0.000 3/12600 710.0 0.113 0.125 0.097 0.000 0.000 -0.000 3/12600 720.0 0.112 0.124 0.096 0.000 0.000 -0.000 3/12600 730.0 0.110 0.122 0.095 0.000 0.000 -0.000 3/12600 740.0 0.109 0.120 0.093 0.000 0.000 -0.000 3/12600 750.0 0.107 0.119 0.092 0.000 0.000 -0.000 3/12600 760.0 0.106 0.117 0.091 0.000 0.000 -0.000 3/12600 770.0 0.104 0.116 0.090 0.000 0.000 -0.000 3/12600 780.0 0.103 0.114 0.089 0.000 0.000 -0.000 3/12600 790.0 0.102 0.113 0.087 0.000 0.000 -0.000 3/12600 800.0 0.100 0.111 0.086 0.000 0.000 -0.000 3/12600 810.0 0.099 0.110 0.085 0.000 0.000 -0.000 3/12600 820.0 0.098 0.109 0.084 0.000 0.000 -0.000 3/12600 830.0 0.097 0.107 0.083 0.000 0.000 -0.000 3/12600 840.0 0.096 0.106 0.082 0.000 0.000 -0.000 3/12600 850.0 0.095 0.105 0.081 0.000 0.000 -0.000 3/12600 860.0 0.093 0.104 0.080 0.000 0.000 -0.000 3/12600 870.0 0.092 0.103 0.079 0.000 0.000 -0.000 3/12600 880.0 0.091 0.101 0.078 0.000 0.000 -0.000 3/12600 890.0 0.090 0.100 0.078 0.000 0.000 -0.000 3/12600 900.0 0.089 0.099 0.077 0.000 0.000 -0.000 3/12600 910.0 0.088 0.098 0.076 0.000 0.000 -0.000 3/12600 920.0 0.087 0.097 0.075 0.000 0.000 -0.000 3/12600 930.0 0.086 0.096 0.074 0.000 0.000 -0.000 3/12600 940.0 0.086 0.095 0.074 0.000 0.000 -0.000 3/12600 950.0 0.085 0.094 0.073 0.000 0.000 -0.000 3/12600 960.0 0.084 0.093 0.072 0.000 0.000 -0.000 3/12600 970.0 0.083 0.092 0.071 0.000 0.000 -0.000 3/12600 980.0 0.082 0.091 0.071 0.000 0.000 -0.000 3/12600 990.0 0.081 0.090 0.070 0.000 0.000 -0.000 3/12600 1000.0 0.080 0.089 0.069 0.000 0.000 -0.000 3/12600 Thermal conductivity related properties were written into "kappa-m657.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:27:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|