----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:56:48]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmc2_1 (36) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.495639960000000 -3.691343060000001 0.000000000000000 b 5.495639960000000 3.691343060000001 0.000000000000000 c 0.000000000000000 0.000000000000000 6.061611310000000 Atomic positions (fractional): *1 O 0.63794224485472 0.36205775514528 0.33934681032048 15.999 2 O 0.36205775514528 0.63794224485472 0.83934681032048 15.999 *3 O 0.84675909495759 0.89449288359578 0.99932291479172 15.999 4 O 0.15324090504241 0.10550711640422 0.49932291479172 15.999 5 O 0.10550711640422 0.15324090504241 0.99932291479172 15.999 6 O 0.89449288359578 0.84675909495759 0.49932291479172 15.999 *7 Rb 0.48100260459632 0.19480204721954 0.73073451331075 85.468 8 Rb 0.19480204721954 0.48100260459632 0.23073451331075 85.468 9 Rb 0.51899739540368 0.80519795278046 0.23073451331075 85.468 10 Rb 0.80519795278046 0.51899739540368 0.73073451331075 85.468 *11 Pb 0.90657266976229 0.09342733023771 0.26053831347457 207.200 12 Pb 0.09342733023771 0.90657266976229 0.76053831347457 207.200 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.991279920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.382686120000002 0.000000000000000 c 0.000000000000000 0.000000000000000 6.061611310000000 Atomic positions (fractional): *1 O 0.50000000000000 0.86205775514528 0.33934681032048 15.999 > 1 2 O 0.50000000000000 0.13794224485472 0.83934681032048 15.999 > 2 *3 O 0.87062598927668 0.02386689431910 0.99932291479172 15.999 > 3 4 O 0.12937401072332 0.97613310568091 0.49932291479172 15.999 > 4 5 O 0.12937401072332 0.02386689431910 0.99932291479172 15.999 > 5 6 O 0.87062598927668 0.97613310568091 0.49932291479172 15.999 > 6 7 O 0.00000000000000 0.36205775514528 0.33934681032048 15.999 > 1 8 O 0.00000000000000 0.63794224485472 0.83934681032048 15.999 > 2 9 O 0.37062598927668 0.52386689431909 0.99932291479172 15.999 > 3 10 O 0.62937401072332 0.47613310568090 0.49932291479172 15.999 > 4 11 O 0.62937401072332 0.52386689431909 0.99932291479172 15.999 > 5 12 O 0.37062598927668 0.47613310568090 0.49932291479172 15.999 > 6 *13 Rb 0.33790232590793 0.85689972131161 0.73073451331075 85.468 > 7 14 Rb 0.33790232590793 0.14310027868839 0.23073451331075 85.468 > 8 15 Rb 0.66209767409207 0.14310027868839 0.23073451331075 85.468 > 9 16 Rb 0.66209767409207 0.85689972131161 0.73073451331075 85.468 > 10 17 Rb 0.83790232590793 0.35689972131161 0.73073451331075 85.468 > 7 18 Rb 0.83790232590793 0.64310027868839 0.23073451331075 85.468 > 8 19 Rb 0.16209767409207 0.64310027868839 0.23073451331075 85.468 > 9 20 Rb 0.16209767409207 0.35689972131161 0.73073451331075 85.468 > 10 *21 Pb 0.50000000000000 0.59342733023771 0.26053831347457 207.200 > 11 22 Pb 0.50000000000000 0.40657266976229 0.76053831347457 207.200 > 12 23 Pb 0.00000000000000 0.09342733023771 0.26053831347457 207.200 > 11 24 Pb 0.00000000000000 0.90657266976229 0.76053831347457 207.200 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.991279920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.765372240000003 0.000000000000000 c 0.000000000000000 0.000000000000000 12.123222620000000 Atomic positions (fractional): *1 O 0.50000000000000 0.43102887757264 0.16967340516024 15.999 > 1 2 O 0.50000000000000 0.93102887757264 0.16967340516024 15.999 > 1 3 O 0.50000000000000 0.43102887757264 0.66967340516024 15.999 > 1 4 O 0.50000000000000 0.93102887757264 0.66967340516024 15.999 > 1 5 O 0.50000000000000 0.06897112242736 0.41967340516024 15.999 > 2 6 O 0.50000000000000 0.56897112242736 0.41967340516024 15.999 > 2 7 O 0.50000000000000 0.06897112242736 0.91967340516024 15.999 > 2 8 O 0.50000000000000 0.56897112242736 0.91967340516024 15.999 > 2 *9 O 0.87062598927668 0.01193344715955 0.49966145739586 15.999 > 3 10 O 0.87062598927668 0.51193344715955 0.49966145739586 15.999 > 3 11 O 0.87062598927668 0.01193344715955 0.99966145739586 15.999 > 3 12 O 0.87062598927668 0.51193344715955 0.99966145739586 15.999 > 3 13 O 0.12937401072332 0.48806655284045 0.24966145739586 15.999 > 4 14 O 0.12937401072332 0.98806655284045 0.24966145739586 15.999 > 4 15 O 0.12937401072332 0.48806655284045 0.74966145739586 15.999 > 4 16 O 0.12937401072332 0.98806655284045 0.74966145739586 15.999 > 4 17 O 0.12937401072332 0.01193344715955 0.49966145739586 15.999 > 5 18 O 0.12937401072332 0.51193344715955 0.49966145739586 15.999 > 5 19 O 0.12937401072332 0.01193344715955 0.99966145739586 15.999 > 5 20 O 0.12937401072332 0.51193344715955 0.99966145739586 15.999 > 5 21 O 0.87062598927668 0.48806655284045 0.24966145739586 15.999 > 6 22 O 0.87062598927668 0.98806655284045 0.24966145739586 15.999 > 6 23 O 0.87062598927668 0.48806655284045 0.74966145739586 15.999 > 6 24 O 0.87062598927668 0.98806655284045 0.74966145739586 15.999 > 6 25 O 0.00000000000000 0.18102887757264 0.16967340516024 15.999 > 1 26 O 0.00000000000000 0.68102887757264 0.16967340516024 15.999 > 1 27 O 0.00000000000000 0.18102887757264 0.66967340516024 15.999 > 1 28 O 0.00000000000000 0.68102887757264 0.66967340516024 15.999 > 1 29 O 0.00000000000000 0.31897112242736 0.41967340516024 15.999 > 2 30 O 0.00000000000000 0.81897112242736 0.41967340516024 15.999 > 2 31 O 0.00000000000000 0.31897112242736 0.91967340516024 15.999 > 2 32 O 0.00000000000000 0.81897112242736 0.91967340516024 15.999 > 2 33 O 0.37062598927668 0.26193344715955 0.49966145739586 15.999 > 3 34 O 0.37062598927668 0.76193344715955 0.49966145739586 15.999 > 3 35 O 0.37062598927668 0.26193344715955 0.99966145739586 15.999 > 3 36 O 0.37062598927668 0.76193344715955 0.99966145739586 15.999 > 3 37 O 0.62937401072332 0.23806655284045 0.24966145739586 15.999 > 4 38 O 0.62937401072332 0.73806655284045 0.24966145739586 15.999 > 4 39 O 0.62937401072332 0.23806655284045 0.74966145739586 15.999 > 4 40 O 0.62937401072332 0.73806655284045 0.74966145739586 15.999 > 4 41 O 0.62937401072332 0.26193344715955 0.49966145739586 15.999 > 5 42 O 0.62937401072332 0.76193344715955 0.49966145739586 15.999 > 5 43 O 0.62937401072332 0.26193344715955 0.99966145739586 15.999 > 5 44 O 0.62937401072332 0.76193344715955 0.99966145739586 15.999 > 5 45 O 0.37062598927668 0.23806655284045 0.24966145739586 15.999 > 6 46 O 0.37062598927668 0.73806655284045 0.24966145739586 15.999 > 6 47 O 0.37062598927668 0.23806655284045 0.74966145739586 15.999 > 6 48 O 0.37062598927668 0.73806655284045 0.74966145739586 15.999 > 6 *49 Rb 0.33790232590793 0.42844986065580 0.36536725665537 85.468 > 7 50 Rb 0.33790232590793 0.92844986065580 0.36536725665537 85.468 > 7 51 Rb 0.33790232590793 0.42844986065580 0.86536725665537 85.468 > 7 52 Rb 0.33790232590793 0.92844986065580 0.86536725665537 85.468 > 7 53 Rb 0.33790232590793 0.07155013934420 0.11536725665537 85.468 > 8 54 Rb 0.33790232590793 0.57155013934420 0.11536725665537 85.468 > 8 55 Rb 0.33790232590793 0.07155013934420 0.61536725665537 85.468 > 8 56 Rb 0.33790232590793 0.57155013934420 0.61536725665537 85.468 > 8 57 Rb 0.66209767409207 0.07155013934420 0.11536725665537 85.468 > 9 58 Rb 0.66209767409207 0.57155013934420 0.11536725665537 85.468 > 9 59 Rb 0.66209767409207 0.07155013934420 0.61536725665537 85.468 > 9 60 Rb 0.66209767409207 0.57155013934420 0.61536725665537 85.468 > 9 61 Rb 0.66209767409207 0.42844986065580 0.36536725665537 85.468 > 10 62 Rb 0.66209767409207 0.92844986065580 0.36536725665537 85.468 > 10 63 Rb 0.66209767409207 0.42844986065580 0.86536725665537 85.468 > 10 64 Rb 0.66209767409207 0.92844986065580 0.86536725665537 85.468 > 10 65 Rb 0.83790232590793 0.17844986065580 0.36536725665537 85.468 > 7 66 Rb 0.83790232590793 0.67844986065580 0.36536725665537 85.468 > 7 67 Rb 0.83790232590793 0.17844986065580 0.86536725665537 85.468 > 7 68 Rb 0.83790232590793 0.67844986065580 0.86536725665537 85.468 > 7 69 Rb 0.83790232590793 0.32155013934420 0.11536725665537 85.468 > 8 70 Rb 0.83790232590793 0.82155013934420 0.11536725665537 85.468 > 8 71 Rb 0.83790232590793 0.32155013934420 0.61536725665537 85.468 > 8 72 Rb 0.83790232590793 0.82155013934420 0.61536725665537 85.468 > 8 73 Rb 0.16209767409207 0.32155013934420 0.11536725665537 85.468 > 9 74 Rb 0.16209767409207 0.82155013934420 0.11536725665537 85.468 > 9 75 Rb 0.16209767409207 0.32155013934420 0.61536725665537 85.468 > 9 76 Rb 0.16209767409207 0.82155013934420 0.61536725665537 85.468 > 9 77 Rb 0.16209767409207 0.17844986065580 0.36536725665537 85.468 > 10 78 Rb 0.16209767409207 0.67844986065580 0.36536725665537 85.468 > 10 79 Rb 0.16209767409207 0.17844986065580 0.86536725665537 85.468 > 10 80 Rb 0.16209767409207 0.67844986065580 0.86536725665537 85.468 > 10 *81 Pb 0.50000000000000 0.29671366511885 0.13026915673729 207.200 > 11 82 Pb 0.50000000000000 0.79671366511885 0.13026915673729 207.200 > 11 83 Pb 0.50000000000000 0.29671366511885 0.63026915673729 207.200 > 11 84 Pb 0.50000000000000 0.79671366511885 0.63026915673729 207.200 > 11 85 Pb 0.50000000000000 0.20328633488115 0.38026915673729 207.200 > 12 86 Pb 0.50000000000000 0.70328633488115 0.38026915673729 207.200 > 12 87 Pb 0.50000000000000 0.20328633488115 0.88026915673729 207.200 > 12 88 Pb 0.50000000000000 0.70328633488115 0.88026915673729 207.200 > 12 89 Pb 0.00000000000000 0.04671366511885 0.13026915673729 207.200 > 11 90 Pb 0.00000000000000 0.54671366511885 0.13026915673729 207.200 > 11 91 Pb 0.00000000000000 0.04671366511885 0.63026915673729 207.200 > 11 92 Pb 0.00000000000000 0.54671366511885 0.63026915673729 207.200 > 11 93 Pb 0.00000000000000 0.45328633488115 0.38026915673729 207.200 > 12 94 Pb 0.00000000000000 0.95328633488115 0.38026915673729 207.200 > 12 95 Pb 0.00000000000000 0.45328633488115 0.88026915673729 207.200 > 12 96 Pb 0.00000000000000 0.95328633488115 0.88026915673729 207.200 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3853879 0.0000000 0.0000000 0.0000000 3.5901604 0.0000000 0.0000000 0.0000000 4.5797182 -------------------------- Born effective charges -------------------------- 1 O -1.4072613 0.0000000 0.0000000 0.0000000 -2.4019594 -0.1398180 0.0000000 0.0699154 -1.6340991 2 O -1.4072613 0.0000000 0.0000000 0.0000000 -2.4019594 0.1398180 0.0000000 -0.0699154 -1.6340991 3 O -1.7025775 0.1112748 -0.0334387 0.1085921 -1.4928157 -0.3244098 -0.0451559 -0.5044862 -2.6172327 4 O -1.7025775 0.1112748 0.0334387 0.1085921 -1.4928157 0.3244098 0.0451559 0.5044862 -2.6172327 5 O -1.7025775 -0.1112748 0.0334387 -0.1085921 -1.4928157 -0.3244098 0.0451559 -0.5044862 -2.6172327 6 O -1.7025775 -0.1112748 -0.0334387 -0.1085921 -1.4928157 0.3244098 -0.0451559 0.5044862 -2.6172327 7 Rb 1.3266275 -0.1664714 -0.0214043 -0.0410901 1.2777011 0.0937441 -0.0872639 -0.0197765 1.1503096 8 Rb 1.3266275 0.1664714 -0.0214043 0.0410901 1.2777011 -0.0937441 -0.0872639 0.0197765 1.1503096 9 Rb 1.3266275 -0.1664714 0.0214043 -0.0410901 1.2777011 -0.0937441 0.0872639 0.0197765 1.1503096 10 Rb 1.3266275 0.1664714 0.0214043 0.0410901 1.2777011 0.0937441 0.0872639 -0.0197765 1.1503096 11 Pb 2.1591614 0.0000000 0.0000000 0.0000000 2.8321886 0.1131365 0.0000000 -0.3114324 4.5679452 12 Pb 2.1591614 0.0000000 0.0000000 0.0000000 2.8321886 -0.1131365 0.0000000 0.3114324 4.5679452 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 288/288 Permutation basis: 6336/6336 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1348 Number of blocks in projector: 1348 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: 320 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 172 Use standard eigh solver. Tree of FC basis block matrices: - (1348, 1320), data: False |-- (172, 168), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (256, 252), data: True |-- (256, 252), data: True |-- (320, 312), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 400 - Time: 0.267 Solver_block: 200 / 400 - Time: 0.277 Solver_block: 300 / 400 - Time: 0.266 Solver_block: 400 / 400 - Time: 0.267 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.100 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 288/288 Permutation basis: 6336/6336 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1348 Number of blocks in projector: 1348 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: 320 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 172 Use standard eigh solver. Tree of FC basis block matrices: - (1348, 1320), data: False |-- (172, 168), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (256, 252), data: True |-- (256, 252), data: True |-- (320, 312), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) 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 04:57:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:57:02]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmc2_1 (36) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.495639960000000 -3.691343060000001 0.000000000000000 b 5.495639960000000 3.691343060000001 0.000000000000000 c 0.000000000000000 0.000000000000000 6.061611310000000 Atomic positions (fractional): 1 O 0.63794224485472 0.36205775514528 0.33934681032048 15.999 2 O 0.36205775514528 0.63794224485472 0.83934681032048 15.999 3 O 0.84675909495759 0.89449288359578 0.99932291479172 15.999 4 O 0.15324090504241 0.10550711640422 0.49932291479172 15.999 5 O 0.10550711640422 0.15324090504241 0.99932291479172 15.999 6 O 0.89449288359578 0.84675909495759 0.49932291479172 15.999 7 Rb 0.48100260459632 0.19480204721954 0.73073451331075 85.468 8 Rb 0.19480204721954 0.48100260459632 0.23073451331075 85.468 9 Rb 0.51899739540368 0.80519795278046 0.23073451331075 85.468 10 Rb 0.80519795278046 0.51899739540368 0.73073451331075 85.468 11 Pb 0.90657266976229 0.09342733023771 0.26053831347457 207.200 12 Pb 0.09342733023771 0.90657266976229 0.76053831347457 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.991279920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.765372240000003 0.000000000000000 c 0.000000000000000 0.000000000000000 12.123222620000000 Atomic positions (fractional): 1 O 0.50000000000000 0.43102887757264 0.16967340516024 15.999 > 1 2 O 0.50000000000000 0.93102887757264 0.16967340516024 15.999 > 1 3 O 0.50000000000000 0.43102887757264 0.66967340516024 15.999 > 1 4 O 0.50000000000000 0.93102887757264 0.66967340516024 15.999 > 1 5 O 0.50000000000000 0.06897112242736 0.41967340516024 15.999 > 5 6 O 0.50000000000000 0.56897112242736 0.41967340516024 15.999 > 5 7 O 0.50000000000000 0.06897112242736 0.91967340516024 15.999 > 5 8 O 0.50000000000000 0.56897112242736 0.91967340516024 15.999 > 5 9 O 0.87062598927668 0.01193344715955 0.49966145739586 15.999 > 9 10 O 0.87062598927668 0.51193344715955 0.49966145739586 15.999 > 9 11 O 0.87062598927668 0.01193344715955 0.99966145739586 15.999 > 9 12 O 0.87062598927668 0.51193344715955 0.99966145739586 15.999 > 9 13 O 0.12937401072332 0.48806655284045 0.24966145739586 15.999 > 13 14 O 0.12937401072332 0.98806655284045 0.24966145739586 15.999 > 13 15 O 0.12937401072332 0.48806655284045 0.74966145739586 15.999 > 13 16 O 0.12937401072332 0.98806655284045 0.74966145739586 15.999 > 13 17 O 0.12937401072332 0.01193344715955 0.49966145739586 15.999 > 17 18 O 0.12937401072332 0.51193344715955 0.49966145739586 15.999 > 17 19 O 0.12937401072332 0.01193344715955 0.99966145739586 15.999 > 17 20 O 0.12937401072332 0.51193344715955 0.99966145739586 15.999 > 17 21 O 0.87062598927668 0.48806655284045 0.24966145739586 15.999 > 21 22 O 0.87062598927668 0.98806655284045 0.24966145739586 15.999 > 21 23 O 0.87062598927668 0.48806655284045 0.74966145739586 15.999 > 21 24 O 0.87062598927668 0.98806655284045 0.74966145739586 15.999 > 21 25 O 0.00000000000000 0.18102887757264 0.16967340516024 15.999 > 1 26 O 0.00000000000000 0.68102887757264 0.16967340516024 15.999 > 1 27 O 0.00000000000000 0.18102887757264 0.66967340516024 15.999 > 1 28 O 0.00000000000000 0.68102887757264 0.66967340516024 15.999 > 1 29 O 0.00000000000000 0.31897112242736 0.41967340516024 15.999 > 5 30 O 0.00000000000000 0.81897112242736 0.41967340516024 15.999 > 5 31 O 0.00000000000000 0.31897112242736 0.91967340516024 15.999 > 5 32 O 0.00000000000000 0.81897112242736 0.91967340516024 15.999 > 5 33 O 0.37062598927668 0.26193344715955 0.49966145739586 15.999 > 9 34 O 0.37062598927668 0.76193344715955 0.49966145739586 15.999 > 9 35 O 0.37062598927668 0.26193344715955 0.99966145739586 15.999 > 9 36 O 0.37062598927668 0.76193344715955 0.99966145739586 15.999 > 9 37 O 0.62937401072332 0.23806655284045 0.24966145739586 15.999 > 13 38 O 0.62937401072332 0.73806655284045 0.24966145739586 15.999 > 13 39 O 0.62937401072332 0.23806655284045 0.74966145739586 15.999 > 13 40 O 0.62937401072332 0.73806655284045 0.74966145739586 15.999 > 13 41 O 0.62937401072332 0.26193344715955 0.49966145739586 15.999 > 17 42 O 0.62937401072332 0.76193344715955 0.49966145739586 15.999 > 17 43 O 0.62937401072332 0.26193344715955 0.99966145739586 15.999 > 17 44 O 0.62937401072332 0.76193344715955 0.99966145739586 15.999 > 17 45 O 0.37062598927668 0.23806655284045 0.24966145739586 15.999 > 21 46 O 0.37062598927668 0.73806655284045 0.24966145739586 15.999 > 21 47 O 0.37062598927668 0.23806655284045 0.74966145739586 15.999 > 21 48 O 0.37062598927668 0.73806655284045 0.74966145739586 15.999 > 21 49 Rb 0.33790232590793 0.42844986065580 0.36536725665537 85.468 > 49 50 Rb 0.33790232590793 0.92844986065580 0.36536725665537 85.468 > 49 51 Rb 0.33790232590793 0.42844986065580 0.86536725665537 85.468 > 49 52 Rb 0.33790232590793 0.92844986065580 0.86536725665537 85.468 > 49 53 Rb 0.33790232590793 0.07155013934420 0.11536725665537 85.468 > 53 54 Rb 0.33790232590793 0.57155013934420 0.11536725665537 85.468 > 53 55 Rb 0.33790232590793 0.07155013934420 0.61536725665537 85.468 > 53 56 Rb 0.33790232590793 0.57155013934420 0.61536725665537 85.468 > 53 57 Rb 0.66209767409207 0.07155013934420 0.11536725665537 85.468 > 57 58 Rb 0.66209767409207 0.57155013934420 0.11536725665537 85.468 > 57 59 Rb 0.66209767409207 0.07155013934420 0.61536725665537 85.468 > 57 60 Rb 0.66209767409207 0.57155013934420 0.61536725665537 85.468 > 57 61 Rb 0.66209767409207 0.42844986065580 0.36536725665537 85.468 > 61 62 Rb 0.66209767409207 0.92844986065580 0.36536725665537 85.468 > 61 63 Rb 0.66209767409207 0.42844986065580 0.86536725665537 85.468 > 61 64 Rb 0.66209767409207 0.92844986065580 0.86536725665537 85.468 > 61 65 Rb 0.83790232590793 0.17844986065580 0.36536725665537 85.468 > 49 66 Rb 0.83790232590793 0.67844986065580 0.36536725665537 85.468 > 49 67 Rb 0.83790232590793 0.17844986065580 0.86536725665537 85.468 > 49 68 Rb 0.83790232590793 0.67844986065580 0.86536725665537 85.468 > 49 69 Rb 0.83790232590793 0.32155013934420 0.11536725665537 85.468 > 53 70 Rb 0.83790232590793 0.82155013934420 0.11536725665537 85.468 > 53 71 Rb 0.83790232590793 0.32155013934420 0.61536725665537 85.468 > 53 72 Rb 0.83790232590793 0.82155013934420 0.61536725665537 85.468 > 53 73 Rb 0.16209767409207 0.32155013934420 0.11536725665537 85.468 > 57 74 Rb 0.16209767409207 0.82155013934420 0.11536725665537 85.468 > 57 75 Rb 0.16209767409207 0.32155013934420 0.61536725665537 85.468 > 57 76 Rb 0.16209767409207 0.82155013934420 0.61536725665537 85.468 > 57 77 Rb 0.16209767409207 0.17844986065580 0.36536725665537 85.468 > 61 78 Rb 0.16209767409207 0.67844986065580 0.36536725665537 85.468 > 61 79 Rb 0.16209767409207 0.17844986065580 0.86536725665537 85.468 > 61 80 Rb 0.16209767409207 0.67844986065580 0.86536725665537 85.468 > 61 81 Pb 0.50000000000000 0.29671366511885 0.13026915673729 207.200 > 81 82 Pb 0.50000000000000 0.79671366511885 0.13026915673729 207.200 > 81 83 Pb 0.50000000000000 0.29671366511885 0.63026915673729 207.200 > 81 84 Pb 0.50000000000000 0.79671366511885 0.63026915673729 207.200 > 81 85 Pb 0.50000000000000 0.20328633488115 0.38026915673729 207.200 > 85 86 Pb 0.50000000000000 0.70328633488115 0.38026915673729 207.200 > 85 87 Pb 0.50000000000000 0.20328633488115 0.88026915673729 207.200 > 85 88 Pb 0.50000000000000 0.70328633488115 0.88026915673729 207.200 > 85 89 Pb 0.00000000000000 0.04671366511885 0.13026915673729 207.200 > 81 90 Pb 0.00000000000000 0.54671366511885 0.13026915673729 207.200 > 81 91 Pb 0.00000000000000 0.04671366511885 0.63026915673729 207.200 > 81 92 Pb 0.00000000000000 0.54671366511885 0.63026915673729 207.200 > 81 93 Pb 0.00000000000000 0.45328633488115 0.38026915673729 207.200 > 85 94 Pb 0.00000000000000 0.95328633488115 0.38026915673729 207.200 > 85 95 Pb 0.00000000000000 0.45328633488115 0.88026915673729 207.200 > 85 96 Pb 0.00000000000000 0.95328633488115 0.88026915673729 207.200 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3853879 0.0000000 0.0000000 0.0000000 3.5901604 0.0000000 0.0000000 0.0000000 4.5797182 -------------------------- Born effective charges -------------------------- 1 O -1.4072613 0.0000000 0.0000000 0.0000000 -2.4019594 -0.1398180 0.0000000 0.0699154 -1.6340991 2 O -1.4072613 0.0000000 0.0000000 0.0000000 -2.4019594 0.1398180 0.0000000 -0.0699154 -1.6340991 3 O -1.7025775 0.1112748 -0.0334387 0.1085921 -1.4928157 -0.3244098 -0.0451559 -0.5044862 -2.6172327 4 O -1.7025775 0.1112748 0.0334387 0.1085921 -1.4928157 0.3244098 0.0451559 0.5044862 -2.6172327 5 O -1.7025775 -0.1112748 0.0334387 -0.1085921 -1.4928157 -0.3244098 0.0451559 -0.5044862 -2.6172327 6 O -1.7025775 -0.1112748 -0.0334387 -0.1085921 -1.4928157 0.3244098 -0.0451559 0.5044862 -2.6172327 7 Rb 1.3266275 -0.1664714 -0.0214043 -0.0410901 1.2777011 0.0937441 -0.0872639 -0.0197765 1.1503096 8 Rb 1.3266275 0.1664714 -0.0214043 0.0410901 1.2777011 -0.0937441 -0.0872639 0.0197765 1.1503096 9 Rb 1.3266275 -0.1664714 0.0214043 -0.0410901 1.2777011 -0.0937441 0.0872639 0.0197765 1.1503096 10 Rb 1.3266275 0.1664714 0.0214043 0.0410901 1.2777011 0.0937441 0.0872639 -0.0197765 1.1503096 11 Pb 2.1591614 0.0000000 0.0000000 0.0000000 2.8321886 0.1131365 0.0000000 -0.3114324 4.5679452 12 Pb 2.1591614 0.0000000 0.0000000 0.0000000 2.8321886 -0.1131365 0.0000000 0.3114324 4.5679452 ---------------------------------------------------------------------------- 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[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, 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: 0.00000005 (xzx) 0.00000005 (xzx) 0.00000005 (xxz) 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 04:57:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:57:12]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmc2_1 (36) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.495639960000000 -3.691343060000001 0.000000000000000 b 5.495639960000000 3.691343060000001 0.000000000000000 c 0.000000000000000 0.000000000000000 6.061611310000000 Atomic positions (fractional): 1 O 0.63794224485472 0.36205775514528 0.33934681032048 15.999 2 O 0.36205775514528 0.63794224485472 0.83934681032048 15.999 3 O 0.84675909495759 0.89449288359578 0.99932291479172 15.999 4 O 0.15324090504241 0.10550711640422 0.49932291479172 15.999 5 O 0.10550711640422 0.15324090504241 0.99932291479172 15.999 6 O 0.89449288359578 0.84675909495759 0.49932291479172 15.999 7 Rb 0.48100260459632 0.19480204721954 0.73073451331075 85.468 8 Rb 0.19480204721954 0.48100260459632 0.23073451331075 85.468 9 Rb 0.51899739540368 0.80519795278046 0.23073451331075 85.468 10 Rb 0.80519795278046 0.51899739540368 0.73073451331075 85.468 11 Pb 0.90657266976229 0.09342733023771 0.26053831347457 207.200 12 Pb 0.09342733023771 0.90657266976229 0.76053831347457 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.991279920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.765372240000003 0.000000000000000 c 0.000000000000000 0.000000000000000 12.123222620000000 Atomic positions (fractional): 1 O 0.50000000000000 0.43102887757264 0.16967340516024 15.999 > 1 2 O 0.50000000000000 0.93102887757264 0.16967340516024 15.999 > 1 3 O 0.50000000000000 0.43102887757264 0.66967340516024 15.999 > 1 4 O 0.50000000000000 0.93102887757264 0.66967340516024 15.999 > 1 5 O 0.50000000000000 0.06897112242736 0.41967340516024 15.999 > 5 6 O 0.50000000000000 0.56897112242736 0.41967340516024 15.999 > 5 7 O 0.50000000000000 0.06897112242736 0.91967340516024 15.999 > 5 8 O 0.50000000000000 0.56897112242736 0.91967340516024 15.999 > 5 9 O 0.87062598927668 0.01193344715955 0.49966145739586 15.999 > 9 10 O 0.87062598927668 0.51193344715955 0.49966145739586 15.999 > 9 11 O 0.87062598927668 0.01193344715955 0.99966145739586 15.999 > 9 12 O 0.87062598927668 0.51193344715955 0.99966145739586 15.999 > 9 13 O 0.12937401072332 0.48806655284045 0.24966145739586 15.999 > 13 14 O 0.12937401072332 0.98806655284045 0.24966145739586 15.999 > 13 15 O 0.12937401072332 0.48806655284045 0.74966145739586 15.999 > 13 16 O 0.12937401072332 0.98806655284045 0.74966145739586 15.999 > 13 17 O 0.12937401072332 0.01193344715955 0.49966145739586 15.999 > 17 18 O 0.12937401072332 0.51193344715955 0.49966145739586 15.999 > 17 19 O 0.12937401072332 0.01193344715955 0.99966145739586 15.999 > 17 20 O 0.12937401072332 0.51193344715955 0.99966145739586 15.999 > 17 21 O 0.87062598927668 0.48806655284045 0.24966145739586 15.999 > 21 22 O 0.87062598927668 0.98806655284045 0.24966145739586 15.999 > 21 23 O 0.87062598927668 0.48806655284045 0.74966145739586 15.999 > 21 24 O 0.87062598927668 0.98806655284045 0.74966145739586 15.999 > 21 25 O 0.00000000000000 0.18102887757264 0.16967340516024 15.999 > 1 26 O 0.00000000000000 0.68102887757264 0.16967340516024 15.999 > 1 27 O 0.00000000000000 0.18102887757264 0.66967340516024 15.999 > 1 28 O 0.00000000000000 0.68102887757264 0.66967340516024 15.999 > 1 29 O 0.00000000000000 0.31897112242736 0.41967340516024 15.999 > 5 30 O 0.00000000000000 0.81897112242736 0.41967340516024 15.999 > 5 31 O 0.00000000000000 0.31897112242736 0.91967340516024 15.999 > 5 32 O 0.00000000000000 0.81897112242736 0.91967340516024 15.999 > 5 33 O 0.37062598927668 0.26193344715955 0.49966145739586 15.999 > 9 34 O 0.37062598927668 0.76193344715955 0.49966145739586 15.999 > 9 35 O 0.37062598927668 0.26193344715955 0.99966145739586 15.999 > 9 36 O 0.37062598927668 0.76193344715955 0.99966145739586 15.999 > 9 37 O 0.62937401072332 0.23806655284045 0.24966145739586 15.999 > 13 38 O 0.62937401072332 0.73806655284045 0.24966145739586 15.999 > 13 39 O 0.62937401072332 0.23806655284045 0.74966145739586 15.999 > 13 40 O 0.62937401072332 0.73806655284045 0.74966145739586 15.999 > 13 41 O 0.62937401072332 0.26193344715955 0.49966145739586 15.999 > 17 42 O 0.62937401072332 0.76193344715955 0.49966145739586 15.999 > 17 43 O 0.62937401072332 0.26193344715955 0.99966145739586 15.999 > 17 44 O 0.62937401072332 0.76193344715955 0.99966145739586 15.999 > 17 45 O 0.37062598927668 0.23806655284045 0.24966145739586 15.999 > 21 46 O 0.37062598927668 0.73806655284045 0.24966145739586 15.999 > 21 47 O 0.37062598927668 0.23806655284045 0.74966145739586 15.999 > 21 48 O 0.37062598927668 0.73806655284045 0.74966145739586 15.999 > 21 49 Rb 0.33790232590793 0.42844986065580 0.36536725665537 85.468 > 49 50 Rb 0.33790232590793 0.92844986065580 0.36536725665537 85.468 > 49 51 Rb 0.33790232590793 0.42844986065580 0.86536725665537 85.468 > 49 52 Rb 0.33790232590793 0.92844986065580 0.86536725665537 85.468 > 49 53 Rb 0.33790232590793 0.07155013934420 0.11536725665537 85.468 > 53 54 Rb 0.33790232590793 0.57155013934420 0.11536725665537 85.468 > 53 55 Rb 0.33790232590793 0.07155013934420 0.61536725665537 85.468 > 53 56 Rb 0.33790232590793 0.57155013934420 0.61536725665537 85.468 > 53 57 Rb 0.66209767409207 0.07155013934420 0.11536725665537 85.468 > 57 58 Rb 0.66209767409207 0.57155013934420 0.11536725665537 85.468 > 57 59 Rb 0.66209767409207 0.07155013934420 0.61536725665537 85.468 > 57 60 Rb 0.66209767409207 0.57155013934420 0.61536725665537 85.468 > 57 61 Rb 0.66209767409207 0.42844986065580 0.36536725665537 85.468 > 61 62 Rb 0.66209767409207 0.92844986065580 0.36536725665537 85.468 > 61 63 Rb 0.66209767409207 0.42844986065580 0.86536725665537 85.468 > 61 64 Rb 0.66209767409207 0.92844986065580 0.86536725665537 85.468 > 61 65 Rb 0.83790232590793 0.17844986065580 0.36536725665537 85.468 > 49 66 Rb 0.83790232590793 0.67844986065580 0.36536725665537 85.468 > 49 67 Rb 0.83790232590793 0.17844986065580 0.86536725665537 85.468 > 49 68 Rb 0.83790232590793 0.67844986065580 0.86536725665537 85.468 > 49 69 Rb 0.83790232590793 0.32155013934420 0.11536725665537 85.468 > 53 70 Rb 0.83790232590793 0.82155013934420 0.11536725665537 85.468 > 53 71 Rb 0.83790232590793 0.32155013934420 0.61536725665537 85.468 > 53 72 Rb 0.83790232590793 0.82155013934420 0.61536725665537 85.468 > 53 73 Rb 0.16209767409207 0.32155013934420 0.11536725665537 85.468 > 57 74 Rb 0.16209767409207 0.82155013934420 0.11536725665537 85.468 > 57 75 Rb 0.16209767409207 0.32155013934420 0.61536725665537 85.468 > 57 76 Rb 0.16209767409207 0.82155013934420 0.61536725665537 85.468 > 57 77 Rb 0.16209767409207 0.17844986065580 0.36536725665537 85.468 > 61 78 Rb 0.16209767409207 0.67844986065580 0.36536725665537 85.468 > 61 79 Rb 0.16209767409207 0.17844986065580 0.86536725665537 85.468 > 61 80 Rb 0.16209767409207 0.67844986065580 0.86536725665537 85.468 > 61 81 Pb 0.50000000000000 0.29671366511885 0.13026915673729 207.200 > 81 82 Pb 0.50000000000000 0.79671366511885 0.13026915673729 207.200 > 81 83 Pb 0.50000000000000 0.29671366511885 0.63026915673729 207.200 > 81 84 Pb 0.50000000000000 0.79671366511885 0.63026915673729 207.200 > 81 85 Pb 0.50000000000000 0.20328633488115 0.38026915673729 207.200 > 85 86 Pb 0.50000000000000 0.70328633488115 0.38026915673729 207.200 > 85 87 Pb 0.50000000000000 0.20328633488115 0.88026915673729 207.200 > 85 88 Pb 0.50000000000000 0.70328633488115 0.88026915673729 207.200 > 85 89 Pb 0.00000000000000 0.04671366511885 0.13026915673729 207.200 > 81 90 Pb 0.00000000000000 0.54671366511885 0.13026915673729 207.200 > 81 91 Pb 0.00000000000000 0.04671366511885 0.63026915673729 207.200 > 81 92 Pb 0.00000000000000 0.54671366511885 0.63026915673729 207.200 > 81 93 Pb 0.00000000000000 0.45328633488115 0.38026915673729 207.200 > 85 94 Pb 0.00000000000000 0.95328633488115 0.38026915673729 207.200 > 85 95 Pb 0.00000000000000 0.45328633488115 0.88026915673729 207.200 > 85 96 Pb 0.00000000000000 0.95328633488115 0.88026915673729 207.200 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3853879 0.0000000 0.0000000 0.0000000 3.5901604 0.0000000 0.0000000 0.0000000 4.5797182 -------------------------- Born effective charges -------------------------- 1 O -1.4072613 0.0000000 0.0000000 0.0000000 -2.4019594 -0.1398180 0.0000000 0.0699154 -1.6340991 2 O -1.4072613 0.0000000 0.0000000 0.0000000 -2.4019594 0.1398180 0.0000000 -0.0699154 -1.6340991 3 O -1.7025775 0.1112748 -0.0334387 0.1085921 -1.4928157 -0.3244098 -0.0451559 -0.5044862 -2.6172327 4 O -1.7025775 0.1112748 0.0334387 0.1085921 -1.4928157 0.3244098 0.0451559 0.5044862 -2.6172327 5 O -1.7025775 -0.1112748 0.0334387 -0.1085921 -1.4928157 -0.3244098 0.0451559 -0.5044862 -2.6172327 6 O -1.7025775 -0.1112748 -0.0334387 -0.1085921 -1.4928157 0.3244098 -0.0451559 0.5044862 -2.6172327 7 Rb 1.3266275 -0.1664714 -0.0214043 -0.0410901 1.2777011 0.0937441 -0.0872639 -0.0197765 1.1503096 8 Rb 1.3266275 0.1664714 -0.0214043 0.0410901 1.2777011 -0.0937441 -0.0872639 0.0197765 1.1503096 9 Rb 1.3266275 -0.1664714 0.0214043 -0.0410901 1.2777011 -0.0937441 0.0872639 0.0197765 1.1503096 10 Rb 1.3266275 0.1664714 0.0214043 0.0410901 1.2777011 0.0937441 0.0872639 -0.0197765 1.1503096 11 Pb 2.1591614 0.0000000 0.0000000 0.0000000 2.8321886 0.1131365 0.0000000 -0.3114324 4.5679452 12 Pb 2.1591614 0.0000000 0.0000000 0.0000000 2.8321886 -0.1131365 0.0000000 0.3114324 4.5679452 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000005 (xzx) 0.00000005 (xzx) 0.00000005 (xxz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.66, Number of G-points: 295, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/105) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.959 ( 0.000 0.000 0.000) 0.000 1.970 ( 0.000 0.000 0.000) 0.000 1.975 ( 0.000 0.000 0.000) 0.000 2.117 ( 0.000 0.000 -0.000) 0.000 2.276 ( 0.000 0.000 0.000) 0.000 2.428 ( 0.000 0.000 0.000) 0.000 2.552 ( 0.000 0.000 -0.000) 0.000 2.641 ( 0.000 0.000 0.000) 0.000 2.833 ( 0.000 0.000 0.000) 0.000 2.866 ( 0.000 0.000 0.000) 0.000 3.080 ( 0.000 0.000 0.000) 0.000 3.193 ( 0.000 0.000 -0.000) 0.000 3.257 ( 0.000 0.000 0.000) 0.000 3.563 ( 0.000 0.000 0.000) 0.000 3.670 ( 0.000 0.000 0.000) 0.000 3.755 ( 0.000 0.000 0.000) 0.000 4.143 ( 0.000 0.000 0.000) 0.000 4.808 ( 0.000 0.000 -0.000) 0.000 5.954 ( 0.000 0.000 -0.000) 0.000 6.093 ( 0.000 0.000 -0.000) 0.000 6.260 ( 0.000 0.000 0.000) 0.000 6.364 ( 0.000 0.000 0.000) 0.000 7.562 ( 0.000 0.000 0.000) 0.000 8.863 ( 0.000 0.000 0.000) 0.000 10.612 ( 0.000 0.000 0.000) 0.000 10.726 ( 0.000 0.000 0.000) 0.000 12.127 ( 0.000 0.000 0.000) 0.000 13.142 ( 0.000 0.000 -0.000) 0.000 13.581 ( 0.000 0.000 0.000) 0.000 14.217 ( 0.000 0.000 -0.000) 0.000 14.453 ( 0.000 0.000 0.000) 0.000 16.754 ( 0.000 0.000 0.000) 0.000 17.277 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/105) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.320 ( 9.712 -12.080 0.000) 15.500 0.344 ( 2.784 -18.383 0.000) 18.593 0.646 ( 18.591 -24.821 0.000) 31.011 1.812 ( 0.917 10.543 0.000) 10.582 1.958 ( -2.242 0.782 0.000) 2.375 2.045 ( 1.191 -0.519 0.000) 1.299 2.170 ( 1.896 -2.575 0.000) 3.198 2.304 ( -2.765 -4.099 0.000) 4.945 2.383 ( 1.909 1.378 0.000) 2.354 2.559 ( -9.647 2.381 0.000) 9.936 2.676 ( -0.599 -0.985 0.000) 1.153 2.806 ( -5.265 0.946 0.000) 5.349 2.890 ( 2.774 0.452 0.000) 2.811 3.033 ( -6.860 3.237 0.000) 7.585 3.291 ( 9.054 -0.430 0.000) 9.065 3.456 ( -9.039 -2.395 0.000) 9.351 3.597 ( 1.559 -1.900 0.000) 2.458 3.688 ( 2.699 6.340 0.000) 6.891 3.817 ( 3.281 -2.247 0.000) 3.977 4.159 ( 3.259 0.368 0.000) 3.279 4.812 ( -2.025 2.311 0.000) 3.072 5.867 ( 7.285 19.777 0.000) 21.076 6.073 ( 0.356 2.636 0.000) 2.660 6.367 ( -5.888 -4.693 0.000) 7.530 6.650 ( 14.255 -7.053 0.000) 15.904 8.241 ( -34.216 -19.906 0.000) 39.585 8.865 ( 0.090 0.100 0.000) 0.135 10.616 ( 0.443 -0.133 0.000) 0.463 10.727 ( 0.092 -0.151 0.000) 0.176 12.566 ( 49.850 29.947 0.000) 58.154 13.146 ( 0.633 -0.102 0.000) 0.641 13.612 ( 0.152 0.326 0.000) 0.359 14.221 ( 0.767 0.046 0.000) 0.768 14.867 ( -8.602 -3.672 0.000) 9.353 17.280 ( 0.981 0.304 0.000) 1.027 17.527 ( -36.631 -23.217 0.000) 43.369 ======================= Grid point 2 (3/105) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 8.279 -11.501 0.000) 14.171 0.679 ( 3.801 -16.621 0.000) 17.051 1.246 ( 16.471 -21.381 0.000) 26.990 1.648 ( 1.493 9.830 0.000) 9.943 1.894 ( -2.844 3.001 0.000) 4.134 1.992 ( -0.872 6.666 0.000) 6.722 2.202 ( 3.832 0.358 0.000) 3.849 2.338 ( -10.001 6.818 0.000) 12.104 2.394 ( -0.412 -8.103 0.000) 8.113 2.494 ( -0.138 -6.983 0.000) 6.984 2.595 ( 0.327 8.154 0.000) 8.161 2.733 ( -8.457 -0.691 0.000) 8.486 2.914 ( 1.087 1.791 0.000) 2.095 2.931 ( -3.599 -1.045 0.000) 3.748 3.336 ( 1.561 6.729 0.000) 6.908 3.409 ( -3.432 -4.551 0.000) 5.700 3.599 ( -1.987 3.769 0.000) 4.260 3.623 ( 2.070 2.303 0.000) 3.096 3.940 ( 1.211 -9.571 0.000) 9.647 4.192 ( 4.337 1.276 0.000) 4.520 4.722 ( -0.752 6.451 0.000) 6.495 5.650 ( 1.855 11.052 0.000) 11.206 6.018 ( 0.065 3.790 0.000) 3.790 6.384 ( -2.957 -3.169 0.000) 4.334 6.920 ( 9.596 -7.993 0.000) 12.489 8.170 ( -17.590 -6.836 0.000) 18.872 8.864 ( 0.042 0.083 0.000) 0.094 10.625 ( 0.512 -0.150 0.000) 0.533 10.733 ( 0.244 -0.256 0.000) 0.354 12.642 ( 21.438 9.415 0.000) 23.414 13.159 ( 0.990 -0.233 0.000) 1.017 13.608 ( 0.031 0.292 0.000) 0.294 14.232 ( 1.257 0.092 0.000) 1.260 14.820 ( -5.469 -0.505 0.000) 5.492 17.290 ( 2.138 0.664 0.000) 2.239 17.495 ( -18.137 -9.851 0.000) 20.639 ======================= Grid point 3 (4/105) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 6.405 -11.038 0.000) 12.761 0.980 ( 4.358 -12.498 0.000) 13.236 1.476 ( 0.643 8.227 0.000) 8.252 1.674 ( 2.689 -1.483 0.000) 3.071 1.860 ( 6.442 -4.028 0.000) 7.598 1.880 ( 0.608 3.690 0.000) 3.739 2.080 ( -12.145 3.491 0.000) 12.637 2.272 ( 4.309 -0.843 0.000) 4.391 2.422 ( 2.551 9.621 0.000) 9.953 2.522 ( 0.425 -5.390 0.000) 5.406 2.629 ( -8.323 -1.646 0.000) 8.484 2.671 ( -0.474 -7.652 0.000) 7.666 2.864 ( -0.783 2.746 0.000) 2.855 2.939 ( -0.665 0.256 0.000) 0.712 3.195 ( -4.020 5.811 0.000) 7.066 3.443 ( 0.433 -0.496 0.000) 0.659 3.512 ( -1.442 3.409 0.000) 3.701 3.608 ( 0.834 1.089 0.000) 1.372 4.149 ( 0.412 -13.164 0.000) 13.170 4.208 ( 2.758 1.530 0.000) 3.154 4.578 ( -0.044 9.931 0.000) 9.931 5.540 ( 0.858 4.160 0.000) 4.248 5.959 ( -0.139 2.780 0.000) 2.784 6.402 ( -1.260 -1.681 0.000) 2.101 7.121 ( 5.713 -4.866 0.000) 7.505 8.087 ( -9.352 -2.002 0.000) 9.564 8.863 ( 0.027 0.057 0.000) 0.063 10.631 ( 0.277 -0.077 0.000) 0.287 10.740 ( 0.259 -0.213 0.000) 0.335 12.718 ( 9.128 2.629 0.000) 9.500 13.174 ( 0.776 -0.235 0.000) 0.811 13.604 ( 0.045 0.178 0.000) 0.183 14.244 ( 1.053 0.082 0.000) 1.057 14.770 ( -3.204 0.263 0.000) 3.214 17.305 ( 2.707 0.844 0.000) 2.836 17.454 ( -9.883 -4.487 0.000) 10.854 ======================= Grid point 4 (5/105) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 0.000 -0.000 0.000) 0.000 1.131 ( 0.000 -0.000 0.000) 0.000 1.360 ( 0.000 -0.000 0.000) 0.000 1.617 ( 0.000 -0.000 0.000) 0.000 1.844 ( -0.000 -0.000 0.000) 0.000 1.914 ( 0.000 -0.000 0.000) 0.000 2.095 ( 0.000 -0.000 0.000) 0.000 2.313 ( 0.000 0.000 0.000) 0.000 2.337 ( 0.000 -0.000 0.000) 0.000 2.568 ( -0.000 0.000 0.000) 0.000 2.584 ( 0.000 -0.000 0.000) 0.000 2.771 ( 0.000 -0.000 0.000) 0.000 2.813 ( 0.000 0.000 0.000) 0.000 2.917 ( -0.000 -0.000 0.000) 0.000 3.113 ( 0.000 -0.000 0.000) 0.000 3.448 ( 0.000 -0.000 0.000) 0.000 3.470 ( 0.000 -0.000 0.000) 0.000 3.605 ( 0.000 -0.000 0.000) 0.000 4.210 ( 0.000 -0.000 0.000) 0.000 4.344 ( 0.000 0.000 0.000) 0.000 4.415 ( 0.000 -0.000 0.000) 0.000 5.513 ( 0.000 -0.000 0.000) 0.000 5.933 ( 0.000 -0.000 0.000) 0.000 6.410 ( 0.000 -0.000 0.000) 0.000 7.198 ( 0.000 -0.000 0.000) 0.000 8.047 ( 0.000 -0.000 0.000) 0.000 8.863 ( 0.000 -0.000 0.000) 0.000 10.633 ( 0.000 -0.000 0.000) 0.000 10.744 ( 0.000 -0.000 0.000) 0.000 12.749 ( 0.000 -0.000 0.000) 0.000 13.181 ( 0.000 -0.000 0.000) 0.000 13.603 ( 0.000 -0.000 0.000) 0.000 14.250 ( 0.000 -0.000 0.000) 0.000 14.748 ( 0.000 -0.000 0.000) 0.000 17.316 ( 0.000 -0.000 0.000) 0.000 17.433 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 10 (6/105) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.288 ( 12.649 -0.000 0.000) 12.649 0.327 ( 14.832 -0.000 0.000) 14.832 0.765 ( 32.076 -0.000 0.000) 32.076 1.887 ( -4.686 0.000 0.000) 4.686 1.933 ( -3.320 0.000 0.000) 3.320 2.035 ( 1.941 -0.000 0.000) 1.941 2.164 ( 3.755 -0.000 0.000) 3.755 2.248 ( -2.085 0.000 0.000) 2.085 2.426 ( -0.558 0.000 0.000) 0.558 2.496 ( -4.117 0.000 0.000) 4.117 2.629 ( -2.355 0.000 0.000) 2.355 2.799 ( 0.678 -0.000 0.000) 0.678 2.900 ( -19.928 0.000 0.000) 19.928 2.936 ( 3.104 -0.000 0.000) 3.104 3.206 ( -4.013 0.000 0.000) 4.013 3.445 ( 2.706 -0.000 0.000) 2.706 3.588 ( 0.163 -0.000 0.000) 0.163 3.785 ( 2.202 -0.000 0.000) 2.202 3.903 ( 1.666 -0.000 0.000) 1.666 4.209 ( 5.291 -0.000 0.000) 5.291 4.806 ( -0.200 0.000 0.000) 0.200 6.105 ( 1.008 -0.000 0.000) 1.008 6.245 ( -1.323 0.000 0.000) 1.323 6.308 ( -4.376 0.000 0.000) 4.376 6.626 ( -3.332 0.000 0.000) 3.332 7.611 ( 3.916 -0.000 0.000) 3.916 8.866 ( 0.007 -0.000 0.000) 0.007 10.615 ( 0.239 -0.000 0.000) 0.239 10.727 ( 0.119 -0.000 0.000) 0.119 13.153 ( 0.907 -0.000 0.000) 0.907 13.577 ( -0.348 0.000 0.000) 0.348 13.776 ( -8.161 0.000 0.000) 8.161 14.311 ( 6.046 -0.000 0.000) 6.046 14.435 ( -1.480 0.000 0.000) 1.480 16.758 ( 0.343 -0.000 0.000) 0.343 17.297 ( 1.684 -0.000 0.000) 1.684 ======================= Grid point 11 (7/105) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 9.732 -9.041 0.000) 13.283 0.580 ( 12.989 -8.413 0.000) 15.476 1.208 ( 24.690 -10.988 0.000) 27.025 1.789 ( -2.338 5.610 0.000) 6.078 1.877 ( -4.206 0.438 0.000) 4.229 2.058 ( -0.033 2.529 0.000) 2.530 2.236 ( -1.072 -6.312 0.000) 6.402 2.240 ( 0.588 0.357 0.000) 0.688 2.361 ( -6.996 6.943 0.000) 9.857 2.424 ( 0.361 -1.721 0.000) 1.759 2.603 ( -8.381 -1.320 0.000) 8.484 2.684 ( -7.299 0.158 0.000) 7.300 2.833 ( -3.154 -1.595 0.000) 3.534 2.957 ( 2.266 0.936 0.000) 2.452 3.210 ( -7.295 -5.056 0.000) 8.876 3.462 ( 3.025 1.249 0.000) 3.273 3.600 ( -1.380 -1.047 0.000) 1.732 3.749 ( 1.845 5.882 0.000) 6.165 3.894 ( 3.067 1.003 0.000) 3.227 4.271 ( 5.742 0.925 0.000) 5.816 4.785 ( -0.598 2.328 0.000) 2.404 5.935 ( -0.453 20.359 0.000) 20.364 6.085 ( 0.600 3.470 0.000) 3.522 6.289 ( -1.882 -3.995 0.000) 4.416 6.809 ( -1.329 -14.334 0.000) 14.396 7.803 ( -5.310 -13.237 0.000) 14.262 8.866 ( 0.036 0.057 0.000) 0.068 10.622 ( 0.156 -0.387 0.000) 0.417 10.731 ( 0.164 -0.227 0.000) 0.280 13.152 ( 1.953 3.988 0.000) 4.440 13.271 ( 11.172 25.910 0.000) 28.216 13.612 ( -0.615 0.631 0.000) 0.881 14.266 ( 2.944 2.265 0.000) 3.714 14.658 ( -7.121 -10.320 0.000) 12.538 16.998 ( -10.802 -20.887 0.000) 23.514 17.322 ( 2.518 -0.303 0.000) 2.536 ======================= Grid point 12 (8/105) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 7.259 -11.149 0.000) 13.303 0.873 ( 11.105 -9.628 0.000) 14.698 1.554 ( 2.319 -3.438 0.000) 4.148 1.695 ( 2.109 3.103 0.000) 3.752 1.864 ( 1.330 -1.640 0.000) 2.112 1.946 ( -1.213 5.537 0.000) 5.668 2.037 ( -11.540 7.894 0.000) 13.981 2.300 ( 0.754 -0.105 0.000) 0.761 2.394 ( 0.712 -9.659 0.000) 9.685 2.482 ( -3.668 -3.082 0.000) 4.791 2.553 ( -2.920 -4.738 0.000) 5.566 2.620 ( 2.018 4.540 0.000) 4.968 2.831 ( -2.676 -1.745 0.000) 3.194 2.956 ( 0.901 1.438 0.000) 1.697 3.166 ( -7.478 -0.298 0.000) 7.484 3.476 ( 1.806 0.769 0.000) 1.963 3.565 ( 0.086 3.564 0.000) 3.565 3.675 ( 0.800 4.631 0.000) 4.700 3.973 ( 1.528 -7.444 0.000) 7.600 4.290 ( 3.739 3.398 0.000) 5.053 4.711 ( -0.254 5.871 0.000) 5.876 5.672 ( 0.150 10.849 0.000) 10.850 6.019 ( -0.033 4.269 0.000) 4.269 6.342 ( -0.938 -3.750 0.000) 3.866 7.005 ( -3.194 -11.304 0.000) 11.747 7.918 ( -3.235 -7.406 0.000) 8.082 8.865 ( 0.055 0.089 0.000) 0.105 10.629 ( -0.053 -0.286 0.000) 0.291 10.737 ( 0.078 -0.314 0.000) 0.323 12.996 ( 8.618 14.735 0.000) 17.070 13.195 ( 2.291 1.426 0.000) 2.699 13.602 ( -0.717 -0.079 0.000) 0.721 14.264 ( 1.136 1.038 0.000) 1.539 14.698 ( -4.229 -3.723 0.000) 5.634 17.148 ( -10.312 -11.844 0.000) 15.705 17.372 ( 3.708 -1.599 0.000) 4.038 ======================= Grid point 13 (9/105) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 6.184 -8.594 0.000) 10.588 1.128 ( 7.284 -5.620 0.000) 9.200 1.405 ( -7.774 9.977 0.000) 12.648 1.637 ( -4.171 2.313 0.000) 4.770 1.779 ( -7.052 -1.428 0.000) 7.195 1.882 ( -3.586 0.826 0.000) 3.680 2.046 ( 2.783 -3.987 0.000) 4.862 2.281 ( -4.993 -0.304 0.000) 5.002 2.459 ( 4.037 5.103 0.000) 6.506 2.554 ( 2.476 -5.444 0.000) 5.981 2.591 ( 3.638 0.823 0.000) 3.729 2.672 ( 1.243 -6.442 0.000) 6.561 2.831 ( -0.395 -1.709 0.000) 1.754 2.925 ( -0.799 1.632 0.000) 1.818 3.097 ( -3.160 0.341 0.000) 3.178 3.466 ( -1.059 0.432 0.000) 1.144 3.514 ( 3.431 4.437 0.000) 5.609 3.619 ( -0.554 1.689 0.000) 1.778 4.158 ( 0.332 -12.198 0.000) 12.203 4.248 ( 0.624 4.015 0.000) 4.063 4.579 ( 0.069 9.659 0.000) 9.659 5.550 ( 0.032 4.443 0.000) 4.443 5.955 ( -0.165 2.717 0.000) 2.722 6.389 ( 0.072 -2.381 0.000) 2.382 7.102 ( -6.546 -6.417 0.000) 9.167 8.015 ( 2.588 -5.191 0.000) 5.800 8.864 ( 0.043 0.096 0.000) 0.105 10.630 ( -0.288 -0.119 0.000) 0.312 10.741 ( -0.183 -0.161 0.000) 0.244 12.867 ( 3.780 9.908 0.000) 10.605 13.194 ( 0.953 1.031 0.000) 1.404 13.596 ( -0.731 -0.283 0.000) 0.784 14.253 ( -0.405 0.729 0.000) 0.834 14.718 ( -1.050 -2.650 0.000) 2.850 17.197 ( -7.087 -6.440 0.000) 9.576 17.459 ( 5.181 -2.492 0.000) 5.749 ======================= Grid point 14 (10/105) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( -7.578 11.966 0.000) 14.164 1.129 ( 1.441 5.712 0.000) 5.891 1.352 ( 0.752 -5.359 0.000) 5.412 1.627 ( 0.481 -4.306 0.000) 4.333 1.780 ( -3.466 -4.706 0.000) 5.845 1.849 ( -5.193 0.897 0.000) 5.270 2.122 ( 1.547 -5.610 0.000) 5.819 2.221 ( -5.947 -0.269 0.000) 5.953 2.353 ( 2.918 7.374 0.000) 7.930 2.581 ( 0.264 1.573 0.000) 1.595 2.704 ( 6.265 -2.856 0.000) 6.886 2.765 ( 0.693 -2.259 0.000) 2.363 2.842 ( 1.789 2.767 0.000) 3.295 2.935 ( 1.140 -1.493 0.000) 1.878 3.100 ( -2.022 -4.640 0.000) 5.062 3.469 ( 0.490 -1.774 0.000) 1.841 3.496 ( 3.196 2.085 0.000) 3.816 3.605 ( 0.206 -0.104 0.000) 0.231 4.185 ( -1.809 2.148 0.000) 2.808 4.347 ( 0.211 -0.078 0.000) 0.225 4.412 ( -0.191 0.539 0.000) 0.572 5.505 ( -0.579 0.726 0.000) 0.928 5.933 ( 0.000 -0.274 0.000) 0.274 6.423 ( 1.047 -0.826 0.000) 1.333 7.075 ( -7.982 -0.327 0.000) 7.989 8.157 ( 6.971 -4.838 0.000) 8.485 8.863 ( 0.017 0.050 0.000) 0.053 10.626 ( -0.562 0.018 0.000) 0.563 10.739 ( -0.333 0.048 0.000) 0.336 12.720 ( -2.076 9.031 0.000) 9.267 13.181 ( -0.013 1.116 0.000) 1.116 13.595 ( -0.530 -0.462 0.000) 0.703 14.235 ( -1.008 0.359 0.000) 1.070 14.767 ( 1.221 -2.834 0.000) 3.086 17.220 ( -4.066 -3.976 0.000) 5.687 17.569 ( 6.867 -2.292 0.000) 7.239 ======================= Grid point 15 (11/105) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( -6.036 11.553 0.000) 13.035 0.936 ( -0.398 15.055 0.000) 15.060 1.455 ( 0.104 -0.862 0.000) 0.868 1.519 ( -6.001 12.285 0.000) 13.672 1.836 ( 1.185 -6.531 0.000) 6.637 1.861 ( -1.099 -7.203 0.000) 7.286 2.157 ( -3.619 0.193 0.000) 3.625 2.313 ( 6.763 -8.567 0.000) 10.915 2.391 ( -0.940 -8.835 0.000) 8.885 2.519 ( 0.043 4.963 0.000) 4.963 2.667 ( -0.233 9.473 0.000) 9.476 2.816 ( 4.078 -0.640 0.000) 4.128 2.876 ( 1.292 -1.680 0.000) 2.119 2.966 ( 4.169 -1.159 0.000) 4.327 3.149 ( -7.887 -5.957 0.000) 9.884 3.500 ( 3.164 1.351 0.000) 3.441 3.540 ( 0.677 -4.188 0.000) 4.242 3.626 ( 2.057 -0.592 0.000) 2.140 4.140 ( -1.189 6.501 0.000) 6.609 4.143 ( -1.203 7.523 0.000) 7.619 4.582 ( 0.212 -10.483 0.000) 10.486 5.517 ( -0.861 -3.468 0.000) 3.573 5.961 ( 0.050 -2.776 0.000) 2.777 6.443 ( 1.779 0.344 0.000) 1.812 6.942 ( -6.579 5.918 0.000) 8.849 8.325 ( 7.803 -4.633 0.000) 9.075 8.863 ( -0.002 -0.012 0.000) 0.012 10.618 ( -0.665 0.092 0.000) 0.671 10.734 ( -0.201 0.149 0.000) 0.250 12.511 ( -6.586 9.421 0.000) 11.495 13.161 ( -0.321 0.873 0.000) 0.930 13.600 ( -0.192 -0.517 0.000) 0.552 14.221 ( -0.652 0.065 0.000) 0.655 14.834 ( 1.774 -2.850 0.000) 3.357 17.242 ( -1.646 -2.402 0.000) 2.912 17.688 ( 7.194 -2.101 0.000) 7.495 ======================= Grid point 16 (12/105) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( 0.000 13.343 0.000) 13.343 0.652 ( 0.000 17.877 0.000) 17.877 1.043 ( 0.000 28.476 0.000) 28.476 1.623 ( -0.000 -10.321 0.000) 10.321 1.931 ( -0.000 -3.879 0.000) 3.879 1.991 ( -0.000 -6.263 0.000) 6.263 2.147 ( -0.000 -1.802 0.000) 1.802 2.401 ( 0.000 5.381 0.000) 5.381 2.449 ( 0.000 4.724 0.000) 4.724 2.535 ( -0.000 -2.302 0.000) 2.302 2.595 ( -0.000 -9.976 0.000) 9.976 2.856 ( -0.000 -1.197 0.000) 1.197 2.857 ( 0.000 2.281 0.000) 2.281 3.064 ( -0.000 -0.950 0.000) 0.950 3.151 ( -0.000 -4.871 0.000) 4.871 3.508 ( 0.000 0.032 0.000) 0.032 3.608 ( -0.000 -3.325 0.000) 3.325 3.643 ( 0.000 1.109 0.000) 1.109 3.926 ( 0.000 10.722 0.000) 10.722 4.132 ( -0.000 -0.534 0.000) 0.534 4.736 ( -0.000 -7.317 0.000) 7.317 5.615 ( -0.000 -9.020 0.000) 9.020 6.017 ( -0.000 -3.542 0.000) 3.542 6.449 ( 0.000 0.645 0.000) 0.645 6.744 ( 0.000 11.758 0.000) 11.758 8.463 ( -0.000 -4.430 0.000) 4.430 8.863 ( -0.000 -0.024 0.000) 0.024 10.612 ( 0.000 0.039 0.000) 0.039 10.730 ( 0.000 0.176 0.000) 0.176 12.291 ( 0.000 9.126 0.000) 9.126 13.147 ( 0.000 0.441 0.000) 0.441 13.607 ( -0.000 -0.383 0.000) 0.383 14.217 ( -0.000 -0.002 0.000) 0.002 14.892 ( -0.000 -2.309 0.000) 2.309 17.263 ( -0.000 -1.141 0.000) 1.141 17.783 ( -0.000 -2.379 0.000) 2.379 ======================= Grid point 19 (13/105) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 11.776 -0.000 0.000) 11.776 0.674 ( 15.465 -0.000 0.000) 15.465 1.371 ( 15.632 -0.000 0.000) 15.632 1.819 ( 2.966 -0.000 0.000) 2.966 1.825 ( -5.895 0.000 0.000) 5.895 2.066 ( 0.727 -0.000 0.000) 0.727 2.200 ( -2.161 0.000 0.000) 2.161 2.243 ( 1.567 -0.000 0.000) 1.567 2.398 ( -3.141 0.000 0.000) 3.141 2.401 ( -20.026 0.000 0.000) 20.026 2.407 ( -2.203 0.000 0.000) 2.203 2.550 ( -4.020 0.000 0.000) 4.020 2.853 ( 3.160 -0.000 0.000) 3.160 2.990 ( 1.672 -0.000 0.000) 1.672 3.109 ( -3.762 0.000 0.000) 3.762 3.488 ( 0.691 -0.000 0.000) 0.691 3.572 ( -0.801 0.000 0.000) 0.801 3.797 ( -1.865 0.000 0.000) 1.865 3.947 ( 2.159 -0.000 0.000) 2.159 4.349 ( 6.325 -0.000 0.000) 6.325 4.798 ( -0.427 0.000 0.000) 0.427 6.134 ( 1.426 -0.000 0.000) 1.426 6.170 ( -5.324 0.000 0.000) 5.324 6.227 ( -1.876 0.000 0.000) 1.876 6.526 ( -5.097 0.000 0.000) 5.097 7.717 ( 4.868 -0.000 0.000) 4.868 8.866 ( 0.037 -0.000 0.000) 0.037 10.621 ( 0.186 -0.000 0.000) 0.186 10.730 ( 0.160 -0.000 0.000) 0.160 13.178 ( 1.146 -0.000 0.000) 1.146 13.568 ( -0.435 0.000 0.000) 0.435 13.587 ( -7.739 0.000 0.000) 7.739 14.393 ( -2.013 0.000 0.000) 2.013 14.438 ( 4.754 -0.000 0.000) 4.754 16.768 ( 0.560 -0.000 0.000) 0.560 17.347 ( 2.426 -0.000 0.000) 2.426 ======================= Grid point 20 (14/105) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 10.516 -5.141 0.000) 11.705 0.894 ( 13.892 -5.081 0.000) 14.792 1.473 ( -3.656 -4.042 0.000) 5.451 1.729 ( -5.318 2.262 0.000) 5.779 1.871 ( -3.908 3.879 0.000) 5.506 2.042 ( 1.800 4.257 0.000) 4.622 2.087 ( -2.455 6.529 0.000) 6.976 2.230 ( -1.361 -3.998 0.000) 4.224 2.284 ( -2.169 -3.597 0.000) 4.200 2.410 ( -0.430 -2.378 0.000) 2.417 2.441 ( -1.058 -5.302 0.000) 5.407 2.576 ( -2.275 -6.118 0.000) 6.527 2.866 ( 3.079 2.701 0.000) 4.096 2.996 ( 1.263 1.496 0.000) 1.958 3.078 ( -4.148 -0.969 0.000) 4.260 3.485 ( -0.873 0.270 0.000) 0.914 3.581 ( -0.575 -1.461 0.000) 1.570 3.737 ( -2.302 2.965 0.000) 3.754 3.953 ( 2.135 1.122 0.000) 2.412 4.394 ( 4.668 2.771 0.000) 5.428 4.775 ( -0.425 2.306 0.000) 2.345 5.899 ( -2.050 16.096 0.000) 16.226 6.096 ( 0.291 4.452 0.000) 4.461 6.263 ( -0.584 -4.334 0.000) 4.374 6.687 ( -6.951 -17.038 0.000) 18.401 7.813 ( 3.198 -4.795 0.000) 5.763 8.867 ( 0.045 0.039 0.000) 0.060 10.624 ( 0.006 -0.180 0.000) 0.180 10.734 ( 0.095 -0.170 0.000) 0.195 13.177 ( 0.709 1.986 0.000) 2.108 13.370 ( 0.205 12.264 0.000) 12.266 13.583 ( -1.442 -0.775 0.000) 1.637 14.314 ( 0.709 3.538 0.000) 3.608 14.571 ( -0.925 -6.348 0.000) 6.415 16.869 ( -2.588 -9.809 0.000) 10.145 17.384 ( 2.656 -1.272 0.000) 2.945 ======================= Grid point 21 (15/105) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 8.886 -8.111 0.000) 12.031 1.131 ( 10.163 -5.733 0.000) 11.668 1.463 ( -6.542 1.341 0.000) 6.679 1.550 ( -13.164 5.725 0.000) 14.354 1.684 ( -6.330 -1.038 0.000) 6.415 1.940 ( -0.772 8.335 0.000) 8.371 2.053 ( 0.395 2.300 0.000) 2.334 2.206 ( -5.278 -0.761 0.000) 5.333 2.430 ( 0.641 -8.899 0.000) 8.922 2.495 ( 2.869 -5.844 0.000) 6.510 2.579 ( 6.130 -6.347 0.000) 8.823 2.680 ( 3.291 -4.843 0.000) 5.856 2.827 ( 1.679 4.904 0.000) 5.183 2.951 ( -1.559 3.061 0.000) 3.435 3.060 ( -1.961 -1.038 0.000) 2.219 3.460 ( -1.633 0.768 0.000) 1.805 3.586 ( -1.303 -0.355 0.000) 1.350 3.666 ( 0.415 4.409 0.000) 4.428 4.002 ( 0.920 -5.787 0.000) 5.859 4.352 ( 1.728 6.210 0.000) 6.446 4.707 ( -0.123 5.464 0.000) 5.465 5.667 ( -0.370 9.694 0.000) 9.701 6.017 ( -0.114 4.562 0.000) 4.563 6.334 ( 0.088 -4.134 0.000) 4.135 6.858 ( -6.991 -12.306 0.000) 14.153 7.944 ( 2.965 -6.532 0.000) 7.174 8.866 ( 0.033 0.087 0.000) 0.093 10.625 ( -0.196 -0.086 0.000) 0.214 10.737 ( -0.081 -0.127 0.000) 0.151 13.087 ( 1.233 9.709 0.000) 9.787 13.248 ( 1.755 4.187 0.000) 4.539 13.579 ( -1.042 -0.512 0.000) 1.160 14.271 ( -0.334 2.071 0.000) 2.097 14.646 ( -0.653 -4.264 0.000) 4.314 16.993 ( -3.852 -9.002 0.000) 9.791 17.455 ( 3.008 -3.231 0.000) 4.414 ======================= Grid point 22 (16/105) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( -6.368 11.959 0.000) 13.549 1.185 ( 6.772 -3.533 0.000) 7.638 1.301 ( -0.288 -2.830 0.000) 2.844 1.550 ( 0.463 -5.514 0.000) 5.533 1.662 ( -5.687 -3.407 0.000) 6.629 1.822 ( -1.106 3.237 0.000) 3.421 2.018 ( -2.340 -2.448 0.000) 3.386 2.167 ( -3.066 -0.437 0.000) 3.097 2.552 ( 1.978 -2.239 0.000) 2.988 2.600 ( 0.477 8.904 0.000) 8.917 2.643 ( 1.923 -6.201 0.000) 6.493 2.747 ( 3.053 -2.596 0.000) 4.008 2.876 ( 1.601 -1.836 0.000) 2.436 2.908 ( 0.908 -3.187 0.000) 3.314 3.046 ( -1.688 0.769 0.000) 1.854 3.442 ( -0.541 -0.746 0.000) 0.922 3.583 ( -0.465 -0.915 0.000) 1.026 3.598 ( 1.375 4.410 0.000) 4.619 4.163 ( 0.111 -11.657 0.000) 11.658 4.246 ( -0.365 6.361 0.000) 6.371 4.580 ( 0.029 9.580 0.000) 9.580 5.547 ( -0.172 4.686 0.000) 4.690 5.952 ( -0.076 2.625 0.000) 2.626 6.399 ( 0.459 -2.988 0.000) 3.023 6.945 ( -4.773 -6.041 0.000) 7.699 8.099 ( 2.785 -7.718 0.000) 8.205 8.864 ( 0.013 0.106 0.000) 0.107 10.622 ( -0.280 0.109 0.000) 0.300 10.736 ( -0.149 0.007 0.000) 0.149 12.910 ( 0.606 12.358 0.000) 12.372 13.211 ( 0.423 2.221 0.000) 2.261 13.579 ( -0.544 -0.639 0.000) 0.839 14.237 ( -0.563 1.194 0.000) 1.320 14.713 ( 0.156 -4.067 0.000) 4.070 17.090 ( -2.302 -6.750 0.000) 7.131 17.557 ( 2.568 -4.725 0.000) 5.377 ======================= Grid point 23 (17/105) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 0.000 11.480 0.000) 11.480 1.155 ( 0.000 10.003 0.000) 10.003 1.372 ( -0.000 -4.446 0.000) 4.446 1.652 ( -0.000 -0.147 0.000) 0.147 1.694 ( -0.000 -7.938 0.000) 7.938 1.800 ( -0.000 -0.186 0.000) 0.186 2.108 ( -0.000 -6.366 0.000) 6.366 2.171 ( -0.000 -4.710 0.000) 4.710 2.398 ( 0.000 8.572 0.000) 8.572 2.586 ( 0.000 1.956 0.000) 1.956 2.746 ( -0.000 -2.068 0.000) 2.068 2.805 ( -0.000 -1.543 0.000) 1.543 2.878 ( -0.000 -0.674 0.000) 0.674 2.997 ( 0.000 0.789 0.000) 0.789 3.009 ( -0.000 -3.357 0.000) 3.357 3.478 ( -0.000 -3.396 0.000) 3.396 3.547 ( 0.000 2.480 0.000) 2.480 3.612 ( -0.000 -2.005 0.000) 2.005 4.157 ( 0.000 3.304 0.000) 3.304 4.350 ( -0.000 -0.086 0.000) 0.086 4.410 ( 0.000 0.619 0.000) 0.619 5.496 ( 0.000 1.158 0.000) 1.158 5.933 ( -0.000 -0.388 0.000) 0.388 6.441 ( -0.000 -1.514 0.000) 1.514 6.963 ( 0.000 0.488 0.000) 0.488 8.252 ( -0.000 -7.708 0.000) 7.708 8.863 ( 0.000 0.059 0.000) 0.059 10.617 ( 0.000 0.231 0.000) 0.231 10.734 ( 0.000 0.083 0.000) 0.083 12.689 ( 0.000 13.371 0.000) 13.371 13.180 ( 0.000 1.594 0.000) 1.594 13.588 ( -0.000 -0.698 0.000) 0.698 14.221 ( 0.000 0.410 0.000) 0.410 14.784 ( -0.000 -3.910 0.000) 3.910 17.173 ( -0.000 -4.557 0.000) 4.557 17.658 ( -0.000 -4.856 0.000) 4.856 ======================= Grid point 28 (18/105) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( 10.635 -0.000 0.000) 10.635 1.005 ( 12.657 -0.000 0.000) 12.657 1.358 ( -9.387 0.000 0.000) 9.387 1.683 ( -6.023 0.000 0.000) 6.023 1.809 ( -13.968 0.000 0.000) 13.968 2.073 ( 0.512 -0.000 0.000) 0.512 2.162 ( 2.320 -0.000 0.000) 2.320 2.210 ( -2.663 0.000 0.000) 2.663 2.298 ( 11.895 -0.000 0.000) 11.895 2.352 ( -3.123 0.000 0.000) 3.123 2.388 ( -0.515 0.000 0.000) 0.515 2.485 ( -0.514 0.000 0.000) 0.514 2.920 ( 2.399 -0.000 0.000) 2.399 3.015 ( 0.557 -0.000 0.000) 0.557 3.052 ( -1.167 0.000 0.000) 1.167 3.477 ( -1.010 0.000 0.000) 1.010 3.542 ( -2.955 0.000 0.000) 2.955 3.725 ( -2.890 0.000 0.000) 2.890 3.992 ( 1.572 -0.000 0.000) 1.572 4.472 ( 4.012 -0.000 0.000) 4.012 4.787 ( -0.479 0.000 0.000) 0.479 6.062 ( -3.552 0.000 0.000) 3.552 6.163 ( 1.041 -0.000 0.000) 1.041 6.194 ( -1.069 0.000 0.000) 1.069 6.417 ( -3.913 0.000 0.000) 3.913 7.812 ( 3.156 -0.000 0.000) 3.156 8.867 ( 0.035 -0.000 0.000) 0.035 10.623 ( 0.017 -0.000 0.000) 0.017 10.734 ( 0.110 -0.000 0.000) 0.110 13.200 ( 0.705 -0.000 0.000) 0.705 13.444 ( -4.502 0.000 0.000) 4.502 13.559 ( -0.271 0.000 0.000) 0.271 14.353 ( -1.356 0.000 0.000) 1.356 14.520 ( 2.400 -0.000 0.000) 2.400 16.781 ( 0.451 -0.000 0.000) 0.451 17.397 ( 1.745 -0.000 0.000) 1.745 ======================= Grid point 29 (19/105) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 9.064 -3.849 0.000) 9.847 1.149 ( 5.091 -2.723 0.000) 5.774 1.301 ( -6.500 -6.333 0.000) 9.075 1.581 ( -7.320 7.056 0.000) 10.167 1.624 ( -5.606 2.401 0.000) 6.098 2.079 ( -0.401 1.951 0.000) 1.991 2.093 ( -0.322 6.466 0.000) 6.474 2.190 ( -2.056 3.922 0.000) 4.428 2.291 ( 0.014 -5.796 0.000) 5.796 2.415 ( -0.164 -4.087 0.000) 4.090 2.536 ( 5.413 -6.922 0.000) 8.787 2.580 ( 3.229 -8.944 0.000) 9.509 2.927 ( 1.923 1.934 0.000) 2.728 3.003 ( -1.312 4.594 0.000) 4.777 3.029 ( 0.125 -1.022 0.000) 1.030 3.459 ( -0.824 0.830 0.000) 1.170 3.522 ( -3.603 -2.153 0.000) 4.197 3.704 ( -0.275 0.124 0.000) 0.301 3.988 ( 0.831 1.355 0.000) 1.589 4.469 ( 1.747 4.384 0.000) 4.719 4.766 ( -0.228 2.056 0.000) 2.068 5.862 ( -0.917 13.502 0.000) 13.533 6.098 ( -0.005 4.900 0.000) 4.900 6.258 ( 0.030 -4.699 0.000) 4.699 6.561 ( -3.210 -14.804 0.000) 15.148 7.876 ( 1.687 -4.165 0.000) 4.493 8.867 ( 0.018 0.040 0.000) 0.044 10.623 ( -0.043 -0.027 0.000) 0.051 10.735 ( 0.026 -0.041 0.000) 0.048 13.186 ( 0.146 2.586 0.000) 2.590 13.354 ( -0.756 5.425 0.000) 5.477 13.561 ( -0.444 -0.394 0.000) 0.593 14.312 ( -0.344 2.743 0.000) 2.764 14.576 ( 0.473 -3.525 0.000) 3.557 16.838 ( -0.495 -5.882 0.000) 5.903 17.430 ( 1.137 -2.111 0.000) 2.398 ======================= Grid point 30 (20/105) ======================= q-point: (-0.38 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( -0.000 -6.781 0.000) 6.781 1.200 ( -0.000 -3.786 0.000) 3.786 1.349 ( 0.000 12.771 0.000) 12.771 1.434 ( -0.000 -9.731 0.000) 9.731 1.582 ( -0.000 -0.295 0.000) 0.295 1.936 ( 0.000 9.185 0.000) 9.185 2.024 ( 0.000 4.111 0.000) 4.111 2.140 ( -0.000 -0.248 0.000) 0.248 2.437 ( -0.000 -9.174 0.000) 9.174 2.513 ( -0.000 -7.131 0.000) 7.131 2.662 ( -0.000 -5.277 0.000) 5.277 2.777 ( -0.000 -9.363 0.000) 9.363 2.856 ( 0.000 10.317 0.000) 10.317 2.912 ( 0.000 1.896 0.000) 1.896 3.044 ( -0.000 -0.500 0.000) 0.500 3.438 ( 0.000 0.727 0.000) 0.727 3.540 ( -0.000 -2.328 0.000) 2.328 3.685 ( 0.000 3.184 0.000) 3.184 4.013 ( -0.000 -5.137 0.000) 5.137 4.371 ( 0.000 7.629 0.000) 7.629 4.706 ( 0.000 5.271 0.000) 5.271 5.662 ( 0.000 9.242 0.000) 9.242 6.015 ( 0.000 4.625 0.000) 4.625 6.337 ( -0.000 -4.381 0.000) 4.381 6.769 ( -0.000 -11.479 0.000) 11.479 7.984 ( -0.000 -7.086 0.000) 7.086 8.866 ( 0.000 0.090 0.000) 0.090 10.623 ( 0.000 0.059 0.000) 0.059 10.735 ( -0.000 -0.006 0.000) 0.006 13.097 ( 0.000 8.403 0.000) 8.403 13.267 ( 0.000 4.175 0.000) 4.175 13.565 ( -0.000 -0.525 0.000) 0.525 14.265 ( 0.000 2.367 0.000) 2.367 14.643 ( -0.000 -4.133 0.000) 4.133 16.952 ( -0.000 -7.671 0.000) 7.671 17.492 ( -0.000 -4.125 0.000) 4.125 ======================= Grid point 39 (21/105) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( 0.000 -0.000 0.000) 0.000 1.166 ( -0.000 0.000 0.000) 0.000 1.174 ( 0.000 -0.000 0.000) 0.000 1.597 ( 0.000 -0.000 0.000) 0.000 1.620 ( 0.000 -0.000 0.000) 0.000 2.075 ( 0.000 -0.000 0.000) 0.000 2.175 ( 0.000 -0.000 0.000) 0.000 2.177 ( 0.000 -0.000 0.000) 0.000 2.297 ( 0.000 -0.000 0.000) 0.000 2.378 ( 0.000 -0.000 0.000) 0.000 2.490 ( 0.000 -0.000 0.000) 0.000 2.506 ( 0.000 -0.000 0.000) 0.000 2.950 ( 0.000 -0.000 0.000) 0.000 3.016 ( 0.000 -0.000 0.000) 0.000 3.046 ( 0.000 -0.000 0.000) 0.000 3.463 ( 0.000 -0.000 0.000) 0.000 3.477 ( 0.000 -0.000 0.000) 0.000 3.698 ( 0.000 -0.000 0.000) 0.000 4.011 ( 0.000 -0.000 0.000) 0.000 4.519 ( 0.000 -0.000 0.000) 0.000 4.781 ( 0.000 -0.000 0.000) 0.000 6.020 ( 0.000 -0.000 0.000) 0.000 6.176 ( 0.000 -0.000 0.000) 0.000 6.182 ( 0.000 -0.000 0.000) 0.000 6.369 ( 0.000 -0.000 0.000) 0.000 7.850 ( 0.000 -0.000 0.000) 0.000 8.868 ( 0.000 -0.000 0.000) 0.000 10.623 ( -0.000 0.000 0.000) 0.000 10.735 ( 0.000 -0.000 0.000) 0.000 13.208 ( 0.000 -0.000 0.000) 0.000 13.392 ( 0.000 -0.000 0.000) 0.000 13.556 ( 0.000 -0.000 0.000) 0.000 14.337 ( 0.000 -0.000 0.000) 0.000 14.547 ( 0.000 -0.000 0.000) 0.000 16.786 ( 0.000 -0.000 0.000) 0.000 17.418 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 69 (22/105) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.201 ( 0.000 0.000 11.116) 11.116 0.410 ( 0.000 0.000 19.666) 19.666 0.832 ( 0.000 0.000 36.529) 36.529 1.878 ( 0.000 0.000 -6.074) 6.074 1.887 ( 0.000 0.000 -7.390) 7.390 2.036 ( 0.000 0.000 1.067) 1.067 2.074 ( 0.000 0.000 -4.052) 4.052 2.292 ( 0.000 0.000 -3.221) 3.221 2.499 ( 0.000 0.000 -5.340) 5.340 2.551 ( 0.000 0.000 9.389) 9.389 2.695 ( 0.000 0.000 4.354) 4.354 2.826 ( 0.000 0.000 -0.131) 0.131 2.869 ( 0.000 0.000 0.526) 0.526 3.079 ( 0.000 0.000 -0.259) 0.259 3.225 ( 0.000 0.000 2.371) 2.371 3.265 ( 0.000 0.000 0.539) 0.539 3.570 ( 0.000 0.000 -4.708) 4.708 3.789 ( 0.000 0.000 10.971) 10.971 4.082 ( 0.000 0.000 16.361) 16.361 4.177 ( 0.000 0.000 3.240) 3.240 4.764 ( 0.000 0.000 -4.393) 4.393 5.900 ( 0.000 0.000 -4.908) 4.908 6.196 ( 0.000 0.000 -6.076) 6.076 6.306 ( 0.000 0.000 -5.484) 5.484 7.202 ( 0.000 0.000 2.477) 2.477 7.558 ( 0.000 0.000 -0.511) 0.511 9.148 ( 0.000 0.000 26.481) 26.481 10.673 ( 0.000 0.000 5.765) 5.765 12.086 ( 0.000 0.000 -3.946) 3.946 13.078 ( 0.000 0.000 -6.341) 6.341 13.612 ( 0.000 0.000 2.860) 2.860 13.839 ( 0.000 0.000 4.005) 4.005 14.216 ( 0.000 0.000 -1.658) 1.658 14.448 ( 0.000 0.000 -0.578) 0.578 16.773 ( 0.000 0.000 1.881) 1.881 17.286 ( 0.000 0.000 -2.093) 2.093 ======================= Grid point 70 (23/105) ======================= q-point: ( 0.12 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( 10.597 -3.154 10.443) 15.208 0.553 ( 15.305 -9.445 8.695) 19.977 1.016 ( 3.493 -17.486 29.745) 34.680 1.735 ( 1.112 9.469 -5.601) 11.058 1.969 ( -1.757 -2.808 -4.010) 5.201 2.017 ( -1.125 1.217 0.571) 1.753 2.124 ( 1.657 -3.862 -4.515) 6.168 2.300 ( -0.912 -3.736 -2.038) 4.353 2.445 ( -1.456 6.640 4.287) 8.037 2.490 ( -2.369 1.728 -3.020) 4.209 2.728 ( -2.361 -0.301 3.310) 4.077 2.789 ( -3.417 0.165 -0.424) 3.447 2.872 ( 2.044 2.247 -0.261) 3.049 3.017 ( -7.900 0.168 -0.295) 7.907 3.228 ( 2.611 2.127 -3.514) 4.867 3.323 ( 5.924 -2.268 0.436) 6.358 3.592 ( -2.407 -2.689 -2.541) 4.413 3.770 ( 0.162 2.369 9.312) 9.610 4.089 ( 0.265 -0.769 16.803) 16.823 4.195 ( 3.358 0.119 3.821) 5.088 4.757 ( -0.358 1.220 -4.406) 4.586 5.777 ( 2.721 12.585 -4.816) 13.748 6.134 ( -0.808 6.511 -4.886) 8.181 6.434 ( -3.667 -11.501 -3.405) 12.542 6.865 ( 1.790 13.876 15.110) 20.593 7.886 ( -7.282 -20.842 -13.562) 25.910 9.159 ( 1.463 0.075 26.555) 26.595 10.676 ( 0.401 -0.093 5.987) 6.001 11.842 ( -32.725 7.750 31.587) 46.138 12.829 ( 27.980 54.532 28.777) 67.711 13.083 ( 0.773 0.057 -6.185) 6.233 13.647 ( -0.131 0.552 3.363) 3.410 14.202 ( 0.722 0.095 -1.884) 2.019 14.733 ( -5.480 -9.060 -9.607) 14.298 17.129 ( -5.974 -21.469 -13.453) 26.030 17.310 ( -3.081 -5.637 -4.544) 7.868 ======================= Grid point 71 (24/105) ======================= q-point: ( 0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 7.140 -9.222 4.259) 12.416 0.909 ( 14.045 -10.434 9.084) 19.714 1.397 ( 6.480 -16.318 15.532) 23.441 1.604 ( 3.276 6.854 -2.208) 7.911 1.929 ( -3.266 2.271 2.902) 4.924 1.993 ( -1.288 2.114 -2.132) 3.267 2.184 ( 1.765 -0.029 -2.821) 3.328 2.321 ( -5.701 4.322 -0.732) 7.192 2.370 ( -0.638 -2.024 -0.635) 2.215 2.458 ( -0.304 -4.999 -3.424) 6.067 2.639 ( -0.404 6.326 2.472) 6.804 2.730 ( -7.580 0.151 0.304) 7.588 2.835 ( -3.143 1.037 -5.087) 6.069 2.963 ( -1.433 -0.459 2.166) 2.637 3.209 ( -0.276 2.539 -5.622) 6.175 3.414 ( 4.774 -0.630 -0.061) 4.816 3.590 ( -2.028 -0.236 -1.448) 2.503 3.714 ( -0.952 3.441 9.249) 9.915 4.131 ( -0.045 -4.309 12.533) 13.253 4.231 ( 3.778 0.778 5.177) 6.456 4.704 ( -0.380 4.334 -2.022) 4.798 5.610 ( 1.658 8.999 -2.959) 9.617 5.996 ( -0.722 7.484 -4.915) 8.983 6.499 ( -4.900 -3.763 7.000) 9.337 6.887 ( 7.587 -4.349 -1.040) 8.807 8.026 ( -10.026 -9.251 -9.301) 16.510 9.170 ( 1.070 0.338 27.292) 27.315 10.685 ( 0.606 -0.208 6.441) 6.473 11.392 ( -13.678 9.026 46.810) 49.596 12.629 ( 19.846 13.563 0.151) 24.039 13.095 ( 0.972 -0.232 -6.262) 6.341 13.639 ( -0.223 0.300 2.957) 2.980 14.213 ( 1.272 0.024 -1.855) 2.249 14.743 ( -4.983 -1.416 -6.874) 8.608 17.251 ( 0.318 -2.042 -3.944) 4.453 17.385 ( -10.117 -9.705 -7.492) 15.895 ======================= Grid point 72 (25/105) ======================= q-point: ( 0.38 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 6.716 -10.909 -0.729) 12.831 1.209 ( 7.142 -9.960 13.504) 18.237 1.426 ( 1.967 8.251 -1.816) 8.675 1.734 ( 2.809 0.349 5.408) 6.104 1.872 ( -0.821 1.340 -0.459) 1.637 1.933 ( -0.037 -0.978 4.275) 4.386 2.102 ( -8.672 0.165 2.536) 9.037 2.261 ( 3.718 -0.697 -0.801) 3.867 2.418 ( 3.485 4.166 -1.720) 5.698 2.486 ( -0.455 -1.152 -1.811) 2.194 2.602 ( -5.977 -1.041 -3.312) 6.912 2.669 ( -2.682 -5.627 0.080) 6.234 2.800 ( 0.129 1.080 -5.577) 5.683 2.940 ( -2.127 2.014 1.152) 3.147 3.140 ( -1.576 3.300 -2.424) 4.387 3.446 ( 1.475 0.745 -0.081) 1.654 3.564 ( -0.774 1.130 -0.085) 1.372 3.652 ( -0.702 2.023 8.804) 9.060 4.195 ( 1.940 -0.107 1.299) 2.337 4.285 ( -0.014 -6.016 8.386) 10.320 4.609 ( 0.207 6.453 2.747) 7.017 5.522 ( 0.909 3.343 -1.006) 3.607 5.885 ( -0.323 4.655 -7.355) 8.710 6.504 ( -1.926 -1.571 8.178) 8.547 7.043 ( 4.676 -4.280 -6.233) 8.890 8.026 ( -6.694 -3.181 -4.785) 8.822 9.173 ( 0.449 0.296 27.859) 27.864 10.695 ( 0.427 -0.177 6.844) 6.859 11.202 ( -3.915 3.359 38.754) 39.096 12.660 ( 8.719 3.484 -5.332) 10.798 13.110 ( 0.738 -0.236 -6.278) 6.326 13.632 ( -0.142 0.196 2.699) 2.709 14.227 ( 1.091 0.012 -1.698) 2.018 14.704 ( -3.104 0.071 -6.238) 6.968 17.277 ( 1.712 0.032 -2.563) 3.082 17.402 ( -7.078 -4.521 -4.425) 9.493 ======================= Grid point 73 (26/105) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 0.000 -0.000 -5.650) 5.650 1.256 ( 0.000 -0.000 9.812) 9.812 1.453 ( 0.000 -0.000 10.778) 10.778 1.626 ( 0.000 0.000 0.835) 0.835 1.852 ( 0.000 -0.000 -1.667) 1.667 1.923 ( -0.000 -0.000 0.922) 0.922 2.145 ( 0.000 -0.000 5.420) 5.420 2.327 ( 0.000 -0.000 -0.705) 0.705 2.332 ( 0.000 0.000 1.825) 1.825 2.519 ( -0.000 0.000 -4.628) 4.628 2.561 ( 0.000 -0.000 -1.711) 1.711 2.734 ( 0.000 0.000 -8.409) 8.409 2.800 ( 0.000 -0.000 2.362) 2.362 2.875 ( -0.000 -0.000 -1.355) 1.355 3.099 ( 0.000 -0.000 -0.203) 0.203 3.443 ( 0.000 -0.000 -0.150) 0.150 3.547 ( 0.000 -0.000 2.213) 2.213 3.633 ( 0.000 -0.000 6.895) 6.895 4.200 ( 0.000 -0.000 -0.695) 0.695 4.370 ( 0.000 0.000 2.117) 2.117 4.530 ( 0.000 -0.000 9.355) 9.355 5.502 ( 0.000 -0.000 -0.305) 0.305 5.842 ( 0.000 -0.000 -8.507) 8.507 6.507 ( 0.000 -0.000 8.100) 8.100 7.110 ( 0.000 -0.000 -7.368) 7.368 8.011 ( 0.000 -0.000 -3.139) 3.139 9.172 ( 0.000 -0.000 28.003) 28.003 10.699 ( 0.000 -0.000 7.009) 7.009 11.155 ( 0.000 -0.000 35.762) 35.762 12.683 ( 0.000 -0.000 -6.340) 6.340 13.117 ( 0.000 -0.000 -6.293) 6.293 13.630 ( 0.000 -0.000 2.579) 2.579 14.233 ( 0.000 0.000 -1.605) 1.605 14.684 ( 0.000 -0.000 -6.143) 6.143 17.288 ( 0.000 -0.000 -2.450) 2.450 17.397 ( 0.000 -0.000 -3.297) 3.297 ======================= Grid point 79 (27/105) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 8.829 -0.000 14.940) 17.354 0.714 ( 19.630 -0.000 11.622) 22.813 0.942 ( 14.200 -0.000 24.435) 28.261 1.859 ( -2.058 0.000 -3.298) 3.888 1.878 ( -1.143 0.000 -5.029) 5.157 2.012 ( -0.655 0.000 0.341) 0.739 2.115 ( 3.312 -0.000 -4.614) 5.680 2.250 ( -2.506 0.000 -1.295) 2.820 2.442 ( -4.351 0.000 -4.859) 6.522 2.525 ( -2.211 0.000 7.632) 7.946 2.655 ( -4.161 0.000 2.053) 4.640 2.776 ( -0.411 0.000 -2.451) 2.485 2.857 ( -16.148 0.000 -1.478) 16.215 2.956 ( 4.109 -0.000 2.625) 4.876 3.220 ( -3.419 0.000 1.048) 3.576 3.404 ( 7.432 -0.000 -1.175) 7.525 3.556 ( 0.986 -0.000 -1.694) 1.960 3.790 ( -0.444 0.000 6.908) 6.923 4.109 ( 1.571 -0.000 15.995) 16.072 4.240 ( 5.038 -0.000 2.965) 5.846 4.761 ( -0.249 0.000 -4.427) 4.434 5.991 ( 6.014 -0.000 -7.039) 9.258 6.179 ( -1.541 0.000 -6.340) 6.525 6.256 ( -3.966 0.000 -4.959) 6.350 6.954 ( -15.263 0.000 13.369) 20.290 7.602 ( 3.601 -0.000 -0.922) 3.717 9.179 ( 1.517 -0.000 27.017) 27.060 10.682 ( 0.731 -0.000 6.303) 6.345 11.559 ( -25.429 0.000 38.445) 46.094 13.088 ( 0.868 -0.000 -6.363) 6.422 13.608 ( -0.329 0.000 2.894) 2.912 13.702 ( -9.419 0.000 -2.724) 9.805 14.251 ( 4.674 -0.000 -3.887) 6.079 14.427 ( -1.706 0.000 -0.871) 1.916 16.777 ( 0.350 -0.000 1.891) 1.923 17.288 ( 0.876 -0.000 -1.508) 1.744 ======================= Grid point 80 (28/105) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 11.038 -1.108 9.366) 14.518 0.917 ( 9.125 -6.281 20.661) 23.444 1.279 ( 19.369 -11.389 8.767) 24.119 1.754 ( 0.082 6.601 -3.170) 7.323 1.892 ( -3.496 -1.504 1.128) 3.969 2.003 ( -0.770 1.459 -2.897) 3.334 2.178 ( 2.206 -2.317 -4.889) 5.843 2.251 ( -4.653 -2.636 -0.561) 5.377 2.360 ( -3.435 2.371 -1.755) 4.528 2.449 ( -1.888 3.087 1.988) 4.129 2.601 ( -9.955 -0.121 0.986) 10.004 2.692 ( -8.483 -2.028 1.077) 8.789 2.779 ( -1.508 -0.124 -5.086) 5.306 2.980 ( 2.794 1.752 3.157) 4.566 3.190 ( -3.766 -0.793 -0.702) 3.912 3.469 ( 3.610 -0.319 0.583) 3.671 3.582 ( 1.875 -0.355 -1.972) 2.744 3.755 ( -1.157 2.909 6.389) 7.115 4.108 ( 0.961 0.747 15.478) 15.526 4.301 ( 5.206 0.753 3.121) 6.117 4.746 ( -0.478 1.465 -3.953) 4.243 5.840 ( 1.679 15.301 -5.907) 16.487 6.105 ( -1.409 6.046 -4.680) 7.774 6.350 ( -2.530 -8.660 1.804) 9.201 6.836 ( -5.517 -5.075 5.337) 9.202 7.755 ( -1.534 -10.389 -3.347) 11.022 9.188 ( 0.738 0.386 27.998) 28.011 10.692 ( 0.863 -0.018 6.871) 6.925 11.312 ( -13.644 2.080 41.068) 43.325 13.091 ( 1.165 2.284 -5.978) 6.505 13.240 ( 7.328 26.481 -1.690) 27.528 13.634 ( -1.138 -0.216 2.356) 2.625 14.244 ( 2.834 1.922 -2.111) 4.023 14.584 ( -5.690 -9.739 -6.091) 12.819 16.958 ( -5.917 -16.613 -2.463) 17.807 17.307 ( 1.825 -0.470 -1.713) 2.547 ======================= Grid point 81 (29/105) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( 10.788 -5.850 2.987) 12.630 1.132 ( 6.126 -8.321 18.854) 21.500 1.571 ( 3.581 2.333 0.672) 4.327 1.703 ( 2.849 -3.479 1.964) 4.907 1.894 ( 0.368 -2.000 2.951) 3.584 1.917 ( -2.440 4.942 -2.306) 5.974 2.040 ( -11.846 6.290 0.296) 13.416 2.276 ( 0.640 -1.928 -2.480) 3.205 2.390 ( 1.327 -5.075 -1.048) 5.349 2.466 ( -1.727 -4.878 -4.757) 7.029 2.507 ( -4.341 -1.106 0.729) 4.538 2.650 ( -0.785 1.376 2.052) 2.592 2.774 ( -1.234 -1.280 -6.189) 6.439 2.970 ( 1.458 2.678 2.909) 4.214 3.142 ( -4.244 0.821 -0.876) 4.411 3.495 ( 2.339 1.309 0.629) 2.753 3.591 ( 0.560 1.384 -1.325) 1.996 3.683 ( -1.321 3.228 7.199) 8.000 4.140 ( 0.509 -3.979 12.667) 13.287 4.311 ( 2.960 3.616 2.324) 5.219 4.698 ( -0.214 3.775 -1.670) 4.133 5.636 ( 0.548 9.297 -2.734) 9.706 5.979 ( -0.707 6.734 -5.541) 8.750 6.436 ( -1.009 -4.404 7.263) 8.554 6.931 ( -4.084 -9.677 -4.801) 11.549 7.881 ( -1.319 -7.020 -3.007) 7.750 9.185 ( 0.226 0.561 28.377) 28.384 10.701 ( 0.687 0.079 7.320) 7.353 11.178 ( -5.834 1.055 36.772) 37.247 12.939 ( 7.290 14.896 -4.977) 17.315 13.130 ( 2.129 1.459 -6.300) 6.808 13.627 ( -0.866 -0.223 2.476) 2.633 14.245 ( 1.093 0.911 -1.869) 2.349 14.632 ( -3.768 -3.779 -6.034) 8.055 17.114 ( -7.679 -11.088 -2.571) 13.730 17.350 ( 3.146 -1.378 -2.194) 4.076 ======================= Grid point 82 (30/105) ======================= q-point: ( 0.50 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 8.638 -5.957 -2.205) 10.722 1.282 ( 0.107 0.290 12.162) 12.166 1.455 ( -2.697 3.637 6.612) 8.014 1.662 ( -4.798 6.107 2.028) 8.027 1.805 ( -4.976 -1.282 -2.301) 5.630 1.875 ( -5.225 -2.010 3.599) 6.655 2.052 ( 1.596 -5.697 1.230) 6.043 2.268 ( -5.130 -0.545 -1.314) 5.323 2.454 ( 2.491 2.145 -2.881) 4.371 2.523 ( 4.504 -4.755 -2.503) 7.011 2.567 ( 2.611 0.390 -0.457) 2.680 2.666 ( 1.151 -3.388 -1.954) 4.077 2.798 ( 0.759 -2.593 -3.473) 4.401 2.914 ( 0.053 3.823 1.545) 4.123 3.093 ( -2.206 0.323 0.363) 2.259 3.479 ( 1.543 2.896 -1.691) 3.691 3.561 ( -0.095 1.255 3.751) 3.957 3.636 ( -0.822 0.938 5.432) 5.573 4.226 ( 0.805 -0.577 2.292) 2.497 4.280 ( -0.564 -2.930 5.565) 6.314 4.615 ( 0.246 5.941 3.151) 6.729 5.534 ( 0.164 3.809 -0.811) 3.898 5.877 ( -0.320 4.217 -7.654) 8.745 6.489 ( 0.500 -2.376 8.385) 8.730 7.014 ( -6.473 -6.447 -7.114) 11.579 7.984 ( 2.631 -4.739 -2.830) 6.115 9.177 ( -0.060 0.478 28.178) 28.183 10.703 ( 0.296 0.290 7.449) 7.460 11.132 ( -2.225 -0.785 34.296) 34.377 12.799 ( 3.460 9.926 -6.319) 12.265 13.129 ( 0.873 0.943 -6.375) 6.503 13.623 ( -0.667 -0.362 2.554) 2.664 14.235 ( -0.487 0.627 -1.748) 1.919 14.656 ( -0.788 -2.554 -5.904) 6.481 17.178 ( -6.001 -6.225 -1.639) 8.800 17.424 ( 4.627 -1.964 -3.219) 5.969 ======================= Grid point 83 (31/105) ======================= q-point: (-0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( -5.021 11.963 -0.642) 12.990 1.291 ( -1.520 -1.531 -3.850) 4.413 1.324 ( -1.621 6.446 12.033) 13.747 1.645 ( -2.333 -5.015 3.741) 6.677 1.804 ( -2.139 -5.456 1.237) 5.990 1.924 ( 1.181 -3.712 5.849) 7.028 2.131 ( -1.546 -4.205 0.491) 4.507 2.219 ( -5.377 -2.086 0.112) 5.769 2.388 ( 3.296 8.146 3.090) 9.315 2.531 ( -0.511 2.732 -3.833) 4.735 2.654 ( 5.173 -2.243 -5.089) 7.595 2.739 ( 0.476 -3.930 -5.226) 6.556 2.820 ( 3.020 4.405 1.253) 5.486 2.928 ( 3.000 -2.668 -0.303) 4.026 3.084 ( -1.988 -2.438 -0.529) 3.190 3.450 ( 0.469 1.801 -2.499) 3.116 3.568 ( 1.872 -0.888 3.769) 4.301 3.628 ( -0.446 -0.954 6.160) 6.250 4.179 ( -1.504 1.976 -0.429) 2.520 4.371 ( 0.098 -1.778 1.974) 2.659 4.529 ( -0.027 1.405 9.575) 9.678 5.495 ( -0.515 0.828 -0.250) 1.007 5.841 ( -0.010 -0.431 -8.523) 8.534 6.531 ( 1.988 -1.011 9.056) 9.327 6.994 ( -7.815 -0.935 -6.807) 10.406 8.102 ( 5.848 -3.072 -4.698) 8.106 9.168 ( -0.327 0.288 27.728) 27.731 10.697 ( -0.107 0.494 7.204) 7.222 11.157 ( 0.133 -3.902 36.415) 36.624 12.654 ( -1.999 8.672 -6.218) 10.857 13.116 ( -0.017 1.045 -6.299) 6.385 13.625 ( -0.365 -0.541 2.785) 2.861 14.217 ( -1.086 0.331 -1.738) 2.076 14.704 ( 1.348 -2.613 -5.963) 6.649 17.205 ( -3.602 -3.680 -1.336) 5.320 17.512 ( 5.850 -1.107 -5.062) 7.815 ======================= Grid point 84 (32/105) ======================= q-point: (-0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( -3.849 11.776 2.020) 12.553 1.009 ( -6.627 15.471 1.520) 16.899 1.424 ( 0.668 -6.301 -1.430) 6.496 1.616 ( -3.603 6.962 11.895) 14.246 1.913 ( 1.399 -4.953 3.598) 6.280 1.945 ( 0.280 -0.602 6.408) 6.442 2.139 ( -2.777 -1.221 -0.836) 3.147 2.291 ( 3.369 -6.255 -2.546) 7.547 2.369 ( -0.587 -2.465 -1.248) 2.825 2.502 ( 0.970 -1.251 -0.616) 1.699 2.629 ( -0.556 7.296 -4.840) 8.773 2.775 ( 0.068 -0.402 -3.211) 3.237 2.871 ( 8.140 -1.479 0.317) 8.279 2.976 ( 1.649 -1.079 0.904) 2.169 3.110 ( -5.481 -4.214 -2.606) 7.389 3.419 ( -0.053 2.417 -3.732) 4.447 3.616 ( 2.639 -0.937 -0.413) 2.830 3.662 ( -0.075 -3.206 9.311) 9.848 4.149 ( -1.522 -0.552 1.078) 1.945 4.285 ( 0.033 8.277 10.529) 13.393 4.607 ( 0.012 -7.021 2.306) 7.390 5.500 ( -0.756 -2.692 -0.941) 2.950 5.890 ( 0.160 -5.065 -7.150) 8.764 6.576 ( 3.752 -0.767 10.608) 11.278 6.874 ( -7.278 4.836 -5.766) 10.469 8.200 ( 5.680 0.180 -9.290) 10.890 9.159 ( -0.544 0.198 27.146) 27.152 10.686 ( -0.251 0.516 6.712) 6.737 11.294 ( 3.225 -11.515 45.483) 47.028 12.457 ( -6.723 8.561 -5.075) 12.010 13.097 ( -0.307 0.855 -6.242) 6.308 13.632 ( -0.078 -0.586 3.055) 3.112 14.203 ( -0.688 0.096 -1.812) 1.940 14.767 ( 1.766 -2.370 -6.301) 6.960 17.224 ( -1.468 -1.978 -1.609) 2.942 17.580 ( 5.474 1.315 -8.914) 10.543 ======================= Grid point 85 (33/105) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 0.000 12.260 3.939) 12.878 0.683 ( 0.000 15.849 3.765) 16.290 1.337 ( 0.000 19.964 23.643) 30.944 1.563 ( -0.000 -9.314 -4.275) 10.248 1.980 ( -0.000 -3.542 3.157) 4.744 1.989 ( -0.000 -1.217 -3.008) 3.245 2.159 ( -0.000 -0.725 -0.622) 0.955 2.351 ( -0.000 -2.188 -0.617) 2.273 2.396 ( 0.000 3.161 -4.802) 5.749 2.497 ( 0.000 2.577 -2.668) 3.709 2.638 ( -0.000 -9.691 2.520) 10.014 2.795 ( -0.000 -1.593 -3.867) 4.183 2.890 ( 0.000 3.103 2.900) 4.247 3.069 ( -0.000 -0.985 0.351) 1.046 3.107 ( -0.000 -5.514 -3.314) 6.433 3.362 ( 0.000 4.024 -3.728) 5.486 3.640 ( 0.000 0.485 -2.483) 2.530 3.718 ( -0.000 -3.300 9.856) 10.394 4.154 ( 0.000 6.224 16.210) 17.364 4.160 ( -0.000 -1.286 2.783) 3.066 4.711 ( -0.000 -4.636 -2.472) 5.253 5.584 ( -0.000 -8.064 -2.469) 8.433 6.006 ( -0.000 -8.005 -4.752) 9.310 6.661 ( -0.000 -5.679 15.945) 16.926 6.675 ( 0.000 11.382 -6.517) 13.115 8.179 ( 0.000 7.825 -16.100) 17.901 9.151 ( 0.000 0.187 26.716) 26.716 10.677 ( 0.000 0.306 6.196) 6.204 11.685 ( -0.000 -33.038 63.722) 71.777 12.242 ( 0.000 8.745 -4.603) 9.883 13.084 ( 0.000 0.464 -6.263) 6.280 13.641 ( -0.000 -0.455 3.237) 3.269 14.198 ( 0.000 0.030 -1.882) 1.882 14.808 ( -0.000 -0.627 -7.371) 7.398 17.235 ( -0.000 -0.150 -2.623) 2.627 17.551 ( 0.000 7.928 -15.909) 17.775 ======================= Grid point 88 (34/105) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 12.890 -0.000 8.927) 15.679 0.932 ( 6.246 -0.000 24.393) 25.180 1.413 ( 15.643 -0.000 3.938) 16.131 1.819 ( -4.287 0.000 -0.626) 4.332 1.830 ( 2.585 -0.000 0.044) 2.585 2.023 ( 1.422 -0.000 -1.907) 2.379 2.175 ( -5.614 0.000 -1.410) 5.788 2.186 ( 1.669 -0.000 -5.221) 5.481 2.346 ( -2.804 0.000 -5.608) 6.270 2.419 ( -13.223 0.000 2.440) 13.446 2.489 ( -5.718 0.000 5.067) 7.641 2.535 ( -5.959 0.000 -0.232) 5.963 2.795 ( 1.647 -0.000 -5.401) 5.647 3.026 ( 1.591 -0.000 3.383) 3.738 3.147 ( -2.029 0.000 3.005) 3.626 3.484 ( 0.985 -0.000 -0.787) 1.261 3.603 ( 1.337 -0.000 2.868) 3.164 3.773 ( -0.888 0.000 2.195) 2.368 4.128 ( 0.018 -0.000 14.995) 14.995 4.372 ( 5.857 -0.000 2.162) 6.243 4.752 ( -0.537 0.000 -4.546) 4.577 6.116 ( 4.675 -0.000 -5.716) 7.385 6.117 ( -4.112 0.000 -5.271) 6.685 6.166 ( -2.914 0.000 -5.581) 6.296 6.655 ( -10.739 0.000 13.052) 16.902 7.701 ( 4.583 -0.000 -1.642) 4.869 9.197 ( 0.181 -0.000 28.747) 28.748 10.702 ( 0.928 -0.000 7.658) 7.714 11.200 ( -8.379 0.000 37.242) 38.173 13.112 ( 1.088 -0.000 -6.421) 6.513 13.495 ( -8.194 0.000 -7.554) 11.145 13.598 ( -0.476 0.000 2.883) 2.922 14.372 ( 4.992 -0.000 -5.518) 7.441 14.379 ( -2.297 0.000 -1.528) 2.759 16.788 ( 0.571 -0.000 1.916) 2.000 17.325 ( 2.112 -0.000 -2.081) 2.965 ======================= Grid point 89 (35/105) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 12.089 -0.075 6.794) 13.867 1.072 ( 6.068 -6.519 19.006) 20.989 1.546 ( 0.110 -4.568 6.285) 7.770 1.728 ( -4.311 3.320 -0.132) 5.442 1.866 ( -3.657 2.142 -0.822) 4.317 2.006 ( -1.009 5.116 -3.920) 6.524 2.043 ( -2.166 4.252 -0.577) 4.806 2.213 ( -0.810 -3.188 -2.549) 4.161 2.321 ( -2.000 -2.544 2.002) 3.806 2.369 ( -0.215 -4.110 -4.633) 6.197 2.458 ( -1.328 -1.307 1.673) 2.504 2.546 ( -3.998 -6.783 -0.796) 7.914 2.806 ( 2.576 1.446 -5.438) 6.189 3.032 ( 0.779 0.645 2.672) 2.857 3.113 ( -1.830 2.074 3.483) 4.447 3.502 ( -0.503 -1.466 -1.423) 2.104 3.606 ( -0.238 0.434 5.503) 5.525 3.733 ( -0.723 3.170 1.546) 3.600 4.118 ( 0.007 0.233 14.004) 14.006 4.411 ( 4.104 2.858 1.636) 5.262 4.735 ( -0.533 1.320 -3.978) 4.225 5.844 ( -0.903 14.789 -4.523) 15.492 6.077 ( -1.006 5.409 -5.477) 7.763 6.331 ( 0.718 -8.097 3.493) 8.847 6.657 ( -8.677 -11.485 2.146) 14.553 7.792 ( 3.244 -4.603 -2.041) 5.990 9.194 ( -0.081 0.351 28.909) 28.911 10.711 ( 0.749 0.134 8.279) 8.314 11.127 ( -4.350 0.133 33.936) 34.214 13.111 ( 0.591 1.986 -6.394) 6.721 13.291 ( -0.898 11.431 -7.290) 13.587 13.605 ( -1.117 -0.835 2.385) 2.763 14.292 ( 0.722 3.464 -2.204) 4.169 14.512 ( -0.657 -6.240 -5.326) 8.230 16.876 ( -1.862 -8.590 0.851) 8.830 17.360 ( 2.396 -1.176 -2.373) 3.571 ======================= Grid point 90 (36/105) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 10.507 -4.033 3.161) 11.690 1.243 ( 3.468 -5.950 12.330) 14.123 1.516 ( -7.736 9.060 3.354) 12.377 1.627 ( -6.103 -3.006 7.777) 10.333 1.718 ( -7.351 -0.618 3.557) 8.190 1.860 ( -1.456 7.032 -5.759) 9.206 2.036 ( 0.490 1.539 -1.307) 2.077 2.195 ( -5.080 -0.429 -1.206) 5.239 2.422 ( 1.122 -6.223 -2.763) 6.901 2.471 ( 1.229 -5.516 -3.414) 6.603 2.534 ( 3.873 -5.670 -1.749) 7.085 2.663 ( 3.924 -6.773 -0.796) 7.868 2.806 ( 3.329 2.590 -2.956) 5.151 2.990 ( -1.025 4.976 3.901) 6.406 3.066 ( -1.344 0.125 1.410) 1.951 3.510 ( -1.512 -0.623 -2.608) 3.079 3.583 ( -0.796 1.283 8.065) 8.205 3.667 ( 0.080 3.794 0.672) 3.854 4.148 ( 0.198 -4.013 11.842) 12.505 4.359 ( 1.293 6.524 0.701) 6.688 4.694 ( -0.157 3.182 -1.601) 3.565 5.639 ( -0.117 8.663 -2.147) 8.926 5.965 ( -0.477 6.278 -6.257) 8.876 6.441 ( 1.257 -4.279 9.114) 10.147 6.772 ( -7.688 -11.612 -6.067) 15.191 7.919 ( 2.880 -6.228 -2.392) 7.266 9.185 ( -0.129 0.536 28.561) 28.566 10.714 ( 0.412 0.379 8.445) 8.463 11.094 ( -2.101 -0.503 31.987) 32.060 13.015 ( 0.951 9.856 -6.834) 12.031 13.175 ( 1.378 3.468 -6.940) 7.879 13.605 ( -0.865 -0.598 2.547) 2.756 14.250 ( -0.432 1.948 -2.089) 2.889 14.589 ( -0.353 -4.170 -5.373) 6.810 16.993 ( -3.186 -8.292 0.105) 8.884 17.423 ( 2.732 -2.836 -2.969) 4.932 ======================= Grid point 91 (37/105) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( -4.937 11.171 1.177) 12.270 1.275 ( 6.903 -3.039 0.892) 7.595 1.402 ( -1.413 -0.388 7.732) 7.869 1.571 ( -3.473 2.941 4.975) 6.743 1.677 ( -4.274 -3.837 2.355) 6.208 1.851 ( 1.489 -5.428 4.389) 7.138 2.020 ( -2.694 -2.752 -0.076) 3.852 2.152 ( -3.141 -0.465 -1.432) 3.483 2.510 ( 1.695 -1.605 -4.399) 4.980 2.555 ( -0.638 -1.493 -5.038) 5.294 2.650 ( 1.601 -3.908 -1.503) 4.483 2.737 ( 4.207 5.930 1.358) 7.396 2.850 ( 2.332 -4.268 -1.098) 4.986 2.932 ( 1.236 -1.078 1.716) 2.373 3.044 ( -1.934 1.123 0.320) 2.259 3.490 ( -0.362 1.379 -4.141) 4.380 3.568 ( 0.220 -0.427 9.868) 9.880 3.621 ( -0.103 1.371 0.565) 1.486 4.238 ( 0.409 3.221 1.284) 3.492 4.261 ( -0.806 -4.505 5.708) 7.316 4.619 ( 0.093 5.649 3.404) 6.596 5.534 ( -0.103 4.159 -0.618) 4.205 5.871 ( -0.140 3.926 -7.879) 8.804 6.516 ( 1.367 -2.884 10.550) 11.022 6.853 ( -5.231 -6.529 -7.902) 11.508 8.062 ( 2.531 -6.632 -3.503) 7.916 9.174 ( -0.123 0.592 28.009) 28.016 10.708 ( 0.084 0.638 8.108) 8.134 11.098 ( -0.739 -2.137 32.598) 32.676 12.838 ( 0.503 11.996 -6.804) 13.801 13.144 ( 0.359 1.950 -6.528) 6.822 13.608 ( -0.421 -0.725 2.790) 2.913 14.218 ( -0.619 1.077 -1.959) 2.320 14.656 ( 0.294 -3.842 -5.472) 6.693 17.085 ( -2.011 -6.280 -0.319) 6.602 17.511 ( 2.289 -3.822 -4.163) 6.098 ======================= Grid point 92 (38/105) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( 0.000 11.299 2.601) 11.594 1.240 ( 0.000 14.124 -1.269) 14.181 1.364 ( -0.000 -1.732 -0.320) 1.761 1.586 ( -0.000 -5.109 5.765) 7.703 1.780 ( -0.000 -8.849 6.273) 10.847 1.958 ( -0.000 -3.188 9.002) 9.550 2.082 ( -0.000 -4.727 -1.847) 5.075 2.165 ( -0.000 -5.201 -1.097) 5.315 2.432 ( 0.000 9.645 3.003) 10.102 2.525 ( 0.000 1.561 -4.802) 5.049 2.699 ( 0.000 0.361 -6.778) 6.787 2.748 ( -0.000 -2.795 -2.113) 3.504 2.911 ( -0.000 -1.849 2.175) 2.854 2.980 ( 0.000 1.969 -1.030) 2.222 3.007 ( -0.000 -3.153 0.076) 3.154 3.460 ( 0.000 2.063 -4.878) 5.296 3.603 ( -0.000 -2.961 10.984) 11.376 3.617 ( -0.000 -0.776 -0.791) 1.108 4.156 ( 0.000 2.901 -0.095) 2.903 4.373 ( -0.000 -2.503 1.819) 3.094 4.529 ( 0.000 1.945 9.801) 9.992 5.487 ( 0.000 1.264 -0.175) 1.276 5.841 ( -0.000 -0.620 -8.538) 8.560 6.568 ( -0.000 -2.126 11.281) 11.480 6.878 ( -0.000 -0.121 -7.832) 7.833 8.182 ( -0.000 -5.029 -5.966) 7.802 9.163 ( 0.000 0.526 27.457) 27.462 10.696 ( 0.000 0.722 7.425) 7.460 11.159 ( -0.000 -5.790 37.102) 37.551 12.625 ( 0.000 12.854 -6.089) 14.224 13.116 ( 0.000 1.485 -6.305) 6.478 13.619 ( -0.000 -0.778 2.984) 3.084 14.202 ( 0.000 0.370 -1.848) 1.885 14.723 ( -0.000 -3.600 -5.813) 6.837 17.162 ( -0.000 -4.164 -0.865) 4.253 17.587 ( -0.000 -2.975 -6.207) 6.883 ======================= Grid point 97 (39/105) ======================= q-point: ( 0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 4.626 -0.000 17.094) 17.709 1.065 ( 11.581 -0.000 5.554) 12.844 1.474 ( -4.526 0.000 9.950) 10.931 1.695 ( -5.817 0.000 1.233) 5.946 1.801 ( -12.214 0.000 -0.347) 12.219 2.048 ( 0.817 -0.000 -4.917) 4.985 2.100 ( 2.408 -0.000 -0.822) 2.544 2.175 ( -1.550 0.000 -3.117) 3.481 2.329 ( 0.040 -0.000 -6.518) 6.518 2.352 ( 8.950 -0.000 4.972) 10.238 2.398 ( -5.310 0.000 -3.172) 6.185 2.434 ( -1.313 0.000 2.250) 2.605 2.849 ( 2.972 -0.000 -5.555) 6.300 3.018 ( -1.714 0.000 0.407) 1.762 3.145 ( 1.014 -0.000 6.479) 6.558 3.467 ( -2.489 0.000 -2.872) 3.801 3.607 ( -0.401 0.000 9.866) 9.874 3.748 ( -1.175 0.000 0.645) 1.341 4.121 ( -0.343 0.000 12.626) 12.631 4.484 ( 3.606 -0.000 1.146) 3.784 4.738 ( -0.608 0.000 -4.747) 4.786 6.026 ( -3.145 0.000 -3.450) 4.668 6.120 ( -1.360 0.000 -7.050) 7.180 6.203 ( 3.079 -0.000 -5.695) 6.474 6.460 ( -6.442 0.000 12.565) 14.120 7.791 ( 3.017 -0.000 -2.126) 3.691 9.195 ( -0.188 0.000 29.081) 29.082 10.720 ( 0.578 -0.000 9.097) 9.115 11.090 ( -2.407 0.000 31.858) 31.948 13.133 ( 0.664 -0.000 -6.482) 6.516 13.346 ( -4.602 0.000 -8.937) 10.053 13.588 ( -0.355 0.000 2.722) 2.745 14.333 ( -1.525 0.000 -2.094) 2.591 14.460 ( 2.677 -0.000 -5.389) 6.017 16.801 ( 0.460 -0.000 1.945) 1.999 17.371 ( 1.613 -0.000 -2.482) 2.960 ======================= Grid point 98 (40/105) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 4.661 -2.141 9.912) 11.160 1.202 ( 4.685 -3.069 5.271) 7.691 1.477 ( -2.682 -5.680 14.842) 16.116 1.580 ( -6.522 6.422 0.713) 9.181 1.657 ( -5.730 1.927 2.463) 6.528 1.991 ( 0.341 7.470 -6.520) 9.921 2.075 ( -0.836 2.281 -0.912) 2.595 2.170 ( -1.768 1.813 -1.749) 3.078 2.324 ( -0.416 -4.252 1.866) 4.662 2.388 ( 0.084 -4.131 -6.811) 7.966 2.471 ( 0.673 -5.023 -2.176) 5.515 2.573 ( 5.744 -9.029 0.213) 10.703 2.876 ( 3.017 0.709 -4.190) 5.211 2.998 ( -2.368 0.197 -0.356) 2.403 3.119 ( 0.812 3.903 6.761) 7.849 3.453 ( -2.628 -1.932 -3.247) 4.603 3.593 ( -0.497 1.042 11.591) 11.648 3.722 ( -0.242 1.942 -0.161) 1.964 4.116 ( -0.057 -0.287 12.100) 12.104 4.476 ( 1.510 4.529 0.692) 4.824 4.724 ( -0.300 1.016 -4.128) 4.261 5.823 ( -0.624 13.017 -3.501) 13.494 6.060 ( -0.432 4.970 -6.306) 8.040 6.375 ( 3.048 -7.055 5.981) 9.738 6.484 ( -6.071 -11.209 -0.133) 12.748 7.854 ( 1.617 -4.122 -2.267) 4.975 9.191 ( -0.116 0.299 28.876) 28.878 10.723 ( 0.279 0.240 9.360) 9.368 11.071 ( -1.030 -0.097 30.649) 30.666 13.118 ( 0.065 2.812 -6.627) 7.200 13.262 ( -0.940 4.675 -8.602) 9.835 13.588 ( -0.354 -0.385 2.623) 2.675 14.289 ( -0.391 2.798 -2.351) 3.675 14.521 ( 0.604 -3.666 -5.091) 6.302 16.853 ( -0.375 -5.353 1.507) 5.574 17.402 ( 1.052 -1.917 -2.717) 3.488 ======================= Grid point 99 (41/105) ======================= q-point: (-0.38 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( -0.000 -2.661 6.156) 6.707 1.293 ( -0.000 -5.190 2.090) 5.595 1.385 ( 0.000 9.390 3.533) 10.032 1.575 ( -0.000 -4.713 15.810) 16.498 1.608 ( -0.000 -0.212 2.452) 2.461 1.857 ( 0.000 6.362 -5.793) 8.605 2.015 ( 0.000 3.215 -0.782) 3.308 2.130 ( 0.000 0.257 -1.184) 1.211 2.438 ( -0.000 -6.910 -0.658) 6.941 2.473 ( -0.000 -5.759 -5.410) 7.901 2.575 ( -0.000 -5.727 -5.153) 7.704 2.758 ( -0.000 -8.126 -1.502) 8.264 2.901 ( -0.000 -0.824 -0.951) 1.258 2.918 ( 0.000 7.466 3.113) 8.089 3.065 ( 0.000 2.214 3.103) 3.812 3.474 ( -0.000 -1.978 -3.546) 4.060 3.570 ( 0.000 0.921 11.780) 11.816 3.673 ( 0.000 3.650 -1.550) 3.966 4.150 ( -0.000 -4.135 11.318) 12.050 4.373 ( 0.000 7.910 0.191) 7.913 4.692 ( 0.000 2.899 -1.608) 3.315 5.637 ( 0.000 8.353 -1.905) 8.568 5.960 ( 0.000 6.101 -6.552) 8.953 6.468 ( -0.000 -3.677 12.674) 13.197 6.666 ( -0.000 -11.826 -8.982) 14.851 7.958 ( -0.000 -6.695 -2.612) 7.186 9.183 ( 0.000 0.526 28.466) 28.471 10.718 ( 0.000 0.505 8.971) 8.985 11.071 ( -0.000 -0.688 30.668) 30.676 13.022 ( 0.000 8.625 -7.186) 11.226 13.190 ( 0.000 3.265 -7.304) 8.001 13.594 ( -0.000 -0.592 2.726) 2.790 14.242 ( 0.000 2.250 -2.239) 3.174 14.590 ( -0.000 -4.042 -5.093) 6.502 16.958 ( -0.000 -7.079 0.690) 7.113 17.457 ( -0.000 -3.622 -3.268) 4.878 ======================= Grid point 108 (42/105) ======================= q-point: (-0.50 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( 0.000 -0.000 9.487) 9.487 1.223 ( 0.000 -0.000 4.518) 4.518 1.398 ( 0.000 -0.000 17.199) 17.199 1.610 ( 0.000 -0.000 1.252) 1.252 1.633 ( 0.000 -0.000 1.363) 1.363 2.072 ( 0.000 -0.000 -5.898) 5.898 2.101 ( -0.000 0.000 1.468) 1.468 2.152 ( 0.000 -0.000 -1.833) 1.833 2.309 ( 0.000 -0.000 0.539) 0.539 2.350 ( 0.000 -0.000 -11.720) 11.720 2.419 ( 0.000 -0.000 1.368) 1.368 2.517 ( 0.000 -0.000 1.215) 1.215 2.899 ( 0.000 -0.000 -4.638) 4.638 2.985 ( 0.000 -0.000 -0.904) 0.904 3.160 ( 0.000 -0.000 7.192) 7.192 3.418 ( 0.000 -0.000 -3.002) 3.002 3.601 ( 0.000 -0.000 12.503) 12.503 3.733 ( 0.000 -0.000 0.701) 0.701 4.117 ( 0.000 -0.000 11.073) 11.073 4.526 ( 0.000 -0.000 0.680) 0.680 4.730 ( 0.000 -0.000 -4.883) 4.883 5.989 ( 0.000 -0.000 -2.965) 2.965 6.104 ( 0.000 -0.000 -7.390) 7.390 6.247 ( 0.000 -0.000 -10.245) 10.245 6.377 ( -0.000 0.000 17.111) 17.111 7.827 ( 0.000 -0.000 -2.281) 2.281 9.192 ( 0.000 -0.000 28.986) 28.986 10.727 ( -0.000 0.000 9.719) 9.719 11.065 ( 0.000 -0.000 30.270) 30.270 13.141 ( 0.000 -0.000 -6.507) 6.507 13.293 ( 0.000 -0.000 -9.211) 9.211 13.584 ( 0.000 -0.000 2.606) 2.606 14.315 ( 0.000 -0.000 -2.298) 2.298 14.491 ( 0.000 -0.000 -5.208) 5.208 16.806 ( 0.000 -0.000 1.958) 1.958 17.390 ( 0.000 -0.000 -2.615) 2.615 ======================= Grid point 138 (43/105) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( 0.000 0.000 14.454) 14.454 0.807 ( 0.000 0.000 18.681) 18.681 1.399 ( 0.000 0.000 16.675) 16.675 1.691 ( 0.000 0.000 -11.256) 11.256 1.757 ( 0.000 0.000 -5.028) 5.028 1.960 ( 0.000 0.000 -6.656) 6.656 2.117 ( 0.000 0.000 -2.075) 2.075 2.251 ( 0.000 0.000 9.740) 9.740 2.337 ( 0.000 0.000 -9.851) 9.851 2.738 ( 0.000 0.000 7.844) 7.844 2.780 ( 0.000 0.000 3.272) 3.272 2.843 ( 0.000 0.000 1.695) 1.695 2.901 ( 0.000 0.000 2.701) 2.701 3.063 ( 0.000 0.000 -1.392) 1.392 3.269 ( 0.000 0.000 -0.367) 0.367 3.269 ( 0.000 0.000 0.849) 0.849 3.539 ( 0.000 0.000 2.776) 2.776 4.078 ( 0.000 0.000 15.544) 15.544 4.271 ( 0.000 0.000 5.653) 5.653 4.474 ( 0.000 0.000 20.977) 20.977 4.620 ( 0.000 0.000 -9.691) 9.691 5.775 ( 0.000 0.000 -6.473) 6.473 6.013 ( 0.000 0.000 -11.517) 11.517 6.146 ( 0.000 0.000 -9.765) 9.765 7.271 ( 0.000 0.000 3.987) 3.987 7.539 ( 0.000 0.000 -1.327) 1.327 9.872 ( 0.000 0.000 41.130) 41.130 10.838 ( 0.000 0.000 9.767) 9.767 11.972 ( 0.000 0.000 -6.716) 6.716 12.869 ( 0.000 0.000 -14.168) 14.168 13.694 ( 0.000 0.000 4.934) 4.934 13.946 ( 0.000 0.000 5.662) 5.662 14.171 ( 0.000 0.000 -2.358) 2.358 14.425 ( 0.000 0.000 -1.718) 1.718 16.830 ( 0.000 0.000 3.579) 3.579 17.224 ( 0.000 0.000 -3.851) 3.851 ======================= Grid point 139 (44/105) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 15.679 -3.353 10.975) 19.430 0.798 ( 4.077 0.389 14.498) 15.065 1.515 ( -0.553 -11.036 13.642) 17.556 1.620 ( 2.664 5.488 -4.836) 7.785 1.822 ( 0.973 -3.868 -8.148) 9.072 1.989 ( 0.166 -2.251 -6.962) 7.319 2.095 ( -0.033 2.428 -1.679) 2.952 2.261 ( -0.664 -2.624 5.100) 5.774 2.361 ( -1.930 -3.470 -4.115) 5.718 2.598 ( -1.398 9.327 6.231) 11.304 2.742 ( -6.677 2.819 0.027) 7.247 2.839 ( -1.425 0.385 2.726) 3.100 2.901 ( -1.076 2.362 2.766) 3.793 3.025 ( -4.726 -0.940 0.947) 4.911 3.194 ( 2.440 4.620 -0.972) 5.315 3.354 ( 3.704 -2.419 1.501) 4.672 3.563 ( -0.302 -1.674 1.443) 2.231 4.028 ( -0.434 4.319 13.549) 14.227 4.287 ( 1.767 0.542 6.254) 6.522 4.480 ( 0.528 -0.122 18.468) 18.476 4.625 ( -0.100 -0.751 -7.634) 7.672 5.675 ( 1.535 9.141 -4.315) 10.224 5.956 ( -0.786 5.931 -11.554) 13.011 6.278 ( -0.806 -12.417 -10.445) 16.246 7.111 ( -1.528 9.732 9.687) 13.816 7.705 ( -1.769 -12.877 -6.228) 14.413 9.880 ( 1.150 -0.082 40.896) 40.912 10.847 ( 0.965 -0.419 10.143) 10.197 11.998 ( -1.635 -3.872 -3.551) 5.503 12.874 ( 0.486 -0.228 -14.008) 14.018 13.417 ( -2.284 35.567 22.500) 42.148 13.752 ( -1.359 2.456 6.916) 7.464 14.144 ( 0.564 0.344 -3.609) 3.669 14.551 ( -3.355 -7.050 -7.949) 11.142 16.977 ( -1.245 -13.684 -2.308) 13.933 17.234 ( 0.096 -1.140 -3.859) 4.025 ======================= Grid point 140 (45/105) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 5.379 -1.990 9.577) 11.163 1.025 ( 17.970 -7.474 5.015) 20.099 1.511 ( 2.025 5.743 -1.811) 6.353 1.763 ( 0.147 -10.811 7.969) 13.431 1.901 ( 1.526 -3.822 -5.593) 6.943 1.973 ( -2.064 2.365 -2.975) 4.325 2.082 ( 0.880 -0.483 -4.826) 4.930 2.301 ( -1.524 -1.253 -1.524) 2.493 2.379 ( -6.366 -1.172 1.624) 6.674 2.449 ( 0.927 3.474 6.904) 7.784 2.649 ( -2.565 0.931 -1.528) 3.127 2.734 ( -3.703 5.554 -1.207) 6.783 2.799 ( -8.538 1.925 2.761) 9.177 3.019 ( 0.528 0.161 3.420) 3.464 3.167 ( 2.064 2.408 0.385) 3.195 3.425 ( 4.367 -0.377 1.067) 4.511 3.562 ( -2.074 0.150 0.273) 2.098 3.950 ( -0.432 3.995 11.711) 12.381 4.271 ( 2.115 3.963 4.387) 6.279 4.471 ( -0.649 1.464 10.000) 10.127 4.650 ( 0.008 -2.426 0.028) 2.426 5.570 ( 1.399 4.715 0.102) 4.919 5.815 ( -0.894 8.720 -11.693) 14.614 6.469 ( -0.948 -10.127 -9.360) 13.822 6.995 ( 0.995 3.435 10.497) 11.090 7.853 ( -4.250 -8.457 -7.901) 12.329 9.896 ( 1.275 0.042 40.596) 40.616 10.870 ( 1.339 -0.617 10.995) 11.093 12.047 ( -4.417 -5.215 9.329) 11.564 12.829 ( 1.827 22.903 17.863) 29.103 12.903 ( 2.060 4.813 -6.813) 8.592 13.726 ( -0.846 0.419 5.293) 5.376 14.156 ( 1.343 -0.134 -3.685) 3.924 14.565 ( -4.427 -1.187 -10.011) 11.010 17.149 ( -1.939 -7.839 -4.416) 9.204 17.266 ( -1.295 -3.329 -4.480) 5.730 ======================= Grid point 141 (46/105) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 4.021 -5.310 2.693) 7.185 1.334 ( 14.118 -4.352 2.265) 14.946 1.464 ( 3.636 1.195 2.702) 4.685 1.809 ( -1.854 2.562 -1.331) 3.431 1.882 ( -4.735 3.567 1.860) 6.213 1.964 ( -2.495 0.408 -2.806) 3.777 2.139 ( 1.391 -5.532 -3.077) 6.481 2.269 ( -1.401 -2.083 2.354) 3.441 2.326 ( -1.815 -0.388 -6.489) 6.750 2.485 ( 0.776 -0.600 4.841) 4.939 2.547 ( -2.923 5.077 -1.976) 6.182 2.659 ( -5.609 1.899 -1.645) 6.146 2.752 ( 0.295 -5.885 3.446) 6.826 2.997 ( -0.467 2.809 4.530) 5.351 3.146 ( 0.982 2.225 2.390) 3.410 3.462 ( 2.938 1.080 2.198) 3.825 3.530 ( -2.151 0.049 -1.552) 2.653 3.888 ( -0.707 2.452 11.315) 11.599 4.215 ( 1.535 4.314 0.736) 4.637 4.428 ( -1.067 1.734 2.830) 3.487 4.702 ( 0.052 -3.116 7.018) 7.679 5.541 ( 0.950 0.909 3.593) 3.826 5.670 ( -0.537 6.649 -12.552) 14.214 6.583 ( -0.840 -4.672 -5.053) 6.933 6.993 ( 1.811 -0.226 5.548) 5.841 7.907 ( -3.449 -3.729 -6.916) 8.581 9.906 ( 0.698 0.128 40.561) 40.567 10.893 ( 0.921 -0.445 11.788) 11.833 12.056 ( -4.967 -2.235 34.167) 34.599 12.558 ( 5.375 11.764 1.370) 13.006 12.909 ( 0.799 -0.205 -13.231) 13.257 13.711 ( -0.538 0.298 4.757) 4.797 14.174 ( 1.266 -0.178 -3.375) 3.609 14.524 ( -3.108 0.301 -11.064) 11.496 17.214 ( 0.053 -1.957 -3.056) 3.629 17.302 ( -2.546 -3.123 -4.739) 6.220 ======================= Grid point 142 (47/105) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 0.000 -0.000 -1.854) 1.854 1.390 ( 0.000 -0.000 5.066) 5.066 1.636 ( 0.000 -0.000 -0.492) 0.492 1.671 ( -0.000 0.000 5.767) 5.767 1.795 ( 0.000 -0.000 -1.553) 1.553 1.937 ( 0.000 -0.000 -1.539) 1.539 2.210 ( 0.000 -0.000 -2.086) 2.086 2.302 ( 0.000 -0.000 -8.059) 8.059 2.354 ( 0.000 0.000 3.410) 3.410 2.407 ( -0.000 -0.000 -4.279) 4.279 2.540 ( 0.000 -0.000 0.793) 0.793 2.594 ( -0.000 -0.000 -1.586) 1.586 2.852 ( 0.000 -0.000 2.596) 2.596 2.936 ( 0.000 -0.000 8.000) 8.000 3.127 ( 0.000 -0.000 2.890) 2.890 3.465 ( 0.000 -0.000 3.499) 3.499 3.520 ( 0.000 0.000 -2.832) 2.832 3.861 ( 0.000 -0.000 11.295) 11.295 4.184 ( 0.000 -0.000 -0.914) 0.914 4.405 ( 0.000 0.000 0.522) 0.522 4.733 ( 0.000 -0.000 9.409) 9.409 5.541 ( 0.000 -0.000 4.430) 4.430 5.606 ( 0.000 -0.000 -13.027) 13.027 6.616 ( 0.000 -0.000 -2.653) 2.653 7.011 ( 0.000 -0.000 2.691) 2.691 7.917 ( 0.000 -0.000 -6.222) 6.222 9.908 ( 0.000 -0.000 40.596) 40.596 10.903 ( 0.000 -0.000 12.105) 12.105 12.039 ( 0.000 -0.000 45.935) 45.935 12.500 ( 0.000 -0.000 -10.804) 10.804 12.916 ( 0.000 -0.000 -13.218) 13.218 13.705 ( 0.000 -0.000 4.529) 4.529 14.184 ( 0.000 0.000 -3.144) 3.144 14.501 ( 0.000 -0.000 -11.508) 11.508 17.230 ( 0.000 -0.000 -2.707) 2.707 17.313 ( 0.000 -0.000 -4.400) 4.400 ======================= Grid point 148 (48/105) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 4.336 -0.000 16.781) 17.332 0.857 ( 24.649 -0.000 7.172) 25.672 1.408 ( 1.175 -0.000 14.176) 14.225 1.736 ( 3.288 -0.000 -8.559) 9.168 1.766 ( 0.333 -0.000 -4.447) 4.460 1.987 ( 2.229 -0.000 -7.360) 7.690 2.104 ( -0.978 0.000 -0.685) 1.194 2.230 ( -1.383 0.000 9.346) 9.448 2.303 ( -3.073 0.000 -8.452) 8.993 2.666 ( -7.750 0.000 -1.548) 7.903 2.676 ( -5.732 0.000 5.982) 8.285 2.760 ( -3.294 0.000 1.937) 3.821 2.861 ( -13.002 0.000 1.808) 13.127 3.032 ( 5.719 -0.000 4.092) 7.032 3.235 ( -2.462 0.000 0.152) 2.467 3.379 ( 5.312 -0.000 -2.464) 5.856 3.564 ( 2.429 -0.000 4.251) 4.896 4.054 ( -1.900 0.000 15.788) 15.902 4.326 ( 4.312 -0.000 5.128) 6.700 4.488 ( 0.710 -0.000 20.082) 20.095 4.617 ( -0.221 0.000 -9.591) 9.593 5.833 ( 4.483 -0.000 -7.679) 8.892 5.990 ( -1.881 0.000 -11.748) 11.898 6.110 ( -2.974 0.000 -8.946) 9.428 7.157 ( -8.630 0.000 7.926) 11.717 7.571 ( 2.641 -0.000 -2.131) 3.394 9.898 ( 1.723 -0.000 40.392) 40.428 10.861 ( 1.930 -0.000 10.537) 10.713 11.946 ( -1.966 0.000 4.412) 4.830 12.881 ( 0.981 -0.000 -13.951) 13.986 13.691 ( -0.259 0.000 5.020) 5.027 13.755 ( -15.754 0.000 7.239) 17.337 14.169 ( 1.977 -0.000 -4.192) 4.635 14.393 ( -2.623 0.000 -2.573) 3.675 16.835 ( 0.385 -0.000 3.611) 3.631 17.232 ( 0.800 -0.000 -3.753) 3.837 ======================= Grid point 149 (49/105) ======================= q-point: ( 0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 7.158 4.305 12.395) 14.947 1.156 ( 20.093 -3.387 6.553) 21.404 1.532 ( 2.985 -8.556 8.968) 12.750 1.683 ( 1.992 3.864 -2.567) 5.049 1.843 ( 0.189 -3.768 -5.050) 6.304 2.001 ( 0.652 1.737 -5.625) 5.923 2.094 ( -0.182 0.330 -1.816) 1.854 2.238 ( -1.809 -3.483 1.313) 4.139 2.274 ( -5.420 -1.142 -1.071) 5.642 2.507 ( -6.611 4.713 2.538) 8.506 2.614 ( -6.099 -0.369 -2.084) 6.456 2.679 ( -7.916 1.915 0.433) 8.156 2.761 ( -5.892 -0.835 3.958) 7.147 3.067 ( 3.645 1.900 4.708) 6.250 3.198 ( -1.232 1.094 0.873) 1.865 3.450 ( 2.670 -2.189 -3.179) 4.694 3.581 ( 2.627 2.069 4.084) 5.279 4.002 ( -1.850 3.019 14.498) 14.924 4.355 ( 3.696 2.522 5.711) 7.255 4.489 ( -0.140 0.817 15.829) 15.851 4.621 ( -0.241 -0.944 -7.062) 7.128 5.721 ( 1.811 10.891 -5.003) 12.122 5.926 ( -1.703 5.443 -11.714) 13.029 6.253 ( -1.116 -13.741 -9.375) 16.672 7.024 ( -5.990 2.461 10.821) 12.611 7.679 ( 0.535 -7.380 -4.219) 8.517 9.914 ( 1.319 0.214 40.099) 40.121 10.887 ( 2.320 -0.030 11.432) 11.665 11.943 ( -2.702 -2.313 15.969) 16.360 12.893 ( 1.043 0.145 -13.477) 13.518 13.303 ( -7.403 24.259 9.952) 27.246 13.710 ( -1.731 -0.731 4.855) 5.206 14.180 ( 2.398 1.021 -4.064) 4.828 14.443 ( -4.895 -6.028 -7.370) 10.706 16.937 ( -1.711 -10.013 0.672) 10.180 17.250 ( 1.372 -0.646 -3.705) 4.003 ======================= Grid point 150 (50/105) ======================= q-point: ( 0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( 7.993 0.345 5.874) 9.925 1.409 ( 11.582 -4.528 7.463) 14.503 1.570 ( 3.412 5.561 -0.196) 6.527 1.755 ( -1.517 -5.407 1.492) 5.811 1.871 ( -3.106 0.446 -1.154) 3.343 1.961 ( -0.081 1.253 -2.115) 2.460 2.038 ( -7.468 0.243 -0.800) 7.515 2.229 ( -1.443 -1.520 -0.467) 2.147 2.268 ( -3.129 -2.428 -7.764) 8.716 2.465 ( -1.160 -3.457 2.944) 4.687 2.532 ( -4.272 0.785 1.213) 4.509 2.638 ( -0.463 -1.362 -2.784) 3.134 2.712 ( -1.592 0.077 3.233) 3.605 3.058 ( 2.153 3.341 4.893) 6.304 3.167 ( -1.541 0.688 2.918) 3.371 3.499 ( 0.079 -1.125 -2.320) 2.579 3.554 ( 2.783 4.020 2.420) 5.456 3.925 ( -1.718 3.341 12.868) 13.405 4.322 ( 2.113 5.227 3.348) 6.557 4.447 ( -1.378 2.499 8.568) 9.030 4.651 ( 0.021 -2.711 -0.287) 2.726 5.599 ( 1.015 5.082 0.082) 5.183 5.789 ( -1.323 7.887 -12.009) 14.428 6.453 ( -0.409 -10.101 -7.727) 12.724 6.963 ( -4.090 -1.446 9.134) 10.112 7.798 ( 0.204 -6.129 -5.263) 8.081 9.919 ( 0.550 0.470 40.195) 40.201 10.910 ( 1.950 0.316 12.263) 12.421 11.952 ( -3.490 -2.887 30.196) 30.534 12.846 ( -0.236 11.995 -3.190) 12.415 12.949 ( 1.507 6.866 -7.788) 10.491 13.702 ( -1.123 -0.301 4.623) 4.766 14.188 ( 0.923 0.486 -3.655) 3.801 14.464 ( -3.389 -2.770 -10.036) 10.949 17.071 ( -3.781 -8.714 -1.214) 9.576 17.286 ( 2.273 -1.156 -3.843) 4.612 ======================= Grid point 151 (51/105) ======================= q-point: ( 0.50 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 6.335 0.027 -0.624) 6.365 1.429 ( -3.772 6.274 4.631) 8.662 1.622 ( 1.595 -2.510 3.487) 4.582 1.695 ( -4.034 4.464 1.943) 6.323 1.759 ( -3.631 -0.093 -0.359) 3.650 1.935 ( 0.195 -0.643 -0.256) 0.719 2.102 ( -3.702 -8.489 0.845) 9.300 2.227 ( -4.989 -1.532 -3.692) 6.393 2.312 ( 3.102 -2.774 -6.827) 7.996 2.449 ( -3.025 -0.135 -6.582) 7.245 2.566 ( 3.957 -1.553 2.250) 4.810 2.646 ( 4.066 2.899 1.107) 5.115 2.782 ( 2.205 -6.546 2.863) 7.478 3.002 ( 0.670 4.794 6.236) 7.894 3.134 ( -1.918 1.082 3.669) 4.279 3.470 ( -1.092 2.266 0.852) 2.656 3.549 ( 2.528 0.868 -0.681) 2.758 3.864 ( -1.219 1.377 11.918) 12.059 4.237 ( 0.320 5.682 -0.163) 5.693 4.402 ( -1.147 0.668 3.178) 3.445 4.706 ( 0.257 -3.067 6.059) 6.796 5.556 ( 0.355 1.654 3.576) 3.956 5.655 ( -0.685 5.780 -12.881) 14.135 6.579 ( 0.355 -4.952 -5.175) 7.172 6.954 ( -4.706 -2.709 6.331) 8.340 7.895 ( 2.159 -3.911 -6.014) 7.491 9.913 ( -0.080 0.513 40.410) 40.413 10.917 ( 1.060 0.868 12.582) 12.656 11.970 ( -2.654 -3.950 41.520) 41.792 12.633 ( 1.487 11.478 -7.765) 13.937 12.928 ( 0.774 0.955 -13.066) 13.124 13.698 ( -0.595 -0.458 4.496) 4.558 14.181 ( -0.844 0.317 -3.482) 3.597 14.481 ( -0.310 -2.025 -10.984) 11.174 17.144 ( -3.779 -5.306 -1.277) 6.638 17.339 ( 3.337 -1.110 -4.728) 5.893 ======================= Grid point 152 (52/105) ======================= q-point: (-0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 1.358 7.866 -0.346) 7.990 1.261 ( -10.130 4.316 1.847) 11.165 1.449 ( -6.082 5.104 2.103) 8.214 1.759 ( 0.262 -3.619 1.857) 4.076 1.835 ( 2.992 -6.540 1.978) 7.459 1.982 ( 3.155 -2.236 -1.762) 4.249 2.135 ( -3.248 -1.591 -0.801) 3.705 2.232 ( -5.526 -4.723 0.387) 7.280 2.360 ( 1.384 1.062 -7.445) 7.647 2.441 ( -0.900 -2.290 -5.432) 5.963 2.611 ( 7.218 5.666 5.422) 10.658 2.679 ( 3.908 -3.344 -0.054) 5.144 2.866 ( 1.999 3.615 2.905) 5.050 2.957 ( 1.316 -1.624 4.662) 5.109 3.099 ( -2.872 -0.615 1.720) 3.404 3.430 ( -1.512 0.758 0.998) 1.964 3.565 ( 2.420 0.511 -0.293) 2.490 3.858 ( -0.182 -1.434 11.446) 11.537 4.168 ( -1.083 1.206 -0.626) 1.738 4.404 ( -0.097 -1.692 0.443) 1.752 4.737 ( 0.259 0.284 9.542) 9.550 5.535 ( -0.415 0.930 4.831) 4.937 5.604 ( -0.107 -0.798 -13.503) 13.527 6.633 ( 1.387 -0.342 -5.888) 6.059 6.935 ( -5.220 -1.771 7.427) 9.249 7.975 ( 3.804 -1.104 -7.689) 8.649 9.901 ( -0.505 0.421 40.593) 40.599 10.905 ( 0.116 1.339 12.238) 12.311 12.048 ( 0.652 -7.191 45.873) 46.438 12.476 ( -1.692 7.348 -10.440) 12.878 12.915 ( -0.052 1.029 -13.293) 13.333 13.705 ( -0.048 -0.765 4.747) 4.808 14.162 ( -1.399 0.226 -3.573) 3.844 14.527 ( 1.677 -2.307 -11.089) 11.450 17.175 ( -2.509 -2.782 -1.289) 3.962 17.388 ( 3.801 0.544 -6.397) 7.461 ======================= Grid point 153 (53/105) ======================= q-point: (-0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( -0.392 9.382 6.188) 11.246 1.007 ( -10.687 9.629 1.492) 14.462 1.406 ( -1.615 -3.344 -0.096) 3.714 1.839 ( 1.328 -3.103 1.887) 3.867 1.900 ( -1.813 -1.003 -3.456) 4.030 2.038 ( 3.468 3.972 -0.393) 5.287 2.103 ( -1.668 3.016 -3.294) 4.767 2.268 ( -0.604 -7.414 2.650) 7.896 2.355 ( 0.169 0.008 -4.080) 4.083 2.498 ( 1.968 -3.004 2.479) 4.364 2.585 ( -0.643 1.399 5.762) 5.964 2.736 ( 1.336 1.374 -0.846) 2.095 2.876 ( 8.933 -1.485 0.702) 9.083 3.002 ( -0.864 -1.665 1.911) 2.678 3.086 ( -4.077 -2.172 0.218) 4.625 3.401 ( -1.492 0.860 1.549) 2.316 3.588 ( 1.894 -0.063 -0.519) 1.965 3.894 ( -0.008 -2.695 10.789) 11.120 4.180 ( -1.110 -3.717 1.689) 4.231 4.446 ( 0.433 -2.497 2.364) 3.466 4.703 ( 0.093 3.360 8.096) 8.766 5.520 ( -0.625 -0.278 3.939) 3.998 5.678 ( 0.191 -7.292 -12.708) 14.653 6.612 ( 1.229 5.139 -10.604) 11.847 6.916 ( -3.168 -2.536 12.796) 13.424 8.002 ( 3.130 3.247 -9.896) 10.876 9.888 ( -0.613 0.379 40.807) 40.813 10.879 ( -0.349 1.426 11.408) 11.502 12.198 ( 7.299 1.543 17.089) 18.647 12.398 ( -7.981 -12.294 20.415) 25.131 12.895 ( -0.347 0.949 -13.549) 13.586 13.720 ( 0.204 -0.856 5.289) 5.362 14.146 ( -0.817 0.142 -3.711) 3.803 14.588 ( 1.800 -2.145 -10.817) 11.174 17.184 ( -1.013 -0.688 -1.912) 2.271 17.390 ( 2.823 4.198 -8.488) 9.881 ======================= Grid point 154 (54/105) ======================= q-point: (-0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 0.000 9.486 9.821) 13.654 0.802 ( 0.000 5.127 8.417) 9.855 1.485 ( -0.000 -6.516 -3.166) 7.244 1.763 ( 0.000 13.799 11.427) 17.916 1.864 ( 0.000 2.057 -8.022) 8.282 2.028 ( -0.000 -3.858 -1.265) 4.060 2.049 ( 0.000 3.480 -7.974) 8.700 2.322 ( 0.000 3.203 0.334) 3.220 2.432 ( -0.000 -10.253 5.719) 11.740 2.461 ( 0.000 6.550 2.456) 6.995 2.676 ( -0.000 -9.954 1.108) 10.015 2.759 ( -0.000 -2.716 0.514) 2.764 2.957 ( 0.000 2.385 3.158) 3.957 3.054 ( -0.000 -6.553 -1.450) 6.711 3.075 ( -0.000 -0.603 0.210) 0.639 3.368 ( 0.000 1.695 2.668) 3.161 3.595 ( 0.000 0.893 -0.622) 1.088 3.951 ( -0.000 -4.199 11.111) 11.878 4.243 ( -0.000 -3.655 4.872) 6.090 4.478 ( -0.000 -0.646 10.722) 10.741 4.650 ( 0.000 2.372 0.137) 2.376 5.550 ( -0.000 -4.306 0.389) 4.323 5.826 ( -0.000 -9.127 -11.723) 14.857 6.483 ( 0.000 10.470 -11.822) 15.791 6.971 ( -0.000 -6.262 13.805) 15.159 7.917 ( 0.000 9.197 -10.439) 13.913 9.877 ( 0.000 0.301 41.030) 41.031 10.854 ( 0.000 1.029 10.527) 10.577 12.110 ( 0.000 7.743 -7.811) 10.998 12.793 ( -0.000 -33.862 42.503) 54.342 12.879 ( 0.000 0.626 -13.871) 13.885 13.736 ( -0.000 -0.822 5.847) 5.905 14.140 ( 0.000 0.058 -3.766) 3.766 14.622 ( 0.000 0.061 -10.183) 10.183 17.161 ( 0.000 4.280 -3.983) 5.846 17.301 ( 0.000 7.128 -7.887) 10.630 ======================= Grid point 157 (55/105) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 8.573 -0.000 12.559) 15.206 1.302 ( 8.924 -0.000 10.599) 13.856 1.521 ( 10.773 -0.000 5.340) 12.024 1.766 ( 0.987 -0.000 -4.313) 4.425 1.794 ( 0.646 -0.000 -2.094) 2.191 2.039 ( 1.408 -0.000 -8.386) 8.504 2.074 ( -2.430 0.000 -1.255) 2.734 2.174 ( -5.141 0.000 6.577) 8.348 2.209 ( -3.970 0.000 -6.940) 7.995 2.458 ( -8.971 0.000 2.659) 9.357 2.498 ( -7.043 0.000 -4.710) 8.473 2.639 ( -6.046 0.000 9.683) 11.415 2.698 ( -1.081 0.000 -2.279) 2.523 3.098 ( -1.183 0.000 3.176) 3.389 3.210 ( 1.744 -0.000 2.664) 3.185 3.443 ( 0.315 -0.000 -3.811) 3.824 3.647 ( 4.227 -0.000 4.607) 6.252 4.002 ( -2.508 0.000 15.962) 16.158 4.434 ( 4.511 -0.000 3.560) 5.747 4.485 ( -1.091 0.000 18.831) 18.863 4.609 ( -0.491 0.000 -9.258) 9.271 5.939 ( -0.730 0.000 -11.234) 11.258 5.939 ( 2.531 0.000 -10.008) 10.323 6.025 ( -4.036 0.000 -7.695) 8.689 6.952 ( -8.218 0.000 13.864) 16.117 7.647 ( 3.660 -0.000 -3.647) 5.166 9.929 ( 0.781 -0.000 39.814) 39.822 10.917 ( 2.695 -0.000 12.414) 12.703 11.901 ( -1.748 0.000 24.732) 24.794 12.908 ( 1.254 -0.000 -13.401) 13.460 13.380 ( -14.852 0.000 -0.348) 14.856 13.681 ( -0.616 0.000 4.995) 5.033 14.245 ( 3.861 -0.000 -6.405) 7.479 14.320 ( -3.430 0.000 -4.466) 5.631 16.847 ( 0.628 -0.000 3.695) 3.748 17.261 ( 1.645 -0.000 -4.055) 4.376 ======================= Grid point 158 (56/105) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 9.411 4.271 8.086) 13.122 1.414 ( 2.955 -4.859 12.200) 13.460 1.651 ( 1.655 -3.404 2.070) 4.314 1.718 ( 0.969 4.638 -0.783) 4.802 1.840 ( 1.203 -1.456 -0.143) 1.894 1.974 ( -10.835 4.385 -0.501) 11.699 2.005 ( 0.168 2.912 -6.247) 6.895 2.165 ( -1.136 -3.684 -1.719) 4.221 2.200 ( -1.464 -2.480 -6.202) 6.838 2.387 ( -3.626 -0.794 0.110) 3.714 2.479 ( -1.548 -3.529 -0.254) 3.862 2.592 ( -2.814 -1.812 7.857) 8.540 2.704 ( 1.582 -0.314 -2.980) 3.389 3.077 ( -2.898 -0.701 2.040) 3.613 3.208 ( 2.349 3.333 4.563) 6.120 3.456 ( -1.559 -2.111 -3.301) 4.217 3.664 ( 3.676 3.340 3.898) 6.314 3.952 ( -2.308 2.376 15.163) 15.521 4.423 ( 1.439 3.703 9.118) 9.946 4.478 ( -0.125 1.814 8.933) 9.116 4.614 ( -0.452 -1.342 -6.553) 6.704 5.743 ( 0.248 10.945 -4.450) 11.818 5.884 ( -1.787 5.028 -12.306) 13.413 6.234 ( -0.652 -14.567 -9.868) 17.607 6.878 ( -5.782 -1.084 14.873) 15.994 7.725 ( 2.826 -4.196 -4.547) 6.802 9.931 ( 0.185 0.378 39.871) 39.873 10.942 ( 2.315 0.462 13.329) 13.536 11.891 ( -1.690 -0.951 33.897) 33.953 12.914 ( 0.637 1.098 -12.660) 12.724 13.128 ( -6.842 10.752 -5.492) 13.878 13.680 ( -1.021 -0.586 4.617) 4.765 14.221 ( 0.385 2.677 -4.707) 5.429 14.369 ( -0.996 -4.775 -8.354) 9.674 16.910 ( -0.697 -6.085 2.542) 6.631 17.290 ( 1.866 -1.063 -4.282) 4.790 ======================= Grid point 159 (57/105) ======================= q-point: ( 0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( 9.110 1.946 1.795) 9.487 1.463 ( -5.008 1.707 7.541) 9.212 1.599 ( -5.289 3.436 4.811) 7.932 1.683 ( -1.602 -0.256 -0.957) 1.884 1.791 ( -2.414 5.594 0.149) 6.094 1.870 ( -2.060 -5.409 5.180) 7.768 1.994 ( 0.437 0.117 -4.195) 4.219 2.157 ( -4.615 -0.232 -2.938) 5.476 2.282 ( 2.415 -4.779 -6.921) 8.751 2.391 ( -2.028 -2.687 -6.494) 7.315 2.541 ( 0.654 -3.543 3.780) 5.222 2.679 ( 3.908 -6.951 3.347) 8.648 2.750 ( 5.089 -0.521 -1.642) 5.373 3.046 ( -3.816 0.377 1.709) 4.198 3.159 ( 1.264 4.473 6.344) 7.865 3.467 ( -2.049 -1.293 -1.695) 2.957 3.628 ( 2.819 4.577 2.221) 5.816 3.881 ( -1.797 2.644 13.795) 14.160 4.359 ( 1.124 6.590 2.372) 7.093 4.413 ( -1.452 2.825 7.403) 8.056 4.650 ( -0.065 -3.266 -0.505) 3.305 5.614 ( 0.315 5.056 0.561) 5.097 5.761 ( -1.027 7.115 -12.788) 14.670 6.445 ( -0.358 -10.883 -10.155) 14.889 6.852 ( -4.402 -2.276 14.137) 14.980 7.839 ( 2.391 -5.480 -5.557) 8.162 9.922 ( -0.146 0.651 40.070) 40.075 10.950 ( 1.424 1.153 13.678) 13.800 11.894 ( -1.667 -1.839 40.830) 40.905 12.828 ( -1.067 9.357 -10.104) 13.812 12.970 ( 0.430 3.189 -12.507) 12.914 13.679 ( -0.765 -0.667 4.408) 4.523 14.183 ( -0.949 1.385 -4.428) 4.736 14.432 ( 0.112 -3.400 -9.744) 10.321 17.005 ( -1.852 -6.494 1.279) 6.873 17.340 ( 2.069 -2.135 -4.848) 5.687 ======================= Grid point 160 (58/105) ======================= q-point: (-0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 5.737 6.134 -1.898) 8.610 1.267 ( -6.496 7.371 2.475) 10.132 1.464 ( -6.471 4.434 2.211) 8.150 1.726 ( 0.033 0.335 2.926) 2.945 1.748 ( 1.399 -6.035 4.753) 7.808 1.961 ( 2.004 -3.366 1.272) 4.119 2.024 ( -2.854 -6.399 0.718) 7.043 2.115 ( -3.546 -1.086 -2.007) 4.217 2.364 ( 0.963 -2.044 -9.121) 9.397 2.410 ( -0.540 -1.183 -7.401) 7.514 2.624 ( 0.856 -5.176 2.474) 5.800 2.802 ( 7.650 4.415 2.605) 9.209 2.846 ( 2.374 -6.135 0.719) 6.617 2.986 ( -3.029 0.238 3.044) 4.301 3.085 ( -1.310 4.524 4.531) 6.536 3.446 ( -0.784 1.560 0.021) 1.746 3.598 ( 1.424 1.504 0.742) 2.200 3.840 ( -0.680 0.224 12.583) 12.604 4.235 ( -0.244 7.090 -0.570) 7.117 4.382 ( -0.503 -0.131 3.258) 3.299 4.711 ( 0.155 -3.270 5.694) 6.568 5.559 ( -0.008 2.195 3.904) 4.478 5.643 ( -0.320 5.178 -13.562) 14.520 6.592 ( 0.550 -6.260 -11.040) 12.703 6.846 ( -3.316 -2.107 14.341) 14.869 7.954 ( 1.887 -4.830 -7.059) 8.759 9.907 ( -0.212 0.740 40.310) 40.317 10.936 ( 0.476 1.748 13.291) 13.414 11.931 ( -0.854 -4.827 44.294) 44.565 12.645 ( 0.003 11.091 -11.166) 15.738 12.940 ( 0.264 1.667 -13.212) 13.319 13.687 ( -0.267 -0.966 4.554) 4.663 14.155 ( -0.858 0.642 -4.143) 4.279 14.492 ( 0.576 -3.188 -10.384) 10.878 17.084 ( -1.340 -5.003 0.407) 5.195 17.401 ( 1.645 -2.214 -6.058) 6.656 ======================= Grid point 161 (59/105) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( 0.000 10.583 6.788) 12.573 1.111 ( 0.000 9.168 -5.464) 10.673 1.376 ( 0.000 1.181 1.603) 1.991 1.764 ( -0.000 -4.588 3.858) 5.995 1.857 ( -0.000 -4.022 -0.168) 4.026 2.045 ( -0.000 -4.650 -3.092) 5.585 2.110 ( -0.000 -3.314 4.657) 5.716 2.131 ( -0.000 -4.799 -0.243) 4.805 2.373 ( 0.000 1.184 -10.342) 10.410 2.430 ( -0.000 -2.204 -3.940) 4.515 2.699 ( 0.000 3.983 9.777) 10.558 2.731 ( 0.000 0.689 0.781) 1.041 2.940 ( -0.000 -3.426 0.856) 3.531 2.975 ( 0.000 5.128 1.405) 5.317 3.018 ( -0.000 -2.861 0.763) 2.961 3.414 ( 0.000 1.491 0.616) 1.613 3.597 ( 0.000 0.039 0.037) 0.054 3.855 ( -0.000 -1.963 11.624) 11.789 4.152 ( 0.000 1.779 -0.313) 1.806 4.402 ( -0.000 -2.402 0.364) 2.430 4.741 ( 0.000 0.355 9.675) 9.682 5.529 ( 0.000 1.355 5.180) 5.354 5.602 ( -0.000 -1.131 -13.916) 13.962 6.659 ( -0.000 -0.750 -12.952) 12.974 6.856 ( -0.000 -1.923 15.767) 15.883 8.028 ( -0.000 -1.937 -8.944) 9.151 9.894 ( 0.000 0.670 40.606) 40.611 10.906 ( 0.000 1.896 12.372) 12.517 12.058 ( -0.000 -11.245 45.970) 47.325 12.451 ( 0.000 11.523 -10.230) 15.409 12.914 ( 0.000 1.450 -13.362) 13.440 13.704 ( -0.000 -1.085 4.962) 5.079 14.143 ( 0.000 0.197 -3.865) 3.870 14.550 ( -0.000 -3.137 -10.812) 11.257 17.145 ( -0.000 -3.060 -0.584) 3.115 17.436 ( -0.000 -0.237 -7.692) 7.696 ======================= Grid point 166 (60/105) ======================= q-point: ( 0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 9.196 -0.000 8.700) 12.659 1.370 ( -0.008 0.000 12.353) 12.353 1.613 ( -1.494 0.000 0.785) 1.688 1.733 ( -5.219 0.000 2.371) 5.732 1.813 ( -8.398 0.000 1.845) 8.599 1.982 ( 5.401 -0.000 -1.860) 5.712 2.050 ( 0.738 -0.000 -10.245) 10.272 2.107 ( -0.376 0.000 0.573) 0.685 2.157 ( -1.889 0.000 -5.779) 6.080 2.349 ( -5.281 0.000 -4.245) 6.775 2.431 ( 3.297 -0.000 2.592) 4.194 2.543 ( -2.038 0.000 10.537) 10.732 2.728 ( 3.163 -0.000 -5.363) 6.226 3.029 ( -3.688 0.000 0.644) 3.744 3.267 ( 2.154 -0.000 4.756) 5.221 3.412 ( -2.422 0.000 -2.978) 3.838 3.731 ( 2.860 -0.000 4.443) 5.284 3.948 ( -2.015 0.000 16.325) 16.449 4.448 ( -1.771 0.000 17.862) 17.950 4.514 ( 2.477 -0.000 1.501) 2.896 4.596 ( -0.644 0.000 -8.746) 8.770 5.898 ( -1.161 0.000 -11.581) 11.639 5.943 ( -2.908 0.000 -6.954) 7.537 6.003 ( 1.506 -0.000 -10.488) 10.596 6.813 ( -3.841 0.000 17.852) 18.261 7.721 ( 2.556 -0.000 -4.726) 5.373 9.934 ( -0.090 0.000 39.789) 39.789 10.971 ( 1.885 -0.000 14.328) 14.451 11.872 ( -0.793 0.000 38.988) 38.996 12.933 ( 0.791 -0.000 -12.802) 12.826 13.123 ( -7.533 0.000 -10.678) 13.068 13.665 ( -0.678 0.000 4.500) 4.550 14.254 ( -2.163 0.000 -5.992) 6.371 14.321 ( 2.506 -0.000 -7.627) 8.028 16.860 ( 0.503 -0.000 3.789) 3.822 17.298 ( 1.320 -0.000 -4.497) 4.686 ======================= Grid point 167 (61/105) ======================= q-point: ( 0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 7.140 3.728 4.902) 9.429 1.393 ( -3.566 -2.140 11.103) 11.857 1.620 ( -5.180 5.320 2.901) 7.972 1.655 ( 0.961 -4.190 0.491) 4.327 1.724 ( -5.479 -1.281 3.114) 6.431 1.929 ( 0.972 7.374 -1.910) 7.679 2.042 ( 1.295 3.204 -2.472) 4.249 2.125 ( -2.081 0.820 -2.824) 3.602 2.200 ( 0.499 -6.789 -7.089) 9.828 2.324 ( -1.064 -2.793 -3.444) 4.560 2.485 ( -0.361 -2.656 4.849) 5.541 2.598 ( 2.726 -6.092 3.021) 7.326 2.784 ( 3.972 -2.030 -4.091) 6.052 2.993 ( -3.528 -0.249 -0.159) 3.540 3.252 ( 1.045 3.703 5.368) 6.605 3.407 ( -1.821 -2.233 -1.651) 3.321 3.727 ( 1.649 3.374 3.595) 5.199 3.908 ( -1.273 2.293 15.962) 16.176 4.418 ( -0.688 1.392 14.804) 14.885 4.495 ( 0.740 4.930 0.999) 5.085 4.603 ( -0.322 -1.785 -6.375) 6.628 5.743 ( -0.099 10.037 -3.454) 10.615 5.853 ( -0.799 4.585 -13.037) 13.843 6.220 ( -0.443 -14.267 -10.987) 18.012 6.789 ( -1.906 -0.948 18.290) 18.413 7.778 ( 1.375 -3.843 -5.196) 6.608 9.929 ( -0.129 0.414 39.861) 39.863 10.982 ( 0.958 0.766 14.716) 14.767 11.866 ( -0.526 -0.241 42.656) 42.660 12.917 ( -0.272 3.068 -12.455) 12.830 13.025 ( -2.063 3.452 -13.498) 14.085 13.662 ( -0.440 -0.417 4.239) 4.282 14.207 ( -0.700 2.329 -5.722) 6.217 14.378 ( 0.681 -3.257 -8.524) 9.150 16.902 ( -0.123 -4.107 3.206) 5.212 17.323 ( 0.846 -1.556 -4.749) 5.069 ======================= Grid point 168 (62/105) ======================= q-point: (-0.38 -0.62 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( 0.000 1.650 -2.400) 2.912 1.341 ( 0.000 5.248 6.645) 8.467 1.487 ( 0.000 4.777 5.750) 7.476 1.679 ( -0.000 -1.698 4.506) 4.815 1.771 ( 0.000 1.127 -1.780) 2.107 1.864 ( -0.000 -4.361 4.962) 6.606 1.991 ( 0.000 2.529 -1.590) 2.987 2.092 ( 0.000 0.482 -2.270) 2.320 2.310 ( -0.000 -5.067 -8.743) 10.105 2.375 ( -0.000 -2.750 -5.727) 6.353 2.542 ( -0.000 -4.498 4.625) 6.452 2.739 ( -0.000 -7.610 0.077) 7.611 2.879 ( -0.000 -4.629 -1.214) 4.785 2.946 ( 0.000 2.787 0.184) 2.793 3.177 ( 0.000 5.520 6.420) 8.467 3.436 ( -0.000 -1.865 -0.432) 1.914 3.663 ( 0.000 4.660 2.078) 5.103 3.858 ( 0.000 2.278 14.412) 14.591 4.376 ( 0.000 8.664 -0.100) 8.665 4.391 ( 0.000 1.339 9.032) 9.131 4.649 ( -0.000 -3.593 -0.562) 3.637 5.617 ( 0.000 5.030 0.837) 5.099 5.748 ( 0.000 6.795 -13.220) 14.864 6.439 ( -0.000 -11.522 -12.389) 16.918 6.799 ( -0.000 -1.467 17.704) 17.765 7.871 ( -0.000 -5.739 -5.993) 8.298 9.919 ( 0.000 0.699 40.025) 40.031 10.968 ( 0.000 1.475 14.297) 14.373 11.875 ( -0.000 -1.498 43.872) 43.898 12.813 ( 0.000 8.384 -12.530) 15.076 12.974 ( 0.000 2.075 -13.426) 13.585 13.670 ( -0.000 -0.780 4.297) 4.367 14.169 ( 0.000 1.614 -4.953) 5.209 14.438 ( -0.000 -3.404 -9.442) 10.037 16.985 ( -0.000 -5.588 1.990) 5.932 17.366 ( -0.000 -2.657 -5.298) 5.927 ======================= Grid point 177 (63/105) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( 0.000 -0.000 7.334) 7.334 1.350 ( 0.000 -0.000 12.372) 12.372 1.595 ( 0.000 -0.000 -0.595) 0.595 1.647 ( 0.000 -0.000 2.258) 2.258 1.682 ( 0.000 -0.000 3.443) 3.443 2.066 ( 0.000 -0.000 2.791) 2.791 2.076 ( -0.000 0.000 -13.658) 13.658 2.104 ( -0.000 0.000 -1.241) 1.241 2.109 ( 0.000 -0.000 -2.298) 2.298 2.290 ( 0.000 -0.000 -2.996) 2.996 2.460 ( 0.000 -0.000 6.427) 6.427 2.556 ( 0.000 -0.000 2.253) 2.253 2.784 ( 0.000 -0.000 -5.644) 5.644 2.972 ( 0.000 -0.000 -0.588) 0.588 3.293 ( 0.000 -0.000 5.106) 5.106 3.373 ( 0.000 -0.000 -1.845) 1.845 3.766 ( 0.000 -0.000 4.091) 4.091 3.922 ( 0.000 -0.000 17.059) 17.059 4.424 ( 0.000 -0.000 17.412) 17.412 4.544 ( 0.000 -0.000 0.906) 0.906 4.586 ( -0.000 0.000 -8.878) 8.878 5.888 ( 0.000 -0.000 -13.204) 13.204 5.905 ( 0.000 -0.000 -4.949) 4.949 6.018 ( 0.000 -0.000 -10.775) 10.775 6.771 ( -0.000 0.000 19.220) 19.220 7.752 ( 0.000 -0.000 -5.079) 5.079 9.932 ( 0.000 -0.000 39.807) 39.807 10.994 ( -0.000 0.000 15.134) 15.134 11.863 ( 0.000 -0.000 43.717) 43.717 12.942 ( 0.000 -0.000 -12.534) 12.534 13.038 ( 0.000 -0.000 -14.749) 14.749 13.656 ( 0.000 -0.000 4.109) 4.109 14.228 ( 0.000 -0.000 -6.475) 6.475 14.350 ( 0.000 -0.000 -7.943) 7.943 16.866 ( 0.000 -0.000 3.830) 3.830 17.314 ( 0.000 -0.000 -4.680) 4.680 ======================= Grid point 207 (64/105) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 0.000 0.000 16.235) 16.235 1.175 ( 0.000 0.000 16.869) 16.869 1.430 ( 0.000 0.000 -13.932) 13.932 1.583 ( 0.000 0.000 3.020) 3.020 1.689 ( 0.000 0.000 -1.259) 1.259 1.818 ( 0.000 0.000 -6.545) 6.545 1.957 ( 0.000 0.000 -7.784) 7.784 2.120 ( 0.000 0.000 -10.465) 10.465 2.609 ( 0.000 0.000 17.108) 17.108 2.836 ( 0.000 0.000 2.547) 2.547 2.859 ( 0.000 0.000 3.715) 3.715 2.879 ( 0.000 0.000 1.128) 1.128 2.961 ( 0.000 0.000 2.412) 2.412 3.025 ( 0.000 0.000 -2.063) 2.063 3.249 ( 0.000 0.000 -1.404) 1.404 3.251 ( 0.000 0.000 -1.796) 1.796 3.702 ( 0.000 0.000 12.561) 12.561 4.362 ( 0.000 0.000 10.474) 10.474 4.363 ( 0.000 0.000 -15.002) 15.002 4.394 ( 0.000 0.000 5.741) 5.741 4.921 ( 0.000 0.000 21.811) 21.811 5.674 ( 0.000 0.000 -2.113) 2.113 5.727 ( 0.000 0.000 -16.151) 16.151 5.923 ( 0.000 0.000 -11.188) 11.188 7.358 ( 0.000 0.000 4.232) 4.232 7.501 ( 0.000 0.000 -2.426) 2.426 10.720 ( 0.000 0.000 37.301) 37.301 11.052 ( 0.000 0.000 10.093) 10.093 11.842 ( 0.000 0.000 -4.009) 4.009 12.486 ( 0.000 0.000 -22.854) 22.854 13.807 ( 0.000 0.000 5.815) 5.815 14.008 ( 0.000 0.000 -1.496) 1.496 14.170 ( 0.000 0.000 3.827) 3.827 14.372 ( 0.000 0.000 -3.555) 3.555 16.918 ( 0.000 0.000 4.821) 4.821 17.132 ( 0.000 0.000 -4.993) 4.993 ======================= Grid point 208 (65/105) ======================= q-point: ( 0.12 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 11.003 -2.813 13.815) 17.884 1.118 ( 0.990 5.010 15.933) 16.731 1.447 ( 4.066 1.297 -10.424) 11.264 1.650 ( -0.981 -6.488 -2.405) 6.989 1.705 ( 1.625 -0.811 -2.166) 2.827 1.840 ( 0.386 -1.991 -6.624) 6.927 1.952 ( 0.595 -0.282 -5.091) 5.133 2.167 ( -0.939 -4.874 -8.580) 9.912 2.602 ( -4.141 -0.714 12.994) 13.657 2.705 ( -3.498 6.725 4.211) 8.671 2.761 ( -6.232 4.800 1.897) 8.092 2.859 ( -2.971 3.953 -0.479) 4.968 2.969 ( -2.434 0.150 3.681) 4.416 3.053 ( 1.809 -1.718 1.308) 2.817 3.183 ( 2.752 3.559 0.418) 4.518 3.332 ( 1.153 -3.483 -3.524) 5.087 3.710 ( 0.762 0.041 12.577) 12.600 4.270 ( 0.496 7.438 9.391) 11.990 4.369 ( -0.088 -0.442 -13.917) 13.924 4.410 ( 1.231 2.210 3.645) 4.437 4.911 ( -0.452 0.868 20.272) 20.295 5.638 ( 0.041 2.862 -0.362) 2.885 5.677 ( 0.076 4.735 -13.143) 13.970 6.032 ( -0.145 -10.298 -12.852) 16.470 7.292 ( -1.166 3.913 8.152) 9.117 7.584 ( -0.751 -7.093 -6.002) 9.322 10.722 ( 0.354 0.016 37.029) 37.031 11.068 ( 1.467 -0.866 10.340) 10.479 11.892 ( 3.713 -3.238 -3.988) 6.339 12.497 ( 0.995 -0.582 -22.367) 22.397 13.746 ( -1.206 9.724 10.486) 14.352 13.939 ( -3.803 6.923 9.658) 12.477 14.062 ( -0.271 2.450 -3.168) 4.014 14.389 ( -3.262 -1.208 -8.174) 8.883 16.985 ( -0.157 -6.818 2.364) 7.218 17.147 ( 0.273 -1.474 -4.507) 4.749 ======================= Grid point 209 (66/105) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 3.409 1.908 13.362) 13.921 1.170 ( 13.380 -3.767 9.056) 16.590 1.467 ( 4.702 2.242 -3.491) 6.271 1.709 ( -0.281 -0.414 -12.945) 12.955 1.760 ( 3.180 -2.759 -4.301) 6.019 1.886 ( 0.079 -2.536 -4.837) 5.462 2.006 ( 0.207 -4.927 0.889) 5.011 2.213 ( -3.894 -2.423 -5.584) 7.226 2.470 ( -6.754 6.297 4.021) 10.071 2.603 ( -5.777 0.837 -2.244) 6.253 2.649 ( -2.505 2.006 6.347) 7.112 2.713 ( -6.164 5.180 -0.468) 8.065 2.912 ( -3.107 0.972 8.338) 8.951 3.089 ( 2.349 0.856 2.153) 3.299 3.189 ( 3.508 0.654 2.161) 4.172 3.393 ( 1.636 -1.859 -4.302) 4.964 3.705 ( -0.117 0.955 13.778) 13.812 4.154 ( 0.504 6.418 8.020) 10.284 4.327 ( 0.701 6.649 -0.863) 6.741 4.383 ( 0.333 0.814 -10.830) 10.866 4.888 ( -1.306 0.195 16.006) 16.060 5.528 ( -1.534 7.970 -13.755) 15.971 5.665 ( 1.568 -1.303 7.517) 7.789 6.209 ( 0.396 -9.581 -14.526) 17.406 7.235 ( -0.640 1.561 11.913) 12.032 7.680 ( -1.959 -5.755 -9.135) 10.973 10.727 ( 0.480 0.029 36.584) 36.587 11.107 ( 1.957 -1.171 10.800) 11.038 12.024 ( 5.827 -5.404 -4.288) 9.031 12.525 ( 1.464 -0.910 -21.085) 21.155 13.423 ( -5.585 18.685 26.195) 32.658 13.849 ( -2.074 1.273 6.275) 6.731 14.062 ( 1.510 -0.125 -5.194) 5.411 14.333 ( -4.764 1.659 -12.575) 13.550 17.098 ( -0.803 -6.301 -0.543) 6.375 17.182 ( 0.114 -2.239 -3.702) 4.328 ======================= Grid point 210 (67/105) ======================= q-point: ( 0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( 1.363 -0.270 9.767) 9.865 1.395 ( 11.314 -2.443 2.529) 11.848 1.497 ( 5.417 -0.970 0.520) 5.528 1.696 ( 0.937 1.735 -11.185) 11.358 1.832 ( 1.242 -1.414 -3.229) 3.738 1.888 ( -2.912 1.317 -1.719) 3.629 2.076 ( -0.484 -2.783 -1.827) 3.365 2.172 ( -3.561 0.265 -6.251) 7.200 2.337 ( -4.261 0.291 3.368) 5.439 2.491 ( -5.341 5.284 -3.294) 8.204 2.592 ( -2.217 0.551 2.434) 3.339 2.629 ( -2.763 -0.373 -0.839) 2.912 2.896 ( -0.571 -1.487 8.113) 8.267 3.082 ( 0.791 1.806 1.268) 2.344 3.219 ( 2.620 0.251 4.933) 5.591 3.433 ( 1.345 -0.808 -4.215) 4.498 3.685 ( -0.594 0.633 16.282) 16.305 4.072 ( -0.111 3.519 6.485) 7.379 4.215 ( 0.599 6.258 -1.112) 6.384 4.365 ( -0.307 1.209 -8.646) 8.735 4.889 ( -1.015 -1.818 10.226) 10.436 5.378 ( -0.949 7.053 -13.892) 15.609 5.714 ( 0.962 -1.979 11.960) 12.161 6.344 ( 0.472 -5.390 -15.217) 16.151 7.218 ( -0.120 0.205 13.370) 13.372 7.732 ( -1.663 -2.969 -10.123) 10.679 10.731 ( 0.309 0.040 36.352) 36.354 11.144 ( 1.321 -0.801 11.145) 11.252 12.185 ( 5.186 -5.329 -6.362) 9.786 12.554 ( 1.003 -0.684 -19.494) 19.532 13.088 ( -4.722 12.421 34.245) 36.733 13.812 ( -1.169 0.913 4.096) 4.356 14.087 ( 1.887 -0.399 -5.095) 5.448 14.251 ( -3.881 1.549 -14.823) 15.400 17.168 ( -0.334 -2.717 -1.207) 2.992 17.217 ( -0.489 -1.932 -3.371) 3.916 ======================= Grid point 211 (68/105) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( 0.000 -0.000 7.460) 7.460 1.455 ( 0.000 -0.000 -1.262) 1.262 1.610 ( 0.000 0.000 -1.134) 1.134 1.672 ( -0.000 0.000 -5.862) 5.862 1.823 ( 0.000 -0.000 3.533) 3.533 1.837 ( 0.000 -0.000 -2.248) 2.248 2.111 ( 0.000 -0.000 -6.117) 6.117 2.141 ( 0.000 -0.000 -6.712) 6.712 2.347 ( 0.000 -0.000 -0.911) 0.911 2.376 ( 0.000 0.000 -0.756) 0.756 2.595 ( -0.000 -0.000 2.611) 2.611 2.600 ( 0.000 -0.000 0.707) 0.707 2.918 ( 0.000 -0.000 4.086) 4.086 3.064 ( 0.000 -0.000 0.795) 0.795 3.233 ( 0.000 -0.000 6.633) 6.633 3.448 ( 0.000 0.000 -4.060) 4.060 3.676 ( 0.000 -0.000 17.781) 17.781 4.039 ( 0.000 -0.000 5.792) 5.792 4.161 ( 0.000 -0.000 -1.299) 1.299 4.350 ( 0.000 -0.000 -6.981) 6.981 4.905 ( 0.000 -0.000 7.499) 7.499 5.305 ( 0.000 -0.000 -13.836) 13.836 5.738 ( 0.000 -0.000 13.092) 13.092 6.394 ( 0.000 -0.000 -15.364) 15.364 7.217 ( 0.000 -0.000 13.634) 13.634 7.747 ( 0.000 -0.000 -10.222) 10.222 10.732 ( 0.000 -0.000 36.304) 36.304 11.159 ( 0.000 -0.000 11.267) 11.267 12.274 ( 0.000 -0.000 -9.616) 9.616 12.566 ( 0.000 -0.000 -18.378) 18.378 12.944 ( 0.000 -0.000 38.509) 38.509 13.797 ( 0.000 -0.000 3.071) 3.071 14.106 ( 0.000 0.000 -4.286) 4.286 14.211 ( 0.000 -0.000 -16.032) 16.032 17.188 ( 0.000 -0.000 -1.204) 1.204 17.231 ( 0.000 -0.000 -3.265) 3.265 ======================= Grid point 217 (69/105) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 18.776 -0.000 10.599) 21.561 1.189 ( 1.736 -0.000 15.053) 15.152 1.535 ( 7.905 -0.000 -10.507) 13.149 1.555 ( -1.457 0.000 1.950) 2.434 1.718 ( 1.528 -0.000 -0.139) 1.534 1.833 ( 1.380 -0.000 -6.959) 7.095 1.961 ( 0.338 -0.000 -7.369) 7.377 2.110 ( -0.989 0.000 -9.593) 9.644 2.535 ( -6.833 0.000 11.364) 13.260 2.641 ( -11.725 0.000 -0.451) 11.733 2.763 ( -9.002 0.000 3.294) 9.586 2.808 ( -5.140 0.000 1.911) 5.484 2.943 ( -3.242 0.000 6.205) 7.002 3.104 ( 6.847 -0.000 2.213) 7.196 3.225 ( -1.948 0.000 -0.730) 2.080 3.311 ( 3.101 -0.000 -3.621) 4.767 3.733 ( 2.593 -0.000 11.917) 12.196 4.354 ( -0.890 0.000 11.601) 11.635 4.365 ( 0.156 -0.000 -14.465) 14.466 4.437 ( 3.147 -0.000 4.737) 5.687 4.915 ( -0.629 0.000 20.912) 20.922 5.701 ( -2.022 0.000 -16.108) 16.235 5.709 ( 2.781 -0.000 -3.281) 4.301 5.906 ( -1.476 0.000 -10.126) 10.233 7.304 ( -4.114 0.000 6.434) 7.637 7.512 ( 1.058 -0.000 -3.578) 3.731 10.727 ( 0.475 -0.000 36.513) 36.516 11.088 ( 2.971 -0.000 10.369) 10.786 11.929 ( 7.230 -0.000 -2.267) 7.577 12.509 ( 1.962 -0.000 -21.813) 21.901 13.807 ( -0.113 0.000 5.974) 5.975 13.936 ( -11.423 0.000 7.869) 13.871 14.085 ( -1.400 0.000 -2.830) 3.158 14.314 ( -4.780 0.000 -5.314) 7.147 16.923 ( 0.465 -0.000 4.878) 4.900 17.140 ( 0.716 -0.000 -5.036) 5.087 ======================= Grid point 218 (70/105) ======================= q-point: ( 0.25 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 4.506 6.913 12.971) 15.373 1.297 ( 17.351 -2.180 7.501) 19.028 1.571 ( 4.828 1.795 -2.569) 5.756 1.645 ( 1.369 -5.064 -5.508) 7.606 1.757 ( 2.671 -2.368 -1.283) 3.793 1.856 ( 1.305 -0.464 -5.362) 5.538 1.975 ( 1.235 -1.105 -5.712) 5.948 2.120 ( -3.292 -2.696 -7.094) 8.272 2.417 ( -12.653 1.948 3.847) 13.367 2.506 ( -10.042 -0.422 -2.377) 10.329 2.638 ( -7.299 1.720 4.671) 8.835 2.720 ( -4.979 2.740 1.177) 5.804 2.906 ( -2.030 0.919 10.366) 10.603 3.157 ( 3.989 1.739 2.851) 5.202 3.205 ( -0.143 -0.522 0.332) 0.635 3.368 ( 1.359 -2.653 -4.447) 5.354 3.749 ( 2.655 2.014 12.026) 12.479 4.273 ( -0.556 6.513 10.669) 12.512 4.370 ( 0.088 -0.011 -12.996) 12.996 4.452 ( 2.038 3.274 2.108) 4.395 4.889 ( -1.521 1.502 19.100) 19.219 5.620 ( -1.591 5.294 -12.737) 13.885 5.694 ( 1.075 2.696 -1.713) 3.371 6.024 ( -0.514 -11.521 -11.901) 16.572 7.240 ( -3.123 1.237 9.838) 10.396 7.573 ( 0.359 -4.696 -6.117) 7.720 10.732 ( 0.346 0.015 36.001) 36.003 11.128 ( 3.511 -0.191 10.689) 11.253 12.045 ( 9.147 -2.296 -0.971) 9.480 12.538 ( 2.416 -0.255 -20.452) 20.596 13.613 ( -12.610 14.102 17.084) 25.490 13.826 ( -3.032 -0.529 6.131) 6.860 14.082 ( 1.777 0.442 -5.116) 5.434 14.270 ( -6.225 -1.179 -9.717) 11.600 16.980 ( -0.142 -5.444 3.274) 6.355 17.161 ( 1.015 -1.248 -4.709) 4.976 ======================= Grid point 219 (71/105) ======================= q-point: ( 0.38 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 4.134 4.476 10.417) 12.068 1.506 ( 11.989 -0.667 1.109) 12.059 1.566 ( 3.493 2.665 0.120) 4.396 1.726 ( 2.200 -0.871 -8.193) 8.528 1.815 ( -0.436 -1.341 -0.570) 1.521 1.869 ( -1.395 0.291 -0.997) 1.739 2.021 ( 0.846 -3.174 -1.900) 3.795 2.113 ( -3.886 -1.920 -6.776) 8.044 2.238 ( -10.826 0.137 1.542) 10.936 2.412 ( -10.179 -0.924 -5.353) 11.538 2.582 ( -0.745 -0.930 2.208) 2.509 2.646 ( -0.232 1.367 -0.070) 1.389 2.882 ( -0.657 -0.162 11.613) 11.632 3.135 ( 0.232 2.723 1.065) 2.933 3.233 ( 1.339 -0.797 3.691) 4.006 3.420 ( 0.527 -2.020 -4.402) 4.872 3.728 ( 2.072 3.279 13.851) 14.384 4.153 ( -0.679 6.255 8.899) 10.898 4.340 ( 0.425 5.743 -4.119) 7.080 4.388 ( -0.062 2.979 -7.777) 8.328 4.853 ( -1.597 -0.170 15.035) 15.120 5.491 ( -1.622 7.389 -14.648) 16.486 5.692 ( 0.703 -1.144 7.489) 7.608 6.209 ( -0.541 -10.126 -13.967) 17.260 7.206 ( -1.812 -0.315 12.616) 12.749 7.657 ( 0.366 -4.520 -8.406) 9.551 10.734 ( 0.035 0.061 35.887) 35.887 11.166 ( 2.924 0.294 11.024) 11.409 12.196 ( 8.756 -2.822 -1.545) 9.328 12.567 ( 2.028 0.022 -18.816) 18.925 13.228 ( -11.016 13.434 26.027) 31.292 13.803 ( -1.916 0.093 4.376) 4.778 14.097 ( 0.675 -0.109 -5.064) 5.110 14.218 ( -3.821 -0.196 -13.548) 14.078 17.072 ( -1.265 -5.698 1.320) 5.984 17.200 ( 1.359 -1.631 -4.210) 4.715 ======================= Grid point 220 (72/105) ======================= q-point: ( 0.50 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 3.628 2.626 7.267) 8.536 1.490 ( -1.310 4.689 -1.086) 4.988 1.619 ( -1.353 1.955 -1.230) 2.677 1.688 ( -2.121 2.883 -5.625) 6.667 1.796 ( -1.570 -0.922 4.538) 4.889 1.856 ( 2.686 -0.375 -1.875) 3.297 2.085 ( -1.710 -2.262 -4.089) 4.975 2.113 ( -1.467 -3.270 -4.432) 5.700 2.225 ( -2.101 -5.707 -1.999) 6.401 2.330 ( -6.228 -1.894 -4.292) 7.798 2.619 ( 3.756 -0.799 1.731) 4.212 2.664 ( 4.691 1.029 0.072) 4.803 2.898 ( 0.069 -2.054 6.960) 7.257 3.087 ( -0.986 2.145 0.265) 2.375 3.239 ( -0.462 1.005 5.793) 5.897 3.441 ( -0.388 -0.261 -3.581) 3.611 3.705 ( 2.045 1.843 16.079) 16.313 4.062 ( -0.640 3.230 7.022) 7.756 4.220 ( -0.136 6.549 -1.625) 6.749 4.356 ( -0.424 1.031 -7.735) 7.815 4.869 ( -0.627 -2.943 9.392) 9.862 5.357 ( -0.888 5.934 -14.344) 15.548 5.723 ( -0.098 -1.450 11.581) 11.672 6.337 ( -1.099 -5.767 -15.072) 16.175 7.201 ( -1.181 -0.899 14.268) 14.345 7.730 ( 1.381 -2.857 -9.982) 10.475 10.731 ( -0.272 0.066 36.078) 36.080 11.180 ( 1.622 1.165 11.250) 11.426 12.306 ( 4.917 0.514 -6.763) 8.378 12.579 ( 1.135 0.687 -17.556) 17.606 12.958 ( -6.239 5.355 34.393) 35.362 13.786 ( -1.136 -0.460 2.621) 2.894 14.091 ( -2.045 -0.173 -5.421) 5.796 14.211 ( 0.991 -0.816 -14.148) 14.206 17.135 ( -1.640 -3.693 0.550) 4.078 17.242 ( 1.813 -1.025 -4.324) 4.799 ======================= Grid point 221 (73/105) ======================= q-point: (-0.38 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 2.382 3.556 7.487) 8.624 1.342 ( -9.359 5.476 4.748) 11.837 1.480 ( -5.404 4.212 0.537) 6.873 1.662 ( -0.703 -0.962 -11.190) 11.253 1.831 ( -0.970 -0.003 -1.351) 1.663 1.896 ( 2.560 -1.106 -3.584) 4.542 2.098 ( 1.678 -1.929 -1.836) 3.147 2.174 ( 0.896 -3.329 -4.767) 5.882 2.288 ( -3.585 -4.308 0.950) 5.685 2.372 ( -0.951 -7.396 -2.278) 7.797 2.668 ( 5.903 1.346 1.302) 6.193 2.708 ( 6.527 1.620 0.545) 6.748 2.932 ( 1.374 -0.261 3.575) 3.839 3.055 ( -1.103 -0.320 0.300) 1.187 3.189 ( -3.579 1.789 7.678) 8.658 3.426 ( -1.255 0.659 -3.048) 3.361 3.707 ( 1.957 0.915 15.996) 16.141 4.038 ( -0.064 -0.665 5.830) 5.868 4.152 ( -0.677 0.362 -1.064) 1.312 4.350 ( -0.022 -0.665 -6.794) 6.826 4.910 ( 0.307 -1.072 7.439) 7.523 5.305 ( 0.015 -1.288 -13.814) 13.874 5.727 ( -0.755 0.588 12.856) 12.891 6.376 ( -1.231 -0.441 -15.659) 15.713 7.204 ( -0.777 -0.794 15.202) 15.243 7.779 ( 2.144 -0.300 -11.299) 11.504 10.726 ( -0.429 0.021 36.375) 36.377 11.163 ( 0.269 1.984 11.310) 11.486 12.256 ( -1.237 7.091 -9.218) 11.695 12.568 ( 0.152 1.514 -18.877) 18.938 12.943 ( -0.049 -7.429 38.371) 39.083 13.798 ( 0.055 -1.604 2.743) 3.177 14.067 ( -1.978 -0.020 -5.511) 5.855 14.257 ( 2.472 -1.985 -14.168) 14.518 17.162 ( -1.189 -1.439 0.224) 1.880 17.268 ( 1.880 0.830 -4.954) 5.363 ======================= Grid point 222 (74/105) ======================= q-point: (-0.25 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 1.576 3.899 11.394) 12.145 1.123 ( -9.371 5.898 9.092) 14.327 1.404 ( -2.642 -0.035 -1.363) 2.973 1.690 ( 0.338 -2.181 -14.670) 14.835 1.775 ( -2.234 2.695 -4.759) 5.908 1.914 ( 0.063 1.082 -7.739) 7.814 2.118 ( 1.716 5.410 2.783) 6.321 2.254 ( 3.046 -2.949 -3.325) 5.388 2.361 ( -0.895 -8.988 4.137) 9.935 2.506 ( -0.995 -9.479 -1.670) 9.676 2.706 ( 2.468 1.991 1.288) 3.423 2.741 ( 5.497 0.822 0.360) 5.570 2.960 ( 5.173 0.185 5.869) 7.825 3.062 ( -0.821 -0.938 1.592) 2.022 3.118 ( -5.833 -0.318 5.684) 8.150 3.397 ( -1.157 0.958 -3.552) 3.857 3.714 ( 1.176 0.483 14.339) 14.395 4.067 ( -0.321 -3.087 6.079) 6.826 4.200 ( -0.517 -6.184 -0.325) 6.214 4.370 ( 0.095 -1.142 -9.211) 9.282 4.909 ( 0.601 1.044 10.727) 10.795 5.396 ( 0.498 -8.059 -13.626) 15.839 5.689 ( -0.813 2.514 12.069) 12.355 6.327 ( -0.673 4.862 -15.747) 16.494 7.213 ( -0.278 -1.087 14.914) 14.957 7.780 ( 1.626 3.015 -11.800) 12.288 10.721 ( -0.346 -0.011 36.715) 36.716 11.124 ( -0.435 2.302 11.139) 11.383 12.095 ( -2.278 8.212 -6.973) 11.011 12.537 ( -0.456 1.736 -20.646) 20.724 13.160 ( 1.552 -15.960 34.352) 37.910 13.835 ( 0.632 -2.077 4.868) 5.330 14.050 ( -0.990 0.088 -5.311) 5.403 14.327 ( 2.024 -3.096 -14.111) 14.588 17.157 ( -0.453 0.935 -0.449) 1.132 17.248 ( 1.126 3.594 -5.190) 6.413 ======================= Grid point 223 (75/105) ======================= q-point: (-0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 0.000 6.544 13.435) 14.944 1.044 ( -0.000 -2.055 14.711) 14.854 1.402 ( -0.000 -1.277 -6.525) 6.649 1.719 ( 0.000 2.094 -3.945) 4.466 1.719 ( 0.000 0.211 -13.614) 13.616 1.879 ( 0.000 2.481 -8.047) 8.421 2.006 ( 0.000 6.691 3.820) 7.705 2.260 ( 0.000 4.101 -5.978) 7.250 2.540 ( -0.000 -11.054 4.676) 12.002 2.671 ( 0.000 2.948 9.712) 10.150 2.677 ( -0.000 -10.327 -1.229) 10.400 2.792 ( -0.000 -2.811 1.583) 3.226 3.013 ( 0.000 0.939 2.408) 2.584 3.075 ( 0.000 0.133 -0.320) 0.346 3.082 ( -0.000 -3.444 5.446) 6.443 3.369 ( 0.000 1.704 -3.822) 4.184 3.713 ( 0.000 0.413 12.998) 13.004 4.144 ( -0.000 -6.308 7.714) 9.965 4.317 ( -0.000 -7.071 1.048) 7.148 4.379 ( 0.000 0.149 -12.659) 12.660 4.904 ( -0.000 -0.121 16.454) 16.454 5.550 ( -0.000 -8.863 -14.555) 17.041 5.640 ( 0.000 2.008 8.703) 8.932 6.203 ( 0.000 9.109 -14.947) 17.504 7.240 ( -0.000 -2.455 12.476) 12.715 7.710 ( 0.000 6.280 -10.170) 11.953 10.719 ( -0.000 -0.027 37.039) 37.039 11.084 ( 0.000 1.863 10.725) 10.886 11.954 ( 0.000 6.348 -5.518) 8.411 12.507 ( 0.000 1.262 -21.923) 21.959 13.483 ( -0.000 -19.672 25.422) 32.145 13.878 ( -0.000 -2.652 7.691) 8.135 14.044 ( -0.000 -0.162 -5.202) 5.204 14.392 ( -0.000 -2.586 -12.221) 12.492 17.106 ( 0.000 5.611 -0.961) 5.693 17.185 ( 0.000 3.469 -4.168) 5.422 ======================= Grid point 226 (76/105) ======================= q-point: ( 0.25 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( 4.998 -0.000 12.266) 13.245 1.449 ( 9.783 -0.000 5.025) 10.998 1.579 ( 8.184 -0.000 0.359) 8.192 1.712 ( 5.727 -0.000 -5.942) 8.253 1.737 ( 0.464 -0.000 1.714) 1.775 1.888 ( 3.277 -0.000 -5.586) 6.477 1.972 ( 0.510 -0.000 -5.356) 5.380 2.063 ( -3.267 0.000 -7.074) 7.792 2.275 ( -14.837 0.000 1.580) 14.921 2.378 ( -10.215 0.000 -5.364) 11.538 2.567 ( -6.246 0.000 5.870) 8.572 2.682 ( -4.736 0.000 -0.510) 4.763 2.891 ( -2.219 0.000 13.505) 13.686 3.151 ( -3.832 0.000 1.600) 4.152 3.245 ( 4.691 -0.000 0.728) 4.747 3.354 ( 0.642 -0.000 -4.257) 4.305 3.807 ( 3.551 -0.000 10.646) 11.223 4.319 ( -2.004 0.000 13.203) 13.354 4.369 ( 0.191 -0.000 -13.319) 13.320 4.507 ( 2.497 -0.000 2.399) 3.462 4.885 ( -2.042 0.000 19.653) 19.759 5.647 ( -2.521 0.000 -16.180) 16.375 5.778 ( 2.745 -0.000 -5.365) 6.027 5.861 ( -2.216 0.000 -7.652) 7.966 7.207 ( -3.787 0.000 10.873) 11.514 7.549 ( 2.012 -0.000 -5.891) 6.225 10.735 ( 0.127 -0.000 35.498) 35.498 11.172 ( 4.046 -0.000 10.774) 11.508 12.145 ( 11.167 -0.000 2.028) 11.350 12.567 ( 2.859 -0.000 -18.963) 19.177 13.546 ( -19.706 0.000 14.600) 24.525 13.794 ( -1.255 0.000 5.491) 5.632 14.114 ( 2.264 -0.000 -6.158) 6.561 14.184 ( -5.770 0.000 -8.794) 10.518 16.938 ( 0.758 -0.000 5.035) 5.092 17.163 ( 1.264 -0.000 -5.304) 5.452 ======================= Grid point 227 (77/105) ======================= q-point: ( 0.38 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( 5.378 7.444 9.353) 13.108 1.568 ( 3.650 -4.716 1.772) 6.221 1.666 ( 1.503 4.406 -1.936) 5.042 1.720 ( 3.870 -1.772 3.312) 5.393 1.807 ( 4.293 -0.977 -4.428) 6.244 1.883 ( -2.054 2.470 -0.439) 3.242 1.980 ( -3.134 -0.675 0.560) 3.254 2.047 ( -0.992 -1.415 -6.937) 7.149 2.124 ( -7.509 -0.992 -3.093) 8.181 2.285 ( -8.166 -0.818 -7.196) 10.915 2.537 ( -1.077 -2.580 3.742) 4.671 2.647 ( -0.529 -0.444 -1.734) 1.866 2.861 ( -2.537 -0.217 13.361) 13.601 3.113 ( -4.927 -1.075 0.787) 5.104 3.276 ( 3.502 1.590 2.136) 4.400 3.381 ( -0.012 -2.474 -3.478) 4.268 3.818 ( 3.059 3.110 10.875) 11.717 4.245 ( -1.642 5.334 12.078) 13.305 4.371 ( 0.072 0.147 -12.123) 12.124 4.487 ( 0.838 5.068 -0.009) 5.137 4.845 ( -2.097 1.271 18.216) 18.380 5.577 ( -1.958 4.725 -15.766) 16.575 5.711 ( 0.396 3.227 0.639) 3.313 6.009 ( -0.756 -11.858 -11.077) 16.244 7.173 ( -2.295 -0.431 13.213) 13.417 7.601 ( 1.795 -3.220 -7.483) 8.342 10.734 ( -0.118 0.086 35.426) 35.427 11.212 ( 3.434 0.555 10.915) 11.456 12.283 ( 11.397 -0.685 3.358) 11.901 12.597 ( 2.508 0.293 -17.195) 17.379 13.252 ( -17.051 7.637 18.556) 26.333 13.777 ( -2.226 -0.221 3.716) 4.338 14.101 ( -1.771 1.208 -6.981) 7.303 14.170 ( -0.593 -1.922 -10.252) 10.448 16.980 ( 0.148 -3.763 4.228) 5.662 17.189 ( 1.310 -1.290 -5.272) 5.584 ======================= Grid point 228 (78/105) ======================= q-point: ( 0.50 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 5.241 5.446 6.445) 9.933 1.564 ( -3.506 6.372 1.053) 7.348 1.641 ( -1.372 2.139 -1.857) 3.148 1.698 ( -3.127 1.585 -2.544) 4.332 1.776 ( -1.882 1.199 3.739) 4.354 1.885 ( 3.240 -1.673 -1.138) 3.820 1.962 ( -3.910 -3.593 3.703) 6.474 2.062 ( -1.148 -1.022 -5.558) 5.767 2.152 ( -0.211 -3.706 -6.548) 7.527 2.231 ( -3.553 -1.952 -7.766) 8.760 2.622 ( 4.162 -3.969 2.714) 6.359 2.706 ( 5.503 -2.857 -1.545) 6.390 2.850 ( -2.538 -1.964 9.500) 10.027 3.065 ( -5.747 -0.408 -0.491) 5.782 3.274 ( 1.645 2.264 4.609) 5.392 3.423 ( 0.011 -1.955 -2.648) 3.291 3.782 ( 2.252 4.118 12.738) 13.575 4.130 ( -1.079 5.687 9.791) 11.375 4.348 ( 0.341 5.818 -4.887) 7.606 4.378 ( -0.726 3.930 -6.818) 7.903 4.821 ( -1.088 -1.116 14.004) 14.090 5.457 ( -1.223 6.752 -15.550) 16.996 5.699 ( -0.014 -0.843 7.363) 7.411 6.187 ( -1.207 -9.910 -13.628) 16.894 7.168 ( -1.162 -1.127 15.187) 15.273 7.686 ( 1.591 -4.163 -9.310) 10.322 10.730 ( -0.278 0.169 35.688) 35.690 11.226 ( 2.110 1.506 11.093) 11.392 12.403 ( 8.997 1.447 -0.894) 9.156 12.610 ( 1.767 0.914 -15.340) 15.469 12.959 ( -11.788 6.156 25.870) 29.088 13.758 ( -1.895 -0.664 1.246) 2.363 14.066 ( -2.004 0.241 -6.663) 6.962 14.203 ( 1.094 -1.486 -11.215) 11.366 17.050 ( -0.616 -4.391 3.051) 5.383 17.233 ( 1.264 -1.959 -5.305) 5.794 ======================= Grid point 229 (79/105) ======================= q-point: (-0.38 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( 4.042 4.461 4.830) 7.718 1.371 ( -6.222 8.352 6.099) 12.069 1.511 ( -3.942 5.601 1.281) 6.968 1.653 ( -0.436 0.852 -10.559) 10.603 1.817 ( 0.933 -1.557 2.360) 2.977 1.911 ( 1.504 0.337 -3.411) 3.743 2.028 ( -3.061 -7.767 0.412) 8.358 2.076 ( 0.028 -3.640 -0.023) 3.641 2.203 ( -1.067 -3.109 -6.427) 7.219 2.271 ( -0.092 -3.994 -5.986) 7.197 2.718 ( 3.698 -1.052 4.370) 5.820 2.819 ( 8.018 0.518 -0.700) 8.065 2.885 ( -1.011 -5.022 3.113) 5.994 3.007 ( -5.947 -1.489 -1.083) 6.225 3.225 ( -0.427 4.583 7.188) 8.536 3.434 ( -0.096 0.680 -2.520) 2.612 3.749 ( 1.303 2.034 14.815) 15.011 4.049 ( -0.322 2.494 7.454) 7.867 4.213 ( -0.295 7.010 -1.666) 7.212 4.348 ( -0.216 0.747 -6.874) 6.918 4.860 ( -0.183 -3.856 8.663) 9.484 5.341 ( -0.381 5.131 -14.659) 15.536 5.716 ( -0.294 -0.964 11.064) 11.110 6.308 ( -0.944 -5.790 -15.111) 16.210 7.179 ( -0.522 -1.165 16.470) 16.520 7.767 ( 1.184 -3.222 -11.077) 11.597 10.724 ( -0.246 0.162 36.072) 36.073 11.209 ( 0.733 2.402 11.283) 11.560 12.389 ( 2.024 7.830 -9.827) 12.727 12.606 ( 1.075 1.997 -16.920) 17.072 12.836 ( -3.582 -3.086 37.801) 38.095 13.764 ( -0.639 -1.771 0.554) 1.962 14.048 ( -1.068 -0.105 -5.578) 5.681 14.243 ( 1.025 -1.856 -12.485) 12.663 17.109 ( -0.577 -3.343 2.124) 4.003 17.277 ( 0.909 -1.452 -5.716) 5.967 ======================= Grid point 230 (80/105) ======================= q-point: (-0.25 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( 0.000 4.370 6.276) 7.648 1.177 ( 0.000 8.814 9.221) 12.756 1.413 ( 0.000 3.003 0.801) 3.108 1.658 ( -0.000 -1.442 -12.936) 13.016 1.806 ( 0.000 2.128 -2.985) 3.666 1.924 ( -0.000 -0.103 -7.101) 7.101 2.151 ( -0.000 -6.376 0.694) 6.414 2.186 ( -0.000 -8.542 4.095) 9.473 2.220 ( -0.000 -0.365 -3.505) 3.524 2.357 ( -0.000 -6.647 -3.544) 7.533 2.741 ( 0.000 0.363 1.428) 1.473 2.823 ( 0.000 4.008 -0.546) 4.045 2.963 ( -0.000 -3.847 1.495) 4.127 3.023 ( -0.000 -3.366 -0.488) 3.401 3.124 ( 0.000 5.637 10.802) 12.184 3.411 ( 0.000 1.441 -2.931) 3.266 3.734 ( 0.000 0.966 14.975) 15.006 4.037 ( -0.000 -0.698 5.845) 5.886 4.141 ( 0.000 0.503 -0.804) 0.949 4.349 ( -0.000 -0.957 -6.613) 6.682 4.914 ( -0.000 -1.581 7.375) 7.542 5.305 ( -0.000 -1.866 -13.795) 13.921 5.716 ( 0.000 0.902 12.630) 12.662 6.358 ( -0.000 -0.632 -15.882) 15.895 7.194 ( -0.000 -0.953 16.578) 16.605 7.809 ( -0.000 -0.603 -12.262) 12.277 10.720 ( 0.000 0.080 36.454) 36.454 11.167 ( 0.000 2.772 11.350) 11.684 12.238 ( 0.000 9.673 -8.877) 13.129 12.570 ( 0.000 2.380 -19.329) 19.475 12.943 ( -0.000 -10.324 38.249) 39.618 13.798 ( -0.000 -2.422 2.322) 3.355 14.044 ( -0.000 -0.091 -5.189) 5.190 14.288 ( -0.000 -2.633 -13.767) 14.017 17.148 ( -0.000 -1.534 1.033) 1.849 17.292 ( 0.000 0.637 -6.027) 6.060 ======================= Grid point 235 (81/105) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 6.348 -0.000 8.453) 10.572 1.509 ( 1.072 -0.000 0.416) 1.150 1.668 ( -3.488 0.000 7.463) 8.238 1.762 ( -1.520 0.000 -2.354) 2.802 1.839 ( -0.400 0.000 -0.933) 1.015 1.864 ( -4.136 0.000 -3.122) 5.182 1.951 ( 0.617 -0.000 0.949) 1.132 2.056 ( -0.399 0.000 -4.817) 4.833 2.056 ( 1.974 -0.000 -5.009) 5.383 2.210 ( -4.434 0.000 -8.435) 9.529 2.506 ( 1.730 -0.000 3.911) 4.276 2.642 ( 1.560 -0.000 -3.257) 3.611 2.816 ( -4.783 0.000 13.270) 14.106 3.040 ( -5.489 0.000 0.129) 5.491 3.329 ( 2.573 -0.000 1.220) 2.848 3.351 ( -0.537 0.000 -2.350) 2.411 3.880 ( 2.523 -0.000 9.710) 10.032 4.273 ( -1.776 0.000 13.821) 13.935 4.373 ( 0.105 -0.000 -11.970) 11.970 4.542 ( 0.700 -0.000 -0.105) 0.708 4.833 ( -2.149 0.000 19.170) 19.290 5.595 ( -1.809 0.000 -16.675) 16.773 5.818 ( -1.310 0.000 -5.194) 5.357 5.822 ( 1.116 -0.000 -6.445) 6.541 7.147 ( -1.469 0.000 14.334) 14.410 7.594 ( 1.700 -0.000 -7.637) 7.824 10.733 ( -0.179 0.000 35.295) 35.295 11.253 ( 2.762 -0.000 10.815) 11.162 12.419 ( 12.843 -0.000 6.861) 14.560 12.627 ( 2.156 -0.000 -15.450) 15.600 13.108 ( -18.120 0.000 15.920) 24.120 13.748 ( -2.419 0.000 1.702) 2.958 14.084 ( -2.696 0.000 -9.291) 9.674 14.162 ( 1.674 -0.000 -7.518) 7.703 16.954 ( 0.603 -0.000 5.213) 5.248 17.191 ( 1.015 -0.000 -5.674) 5.764 ======================= Grid point 236 (82/105) ======================= q-point: ( 0.50 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 3.891 7.545 4.883) 9.793 1.593 ( -3.336 1.682 6.525) 7.519 1.633 ( 0.845 -3.945 -1.443) 4.285 1.693 ( -3.644 2.496 1.566) 4.686 1.788 ( -1.595 1.907 1.026) 2.689 1.819 ( -2.687 -0.301 0.875) 2.841 1.994 ( 3.672 1.768 -2.699) 4.888 2.043 ( -0.084 -0.593 -4.990) 5.025 2.079 ( -2.572 -1.662 -4.815) 5.706 2.190 ( -0.177 -1.165 -8.728) 8.807 2.597 ( 5.691 -4.802 3.433) 8.200 2.702 ( 3.638 -3.302 -1.114) 5.037 2.772 ( -4.975 -2.182 9.199) 10.684 2.985 ( -5.129 -0.359 -0.924) 5.224 3.325 ( 0.764 1.555 1.951) 2.610 3.382 ( 0.242 -2.476 -0.813) 2.617 3.872 ( 1.369 3.347 10.148) 10.773 4.212 ( -0.922 4.765 12.664) 13.563 4.373 ( 0.036 0.197 -11.224) 11.226 4.494 ( 0.007 6.065 -1.475) 6.241 4.806 ( -1.030 0.482 17.844) 17.881 5.541 ( -0.913 4.275 -16.603) 17.169 5.715 ( 0.048 3.257 1.215) 3.477 5.994 ( -0.438 -11.110 -10.523) 15.309 7.142 ( -0.587 -0.733 15.508) 15.536 7.637 ( 0.952 -3.027 -8.553) 9.122 10.730 ( -0.151 0.155 35.440) 35.441 11.269 ( 1.395 0.990 10.844) 10.978 12.553 ( 11.767 2.038 3.564) 12.462 12.643 ( 1.882 0.394 -12.381) 12.530 12.884 ( -14.853 2.929 19.140) 24.403 13.727 ( -1.529 -0.449 -0.503) 1.671 14.056 ( -1.070 0.577 -7.641) 7.737 14.189 ( 0.784 -1.287 -8.959) 9.085 16.984 ( 0.130 -2.783 4.752) 5.508 17.213 ( 0.603 -1.438 -5.741) 5.949 ======================= Grid point 237 (83/105) ======================= q-point: (-0.38 -0.62 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( 0.000 5.398 3.637) 6.509 1.476 ( 0.000 7.604 6.212) 9.819 1.582 ( 0.000 5.356 2.580) 5.945 1.678 ( 0.000 1.833 -10.683) 10.839 1.796 ( -0.000 -1.747 6.593) 6.820 1.861 ( -0.000 -7.557 2.290) 7.896 1.952 ( 0.000 3.050 -2.009) 3.653 2.046 ( -0.000 -0.281 -1.736) 1.758 2.130 ( -0.000 -4.648 -8.623) 9.796 2.222 ( -0.000 -2.262 -8.371) 8.671 2.730 ( -0.000 -0.969 9.577) 9.626 2.760 ( -0.000 -7.343 1.792) 7.559 2.848 ( -0.000 -6.449 -1.833) 6.705 2.934 ( 0.000 1.736 -1.486) 2.285 3.293 ( 0.000 3.003 4.682) 5.562 3.424 ( -0.000 -1.878 -1.355) 2.316 3.811 ( 0.000 4.194 12.222) 12.922 4.116 ( 0.000 5.323 10.167) 11.476 4.356 ( 0.000 9.203 -2.137) 9.448 4.364 ( 0.000 0.921 -9.282) 9.328 4.808 ( -0.000 -1.651 13.514) 13.615 5.442 ( 0.000 6.412 -15.867) 17.114 5.698 ( -0.000 -0.595 7.200) 7.225 6.170 ( -0.000 -9.602 -13.400) 16.485 7.156 ( -0.000 -1.196 16.414) 16.458 7.707 ( -0.000 -4.280 -9.886) 10.773 10.726 ( 0.000 0.232 35.725) 35.726 11.252 ( 0.000 1.949 11.049) 11.219 12.542 ( 0.000 7.036 -12.344) 14.208 12.657 ( 0.000 2.590 -16.077) 16.284 12.759 ( -0.000 -1.720 39.719) 39.756 13.733 ( -0.000 -1.221 -0.974) 1.561 14.043 ( 0.000 0.257 -6.088) 6.093 14.219 ( -0.000 -1.672 -10.691) 10.821 17.043 ( -0.000 -3.866 3.671) 5.331 17.249 ( -0.000 -2.159 -5.799) 6.188 ======================= Grid point 246 (84/105) ======================= q-point: (-0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( 0.000 -0.000 6.161) 6.161 1.533 ( -0.000 0.000 -2.451) 2.451 1.587 ( 0.000 -0.000 9.422) 9.422 1.694 ( 0.000 -0.000 1.921) 1.921 1.782 ( 0.000 -0.000 6.692) 6.692 1.835 ( 0.000 -0.000 -8.036) 8.036 1.999 ( -0.000 0.000 -7.637) 7.637 2.058 ( 0.000 -0.000 -2.646) 2.646 2.065 ( 0.000 -0.000 -1.951) 1.951 2.175 ( 0.000 -0.000 -7.724) 7.724 2.600 ( 0.000 -0.000 1.935) 1.935 2.690 ( 0.000 -0.000 -3.363) 3.363 2.704 ( -0.000 0.000 12.885) 12.885 2.954 ( 0.000 -0.000 -1.365) 1.365 3.343 ( 0.000 -0.000 -0.615) 0.615 3.359 ( 0.000 -0.000 1.242) 1.242 3.910 ( 0.000 -0.000 9.378) 9.378 4.251 ( 0.000 -0.000 13.909) 13.909 4.374 ( 0.000 -0.000 -11.350) 11.350 4.548 ( 0.000 -0.000 -1.144) 1.144 4.805 ( 0.000 -0.000 19.146) 19.146 5.573 ( 0.000 -0.000 -16.980) 16.980 5.804 ( 0.000 -0.000 -4.226) 4.226 5.833 ( 0.000 -0.000 -6.614) 6.614 7.132 ( 0.000 -0.000 15.519) 15.519 7.615 ( 0.000 -0.000 -8.222) 8.222 10.731 ( 0.000 -0.000 35.366) 35.366 11.286 ( -0.000 0.000 10.724) 10.724 12.654 ( 0.000 -0.000 -13.706) 13.706 12.722 ( 0.000 -0.000 -14.778) 14.778 12.744 ( -0.000 0.000 39.477) 39.477 13.714 ( 0.000 -0.000 -1.326) 1.326 14.056 ( 0.000 -0.000 -8.222) 8.222 14.182 ( 0.000 -0.000 -8.030) 8.030 16.962 ( 0.000 -0.000 5.291) 5.291 17.203 ( 0.000 -0.000 -5.840) 5.840 ======================= Grid point 276 (85/105) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( 0.000 0.000 -15.900) 15.900 1.121 ( 0.000 0.000 15.900) 15.900 1.484 ( 0.000 0.000 -12.062) 12.062 1.484 ( 0.000 0.000 12.062) 12.062 1.711 ( 0.000 0.000 -3.379) 3.379 1.711 ( 0.000 0.000 3.379) 3.379 1.938 ( 0.000 0.000 -5.994) 5.994 1.938 ( 0.000 0.000 5.994) 5.994 2.846 ( 0.000 0.000 -5.633) 5.633 2.846 ( 0.000 0.000 5.633) 5.633 2.882 ( 0.000 0.000 -1.307) 1.307 2.882 ( 0.000 0.000 1.307) 1.307 2.993 ( 0.000 0.000 -1.033) 1.033 2.993 ( 0.000 0.000 1.033) 1.033 3.228 ( 0.000 0.000 -0.066) 0.066 3.228 ( 0.000 0.000 0.066) 0.066 4.022 ( 0.000 0.000 -17.231) 17.231 4.022 ( 0.000 0.000 17.231) 17.231 4.468 ( 0.000 0.000 -0.172) 0.172 4.468 ( 0.000 0.000 0.172) 0.172 5.354 ( 0.000 0.000 -19.819) 19.819 5.354 ( 0.000 0.000 19.819) 19.819 5.724 ( 0.000 0.000 -6.913) 6.913 5.724 ( 0.000 0.000 6.913) 6.913 7.439 ( 0.000 0.000 -3.538) 3.538 7.439 ( 0.000 0.000 3.538) 3.538 11.173 ( 0.000 0.000 -3.031) 3.031 11.173 ( 0.000 0.000 3.031) 3.031 11.988 ( 0.000 0.000 -20.910) 20.910 11.988 ( 0.000 0.000 20.910) 20.910 13.925 ( 0.000 0.000 -5.363) 5.363 13.925 ( 0.000 0.000 5.363) 5.363 14.278 ( 0.000 0.000 -5.391) 5.391 14.278 ( 0.000 0.000 5.391) 5.391 17.024 ( 0.000 0.000 -5.334) 5.334 17.024 ( 0.000 0.000 5.334) 5.334 ======================= Grid point 278 (86/105) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 6.441 -1.604 -13.831) 15.341 1.177 ( 6.441 -1.604 13.831) 15.341 1.448 ( 0.439 3.560 -14.292) 14.735 1.448 ( 0.439 3.560 14.292) 14.735 1.725 ( 1.025 -0.983 -4.001) 4.245 1.725 ( 1.025 -0.983 4.001) 4.245 1.998 ( -0.322 -6.256 -6.951) 9.357 1.998 ( -0.322 -6.256 6.951) 9.357 2.730 ( -8.634 4.833 -1.900) 10.075 2.730 ( -8.634 4.833 1.900) 10.075 2.829 ( -2.039 4.534 -2.747) 5.680 2.829 ( -2.039 4.534 2.747) 5.680 3.043 ( 2.223 -1.437 -2.607) 3.715 3.043 ( 2.223 -1.437 2.607) 3.715 3.239 ( 1.284 -0.668 -4.688) 4.906 3.239 ( 1.284 -0.668 4.688) 4.906 4.033 ( 0.379 -0.876 -17.302) 17.328 4.033 ( 0.379 -0.876 17.302) 17.328 4.412 ( 0.893 6.685 -3.926) 7.804 4.412 ( 0.893 6.685 3.926) 7.804 5.315 ( -0.980 3.748 -18.629) 19.027 5.315 ( -0.980 3.748 18.629) 19.027 5.781 ( 0.530 -5.839 -10.442) 11.976 5.781 ( 0.530 -5.839 10.442) 11.976 7.449 ( -0.758 -1.635 -7.077) 7.303 7.449 ( -0.758 -1.635 7.077) 7.303 11.184 ( 0.887 -0.615 -4.075) 4.215 11.184 ( 0.887 -0.615 4.075) 4.215 12.019 ( 2.766 -1.662 -19.357) 19.624 12.019 ( 2.766 -1.662 19.357) 19.624 13.914 ( 0.064 1.732 -6.554) 6.779 13.914 ( 0.064 1.732 6.554) 6.779 14.200 ( -4.184 5.303 -10.261) 12.284 14.200 ( -4.184 5.303 10.261) 12.284 17.055 ( 0.165 -3.215 -4.172) 5.270 17.055 ( 0.165 -3.215 4.172) 5.270 ======================= Grid point 280 (87/105) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 4.410 0.456 -9.773) 10.732 1.269 ( 4.410 0.456 9.773) 10.732 1.430 ( 5.748 0.582 -10.352) 11.855 1.430 ( 5.748 0.582 10.352) 11.855 1.769 ( 2.503 -1.817 -4.389) 5.370 1.769 ( 2.503 -1.817 4.389) 5.370 2.092 ( -2.671 -5.235 -5.698) 8.185 2.092 ( -2.671 -5.235 5.698) 8.185 2.544 ( -7.491 4.936 -3.277) 9.551 2.544 ( -7.491 4.936 3.277) 9.551 2.704 ( -5.227 4.221 -0.894) 6.778 2.704 ( -5.227 4.221 0.894) 6.778 3.062 ( 0.951 1.228 -4.664) 4.916 3.062 ( 0.951 1.228 4.664) 4.916 3.281 ( 2.356 -1.580 -5.877) 6.526 3.281 ( 2.356 -1.580 5.877) 6.526 4.052 ( 0.063 -0.922 -17.662) 17.686 4.052 ( 0.063 -0.922 17.662) 17.686 4.290 ( 0.935 8.151 -4.754) 9.482 4.290 ( 0.935 8.151 4.754) 9.482 5.217 ( -1.618 5.557 -15.680) 16.714 5.217 ( -1.618 5.557 15.680) 16.714 5.905 ( 0.962 -6.904 -14.205) 15.823 5.905 ( 0.962 -6.904 14.205) 15.823 7.472 ( -1.067 -2.164 -10.929) 11.192 7.472 ( -1.067 -2.164 10.929) 11.192 11.208 ( 1.125 -0.790 -6.154) 6.306 11.208 ( 1.125 -0.790 6.154) 6.306 12.099 ( 4.272 -2.649 -15.404) 16.203 12.099 ( 4.272 -2.649 15.404) 16.203 13.839 ( -2.040 6.492 -12.335) 14.087 13.839 ( -2.040 6.492 12.335) 14.087 14.073 ( -3.605 2.516 -10.260) 11.162 14.073 ( -3.605 2.516 10.260) 11.162 17.119 ( -0.040 -3.696 -2.255) 4.330 17.119 ( -0.040 -3.696 2.255) 4.330 ======================= Grid point 282 (88/105) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( 0.390 1.350 -13.748) 13.820 1.266 ( 0.390 1.350 13.748) 13.820 1.537 ( 7.926 -1.461 -3.932) 8.967 1.537 ( 7.926 -1.461 3.932) 8.967 1.836 ( 3.107 -1.824 -2.540) 4.408 1.836 ( 3.107 -1.824 2.540) 4.408 2.079 ( -5.185 0.580 -2.507) 5.789 2.079 ( -5.185 0.580 2.507) 5.789 2.415 ( -5.350 2.274 -3.917) 7.010 2.415 ( -5.350 2.274 3.917) 7.010 2.615 ( -2.331 0.176 -0.679) 2.434 2.615 ( -2.331 0.176 0.679) 2.434 3.035 ( 0.110 2.148 -4.963) 5.409 3.035 ( 0.110 2.148 4.963) 5.409 3.331 ( 1.748 -1.234 -5.411) 5.818 3.331 ( 1.748 -1.234 5.411) 5.818 4.065 ( -0.057 -0.538 -16.930) 16.939 4.065 ( -0.057 -0.538 16.930) 16.939 4.180 ( 0.304 5.114 -3.666) 6.299 4.180 ( 0.304 5.114 3.666) 6.299 5.113 ( -1.241 4.172 -11.693) 12.477 5.113 ( -1.241 4.172 11.693) 12.477 6.013 ( 0.741 -4.235 -16.129) 16.692 6.013 ( 0.741 -4.235 16.129) 16.692 7.493 ( -0.749 -1.440 -12.811) 12.913 7.493 ( -0.749 -1.440 12.811) 12.913 11.231 ( 0.713 -0.505 -7.995) 8.042 11.231 ( 0.713 -0.505 7.995) 8.042 12.188 ( 3.359 -2.163 -10.974) 11.679 12.188 ( 3.359 -2.163 10.975) 11.679 13.688 ( -2.912 5.924 -21.318) 22.316 13.688 ( -2.912 5.924 21.318) 22.316 14.033 ( -1.108 0.033 -4.057) 4.205 14.033 ( -1.108 0.033 4.057) 4.205 17.168 ( -0.168 -2.164 -1.275) 2.518 17.168 ( -0.168 -2.164 1.275) 2.518 ======================= Grid point 284 (89/105) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 0.000 -0.000 -13.887) 13.887 1.255 ( 0.000 -0.000 13.887) 13.887 1.604 ( 0.000 -0.000 -0.582) 0.582 1.604 ( 0.000 0.000 0.582) 0.582 1.873 ( 0.000 0.000 -1.390) 1.390 1.873 ( 0.000 -0.000 1.390) 1.390 2.032 ( 0.000 -0.000 -1.547) 1.547 2.032 ( 0.000 0.000 1.547) 1.547 2.355 ( 0.000 -0.000 -1.021) 1.021 2.355 ( 0.000 0.000 1.021) 1.021 2.614 ( 0.000 -0.000 -0.396) 0.396 2.614 ( 0.000 -0.000 0.396) 0.396 3.013 ( 0.000 -0.000 -4.454) 4.454 3.013 ( 0.000 -0.000 4.454) 4.454 3.353 ( 0.000 -0.000 -5.122) 5.122 3.353 ( 0.000 -0.000 5.122) 5.122 4.069 ( 0.000 -0.000 -13.609) 13.609 4.069 ( 0.000 -0.000 13.609) 13.609 4.137 ( 0.000 -0.000 -2.033) 2.033 4.137 ( 0.000 -0.000 2.033) 2.033 5.067 ( 0.000 -0.000 -9.057) 9.057 5.067 ( 0.000 -0.000 9.057) 9.057 6.054 ( 0.000 -0.000 -16.715) 16.715 6.054 ( 0.000 -0.000 16.715) 16.715 7.502 ( 0.000 -0.000 -13.293) 13.293 7.502 ( 0.000 -0.000 13.293) 13.293 11.239 ( 0.000 -0.000 -8.719) 8.719 11.239 ( 0.000 -0.000 8.719) 8.719 12.229 ( 0.000 -0.000 -8.881) 8.881 12.229 ( 0.000 -0.000 8.881) 8.881 13.616 ( 0.000 -0.000 -24.550) 24.550 13.616 ( 0.000 -0.000 24.550) 24.550 14.028 ( 0.000 0.000 -1.647) 1.647 14.028 ( 0.000 -0.000 1.647) 1.647 17.186 ( 0.000 -0.000 -1.052) 1.052 17.186 ( 0.000 -0.000 1.052) 1.052 ======================= Grid point 296 (90/105) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( 11.693 -0.000 -10.732) 15.871 1.273 ( 11.693 -0.000 10.732) 15.871 1.488 ( 0.596 -0.000 -8.736) 8.757 1.488 ( 0.596 -0.000 8.736) 8.757 1.728 ( 1.492 -0.000 -2.430) 2.851 1.728 ( 1.492 -0.000 2.430) 2.851 1.941 ( 0.253 -0.000 -5.618) 5.624 1.941 ( 0.253 -0.000 5.618) 5.624 2.636 ( -13.041 0.000 -0.844) 13.069 2.636 ( -13.041 0.000 0.844) 13.069 2.819 ( -6.837 0.000 -1.224) 6.946 2.819 ( -6.837 0.000 1.224) 6.946 3.077 ( 4.286 -0.000 -5.079) 6.646 3.077 ( 4.286 -0.000 5.079) 6.646 3.243 ( 0.916 -0.000 -2.664) 2.817 3.243 ( 0.916 -0.000 2.664) 2.817 4.036 ( 1.225 -0.000 -16.448) 16.494 4.036 ( 1.225 -0.000 16.448) 16.494 4.487 ( 1.195 -0.000 -1.178) 1.678 4.487 ( 1.195 -0.000 1.178) 1.678 5.334 ( -1.661 0.000 -19.328) 19.400 5.334 ( -1.661 0.000 19.328) 19.400 5.732 ( 0.618 -0.000 -5.556) 5.590 5.732 ( 0.618 -0.000 5.556) 5.590 7.423 ( -1.125 0.000 -5.065) 5.189 7.423 ( -1.125 0.000 5.065) 5.189 11.194 ( 1.653 -0.000 -4.954) 5.223 11.194 ( 1.653 -0.000 4.954) 5.223 12.053 ( 5.515 -0.000 -17.861) 18.693 12.053 ( 5.515 -0.000 17.861) 18.693 13.927 ( -0.160 0.000 -5.350) 5.352 13.927 ( -0.160 0.000 5.350) 5.352 14.174 ( -8.279 0.000 -7.881) 11.430 14.174 ( -8.279 0.000 7.881) 11.430 17.031 ( 0.585 -0.000 -5.403) 5.435 17.031 ( 0.585 -0.000 5.403) 5.435 ======================= Grid point 298 (91/105) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 6.116 3.730 -7.930) 10.686 1.370 ( 6.116 3.730 7.930) 10.686 1.511 ( 7.495 -0.382 -4.509) 8.755 1.511 ( 7.495 -0.382 4.509) 8.755 1.769 ( 2.985 -1.790 -3.261) 4.769 1.769 ( 2.985 -1.790 3.261) 4.769 1.983 ( -1.113 -4.138 -5.369) 6.870 1.983 ( -1.113 -4.138 5.369) 6.870 2.462 ( -14.033 1.400 -1.791) 14.216 2.462 ( -14.033 1.400 1.791) 14.216 2.709 ( -6.425 2.837 -2.056) 7.318 2.709 ( -6.425 2.837 2.056) 7.318 3.101 ( 1.378 1.206 -6.885) 7.125 3.101 ( 1.378 1.206 6.885) 7.125 3.273 ( 1.644 -1.810 -4.534) 5.151 3.273 ( 1.644 -1.810 4.534) 5.151 4.052 ( 1.305 -0.004 -16.215) 16.267 4.052 ( 1.305 -0.004 16.215) 16.267 4.434 ( 0.637 6.853 -4.459) 8.200 4.434 ( 0.637 6.853 4.459) 8.200 5.277 ( -2.203 3.791 -18.207) 18.727 5.277 ( -2.203 3.791 18.207) 18.727 5.797 ( 0.652 -6.082 -9.168) 11.021 5.797 ( 0.652 -6.082 9.168) 11.021 7.426 ( -0.932 -1.666 -8.121) 8.342 7.426 ( -0.932 -1.666 8.121) 8.342 11.217 ( 1.755 -0.258 -7.088) 7.307 11.217 ( 1.755 -0.258 7.088) 7.307 12.135 ( 7.034 -0.837 -14.098) 15.778 12.135 ( 7.034 -0.837 14.098) 15.778 13.886 ( -4.606 3.336 -6.084) 8.328 13.886 ( -4.606 3.336 6.084) 8.328 14.058 ( -5.472 1.711 -8.120) 9.940 14.058 ( -5.472 1.711 8.120) 9.940 17.063 ( 0.566 -2.711 -4.585) 5.356 17.063 ( 0.566 -2.711 4.585) 5.356 ======================= Grid point 300 (92/105) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( 2.003 4.346 -13.445) 14.271 1.330 ( 2.003 4.346 13.445) 14.271 1.619 ( 7.528 0.348 -2.952) 8.094 1.619 ( 7.528 0.348 2.952) 8.094 1.846 ( 4.087 -1.721 -1.829) 4.797 1.846 ( 4.087 -1.721 1.829) 4.797 2.008 ( -4.223 -2.039 -2.487) 5.308 2.008 ( -4.223 -2.039 2.487) 5.308 2.307 ( -11.566 -1.204 -4.595) 12.503 2.307 ( -11.566 -1.204 4.595) 12.503 2.622 ( -1.230 0.969 -1.761) 2.357 2.622 ( -1.230 0.969 1.761) 2.357 3.075 ( -0.675 2.051 -6.450) 6.802 3.075 ( -0.675 2.051 6.450) 6.802 3.325 ( 1.560 -1.620 -4.740) 5.247 3.325 ( 1.560 -1.620 4.740) 5.247 4.065 ( 1.024 0.030 -16.809) 16.840 4.065 ( 1.024 0.030 16.809) 16.840 4.300 ( -0.150 8.389 -5.074) 9.806 4.300 ( -0.150 8.389 5.074) 9.806 5.174 ( -2.026 4.947 -15.695) 16.581 5.174 ( -2.026 4.947 15.695) 16.581 5.919 ( 0.099 -6.932 -13.419) 15.104 5.919 ( 0.099 -6.932 13.419) 15.104 7.454 ( -0.325 -2.286 -11.159) 11.395 7.454 ( -0.325 -2.286 11.159) 11.395 11.238 ( 1.261 -0.084 -9.017) 9.105 11.238 ( 1.261 -0.084 9.017) 9.105 12.224 ( 6.262 -0.195 -9.838) 11.664 12.224 ( 6.262 -0.195 9.838) 11.664 13.722 ( -7.925 5.006 -17.800) 20.118 13.722 ( -7.925 5.006 17.800) 20.118 14.023 ( -0.309 -0.124 -2.496) 2.518 14.023 ( -0.309 -0.124 2.496) 2.518 17.121 ( 0.270 -3.165 -3.293) 4.575 17.121 ( 0.270 -3.165 3.293) 4.575 ======================= Grid point 302 (93/105) ======================= q-point: ( 0.50 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 1.946 2.784 -13.546) 13.965 1.291 ( 1.946 2.784 13.546) 13.965 1.622 ( -2.067 3.373 -1.527) 4.240 1.622 ( -2.067 3.373 1.527) 4.240 1.878 ( -0.091 0.640 -1.098) 1.274 1.878 ( -0.091 0.640 1.098) 1.274 2.015 ( 0.703 -2.273 -1.811) 2.990 2.015 ( 0.703 -2.273 1.811) 2.990 2.256 ( -6.134 -5.131 -3.162) 8.599 2.256 ( -6.134 -5.131 3.162) 8.599 2.648 ( 4.346 -0.577 -1.274) 4.565 2.648 ( 4.346 -0.577 1.274) 4.565 3.028 ( -1.323 1.663 -5.181) 5.600 3.028 ( -1.323 1.663 5.181) 5.600 3.351 ( 0.169 -0.085 -4.964) 4.968 3.351 ( 0.169 -0.085 4.964) 4.968 4.077 ( 0.987 0.021 -16.224) 16.254 4.077 ( 0.987 0.021 16.224) 16.254 4.176 ( -0.553 5.101 -3.465) 6.191 4.176 ( -0.553 5.101 3.465) 6.191 5.085 ( -1.072 2.794 -11.705) 12.082 5.085 ( -1.072 2.794 11.705) 12.082 6.013 ( -0.721 -4.181 -15.641) 16.206 6.013 ( -0.721 -4.181 15.641) 16.206 7.489 ( 0.377 -1.666 -13.180) 13.290 7.489 ( 0.377 -1.666 13.180) 13.290 11.246 ( 0.540 0.343 -9.849) 9.870 11.246 ( 0.540 0.343 9.849) 9.870 12.265 ( 3.041 2.065 -7.689) 8.522 12.265 ( 3.041 2.065 7.689) 8.522 13.595 ( -4.642 0.678 -23.879) 24.336 13.595 ( -4.642 0.678 23.879) 24.336 14.030 ( 0.697 -0.217 -3.302) 3.382 14.030 ( 0.697 -0.217 3.302) 3.382 17.169 ( 0.184 -2.022 -2.688) 3.368 17.169 ( 0.184 -2.022 2.688) 3.368 ======================= Grid point 304 (94/105) ======================= q-point: (-0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( 1.977 1.597 -12.752) 13.003 1.278 ( 1.977 1.597 12.752) 13.003 1.495 ( -7.367 3.867 -3.794) 9.145 1.495 ( -7.367 3.867 3.794) 9.145 1.837 ( -2.389 2.070 -2.127) 3.810 1.837 ( -2.389 2.070 2.127) 3.810 2.098 ( 4.503 -3.647 -2.154) 6.182 2.098 ( 4.503 -3.647 2.154) 6.182 2.326 ( -2.447 -7.664 -2.217) 8.345 2.326 ( -2.447 -7.664 2.217) 8.345 2.695 ( 5.719 2.237 -1.291) 6.275 2.695 ( 5.719 2.237 1.291) 6.275 3.010 ( -0.408 -1.057 -3.579) 3.754 3.010 ( -0.408 -1.057 3.579) 3.754 3.330 ( -1.635 1.344 -5.790) 6.165 3.330 ( -1.635 1.344 5.790) 6.165 4.080 ( 0.933 0.650 -12.888) 12.938 4.080 ( 0.933 0.650 12.888) 12.938 4.130 ( -0.625 -0.233 -2.965) 3.039 4.130 ( -0.625 -0.233 2.965) 3.039 5.069 ( 0.137 -1.642 -8.920) 9.071 5.069 ( 0.137 -1.642 8.920) 9.071 6.038 ( -1.124 -0.011 -16.475) 16.514 6.038 ( -1.124 -0.011 16.475) 16.514 7.513 ( 0.795 -0.258 -14.277) 14.302 7.513 ( 0.795 -0.258 14.277) 14.302 11.238 ( -0.090 0.837 -9.240) 9.278 11.238 ( -0.090 0.837 9.240) 9.278 12.223 ( -0.439 4.321 -9.569) 10.508 12.223 ( -0.439 4.321 9.569) 10.508 13.603 ( -0.841 -5.050 -23.905) 24.447 13.603 ( -0.841 -5.050 23.905) 24.447 14.044 ( 1.058 -0.215 -5.391) 5.498 14.044 ( 1.058 -0.215 5.391) 5.498 17.190 ( 0.255 -0.052 -2.553) 2.566 17.190 ( 0.255 -0.052 2.553) 2.566 ======================= Grid point 306 (95/105) ======================= q-point: (-0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( -0.102 2.806 -9.359) 9.771 1.264 ( -0.102 2.806 9.359) 9.771 1.371 ( -4.569 0.656 -12.114) 12.964 1.371 ( -4.569 0.656 12.114) 12.964 1.777 ( -1.597 1.965 -4.514) 5.176 1.777 ( -1.597 1.965 4.514) 5.176 2.185 ( 3.130 0.917 -3.431) 4.734 2.185 ( 3.130 0.917 3.431) 4.734 2.445 ( -0.751 -9.403 -3.829) 10.180 2.445 ( -0.751 -9.403 3.829) 10.180 2.726 ( 4.228 -0.013 -1.096) 4.368 2.726 ( 4.228 -0.013 1.096) 4.368 3.041 ( 0.564 -1.602 -2.516) 3.035 3.041 ( 0.564 -1.602 2.516) 3.035 3.280 ( -2.080 1.711 -7.343) 7.822 3.280 ( -2.080 1.711 7.343) 7.822 4.077 ( 0.692 1.278 -17.435) 17.495 4.077 ( 0.692 1.278 17.435) 17.495 4.164 ( -0.777 -5.022 -3.425) 6.128 4.164 ( -0.777 -5.022 3.425) 6.128 5.136 ( 0.638 -5.183 -11.534) 12.661 5.136 ( 0.638 -5.183 11.534) 12.661 5.990 ( -0.793 4.126 -16.235) 16.770 5.990 ( -0.793 4.126 16.235) 16.770 7.513 ( 0.658 1.258 -13.954) 14.026 7.513 ( 0.658 1.258 13.954) 14.026 11.218 ( -0.357 1.197 -7.444) 7.548 11.218 ( -0.357 1.197 7.444) 7.548 12.129 ( -1.482 4.725 -13.873) 14.730 12.129 ( -1.482 4.725 13.873) 14.730 13.723 ( 0.505 -8.289 -18.860) 20.607 13.723 ( 0.505 -8.289 18.860) 20.607 14.066 ( 1.179 -1.247 -8.850) 9.015 14.066 ( 1.179 -1.247 8.850) 9.015 17.174 ( 0.181 2.274 -2.127) 3.119 17.174 ( 0.181 2.274 2.127) 3.119 ======================= Grid point 308 (96/105) ======================= q-point: (-0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 0.000 3.738 -13.117) 13.639 1.188 ( 0.000 3.738 13.117) 13.639 1.382 ( -0.000 -3.279 -17.343) 17.650 1.382 ( -0.000 -3.279 17.343) 17.650 1.739 ( 0.000 1.464 -4.888) 5.103 1.739 ( 0.000 1.464 4.888) 5.103 2.123 ( 0.000 7.003 -6.725) 9.709 2.123 ( 0.000 7.003 6.725) 9.709 2.626 ( -0.000 -10.851 -3.523) 11.408 2.626 ( -0.000 -10.851 3.523) 11.408 2.782 ( -0.000 -2.875 -2.586) 3.867 2.782 ( -0.000 -2.875 2.586) 3.867 3.056 ( 0.000 0.413 -1.594) 1.646 3.056 ( 0.000 0.413 1.594) 1.646 3.242 ( 0.000 1.042 -7.901) 7.969 3.242 ( 0.000 1.042 7.901) 7.969 4.054 ( 0.000 1.573 -17.818) 17.887 4.054 ( 0.000 1.573 17.818) 17.887 4.274 ( -0.000 -8.013 -4.682) 9.280 4.274 ( -0.000 -8.013 4.682) 9.280 5.237 ( -0.000 -5.774 -15.708) 16.735 5.237 ( -0.000 -5.774 15.708) 16.735 5.890 ( 0.000 6.746 -14.577) 16.063 5.890 ( 0.000 6.746 14.577) 16.063 7.487 ( 0.000 2.103 -11.426) 11.618 7.487 ( 0.000 2.103 11.426) 11.618 11.194 ( 0.000 1.145 -5.302) 5.424 11.194 ( 0.000 1.145 5.302) 5.424 12.048 ( 0.000 3.503 -17.809) 18.151 12.048 ( 0.000 3.503 17.809) 18.151 13.854 ( -0.000 -5.774 -11.034) 12.454 13.854 ( -0.000 -5.774 11.034) 12.454 14.124 ( -0.000 -4.888 -12.765) 13.669 14.124 ( -0.000 -4.888 12.765) 13.669 17.120 ( 0.000 3.942 -2.101) 4.467 17.120 ( 0.000 3.942 2.101) 4.467 ======================= Grid point 314 (97/105) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( 2.315 -0.000 -5.849) 6.290 1.473 ( 2.315 -0.000 5.849) 6.290 1.594 ( 9.445 -0.000 -3.896) 10.216 1.594 ( 9.445 -0.000 3.896) 10.216 1.794 ( 5.115 -0.000 -3.659) 6.289 1.794 ( 5.115 -0.000 3.659) 6.289 1.944 ( -0.082 0.000 -3.306) 3.307 1.944 ( -0.082 0.000 3.306) 3.307 2.303 ( -15.084 0.000 -2.026) 15.220 2.303 ( -15.084 0.000 2.026) 15.220 2.653 ( -6.492 0.000 -2.568) 6.982 2.653 ( -6.492 0.000 2.568) 6.982 3.110 ( -1.979 0.000 -6.573) 6.864 3.110 ( -1.979 0.000 6.573) 6.864 3.277 ( 2.361 -0.000 -2.974) 3.797 3.277 ( 2.361 -0.000 2.974) 3.797 4.074 ( 1.907 -0.000 -14.517) 14.642 4.074 ( 1.907 -0.000 14.517) 14.642 4.501 ( -0.181 0.000 -4.042) 4.046 4.501 ( -0.181 0.000 4.042) 4.046 5.284 ( -2.575 0.000 -18.753) 18.929 5.284 ( -2.575 0.000 18.753) 18.929 5.746 ( 0.556 -0.000 -2.503) 2.564 5.746 ( 0.556 -0.000 2.503) 2.564 7.403 ( -0.412 0.000 -8.246) 8.256 7.403 ( -0.412 0.000 8.246) 8.256 11.236 ( 1.811 -0.000 -9.285) 9.460 11.236 ( 1.811 -0.000 9.285) 9.460 12.220 ( 8.610 -0.000 -10.639) 13.687 12.220 ( 8.610 -0.000 10.639) 13.687 13.830 ( -10.672 0.000 -7.564) 13.081 13.830 ( -10.672 0.000 7.564) 13.081 14.025 ( -1.634 0.000 -0.943) 1.887 14.025 ( -1.634 0.000 0.943) 1.887 17.049 ( 0.969 -0.000 -5.624) 5.707 17.049 ( 0.969 -0.000 5.624) 5.707 ======================= Grid point 316 (98/105) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( 2.057 4.982 -10.109) 11.456 1.439 ( 2.057 4.982 10.109) 11.456 1.693 ( 4.521 -0.474 -3.924) 6.005 1.693 ( 4.521 -0.474 3.924) 6.005 1.876 ( 4.986 -1.291 -5.910) 7.840 1.876 ( 4.986 -1.291 5.910) 7.840 1.944 ( -1.474 -0.447 -1.884) 2.434 1.944 ( -1.474 -0.447 1.884) 2.434 2.152 ( -11.304 -1.085 -5.155) 12.471 2.152 ( -11.304 -1.085 5.155) 12.471 2.602 ( -1.709 -1.006 -2.620) 3.286 2.602 ( -1.709 -1.006 2.620) 3.286 3.068 ( -4.326 0.400 -5.978) 7.390 3.068 ( -4.326 0.400 5.978) 7.390 3.319 ( 2.236 -1.408 -2.513) 3.646 3.319 ( 2.236 -1.408 2.513) 3.646 4.088 ( 1.643 0.704 -14.343) 14.454 4.088 ( 1.643 0.704 14.343) 14.454 4.432 ( -0.741 6.795 -5.766) 8.942 4.432 ( -0.741 6.795 5.766) 8.942 5.223 ( -2.372 3.447 -18.056) 18.534 5.223 ( -2.372 3.447 18.056) 18.534 5.805 ( 0.105 -5.702 -7.950) 9.784 5.805 ( 0.105 -5.702 7.950) 9.784 7.417 ( 0.148 -1.719 -10.391) 10.533 7.417 ( 0.148 -1.719 10.391) 10.533 11.254 ( 1.353 0.118 -11.233) 11.315 11.254 ( 1.353 0.118 11.233) 11.315 12.314 ( 7.998 0.734 -6.577) 10.381 12.314 ( 7.998 0.734 6.577) 10.381 13.673 ( -11.323 2.298 -16.855) 20.435 13.673 ( -11.323 2.298 16.855) 20.435 14.023 ( 0.517 -0.124 -3.270) 3.313 14.023 ( 0.517 -0.124 3.270) 3.313 17.079 ( 0.763 -2.145 -5.225) 5.700 17.079 ( 0.763 -2.145 5.225) 5.700 ======================= Grid point 318 (99/105) ======================= q-point: ( 0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( 2.629 4.477 -11.989) 13.065 1.383 ( 2.629 4.477 11.989) 13.065 1.661 ( -3.909 4.847 -2.120) 6.578 1.661 ( -3.909 4.847 2.120) 6.578 1.891 ( 0.222 0.446 -3.161) 3.200 1.891 ( 0.222 0.446 3.161) 3.200 1.984 ( 1.277 -2.289 -2.022) 3.311 1.984 ( 1.277 -2.289 2.022) 3.311 2.100 ( -5.240 -4.440 -4.343) 8.126 2.100 ( -5.240 -4.440 4.343) 8.126 2.668 ( 5.290 -3.520 -2.018) 6.667 2.668 ( 5.290 -3.520 2.018) 6.667 3.006 ( -5.392 0.132 -5.278) 7.547 3.006 ( -5.392 0.132 5.278) 7.547 3.358 ( 1.318 -0.342 -3.621) 3.868 3.358 ( 1.318 -0.342 3.621) 3.868 4.092 ( 1.146 0.495 -15.378) 15.428 4.092 ( 1.146 0.495 15.378) 15.428 4.287 ( -0.734 8.309 -5.505) 9.994 4.287 ( -0.734 8.309 5.505) 9.994 5.132 ( -1.480 4.144 -15.673) 16.279 5.132 ( -1.480 4.144 15.673) 16.279 5.911 ( -0.595 -6.384 -12.512) 14.059 5.911 ( -0.595 -6.384 12.512) 14.059 7.458 ( 0.487 -2.436 -12.693) 12.934 7.458 ( 0.487 -2.436 12.693) 12.934 11.261 ( 0.707 0.466 -12.097) 12.126 11.261 ( 0.707 0.466 12.097) 12.126 12.358 ( 4.843 3.145 -4.621) 7.396 12.358 ( 4.843 3.145 4.621) 7.396 13.537 ( -7.040 0.495 -23.252) 24.299 13.537 ( -7.040 0.495 23.252) 24.299 14.034 ( 0.774 -0.307 -4.763) 4.835 14.034 ( 0.774 -0.307 4.763) 4.835 17.129 ( 0.391 -2.732 -4.575) 5.343 17.129 ( 0.391 -2.732 4.575) 5.343 ======================= Grid point 320 (100/105) ======================= q-point: (-0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( 3.060 3.053 -12.157) 12.903 1.352 ( 3.060 3.053 12.157) 12.903 1.502 ( -5.692 6.001 -3.339) 8.920 1.502 ( -5.692 6.001 3.339) 8.920 1.857 ( -1.026 2.760 -2.014) 3.568 1.857 ( -1.026 2.760 2.014) 3.568 2.061 ( 2.080 -5.319 -3.302) 6.597 2.061 ( 2.080 -5.319 3.302) 6.597 2.166 ( -2.252 -6.844 -3.845) 8.167 2.166 ( -2.252 -6.844 3.845) 8.167 2.785 ( 6.649 -0.076 -2.407) 7.072 2.785 ( 6.649 -0.076 2.407) 7.072 2.957 ( -4.707 -2.329 -3.352) 6.231 2.957 ( -4.707 -2.329 3.352) 6.231 3.352 ( 0.018 2.001 -5.137) 5.513 3.352 ( 0.018 2.001 5.137) 5.513 4.100 ( 0.760 0.027 -15.858) 15.876 4.100 ( 0.760 0.027 15.858) 15.876 4.162 ( -0.498 5.116 -3.460) 6.197 4.162 ( -0.498 5.116 3.460) 6.197 5.067 ( -0.443 1.726 -11.587) 11.723 5.067 ( -0.443 1.726 11.587) 11.723 5.993 ( -0.673 -3.866 -14.995) 15.500 5.993 ( -0.673 -3.866 14.995) 15.500 7.502 ( 0.451 -1.871 -14.496) 14.623 7.502 ( 0.451 -1.871 14.496) 14.623 11.254 ( 0.177 0.874 -11.548) 11.582 11.254 ( 0.177 0.874 11.548) 11.582 12.315 ( 1.168 5.608 -6.397) 8.587 12.315 ( 1.168 5.608 6.397) 8.587 13.511 ( -2.168 -3.505 -25.209) 25.544 13.511 ( -2.168 -3.505 25.209) 25.544 14.048 ( 0.558 -0.354 -5.875) 5.912 14.048 ( 0.558 -0.354 5.875) 5.912 17.174 ( 0.173 -1.949 -4.133) 4.573 17.174 ( 0.173 -1.949 4.133) 4.573 ======================= Grid point 322 (101/105) ======================= q-point: (-0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 0.000 1.004 -14.917) 14.951 1.346 ( 0.000 1.004 14.917) 14.951 1.354 ( 0.000 5.914 -6.762) 8.983 1.354 ( 0.000 5.914 6.762) 8.983 1.804 ( 0.000 2.441 -3.503) 4.269 1.804 ( 0.000 2.441 3.503) 4.269 2.175 ( -0.000 -4.591 -1.603) 4.863 2.175 ( -0.000 -4.591 1.603) 4.863 2.275 ( -0.000 -8.578 -4.321) 9.605 2.275 ( -0.000 -8.578 4.321) 9.605 2.782 ( 0.000 3.216 -2.387) 4.005 2.782 ( 0.000 3.216 2.387) 4.005 2.998 ( -0.000 -3.803 -1.721) 4.174 2.998 ( -0.000 -3.803 1.721) 4.174 3.306 ( 0.000 2.706 -6.849) 7.364 3.306 ( 0.000 2.706 6.849) 7.364 4.101 ( 0.000 0.679 -17.025) 17.039 4.101 ( 0.000 0.679 17.025) 17.039 4.113 ( -0.000 -0.053 -2.138) 2.139 4.113 ( -0.000 -0.053 2.138) 2.139 5.071 ( -0.000 -2.394 -8.779) 9.099 5.071 ( -0.000 -2.394 8.779) 9.099 6.022 ( 0.000 0.047 -16.236) 16.236 6.022 ( 0.000 0.047 16.236) 16.236 7.525 ( -0.000 -0.394 -15.170) 15.175 7.525 ( -0.000 -0.394 15.170) 15.175 11.237 ( 0.000 1.190 -9.735) 9.807 11.237 ( 0.000 1.190 9.735) 9.807 12.216 ( 0.000 6.085 -10.212) 11.887 12.216 ( 0.000 6.085 10.212) 11.887 13.592 ( -0.000 -6.909 -23.355) 24.355 13.592 ( -0.000 -6.909 23.355) 24.355 14.058 ( -0.000 -0.506 -7.157) 7.174 14.058 ( -0.000 -0.506 7.157) 7.174 17.193 ( -0.000 -0.082 -3.463) 3.464 17.193 ( -0.000 -0.082 3.463) 3.464 ======================= Grid point 332 (102/105) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( 1.476 -0.000 -0.901) 1.729 1.509 ( 1.476 -0.000 0.901) 1.729 1.718 ( 1.721 -0.000 -1.890) 2.556 1.718 ( 1.721 -0.000 1.890) 2.556 1.871 ( -3.047 0.000 -2.857) 4.177 1.871 ( -3.047 0.000 2.857) 4.177 1.969 ( 2.015 -0.000 -0.031) 2.015 1.969 ( 2.015 -0.000 0.031) 2.015 2.046 ( -3.786 0.000 -6.498) 7.521 2.046 ( -3.786 0.000 6.498) 7.521 2.579 ( 0.968 -0.000 -3.170) 3.314 2.579 ( 0.968 -0.000 3.170) 3.314 3.005 ( -6.436 0.000 -4.639) 7.934 3.005 ( -6.436 0.000 4.639) 7.934 3.331 ( 1.910 -0.000 -0.233) 1.925 3.331 ( 1.910 -0.000 0.233) 1.925 4.114 ( 1.471 -0.000 -12.537) 12.623 4.114 ( 1.471 -0.000 12.537) 12.623 4.484 ( -1.024 0.000 -6.261) 6.344 4.484 ( -1.024 0.000 6.261) 6.344 5.227 ( -2.129 0.000 -18.777) 18.898 5.227 ( -2.129 0.000 18.777) 18.898 5.756 ( 0.285 -0.000 -0.197) 0.347 5.756 ( 0.285 -0.000 0.197) 0.347 7.405 ( 0.390 -0.000 -10.756) 10.763 7.405 ( 0.390 -0.000 10.756) 10.763 11.269 ( 1.003 -0.000 -13.120) 13.158 11.269 ( 1.003 -0.000 13.120) 13.158 12.413 ( 7.467 -0.000 -2.336) 7.824 12.413 ( 7.467 -0.000 2.336) 7.824 13.562 ( -10.499 0.000 -20.117) 22.692 13.562 ( -10.499 0.000 20.117) 22.692 14.028 ( 0.653 -0.000 -4.374) 4.422 14.028 ( 0.653 -0.000 4.374) 4.422 17.070 ( 0.771 -0.000 -5.895) 5.945 17.070 ( 0.771 -0.000 5.895) 5.945 ======================= Grid point 334 (103/105) ======================= q-point: ( 0.50 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( 1.609 4.017 -8.087) 9.172 1.484 ( 1.609 4.017 8.087) 9.172 1.690 ( -3.182 3.367 -1.675) 4.927 1.690 ( -3.182 3.367 1.675) 4.927 1.870 ( 0.280 -3.260 -6.160) 6.975 1.870 ( 0.280 -3.260 6.160) 6.975 1.969 ( -1.990 0.194 -7.066) 7.344 1.969 ( -1.990 0.194 7.066) 7.344 2.031 ( 0.577 0.164 -2.794) 2.858 2.031 ( 0.577 0.164 2.794) 2.858 2.655 ( 4.926 -4.685 -2.499) 7.243 2.655 ( 4.926 -4.685 2.499) 7.243 2.933 ( -6.156 -0.041 -4.823) 7.821 2.933 ( -6.156 -0.041 4.823) 7.821 3.359 ( 0.989 -1.079 -1.566) 2.144 3.359 ( 0.989 -1.079 1.566) 2.144 4.118 ( 0.772 0.990 -12.858) 12.920 4.118 ( 0.772 0.990 12.858) 12.920 4.413 ( -0.608 6.563 -6.700) 9.398 4.413 ( -0.608 6.563 6.700) 9.398 5.180 ( -1.083 2.993 -18.098) 18.375 5.180 ( -1.083 2.993 18.098) 18.375 5.805 ( -0.061 -5.019 -7.266) 8.831 5.805 ( -0.061 -5.019 7.266) 8.831 7.425 ( 0.323 -1.777 -11.972) 12.108 7.425 ( 0.323 -1.777 11.972) 12.108 11.275 ( 0.465 0.319 -13.912) 13.923 11.275 ( 0.465 0.319 13.912) 13.923 12.462 ( 4.037 2.487 -1.877) 5.100 12.462 ( 4.037 2.487 1.877) 5.100 13.464 ( -5.571 -0.080 -24.387) 25.015 13.464 ( -5.571 -0.080 24.387) 25.015 14.037 ( 0.428 -0.228 -5.164) 5.187 14.037 ( 0.428 -0.228 5.164) 5.187 17.093 ( 0.366 -1.833 -5.687) 5.987 17.093 ( 0.366 -1.833 5.687) 5.987 ======================= Grid point 336 (104/105) ======================= q-point: (-0.38 -0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( 0.000 3.708 -11.239) 11.835 1.428 ( 0.000 3.708 11.239) 11.835 1.577 ( 0.000 6.477 -2.998) 7.138 1.577 ( 0.000 6.477 2.998) 7.138 1.908 ( 0.000 3.488 -3.075) 4.650 1.908 ( 0.000 3.488 3.075) 4.650 1.966 ( -0.000 -6.069 -6.947) 9.225 1.966 ( -0.000 -6.069 6.947) 9.225 2.068 ( -0.000 -3.683 -5.124) 6.310 2.068 ( -0.000 -3.683 5.124) 6.310 2.804 ( -0.000 -7.059 -2.282) 7.418 2.804 ( -0.000 -7.059 2.282) 7.418 2.874 ( 0.000 1.447 -4.601) 4.823 2.874 ( 0.000 1.447 4.601) 4.823 3.375 ( 0.000 0.228 -3.298) 3.306 3.375 ( 0.000 0.228 3.298) 3.306 4.107 ( 0.000 0.572 -14.672) 14.683 4.107 ( 0.000 0.572 14.672) 14.683 4.277 ( 0.000 8.194 -5.686) 9.973 4.277 ( 0.000 8.194 5.686) 9.973 5.114 ( 0.000 3.751 -15.652) 16.095 5.114 ( 0.000 3.751 15.652) 16.095 5.902 ( -0.000 -5.981 -12.055) 13.457 5.902 ( -0.000 -5.981 12.055) 13.457 7.465 ( -0.000 -2.518 -13.478) 13.711 7.465 ( -0.000 -2.518 13.478) 13.711 11.269 ( 0.000 0.660 -13.348) 13.364 11.269 ( 0.000 0.660 13.348) 13.364 12.418 ( 0.000 5.031 -3.528) 6.145 12.418 ( 0.000 5.031 3.528) 6.145 13.450 ( -0.000 -1.795 -25.856) 25.918 13.450 ( -0.000 -1.795 25.856) 25.918 14.045 ( -0.000 -0.381 -5.713) 5.726 14.045 ( -0.000 -0.381 5.713) 5.726 17.135 ( -0.000 -2.583 -5.109) 5.725 17.135 ( -0.000 -2.583 5.109) 5.725 ======================= Grid point 354 (105/105) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.532 ( 0.000 -0.000 -1.772) 1.772 1.532 ( 0.000 -0.000 1.772) 1.772 1.702 ( 0.000 -0.000 -1.922) 1.922 1.702 ( 0.000 -0.000 1.922) 1.922 1.833 ( 0.000 -0.000 -6.783) 6.783 1.833 ( 0.000 -0.000 6.783) 6.783 1.958 ( 0.000 -0.000 -8.896) 8.896 1.958 ( 0.000 -0.000 8.896) 8.896 2.050 ( 0.000 -0.000 -1.480) 1.480 2.050 ( 0.000 -0.000 1.480) 1.480 2.638 ( 0.000 -0.000 -1.954) 1.954 2.638 ( 0.000 -0.000 1.954) 1.954 2.894 ( 0.000 -0.000 -5.342) 5.342 2.894 ( 0.000 -0.000 5.342) 5.342 3.354 ( 0.000 -0.000 -1.131) 1.131 3.354 ( 0.000 -0.000 1.131) 1.131 4.132 ( 0.000 -0.000 -11.685) 11.685 4.132 ( 0.000 -0.000 11.685) 11.685 4.469 ( 0.000 -0.000 -7.025) 7.025 4.469 ( 0.000 -0.000 7.025) 7.025 5.201 ( 0.000 -0.000 -18.898) 18.898 5.201 ( 0.000 -0.000 18.898) 18.898 5.759 ( 0.000 -0.000 -0.481) 0.481 5.759 ( 0.000 -0.000 0.481) 0.481 7.411 ( 0.000 -0.000 -11.618) 11.618 7.411 ( 0.000 -0.000 11.618) 11.618 11.280 ( 0.000 -0.000 -14.576) 14.576 11.280 ( 0.000 -0.000 14.576) 14.576 12.510 ( 0.000 -0.000 -2.745) 2.745 12.510 ( 0.000 -0.000 2.745) 2.745 13.428 ( 0.000 -0.000 -25.612) 25.612 13.428 ( 0.000 -0.000 25.612) 25.612 14.037 ( 0.000 -0.000 -5.185) 5.185 14.037 ( 0.000 -0.000 5.185) 5.185 17.080 ( 0.000 -0.000 -6.017) 6.017 17.080 ( 0.000 -0.000 6.017) 6.017 =================== 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 3/18432 10.0 168.142 150.773 142.477 0.000 0.000 -0.000 3/18432 20.0 31.344 26.409 35.191 0.000 0.000 -0.000 3/18432 30.0 13.689 11.490 16.333 0.000 0.000 -0.000 3/18432 40.0 8.331 6.960 10.170 0.000 0.000 -0.000 3/18432 50.0 5.916 4.928 7.373 0.000 0.000 -0.000 3/18432 60.0 4.576 3.808 5.841 0.000 0.000 -0.000 3/18432 70.0 3.732 3.109 4.901 0.000 0.000 -0.000 3/18432 80.0 3.154 2.633 4.277 0.000 0.000 -0.000 3/18432 90.0 2.736 2.290 3.836 0.000 0.000 -0.000 3/18432 100.0 2.419 2.031 3.507 0.000 0.000 -0.000 3/18432 110.0 2.170 1.829 3.251 0.000 0.000 -0.000 3/18432 120.0 1.971 1.668 3.044 0.000 0.000 -0.000 3/18432 130.0 1.807 1.535 2.870 0.000 0.000 -0.000 3/18432 140.0 1.670 1.425 2.720 0.000 0.000 -0.000 3/18432 150.0 1.554 1.331 2.589 0.000 0.000 -0.000 3/18432 160.0 1.454 1.251 2.473 0.000 0.000 -0.000 3/18432 170.0 1.367 1.182 2.367 0.000 0.000 -0.000 3/18432 180.0 1.290 1.121 2.271 0.000 0.000 -0.000 3/18432 190.0 1.223 1.067 2.183 0.000 0.000 -0.000 3/18432 200.0 1.162 1.018 2.102 0.000 0.000 -0.000 3/18432 210.0 1.108 0.975 2.027 0.000 0.000 -0.000 3/18432 220.0 1.059 0.935 1.956 0.000 0.000 -0.000 3/18432 230.0 1.015 0.899 1.891 0.000 0.000 -0.000 3/18432 240.0 0.974 0.866 1.829 0.000 0.000 -0.000 3/18432 250.0 0.936 0.836 1.771 0.000 0.000 -0.000 3/18432 260.0 0.902 0.808 1.717 0.000 0.000 -0.000 3/18432 270.0 0.870 0.782 1.666 0.000 0.000 -0.000 3/18432 280.0 0.840 0.758 1.617 0.000 0.000 -0.000 3/18432 290.0 0.813 0.735 1.571 0.000 0.000 -0.000 3/18432 300.0 0.787 0.714 1.528 0.000 0.000 -0.000 3/18432 310.0 0.763 0.694 1.487 0.000 0.000 -0.000 3/18432 320.0 0.740 0.675 1.448 0.000 0.000 -0.000 3/18432 330.0 0.719 0.657 1.410 0.000 0.000 -0.000 3/18432 340.0 0.699 0.640 1.375 0.000 0.000 -0.000 3/18432 350.0 0.680 0.624 1.341 0.000 0.000 -0.000 3/18432 360.0 0.662 0.609 1.309 0.000 0.000 -0.000 3/18432 370.0 0.645 0.594 1.278 0.000 0.000 -0.000 3/18432 380.0 0.629 0.581 1.249 0.000 0.000 -0.000 3/18432 390.0 0.613 0.568 1.221 0.000 0.000 -0.000 3/18432 400.0 0.599 0.555 1.194 0.000 0.000 -0.000 3/18432 410.0 0.585 0.543 1.168 0.000 0.000 -0.000 3/18432 420.0 0.571 0.532 1.143 0.000 0.000 -0.000 3/18432 430.0 0.559 0.521 1.119 0.000 0.000 -0.000 3/18432 440.0 0.547 0.510 1.096 0.000 0.000 -0.000 3/18432 450.0 0.535 0.500 1.074 0.000 0.000 -0.000 3/18432 460.0 0.524 0.490 1.053 0.000 0.000 -0.000 3/18432 470.0 0.513 0.481 1.033 0.000 0.000 -0.000 3/18432 480.0 0.503 0.472 1.013 0.000 0.000 -0.000 3/18432 490.0 0.493 0.463 0.995 0.000 0.000 -0.000 3/18432 500.0 0.484 0.455 0.976 0.000 0.000 -0.000 3/18432 510.0 0.474 0.447 0.959 0.000 0.000 -0.000 3/18432 520.0 0.466 0.439 0.942 0.000 0.000 -0.000 3/18432 530.0 0.457 0.431 0.925 0.000 0.000 -0.000 3/18432 540.0 0.449 0.424 0.910 0.000 0.000 -0.000 3/18432 550.0 0.441 0.417 0.894 0.000 0.000 -0.000 3/18432 560.0 0.434 0.410 0.879 0.000 0.000 -0.000 3/18432 570.0 0.426 0.404 0.865 0.000 0.000 -0.000 3/18432 580.0 0.419 0.397 0.851 0.000 0.000 -0.000 3/18432 590.0 0.412 0.391 0.838 0.000 0.000 -0.000 3/18432 600.0 0.406 0.385 0.825 0.000 0.000 -0.000 3/18432 610.0 0.399 0.379 0.812 0.000 0.000 -0.000 3/18432 620.0 0.393 0.374 0.800 0.000 0.000 -0.000 3/18432 630.0 0.387 0.368 0.788 0.000 0.000 -0.000 3/18432 640.0 0.381 0.363 0.776 0.000 0.000 -0.000 3/18432 650.0 0.375 0.358 0.765 0.000 0.000 -0.000 3/18432 660.0 0.370 0.353 0.754 0.000 0.000 -0.000 3/18432 670.0 0.365 0.348 0.743 0.000 0.000 -0.000 3/18432 680.0 0.359 0.343 0.733 0.000 0.000 -0.000 3/18432 690.0 0.354 0.339 0.723 0.000 0.000 -0.000 3/18432 700.0 0.349 0.334 0.713 0.000 0.000 -0.000 3/18432 710.0 0.345 0.330 0.703 0.000 0.000 -0.000 3/18432 720.0 0.340 0.325 0.694 0.000 0.000 -0.000 3/18432 730.0 0.335 0.321 0.685 0.000 0.000 -0.000 3/18432 740.0 0.331 0.317 0.676 0.000 0.000 -0.000 3/18432 750.0 0.327 0.313 0.668 0.000 0.000 -0.000 3/18432 760.0 0.323 0.309 0.659 0.000 0.000 -0.000 3/18432 770.0 0.318 0.306 0.651 0.000 0.000 -0.000 3/18432 780.0 0.314 0.302 0.643 0.000 0.000 -0.000 3/18432 790.0 0.311 0.298 0.635 0.000 0.000 -0.000 3/18432 800.0 0.307 0.295 0.628 0.000 0.000 -0.000 3/18432 810.0 0.303 0.291 0.620 0.000 0.000 -0.000 3/18432 820.0 0.300 0.288 0.613 0.000 0.000 -0.000 3/18432 830.0 0.296 0.285 0.606 0.000 0.000 -0.000 3/18432 840.0 0.293 0.282 0.599 0.000 0.000 -0.000 3/18432 850.0 0.289 0.279 0.592 0.000 0.000 -0.000 3/18432 860.0 0.286 0.275 0.586 0.000 0.000 -0.000 3/18432 870.0 0.283 0.272 0.579 0.000 0.000 -0.000 3/18432 880.0 0.280 0.270 0.573 0.000 0.000 -0.000 3/18432 890.0 0.276 0.267 0.567 0.000 0.000 -0.000 3/18432 900.0 0.273 0.264 0.560 0.000 0.000 -0.000 3/18432 910.0 0.271 0.261 0.555 0.000 0.000 -0.000 3/18432 920.0 0.268 0.258 0.549 0.000 0.000 -0.000 3/18432 930.0 0.265 0.256 0.543 0.000 0.000 -0.000 3/18432 940.0 0.262 0.253 0.537 0.000 0.000 -0.000 3/18432 950.0 0.259 0.251 0.532 0.000 0.000 -0.000 3/18432 960.0 0.257 0.248 0.527 0.000 0.000 -0.000 3/18432 970.0 0.254 0.246 0.521 0.000 0.000 -0.000 3/18432 980.0 0.252 0.243 0.516 0.000 0.000 -0.000 3/18432 990.0 0.249 0.241 0.511 0.000 0.000 -0.000 3/18432 1000.0 0.247 0.239 0.506 0.000 0.000 -0.000 3/18432 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:57:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|