----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:39:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/m (11) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.854096180007651 0.000000000000000 0.000000000000000 b 0.000000000000000 6.990709700000000 0.000000000000000 c -3.006550703558159 0.000000000000000 8.657014508231549 Atomic positions (fractional): *1 Si 0.30102501933087 0.25000000000000 0.21437188698919 28.085 2 Si 0.69897498066913 0.75000000000000 0.78562811301081 28.085 *3 Se 0.51349431762638 0.99280496095644 0.27652339225824 78.960 4 Se 0.48650568237362 0.49280496095644 0.72347660774176 78.960 *5 Se 0.85463685734936 0.75000000000000 0.04816703058711 78.960 6 Se 0.14536314265065 0.25000000000000 0.95183296941289 78.960 *7 Se 0.90950105398387 0.75000000000000 0.63798943845081 78.960 8 Se 0.09049894601613 0.25000000000000 0.36201056154919 78.960 9 Se 0.51349431762638 0.50719503904356 0.27652339225824 78.960 10 Se 0.48650568237362 0.00719503904356 0.72347660774176 78.960 *11 Ba 0.79159440559881 0.25000000000000 0.57980835425516 137.327 12 Ba 0.20840559440119 0.75000000000000 0.42019164574484 137.327 *13 Ba 0.71079288696338 0.25000000000000 0.04269947614084 137.327 14 Ba 0.28920711303662 0.75000000000000 0.95730052385916 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.854096180007651 0.000000000000000 0.000000000000000 b 0.000000000000000 6.990709700000000 0.000000000000000 c -3.006550703558159 0.000000000000000 8.657014508231549 Atomic positions (fractional): *1 Si 0.30102501933087 0.25000000000000 0.21437188698919 28.085 > 1 2 Si 0.69897498066913 0.75000000000000 0.78562811301081 28.085 > 2 *3 Se 0.51349431762638 0.99280496095644 0.27652339225824 78.960 > 3 4 Se 0.48650568237362 0.49280496095644 0.72347660774176 78.960 > 4 *5 Se 0.85463685734936 0.75000000000000 0.04816703058711 78.960 > 5 6 Se 0.14536314265065 0.25000000000000 0.95183296941289 78.960 > 6 *7 Se 0.90950105398387 0.75000000000000 0.63798943845081 78.960 > 7 8 Se 0.09049894601613 0.25000000000000 0.36201056154919 78.960 > 8 9 Se 0.51349431762638 0.50719503904356 0.27652339225824 78.960 > 9 10 Se 0.48650568237362 0.00719503904356 0.72347660774176 78.960 > 10 *11 Ba 0.79159440559881 0.25000000000000 0.57980835425516 137.327 > 11 12 Ba 0.20840559440119 0.75000000000000 0.42019164574484 137.327 > 12 *13 Ba 0.71079288696338 0.25000000000000 0.04269947614084 137.327 > 13 14 Ba 0.28920711303662 0.75000000000000 0.95730052385916 137.327 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.708192360015302 0.000000000000000 0.000000000000000 b 0.000000000000000 13.981419400000000 0.000000000000000 c -6.013101407116318 0.000000000000000 17.314029016463099 Atomic positions (fractional): *1 Si 0.15051250966543 0.12500000000000 0.10718594349459 28.085 > 1 2 Si 0.65051250966543 0.12500000000000 0.10718594349459 28.085 > 1 3 Si 0.15051250966543 0.62500000000000 0.10718594349459 28.085 > 1 4 Si 0.65051250966543 0.62500000000000 0.10718594349459 28.085 > 1 5 Si 0.15051250966543 0.12500000000000 0.60718594349459 28.085 > 1 6 Si 0.65051250966543 0.12500000000000 0.60718594349459 28.085 > 1 7 Si 0.15051250966543 0.62500000000000 0.60718594349459 28.085 > 1 8 Si 0.65051250966543 0.62500000000000 0.60718594349459 28.085 > 1 9 Si 0.34948749033457 0.37500000000000 0.39281405650541 28.085 > 2 10 Si 0.84948749033457 0.37500000000000 0.39281405650541 28.085 > 2 11 Si 0.34948749033457 0.87500000000000 0.39281405650541 28.085 > 2 12 Si 0.84948749033457 0.87500000000000 0.39281405650541 28.085 > 2 13 Si 0.34948749033457 0.37500000000000 0.89281405650541 28.085 > 2 14 Si 0.84948749033457 0.37500000000000 0.89281405650541 28.085 > 2 15 Si 0.34948749033457 0.87500000000000 0.89281405650541 28.085 > 2 16 Si 0.84948749033457 0.87500000000000 0.89281405650541 28.085 > 2 *17 Se 0.25674715881319 0.49640248047822 0.13826169612912 78.960 > 3 18 Se 0.75674715881319 0.49640248047822 0.13826169612912 78.960 > 3 19 Se 0.25674715881319 0.99640248047822 0.13826169612912 78.960 > 3 20 Se 0.75674715881319 0.99640248047822 0.13826169612912 78.960 > 3 21 Se 0.25674715881319 0.49640248047822 0.63826169612912 78.960 > 3 22 Se 0.75674715881319 0.49640248047822 0.63826169612912 78.960 > 3 23 Se 0.25674715881319 0.99640248047822 0.63826169612912 78.960 > 3 24 Se 0.75674715881319 0.99640248047822 0.63826169612912 78.960 > 3 25 Se 0.24325284118681 0.24640248047822 0.36173830387088 78.960 > 4 26 Se 0.74325284118681 0.24640248047822 0.36173830387088 78.960 > 4 27 Se 0.24325284118681 0.74640248047822 0.36173830387088 78.960 > 4 28 Se 0.74325284118681 0.74640248047822 0.36173830387088 78.960 > 4 29 Se 0.24325284118681 0.24640248047822 0.86173830387088 78.960 > 4 30 Se 0.74325284118681 0.24640248047822 0.86173830387088 78.960 > 4 31 Se 0.24325284118681 0.74640248047822 0.86173830387088 78.960 > 4 32 Se 0.74325284118681 0.74640248047822 0.86173830387088 78.960 > 4 *33 Se 0.42731842867468 0.37500000000000 0.02408351529356 78.960 > 5 34 Se 0.92731842867468 0.37500000000000 0.02408351529356 78.960 > 5 35 Se 0.42731842867468 0.87500000000000 0.02408351529356 78.960 > 5 36 Se 0.92731842867468 0.87500000000000 0.02408351529356 78.960 > 5 37 Se 0.42731842867468 0.37500000000000 0.52408351529356 78.960 > 5 38 Se 0.92731842867468 0.37500000000000 0.52408351529356 78.960 > 5 39 Se 0.42731842867468 0.87500000000000 0.52408351529356 78.960 > 5 40 Se 0.92731842867468 0.87500000000000 0.52408351529356 78.960 > 5 41 Se 0.07268157132532 0.12500000000000 0.47591648470644 78.960 > 6 42 Se 0.57268157132532 0.12500000000000 0.47591648470644 78.960 > 6 43 Se 0.07268157132532 0.62500000000000 0.47591648470644 78.960 > 6 44 Se 0.57268157132532 0.62500000000000 0.47591648470644 78.960 > 6 45 Se 0.07268157132532 0.12500000000000 0.97591648470644 78.960 > 6 46 Se 0.57268157132532 0.12500000000000 0.97591648470644 78.960 > 6 47 Se 0.07268157132532 0.62500000000000 0.97591648470644 78.960 > 6 48 Se 0.57268157132532 0.62500000000000 0.97591648470644 78.960 > 6 *49 Se 0.45475052699193 0.37500000000000 0.31899471922541 78.960 > 7 50 Se 0.95475052699193 0.37500000000000 0.31899471922541 78.960 > 7 51 Se 0.45475052699193 0.87500000000000 0.31899471922541 78.960 > 7 52 Se 0.95475052699193 0.87500000000000 0.31899471922541 78.960 > 7 53 Se 0.45475052699193 0.37500000000000 0.81899471922541 78.960 > 7 54 Se 0.95475052699193 0.37500000000000 0.81899471922541 78.960 > 7 55 Se 0.45475052699193 0.87500000000000 0.81899471922541 78.960 > 7 56 Se 0.95475052699193 0.87500000000000 0.81899471922541 78.960 > 7 57 Se 0.04524947300807 0.12500000000000 0.18100528077459 78.960 > 8 58 Se 0.54524947300807 0.12500000000000 0.18100528077459 78.960 > 8 59 Se 0.04524947300807 0.62500000000000 0.18100528077459 78.960 > 8 60 Se 0.54524947300807 0.62500000000000 0.18100528077459 78.960 > 8 61 Se 0.04524947300807 0.12500000000000 0.68100528077459 78.960 > 8 62 Se 0.54524947300807 0.12500000000000 0.68100528077459 78.960 > 8 63 Se 0.04524947300807 0.62500000000000 0.68100528077459 78.960 > 8 64 Se 0.54524947300807 0.62500000000000 0.68100528077459 78.960 > 8 65 Se 0.25674715881319 0.25359751952178 0.13826169612912 78.960 > 9 66 Se 0.75674715881319 0.25359751952178 0.13826169612912 78.960 > 9 67 Se 0.25674715881319 0.75359751952178 0.13826169612912 78.960 > 9 68 Se 0.75674715881319 0.75359751952178 0.13826169612912 78.960 > 9 69 Se 0.25674715881319 0.25359751952178 0.63826169612912 78.960 > 9 70 Se 0.75674715881319 0.25359751952178 0.63826169612912 78.960 > 9 71 Se 0.25674715881319 0.75359751952178 0.63826169612912 78.960 > 9 72 Se 0.75674715881319 0.75359751952178 0.63826169612912 78.960 > 9 73 Se 0.24325284118681 0.00359751952178 0.36173830387088 78.960 > 10 74 Se 0.74325284118681 0.00359751952178 0.36173830387088 78.960 > 10 75 Se 0.24325284118681 0.50359751952178 0.36173830387088 78.960 > 10 76 Se 0.74325284118681 0.50359751952178 0.36173830387088 78.960 > 10 77 Se 0.24325284118681 0.00359751952178 0.86173830387088 78.960 > 10 78 Se 0.74325284118681 0.00359751952178 0.86173830387088 78.960 > 10 79 Se 0.24325284118681 0.50359751952178 0.86173830387088 78.960 > 10 80 Se 0.74325284118681 0.50359751952178 0.86173830387088 78.960 > 10 *81 Ba 0.39579720279941 0.12500000000000 0.28990417712758 137.327 > 11 82 Ba 0.89579720279941 0.12500000000000 0.28990417712758 137.327 > 11 83 Ba 0.39579720279941 0.62500000000000 0.28990417712758 137.327 > 11 84 Ba 0.89579720279941 0.62500000000000 0.28990417712758 137.327 > 11 85 Ba 0.39579720279941 0.12500000000000 0.78990417712758 137.327 > 11 86 Ba 0.89579720279941 0.12500000000000 0.78990417712758 137.327 > 11 87 Ba 0.39579720279941 0.62500000000000 0.78990417712758 137.327 > 11 88 Ba 0.89579720279941 0.62500000000000 0.78990417712758 137.327 > 11 89 Ba 0.10420279720059 0.37500000000000 0.21009582287242 137.327 > 12 90 Ba 0.60420279720059 0.37500000000000 0.21009582287242 137.327 > 12 91 Ba 0.10420279720059 0.87500000000000 0.21009582287242 137.327 > 12 92 Ba 0.60420279720059 0.87500000000000 0.21009582287242 137.327 > 12 93 Ba 0.10420279720059 0.37500000000000 0.71009582287242 137.327 > 12 94 Ba 0.60420279720059 0.37500000000000 0.71009582287242 137.327 > 12 95 Ba 0.10420279720059 0.87500000000000 0.71009582287242 137.327 > 12 96 Ba 0.60420279720059 0.87500000000000 0.71009582287242 137.327 > 12 *97 Ba 0.35539644348169 0.12500000000000 0.02134973807042 137.327 > 13 98 Ba 0.85539644348169 0.12500000000000 0.02134973807042 137.327 > 13 99 Ba 0.35539644348169 0.62500000000000 0.02134973807042 137.327 > 13 100 Ba 0.85539644348169 0.62500000000000 0.02134973807042 137.327 > 13 101 Ba 0.35539644348169 0.12500000000000 0.52134973807042 137.327 > 13 102 Ba 0.85539644348169 0.12500000000000 0.52134973807042 137.327 > 13 103 Ba 0.35539644348169 0.62500000000000 0.52134973807042 137.327 > 13 104 Ba 0.85539644348169 0.62500000000000 0.52134973807042 137.327 > 13 105 Ba 0.14460355651831 0.37500000000000 0.47865026192958 137.327 > 14 106 Ba 0.64460355651831 0.37500000000000 0.47865026192958 137.327 > 14 107 Ba 0.14460355651831 0.87500000000000 0.47865026192958 137.327 > 14 108 Ba 0.64460355651831 0.87500000000000 0.47865026192958 137.327 > 14 109 Ba 0.14460355651831 0.37500000000000 0.97865026192958 137.327 > 14 110 Ba 0.64460355651831 0.37500000000000 0.97865026192958 137.327 > 14 111 Ba 0.14460355651831 0.87500000000000 0.97865026192958 137.327 > 14 112 Ba 0.64460355651831 0.87500000000000 0.97865026192958 137.327 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.8621944 0.0000000 -0.1173336 0.0000000 6.5543946 0.0000000 -0.1173356 0.0000000 5.9987695 -------------------------- Born effective charges -------------------------- 1 Si 2.3153171 0.0000000 -0.2775970 0.0000000 2.2090993 0.0000000 -0.2398501 0.0000000 2.5283057 2 Si 2.3153171 0.0000000 -0.2775970 0.0000000 2.2090993 0.0000000 -0.2398501 0.0000000 2.5283057 3 Se -1.7046386 0.1007983 -0.0177700 0.1809438 -2.3145488 0.1569963 0.0244183 0.0217453 -1.6669639 4 Se -1.7046386 -0.1007983 -0.0177700 -0.1809438 -2.3145488 -0.1569963 0.0244183 -0.0217453 -1.6669639 5 Se -1.7674931 0.0000000 -0.2945344 0.0000000 -1.4736697 0.0000000 -0.3945864 0.0000000 -2.7478221 6 Se -1.7674931 0.0000000 -0.2945344 0.0000000 -1.4736697 0.0000000 -0.3945864 0.0000000 -2.7478221 7 Se -2.5571157 0.0000000 0.7811180 0.0000000 -1.5616889 0.0000000 0.7752090 0.0000000 -2.0569998 8 Se -2.5571157 0.0000000 0.7811180 0.0000000 -1.5616889 0.0000000 0.7752090 0.0000000 -2.0569998 9 Se -1.7046386 -0.1007983 -0.0177700 -0.1809438 -2.3145488 -0.1569963 0.0244183 -0.0217453 -1.6669639 10 Se -1.7046386 0.1007983 -0.0177700 0.1809438 -2.3145488 0.1569963 0.0244183 0.0217453 -1.6669639 11 Ba 2.6491616 0.0000000 0.0453505 0.0000000 2.8565781 0.0000000 -0.1638976 0.0000000 3.3434083 12 Ba 2.6491616 0.0000000 0.0453505 0.0000000 2.8565781 0.0000000 -0.1638976 0.0000000 3.3434083 13 Ba 2.7694072 0.0000000 -0.2187972 0.0000000 2.5987789 0.0000000 -0.0257115 0.0000000 2.2670357 14 Ba 2.7694072 0.0000000 -0.2187972 0.0000000 2.5987789 0.0000000 -0.0257115 0.0000000 2.2670357 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 7476/7476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1940 Number of blocks in projector: 1940 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: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 288 Use standard eigh solver. Tree of FC basis block matrices: - (1940, 1907), data: False |-- (288, 282), data: True |-- (288, 282), data: True |-- (288, 282), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 481), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 480 - Time: 3.169 Solver_block: 200 / 480 - Time: 3.187 Solver_block: 300 / 480 - Time: 3.188 Solver_block: 400 / 480 - Time: 3.184 Solver_block: 480 / 480 - Time: 2.576 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 15.355 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 7476/7476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1940 Number of blocks in projector: 1940 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: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 288 Use standard eigh solver. Tree of FC basis block matrices: - (1940, 1907), data: False |-- (288, 282), data: True |-- (288, 282), data: True |-- (288, 282), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 481), 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 00:39:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:39:40]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/m (11) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.854096180007651 0.000000000000000 0.000000000000000 b 0.000000000000000 6.990709700000000 0.000000000000000 c -3.006550703558159 0.000000000000000 8.657014508231549 Atomic positions (fractional): 1 Si 0.30102501933087 0.25000000000000 0.21437188698919 28.085 2 Si 0.69897498066913 0.75000000000000 0.78562811301081 28.085 3 Se 0.51349431762638 0.99280496095644 0.27652339225824 78.960 4 Se 0.48650568237362 0.49280496095644 0.72347660774176 78.960 5 Se 0.85463685734936 0.75000000000000 0.04816703058711 78.960 6 Se 0.14536314265065 0.25000000000000 0.95183296941289 78.960 7 Se 0.90950105398387 0.75000000000000 0.63798943845081 78.960 8 Se 0.09049894601613 0.25000000000000 0.36201056154919 78.960 9 Se 0.51349431762638 0.50719503904356 0.27652339225824 78.960 10 Se 0.48650568237362 0.00719503904356 0.72347660774176 78.960 11 Ba 0.79159440559881 0.25000000000000 0.57980835425516 137.327 12 Ba 0.20840559440119 0.75000000000000 0.42019164574484 137.327 13 Ba 0.71079288696338 0.25000000000000 0.04269947614084 137.327 14 Ba 0.28920711303662 0.75000000000000 0.95730052385916 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.708192360015302 0.000000000000000 0.000000000000000 b 0.000000000000000 13.981419400000000 0.000000000000000 c -6.013101407116318 0.000000000000000 17.314029016463099 Atomic positions (fractional): 1 Si 0.15051250966543 0.12500000000000 0.10718594349459 28.085 > 1 2 Si 0.65051250966543 0.12500000000000 0.10718594349459 28.085 > 1 3 Si 0.15051250966543 0.62500000000000 0.10718594349459 28.085 > 1 4 Si 0.65051250966543 0.62500000000000 0.10718594349459 28.085 > 1 5 Si 0.15051250966543 0.12500000000000 0.60718594349459 28.085 > 1 6 Si 0.65051250966543 0.12500000000000 0.60718594349459 28.085 > 1 7 Si 0.15051250966543 0.62500000000000 0.60718594349459 28.085 > 1 8 Si 0.65051250966543 0.62500000000000 0.60718594349459 28.085 > 1 9 Si 0.34948749033457 0.37500000000000 0.39281405650541 28.085 > 9 10 Si 0.84948749033457 0.37500000000000 0.39281405650541 28.085 > 9 11 Si 0.34948749033457 0.87500000000000 0.39281405650541 28.085 > 9 12 Si 0.84948749033457 0.87500000000000 0.39281405650541 28.085 > 9 13 Si 0.34948749033457 0.37500000000000 0.89281405650541 28.085 > 9 14 Si 0.84948749033457 0.37500000000000 0.89281405650541 28.085 > 9 15 Si 0.34948749033457 0.87500000000000 0.89281405650541 28.085 > 9 16 Si 0.84948749033457 0.87500000000000 0.89281405650541 28.085 > 9 17 Se 0.25674715881319 0.49640248047822 0.13826169612912 78.960 > 17 18 Se 0.75674715881319 0.49640248047822 0.13826169612912 78.960 > 17 19 Se 0.25674715881319 0.99640248047822 0.13826169612912 78.960 > 17 20 Se 0.75674715881319 0.99640248047822 0.13826169612912 78.960 > 17 21 Se 0.25674715881319 0.49640248047822 0.63826169612912 78.960 > 17 22 Se 0.75674715881319 0.49640248047822 0.63826169612912 78.960 > 17 23 Se 0.25674715881319 0.99640248047822 0.63826169612912 78.960 > 17 24 Se 0.75674715881319 0.99640248047822 0.63826169612912 78.960 > 17 25 Se 0.24325284118681 0.24640248047822 0.36173830387088 78.960 > 25 26 Se 0.74325284118681 0.24640248047822 0.36173830387088 78.960 > 25 27 Se 0.24325284118681 0.74640248047822 0.36173830387088 78.960 > 25 28 Se 0.74325284118681 0.74640248047822 0.36173830387088 78.960 > 25 29 Se 0.24325284118681 0.24640248047822 0.86173830387088 78.960 > 25 30 Se 0.74325284118681 0.24640248047822 0.86173830387088 78.960 > 25 31 Se 0.24325284118681 0.74640248047822 0.86173830387088 78.960 > 25 32 Se 0.74325284118681 0.74640248047822 0.86173830387088 78.960 > 25 33 Se 0.42731842867468 0.37500000000000 0.02408351529356 78.960 > 33 34 Se 0.92731842867468 0.37500000000000 0.02408351529356 78.960 > 33 35 Se 0.42731842867468 0.87500000000000 0.02408351529356 78.960 > 33 36 Se 0.92731842867468 0.87500000000000 0.02408351529356 78.960 > 33 37 Se 0.42731842867468 0.37500000000000 0.52408351529356 78.960 > 33 38 Se 0.92731842867468 0.37500000000000 0.52408351529356 78.960 > 33 39 Se 0.42731842867468 0.87500000000000 0.52408351529356 78.960 > 33 40 Se 0.92731842867468 0.87500000000000 0.52408351529356 78.960 > 33 41 Se 0.07268157132532 0.12500000000000 0.47591648470644 78.960 > 41 42 Se 0.57268157132532 0.12500000000000 0.47591648470644 78.960 > 41 43 Se 0.07268157132532 0.62500000000000 0.47591648470644 78.960 > 41 44 Se 0.57268157132532 0.62500000000000 0.47591648470644 78.960 > 41 45 Se 0.07268157132532 0.12500000000000 0.97591648470644 78.960 > 41 46 Se 0.57268157132532 0.12500000000000 0.97591648470644 78.960 > 41 47 Se 0.07268157132532 0.62500000000000 0.97591648470644 78.960 > 41 48 Se 0.57268157132532 0.62500000000000 0.97591648470644 78.960 > 41 49 Se 0.45475052699193 0.37500000000000 0.31899471922541 78.960 > 49 50 Se 0.95475052699193 0.37500000000000 0.31899471922541 78.960 > 49 51 Se 0.45475052699193 0.87500000000000 0.31899471922541 78.960 > 49 52 Se 0.95475052699193 0.87500000000000 0.31899471922541 78.960 > 49 53 Se 0.45475052699193 0.37500000000000 0.81899471922541 78.960 > 49 54 Se 0.95475052699193 0.37500000000000 0.81899471922541 78.960 > 49 55 Se 0.45475052699193 0.87500000000000 0.81899471922541 78.960 > 49 56 Se 0.95475052699193 0.87500000000000 0.81899471922541 78.960 > 49 57 Se 0.04524947300807 0.12500000000000 0.18100528077459 78.960 > 57 58 Se 0.54524947300807 0.12500000000000 0.18100528077459 78.960 > 57 59 Se 0.04524947300807 0.62500000000000 0.18100528077459 78.960 > 57 60 Se 0.54524947300807 0.62500000000000 0.18100528077459 78.960 > 57 61 Se 0.04524947300807 0.12500000000000 0.68100528077459 78.960 > 57 62 Se 0.54524947300807 0.12500000000000 0.68100528077459 78.960 > 57 63 Se 0.04524947300807 0.62500000000000 0.68100528077459 78.960 > 57 64 Se 0.54524947300807 0.62500000000000 0.68100528077459 78.960 > 57 65 Se 0.25674715881319 0.25359751952178 0.13826169612912 78.960 > 65 66 Se 0.75674715881319 0.25359751952178 0.13826169612912 78.960 > 65 67 Se 0.25674715881319 0.75359751952178 0.13826169612912 78.960 > 65 68 Se 0.75674715881319 0.75359751952178 0.13826169612912 78.960 > 65 69 Se 0.25674715881319 0.25359751952178 0.63826169612912 78.960 > 65 70 Se 0.75674715881319 0.25359751952178 0.63826169612912 78.960 > 65 71 Se 0.25674715881319 0.75359751952178 0.63826169612912 78.960 > 65 72 Se 0.75674715881319 0.75359751952178 0.63826169612912 78.960 > 65 73 Se 0.24325284118681 0.00359751952178 0.36173830387088 78.960 > 73 74 Se 0.74325284118681 0.00359751952178 0.36173830387088 78.960 > 73 75 Se 0.24325284118681 0.50359751952178 0.36173830387088 78.960 > 73 76 Se 0.74325284118681 0.50359751952178 0.36173830387088 78.960 > 73 77 Se 0.24325284118681 0.00359751952178 0.86173830387088 78.960 > 73 78 Se 0.74325284118681 0.00359751952178 0.86173830387088 78.960 > 73 79 Se 0.24325284118681 0.50359751952178 0.86173830387088 78.960 > 73 80 Se 0.74325284118681 0.50359751952178 0.86173830387088 78.960 > 73 81 Ba 0.39579720279941 0.12500000000000 0.28990417712758 137.327 > 81 82 Ba 0.89579720279941 0.12500000000000 0.28990417712758 137.327 > 81 83 Ba 0.39579720279941 0.62500000000000 0.28990417712758 137.327 > 81 84 Ba 0.89579720279941 0.62500000000000 0.28990417712758 137.327 > 81 85 Ba 0.39579720279941 0.12500000000000 0.78990417712758 137.327 > 81 86 Ba 0.89579720279941 0.12500000000000 0.78990417712758 137.327 > 81 87 Ba 0.39579720279941 0.62500000000000 0.78990417712758 137.327 > 81 88 Ba 0.89579720279941 0.62500000000000 0.78990417712758 137.327 > 81 89 Ba 0.10420279720059 0.37500000000000 0.21009582287242 137.327 > 89 90 Ba 0.60420279720059 0.37500000000000 0.21009582287242 137.327 > 89 91 Ba 0.10420279720059 0.87500000000000 0.21009582287242 137.327 > 89 92 Ba 0.60420279720059 0.87500000000000 0.21009582287242 137.327 > 89 93 Ba 0.10420279720059 0.37500000000000 0.71009582287242 137.327 > 89 94 Ba 0.60420279720059 0.37500000000000 0.71009582287242 137.327 > 89 95 Ba 0.10420279720059 0.87500000000000 0.71009582287242 137.327 > 89 96 Ba 0.60420279720059 0.87500000000000 0.71009582287242 137.327 > 89 97 Ba 0.35539644348169 0.12500000000000 0.02134973807042 137.327 > 97 98 Ba 0.85539644348169 0.12500000000000 0.02134973807042 137.327 > 97 99 Ba 0.35539644348169 0.62500000000000 0.02134973807042 137.327 > 97 100 Ba 0.85539644348169 0.62500000000000 0.02134973807042 137.327 > 97 101 Ba 0.35539644348169 0.12500000000000 0.52134973807042 137.327 > 97 102 Ba 0.85539644348169 0.12500000000000 0.52134973807042 137.327 > 97 103 Ba 0.35539644348169 0.62500000000000 0.52134973807042 137.327 > 97 104 Ba 0.85539644348169 0.62500000000000 0.52134973807042 137.327 > 97 105 Ba 0.14460355651831 0.37500000000000 0.47865026192958 137.327 > 105 106 Ba 0.64460355651831 0.37500000000000 0.47865026192958 137.327 > 105 107 Ba 0.14460355651831 0.87500000000000 0.47865026192958 137.327 > 105 108 Ba 0.64460355651831 0.87500000000000 0.47865026192958 137.327 > 105 109 Ba 0.14460355651831 0.37500000000000 0.97865026192958 137.327 > 105 110 Ba 0.64460355651831 0.37500000000000 0.97865026192958 137.327 > 105 111 Ba 0.14460355651831 0.87500000000000 0.97865026192958 137.327 > 105 112 Ba 0.64460355651831 0.87500000000000 0.97865026192958 137.327 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.8621944 0.0000000 -0.1173336 0.0000000 6.5543946 0.0000000 -0.1173356 0.0000000 5.9987695 -------------------------- Born effective charges -------------------------- 1 Si 2.3153171 0.0000000 -0.2775970 0.0000000 2.2090993 0.0000000 -0.2398501 0.0000000 2.5283057 2 Si 2.3153171 0.0000000 -0.2775970 0.0000000 2.2090993 0.0000000 -0.2398501 0.0000000 2.5283057 3 Se -1.7046386 0.1007983 -0.0177700 0.1809438 -2.3145488 0.1569963 0.0244183 0.0217453 -1.6669639 4 Se -1.7046386 -0.1007983 -0.0177700 -0.1809438 -2.3145488 -0.1569963 0.0244183 -0.0217453 -1.6669639 5 Se -1.7674931 0.0000000 -0.2945344 0.0000000 -1.4736697 0.0000000 -0.3945864 0.0000000 -2.7478221 6 Se -1.7674931 0.0000000 -0.2945344 0.0000000 -1.4736697 0.0000000 -0.3945864 0.0000000 -2.7478221 7 Se -2.5571157 0.0000000 0.7811180 0.0000000 -1.5616889 0.0000000 0.7752090 0.0000000 -2.0569998 8 Se -2.5571157 0.0000000 0.7811180 0.0000000 -1.5616889 0.0000000 0.7752090 0.0000000 -2.0569998 9 Se -1.7046386 -0.1007983 -0.0177700 -0.1809438 -2.3145488 -0.1569963 0.0244183 -0.0217453 -1.6669639 10 Se -1.7046386 0.1007983 -0.0177700 0.1809438 -2.3145488 0.1569963 0.0244183 0.0217453 -1.6669639 11 Ba 2.6491616 0.0000000 0.0453505 0.0000000 2.8565781 0.0000000 -0.1638976 0.0000000 3.3434083 12 Ba 2.6491616 0.0000000 0.0453505 0.0000000 2.8565781 0.0000000 -0.1638976 0.0000000 3.3434083 13 Ba 2.7694072 0.0000000 -0.2187972 0.0000000 2.5987789 0.0000000 -0.0257115 0.0000000 2.2670357 14 Ba 2.7694072 0.0000000 -0.2187972 0.0000000 2.5987789 0.0000000 -0.0257115 0.0000000 2.2670357 ---------------------------------------------------------------------------- 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] [-0.0033 0.0000 0.0094] [ 0.0033 0.0000 -0.0094] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0033 0.0000 0.0094] [ 0.0033 0.0000 -0.0094] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0033 0.0000 0.0094] [ 0.0033 0.0000 -0.0094] 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] [-0.0033 0.0000 0.0094] [ 0.0033 0.0000 -0.0094] 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] [-0.0033 0.0000 0.0094] [ 0.0033 0.0000 -0.0094] Computing fc3[ 97, 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] [-0.0033 0.0000 0.0094] [ 0.0033 0.0000 -0.0094] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000006 (yzy) -0.00000006 (yzy) -0.00000006 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000002 (xz) 0.00000002 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:40:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:40:01]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/m (11) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.854096180007651 0.000000000000000 0.000000000000000 b 0.000000000000000 6.990709700000000 0.000000000000000 c -3.006550703558159 0.000000000000000 8.657014508231549 Atomic positions (fractional): 1 Si 0.30102501933087 0.25000000000000 0.21437188698919 28.085 2 Si 0.69897498066913 0.75000000000000 0.78562811301081 28.085 3 Se 0.51349431762638 0.99280496095644 0.27652339225824 78.960 4 Se 0.48650568237362 0.49280496095644 0.72347660774176 78.960 5 Se 0.85463685734936 0.75000000000000 0.04816703058711 78.960 6 Se 0.14536314265065 0.25000000000000 0.95183296941289 78.960 7 Se 0.90950105398387 0.75000000000000 0.63798943845081 78.960 8 Se 0.09049894601613 0.25000000000000 0.36201056154919 78.960 9 Se 0.51349431762638 0.50719503904356 0.27652339225824 78.960 10 Se 0.48650568237362 0.00719503904356 0.72347660774176 78.960 11 Ba 0.79159440559881 0.25000000000000 0.57980835425516 137.327 12 Ba 0.20840559440119 0.75000000000000 0.42019164574484 137.327 13 Ba 0.71079288696338 0.25000000000000 0.04269947614084 137.327 14 Ba 0.28920711303662 0.75000000000000 0.95730052385916 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.708192360015302 0.000000000000000 0.000000000000000 b 0.000000000000000 13.981419400000000 0.000000000000000 c -6.013101407116318 0.000000000000000 17.314029016463099 Atomic positions (fractional): 1 Si 0.15051250966543 0.12500000000000 0.10718594349459 28.085 > 1 2 Si 0.65051250966543 0.12500000000000 0.10718594349459 28.085 > 1 3 Si 0.15051250966543 0.62500000000000 0.10718594349459 28.085 > 1 4 Si 0.65051250966543 0.62500000000000 0.10718594349459 28.085 > 1 5 Si 0.15051250966543 0.12500000000000 0.60718594349459 28.085 > 1 6 Si 0.65051250966543 0.12500000000000 0.60718594349459 28.085 > 1 7 Si 0.15051250966543 0.62500000000000 0.60718594349459 28.085 > 1 8 Si 0.65051250966543 0.62500000000000 0.60718594349459 28.085 > 1 9 Si 0.34948749033457 0.37500000000000 0.39281405650541 28.085 > 9 10 Si 0.84948749033457 0.37500000000000 0.39281405650541 28.085 > 9 11 Si 0.34948749033457 0.87500000000000 0.39281405650541 28.085 > 9 12 Si 0.84948749033457 0.87500000000000 0.39281405650541 28.085 > 9 13 Si 0.34948749033457 0.37500000000000 0.89281405650541 28.085 > 9 14 Si 0.84948749033457 0.37500000000000 0.89281405650541 28.085 > 9 15 Si 0.34948749033457 0.87500000000000 0.89281405650541 28.085 > 9 16 Si 0.84948749033457 0.87500000000000 0.89281405650541 28.085 > 9 17 Se 0.25674715881319 0.49640248047822 0.13826169612912 78.960 > 17 18 Se 0.75674715881319 0.49640248047822 0.13826169612912 78.960 > 17 19 Se 0.25674715881319 0.99640248047822 0.13826169612912 78.960 > 17 20 Se 0.75674715881319 0.99640248047822 0.13826169612912 78.960 > 17 21 Se 0.25674715881319 0.49640248047822 0.63826169612912 78.960 > 17 22 Se 0.75674715881319 0.49640248047822 0.63826169612912 78.960 > 17 23 Se 0.25674715881319 0.99640248047822 0.63826169612912 78.960 > 17 24 Se 0.75674715881319 0.99640248047822 0.63826169612912 78.960 > 17 25 Se 0.24325284118681 0.24640248047822 0.36173830387088 78.960 > 25 26 Se 0.74325284118681 0.24640248047822 0.36173830387088 78.960 > 25 27 Se 0.24325284118681 0.74640248047822 0.36173830387088 78.960 > 25 28 Se 0.74325284118681 0.74640248047822 0.36173830387088 78.960 > 25 29 Se 0.24325284118681 0.24640248047822 0.86173830387088 78.960 > 25 30 Se 0.74325284118681 0.24640248047822 0.86173830387088 78.960 > 25 31 Se 0.24325284118681 0.74640248047822 0.86173830387088 78.960 > 25 32 Se 0.74325284118681 0.74640248047822 0.86173830387088 78.960 > 25 33 Se 0.42731842867468 0.37500000000000 0.02408351529356 78.960 > 33 34 Se 0.92731842867468 0.37500000000000 0.02408351529356 78.960 > 33 35 Se 0.42731842867468 0.87500000000000 0.02408351529356 78.960 > 33 36 Se 0.92731842867468 0.87500000000000 0.02408351529356 78.960 > 33 37 Se 0.42731842867468 0.37500000000000 0.52408351529356 78.960 > 33 38 Se 0.92731842867468 0.37500000000000 0.52408351529356 78.960 > 33 39 Se 0.42731842867468 0.87500000000000 0.52408351529356 78.960 > 33 40 Se 0.92731842867468 0.87500000000000 0.52408351529356 78.960 > 33 41 Se 0.07268157132532 0.12500000000000 0.47591648470644 78.960 > 41 42 Se 0.57268157132532 0.12500000000000 0.47591648470644 78.960 > 41 43 Se 0.07268157132532 0.62500000000000 0.47591648470644 78.960 > 41 44 Se 0.57268157132532 0.62500000000000 0.47591648470644 78.960 > 41 45 Se 0.07268157132532 0.12500000000000 0.97591648470644 78.960 > 41 46 Se 0.57268157132532 0.12500000000000 0.97591648470644 78.960 > 41 47 Se 0.07268157132532 0.62500000000000 0.97591648470644 78.960 > 41 48 Se 0.57268157132532 0.62500000000000 0.97591648470644 78.960 > 41 49 Se 0.45475052699193 0.37500000000000 0.31899471922541 78.960 > 49 50 Se 0.95475052699193 0.37500000000000 0.31899471922541 78.960 > 49 51 Se 0.45475052699193 0.87500000000000 0.31899471922541 78.960 > 49 52 Se 0.95475052699193 0.87500000000000 0.31899471922541 78.960 > 49 53 Se 0.45475052699193 0.37500000000000 0.81899471922541 78.960 > 49 54 Se 0.95475052699193 0.37500000000000 0.81899471922541 78.960 > 49 55 Se 0.45475052699193 0.87500000000000 0.81899471922541 78.960 > 49 56 Se 0.95475052699193 0.87500000000000 0.81899471922541 78.960 > 49 57 Se 0.04524947300807 0.12500000000000 0.18100528077459 78.960 > 57 58 Se 0.54524947300807 0.12500000000000 0.18100528077459 78.960 > 57 59 Se 0.04524947300807 0.62500000000000 0.18100528077459 78.960 > 57 60 Se 0.54524947300807 0.62500000000000 0.18100528077459 78.960 > 57 61 Se 0.04524947300807 0.12500000000000 0.68100528077459 78.960 > 57 62 Se 0.54524947300807 0.12500000000000 0.68100528077459 78.960 > 57 63 Se 0.04524947300807 0.62500000000000 0.68100528077459 78.960 > 57 64 Se 0.54524947300807 0.62500000000000 0.68100528077459 78.960 > 57 65 Se 0.25674715881319 0.25359751952178 0.13826169612912 78.960 > 65 66 Se 0.75674715881319 0.25359751952178 0.13826169612912 78.960 > 65 67 Se 0.25674715881319 0.75359751952178 0.13826169612912 78.960 > 65 68 Se 0.75674715881319 0.75359751952178 0.13826169612912 78.960 > 65 69 Se 0.25674715881319 0.25359751952178 0.63826169612912 78.960 > 65 70 Se 0.75674715881319 0.25359751952178 0.63826169612912 78.960 > 65 71 Se 0.25674715881319 0.75359751952178 0.63826169612912 78.960 > 65 72 Se 0.75674715881319 0.75359751952178 0.63826169612912 78.960 > 65 73 Se 0.24325284118681 0.00359751952178 0.36173830387088 78.960 > 73 74 Se 0.74325284118681 0.00359751952178 0.36173830387088 78.960 > 73 75 Se 0.24325284118681 0.50359751952178 0.36173830387088 78.960 > 73 76 Se 0.74325284118681 0.50359751952178 0.36173830387088 78.960 > 73 77 Se 0.24325284118681 0.00359751952178 0.86173830387088 78.960 > 73 78 Se 0.74325284118681 0.00359751952178 0.86173830387088 78.960 > 73 79 Se 0.24325284118681 0.50359751952178 0.86173830387088 78.960 > 73 80 Se 0.74325284118681 0.50359751952178 0.86173830387088 78.960 > 73 81 Ba 0.39579720279941 0.12500000000000 0.28990417712758 137.327 > 81 82 Ba 0.89579720279941 0.12500000000000 0.28990417712758 137.327 > 81 83 Ba 0.39579720279941 0.62500000000000 0.28990417712758 137.327 > 81 84 Ba 0.89579720279941 0.62500000000000 0.28990417712758 137.327 > 81 85 Ba 0.39579720279941 0.12500000000000 0.78990417712758 137.327 > 81 86 Ba 0.89579720279941 0.12500000000000 0.78990417712758 137.327 > 81 87 Ba 0.39579720279941 0.62500000000000 0.78990417712758 137.327 > 81 88 Ba 0.89579720279941 0.62500000000000 0.78990417712758 137.327 > 81 89 Ba 0.10420279720059 0.37500000000000 0.21009582287242 137.327 > 89 90 Ba 0.60420279720059 0.37500000000000 0.21009582287242 137.327 > 89 91 Ba 0.10420279720059 0.87500000000000 0.21009582287242 137.327 > 89 92 Ba 0.60420279720059 0.87500000000000 0.21009582287242 137.327 > 89 93 Ba 0.10420279720059 0.37500000000000 0.71009582287242 137.327 > 89 94 Ba 0.60420279720059 0.37500000000000 0.71009582287242 137.327 > 89 95 Ba 0.10420279720059 0.87500000000000 0.71009582287242 137.327 > 89 96 Ba 0.60420279720059 0.87500000000000 0.71009582287242 137.327 > 89 97 Ba 0.35539644348169 0.12500000000000 0.02134973807042 137.327 > 97 98 Ba 0.85539644348169 0.12500000000000 0.02134973807042 137.327 > 97 99 Ba 0.35539644348169 0.62500000000000 0.02134973807042 137.327 > 97 100 Ba 0.85539644348169 0.62500000000000 0.02134973807042 137.327 > 97 101 Ba 0.35539644348169 0.12500000000000 0.52134973807042 137.327 > 97 102 Ba 0.85539644348169 0.12500000000000 0.52134973807042 137.327 > 97 103 Ba 0.35539644348169 0.62500000000000 0.52134973807042 137.327 > 97 104 Ba 0.85539644348169 0.62500000000000 0.52134973807042 137.327 > 97 105 Ba 0.14460355651831 0.37500000000000 0.47865026192958 137.327 > 105 106 Ba 0.64460355651831 0.37500000000000 0.47865026192958 137.327 > 105 107 Ba 0.14460355651831 0.87500000000000 0.47865026192958 137.327 > 105 108 Ba 0.64460355651831 0.87500000000000 0.47865026192958 137.327 > 105 109 Ba 0.14460355651831 0.37500000000000 0.97865026192958 137.327 > 105 110 Ba 0.64460355651831 0.37500000000000 0.97865026192958 137.327 > 105 111 Ba 0.14460355651831 0.87500000000000 0.97865026192958 137.327 > 105 112 Ba 0.64460355651831 0.87500000000000 0.97865026192958 137.327 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.8621944 0.0000000 -0.1173336 0.0000000 6.5543946 0.0000000 -0.1173356 0.0000000 5.9987695 -------------------------- Born effective charges -------------------------- 1 Si 2.3153171 0.0000000 -0.2775970 0.0000000 2.2090993 0.0000000 -0.2398501 0.0000000 2.5283057 2 Si 2.3153171 0.0000000 -0.2775970 0.0000000 2.2090993 0.0000000 -0.2398501 0.0000000 2.5283057 3 Se -1.7046386 0.1007983 -0.0177700 0.1809438 -2.3145488 0.1569963 0.0244183 0.0217453 -1.6669639 4 Se -1.7046386 -0.1007983 -0.0177700 -0.1809438 -2.3145488 -0.1569963 0.0244183 -0.0217453 -1.6669639 5 Se -1.7674931 0.0000000 -0.2945344 0.0000000 -1.4736697 0.0000000 -0.3945864 0.0000000 -2.7478221 6 Se -1.7674931 0.0000000 -0.2945344 0.0000000 -1.4736697 0.0000000 -0.3945864 0.0000000 -2.7478221 7 Se -2.5571157 0.0000000 0.7811180 0.0000000 -1.5616889 0.0000000 0.7752090 0.0000000 -2.0569998 8 Se -2.5571157 0.0000000 0.7811180 0.0000000 -1.5616889 0.0000000 0.7752090 0.0000000 -2.0569998 9 Se -1.7046386 -0.1007983 -0.0177700 -0.1809438 -2.3145488 -0.1569963 0.0244183 -0.0217453 -1.6669639 10 Se -1.7046386 0.1007983 -0.0177700 0.1809438 -2.3145488 0.1569963 0.0244183 0.0217453 -1.6669639 11 Ba 2.6491616 0.0000000 0.0453505 0.0000000 2.8565781 0.0000000 -0.1638976 0.0000000 3.3434083 12 Ba 2.6491616 0.0000000 0.0453505 0.0000000 2.8565781 0.0000000 -0.1638976 0.0000000 3.3434083 13 Ba 2.7694072 0.0000000 -0.2187972 0.0000000 2.5987789 0.0000000 -0.0257115 0.0000000 2.2670357 14 Ba 2.7694072 0.0000000 -0.2187972 0.0000000 2.5987789 0.0000000 -0.0257115 0.0000000 2.2670357 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000006 (yzy) -0.00000006 (yzy) -0.00000006 (yyz) 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 7 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.56, Number of G-points: 307, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/104) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 104 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 1.020 ( 0.000 0.000 0.000) 0.000 1.349 ( 0.000 0.000 0.000) 0.000 1.359 ( 0.000 0.000 0.000) 0.000 1.621 ( 0.000 0.000 0.000) 0.000 1.678 ( 0.000 0.000 0.000) 0.000 1.762 ( 0.000 0.000 0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 1.889 ( 0.000 0.000 0.000) 0.000 2.041 ( 0.000 0.000 0.000) 0.000 2.103 ( 0.000 0.000 0.000) 0.000 2.185 ( 0.000 0.000 0.000) 0.000 2.307 ( 0.000 0.000 0.000) 0.000 2.486 ( 0.000 0.000 0.000) 0.000 2.681 ( 0.000 0.000 0.000) 0.000 2.772 ( 0.000 0.000 0.000) 0.000 2.898 ( 0.000 0.000 0.000) 0.000 2.951 ( 0.000 0.000 0.000) 0.000 2.967 ( 0.000 0.000 0.000) 0.000 3.084 ( 0.000 0.000 0.000) 0.000 3.148 ( 0.000 0.000 0.000) 0.000 3.166 ( 0.000 0.000 0.000) 0.000 3.377 ( 0.000 0.000 0.000) 0.000 3.541 ( 0.000 0.000 0.000) 0.000 3.635 ( 0.000 0.000 0.000) 0.000 3.635 ( 0.000 0.000 0.000) 0.000 3.667 ( 0.000 0.000 0.000) 0.000 3.843 ( 0.000 0.000 0.000) 0.000 4.563 ( 0.000 0.000 0.000) 0.000 4.609 ( 0.000 0.000 0.000) 0.000 4.886 ( 0.000 0.000 0.000) 0.000 5.000 ( 0.000 0.000 0.000) 0.000 6.728 ( 0.000 0.000 0.000) 0.000 6.742 ( 0.000 0.000 0.000) 0.000 12.153 ( 0.000 0.000 0.000) 0.000 12.410 ( 0.000 0.000 0.000) 0.000 12.522 ( 0.000 0.000 0.000) 0.000 12.552 ( 0.000 0.000 0.000) 0.000 12.636 ( 0.000 0.000 0.000) 0.000 12.773 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/104) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.247 ( 12.467 0.000 3.074) 12.841 0.414 ( 23.708 0.000 -3.306) 23.938 0.545 ( 25.390 0.000 8.691) 26.836 1.028 ( 0.222 0.000 1.534) 1.550 1.345 ( -1.732 0.000 0.717) 1.875 1.388 ( 0.923 0.000 8.769) 8.818 1.583 ( -3.023 0.000 -2.619) 3.999 1.672 ( -0.954 0.000 0.862) 1.285 1.768 ( 0.068 0.000 1.400) 1.401 1.907 ( -0.247 0.000 6.182) 6.187 1.931 ( -1.511 0.000 -2.018) 2.521 2.030 ( -0.663 0.000 -1.452) 1.597 2.065 ( -2.519 0.000 -2.214) 3.354 2.184 ( 0.045 0.000 -0.240) 0.244 2.286 ( -1.950 0.000 -0.800) 2.108 2.491 ( -0.107 0.000 1.014) 1.020 2.683 ( 0.427 0.000 -0.419) 0.599 2.776 ( 1.930 0.000 -3.713) 4.185 2.954 ( 0.398 0.000 -0.076) 0.405 2.955 ( -0.808 0.000 -1.082) 1.350 3.047 ( -6.863 0.000 10.888) 12.871 3.136 ( -0.569 0.000 1.915) 1.997 3.150 ( 0.245 0.000 0.240) 0.343 3.340 ( 2.096 0.000 -3.408) 4.001 3.532 ( -0.865 0.000 -0.193) 0.886 3.639 ( 0.285 0.000 0.444) 0.528 3.640 ( 3.292 0.000 -11.405) 11.870 3.643 ( 0.618 0.000 0.596) 0.859 3.799 ( 1.082 0.000 -3.162) 3.342 3.914 ( 3.416 0.000 2.008) 3.962 4.533 ( -1.361 0.000 -1.332) 1.905 4.638 ( 0.907 0.000 2.520) 2.678 4.867 ( -1.900 0.000 -0.046) 1.901 5.085 ( -2.658 0.000 2.459) 3.621 6.729 ( 0.031 0.000 0.436) 0.437 6.794 ( 0.031 0.000 -0.576) 0.577 12.143 ( -2.058 0.000 2.859) 3.523 12.413 ( -2.330 0.000 4.188) 4.792 12.533 ( 1.326 0.000 -0.494) 1.415 12.560 ( 0.876 0.000 0.133) 0.886 12.666 ( 3.152 0.000 -0.068) 3.153 13.125 ( 3.271 0.000 -10.673) 11.163 ======================= Grid point 2 (3/104) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 11.991 0.000 3.310) 12.439 0.812 ( 20.944 0.000 -1.326) 20.986 1.011 ( 19.424 0.000 7.876) 20.960 1.040 ( -0.310 0.000 1.889) 1.914 1.309 ( -2.905 0.000 1.490) 3.265 1.478 ( 1.461 0.000 11.353) 11.447 1.490 ( -4.715 0.000 -3.566) 5.912 1.661 ( -0.649 0.000 1.200) 1.364 1.776 ( -0.471 0.000 1.668) 1.733 1.873 ( -1.423 0.000 -7.115) 7.256 1.957 ( 1.264 0.000 5.277) 5.426 2.001 ( -0.951 0.000 -2.834) 2.989 2.018 ( -0.884 0.000 -0.383) 0.963 2.182 ( -0.153 0.000 -0.100) 0.182 2.242 ( -1.955 0.000 -0.471) 2.011 2.490 ( -0.524 0.000 0.895) 1.037 2.691 ( 0.696 0.000 -0.458) 0.834 2.784 ( 0.859 0.000 -4.004) 4.095 2.916 ( -5.376 0.000 5.935) 8.008 2.962 ( 0.465 0.000 -0.195) 0.505 3.003 ( -1.244 0.000 0.410) 1.310 3.110 ( -2.244 0.000 -1.468) 2.681 3.159 ( 0.481 0.000 0.405) 0.629 3.361 ( 2.291 0.000 -2.300) 3.247 3.510 ( -1.298 0.000 -0.282) 1.328 3.605 ( 0.242 0.000 -8.876) 8.879 3.649 ( 0.443 0.000 0.753) 0.874 3.662 ( 0.824 0.000 0.677) 1.066 3.835 ( 2.876 0.000 1.160) 3.101 3.979 ( 1.564 0.000 3.505) 3.838 4.514 ( -0.286 0.000 0.098) 0.303 4.659 ( -0.044 0.000 1.577) 1.578 4.826 ( -2.423 0.000 0.140) 2.427 5.042 ( -2.420 0.000 -0.689) 2.516 6.734 ( 0.067 0.000 0.618) 0.621 6.789 ( -0.207 0.000 -0.375) 0.428 12.116 ( -3.167 0.000 3.837) 4.975 12.396 ( -1.012 0.000 0.474) 1.118 12.560 ( 1.974 0.000 -0.819) 2.137 12.581 ( 1.138 0.000 0.308) 1.179 12.739 ( 4.397 0.000 0.312) 4.408 13.113 ( 1.077 0.000 -5.795) 5.894 ======================= Grid point 3 (4/104) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 10.118 0.000 2.923) 10.531 1.033 ( -1.646 0.000 0.828) 1.842 1.126 ( 12.600 0.000 0.480) 12.609 1.257 ( -3.770 0.000 1.306) 3.990 1.339 ( 9.590 0.000 10.648) 14.330 1.387 ( -3.493 0.000 -2.904) 4.543 1.580 ( 4.901 0.000 2.627) 5.561 1.671 ( 0.933 0.000 1.124) 1.461 1.766 ( -1.596 0.000 1.087) 1.930 1.799 ( -0.587 0.000 -9.517) 9.535 1.947 ( -0.976 0.000 -2.767) 2.934 1.969 ( -0.421 0.000 -2.544) 2.579 2.089 ( 2.291 0.000 8.623) 8.923 2.178 ( -0.272 0.000 0.043) 0.275 2.201 ( -2.747 0.000 0.243) 2.757 2.504 ( 1.603 0.000 1.960) 2.532 2.701 ( 0.527 0.000 -0.247) 0.582 2.740 ( -2.697 0.000 -2.246) 3.510 2.868 ( -3.427 0.000 6.227) 7.108 2.954 ( -3.941 0.000 -4.910) 6.296 2.968 ( 0.272 0.000 -0.195) 0.335 3.076 ( 0.578 0.000 -1.803) 1.894 3.171 ( 0.425 0.000 0.324) 0.534 3.397 ( 3.200 0.000 -2.050) 3.800 3.486 ( -0.959 0.000 -0.200) 0.979 3.551 ( -1.611 0.000 -3.446) 3.804 3.661 ( 0.335 0.000 0.566) 0.658 3.678 ( 0.544 0.000 0.418) 0.686 3.898 ( 2.988 0.000 0.731) 3.076 4.009 ( -0.350 0.000 2.421) 2.446 4.519 ( 0.426 0.000 0.567) 0.709 4.661 ( -0.290 0.000 0.580) 0.648 4.788 ( -1.690 0.000 0.237) 1.707 4.996 ( -1.754 0.000 -1.098) 2.069 6.736 ( -0.153 0.000 0.305) 0.341 6.785 ( -0.007 0.000 -0.103) 0.103 12.083 ( -2.364 0.000 2.520) 3.455 12.384 ( -0.375 0.000 -0.244) 0.448 12.589 ( 1.648 0.000 -0.895) 1.876 12.601 ( 0.551 0.000 0.534) 0.768 12.817 ( 3.367 0.000 0.682) 3.436 13.093 ( 0.006 0.000 -3.330) 3.330 ======================= Grid point 4 (5/104) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 0.000 0.000 0.000) 0.000 1.002 ( 0.000 0.000 0.000) 0.000 1.215 ( 0.000 0.000 0.000) 0.000 1.245 ( 0.000 0.000 0.000) 0.000 1.346 ( 0.000 0.000 0.000) 0.000 1.469 ( 0.000 0.000 0.000) 0.000 1.648 ( 0.000 0.000 -0.000) 0.000 1.693 ( 0.000 0.000 -0.000) 0.000 1.745 ( 0.000 0.000 0.000) 0.000 1.754 ( 0.000 0.000 0.000) 0.000 1.944 ( 0.000 0.000 0.000) 0.000 1.957 ( 0.000 0.000 0.000) 0.000 2.089 ( 0.000 0.000 0.000) 0.000 2.175 ( 0.000 0.000 0.000) 0.000 2.203 ( 0.000 0.000 0.000) 0.000 2.538 ( 0.000 0.000 -0.000) 0.000 2.705 ( 0.000 0.000 0.000) 0.000 2.714 ( 0.000 0.000 0.000) 0.000 2.864 ( -0.000 0.000 0.000) 0.000 2.864 ( 0.000 0.000 -0.000) 0.000 2.969 ( 0.000 0.000 -0.000) 0.000 3.081 ( 0.000 0.000 0.000) 0.000 3.176 ( 0.000 0.000 0.000) 0.000 3.432 ( 0.000 0.000 -0.000) 0.000 3.476 ( 0.000 0.000 0.000) 0.000 3.517 ( 0.000 0.000 0.000) 0.000 3.667 ( 0.000 0.000 0.000) 0.000 3.685 ( 0.000 0.000 0.000) 0.000 3.934 ( 0.000 0.000 0.000) 0.000 4.007 ( 0.000 0.000 0.000) 0.000 4.527 ( 0.000 0.000 0.000) 0.000 4.660 ( 0.000 0.000 0.000) 0.000 4.772 ( 0.000 0.000 0.000) 0.000 4.975 ( 0.000 0.000 0.000) 0.000 6.735 ( 0.000 0.000 0.000) 0.000 6.785 ( 0.000 0.000 0.000) 0.000 12.069 ( 0.000 0.000 0.000) 0.000 12.379 ( 0.000 0.000 0.000) 0.000 12.605 ( -0.000 0.000 0.000) 0.000 12.605 ( 0.000 0.000 -0.000) 0.000 12.853 ( 0.000 0.000 0.000) 0.000 13.080 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 9 (6/104) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.237 ( 0.000 12.827 0.000) 12.827 0.400 ( 0.000 19.435 0.000) 19.435 0.648 ( 0.000 29.102 0.000) 29.102 1.337 ( 0.000 -0.374 0.000) 0.374 1.385 ( 0.000 2.195 0.000) 2.195 1.526 ( 0.000 -1.401 0.000) 1.401 1.685 ( 0.000 4.742 0.000) 4.742 1.731 ( 0.000 0.097 0.000) 0.097 1.769 ( 0.000 -1.868 0.000) 1.868 1.869 ( 0.000 0.135 0.000) 0.135 1.931 ( 0.000 4.222 0.000) 4.222 2.062 ( 0.000 1.180 0.000) 1.180 2.116 ( 0.000 1.510 0.000) 1.510 2.218 ( 0.000 3.432 0.000) 3.432 2.320 ( 0.000 1.162 0.000) 1.162 2.472 ( 0.000 -1.002 0.000) 1.002 2.734 ( 0.000 -2.797 0.000) 2.797 2.762 ( 0.000 6.030 0.000) 6.030 2.883 ( 0.000 -1.357 0.000) 1.357 2.931 ( 0.000 -2.953 0.000) 2.953 3.010 ( 0.000 -2.096 0.000) 2.096 3.139 ( 0.000 -2.445 0.000) 2.445 3.243 ( 0.000 8.297 0.000) 8.297 3.359 ( 0.000 0.385 0.000) 0.385 3.485 ( 0.000 6.844 0.000) 6.844 3.547 ( 0.000 0.118 0.000) 0.118 3.665 ( 0.000 3.833 0.000) 3.833 3.773 ( 0.000 8.165 0.000) 8.165 3.842 ( 0.000 0.445 0.000) 0.445 3.947 ( 0.000 2.926 0.000) 2.926 4.541 ( 0.000 -1.988 0.000) 1.988 4.583 ( 0.000 -2.424 0.000) 2.424 4.856 ( 0.000 -2.957 0.000) 2.957 4.952 ( 0.000 -4.595 0.000) 4.595 6.709 ( 0.000 -1.789 0.000) 1.789 6.716 ( 0.000 -2.396 0.000) 2.396 12.143 ( 0.000 -0.962 0.000) 0.962 12.350 ( 0.000 -4.714 0.000) 4.714 12.556 ( 0.000 1.775 0.000) 1.775 12.596 ( 0.000 -3.518 0.000) 3.518 12.752 ( 0.000 -1.303 0.000) 1.303 12.918 ( 0.000 -0.097 0.000) 0.097 ======================= Grid point 10 (7/104) ======================= q-point: ( 0.12 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( 13.019 8.500 2.042) 15.682 0.568 ( 15.702 12.885 -0.520) 20.319 0.788 ( 12.988 21.223 4.016) 25.204 1.267 ( -10.513 7.955 -4.439) 13.911 1.358 ( 0.101 1.135 2.896) 3.112 1.418 ( -1.673 3.862 3.209) 5.293 1.648 ( -2.844 5.012 -2.004) 6.101 1.712 ( -0.554 2.579 -0.460) 2.678 1.764 ( -1.257 -1.060 2.101) 2.668 1.889 ( -0.887 -1.108 9.575) 9.679 1.931 ( 1.699 0.495 -6.141) 6.391 2.034 ( -2.371 1.296 -3.379) 4.326 2.104 ( -0.805 3.239 -0.085) 3.339 2.199 ( -4.486 1.488 -0.021) 4.727 2.286 ( 1.271 1.358 -0.708) 1.990 2.472 ( -0.385 -1.368 0.846) 1.654 2.729 ( 2.014 -2.986 -3.432) 4.975 2.769 ( 0.004 5.051 1.901) 5.397 2.908 ( 0.036 -2.941 -1.426) 3.268 2.990 ( 2.269 -0.307 -0.915) 2.466 2.996 ( -4.558 -0.911 9.021) 10.148 3.153 ( 0.949 1.230 -0.145) 1.560 3.274 ( 2.887 6.563 -1.282) 7.284 3.365 ( -0.137 3.409 1.940) 3.925 3.463 ( 0.623 -1.116 -4.801) 4.969 3.590 ( 2.900 2.262 -2.002) 4.187 3.686 ( 1.704 3.160 1.580) 3.923 3.770 ( 0.486 6.198 -0.102) 6.217 3.829 ( -1.170 2.004 -1.789) 2.930 3.951 ( 0.780 3.275 1.169) 3.564 4.512 ( -1.039 -1.847 -2.138) 3.010 4.611 ( 0.890 -2.561 2.367) 3.599 4.832 ( -2.029 -3.190 0.047) 3.781 4.982 ( 0.518 -6.941 1.391) 7.098 6.710 ( -0.021 -1.864 0.324) 1.892 6.742 ( 1.418 -3.495 0.177) 3.776 12.132 ( -1.929 -0.979 2.424) 3.249 12.351 ( -0.052 -4.526 0.210) 4.531 12.561 ( 0.994 1.536 -0.739) 1.973 12.629 ( 3.258 -3.139 -0.209) 4.529 12.688 ( -3.425 6.298 1.388) 7.302 12.981 ( 4.701 -8.029 -4.844) 10.490 ======================= Grid point 11 (8/104) ======================= q-point: ( 0.25 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 10.278 10.389 2.924) 14.904 0.883 ( 17.193 6.540 0.767) 18.411 1.070 ( 11.685 4.935 2.940) 13.021 1.127 ( -3.166 7.142 0.565) 7.832 1.379 ( 0.812 6.541 2.012) 6.892 1.449 ( 0.462 0.543 5.277) 5.325 1.572 ( -3.529 5.101 -0.228) 6.207 1.704 ( -0.278 2.621 0.333) 2.656 1.748 ( -1.374 -2.380 0.643) 2.823 1.895 ( 0.297 0.112 -4.843) 4.853 1.953 ( -3.212 0.770 -3.940) 5.141 1.987 ( 3.684 1.430 6.553) 7.653 2.083 ( -2.116 3.102 0.267) 3.764 2.127 ( -2.076 -0.584 0.289) 2.176 2.307 ( 1.175 3.320 -0.721) 3.595 2.472 ( 0.058 -1.282 0.656) 1.441 2.753 ( 1.563 0.588 -1.605) 2.316 2.773 ( -1.566 0.886 1.712) 2.484 2.897 ( 0.593 -3.663 -2.406) 4.422 2.953 ( -4.256 1.799 6.019) 7.588 2.988 ( -1.196 -0.543 -1.865) 2.281 3.146 ( -1.986 7.827 0.534) 8.093 3.312 ( 2.409 7.865 -1.952) 8.454 3.375 ( 0.583 3.649 -0.141) 3.698 3.448 ( 0.410 -4.306 -3.295) 5.438 3.612 ( 1.170 2.837 -2.001) 3.664 3.722 ( 0.917 5.437 1.026) 5.609 3.776 ( -0.825 7.227 -2.054) 7.559 3.820 ( 2.506 -0.913 1.057) 2.869 3.979 ( 0.377 0.581 2.814) 2.898 4.494 ( -0.038 -1.768 -0.410) 1.815 4.631 ( -0.035 -2.652 1.511) 3.052 4.791 ( -2.391 -3.232 0.273) 4.029 4.973 ( -1.265 -6.087 -0.552) 6.241 6.711 ( -0.077 -2.116 0.427) 2.161 6.756 ( 0.338 -2.846 -0.065) 2.866 12.105 ( -2.870 -0.911 3.197) 4.392 12.350 ( 0.093 -3.829 -0.540) 3.868 12.583 ( 1.734 1.576 -0.561) 2.410 12.660 ( -0.766 5.951 0.603) 6.031 12.700 ( 4.107 -3.309 0.285) 5.282 13.011 ( 2.199 -8.104 -4.212) 9.394 ======================= Grid point 12 (9/104) ======================= q-point: ( 0.38 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 7.581 8.823 2.452) 11.888 1.084 ( -0.131 3.068 2.810) 4.162 1.160 ( 9.268 3.584 1.980) 10.133 1.222 ( 2.787 0.056 0.717) 2.879 1.401 ( -4.254 2.191 -4.530) 6.589 1.441 ( 2.545 6.531 6.787) 9.756 1.605 ( 4.211 2.047 0.875) 4.763 1.711 ( 0.886 2.912 0.954) 3.189 1.728 ( 0.571 -2.171 -2.089) 3.067 1.853 ( -2.250 3.659 -3.520) 5.553 1.891 ( -0.355 -1.368 -3.178) 3.478 2.030 ( -2.569 -0.510 -0.111) 2.622 2.076 ( -0.232 3.090 3.071) 4.362 2.160 ( 4.738 2.953 3.748) 6.724 2.319 ( 0.019 5.104 -0.136) 5.106 2.488 ( 1.042 -1.143 1.673) 2.279 2.717 ( -4.451 -1.126 2.500) 5.228 2.756 ( -0.374 1.527 -1.002) 1.864 2.910 ( 0.770 -5.285 -0.657) 5.381 2.929 ( -3.430 1.451 -0.352) 3.741 2.936 ( 0.396 2.821 -1.980) 3.469 3.100 ( -2.606 9.177 0.001) 9.540 3.337 ( 1.220 9.802 -0.866) 9.916 3.388 ( 1.563 0.044 -1.347) 2.064 3.436 ( -0.230 -2.633 -1.147) 2.881 3.613 ( 0.060 3.862 -0.972) 3.983 3.736 ( 0.233 5.757 0.618) 5.794 3.750 ( -0.557 6.917 -0.888) 6.996 3.887 ( 3.490 -0.967 0.743) 3.697 3.989 ( -1.145 -1.401 2.092) 2.766 4.501 ( 0.532 -1.695 0.334) 1.807 4.634 ( -0.212 -2.582 0.588) 2.656 4.755 ( -1.677 -3.155 0.315) 3.587 4.943 ( -1.273 -5.053 -0.948) 5.296 6.711 ( -0.212 -2.356 0.192) 2.373 6.760 ( 0.129 -2.362 0.018) 2.366 12.075 ( -2.114 -0.722 2.090) 3.060 12.349 ( 0.113 -3.222 -0.493) 3.262 12.612 ( 1.551 1.739 -0.326) 2.353 12.654 ( -0.354 4.585 0.227) 4.604 12.771 ( 3.015 -4.048 0.529) 5.075 13.016 ( 0.783 -6.586 -2.618) 7.131 ======================= Grid point 13 (10/104) ======================= q-point: (-0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 0.000 4.857 -0.000) 4.857 1.112 ( 0.000 9.099 -0.000) 9.099 1.210 ( 0.000 1.271 0.000) 1.271 1.265 ( 0.000 1.418 -0.000) 1.418 1.339 ( -0.000 -0.753 -0.000) 0.753 1.504 ( 0.000 3.191 -0.000) 3.191 1.623 ( 0.000 -0.791 -0.000) 0.791 1.734 ( 0.000 3.463 0.000) 3.463 1.763 ( 0.000 -0.921 -0.000) 0.921 1.807 ( 0.000 3.843 0.000) 3.843 1.879 ( 0.000 0.238 0.000) 0.238 1.998 ( 0.000 -2.781 -0.000) 2.781 2.074 ( -0.000 5.998 0.000) 5.998 2.236 ( 0.000 3.319 0.000) 3.319 2.309 ( 0.000 7.043 -0.000) 7.043 2.511 ( 0.000 -2.202 -0.000) 2.202 2.689 ( 0.000 -1.646 0.000) 1.646 2.746 ( 0.000 1.099 0.000) 1.099 2.858 ( -0.000 -1.557 -0.000) 1.557 2.931 ( 0.000 -6.288 -0.000) 6.288 2.936 ( -0.000 9.256 0.000) 9.256 3.073 ( -0.000 7.788 0.000) 7.788 3.345 ( -0.000 10.355 0.000) 10.355 3.407 ( 0.000 -3.468 -0.000) 3.468 3.425 ( -0.000 0.115 0.000) 0.115 3.608 ( 0.000 4.826 0.000) 4.826 3.740 ( -0.000 6.718 -0.000) 6.718 3.743 ( 0.000 5.355 0.000) 5.355 3.935 ( -0.000 0.395 0.000) 0.395 3.973 ( 0.000 -3.187 0.000) 3.187 4.508 ( 0.000 -1.689 0.000) 1.689 4.634 ( 0.000 -2.489 -0.000) 2.489 4.740 ( 0.000 -3.126 0.000) 3.126 4.926 ( 0.000 -4.660 -0.000) 4.660 6.709 ( 0.000 -2.397 0.000) 2.397 6.761 ( 0.000 -2.282 -0.000) 2.282 12.061 ( 0.000 -0.618 0.000) 0.618 12.348 ( 0.000 -2.992 -0.000) 2.992 12.628 ( 0.000 1.843 0.000) 1.843 12.650 ( -0.000 3.947 0.000) 3.947 12.803 ( 0.000 -4.493 0.000) 4.493 13.013 ( 0.000 -5.762 0.000) 5.762 ======================= Grid point 18 (11/104) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 0.000 15.176 0.000) 15.176 0.789 ( 0.000 18.497 0.000) 18.497 1.108 ( 0.000 12.521 0.000) 12.521 1.386 ( 0.000 6.769 0.000) 6.769 1.426 ( 0.000 1.246 0.000) 1.246 1.448 ( 0.000 -5.130 0.000) 5.130 1.670 ( 0.000 -7.533 0.000) 7.533 1.745 ( 0.000 0.558 0.000) 0.558 1.759 ( 0.000 2.095 0.000) 2.095 1.889 ( 0.000 0.969 0.000) 0.969 2.052 ( 0.000 7.192 0.000) 7.192 2.080 ( 0.000 1.311 0.000) 1.311 2.164 ( 0.000 2.623 0.000) 2.623 2.310 ( 0.000 4.768 0.000) 4.768 2.351 ( 0.000 1.856 0.000) 1.856 2.449 ( 0.000 -1.491 0.000) 1.491 2.698 ( 0.000 -0.132 0.000) 0.132 2.824 ( 0.000 -0.878 0.000) 0.878 2.852 ( 0.000 -1.580 0.000) 1.580 2.867 ( 0.000 -3.082 0.000) 3.082 2.981 ( 0.000 -0.856 0.000) 0.856 3.075 ( 0.000 -3.475 0.000) 3.475 3.405 ( 0.000 6.989 0.000) 6.989 3.467 ( 0.000 9.173 0.000) 9.173 3.551 ( 0.000 0.928 0.000) 0.928 3.629 ( 0.000 5.620 0.000) 5.620 3.771 ( 0.000 6.116 0.000) 6.116 3.891 ( 0.000 4.922 0.000) 4.922 3.956 ( 0.000 8.838 0.000) 8.838 4.015 ( 0.000 3.366 0.000) 3.366 4.491 ( 0.000 -2.572 0.000) 2.572 4.519 ( 0.000 -3.536 0.000) 3.536 4.769 ( 0.000 -5.279 0.000) 5.279 4.822 ( 0.000 -7.674 0.000) 7.674 6.656 ( 0.000 -3.063 0.000) 3.063 6.661 ( 0.000 -2.684 0.000) 2.684 12.118 ( 0.000 -1.232 0.000) 1.232 12.241 ( 0.000 -5.526 0.000) 5.526 12.517 ( 0.000 -3.548 0.000) 3.548 12.549 ( 0.000 -2.410 0.000) 2.410 12.761 ( 0.000 2.383 0.000) 2.383 12.909 ( 0.000 -0.857 0.000) 0.857 ======================= Grid point 19 (12/104) ======================= q-point: ( 0.12 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 9.178 10.934 0.993) 14.310 0.870 ( 8.431 15.650 -0.329) 17.779 1.127 ( 1.026 6.665 -0.632) 6.773 1.360 ( -4.237 3.958 -1.674) 6.035 1.429 ( 2.630 5.106 4.113) 7.064 1.464 ( 1.700 2.104 1.046) 2.900 1.671 ( -0.153 -6.670 1.086) 6.760 1.731 ( -1.620 2.821 -0.788) 3.347 1.767 ( -0.368 0.843 0.304) 0.968 1.882 ( 0.095 -0.434 -2.788) 2.823 1.975 ( -3.063 4.649 1.547) 5.778 2.103 ( -0.645 4.715 -1.404) 4.961 2.176 ( 0.744 3.606 1.002) 3.816 2.238 ( -7.809 2.040 -0.352) 8.079 2.335 ( 1.584 2.646 -1.271) 3.336 2.445 ( -0.482 -1.280 0.054) 1.369 2.669 ( 0.337 -1.776 -1.795) 2.547 2.801 ( -3.153 -2.202 4.658) 6.041 2.871 ( -0.297 -0.977 0.390) 1.093 2.953 ( 2.707 -2.799 1.600) 4.210 3.004 ( 1.541 0.921 2.079) 2.747 3.131 ( 8.033 -2.577 -2.272) 8.737 3.420 ( 1.803 7.208 -1.295) 7.542 3.480 ( 0.057 9.034 0.974) 9.087 3.538 ( -1.342 3.451 0.513) 3.738 3.643 ( 1.583 2.819 0.159) 3.238 3.769 ( 0.139 5.671 -0.413) 5.687 3.894 ( 0.402 4.877 -0.302) 4.903 3.927 ( -1.753 8.119 -1.051) 8.373 4.029 ( 0.286 3.927 0.897) 4.039 4.467 ( -0.782 -2.288 -2.064) 3.179 4.542 ( 0.723 -3.848 1.939) 4.369 4.744 ( -2.128 -5.245 -0.139) 5.662 4.826 ( -0.042 -8.228 0.218) 8.231 6.659 ( 0.005 -2.853 -0.103) 2.854 6.671 ( 0.899 -3.250 0.526) 3.413 12.109 ( -1.459 -1.083 1.443) 2.320 12.246 ( 0.537 -5.478 -0.343) 5.515 12.535 ( 1.892 -3.221 0.047) 3.736 12.578 ( 3.352 -2.507 -1.581) 4.474 12.768 ( 0.172 2.721 1.376) 3.054 12.888 ( -1.199 -1.518 -1.577) 2.496 ======================= Grid point 20 (13/104) ======================= q-point: ( 0.25 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 9.532 6.219 3.043) 11.781 1.043 ( 5.076 6.306 3.464) 8.805 1.127 ( 5.126 3.344 -4.961) 7.878 1.305 ( -1.085 7.573 0.191) 7.652 1.478 ( -0.069 1.176 3.761) 3.941 1.554 ( 4.690 8.172 1.627) 9.562 1.662 ( -4.324 2.482 -2.551) 5.600 1.681 ( -0.356 -2.743 2.185) 3.525 1.742 ( 0.157 1.072 -1.938) 2.220 1.863 ( 1.657 -1.311 -5.270) 5.678 2.015 ( 2.621 3.252 3.808) 5.652 2.048 ( -3.622 4.939 -0.537) 6.148 2.125 ( -3.930 2.828 4.468) 6.588 2.196 ( 0.924 4.108 -0.256) 4.218 2.350 ( 0.710 1.119 -0.930) 1.619 2.449 ( 1.132 -1.016 0.271) 1.545 2.687 ( 2.152 -4.154 -2.539) 5.322 2.764 ( -5.420 -2.593 6.998) 9.224 2.853 ( -0.808 -0.116 -1.125) 1.390 2.963 ( -0.229 -1.259 -1.204) 1.757 3.051 ( 1.883 4.223 1.734) 4.938 3.271 ( 6.415 0.061 -0.822) 6.468 3.426 ( -3.170 5.400 -3.740) 7.294 3.450 ( 0.376 8.129 0.057) 8.138 3.541 ( 0.333 8.308 2.600) 8.712 3.675 ( 1.661 2.032 -1.078) 2.837 3.784 ( 1.682 2.130 1.130) 2.940 3.894 ( -0.721 7.640 -0.678) 7.704 3.901 ( 0.193 4.920 -0.740) 4.979 4.026 ( -1.174 3.832 0.815) 4.090 4.451 ( 0.215 -2.099 -0.930) 2.306 4.559 ( -0.002 -4.150 1.276) 4.342 4.703 ( -2.319 -5.091 0.372) 5.607 4.819 ( -0.577 -8.583 -0.515) 8.618 6.657 ( -0.190 -2.841 0.075) 2.848 6.688 ( 0.631 -3.470 0.320) 3.541 12.086 ( -2.073 -0.691 1.871) 2.877 12.254 ( 0.620 -5.357 -0.637) 5.430 12.579 ( 2.652 -2.365 0.138) 3.556 12.636 ( 3.680 -2.718 -1.512) 4.818 12.772 ( -0.925 4.303 1.125) 4.543 12.870 ( 0.730 -3.998 -1.600) 4.368 ======================= Grid point 21 (14/104) ======================= q-point: ( 0.38 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 2.563 2.835 0.945) 3.937 1.088 ( 3.990 -1.347 5.848) 7.207 1.289 ( 8.666 6.933 -1.131) 11.156 1.301 ( 0.079 6.618 0.114) 6.620 1.441 ( -5.023 1.624 -4.535) 6.959 1.572 ( -1.090 5.095 1.791) 5.509 1.626 ( 1.507 -0.556 -1.151) 1.976 1.676 ( -0.441 -2.605 0.658) 2.723 1.779 ( 3.013 3.568 -0.122) 4.672 1.886 ( 2.539 0.230 -3.784) 4.563 1.948 ( -4.013 5.682 1.697) 7.160 2.053 ( -1.207 3.643 0.094) 3.839 2.159 ( 1.425 3.571 2.741) 4.722 2.248 ( 4.741 3.705 3.430) 6.926 2.358 ( 0.526 0.004 -0.299) 0.605 2.481 ( 1.529 0.132 0.375) 1.579 2.659 ( -4.927 -4.094 3.850) 7.474 2.733 ( 0.410 -5.243 -1.439) 5.453 2.832 ( -1.232 2.485 -0.605) 2.839 2.943 ( -0.780 1.628 -2.146) 2.804 3.101 ( 2.988 5.528 1.475) 6.455 3.305 ( -5.646 9.478 -1.658) 11.157 3.345 ( 1.346 -2.706 -0.932) 3.163 3.469 ( 1.210 7.046 -0.530) 7.168 3.564 ( 0.750 10.100 0.937) 10.171 3.685 ( 0.363 2.926 -0.912) 3.086 3.837 ( 2.654 -0.853 1.237) 3.050 3.881 ( -0.369 7.258 -0.044) 7.267 3.900 ( 0.189 4.071 -0.786) 4.151 4.002 ( -1.690 3.803 0.525) 4.195 4.459 ( 0.712 -2.074 -0.072) 2.194 4.563 ( -0.015 -4.071 0.573) 4.111 4.668 ( -1.651 -4.948 0.437) 5.235 4.803 ( -0.619 -8.192 -0.660) 8.242 6.653 ( -0.218 -2.826 0.047) 2.835 6.697 ( 0.216 -3.452 0.157) 3.462 12.062 ( -1.493 -0.228 1.227) 1.946 12.260 ( 0.385 -5.286 -0.434) 5.318 12.626 ( 2.100 -1.284 0.338) 2.485 12.681 ( 1.725 -3.905 -0.914) 4.366 12.756 ( -0.748 4.593 0.115) 4.655 12.886 ( 1.323 -4.358 -0.648) 4.600 ======================= Grid point 22 (15/104) ======================= q-point: (-0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 0.000 0.745 -0.000) 0.745 1.219 ( 0.000 -4.704 0.000) 4.704 1.297 ( -0.000 5.779 -0.000) 5.779 1.304 ( 0.000 7.200 0.000) 7.200 1.381 ( 0.000 5.145 -0.000) 5.145 1.579 ( 0.000 3.375 -0.000) 3.375 1.626 ( 0.000 0.247 -0.000) 0.247 1.690 ( -0.000 -4.623 0.000) 4.623 1.826 ( -0.000 4.515 -0.000) 4.515 1.850 ( 0.000 1.269 0.000) 1.269 1.949 ( -0.000 4.935 0.000) 4.935 2.036 ( 0.000 5.056 -0.000) 5.056 2.178 ( -0.000 3.890 0.000) 3.890 2.332 ( -0.000 5.521 -0.000) 5.521 2.353 ( 0.000 -3.295 0.000) 3.295 2.491 ( 0.000 0.703 -0.000) 0.703 2.631 ( 0.000 -3.961 0.000) 3.961 2.731 ( -0.000 -7.595 -0.000) 7.595 2.809 ( 0.000 5.878 0.000) 5.878 2.924 ( 0.000 2.553 -0.000) 2.553 3.178 ( 0.000 10.494 0.000) 10.494 3.197 ( -0.000 1.932 -0.000) 1.932 3.356 ( 0.000 0.148 0.000) 0.148 3.480 ( -0.000 6.344 0.000) 6.344 3.575 ( 0.000 11.206 -0.000) 11.206 3.685 ( 0.000 2.460 0.000) 2.460 3.874 ( -0.000 3.686 0.000) 3.686 3.875 ( 0.000 4.639 -0.000) 4.639 3.900 ( 0.000 -0.164 0.000) 0.164 3.984 ( 0.000 5.051 -0.000) 5.051 4.467 ( 0.000 -2.054 0.000) 2.054 4.565 ( 0.000 -3.959 -0.000) 3.959 4.653 ( 0.000 -4.894 0.000) 4.894 4.794 ( 0.000 -7.902 -0.000) 7.902 6.651 ( 0.000 -2.796 0.000) 2.796 6.700 ( 0.000 -3.466 -0.000) 3.466 12.052 ( 0.000 -0.019 0.000) 0.019 12.262 ( 0.000 -5.268 -0.000) 5.268 12.650 ( 0.000 -0.437 0.000) 0.437 12.688 ( -0.000 -4.444 -0.000) 4.444 12.752 ( 0.000 3.951 -0.000) 3.951 12.898 ( 0.000 -4.069 0.000) 4.069 ======================= Grid point 27 (16/104) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 0.000 14.963 0.000) 14.963 1.106 ( 0.000 -9.727 0.000) 9.727 1.148 ( 0.000 16.389 0.000) 16.389 1.378 ( 0.000 0.061 0.000) 0.061 1.423 ( 0.000 -1.462 0.000) 1.462 1.459 ( 0.000 -11.936 0.000) 11.936 1.602 ( 0.000 9.031 0.000) 9.031 1.721 ( 0.000 -2.989 0.000) 2.989 1.812 ( 0.000 2.761 0.000) 2.761 1.869 ( 0.000 -2.564 0.000) 2.564 2.128 ( 0.000 2.743 0.000) 2.743 2.160 ( 0.000 0.585 0.000) 0.585 2.246 ( 0.000 7.434 0.000) 7.434 2.384 ( 0.000 0.459 0.000) 0.459 2.389 ( 0.000 -3.477 0.000) 3.477 2.389 ( 0.000 1.389 0.000) 1.389 2.726 ( 0.000 2.381 0.000) 2.381 2.781 ( 0.000 -2.703 0.000) 2.703 2.811 ( 0.000 -1.472 0.000) 1.472 2.815 ( 0.000 -1.698 0.000) 1.698 2.979 ( 0.000 0.712 0.000) 0.712 3.012 ( 0.000 -2.492 0.000) 2.492 3.508 ( 0.000 2.875 0.000) 2.875 3.534 ( 0.000 -0.174 0.000) 0.174 3.667 ( 0.000 5.354 0.000) 5.354 3.698 ( 0.000 1.416 0.000) 1.416 3.909 ( 0.000 6.944 0.000) 6.944 3.988 ( 0.000 1.134 0.000) 1.134 4.078 ( 0.000 3.258 0.000) 3.258 4.092 ( 0.000 3.388 0.000) 3.388 4.455 ( 0.000 -0.705 0.000) 0.705 4.461 ( 0.000 -1.587 0.000) 1.587 4.663 ( 0.000 -3.907 0.000) 3.907 4.674 ( 0.000 -5.310 0.000) 5.310 6.609 ( 0.000 -1.231 0.000) 1.231 6.613 ( 0.000 -1.562 0.000) 1.562 12.105 ( 0.000 0.316 0.000) 0.316 12.144 ( 0.000 -3.569 0.000) 3.569 12.472 ( 0.000 -0.560 0.000) 0.560 12.493 ( 0.000 -2.332 0.000) 2.332 12.824 ( 0.000 3.189 0.000) 3.189 12.879 ( 0.000 -2.094 0.000) 2.094 ======================= Grid point 28 (17/104) ======================= q-point: ( 0.12 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 3.481 12.061 -1.081) 12.599 1.083 ( -1.928 -7.342 -0.863) 7.640 1.186 ( 4.991 13.740 -2.292) 14.797 1.382 ( 0.210 -1.133 -0.377) 1.212 1.433 ( 1.213 -1.304 2.414) 3.000 1.490 ( 2.467 -8.680 0.564) 9.042 1.647 ( 3.033 8.095 4.162) 9.595 1.746 ( 0.608 -2.041 2.703) 3.441 1.791 ( -1.131 2.473 -2.670) 3.811 1.848 ( -0.625 -2.717 -3.572) 4.531 2.090 ( -2.568 5.287 0.466) 5.896 2.158 ( -0.568 -0.779 0.313) 1.014 2.256 ( -0.594 4.099 1.552) 4.423 2.281 ( -7.656 1.679 0.041) 7.838 2.373 ( 0.601 1.179 -3.149) 3.415 2.411 ( 1.266 -2.268 -2.089) 3.333 2.671 ( -2.804 1.941 1.263) 3.637 2.734 ( -3.615 -3.735 4.095) 6.617 2.860 ( 0.891 0.336 1.483) 1.763 2.892 ( 2.219 -2.659 2.431) 4.231 3.028 ( 5.262 1.683 -0.221) 5.529 3.074 ( 7.549 -2.724 -1.283) 8.127 3.529 ( 2.060 3.160 0.059) 3.772 3.561 ( 2.208 -0.308 0.992) 2.440 3.655 ( -1.236 5.508 -0.389) 5.658 3.690 ( -1.037 1.210 0.660) 1.725 3.907 ( -0.078 6.817 -0.617) 6.845 3.983 ( -0.300 0.943 -0.752) 1.242 4.063 ( -0.916 4.988 -0.606) 5.107 4.097 ( 0.118 2.006 0.029) 2.010 4.439 ( -0.614 0.074 -0.874) 1.071 4.471 ( 0.088 -2.729 0.977) 2.900 4.643 ( -1.568 -3.282 -0.251) 3.646 4.670 ( -0.701 -5.835 -0.051) 5.877 6.612 ( 0.220 -1.210 -0.025) 1.230 6.618 ( 0.397 -1.670 0.383) 1.759 12.101 ( -0.628 0.637 0.529) 1.039 12.146 ( 0.219 -3.824 -0.069) 3.831 12.493 ( 2.225 -0.500 -0.362) 2.309 12.517 ( 2.825 -2.626 -1.174) 4.032 12.825 ( -0.094 2.656 0.769) 2.767 12.867 ( -1.189 -1.339 0.012) 1.791 ======================= Grid point 29 (18/104) ======================= q-point: ( 0.25 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 4.555 5.868 0.509) 7.446 1.043 ( -1.645 -3.396 -0.230) 3.780 1.296 ( 7.949 9.237 -1.847) 12.325 1.392 ( 1.167 0.834 -0.105) 1.438 1.479 ( 0.810 -0.161 3.070) 3.179 1.540 ( 2.001 -6.143 1.261) 6.583 1.694 ( -2.127 2.065 -0.306) 2.980 1.708 ( -4.147 0.552 -3.054) 5.180 1.787 ( 4.126 3.645 -1.182) 5.631 1.843 ( 2.371 -1.480 -2.621) 3.831 2.092 ( 1.555 3.949 3.227) 5.331 2.148 ( -3.636 0.260 4.596) 5.866 2.161 ( -2.599 3.866 -0.993) 4.763 2.236 ( -1.294 -1.294 -0.453) 1.885 2.385 ( 1.604 2.585 -0.710) 3.124 2.426 ( 1.501 -1.282 0.012) 1.974 2.642 ( -1.581 0.360 0.224) 1.637 2.693 ( -4.350 -3.787 4.103) 7.078 2.875 ( 0.900 2.018 0.581) 2.285 2.925 ( 1.517 -2.490 0.611) 2.979 3.123 ( 3.994 3.687 0.141) 5.438 3.207 ( 5.797 -4.260 -0.653) 7.224 3.565 ( 0.782 5.019 -0.756) 5.136 3.602 ( 0.343 4.472 0.460) 4.508 3.635 ( 0.811 1.375 1.552) 2.227 3.673 ( -0.967 -0.814 0.461) 1.346 3.898 ( -0.305 6.495 -0.920) 6.567 3.967 ( -0.811 0.539 -0.963) 1.370 4.046 ( -0.522 6.099 -0.597) 6.150 4.094 ( -0.342 1.597 -0.308) 1.662 4.429 ( 0.092 0.451 -0.536) 0.707 4.475 ( -0.074 -3.628 0.671) 3.690 4.612 ( -1.785 -2.534 0.274) 3.112 4.652 ( -0.900 -6.436 -0.273) 6.504 6.615 ( 0.022 -0.876 0.076) 0.880 6.628 ( 0.376 -2.090 0.301) 2.144 12.090 ( -0.940 1.349 0.680) 1.779 12.149 ( 0.149 -4.374 -0.121) 4.379 12.541 ( 3.033 -0.483 -0.350) 3.091 12.569 ( 3.470 -3.006 -1.658) 4.881 12.831 ( -0.041 1.629 1.057) 1.943 12.845 ( -0.812 0.016 0.100) 0.819 ======================= Grid point 30 (19/104) ======================= q-point: ( 0.38 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( 0.590 2.088 0.322) 2.193 1.052 ( 3.036 -2.119 2.442) 4.435 1.400 ( 1.407 3.815 -0.904) 4.165 1.432 ( 5.047 3.373 -1.476) 6.247 1.467 ( -2.957 2.684 -0.058) 3.994 1.573 ( 1.150 -4.615 0.631) 4.798 1.633 ( -1.614 1.020 -0.847) 2.088 1.640 ( -1.717 -0.463 -1.197) 2.144 1.849 ( 2.920 2.889 -1.276) 4.301 1.886 ( 2.736 -0.663 -1.752) 3.316 2.076 ( -3.041 6.249 2.768) 7.480 2.137 ( -0.414 3.032 -0.381) 3.084 2.193 ( 2.361 -0.550 3.624) 4.361 2.230 ( 1.419 -3.499 -0.527) 3.812 2.414 ( 1.148 3.994 2.201) 4.703 2.470 ( 2.652 -1.430 1.016) 3.179 2.596 ( -3.877 -0.828 1.089) 4.111 2.634 ( -2.758 -3.863 -0.447) 4.768 2.908 ( 2.113 3.817 0.073) 4.363 2.962 ( 1.929 -0.842 -0.342) 2.132 3.165 ( 1.110 3.060 0.308) 3.270 3.249 ( -0.557 -4.660 -0.657) 4.739 3.529 ( -2.126 9.266 -0.828) 9.543 3.609 ( -0.419 4.577 0.416) 4.615 3.672 ( 1.421 0.066 0.957) 1.714 3.687 ( 1.907 -3.086 0.523) 3.665 3.887 ( -0.224 5.634 -0.583) 5.668 3.944 ( -0.999 0.455 -0.684) 1.293 4.035 ( -0.264 6.206 -0.396) 6.225 4.084 ( -0.382 1.981 -0.363) 2.050 4.435 ( 0.683 0.295 -0.137) 0.757 4.480 ( 0.207 -3.700 0.350) 3.723 4.585 ( -1.310 -1.875 0.405) 2.323 4.637 ( -0.561 -6.770 -0.209) 6.796 6.614 ( -0.083 -0.606 0.054) 0.614 6.634 ( 0.105 -2.364 0.142) 2.370 12.078 ( -0.700 2.026 0.461) 2.192 12.150 ( 0.036 -4.890 -0.063) 4.890 12.589 ( 2.132 -0.895 0.090) 2.314 12.609 ( 1.832 -2.748 -1.455) 3.609 12.828 ( -0.345 2.211 0.319) 2.260 12.850 ( 0.536 -0.428 0.518) 0.859 ======================= Grid point 31 (20/104) ======================= q-point: (-0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 0.000 3.278 -0.000) 3.278 1.104 ( 0.000 -5.572 0.000) 5.572 1.399 ( -0.000 3.622 -0.000) 3.622 1.413 ( 0.000 2.870 0.000) 2.870 1.491 ( 0.000 4.787 -0.000) 4.787 1.589 ( 0.000 -4.971 0.000) 4.971 1.621 ( 0.000 0.589 -0.000) 0.589 1.622 ( -0.000 -0.151 0.000) 0.151 1.884 ( -0.000 1.603 -0.000) 1.603 1.891 ( 0.000 1.351 0.000) 1.351 2.062 ( -0.000 5.865 0.000) 5.865 2.126 ( 0.000 1.900 -0.000) 1.900 2.225 ( -0.000 0.685 0.000) 0.685 2.255 ( 0.000 -4.381 0.000) 4.381 2.440 ( 0.000 4.729 0.000) 4.729 2.505 ( 0.000 -0.253 0.000) 0.253 2.557 ( -0.000 -2.032 0.000) 2.032 2.599 ( -0.000 -4.871 -0.000) 4.871 2.934 ( -0.000 5.039 0.000) 5.039 2.975 ( 0.000 1.240 -0.000) 1.240 3.190 ( 0.000 -0.585 0.000) 0.585 3.216 ( -0.000 -2.538 0.000) 2.538 3.506 ( -0.000 9.682 -0.000) 9.682 3.602 ( 0.000 2.995 0.000) 2.995 3.697 ( -0.000 -1.095 -0.000) 1.095 3.704 ( 0.000 -0.546 0.000) 0.546 3.885 ( -0.000 4.476 0.000) 4.476 3.930 ( 0.000 0.764 0.000) 0.764 4.032 ( 0.000 6.125 0.000) 6.125 4.079 ( 0.000 2.196 -0.000) 2.196 4.443 ( 0.000 0.182 0.000) 0.182 4.484 ( 0.000 -3.579 -0.000) 3.579 4.574 ( 0.000 -1.603 -0.000) 1.603 4.631 ( 0.000 -6.838 0.000) 6.838 6.613 ( 0.000 -0.513 0.000) 0.513 6.635 ( 0.000 -2.451 0.000) 2.451 12.072 ( 0.000 2.304 0.000) 2.304 12.150 ( 0.000 -5.101 -0.000) 5.101 12.614 ( 0.000 -1.887 0.000) 1.887 12.616 ( -0.000 -1.739 -0.000) 1.739 12.826 ( 0.000 2.620 -0.000) 2.620 12.858 ( 0.000 -0.851 0.000) 0.851 ======================= Grid point 63 (21/104) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.364 ( -4.442 0.000 18.482) 19.008 0.396 ( -15.196 0.000 20.251) 25.318 0.608 ( -0.244 0.000 30.958) 30.959 1.056 ( 0.426 0.000 3.523) 3.549 1.404 ( -0.890 0.000 4.406) 4.495 1.426 ( 6.827 0.000 6.530) 9.447 1.553 ( 0.195 0.000 -6.145) 6.148 1.635 ( 1.657 0.000 -4.338) 4.644 1.715 ( 9.326 0.000 -10.580) 14.104 1.775 ( 1.135 0.000 0.952) 1.482 2.028 ( -1.258 0.000 -2.568) 2.859 2.031 ( -1.495 0.000 2.147) 2.617 2.121 ( -2.591 0.000 2.410) 3.539 2.157 ( 0.993 0.000 -1.519) 1.815 2.287 ( 0.163 0.000 -0.892) 0.906 2.471 ( 0.349 0.000 -6.025) 6.035 2.699 ( -1.095 0.000 1.788) 2.097 2.743 ( -0.484 0.000 -2.026) 2.083 2.937 ( 3.652 0.000 -1.151) 3.829 2.948 ( 0.073 0.000 -0.581) 0.586 2.981 ( 6.808 0.000 1.077) 6.892 3.067 ( 0.548 0.000 -1.162) 1.285 3.178 ( -0.832 0.000 3.153) 3.261 3.410 ( 0.250 0.000 2.296) 2.310 3.521 ( 0.539 0.000 -2.045) 2.115 3.626 ( -7.782 0.000 -0.041) 7.782 3.636 ( 0.337 0.000 0.320) 0.465 3.644 ( 0.327 0.000 0.635) 0.714 3.855 ( 2.297 0.000 0.983) 2.499 3.891 ( -9.582 0.000 -2.618) 9.934 4.606 ( 1.019 0.000 -0.141) 1.029 4.656 ( -2.890 0.000 1.325) 3.179 4.885 ( -0.398 0.000 -0.022) 0.399 5.050 ( 5.577 0.000 -2.519) 6.120 6.729 ( 0.245 0.000 0.119) 0.272 6.746 ( 0.672 0.000 0.108) 0.681 12.162 ( 1.162 0.000 0.907) 1.475 12.496 ( 0.337 0.000 -1.789) 1.821 12.573 ( -0.522 0.000 1.315) 1.415 12.636 ( 0.318 0.000 0.084) 0.329 12.760 ( 5.235 0.000 -0.446) 5.254 12.931 ( -15.522 0.000 -1.044) 15.557 ======================= Grid point 64 (22/104) ======================= q-point: ( 0.12 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.310 ( 9.650 0.000 7.879) 12.457 0.465 ( 3.111 0.000 15.304) 15.617 0.975 ( 12.669 0.000 23.452) 26.655 1.087 ( -0.057 0.000 4.252) 4.252 1.401 ( -2.525 0.000 4.781) 5.407 1.493 ( -2.307 0.000 -6.262) 6.674 1.593 ( 4.869 0.000 9.867) 11.003 1.633 ( 1.143 0.000 -4.549) 4.691 1.744 ( 1.436 0.000 -9.903) 10.007 1.796 ( 0.354 0.000 1.387) 1.432 1.976 ( -1.617 0.000 -5.037) 5.290 1.998 ( -2.188 0.000 -1.740) 2.795 2.106 ( -1.282 0.000 5.657) 5.801 2.170 ( 0.918 0.000 -0.278) 0.959 2.269 ( -1.993 0.000 0.353) 2.024 2.450 ( 3.308 0.000 -5.984) 6.838 2.696 ( -0.362 0.000 1.689) 1.727 2.702 ( -0.513 0.000 -2.849) 2.895 2.901 ( -1.716 0.000 -2.887) 3.359 2.949 ( 0.408 0.000 -0.763) 0.865 3.099 ( 2.479 0.000 0.771) 2.596 3.185 ( -0.646 0.000 3.269) 3.332 3.200 ( 8.241 0.000 -2.387) 8.580 3.373 ( -14.452 0.000 4.301) 15.079 3.441 ( 1.578 0.000 -4.603) 4.866 3.510 ( -0.243 0.000 -2.040) 2.054 3.648 ( 0.583 0.000 0.456) 0.740 3.656 ( 0.549 0.000 0.572) 0.793 3.817 ( 0.554 0.000 2.019) 2.093 3.936 ( 4.307 0.000 0.052) 4.307 4.563 ( -2.882 0.000 1.778) 3.386 4.681 ( 0.783 0.000 1.811) 1.973 4.868 ( -1.501 0.000 0.276) 1.526 5.056 ( -1.098 0.000 -3.786) 3.942 6.737 ( 0.302 0.000 0.139) 0.332 6.764 ( 1.164 0.000 -1.223) 1.689 12.177 ( -0.009 0.000 1.101) 1.101 12.504 ( 1.759 0.000 -1.703) 2.448 12.547 ( -11.381 0.000 4.794) 12.349 12.580 ( 0.396 0.000 1.179) 1.244 12.683 ( 2.757 0.000 1.844) 3.317 12.975 ( 5.579 0.000 -4.426) 7.121 ======================= Grid point 65 (23/104) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 6.689 0.000 11.052) 12.919 0.681 ( 24.449 0.000 -3.907) 24.759 1.097 ( -1.828 0.000 3.746) 4.169 1.300 ( 9.418 0.000 14.274) 17.101 1.362 ( -4.964 0.000 1.249) 5.119 1.410 ( -2.487 0.000 -1.983) 3.181 1.624 ( 1.402 0.000 -4.819) 5.019 1.654 ( -2.433 0.000 -13.711) 13.925 1.701 ( -0.212 0.000 9.692) 9.695 1.800 ( -1.157 0.000 0.751) 1.380 1.921 ( -0.028 0.000 -5.282) 5.282 1.968 ( -1.136 0.000 0.986) 1.504 2.148 ( 1.715 0.000 6.418) 6.643 2.182 ( 0.318 0.000 0.396) 0.508 2.238 ( -1.508 0.000 1.084) 1.857 2.490 ( 3.089 0.000 -1.289) 3.347 2.705 ( 2.076 0.000 -2.759) 3.453 2.706 ( 0.122 0.000 1.916) 1.920 2.878 ( 2.085 0.000 -4.482) 4.943 2.953 ( 0.592 0.000 -0.830) 1.020 3.083 ( -8.769 0.000 -2.951) 9.252 3.138 ( -5.736 0.000 7.303) 9.286 3.194 ( -0.588 0.000 3.079) 3.135 3.306 ( 2.678 0.000 -2.265) 3.507 3.468 ( 3.279 0.000 -3.435) 4.749 3.489 ( -0.591 0.000 -1.830) 1.923 3.659 ( 0.373 0.000 0.181) 0.415 3.670 ( 0.659 0.000 0.084) 0.665 3.857 ( 2.168 0.000 0.909) 2.351 3.996 ( 2.430 0.000 -1.312) 2.761 4.537 ( -1.168 0.000 1.031) 1.558 4.689 ( -0.761 0.000 1.387) 1.582 4.838 ( -2.191 0.000 1.200) 2.498 5.003 ( -1.843 0.000 -2.964) 3.491 6.739 ( -0.056 0.000 -0.276) 0.281 6.773 ( 0.647 0.000 -0.777) 1.011 12.170 ( -1.857 0.000 1.172) 2.197 12.417 ( -5.470 0.000 1.556) 5.687 12.534 ( 2.457 0.000 -1.309) 2.784 12.599 ( 0.780 0.000 1.027) 1.290 12.770 ( 4.367 0.000 2.663) 5.115 13.021 ( 2.791 0.000 -3.360) 4.368 ======================= Grid point 66 (24/104) ======================= q-point: ( 0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 6.240 0.000 8.052) 10.186 1.057 ( 17.313 0.000 -4.541) 17.898 1.059 ( -4.322 0.000 1.416) 4.548 1.257 ( -4.666 0.000 -1.722) 4.973 1.379 ( -1.850 0.000 2.720) 3.290 1.468 ( -2.221 0.000 -7.992) 8.295 1.535 ( 5.633 0.000 -2.029) 5.987 1.629 ( 2.549 0.000 -5.265) 5.850 1.738 ( -0.685 0.000 5.929) 5.968 1.754 ( -2.521 0.000 -2.821) 3.784 1.925 ( 2.207 0.000 -1.115) 2.472 1.958 ( -0.848 0.000 3.571) 3.670 2.185 ( -0.300 0.000 0.517) 0.598 2.201 ( -2.014 0.000 0.020) 2.014 2.224 ( -0.677 0.000 4.327) 4.380 2.541 ( 1.822 0.000 1.018) 2.087 2.721 ( -0.038 0.000 2.231) 2.231 2.733 ( 1.274 0.000 3.156) 3.404 2.825 ( -5.056 0.000 -6.608) 8.320 2.959 ( 0.605 0.000 -0.698) 0.924 2.991 ( 1.367 0.000 2.045) 2.460 3.074 ( -5.423 0.000 3.498) 6.454 3.200 ( -0.775 0.000 2.627) 2.739 3.348 ( 4.092 0.000 -2.548) 4.820 3.470 ( -0.237 0.000 -1.517) 1.535 3.501 ( 1.649 0.000 -1.585) 2.287 3.662 ( 0.061 0.000 -0.459) 0.463 3.678 ( 0.367 0.000 -0.389) 0.534 3.896 ( 1.978 0.000 -0.946) 2.192 4.005 ( -0.126 0.000 -2.486) 2.489 4.528 ( -0.260 0.000 0.173) 0.313 4.679 ( -1.003 0.000 0.937) 1.372 4.808 ( -2.129 0.000 1.814) 2.797 4.964 ( -0.437 0.000 -2.109) 2.153 6.733 ( -0.184 0.000 -0.585) 0.613 6.779 ( 0.371 0.000 -0.469) 0.598 12.123 ( -3.694 0.000 1.077) 3.848 12.361 ( -0.921 0.000 -1.578) 1.827 12.571 ( 2.055 0.000 -0.776) 2.197 12.617 ( 0.373 0.000 0.885) 0.960 12.851 ( 2.214 0.000 2.260) 3.164 13.053 ( 2.423 0.000 -0.319) 2.444 ======================= Grid point 67 (25/104) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( -7.273 0.000 3.739) 8.178 1.009 ( 1.479 0.000 0.924) 1.744 1.168 ( -1.654 0.000 -8.786) 8.941 1.212 ( 0.360 0.000 0.902) 0.971 1.290 ( -4.747 0.000 -12.894) 13.740 1.381 ( 0.526 0.000 2.629) 2.681 1.629 ( 0.727 0.000 -6.184) 6.227 1.687 ( 2.067 0.000 3.306) 3.899 1.710 ( 0.743 0.000 -3.510) 3.588 1.794 ( 8.098 0.000 0.143) 8.099 1.968 ( 2.169 0.000 1.419) 2.592 1.991 ( 0.754 0.000 5.556) 5.607 2.107 ( -8.088 0.000 1.182) 8.174 2.179 ( -0.449 0.000 -0.071) 0.455 2.200 ( -2.832 0.000 0.618) 2.899 2.532 ( -2.824 0.000 -1.546) 3.220 2.704 ( -1.155 0.000 -1.615) 1.985 2.731 ( -0.601 0.000 2.513) 2.584 2.833 ( 2.211 0.000 4.675) 5.171 2.965 ( 0.401 0.000 -0.507) 0.647 2.978 ( -2.808 0.000 4.590) 5.381 3.082 ( 3.207 0.000 0.124) 3.210 3.198 ( -1.118 0.000 2.259) 2.521 3.416 ( 3.948 0.000 -1.759) 4.322 3.464 ( 0.642 0.000 -1.312) 1.461 3.512 ( 1.360 0.000 -0.536) 1.462 3.656 ( -0.211 0.000 -0.932) 0.956 3.677 ( -0.143 0.000 -0.754) 0.767 3.910 ( 0.479 0.000 -2.499) 2.545 3.967 ( -1.540 0.000 -3.523) 3.845 4.526 ( -0.194 0.000 0.272) 0.334 4.668 ( -0.717 0.000 0.408) 0.825 4.788 ( -0.993 0.000 1.584) 1.870 4.966 ( 1.636 0.000 -0.898) 1.866 6.728 ( 0.071 0.000 -0.552) 0.557 6.779 ( 0.110 0.000 -0.667) 0.676 12.067 ( -2.347 0.000 -0.303) 2.367 12.353 ( 1.153 0.000 -2.198) 2.482 12.593 ( 0.616 0.000 -0.467) 0.773 12.622 ( -0.412 0.000 0.887) 0.978 12.867 ( -1.416 0.000 0.851) 1.652 13.109 ( 2.442 0.000 3.033) 3.894 ======================= Grid point 68 (26/104) ======================= q-point: (-0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( -11.403 0.000 3.306) 11.872 0.929 ( -12.681 0.000 -16.115) 20.506 1.035 ( -0.169 0.000 1.341) 1.352 1.178 ( -1.691 0.000 -7.352) 7.544 1.261 ( 2.842 0.000 2.197) 3.592 1.436 ( 3.890 0.000 1.450) 4.152 1.596 ( 0.777 0.000 -5.996) 6.046 1.615 ( -11.121 0.000 4.529) 12.008 1.721 ( 2.138 0.000 -3.439) 4.050 1.921 ( -10.350 0.000 -2.517) 10.652 1.948 ( 4.555 0.000 2.677) 5.284 2.015 ( 1.401 0.000 2.449) 2.821 2.058 ( 2.269 0.000 6.354) 6.747 2.170 ( -0.076 0.000 -1.382) 1.384 2.191 ( 1.518 0.000 -0.213) 1.533 2.472 ( -1.256 0.000 -1.782) 2.180 2.713 ( 2.984 0.000 -3.170) 4.354 2.731 ( -1.168 0.000 2.701) 2.942 2.851 ( -1.303 0.000 2.424) 2.752 2.966 ( 0.034 0.000 -0.429) 0.430 3.008 ( 1.553 0.000 0.934) 1.812 3.132 ( 1.308 0.000 3.658) 3.885 3.189 ( -1.355 0.000 2.251) 2.627 3.428 ( -1.732 0.000 1.364) 2.205 3.476 ( 1.500 0.000 -1.346) 2.015 3.593 ( 7.205 0.000 -0.288) 7.210 3.645 ( -0.306 0.000 -0.935) 0.983 3.665 ( -0.573 0.000 -0.864) 1.037 3.873 ( -2.902 0.000 -1.635) 3.331 3.919 ( -0.469 0.000 -5.937) 5.955 4.532 ( 0.390 0.000 2.244) 2.278 4.654 ( -0.902 0.000 -0.451) 1.008 4.797 ( 0.966 0.000 1.100) 1.464 5.000 ( 2.239 0.000 -0.813) 2.382 6.726 ( 0.042 0.000 -0.530) 0.531 6.777 ( 0.286 0.000 -0.916) 0.960 12.041 ( 0.276 0.000 -1.567) 1.591 12.370 ( 1.855 0.000 -1.173) 2.195 12.583 ( -1.171 0.000 -0.685) 1.357 12.616 ( -0.963 0.000 1.155) 1.504 12.822 ( -3.736 0.000 0.782) 3.817 13.168 ( 1.426 0.000 4.010) 4.257 ======================= Grid point 69 (27/104) ======================= q-point: (-0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( -12.014 0.000 7.819) 14.334 0.555 ( -16.527 0.000 -14.276) 21.839 1.032 ( -0.704 0.000 1.302) 1.480 1.122 ( -4.882 0.000 3.485) 5.999 1.324 ( 2.218 0.000 3.048) 3.769 1.371 ( -15.896 0.000 4.616) 16.552 1.519 ( 4.452 0.000 -1.460) 4.685 1.593 ( 2.642 0.000 -4.689) 5.382 1.735 ( 1.433 0.000 -2.501) 2.882 1.742 ( -4.009 0.000 -10.226) 10.984 2.028 ( 1.507 0.000 6.714) 6.882 2.046 ( 0.354 0.000 2.099) 2.129 2.114 ( -0.989 0.000 5.809) 5.892 2.160 ( 0.489 0.000 -2.691) 2.735 2.229 ( 3.264 0.000 -1.733) 3.696 2.454 ( -0.015 0.000 -3.186) 3.186 2.723 ( -1.503 0.000 2.642) 3.040 2.766 ( 5.216 0.000 -5.244) 7.396 2.844 ( -0.537 0.000 0.942) 1.084 2.961 ( -0.249 0.000 -0.438) 0.503 2.998 ( -1.623 0.000 -1.503) 2.213 3.179 ( 0.147 0.000 4.013) 4.016 3.180 ( -1.291 0.000 2.538) 2.847 3.402 ( -1.870 0.000 2.000) 2.738 3.498 ( 1.763 0.000 -1.585) 2.371 3.636 ( -0.164 0.000 -0.499) 0.525 3.648 ( -0.641 0.000 -0.591) 0.872 3.726 ( 3.813 0.000 2.893) 4.786 3.817 ( 0.562 0.000 -1.567) 1.665 3.868 ( -0.839 0.000 -5.821) 5.881 4.576 ( 1.754 0.000 5.522) 5.794 4.626 ( -1.353 0.000 -1.827) 2.273 4.832 ( 2.100 0.000 0.847) 2.264 5.024 ( 1.063 0.000 -2.354) 2.583 6.724 ( 0.067 0.000 -0.270) 0.278 6.776 ( 0.245 0.000 -1.403) 1.424 12.057 ( 2.454 0.000 -1.573) 2.915 12.408 ( 2.325 0.000 1.628) 2.839 12.549 ( -1.716 0.000 -1.118) 2.048 12.600 ( -1.502 0.000 1.347) 2.017 12.751 ( -4.528 0.000 1.182) 4.680 13.209 ( 0.609 0.000 2.859) 2.923 ======================= Grid point 70 (28/104) ======================= q-point: (-0.12 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.261 ( -6.581 0.000 11.251) 13.035 0.401 ( -10.636 0.000 14.527) 18.004 0.876 ( -28.616 0.000 22.160) 36.193 1.034 ( -0.145 0.000 2.215) 2.220 1.298 ( 4.929 0.000 -1.488) 5.149 1.377 ( 0.968 0.000 3.854) 3.974 1.562 ( 2.705 0.000 -5.272) 5.925 1.623 ( 2.642 0.000 -3.399) 4.305 1.650 ( 2.320 0.000 -11.833) 12.058 1.748 ( 1.354 0.000 -0.535) 1.456 2.052 ( -0.559 0.000 0.255) 0.615 2.060 ( -3.120 0.000 5.651) 6.455 2.128 ( -0.209 0.000 3.804) 3.810 2.154 ( 0.814 0.000 -2.765) 2.882 2.276 ( 2.290 0.000 -1.326) 2.646 2.437 ( 2.439 0.000 -4.147) 4.811 2.711 ( -1.508 0.000 2.240) 2.700 2.773 ( -1.619 0.000 -3.067) 3.468 2.876 ( 3.296 0.000 -1.144) 3.489 2.953 ( -0.227 0.000 -0.466) 0.518 2.962 ( -0.605 0.000 -1.635) 1.743 3.146 ( -5.375 0.000 0.066) 5.375 3.176 ( -1.055 0.000 2.881) 3.069 3.395 ( -0.294 0.000 2.031) 2.053 3.516 ( 1.332 0.000 -1.873) 2.298 3.633 ( -0.017 0.000 -0.036) 0.040 3.638 ( -0.121 0.000 0.100) 0.157 3.701 ( -3.449 0.000 0.568) 3.495 3.830 ( 0.140 0.000 -2.407) 2.412 3.943 ( 7.806 0.000 0.368) 7.815 4.588 ( -0.654 0.000 -2.373) 2.462 4.661 ( 2.835 0.000 5.295) 6.006 4.876 ( 1.726 0.000 0.999) 1.994 4.999 ( -1.262 0.000 -2.802) 3.073 6.727 ( 0.232 0.000 0.158) 0.281 6.761 ( -0.915 0.000 -1.809) 2.027 12.110 ( 3.685 0.000 0.060) 3.685 12.505 ( 6.904 0.000 7.116) 9.915 12.514 ( -1.067 0.000 -1.554) 1.885 12.582 ( -1.345 0.000 1.392) 1.936 12.684 ( -3.383 0.000 1.731) 3.800 13.205 ( -2.808 0.000 -4.346) 5.174 ======================= Grid point 71 (29/104) ======================= q-point: ( 0.00 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.448 ( 1.825 5.861 16.350) 17.464 0.486 ( -9.984 11.825 11.646) 19.368 0.902 ( -3.627 20.911 19.887) 29.084 1.281 ( -1.337 8.757 -11.091) 14.195 1.385 ( 3.259 -0.673 3.646) 4.936 1.429 ( 0.834 1.159 3.344) 3.636 1.621 ( 1.352 4.056 -6.412) 7.707 1.662 ( 1.354 2.490 -4.298) 5.148 1.769 ( 3.561 -0.361 -1.533) 3.894 1.790 ( 5.565 4.272 -5.089) 8.667 2.003 ( -2.733 -0.168 0.961) 2.901 2.031 ( -1.592 -0.163 -1.143) 1.967 2.137 ( -1.028 2.144 1.920) 3.056 2.214 ( 0.280 4.305 -0.486) 4.341 2.262 ( 0.186 -1.366 -1.955) 2.393 2.469 ( -0.032 0.693 -3.048) 3.126 2.711 ( -0.791 -2.031 -1.562) 2.681 2.801 ( -0.508 7.482 3.139) 8.130 2.889 ( 2.598 -2.040 -0.555) 3.349 2.946 ( -1.011 -2.931 1.544) 3.464 2.989 ( 4.313 -0.706 -0.499) 4.399 3.166 ( 0.968 6.414 -0.581) 6.513 3.252 ( -0.277 4.814 0.759) 4.881 3.394 ( 0.793 -0.149 2.526) 2.651 3.511 ( -3.967 0.376 0.182) 3.989 3.548 ( -2.938 0.531 1.010) 3.152 3.690 ( 0.489 3.986 2.094) 4.529 3.763 ( -0.239 7.073 -0.711) 7.112 3.850 ( -1.283 -0.177 0.616) 1.434 3.913 ( 0.512 3.107 -3.026) 4.367 4.540 ( -1.254 -4.372 0.470) 4.573 4.616 ( 0.942 -2.890 1.934) 3.603 4.846 ( 0.157 -3.434 -0.442) 3.466 4.962 ( 2.029 -5.998 -0.437) 6.348 6.706 ( 0.263 -2.138 -0.107) 2.157 6.722 ( 0.311 -2.145 0.346) 2.195 12.125 ( 1.887 -2.114 -0.406) 2.863 12.402 ( -0.284 -6.614 1.784) 6.856 12.581 ( -1.288 0.537 1.770) 2.254 12.604 ( -0.764 -3.383 0.591) 3.519 12.744 ( 2.703 -0.695 -0.300) 2.807 12.921 ( -6.234 -0.283 -0.268) 6.246 ======================= Grid point 72 (30/104) ======================= q-point: ( 0.12 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 8.432 13.179 4.947) 16.409 0.642 ( 6.050 10.492 11.483) 16.689 1.067 ( 5.893 9.135 16.691) 19.919 1.194 ( -2.817 7.006 -0.973) 7.613 1.418 ( -0.183 2.203 4.367) 4.894 1.483 ( 0.626 0.236 -0.882) 1.107 1.614 ( 1.134 1.715 -0.735) 2.183 1.648 ( 0.732 1.332 -5.253) 5.469 1.787 ( -1.773 2.470 -4.455) 5.394 1.812 ( 1.951 -0.753 0.239) 2.104 1.958 ( -1.610 3.338 -2.039) 4.230 2.016 ( -0.048 -1.232 0.347) 1.281 2.128 ( -1.177 2.881 3.024) 4.339 2.211 ( -1.432 2.787 1.430) 3.444 2.262 ( 0.642 0.620 -0.524) 1.035 2.444 ( 1.681 -0.110 -4.125) 4.455 2.669 ( -0.482 -2.462 -2.476) 3.525 2.813 ( -0.216 9.185 2.659) 9.564 2.874 ( -1.573 -1.671 -1.482) 2.732 2.967 ( 1.092 -0.839 -1.496) 2.034 3.115 ( 4.462 0.787 2.471) 5.161 3.186 ( -0.236 -1.638 1.483) 2.222 3.266 ( 1.332 4.094 1.381) 4.522 3.344 ( -5.745 2.538 -6.007) 8.691 3.427 ( -1.804 2.949 3.475) 4.902 3.556 ( 1.601 3.017 -1.377) 3.683 3.717 ( 0.957 5.439 1.180) 5.647 3.758 ( -0.031 6.630 -1.251) 6.747 3.812 ( -0.581 0.212 0.573) 0.843 3.952 ( 3.201 1.870 -0.885) 3.811 4.517 ( -1.486 -3.635 1.364) 4.157 4.650 ( 0.748 -2.878 1.605) 3.379 4.833 ( -1.315 -3.393 0.149) 3.642 4.973 ( -0.170 -6.731 -2.139) 7.065 6.713 ( 0.298 -2.290 -0.143) 2.313 6.736 ( 0.972 -2.384 -0.336) 2.596 12.149 ( 0.792 -2.142 -0.139) 2.288 12.389 ( -2.461 -6.425 1.884) 7.133 12.564 ( -0.582 1.003 0.911) 1.475 12.634 ( 2.839 -3.052 0.452) 4.192 12.716 ( -2.945 5.545 1.384) 6.429 12.909 ( 3.057 -4.408 -2.299) 5.836 ======================= Grid point 73 (31/104) ======================= q-point: ( 0.25 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 14.237 8.662 3.222) 16.973 0.838 ( 11.944 11.655 3.881) 17.133 1.158 ( -2.437 4.332 3.520) 6.091 1.233 ( 2.720 -2.328 6.644) 7.547 1.425 ( -3.805 2.520 -4.743) 6.582 1.462 ( 1.590 5.681 5.552) 8.101 1.618 ( 0.085 1.190 -4.711) 4.860 1.643 ( 1.695 -1.917 -4.960) 5.581 1.716 ( -2.305 0.923 0.297) 2.501 1.849 ( 0.413 2.266 1.936) 3.009 1.906 ( -2.449 2.336 -1.087) 3.555 2.030 ( 0.484 2.516 -0.466) 2.604 2.138 ( -0.574 0.423 1.906) 2.035 2.196 ( -0.951 2.723 7.120) 7.682 2.284 ( 2.009 2.897 -0.944) 3.649 2.472 ( 2.694 -1.268 -0.974) 3.132 2.686 ( 3.328 -1.987 -3.184) 5.017 2.817 ( -0.457 6.097 0.933) 6.185 2.855 ( 0.376 0.749 -0.491) 0.971 2.943 ( -2.744 -2.063 -2.852) 4.463 3.088 ( -8.680 -1.197 4.530) 9.864 3.153 ( -1.792 6.661 1.844) 7.140 3.271 ( 2.142 4.021 -3.884) 5.987 3.349 ( 4.103 2.586 -0.377) 4.865 3.408 ( -1.288 1.142 -0.132) 1.727 3.575 ( 1.456 4.421 -1.560) 4.909 3.734 ( 0.482 5.949 0.156) 5.971 3.743 ( -0.343 6.628 -1.258) 6.755 3.842 ( 2.290 -1.276 0.989) 2.801 3.990 ( 1.507 -0.203 -1.420) 2.081 4.507 ( -0.510 -2.644 0.793) 2.807 4.658 ( -0.632 -2.915 1.160) 3.201 4.805 ( -2.093 -3.218 1.135) 4.003 4.942 ( -1.126 -5.541 -2.414) 6.148 6.713 ( -0.088 -2.404 -0.355) 2.432 6.748 ( 0.669 -2.252 -0.474) 2.396 12.146 ( -1.430 -2.018 0.535) 2.530 12.349 ( -2.250 -4.667 0.564) 5.212 12.577 ( 1.468 2.123 -0.019) 2.581 12.664 ( -0.088 4.357 -0.164) 4.361 12.731 ( 2.985 -2.665 2.542) 4.741 12.949 ( 2.770 -5.818 -1.996) 6.746 ======================= Grid point 74 (32/104) ======================= q-point: ( 0.38 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 3.918 7.032 6.384) 10.274 1.122 ( 12.473 6.333 -2.077) 14.142 1.143 ( -0.043 6.408 2.124) 6.751 1.237 ( -3.205 -0.166 -2.703) 4.196 1.344 ( -1.684 -3.105 0.749) 3.611 1.514 ( -1.350 3.648 -4.174) 5.705 1.553 ( 1.996 2.273 -4.030) 5.039 1.664 ( 3.700 2.071 -4.368) 6.088 1.728 ( 0.350 0.040 4.238) 4.253 1.816 ( -1.802 5.342 -1.677) 5.882 1.904 ( 0.203 -0.928 2.763) 2.922 2.022 ( -0.549 3.076 0.547) 3.172 2.114 ( -2.554 -0.198 1.952) 3.221 2.250 ( 0.336 3.112 2.957) 4.306 2.309 ( 0.855 4.287 -0.735) 4.433 2.521 ( 1.875 -1.679 0.751) 2.626 2.720 ( 0.556 -0.984 1.991) 2.289 2.786 ( -5.127 -0.020 -0.690) 5.173 2.843 ( 0.992 4.638 -1.987) 5.142 2.894 ( 0.839 -5.319 -0.371) 5.397 3.015 ( -2.686 3.399 3.939) 5.855 3.108 ( -3.870 7.281 1.912) 8.465 3.302 ( 3.289 2.766 -3.084) 5.289 3.381 ( 0.065 6.213 0.362) 6.224 3.413 ( 1.640 -1.985 -0.517) 2.626 3.589 ( 1.020 5.008 -1.396) 5.298 3.731 ( -0.055 5.893 -1.010) 5.980 3.742 ( 0.289 5.998 -0.065) 6.005 3.887 ( 2.336 -0.812 -0.784) 2.594 3.985 ( -0.750 -1.484 -2.211) 2.767 4.506 ( 0.053 -2.035 0.076) 2.037 4.650 ( -0.839 -2.774 0.747) 2.992 4.774 ( -2.110 -3.180 1.707) 4.181 4.914 ( -0.167 -4.670 -1.838) 5.021 6.707 ( -0.166 -2.367 -0.500) 2.425 6.755 ( 0.338 -2.250 -0.463) 2.322 12.106 ( -3.066 -1.484 0.676) 3.473 12.326 ( -0.019 -3.023 -1.377) 3.322 12.607 ( 1.647 2.526 -0.121) 3.018 12.660 ( -0.320 3.959 0.238) 3.979 12.797 ( 1.965 -4.965 1.596) 5.573 12.990 ( 2.448 -5.381 0.304) 5.920 ======================= Grid point 75 (33/104) ======================= q-point: (-0.50 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( -4.490 4.750 3.888) 7.605 1.070 ( -3.187 3.316 -4.544) 6.466 1.197 ( -2.061 3.754 -1.397) 4.504 1.229 ( 0.693 4.719 -3.004) 5.637 1.360 ( 1.513 3.424 -1.548) 4.051 1.418 ( -1.421 4.438 -2.504) 5.290 1.625 ( 3.994 -1.411 -1.304) 4.432 1.678 ( 0.562 3.110 -5.308) 6.178 1.751 ( -0.579 0.910 1.643) 1.965 1.844 ( 5.523 4.797 0.959) 7.378 1.922 ( 0.277 -3.467 2.196) 4.113 2.025 ( -1.189 0.321 3.194) 3.424 2.084 ( -1.588 3.243 1.876) 4.069 2.208 ( -4.167 2.820 -1.824) 5.352 2.303 ( -0.518 5.734 -1.207) 5.882 2.512 ( -2.626 -1.514 -1.078) 3.217 2.664 ( -2.698 -2.438 -0.940) 3.756 2.796 ( -0.473 0.919 5.033) 5.138 2.869 ( 3.163 5.190 1.162) 6.188 2.916 ( 1.225 -7.103 0.555) 7.229 3.008 ( -1.635 3.182 3.944) 5.325 3.071 ( -0.069 7.694 -0.248) 7.698 3.338 ( 1.623 5.485 -0.817) 5.778 3.402 ( 2.798 0.458 -1.699) 3.305 3.426 ( -0.441 0.450 1.090) 1.259 3.596 ( 0.946 4.914 -1.274) 5.164 3.725 ( 0.093 5.915 -1.023) 6.003 3.745 ( 0.282 6.458 -0.233) 6.469 3.911 ( 1.127 0.333 -2.432) 2.701 3.940 ( -2.083 -2.394 -2.823) 4.247 4.506 ( -0.078 -1.763 0.128) 1.770 4.639 ( -0.642 -2.659 0.286) 2.750 4.754 ( -1.009 -3.239 1.458) 3.692 4.919 ( 1.435 -4.535 -0.758) 4.817 6.703 ( 0.090 -2.297 -0.458) 2.344 6.755 ( 0.075 -2.300 -0.679) 2.399 12.058 ( -1.889 -0.704 -0.390) 2.053 12.327 ( 1.104 -2.523 -1.789) 3.283 12.627 ( 0.330 2.462 -0.033) 2.484 12.655 ( -0.282 3.364 0.442) 3.404 12.812 ( -0.998 -4.894 0.524) 5.022 13.040 ( 1.747 -6.062 2.762) 6.887 ======================= Grid point 76 (34/104) ======================= q-point: (-0.38 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( -9.612 7.014 -0.486) 11.909 1.001 ( -8.042 4.306 -5.685) 10.748 1.079 ( -1.017 6.268 -2.770) 6.928 1.196 ( -2.141 3.292 -3.440) 5.220 1.354 ( 0.801 7.227 -0.376) 7.281 1.477 ( 4.056 3.301 2.651) 5.863 1.622 ( -5.265 2.234 0.535) 5.744 1.652 ( -0.135 3.022 -3.796) 4.853 1.727 ( -0.529 0.296 -0.861) 1.053 1.901 ( -3.197 -1.215 -1.361) 3.681 1.970 ( 3.524 3.015 0.028) 4.638 2.008 ( -1.053 -1.796 6.611) 6.931 2.071 ( -1.099 0.519 2.384) 2.676 2.150 ( -1.416 3.000 1.116) 3.500 2.290 ( 0.782 4.849 -3.761) 6.186 2.462 ( -0.950 -0.378 -1.373) 1.712 2.644 ( 1.638 -3.601 -2.286) 4.569 2.809 ( -0.164 0.050 2.420) 2.426 2.887 ( -0.803 5.703 -0.667) 5.798 2.983 ( 2.835 -4.109 4.307) 6.593 2.991 ( -2.473 -0.752 2.102) 3.332 3.096 ( 2.404 9.037 -0.353) 9.358 3.345 ( -0.292 7.428 -0.842) 7.481 3.415 ( -1.581 0.722 1.796) 2.500 3.451 ( 2.626 -2.369 0.314) 3.551 3.614 ( 1.807 3.291 -1.121) 3.918 3.719 ( -0.197 5.624 -1.052) 5.725 3.759 ( 1.820 7.468 -0.276) 7.691 3.863 ( -3.516 -0.915 -1.532) 3.943 3.914 ( 0.662 0.227 -4.816) 4.866 4.512 ( 0.322 -1.879 1.721) 2.569 4.626 ( -0.873 -2.623 -0.431) 2.798 4.761 ( 0.903 -3.351 0.954) 3.599 4.946 ( 1.701 -5.039 -0.642) 5.356 6.703 ( 0.164 -2.156 -0.432) 2.205 6.751 ( 0.080 -2.437 -0.882) 2.593 12.038 ( 0.375 -0.246 -1.470) 1.537 12.341 ( 1.368 -2.811 -0.983) 3.278 12.617 ( -1.212 2.184 0.122) 2.501 12.655 ( -0.188 3.932 0.311) 3.949 12.774 ( -3.220 -4.134 0.492) 5.263 13.080 ( 0.226 -7.731 3.612) 8.536 ======================= Grid point 77 (35/104) ======================= q-point: (-0.25 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( -12.362 7.156 -5.627) 15.352 0.771 ( -11.234 15.022 1.590) 18.825 1.133 ( 2.832 7.932 1.201) 8.508 1.143 ( -0.315 1.665 0.885) 1.911 1.375 ( -1.014 3.582 1.770) 4.122 1.413 ( -11.893 5.305 5.560) 14.160 1.595 ( 3.909 5.798 0.291) 6.999 1.642 ( 2.008 4.037 -5.259) 6.928 1.713 ( -0.794 -0.868 -3.675) 3.859 1.785 ( -2.365 2.633 -7.383) 8.188 2.031 ( -0.289 -0.571 4.930) 4.972 2.051 ( 1.252 0.211 4.832) 4.996 2.109 ( 3.608 -0.816 2.325) 4.369 2.135 ( -1.246 1.308 0.999) 2.065 2.280 ( 0.801 3.360 -3.556) 4.958 2.442 ( -0.506 -0.815 -2.733) 2.897 2.694 ( 4.765 -2.301 -2.770) 5.972 2.810 ( -1.435 -1.703 1.603) 2.744 2.872 ( 0.083 7.202 -1.029) 7.276 2.948 ( -2.695 -2.986 0.690) 4.082 3.036 ( 0.019 -0.423 3.411) 3.437 3.137 ( 1.989 6.852 -0.228) 7.138 3.319 ( -1.624 6.622 -1.636) 7.011 3.392 ( -2.125 0.162 1.648) 2.693 3.492 ( 1.251 -1.156 1.395) 2.201 3.638 ( 0.667 1.849 0.604) 2.057 3.700 ( -1.241 4.238 -0.948) 4.517 3.795 ( -2.254 3.208 -0.061) 3.921 3.817 ( 3.439 2.748 0.309) 4.413 3.888 ( 0.583 2.492 -5.592) 6.150 4.545 ( 1.251 -2.676 4.069) 5.028 4.600 ( -1.292 -2.477 -1.645) 3.242 4.794 ( 1.934 -3.541 0.506) 4.066 4.961 ( 0.511 -5.543 -1.596) 5.791 6.703 ( 0.163 -1.920 -0.266) 1.945 6.745 ( -0.180 -2.785 -1.064) 2.987 12.052 ( 2.106 -0.350 -1.760) 2.767 12.363 ( 1.075 -3.842 0.640) 4.040 12.595 ( -1.145 2.232 0.580) 2.575 12.651 ( -0.116 4.721 -0.268) 4.730 12.710 ( -4.025 -3.258 0.976) 5.270 13.090 ( -1.522 -9.527 3.106) 10.135 ======================= Grid point 78 (36/104) ======================= q-point: (-0.12 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.393 ( -7.445 12.169 2.720) 14.523 0.626 ( -10.197 13.068 10.514) 19.628 1.002 ( -17.500 12.630 17.045) 27.501 1.276 ( 8.001 8.056 -3.151) 11.783 1.296 ( 2.977 3.414 -2.645) 5.246 1.413 ( 0.266 3.037 2.884) 4.196 1.631 ( 1.845 3.280 -6.751) 7.729 1.651 ( 2.607 3.000 -5.264) 6.596 1.693 ( 3.952 5.215 -4.612) 8.005 1.749 ( 0.707 -0.447 -1.778) 1.965 2.033 ( -1.622 -1.674 2.783) 3.630 2.079 ( -2.285 1.796 1.159) 3.129 2.125 ( 0.584 0.826 1.944) 2.191 2.194 ( 3.184 2.259 -0.287) 3.914 2.276 ( 0.136 1.333 -1.244) 1.828 2.431 ( 2.820 -0.070 -2.852) 4.011 2.730 ( -0.369 -1.404 -1.456) 2.056 2.795 ( -1.021 1.788 2.913) 3.567 2.869 ( 0.784 1.375 -2.472) 2.935 2.928 ( 0.794 -0.595 -0.267) 1.028 3.022 ( -3.675 -1.245 2.123) 4.423 3.159 ( 0.690 6.370 -0.615) 6.437 3.271 ( -2.120 5.421 -0.683) 5.860 3.373 ( -0.693 -0.401 2.008) 2.162 3.514 ( 0.608 0.014 0.330) 0.692 3.625 ( -3.340 -0.211 1.235) 3.567 3.679 ( -0.468 3.794 1.064) 3.968 3.771 ( -0.402 6.775 -0.001) 6.787 3.845 ( -0.073 0.625 -0.371) 0.730 3.913 ( 3.602 0.973 -2.274) 4.370 4.562 ( -1.130 -2.414 -2.223) 3.470 4.594 ( 0.569 -4.332 4.053) 5.960 4.830 ( 1.625 -3.607 0.001) 3.956 4.947 ( -0.331 -4.744 -1.375) 4.950 6.706 ( 0.140 -1.925 -0.057) 1.931 6.728 ( -0.847 -2.721 -0.665) 2.926 12.087 ( 2.625 -1.243 -1.078) 3.098 12.386 ( 0.514 -5.684 2.016) 6.053 12.586 ( -0.768 0.787 1.454) 1.823 12.642 ( -2.653 -1.168 0.236) 2.909 12.673 ( 2.145 3.718 0.649) 4.341 13.049 ( -5.123 -9.272 0.941) 10.635 ======================= Grid point 79 (37/104) ======================= q-point: ( 0.00 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( -1.431 10.937 9.140) 14.325 0.783 ( -1.644 15.475 2.349) 15.739 1.214 ( -3.816 4.917 6.398) 8.926 1.354 ( 1.248 0.206 -6.014) 6.145 1.442 ( 1.258 3.998 3.256) 5.307 1.465 ( 0.182 6.454 5.227) 8.307 1.655 ( 1.624 -5.854 -2.363) 6.518 1.703 ( 1.059 2.264 -4.263) 4.942 1.738 ( 2.611 1.107 -1.342) 3.138 1.843 ( -0.219 0.485 -3.609) 3.648 2.057 ( -3.267 2.754 -1.150) 4.425 2.080 ( 2.157 7.239 1.094) 7.633 2.177 ( 0.492 1.000 0.450) 1.202 2.256 ( 0.831 1.503 -4.467) 4.786 2.310 ( -1.534 4.388 0.149) 4.651 2.488 ( -2.447 0.199 1.331) 2.793 2.688 ( 0.508 0.567 -1.218) 1.437 2.839 ( 4.082 -2.187 -0.223) 4.637 2.881 ( -1.115 -2.763 1.394) 3.290 2.892 ( 2.477 -0.317 4.507) 5.152 2.989 ( 0.496 0.057 1.348) 1.437 3.155 ( -4.141 -4.701 5.781) 8.524 3.385 ( -0.324 8.768 -1.418) 8.887 3.487 ( 1.241 7.624 0.890) 7.775 3.558 ( 0.124 0.428 0.862) 0.971 3.622 ( -0.764 6.514 -1.145) 6.658 3.773 ( -0.397 4.565 0.786) 4.649 3.881 ( 0.082 4.545 -1.055) 4.667 3.938 ( -1.294 7.989 -1.714) 8.273 3.997 ( 2.140 4.680 -1.686) 5.415 4.466 ( -1.267 -2.757 -1.031) 3.205 4.544 ( 1.409 -3.892 1.409) 4.372 4.752 ( 0.150 -5.504 -1.190) 5.633 4.819 ( 0.566 -7.929 -0.696) 7.980 6.651 ( 0.118 -2.871 -0.251) 2.884 6.668 ( 0.272 -2.933 0.379) 2.970 12.093 ( 1.634 -1.003 -1.625) 2.514 12.266 ( -0.453 -6.582 1.500) 6.765 12.519 ( 0.077 -3.771 0.164) 3.775 12.553 ( -1.816 -3.219 0.043) 3.696 12.770 ( 1.084 2.957 1.164) 3.358 12.914 ( -1.835 -0.664 0.249) 1.968 ======================= Grid point 80 (38/104) ======================= q-point: ( 0.12 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 6.495 9.468 8.303) 14.169 0.860 ( 7.512 12.997 2.379) 15.199 1.169 ( -3.443 -0.503 2.158) 4.094 1.343 ( -1.077 5.493 0.954) 5.678 1.481 ( 2.916 0.608 0.397) 3.005 1.536 ( 1.963 7.209 4.836) 8.900 1.650 ( -0.362 1.726 -5.564) 5.837 1.687 ( -0.684 -0.140 -3.941) 4.002 1.766 ( 2.091 -2.235 1.297) 3.325 1.789 ( -3.118 -0.719 -1.926) 3.735 2.016 ( -0.071 2.321 0.324) 2.344 2.095 ( -1.512 7.977 0.542) 8.137 2.189 ( 0.623 1.732 -0.635) 1.947 2.250 ( -0.880 2.224 3.256) 4.040 2.301 ( 1.229 1.855 -1.738) 2.823 2.444 ( -1.391 -0.544 0.040) 1.494 2.644 ( -2.061 1.023 -1.093) 2.548 2.854 ( -0.584 -0.031 -0.045) 0.587 2.931 ( 0.792 -0.550 1.532) 1.810 2.949 ( 0.094 -0.144 3.315) 3.319 3.083 ( 3.650 -2.907 2.859) 5.472 3.116 ( 1.458 -3.245 1.461) 3.846 3.378 ( 0.507 8.557 -2.348) 8.888 3.487 ( -1.604 7.874 -0.485) 8.050 3.574 ( -0.622 6.494 2.100) 6.854 3.612 ( 2.261 3.876 -2.778) 5.278 3.782 ( 0.573 2.198 1.731) 2.856 3.877 ( 0.308 4.843 -1.400) 5.051 3.902 ( -1.103 7.924 -1.335) 8.111 4.019 ( 1.171 4.175 -1.650) 4.639 4.447 ( -0.486 -2.737 0.038) 2.780 4.573 ( 0.577 -4.375 1.139) 4.557 4.738 ( -0.986 -5.574 -0.280) 5.667 4.815 ( -0.278 -8.335 -1.339) 8.447 6.654 ( 0.267 -2.965 -0.296) 2.991 6.678 ( 0.621 -3.081 0.185) 3.149 12.108 ( 0.823 -1.589 -1.152) 2.128 12.260 ( -1.111 -6.186 1.297) 6.417 12.540 ( 1.775 -3.214 0.335) 3.687 12.558 ( 2.594 -3.535 -0.518) 4.415 12.797 ( 0.613 2.732 1.733) 3.293 12.868 ( -2.417 0.309 -0.639) 2.519 ======================= Grid point 81 (39/104) ======================= q-point: ( 0.25 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 7.809 5.936 7.147) 12.137 1.045 ( 10.925 9.018 -0.242) 14.169 1.140 ( -0.719 -1.390 4.300) 4.576 1.331 ( -1.205 6.515 2.134) 6.960 1.479 ( -4.391 2.139 -5.363) 7.254 1.570 ( 0.131 3.176 0.206) 3.185 1.609 ( 2.000 -0.284 -2.354) 3.102 1.666 ( 1.667 3.166 -4.825) 6.007 1.735 ( -1.708 0.423 1.349) 2.217 1.828 ( 2.106 -2.916 2.897) 4.618 2.006 ( -2.008 5.386 -1.930) 6.064 2.082 ( -0.297 4.068 2.570) 4.821 2.182 ( -0.826 2.060 -0.077) 2.221 2.276 ( 0.436 3.521 7.013) 7.859 2.323 ( 1.972 1.622 -0.932) 2.718 2.452 ( 1.855 -0.745 0.341) 2.028 2.635 ( 2.002 -1.716 -2.662) 3.747 2.834 ( -1.275 1.315 -0.388) 1.872 2.875 ( -6.543 -3.280 -0.156) 7.321 2.962 ( -1.520 1.204 4.933) 5.301 3.088 ( 0.637 1.032 1.519) 1.944 3.243 ( 6.372 -0.489 -1.966) 6.687 3.356 ( -1.782 6.254 -2.993) 7.159 3.450 ( -0.782 10.577 -0.679) 10.627 3.569 ( -0.177 9.345 0.364) 9.354 3.648 ( 2.058 2.302 -0.779) 3.184 3.812 ( 1.500 -0.361 1.227) 1.971 3.875 ( 0.581 5.393 -1.561) 5.644 3.885 ( -0.271 7.649 -0.275) 7.659 4.016 ( -0.314 3.126 -1.638) 3.543 4.447 ( 0.330 -2.645 0.240) 2.676 4.579 ( -0.370 -4.539 0.703) 4.608 4.714 ( -1.796 -5.275 0.839) 5.635 4.797 ( -0.460 -8.139 -1.583) 8.304 6.654 ( -0.057 -2.910 -0.336) 2.930 6.689 ( 0.537 -3.265 -0.194) 3.314 12.104 ( -0.854 -1.686 -0.272) 1.909 12.248 ( -0.529 -5.169 0.257) 5.203 12.585 ( 2.750 -1.687 0.348) 3.244 12.620 ( 3.785 -4.744 -0.171) 6.071 12.787 ( -2.244 4.252 0.303) 4.818 12.856 ( 1.273 -1.931 0.374) 2.342 ======================= Grid point 82 (40/104) ======================= q-point: ( 0.38 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( -1.136 1.260 3.856) 4.212 1.201 ( 5.592 -3.236 4.766) 8.028 1.268 ( 8.845 7.509 0.126) 11.604 1.314 ( -3.805 5.461 -5.256) 8.480 1.338 ( -2.760 5.364 1.225) 6.155 1.574 ( 0.858 1.959 -0.872) 2.310 1.633 ( -1.758 4.167 -2.775) 5.306 1.662 ( 3.628 -1.119 -0.949) 3.913 1.769 ( 3.127 1.875 0.920) 3.760 1.851 ( -1.210 -2.036 0.257) 2.382 1.957 ( -0.716 6.688 -1.285) 6.848 2.080 ( -1.794 3.670 2.434) 4.755 2.173 ( -0.267 3.426 0.849) 3.540 2.331 ( 2.007 -0.790 0.878) 2.329 2.344 ( -0.762 4.183 0.113) 4.254 2.495 ( 1.799 -0.529 0.529) 1.949 2.669 ( 2.273 -4.528 -0.507) 5.092 2.726 ( -6.419 -4.067 -0.597) 7.623 2.836 ( 0.116 2.471 0.672) 2.564 2.948 ( -2.574 2.985 3.328) 5.158 3.126 ( 2.887 3.135 0.772) 4.331 3.272 ( -5.066 6.931 -1.466) 8.710 3.309 ( 2.880 0.401 -2.427) 3.788 3.457 ( 1.393 8.436 -1.254) 8.642 3.577 ( 0.415 9.925 0.887) 9.973 3.669 ( 0.932 2.545 -0.795) 2.825 3.846 ( 1.664 0.760 -0.032) 1.829 3.874 ( 0.312 3.429 -1.735) 3.856 3.887 ( 0.353 6.711 0.414) 6.733 3.991 ( -1.110 3.361 -1.563) 3.869 4.457 ( 0.595 -2.319 -0.078) 2.395 4.574 ( -0.470 -4.339 0.356) 4.379 4.686 ( -1.978 -5.138 1.322) 5.662 4.784 ( 0.135 -7.639 -1.173) 7.730 6.650 ( -0.112 -2.792 -0.346) 2.816 6.694 ( 0.239 -3.394 -0.441) 3.430 12.076 ( -1.817 -0.981 0.004) 2.064 12.247 ( 0.406 -4.630 -0.602) 4.686 12.633 ( 1.974 -0.713 0.312) 2.122 12.678 ( 2.165 -5.598 0.514) 6.024 12.754 ( -1.012 4.549 -0.330) 4.672 12.888 ( 1.364 -3.274 0.873) 3.652 ======================= Grid point 83 (41/104) ======================= q-point: (-0.50 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( -1.255 0.425 3.180) 3.445 1.126 ( -7.152 1.366 -5.712) 9.255 1.329 ( -0.751 5.540 3.027) 6.357 1.339 ( 0.463 5.361 -0.226) 5.386 1.403 ( 6.635 3.514 2.397) 7.881 1.553 ( -1.742 6.437 -2.959) 7.296 1.627 ( 1.618 1.070 0.512) 2.006 1.710 ( 1.271 -2.495 0.019) 2.800 1.783 ( -2.352 2.645 -2.453) 4.306 1.844 ( 2.468 -0.113 1.353) 2.817 1.976 ( 1.749 4.530 0.569) 4.889 2.058 ( -1.949 3.853 2.430) 4.954 2.168 ( -1.817 3.869 -0.888) 4.365 2.286 ( -2.600 3.519 -2.882) 5.239 2.351 ( 0.520 -0.897 -1.811) 2.087 2.504 ( -0.905 0.556 -0.353) 1.119 2.597 ( -4.246 -3.648 -0.421) 5.614 2.755 ( 2.475 -7.124 2.249) 7.870 2.839 ( -0.565 4.290 2.584) 5.040 2.945 ( 1.025 2.639 1.496) 3.202 3.166 ( -4.989 3.771 -1.322) 6.392 3.210 ( 5.410 5.939 1.199) 8.122 3.336 ( 1.489 1.546 -1.773) 2.784 3.469 ( 0.896 6.636 -1.425) 6.846 3.580 ( -1.052 9.346 0.696) 9.431 3.680 ( 0.962 3.108 -0.595) 3.307 3.856 ( -1.231 1.783 -1.952) 2.916 3.870 ( 0.926 3.425 -0.247) 3.556 3.898 ( 0.577 4.432 -0.045) 4.470 3.969 ( 0.053 5.500 -1.466) 5.692 4.464 ( 0.140 -2.038 -0.058) 2.044 4.567 ( -0.476 -4.187 -0.006) 4.214 4.665 ( -0.960 -5.123 1.088) 5.325 4.790 ( 0.950 -7.692 -0.388) 7.760 6.647 ( 0.099 -2.734 -0.313) 2.754 6.693 ( 0.036 -3.434 -0.649) 3.495 12.047 ( -0.993 -0.071 -0.533) 1.129 12.252 ( 0.629 -4.682 -0.766) 4.786 12.649 ( -0.445 -1.397 0.065) 1.467 12.706 ( 0.432 -3.417 1.342) 3.696 12.747 ( 0.182 4.121 -0.545) 4.161 12.910 ( 0.183 -5.203 1.295) 5.365 ======================= Grid point 84 (42/104) ======================= q-point: (-0.38 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( -7.969 5.142 -1.579) 9.614 1.027 ( 0.780 0.576 1.756) 2.006 1.277 ( -5.420 8.608 -2.375) 10.445 1.315 ( -1.516 7.921 0.783) 8.103 1.465 ( -1.653 2.170 -0.485) 2.770 1.566 ( 4.624 5.205 0.156) 6.964 1.651 ( 0.220 0.924 0.810) 1.248 1.694 ( -3.309 -3.220 2.719) 5.358 1.745 ( 0.339 4.393 -3.224) 5.460 1.913 ( 4.076 1.988 -1.854) 4.899 1.976 ( -2.633 -0.609 4.240) 5.029 2.065 ( -5.524 1.065 -3.022) 6.386 2.069 ( 1.583 5.119 1.454) 5.551 2.253 ( -2.252 4.579 1.873) 5.436 2.339 ( 0.361 0.466 -2.879) 2.939 2.473 ( -1.755 -0.003 -1.069) 2.055 2.571 ( 2.831 -2.116 -2.594) 4.383 2.778 ( -0.970 -3.932 2.486) 4.752 2.861 ( 0.645 -0.710 2.243) 2.440 2.981 ( 0.877 0.662 1.363) 1.750 3.075 ( -3.568 4.267 -1.206) 5.691 3.325 ( 2.161 11.430 0.291) 11.636 3.346 ( 3.986 -3.838 -0.710) 5.579 3.473 ( 0.402 6.150 -0.973) 6.239 3.545 ( -2.583 7.281 -0.124) 7.726 3.692 ( 0.236 2.902 -0.610) 2.975 3.807 ( -2.235 1.226 -1.302) 2.862 3.884 ( 0.811 6.587 0.236) 6.641 3.905 ( 0.257 4.587 -0.336) 4.606 3.974 ( 1.479 6.128 -2.193) 6.675 4.466 ( 0.106 -2.207 0.854) 2.368 4.555 ( -0.757 -4.109 -0.422) 4.199 4.670 ( 0.902 -5.188 0.629) 5.303 4.807 ( 0.923 -8.190 -0.291) 8.247 6.649 ( 0.289 -2.720 -0.269) 2.748 6.688 ( -0.141 -3.426 -0.796) 3.520 12.037 ( 0.522 0.396 -1.195) 1.363 12.259 ( 0.475 -5.065 -0.375) 5.101 12.626 ( -2.074 -2.047 0.333) 2.933 12.704 ( -1.602 -1.809 1.050) 2.635 12.749 ( 0.443 4.421 -0.558) 4.478 12.912 ( -0.907 -6.972 1.914) 7.286 ======================= Grid point 85 (43/104) ======================= q-point: (-0.25 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( -8.502 9.626 0.204) 12.844 1.008 ( -6.451 7.237 1.715) 9.846 1.197 ( -0.185 4.720 0.927) 4.814 1.314 ( 1.871 8.181 0.320) 8.398 1.433 ( -1.764 1.403 0.735) 2.371 1.547 ( -6.389 6.236 0.843) 8.967 1.661 ( -0.962 -3.866 0.228) 3.990 1.679 ( 2.343 2.169 -1.310) 3.451 1.741 ( 0.256 3.321 -2.593) 4.222 1.864 ( -2.564 5.065 -5.235) 7.722 1.978 ( -0.513 -2.287 2.546) 3.461 2.088 ( 7.003 0.152 1.568) 7.178 2.114 ( 1.631 4.214 3.241) 5.561 2.213 ( -3.160 4.493 1.290) 5.642 2.344 ( 1.652 2.774 -1.224) 3.453 2.431 ( -1.533 -0.301 -1.709) 2.315 2.640 ( 5.699 -2.429 -3.252) 6.997 2.762 ( -2.488 -2.815 2.577) 4.556 2.879 ( -0.245 -2.232 1.778) 2.864 2.967 ( -1.990 -1.852 -0.421) 2.750 3.037 ( -1.106 3.636 0.419) 3.824 3.279 ( -4.569 0.348 0.191) 4.586 3.436 ( 2.292 7.140 -0.781) 7.539 3.466 ( -0.403 8.557 -2.930) 9.054 3.519 ( 0.408 3.543 3.017) 4.672 3.668 ( -1.813 -0.328 -1.218) 2.209 3.780 ( -0.454 5.228 0.291) 5.256 3.900 ( -0.303 5.208 -0.489) 5.240 3.907 ( 1.338 6.898 0.330) 7.034 3.986 ( 1.516 6.096 -2.912) 6.924 4.483 ( 0.723 -2.994 1.970) 3.656 4.533 ( -1.043 -3.779 -1.268) 4.120 4.700 ( 2.009 -5.255 0.104) 5.627 4.816 ( 0.402 -8.290 -0.726) 8.331 6.653 ( 0.317 -2.665 -0.184) 2.690 6.677 ( -0.493 -3.458 -0.746) 3.572 12.049 ( 1.600 0.275 -1.594) 2.275 12.264 ( 0.011 -5.620 0.303) 5.628 12.582 ( -2.780 -2.839 0.390) 3.993 12.668 ( -3.098 -1.474 1.349) 3.686 12.748 ( 0.079 4.013 -1.253) 4.205 12.912 ( -0.396 -6.182 2.454) 6.663 ======================= Grid point 86 (44/104) ======================= q-point: (-0.12 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( -6.944 13.379 3.254) 15.421 0.871 ( -8.620 11.830 3.562) 15.064 1.221 ( -1.166 4.772 5.690) 7.517 1.372 ( 2.716 1.643 -2.950) 4.333 1.397 ( -1.891 6.777 2.615) 7.506 1.469 ( -2.192 3.354 2.399) 4.670 1.653 ( 0.541 -5.664 -1.735) 5.948 1.692 ( 1.396 0.629 -3.031) 3.396 1.712 ( 1.153 3.328 -4.583) 5.780 1.847 ( 1.827 5.259 -3.474) 6.562 2.011 ( 2.443 0.853 2.017) 3.281 2.138 ( -2.752 3.576 1.744) 4.837 2.161 ( 0.042 2.435 -0.695) 2.532 2.230 ( 5.368 2.080 -0.789) 5.811 2.345 ( -1.860 4.172 -0.033) 4.568 2.446 ( 4.474 1.481 0.379) 4.728 2.685 ( -0.896 -2.385 -0.719) 2.647 2.763 ( 3.571 -3.132 0.334) 4.761 2.870 ( -1.049 -1.331 0.462) 1.757 2.932 ( -2.650 -2.635 1.155) 3.911 3.006 ( -2.709 1.477 1.018) 3.249 3.197 ( -4.811 -3.164 4.053) 7.042 3.414 ( -1.776 8.653 -1.410) 8.946 3.462 ( 1.021 8.020 -0.781) 8.122 3.554 ( 0.414 3.056 1.191) 3.306 3.637 ( -0.954 1.371 0.215) 1.684 3.778 ( -0.309 5.611 0.372) 5.631 3.888 ( -0.316 4.668 -0.825) 4.751 3.939 ( 1.666 8.283 0.214) 8.452 3.987 ( 0.671 4.859 -3.095) 5.800 4.501 ( -1.425 -3.177 -1.505) 3.793 4.512 ( 1.066 -3.712 1.543) 4.159 4.738 ( 2.015 -5.274 -0.665) 5.685 4.815 ( 0.189 -7.809 -0.784) 7.851 6.656 ( -0.101 -2.724 -0.424) 2.759 6.664 ( -0.280 -3.209 0.050) 3.222 12.071 ( 1.888 -0.290 -1.709) 2.563 12.264 ( -0.331 -6.183 0.988) 6.271 12.537 ( -2.064 -3.423 0.189) 4.002 12.608 ( -3.985 -2.965 0.939) 5.055 12.749 ( 0.756 3.601 -0.256) 3.688 12.924 ( -0.120 -3.261 1.713) 3.685 ======================= Grid point 87 (45/104) ======================= q-point: ( 0.00 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( -2.160 11.900 2.834) 12.422 1.029 ( -0.027 1.903 -2.792) 3.379 1.214 ( -3.149 4.146 2.659) 5.847 1.370 ( 1.106 0.276 -0.102) 1.145 1.438 ( 0.790 -1.806 1.024) 2.222 1.454 ( 1.229 -9.499 -0.341) 9.584 1.664 ( 2.346 6.188 3.674) 7.570 1.730 ( 2.230 -1.343 -1.576) 3.043 1.766 ( -0.576 3.271 -2.346) 4.067 1.830 ( -1.438 -2.131 -1.990) 3.251 2.118 ( -1.059 2.968 -1.136) 3.350 2.165 ( 0.093 -1.366 -0.509) 1.460 2.254 ( 2.036 7.242 0.145) 7.524 2.305 ( 0.935 1.782 -3.337) 3.897 2.378 ( -3.681 2.475 0.368) 4.451 2.450 ( -4.486 -3.804 2.875) 6.547 2.734 ( 3.637 3.251 0.454) 4.899 2.795 ( 6.078 -2.323 0.246) 6.511 2.838 ( -0.052 -1.039 2.262) 2.490 2.853 ( 0.398 -2.388 4.624) 5.219 2.997 ( -1.383 1.578 1.735) 2.723 3.058 ( -3.336 -4.184 3.947) 6.649 3.517 ( -0.212 3.404 0.866) 3.519 3.550 ( 0.429 -0.459 1.482) 1.609 3.653 ( 0.179 5.706 -1.413) 5.881 3.695 ( 0.584 0.960 -0.593) 1.270 3.896 ( -0.158 6.348 -1.167) 6.456 3.964 ( 0.130 1.090 -2.269) 2.521 4.066 ( -0.538 4.343 -1.028) 4.495 4.087 ( 0.430 2.882 -0.610) 2.977 4.439 ( -0.520 0.408 -0.766) 1.012 4.474 ( 0.807 -2.628 0.629) 2.821 4.645 ( 0.057 -3.707 -1.410) 3.967 4.665 ( 0.458 -5.724 -0.993) 5.827 6.607 ( 0.111 -1.024 -0.098) 1.035 6.616 ( 0.227 -1.783 0.163) 1.805 12.091 ( 0.769 1.096 -1.039) 1.695 12.148 ( -0.009 -4.497 0.221) 4.502 12.470 ( -0.256 -0.742 -0.264) 0.828 12.489 ( -0.976 -2.401 -0.489) 2.637 12.836 ( 0.331 3.119 1.279) 3.387 12.888 ( -0.384 -1.894 0.830) 2.103 ======================= Grid point 88 (46/104) ======================= q-point: ( 0.12 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 3.155 8.149 4.448) 9.805 1.036 ( 1.839 -2.789 -1.364) 3.608 1.209 ( 1.248 10.644 2.783) 11.072 1.387 ( 0.543 -1.585 0.766) 1.842 1.476 ( 2.733 -0.685 1.223) 3.072 1.515 ( 3.893 -7.171 1.542) 8.304 1.689 ( -1.529 0.911 -5.848) 6.112 1.703 ( -0.964 0.044 -4.964) 5.056 1.749 ( -0.719 4.068 2.336) 4.745 1.806 ( -0.566 -0.455 -0.084) 0.730 2.092 ( 0.022 4.352 -0.236) 4.358 2.167 ( 0.709 -2.419 -0.296) 2.538 2.243 ( -3.012 4.898 -1.757) 6.012 2.307 ( -2.556 -1.308 -0.999) 3.040 2.330 ( 1.560 4.643 2.827) 5.655 2.410 ( -0.974 -2.790 1.574) 3.348 2.718 ( -3.571 5.695 3.261) 7.471 2.844 ( -1.734 -4.863 5.808) 7.771 2.886 ( -0.494 0.484 1.158) 1.349 2.922 ( 2.076 -1.693 0.715) 2.773 3.042 ( 3.453 -0.437 1.469) 3.777 3.063 ( 5.678 -2.060 0.070) 6.041 3.534 ( 1.295 4.779 0.156) 4.953 3.584 ( 1.878 -0.557 1.190) 2.292 3.643 ( -0.259 5.084 -0.784) 5.150 3.689 ( -0.606 0.693 -0.995) 1.355 3.887 ( -0.050 6.336 -1.173) 6.443 3.952 ( 0.140 0.959 -2.128) 2.338 4.048 ( -0.654 5.441 -0.847) 5.545 4.087 ( 0.098 1.628 -0.944) 1.884 4.426 ( -0.415 1.122 -0.366) 1.251 4.486 ( 0.023 -3.950 0.452) 3.975 4.633 ( -0.500 -3.351 -0.636) 3.447 4.658 ( -0.458 -5.787 -1.004) 5.891 6.611 ( 0.274 -0.917 -0.128) 0.965 6.623 ( 0.404 -1.957 0.098) 2.001 12.096 ( 0.370 0.782 -0.800) 1.178 12.149 ( -0.117 -4.313 0.225) 4.321 12.487 ( 2.206 -1.226 -0.164) 2.530 12.497 ( 2.161 -2.043 -0.869) 3.099 12.847 ( -0.096 2.083 1.468) 2.550 12.874 ( -1.542 -0.399 0.538) 1.681 ======================= Grid point 89 (47/104) ======================= q-point: ( 0.25 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 3.586 2.916 5.514) 7.195 1.060 ( 0.663 -2.580 2.250) 3.487 1.296 ( 5.987 10.102 1.610) 11.853 1.404 ( 0.715 0.109 0.659) 0.979 1.507 ( -1.466 1.432 -1.313) 2.434 1.567 ( 0.172 -2.350 -0.645) 2.443 1.627 ( 0.431 0.346 -2.948) 2.999 1.660 ( 0.289 -4.413 0.013) 4.422 1.756 ( 1.038 4.125 -2.574) 4.972 1.807 ( 1.735 -0.714 -1.213) 2.234 2.108 ( 0.765 4.584 -1.144) 4.786 2.174 ( -1.662 1.776 1.242) 2.731 2.188 ( -0.206 0.859 -0.187) 0.903 2.263 ( -1.836 -3.081 1.340) 3.828 2.392 ( 3.040 2.956 2.449) 4.896 2.432 ( 2.171 -1.309 1.385) 2.889 2.666 ( -4.159 4.598 1.328) 6.341 2.778 ( -7.587 -5.512 2.536) 9.714 2.888 ( 0.555 3.176 1.126) 3.415 2.950 ( 0.761 -2.271 3.311) 4.086 3.114 ( 3.643 2.377 -1.176) 4.506 3.181 ( 5.521 -3.746 -1.937) 6.948 3.542 ( -0.497 8.066 -1.518) 8.223 3.613 ( 0.531 4.835 0.620) 4.903 3.652 ( 1.586 -1.971 -0.530) 2.585 3.669 ( -0.321 0.095 -0.248) 0.417 3.881 ( 0.031 5.902 -0.659) 5.938 3.941 ( -0.105 0.686 -1.497) 1.650 4.035 ( -0.308 5.842 -0.410) 5.864 4.080 ( -0.189 1.576 -1.009) 1.881 4.423 ( 0.279 0.859 -0.083) 0.907 4.485 ( -0.176 -4.405 0.253) 4.416 4.618 ( -1.177 -3.015 0.281) 3.249 4.642 ( -0.518 -5.656 -0.693) 5.722 6.613 ( 0.083 -0.731 -0.227) 0.770 6.629 ( 0.302 -2.194 -0.157) 2.220 12.093 ( -0.346 0.941 -0.369) 1.068 12.147 ( -0.047 -4.223 0.030) 4.223 12.540 ( 3.272 -1.554 0.277) 3.633 12.545 ( 3.264 -2.093 -0.807) 3.961 12.847 ( -1.385 1.497 0.277) 2.058 12.854 ( -0.082 0.497 0.957) 1.081 ======================= Grid point 90 (48/104) ======================= q-point: ( 0.38 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( -1.267 2.373 3.375) 4.315 1.114 ( 1.266 -4.189 3.569) 5.647 1.385 ( 1.264 3.447 -1.148) 3.846 1.412 ( 0.313 1.689 0.031) 1.718 1.462 ( 1.528 7.413 -0.131) 7.570 1.587 ( 1.558 -2.725 0.466) 3.173 1.628 ( 0.643 0.200 0.351) 0.760 1.666 ( -1.937 -1.918 2.826) 3.926 1.795 ( 4.571 2.489 -2.968) 5.991 1.836 ( 2.173 -0.833 -3.207) 3.962 2.089 ( -0.904 5.824 -1.124) 6.000 2.151 ( -1.734 1.663 0.952) 2.584 2.210 ( 1.690 0.596 0.627) 1.899 2.259 ( 0.532 -3.942 0.708) 4.041 2.446 ( -0.136 3.877 0.847) 3.971 2.488 ( 1.987 -0.648 1.044) 2.336 2.600 ( -1.670 -0.768 -0.091) 1.840 2.643 ( -7.022 -3.866 0.221) 8.019 2.919 ( 1.713 4.519 1.465) 5.050 2.983 ( 0.327 -0.704 2.674) 2.784 3.148 ( 1.798 1.780 -2.192) 3.347 3.218 ( 0.214 -4.213 -2.546) 4.927 3.513 ( -1.103 9.867 -0.670) 9.951 3.607 ( -0.777 3.952 -0.719) 4.091 3.677 ( 1.763 -1.478 -0.169) 2.307 3.689 ( 1.159 -0.692 -0.547) 1.456 3.880 ( 0.222 4.915 -0.116) 4.922 3.930 ( -0.232 0.723 -0.634) 0.989 4.031 ( -0.006 5.862 -0.049) 5.862 4.072 ( 0.071 2.221 -0.767) 2.350 4.432 ( 0.712 0.472 -0.104) 0.861 4.485 ( -0.028 -4.074 0.068) 4.075 4.596 ( -1.402 -2.433 0.604) 2.872 4.632 ( -0.245 -5.960 -0.286) 5.972 6.612 ( -0.019 -0.577 -0.298) 0.649 6.631 ( 0.107 -2.356 -0.370) 2.388 12.081 ( -0.708 1.678 -0.223) 1.835 12.147 ( 0.048 -4.583 -0.139) 4.585 12.591 ( 2.060 -1.589 -0.432) 2.638 12.600 ( 2.558 -2.188 1.019) 3.517 12.829 ( -0.568 2.544 -0.218) 2.615 12.858 ( -0.000 -0.675 0.312) 0.743 ======================= Grid point 91 (49/104) ======================= q-point: (-0.50 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( -1.345 2.646 2.917) 4.161 1.101 ( -3.356 -3.015 0.401) 4.529 1.409 ( 2.282 3.338 1.584) 4.343 1.433 ( 0.896 2.309 1.419) 2.854 1.497 ( 0.686 4.718 0.079) 4.768 1.608 ( -0.582 -5.386 1.389) 5.593 1.637 ( -0.518 1.544 1.628) 2.303 1.649 ( -0.900 0.607 1.539) 1.883 1.833 ( 1.486 2.086 -4.195) 4.915 1.858 ( 3.174 -0.044 -2.181) 3.851 2.067 ( -1.690 4.775 -0.148) 5.067 2.129 ( -0.778 0.573 -0.033) 0.967 2.229 ( -1.835 2.239 0.954) 3.048 2.276 ( 0.325 -2.425 1.237) 2.742 2.384 ( -2.076 3.619 -4.527) 6.156 2.467 ( -2.906 -4.064 -4.376) 6.642 2.575 ( -0.469 1.606 3.256) 3.661 2.636 ( 1.771 -4.409 3.221) 5.741 2.944 ( -0.910 4.840 0.486) 4.949 2.992 ( -0.198 0.847 1.256) 1.528 3.161 ( -0.140 -0.460 -2.835) 2.875 3.200 ( 2.108 -3.325 -1.592) 4.247 3.508 ( 0.719 9.397 0.257) 9.428 3.594 ( 0.087 3.043 -0.793) 3.146 3.683 ( -1.016 0.730 -1.515) 1.965 3.696 ( 0.132 -2.300 -0.699) 2.408 3.886 ( 0.410 4.762 0.202) 4.784 3.932 ( 0.703 0.865 0.225) 1.137 4.034 ( 0.302 6.046 0.241) 6.058 4.074 ( 0.549 2.694 -0.462) 2.788 4.441 ( 0.152 0.217 -0.093) 0.281 4.482 ( -0.241 -3.631 -0.174) 3.643 4.579 ( -0.653 -1.907 0.474) 2.071 4.631 ( 0.234 -6.641 0.050) 6.645 6.610 ( 0.071 -0.564 -0.331) 0.658 6.630 ( 0.039 -2.365 -0.506) 2.419 12.068 ( -0.310 2.402 -0.436) 2.461 12.147 ( 0.096 -5.041 -0.246) 5.048 12.610 ( 0.040 -0.559 0.214) 0.600 12.640 ( 0.769 -3.060 1.715) 3.592 12.821 ( -0.115 2.600 -0.559) 2.662 12.854 ( -0.483 -1.160 -0.373) 1.311 ======================= Grid point 92 (50/104) ======================= q-point: (-0.38 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( -3.999 2.132 2.130) 5.007 1.044 ( 0.008 0.798 3.278) 3.373 1.428 ( -2.429 5.935 0.430) 6.428 1.443 ( -0.951 4.311 1.146) 4.561 1.479 ( -3.140 0.053 1.237) 3.375 1.575 ( -2.444 -5.735 0.778) 6.283 1.654 ( 1.738 1.267 -0.444) 2.196 1.665 ( 1.674 0.269 0.543) 1.780 1.829 ( 0.258 3.530 -2.402) 4.277 1.891 ( 0.694 -2.637 -1.198) 2.978 2.037 ( 0.198 4.191 -0.624) 4.242 2.090 ( -3.445 -0.436 -4.549) 5.723 2.173 ( -1.540 5.624 2.269) 6.257 2.275 ( -2.008 -2.853 3.280) 4.789 2.365 ( 1.519 2.199 -2.594) 3.724 2.418 ( 0.800 -3.278 -3.736) 5.034 2.600 ( 0.905 3.365 1.997) 4.016 2.681 ( 0.465 -4.545 3.841) 5.969 2.901 ( -2.553 3.317 -0.776) 4.257 2.967 ( -3.075 -2.444 -0.405) 3.949 3.144 ( 0.178 3.988 -1.698) 4.338 3.243 ( 1.528 -5.248 -1.313) 5.622 3.543 ( 2.814 8.056 0.610) 8.555 3.596 ( 0.342 4.075 -0.784) 4.164 3.639 ( -2.122 1.629 -2.082) 3.390 3.674 ( -1.586 -3.356 -0.748) 3.787 3.898 ( 0.573 5.614 0.375) 5.656 3.953 ( 1.182 0.683 0.116) 1.370 4.044 ( 0.464 6.245 0.381) 6.274 4.083 ( 0.662 2.820 -0.459) 2.933 4.439 ( -0.268 -0.089 0.285) 0.401 4.474 ( -0.498 -3.344 -0.308) 3.395 4.583 ( 0.837 -1.929 0.186) 2.111 4.639 ( 0.569 -7.004 -0.029) 7.027 6.610 ( 0.166 -0.727 -0.323) 0.813 6.626 ( -0.064 -2.198 -0.586) 2.276 12.066 ( 0.409 2.630 -0.712) 2.755 12.148 ( 0.155 -5.224 -0.230) 5.232 12.595 ( -1.937 0.318 0.624) 2.060 12.644 ( -1.768 -3.842 1.880) 4.628 12.817 ( 0.125 2.058 -0.732) 2.187 12.841 ( -0.363 -0.917 -0.351) 1.047 ======================= Grid point 93 (51/104) ======================= q-point: (-0.25 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( -4.171 7.436 4.183) 9.497 1.073 ( 0.058 -0.734 3.280) 3.361 1.340 ( -5.927 8.172 1.252) 10.172 1.412 ( -2.459 1.568 0.808) 3.026 1.439 ( -1.910 -0.055 0.660) 2.022 1.533 ( -2.684 -7.766 -0.092) 8.217 1.646 ( -1.293 3.428 -3.836) 5.305 1.692 ( 1.257 -1.060 -3.759) 4.103 1.806 ( -1.304 3.510 -0.595) 3.791 1.875 ( -0.676 -2.928 -0.587) 3.062 2.030 ( 1.084 4.945 -1.308) 5.229 2.091 ( 4.833 -0.848 -0.929) 4.994 2.204 ( 2.454 4.363 3.057) 5.865 2.267 ( -0.995 -0.499 2.351) 2.601 2.395 ( 2.495 2.056 0.513) 3.274 2.420 ( 0.417 -0.709 -0.190) 0.844 2.627 ( 1.791 1.669 -0.901) 2.609 2.692 ( -1.592 -3.867 2.578) 4.913 2.864 ( -1.011 0.804 -0.217) 1.310 2.907 ( -2.334 -3.051 -1.047) 3.981 3.115 ( -2.969 4.136 -0.536) 5.119 3.208 ( -4.449 -4.777 -0.332) 6.536 3.576 ( -2.229 2.379 0.485) 3.296 3.588 ( -1.441 2.575 -1.063) 3.136 3.615 ( 3.210 5.058 -0.256) 5.995 3.655 ( 0.453 -0.042 -1.117) 1.206 3.907 ( 0.242 6.055 -0.081) 6.061 3.971 ( 0.891 0.688 -0.589) 1.271 4.054 ( 0.555 5.906 0.266) 5.938 4.089 ( 0.390 2.805 -0.715) 2.921 4.440 ( 0.237 -0.733 0.566) 0.956 4.462 ( -0.383 -2.661 -0.583) 2.751 4.607 ( 1.728 -2.519 -0.231) 3.063 4.651 ( 0.829 -6.583 -0.389) 6.646 6.611 ( 0.132 -1.070 -0.232) 1.102 6.619 ( -0.297 -1.845 -0.525) 1.941 12.073 ( 0.842 2.306 -0.911) 2.619 12.149 ( 0.033 -5.063 -0.121) 5.064 12.551 ( -3.138 0.423 0.471) 3.201 12.600 ( -3.837 -3.974 1.236) 5.661 12.813 ( 0.185 2.460 -0.592) 2.537 12.850 ( 1.095 -1.365 0.628) 1.858 ======================= Grid point 94 (52/104) ======================= q-point: (-0.12 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( -5.263 11.508 3.681) 13.179 1.064 ( -1.808 2.209 -0.657) 2.929 1.267 ( -4.385 3.491 3.894) 6.825 1.369 ( -1.004 1.350 -1.696) 2.389 1.424 ( -0.459 -2.985 0.934) 3.161 1.480 ( -2.394 -8.315 -0.978) 8.708 1.616 ( 0.551 5.933 0.348) 5.968 1.688 ( 1.844 -1.582 -1.963) 3.123 1.789 ( -0.026 3.930 -2.229) 4.518 1.860 ( -0.367 -2.562 -2.008) 3.276 2.089 ( 3.940 4.715 0.444) 6.160 2.153 ( 2.061 -1.413 -0.622) 2.575 2.251 ( -1.724 4.282 0.973) 4.718 2.278 ( 3.316 1.531 0.214) 3.659 2.418 ( -1.064 3.115 1.362) 3.562 2.466 ( 2.255 -0.631 3.091) 3.877 2.653 ( 1.624 -0.025 -1.227) 2.035 2.693 ( 3.606 -3.343 -0.546) 4.947 2.850 ( -1.101 -0.247 1.014) 1.517 2.871 ( -2.222 -2.367 1.039) 3.409 3.043 ( -4.300 2.545 1.138) 5.125 3.114 ( -5.469 -4.157 2.680) 7.374 3.535 ( -2.091 2.768 0.562) 3.514 3.555 ( -1.522 0.608 0.576) 1.737 3.653 ( 0.771 4.692 -0.924) 4.844 3.674 ( 2.045 1.665 -0.715) 2.732 3.905 ( -0.116 6.288 -0.719) 6.330 3.974 ( 0.221 0.965 -1.651) 1.925 4.068 ( 0.730 4.502 -0.113) 4.562 4.088 ( -0.001 3.328 -0.830) 3.430 4.451 ( -0.157 -1.262 -0.969) 1.599 4.454 ( 0.658 -1.489 0.668) 1.759 4.637 ( 1.662 -3.389 -0.890) 3.878 4.661 ( 0.601 -5.852 -0.850) 5.944 6.610 ( -0.254 -1.311 -0.343) 1.378 6.613 ( 0.047 -1.537 0.031) 1.538 12.083 ( 0.892 1.671 -1.035) 2.158 12.148 ( -0.078 -4.720 0.032) 4.721 12.498 ( -2.503 -0.081 0.033) 2.505 12.534 ( -3.565 -3.313 0.302) 4.876 12.821 ( 0.616 3.255 0.463) 3.345 12.876 ( 0.976 -2.185 0.942) 2.571 ======================= Grid point 119 (53/104) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( -3.910 0.000 16.013) 16.483 0.773 ( -14.630 0.000 18.773) 23.800 1.132 ( 0.948 0.000 2.980) 3.127 1.169 ( -2.067 0.000 26.091) 26.173 1.405 ( 0.982 0.000 -6.620) 6.692 1.410 ( 12.814 0.000 -11.664) 17.328 1.511 ( -1.354 0.000 -0.748) 1.547 1.545 ( 1.360 0.000 1.373) 1.933 1.643 ( 6.880 0.000 5.337) 8.708 1.784 ( 2.203 0.000 -0.384) 2.237 1.925 ( -1.583 0.000 -6.775) 6.957 2.006 ( -2.864 0.000 -2.718) 3.948 2.157 ( 0.662 0.000 0.821) 1.054 2.183 ( -1.558 0.000 2.737) 3.150 2.254 ( 1.982 0.000 -11.179) 11.353 2.318 ( -1.101 0.000 -0.824) 1.376 2.726 ( -1.756 0.000 0.429) 1.808 2.742 ( -1.371 0.000 2.400) 2.764 2.899 ( 2.390 0.000 -2.894) 3.754 2.923 ( 0.472 0.000 -1.852) 1.911 3.002 ( 5.971 0.000 1.022) 6.058 3.053 ( -2.063 0.000 -0.343) 2.091 3.260 ( -1.382 0.000 4.959) 5.148 3.418 ( -0.150 0.000 -1.394) 1.402 3.465 ( 1.035 0.000 -3.592) 3.738 3.637 ( -7.303 0.000 1.070) 7.381 3.644 ( 0.323 0.000 0.403) 0.516 3.656 ( 0.322 0.000 0.526) 0.616 3.845 ( 1.780 0.000 -1.009) 2.047 3.879 ( -0.981 0.000 0.700) 1.205 4.605 ( 1.185 0.000 0.009) 1.185 4.682 ( -0.354 0.000 1.095) 1.151 4.892 ( -0.635 0.000 0.901) 1.102 4.988 ( 1.761 0.000 -3.545) 3.958 6.733 ( 0.066 0.000 0.265) 0.274 6.747 ( 0.176 0.000 -0.062) 0.186 12.182 ( 1.283 0.000 0.951) 1.597 12.466 ( 0.168 0.000 -1.182) 1.194 12.593 ( -0.353 0.000 0.708) 0.792 12.641 ( 0.565 0.000 0.417) 0.702 12.745 ( -0.627 0.000 -0.992) 1.173 12.910 ( -4.208 0.000 -0.879) 4.299 ======================= Grid point 120 (54/104) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( -9.923 0.000 18.159) 20.693 0.759 ( -0.193 0.000 14.144) 14.145 1.163 ( 0.327 0.000 1.761) 1.791 1.359 ( 4.253 0.000 12.481) 13.186 1.368 ( -1.078 0.000 -4.878) 4.996 1.474 ( -1.193 0.000 -2.227) 2.526 1.475 ( 2.138 0.000 -12.104) 12.291 1.557 ( -1.397 0.000 1.770) 2.254 1.783 ( 3.808 0.000 4.775) 6.107 1.821 ( 2.126 0.000 0.509) 2.186 1.845 ( -2.481 0.000 -6.794) 7.233 1.981 ( 1.175 0.000 1.659) 2.033 2.173 ( 0.997 0.000 -1.499) 1.800 2.175 ( 0.858 0.000 0.269) 0.899 2.267 ( 4.727 0.000 -6.966) 8.418 2.313 ( 2.098 0.000 1.039) 2.341 2.689 ( -1.834 0.000 1.506) 2.374 2.741 ( -0.475 0.000 2.715) 2.756 2.859 ( -3.125 0.000 -1.687) 3.551 2.923 ( 0.806 0.000 -1.641) 1.828 3.032 ( 1.795 0.000 -7.309) 7.526 3.187 ( 9.667 0.000 0.948) 9.714 3.266 ( -1.383 0.000 4.764) 4.960 3.328 ( -7.677 0.000 -0.779) 7.716 3.456 ( 0.443 0.000 -3.498) 3.526 3.535 ( -5.742 0.000 6.449) 8.634 3.653 ( 0.440 0.000 0.021) 0.440 3.662 ( 0.154 0.000 0.010) 0.155 3.849 ( 0.431 0.000 1.048) 1.133 3.917 ( 2.850 0.000 -1.906) 3.429 4.578 ( -2.408 0.000 -0.085) 2.410 4.704 ( 0.714 0.000 0.561) 0.908 4.884 ( -1.054 0.000 1.446) 1.789 4.978 ( -0.151 0.000 -3.842) 3.845 6.734 ( -0.011 0.000 -0.176) 0.176 6.753 ( 0.594 0.000 -0.217) 0.633 12.184 ( -0.835 0.000 -0.514) 0.980 12.478 ( 1.833 0.000 -0.913) 2.048 12.594 ( -7.911 0.000 0.962) 7.969 12.599 ( 0.485 0.000 0.750) 0.894 12.725 ( 3.244 0.000 2.161) 3.898 12.932 ( 3.373 0.000 -0.405) 3.397 ======================= Grid point 121 (55/104) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 11.834 0.000 7.139) 13.821 0.865 ( 2.937 0.000 10.434) 10.839 1.149 ( -2.736 0.000 -0.091) 2.738 1.310 ( -3.023 0.000 -0.617) 3.086 1.324 ( -2.721 0.000 -18.774) 18.970 1.450 ( 0.121 0.000 -2.213) 2.216 1.492 ( 1.753 0.000 3.772) 4.160 1.523 ( -2.016 0.000 -1.146) 2.319 1.752 ( -3.059 0.000 -6.127) 6.848 1.849 ( 0.524 0.000 5.322) 5.347 1.874 ( 2.899 0.000 1.788) 3.406 2.030 ( -0.074 0.000 5.548) 5.549 2.187 ( 0.368 0.000 -0.345) 0.504 2.197 ( 1.801 0.000 -0.810) 1.975 2.273 ( -0.581 0.000 0.628) 0.856 2.431 ( 8.583 0.000 -4.137) 9.528 2.718 ( 3.976 0.000 2.893) 4.917 2.757 ( 0.050 0.000 3.021) 3.022 2.810 ( -1.004 0.000 -1.616) 1.902 2.931 ( 0.983 0.000 -1.342) 1.663 2.952 ( -3.826 0.000 -7.656) 8.559 3.230 ( -2.149 0.000 2.157) 3.045 3.269 ( -1.525 0.000 4.351) 4.611 3.345 ( 3.054 0.000 4.539) 5.471 3.440 ( 0.237 0.000 -3.251) 3.259 3.465 ( -4.502 0.000 2.722) 5.261 3.656 ( -0.044 0.000 -0.463) 0.466 3.664 ( 0.367 0.000 -0.610) 0.712 3.866 ( 0.625 0.000 -0.023) 0.625 3.940 ( 1.836 0.000 -4.224) 4.606 4.543 ( -1.168 0.000 -0.066) 1.170 4.704 ( -0.733 0.000 0.144) 0.747 4.872 ( -1.535 0.000 2.210) 2.691 4.943 ( -0.991 0.000 -2.999) 3.159 6.729 ( -0.271 0.000 -0.487) 0.557 6.763 ( 0.599 0.000 -0.392) 0.716 12.157 ( -1.181 0.000 -2.201) 2.497 12.449 ( -7.919 0.000 1.439) 8.048 12.516 ( 2.691 0.000 -0.516) 2.740 12.616 ( 0.777 0.000 0.745) 1.076 12.817 ( 4.163 0.000 1.232) 4.342 13.001 ( 3.915 0.000 1.950) 4.374 ======================= Grid point 122 (56/104) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 10.222 0.000 -5.163) 11.452 0.980 ( 3.554 0.000 3.566) 5.035 1.068 ( -5.748 0.000 2.780) 6.385 1.159 ( -1.249 0.000 -16.073) 16.122 1.264 ( -2.568 0.000 3.072) 4.004 1.433 ( -1.730 0.000 0.480) 1.796 1.495 ( 1.832 0.000 -6.635) 6.883 1.547 ( 5.280 0.000 -0.666) 5.322 1.665 ( -2.070 0.000 -5.285) 5.676 1.857 ( -3.813 0.000 5.211) 6.457 1.945 ( 3.022 0.000 2.899) 4.188 2.058 ( -0.039 0.000 5.635) 5.635 2.182 ( -0.423 0.000 -1.177) 1.251 2.209 ( -1.075 0.000 1.198) 1.609 2.255 ( -1.550 0.000 -0.166) 1.559 2.499 ( 1.765 0.000 -5.693) 5.960 2.757 ( -3.027 0.000 1.013) 3.192 2.777 ( -0.127 0.000 3.174) 3.177 2.857 ( 4.494 0.000 7.093) 8.397 2.929 ( 7.496 0.000 -6.134) 9.686 2.941 ( 0.946 0.000 -1.129) 1.473 3.192 ( -7.913 0.000 6.388) 10.170 3.266 ( -1.679 0.000 3.939) 4.281 3.319 ( -1.449 0.000 -0.434) 1.512 3.426 ( 0.538 0.000 -3.022) 3.070 3.482 ( 2.594 0.000 -0.503) 2.642 3.648 ( -0.249 0.000 -0.807) 0.845 3.665 ( 0.203 0.000 -0.910) 0.932 3.864 ( 0.051 0.000 -2.213) 2.214 3.935 ( 0.512 0.000 -4.137) 4.169 4.535 ( -0.173 0.000 0.788) 0.807 4.686 ( -1.074 0.000 -0.329) 1.123 4.852 ( -2.345 0.000 2.535) 3.453 4.921 ( 0.806 0.000 -2.101) 2.250 6.722 ( -0.121 0.000 -0.427) 0.443 6.767 ( 0.180 0.000 -0.700) 0.723 12.110 ( -2.341 0.000 -2.224) 3.229 12.344 ( -3.634 0.000 -0.073) 3.635 12.561 ( 2.256 0.000 -0.185) 2.263 12.632 ( 0.336 0.000 0.655) 0.736 12.871 ( 1.529 0.000 -0.387) 1.577 13.096 ( 3.844 0.000 4.417) 5.856 ======================= Grid point 123 (57/104) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( -5.807 0.000 -14.833) 15.929 0.926 ( -6.335 0.000 -0.504) 6.355 1.088 ( -0.149 0.000 7.729) 7.730 1.112 ( -0.674 0.000 -6.370) 6.406 1.267 ( 0.730 0.000 4.335) 4.396 1.409 ( -0.288 0.000 -1.387) 1.416 1.485 ( 1.597 0.000 -7.144) 7.320 1.627 ( 1.386 0.000 -4.375) 4.589 1.725 ( 10.244 0.000 0.700) 10.267 1.776 ( -3.657 0.000 -1.375) 3.907 2.015 ( 2.391 0.000 3.346) 4.113 2.091 ( -0.555 0.000 2.218) 2.286 2.157 ( -1.032 0.000 -2.388) 2.602 2.163 ( -5.131 0.000 6.739) 8.470 2.236 ( -1.505 0.000 2.366) 2.804 2.460 ( -0.909 0.000 -5.168) 5.247 2.726 ( -2.322 0.000 3.187) 3.943 2.790 ( -0.717 0.000 3.147) 3.227 2.929 ( -1.071 0.000 2.684) 2.890 2.949 ( 0.633 0.000 -1.142) 1.306 3.031 ( -2.628 0.000 1.022) 2.820 3.104 ( 4.068 0.000 3.424) 5.317 3.259 ( -1.709 0.000 3.839) 4.202 3.353 ( 6.104 0.000 -4.761) 7.742 3.423 ( 1.216 0.000 -2.975) 3.214 3.502 ( 0.145 0.000 -0.273) 0.309 3.639 ( -0.228 0.000 -0.674) 0.712 3.660 ( -0.143 0.000 -0.883) 0.894 3.847 ( 0.146 0.000 -3.433) 3.436 3.904 ( -1.557 0.000 -2.537) 2.977 4.544 ( 0.530 0.000 1.397) 1.494 4.666 ( -0.779 0.000 -0.482) 0.916 4.828 ( -1.658 0.000 2.288) 2.825 4.941 ( 2.211 0.000 -1.639) 2.752 6.720 ( 0.095 0.000 -0.245) 0.262 6.763 ( -0.026 0.000 -0.895) 0.895 12.054 ( -2.259 0.000 -0.886) 2.427 12.317 ( 0.881 0.000 -1.225) 1.509 12.587 ( 0.398 0.000 -0.180) 0.437 12.636 ( -0.194 0.000 0.600) 0.631 12.873 ( -1.006 0.000 -0.103) 1.011 13.180 ( 2.300 0.000 3.520) 4.205 ======================= Grid point 124 (58/104) ======================= q-point: (-0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( -10.450 0.000 -6.490) 12.301 0.816 ( -7.172 0.000 5.449) 9.007 1.056 ( -0.187 0.000 -4.446) 4.450 1.103 ( -2.398 0.000 6.040) 6.498 1.335 ( 2.736 0.000 4.970) 5.674 1.404 ( 2.190 0.000 -6.127) 6.507 1.481 ( 2.580 0.000 -4.426) 5.123 1.616 ( -7.058 0.000 -4.124) 8.175 1.648 ( 3.199 0.000 -3.595) 4.812 1.914 ( -2.722 0.000 1.986) 3.370 2.041 ( 0.620 0.000 4.932) 4.970 2.066 ( 0.670 0.000 2.362) 2.456 2.120 ( -0.557 0.000 -3.119) 3.169 2.174 ( 0.116 0.000 5.535) 5.536 2.217 ( -2.491 0.000 3.094) 3.972 2.417 ( -0.747 0.000 -4.102) 4.169 2.700 ( -1.727 0.000 2.082) 2.705 2.790 ( -1.357 0.000 2.934) 3.232 2.870 ( -2.800 0.000 -0.961) 2.961 2.948 ( 0.203 0.000 -1.384) 1.399 3.003 ( -1.144 0.000 -1.063) 1.561 3.206 ( 2.372 0.000 3.734) 4.423 3.253 ( -1.646 0.000 4.143) 4.458 3.433 ( 1.887 0.000 -3.112) 3.639 3.444 ( 2.039 0.000 -0.385) 2.075 3.529 ( 7.932 0.000 -5.300) 9.540 3.633 ( -0.065 0.000 -0.183) 0.194 3.650 ( -0.375 0.000 -0.526) 0.646 3.829 ( -0.009 0.000 -2.468) 2.468 3.851 ( -2.904 0.000 -0.388) 2.930 4.577 ( 1.936 0.000 1.028) 2.192 4.647 ( -1.126 0.000 0.295) 1.164 4.827 ( 0.157 0.000 1.932) 1.938 4.968 ( 1.825 0.000 -2.323) 2.954 6.720 ( 0.064 0.000 -0.168) 0.180 6.758 ( 0.150 0.000 -0.723) 0.738 12.030 ( -0.084 0.000 0.480) 0.488 12.353 ( 3.604 0.000 -0.485) 3.637 12.571 ( -1.667 0.000 -0.553) 1.757 12.634 ( -0.630 0.000 0.661) 0.914 12.837 ( -3.079 0.000 0.728) 3.163 13.219 ( 0.428 0.000 0.599) 0.736 ======================= Grid point 125 (59/104) ======================= q-point: (-0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( -5.150 0.000 12.475) 13.496 0.738 ( -7.133 0.000 11.143) 13.230 1.080 ( 6.425 0.000 -4.925) 8.096 1.095 ( -1.981 0.000 5.024) 5.401 1.409 ( 2.894 0.000 -6.409) 7.032 1.416 ( 2.644 0.000 4.095) 4.874 1.479 ( -6.066 0.000 -0.812) 6.120 1.515 ( 3.508 0.000 -4.456) 5.671 1.689 ( 3.265 0.000 -2.028) 3.843 1.702 ( -18.596 0.000 9.687) 20.968 2.046 ( -1.333 0.000 -4.081) 4.293 2.123 ( 0.723 0.000 1.182) 1.386 2.151 ( 2.052 0.000 5.216) 5.606 2.170 ( -0.893 0.000 -2.146) 2.325 2.224 ( 1.209 0.000 3.900) 4.083 2.366 ( -1.605 0.000 -5.489) 5.719 2.720 ( 2.927 0.000 0.047) 2.928 2.778 ( -1.840 0.000 2.593) 3.179 2.836 ( -0.408 0.000 -1.595) 1.646 2.940 ( 0.004 0.000 -1.683) 1.683 2.960 ( -1.990 0.000 -2.520) 3.211 3.230 ( -1.831 0.000 1.501) 2.368 3.252 ( -1.548 0.000 4.599) 4.852 3.425 ( -2.027 0.000 0.109) 2.030 3.449 ( 2.076 0.000 -3.327) 3.922 3.635 ( 0.117 0.000 0.387) 0.405 3.642 ( -0.251 0.000 -0.022) 0.252 3.686 ( 10.164 0.000 -6.316) 11.967 3.786 ( -3.659 0.000 1.761) 4.060 3.846 ( 2.450 0.000 0.697) 2.547 4.578 ( -1.190 0.000 -2.281) 2.573 4.667 ( 1.866 0.000 2.704) 3.286 4.857 ( 1.770 0.000 1.637) 2.411 4.972 ( 0.437 0.000 -2.683) 2.718 6.723 ( 0.318 0.000 -0.013) 0.318 6.756 ( -0.136 0.000 -0.438) 0.459 12.059 ( 2.434 0.000 1.495) 2.857 12.444 ( 5.951 0.000 1.682) 6.184 12.528 ( -2.237 0.000 -0.957) 2.433 12.621 ( -1.212 0.000 0.675) 1.387 12.777 ( -4.009 0.000 1.518) 4.287 13.196 ( -2.082 0.000 -3.869) 4.393 ======================= Grid point 126 (60/104) ======================= q-point: (-0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 4.992 0.000 23.741) 24.260 0.697 ( -6.354 0.000 15.013) 16.302 1.102 ( -0.295 0.000 4.012) 4.023 1.220 ( 11.674 0.000 -6.495) 13.359 1.307 ( -20.334 0.000 17.592) 26.888 1.416 ( 2.593 0.000 -7.377) 7.820 1.487 ( 1.441 0.000 5.975) 6.146 1.530 ( 0.127 0.000 1.981) 1.985 1.535 ( 1.948 0.000 -5.464) 5.801 1.739 ( 3.049 0.000 -0.767) 3.144 1.990 ( -1.157 0.000 -6.092) 6.201 2.096 ( -4.268 0.000 -2.296) 4.846 2.141 ( 0.375 0.000 1.307) 1.359 2.190 ( -0.707 0.000 2.096) 2.212 2.271 ( 0.358 0.000 0.419) 0.551 2.329 ( 2.543 0.000 -5.955) 6.476 2.747 ( -0.948 0.000 -0.132) 0.957 2.758 ( -1.917 0.000 2.338) 3.024 2.851 ( 3.500 0.000 -1.978) 4.020 2.928 ( 1.112 0.000 -1.439) 1.818 2.929 ( 0.134 0.000 -1.866) 1.871 3.154 ( -6.676 0.000 1.110) 6.767 3.255 ( -1.457 0.000 4.903) 5.115 3.409 ( 0.703 0.000 -0.911) 1.151 3.463 ( 1.698 0.000 -3.511) 3.900 3.638 ( -0.006 0.000 0.499) 0.499 3.645 ( 0.362 0.000 0.558) 0.665 3.723 ( -3.038 0.000 0.284) 3.051 3.790 ( 3.689 0.000 -0.987) 3.819 3.910 ( 2.025 0.000 -1.931) 2.798 4.560 ( 1.308 0.000 -0.405) 1.369 4.698 ( -0.258 0.000 0.551) 0.608 4.892 ( 0.456 0.000 0.808) 0.928 4.968 ( 1.428 0.000 -1.781) 2.283 6.729 ( 0.257 0.000 0.119) 0.283 6.749 ( -0.342 0.000 -0.029) 0.343 12.127 ( 3.478 0.000 1.475) 3.777 12.486 ( -1.463 0.000 -1.201) 1.893 12.582 ( 6.699 0.000 1.739) 6.921 12.602 ( -1.112 0.000 0.678) 1.302 12.725 ( -2.054 0.000 2.123) 2.954 13.079 ( -7.139 0.000 -6.927) 9.947 ======================= Grid point 127 (61/104) ======================= q-point: ( 0.00 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( -5.572 5.012 15.854) 17.536 0.793 ( -6.498 1.632 17.298) 18.550 1.172 ( 2.867 5.264 -0.553) 6.020 1.264 ( -4.610 3.158 9.279) 10.832 1.419 ( 3.860 2.223 -3.232) 5.504 1.464 ( 4.409 5.785 -7.797) 10.663 1.495 ( -0.003 0.216 6.205) 6.209 1.583 ( 0.893 4.363 -2.032) 4.895 1.709 ( 3.170 1.365 -1.026) 3.601 1.793 ( 3.755 1.908 1.895) 4.618 1.940 ( -0.690 2.982 -3.442) 4.606 2.017 ( -2.355 0.689 -1.726) 3.000 2.180 ( 0.180 0.590 1.850) 1.950 2.204 ( 0.734 2.057 -0.086) 2.185 2.243 ( 0.504 0.373 -3.513) 3.568 2.368 ( -1.025 5.653 -4.607) 7.365 2.691 ( -1.825 -2.688 -0.152) 3.252 2.855 ( 1.834 -0.698 -2.275) 3.004 2.874 ( -0.607 8.699 3.769) 9.499 2.976 ( -5.040 -1.845 1.041) 5.467 2.991 ( 7.131 -0.432 0.458) 7.159 3.131 ( 1.887 11.240 -2.661) 11.704 3.264 ( -0.797 -0.106 0.684) 1.056 3.419 ( -1.153 -0.735 0.036) 1.368 3.487 ( 0.234 2.228 -1.473) 2.681 3.589 ( -4.020 0.041 2.194) 4.579 3.720 ( 0.261 6.384 0.598) 6.417 3.757 ( -1.109 5.508 0.204) 5.622 3.841 ( -1.083 -0.670 -1.620) 2.061 3.875 ( 2.562 1.123 -0.294) 2.813 4.553 ( 0.143 -4.382 0.672) 4.435 4.645 ( 0.672 -3.243 1.040) 3.471 4.847 ( -0.173 -4.111 0.677) 4.170 4.928 ( 1.014 -5.191 -2.552) 5.873 6.707 ( 0.060 -2.347 0.181) 2.355 6.726 ( 0.206 -2.005 -0.000) 2.015 12.127 ( 1.238 -3.725 0.338) 3.939 12.411 ( 0.150 -4.950 -0.230) 4.957 12.605 ( -0.465 -1.529 0.762) 1.771 12.610 ( -0.399 -2.693 0.026) 2.722 12.750 ( 1.052 1.535 0.731) 2.000 12.903 ( -3.845 -0.147 -1.307) 4.063 ======================= Grid point 128 (62/104) ======================= q-point: ( 0.12 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( -4.130 8.021 14.046) 16.694 0.901 ( 1.173 8.620 13.702) 16.230 1.222 ( 1.405 5.307 2.156) 5.898 1.258 ( -0.353 -4.849 -2.102) 5.297 1.402 ( -0.018 1.958 -2.655) 3.299 1.488 ( 1.044 0.787 -5.963) 6.104 1.546 ( -0.733 4.612 2.349) 5.227 1.570 ( -0.272 0.984 -1.411) 1.741 1.728 ( 1.110 -1.575 -1.517) 2.453 1.866 ( 2.105 2.556 2.763) 4.313 1.919 ( -0.831 4.547 -2.562) 5.285 2.018 ( 1.969 3.180 2.978) 4.781 2.185 ( -1.090 0.646 1.913) 2.295 2.221 ( 1.468 3.423 -0.476) 3.754 2.278 ( 6.640 -0.917 -4.724) 8.200 2.322 ( -0.535 5.137 -2.340) 5.670 2.651 ( -1.764 -3.109 0.979) 3.706 2.835 ( -2.174 1.310 -0.956) 2.712 2.887 ( -0.528 8.551 2.732) 8.993 2.925 ( -0.541 -0.678 -2.340) 2.495 3.144 ( 5.753 4.647 -4.717) 8.772 3.153 ( 4.027 4.791 0.102) 6.260 3.226 ( -3.748 -3.469 -0.307) 5.116 3.355 ( -4.074 -0.164 3.392) 5.304 3.475 ( -1.329 2.758 0.304) 3.077 3.559 ( -1.228 3.387 2.551) 4.414 3.727 ( 0.336 6.426 -0.053) 6.435 3.738 ( -0.767 5.829 -0.500) 5.900 3.833 ( 0.456 -1.388 0.977) 1.757 3.919 ( 2.644 0.735 -2.416) 3.656 4.536 ( -1.654 -3.655 0.394) 4.031 4.668 ( 0.680 -3.302 0.241) 3.380 4.844 ( -0.733 -3.768 1.195) 4.020 4.919 ( -0.131 -5.307 -3.005) 6.100 6.708 ( -0.007 -2.373 -0.146) 2.377 6.732 ( 0.537 -2.020 -0.211) 2.101 12.139 ( 0.270 -3.327 -0.907) 3.459 12.405 ( -1.026 -5.579 0.126) 5.674 12.585 ( -1.331 -0.175 1.082) 1.724 12.639 ( 2.119 -1.979 -0.078) 2.901 12.741 ( -0.886 3.800 1.106) 4.055 12.891 ( 1.842 -2.805 0.539) 3.399 ======================= Grid point 129 (63/104) ======================= q-point: ( 0.25 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 11.042 9.233 6.167) 15.659 1.000 ( 2.070 9.042 7.761) 12.094 1.198 ( -1.752 1.129 -8.365) 8.620 1.244 ( -1.522 2.533 3.659) 4.703 1.387 ( -1.695 -2.744 -1.677) 3.635 1.441 ( 0.259 4.402 -6.217) 7.622 1.508 ( -0.307 2.059 -4.488) 4.947 1.569 ( -0.512 2.230 1.074) 2.528 1.751 ( 1.503 -0.724 -1.496) 2.240 1.851 ( -2.696 4.237 0.220) 5.027 1.930 ( 1.086 1.103 2.781) 3.183 2.066 ( -0.508 3.185 4.238) 5.326 2.173 ( -1.076 0.878 1.649) 2.156 2.254 ( 2.366 2.826 -1.131) 3.855 2.302 ( -1.336 2.993 1.489) 3.600 2.406 ( 8.710 -1.147 -5.777) 10.514 2.675 ( 3.896 -3.734 1.621) 5.635 2.800 ( -0.689 0.653 -0.896) 1.305 2.867 ( -3.320 -0.383 -1.715) 3.757 2.907 ( -0.422 8.570 1.605) 8.729 3.075 ( -3.406 6.920 -2.620) 8.145 3.211 ( 1.372 1.099 -0.102) 1.760 3.250 ( 0.225 -1.188 3.931) 4.113 3.351 ( 0.720 -3.583 -0.330) 3.670 3.445 ( -2.460 6.018 3.520) 7.393 3.554 ( -0.018 5.427 -0.427) 5.443 3.723 ( -0.405 5.401 -0.718) 5.464 3.733 ( 0.357 6.349 -0.283) 6.365 3.853 ( 0.991 -1.120 0.025) 1.496 3.935 ( 1.302 -0.045 -3.942) 4.152 4.514 ( -0.744 -2.606 0.153) 2.714 4.669 ( -0.528 -3.319 -0.111) 3.363 4.835 ( -1.426 -3.509 1.997) 4.282 4.891 ( -0.622 -4.804 -2.669) 5.531 6.704 ( -0.237 -2.291 -0.384) 2.335 6.740 ( 0.516 -2.165 -0.443) 2.269 12.127 ( -0.554 -2.394 -2.110) 3.239 12.366 ( -3.458 -5.127 0.827) 6.239 12.583 ( 0.618 2.969 0.607) 3.092 12.659 ( 0.470 2.968 -0.313) 3.021 12.768 ( 2.493 -3.712 0.633) 4.516 12.951 ( 3.374 -4.033 2.572) 5.854 ======================= Grid point 130 (64/104) ======================= q-point: ( 0.38 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 1.652 2.408 -1.590) 3.325 1.040 ( 3.463 5.544 -7.800) 10.177 1.150 ( 2.069 7.175 3.908) 8.428 1.226 ( -2.222 5.785 0.501) 6.217 1.332 ( -1.039 5.406 -2.717) 6.139 1.423 ( -0.857 -0.535 1.799) 2.063 1.507 ( 3.322 3.030 -6.603) 7.989 1.577 ( 2.125 1.927 -1.092) 3.070 1.742 ( 1.146 6.156 -4.770) 7.872 1.831 ( -1.993 -0.670 4.079) 4.589 1.959 ( -0.031 -1.239 3.388) 3.608 2.068 ( -0.826 1.823 3.063) 3.659 2.164 ( -1.738 1.158 3.094) 3.733 2.264 ( -2.798 2.427 -0.181) 3.708 2.281 ( 0.855 2.290 -2.317) 3.368 2.474 ( 2.202 -1.610 -5.597) 6.226 2.741 ( -1.900 -1.798 1.245) 2.897 2.819 ( 6.487 -4.792 0.354) 8.073 2.847 ( 1.929 1.414 2.569) 3.510 2.904 ( -1.619 6.152 2.256) 6.750 3.042 ( 0.000 6.677 0.024) 6.677 3.190 ( -7.972 1.343 5.134) 9.577 3.254 ( 2.746 -0.402 -1.093) 2.983 3.342 ( 0.733 -1.134 -3.421) 3.678 3.450 ( -0.291 6.135 2.937) 6.808 3.559 ( 1.138 5.241 -1.614) 5.601 3.713 ( -0.133 5.597 -0.863) 5.664 3.736 ( 0.235 6.447 -0.387) 6.463 3.861 ( 0.495 -0.239 -1.764) 1.848 3.922 ( 0.040 -0.847 -3.798) 3.891 4.511 ( -0.010 -2.133 0.709) 2.248 4.653 ( -0.837 -3.032 -0.428) 3.174 4.814 ( -2.273 -3.628 2.137) 4.785 4.878 ( 0.956 -4.122 -1.729) 4.571 6.698 ( -0.123 -2.201 -0.335) 2.229 6.743 ( 0.160 -2.281 -0.729) 2.400 12.091 ( -1.891 -1.661 -2.028) 3.232 12.312 ( -2.073 -2.671 -0.020) 3.381 12.608 ( 1.482 3.497 0.208) 3.803 12.663 ( 0.060 2.800 0.133) 2.804 12.809 ( 1.493 -5.520 -0.402) 5.733 13.035 ( 3.200 -5.373 3.958) 7.401 ======================= Grid point 131 (65/104) ======================= q-point: (-0.50 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( -4.832 4.084 -8.015) 10.211 1.053 ( -0.622 2.633 -2.355) 3.587 1.137 ( -6.798 10.136 1.766) 12.331 1.196 ( -0.952 6.082 -0.547) 6.180 1.347 ( 1.730 7.339 2.637) 7.988 1.442 ( 1.695 0.700 1.354) 2.279 1.519 ( 2.784 4.660 -8.262) 9.885 1.618 ( 2.163 0.430 -1.225) 2.523 1.784 ( -5.178 1.296 0.403) 5.353 1.816 ( 9.299 6.621 -2.574) 11.702 1.970 ( -0.778 -3.628 2.741) 4.613 2.088 ( 0.732 1.151 2.998) 3.294 2.155 ( -1.194 -1.263 3.417) 3.834 2.202 ( -3.380 1.457 1.774) 4.086 2.258 ( -2.085 3.052 -2.172) 4.287 2.450 ( -0.252 -0.338 -4.578) 4.597 2.708 ( -3.915 -1.525 4.271) 5.991 2.865 ( -2.979 1.238 1.361) 3.501 2.889 ( 0.937 -0.058 -0.003) 0.939 2.963 ( 5.043 -3.141 4.279) 7.321 3.055 ( 1.302 7.744 -0.475) 7.867 3.083 ( -4.552 1.659 3.312) 5.869 3.314 ( 3.113 -0.333 -1.387) 3.424 3.341 ( 3.061 0.138 -4.437) 5.393 3.458 ( -0.358 5.967 1.829) 6.251 3.565 ( 0.571 4.671 -1.701) 5.004 3.707 ( 0.037 5.902 -0.751) 5.950 3.737 ( 0.190 6.937 -0.503) 6.958 3.853 ( 0.370 0.671 -2.959) 3.057 3.889 ( -1.521 -1.081 -2.163) 2.857 4.520 ( 0.445 -2.135 1.127) 2.455 4.637 ( -0.651 -2.771 -0.480) 2.886 4.790 ( -1.547 -3.598 2.022) 4.408 4.898 ( 1.922 -4.141 -1.341) 4.758 6.696 ( 0.108 -2.174 -0.194) 2.186 6.738 ( -0.034 -2.281 -0.880) 2.445 12.044 ( -1.766 -0.826 -0.927) 2.159 12.298 ( 0.789 -1.832 -0.962) 2.214 12.627 ( 0.238 3.269 0.057) 3.278 12.663 ( -0.115 2.511 0.320) 2.533 12.814 ( -0.705 -5.196 -0.199) 5.247 13.104 ( 1.638 -6.826 3.170) 7.702 ======================= Grid point 132 (66/104) ======================= q-point: (-0.38 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( -8.789 7.356 -3.550) 11.999 0.992 ( -5.359 13.364 1.843) 14.516 1.068 ( -0.785 2.019 1.736) 2.777 1.161 ( -2.170 4.966 2.261) 5.872 1.400 ( 1.597 5.129 3.464) 6.392 1.489 ( 2.751 3.453 -1.398) 4.631 1.509 ( 2.145 5.937 -8.005) 10.195 1.626 ( -2.498 1.413 -2.114) 3.564 1.685 ( -0.774 2.962 -3.497) 4.648 1.881 ( -4.432 -1.977 0.790) 4.917 2.026 ( 5.340 1.373 2.978) 6.266 2.126 ( 0.608 -0.334 4.185) 4.242 2.157 ( -3.044 -4.081 5.731) 7.666 2.183 ( -2.774 5.481 3.504) 7.072 2.189 ( 0.537 2.548 -5.175) 5.793 2.415 ( -0.765 0.217 -3.785) 3.867 2.654 ( -2.920 -3.401 2.987) 5.387 2.831 ( -0.895 -2.019 -0.561) 2.278 2.886 ( -0.604 5.658 0.569) 5.718 3.002 ( -2.588 1.238 -0.318) 2.887 3.064 ( 1.273 5.918 0.475) 6.072 3.114 ( 2.192 -1.379 4.700) 5.366 3.307 ( -0.445 1.607 -2.599) 3.088 3.409 ( 2.878 -2.485 -2.907) 4.786 3.478 ( 2.010 3.949 2.290) 4.987 3.570 ( 2.452 4.552 -2.954) 5.955 3.702 ( -0.205 5.594 -0.558) 5.625 3.742 ( 1.162 7.655 -0.972) 7.803 3.837 ( -0.747 0.680 -1.568) 1.865 3.846 ( -1.524 0.334 -0.951) 1.827 4.547 ( 1.543 -2.718 0.886) 3.249 4.619 ( -1.133 -2.624 0.103) 2.860 4.788 ( 0.063 -3.635 1.742) 4.031 4.920 ( 1.459 -4.526 -1.926) 5.131 6.698 ( 0.159 -2.064 -0.154) 2.076 6.733 ( 0.049 -2.348 -0.680) 2.445 12.025 ( -0.015 -0.405 0.191) 0.448 12.324 ( 2.503 -2.591 -0.591) 3.650 12.617 ( -1.066 3.462 -0.097) 3.624 12.662 ( -0.425 2.604 0.278) 2.653 12.783 ( -2.657 -4.633 0.433) 5.359 13.130 ( -0.296 -7.866 1.023) 7.938 ======================= Grid point 133 (67/104) ======================= q-point: (-0.25 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( -7.243 8.326 7.612) 13.407 0.924 ( -6.294 13.180 10.708) 18.110 1.104 ( 4.497 2.982 -3.386) 6.371 1.170 ( 1.673 5.879 3.257) 6.926 1.441 ( 0.540 1.395 -0.040) 1.497 1.465 ( -3.402 1.162 0.210) 3.601 1.506 ( 2.617 6.423 -7.509) 10.222 1.590 ( 1.656 6.080 -1.787) 6.550 1.683 ( -1.584 0.040 -0.992) 1.869 1.745 ( -9.703 3.390 6.548) 12.187 2.065 ( -4.149 -0.099 -2.099) 4.651 2.111 ( 2.328 -0.442 0.654) 2.458 2.157 ( -2.045 1.375 3.378) 4.181 2.182 ( 0.782 -1.186 3.175) 3.478 2.232 ( 3.459 4.003 0.509) 5.315 2.366 ( -1.258 0.292 -4.810) 4.980 2.676 ( 3.344 -2.869 0.429) 4.427 2.812 ( -0.652 -1.483 -1.119) 1.969 2.888 ( -0.378 7.565 1.981) 7.829 2.935 ( -3.063 -0.999 -1.645) 3.617 3.076 ( 0.221 8.728 -0.595) 8.751 3.162 ( -0.574 -2.214 3.549) 4.222 3.282 ( -0.578 1.504 -1.718) 2.355 3.405 ( -0.744 -1.141 -0.482) 1.445 3.504 ( -0.206 3.595 -0.187) 3.606 3.632 ( 3.704 0.795 -1.479) 4.066 3.696 ( -0.086 4.686 0.552) 4.719 3.771 ( 3.539 6.566 -3.598) 8.281 3.803 ( -2.122 2.366 1.020) 3.338 3.842 ( 1.195 0.322 0.363) 1.290 4.552 ( -0.820 -2.439 -2.050) 3.290 4.624 ( 0.809 -3.837 2.502) 4.652 4.812 ( 1.218 -4.061 1.365) 4.454 4.924 ( 0.477 -4.569 -2.161) 5.077 6.701 ( 0.290 -2.001 -0.098) 2.025 6.730 ( -0.157 -2.415 -0.288) 2.437 12.045 ( 1.714 -0.960 0.966) 2.189 12.373 ( 2.492 -4.708 0.378) 5.340 12.602 ( -0.126 3.901 0.060) 3.903 12.649 ( -1.057 2.277 0.032) 2.511 12.732 ( -3.139 -3.477 1.243) 4.847 13.104 ( -2.431 -7.796 -1.897) 8.384 ======================= Grid point 134 (68/104) ======================= q-point: (-0.12 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 0.379 2.931 17.891) 18.133 0.884 ( -7.874 9.200 14.683) 19.032 1.145 ( 2.266 3.946 -3.977) 6.044 1.276 ( 8.677 4.631 -0.840) 9.871 1.354 ( -9.403 2.558 6.812) 11.890 1.473 ( 0.128 0.912 2.349) 2.523 1.495 ( -0.809 6.228 -4.309) 7.616 1.571 ( -0.763 5.344 0.562) 5.428 1.645 ( 2.460 6.594 0.313) 7.045 1.731 ( 2.057 -0.638 0.156) 2.159 1.992 ( -1.860 0.630 -4.400) 4.818 2.093 ( -3.473 0.139 -1.568) 3.813 2.161 ( 0.608 1.166 1.698) 2.148 2.201 ( -0.292 0.163 0.940) 0.998 2.262 ( -0.400 1.359 -1.080) 1.782 2.366 ( 3.731 3.568 -3.180) 6.064 2.714 ( -0.380 -2.257 -0.521) 2.347 2.817 ( 2.707 -2.449 -1.303) 3.876 2.874 ( -1.933 7.036 2.978) 7.881 2.915 ( 1.598 1.891 -0.814) 2.606 3.059 ( -3.133 2.549 1.023) 4.166 3.136 ( -1.709 5.517 -0.784) 5.828 3.269 ( -0.318 0.561 0.067) 0.648 3.406 ( 0.774 -0.353 1.034) 1.339 3.493 ( 0.082 2.933 -1.880) 3.485 3.639 ( -1.707 0.115 0.230) 1.727 3.709 ( 0.278 5.405 1.371) 5.583 3.776 ( -1.554 4.386 1.088) 4.778 3.816 ( 3.587 3.326 -2.953) 5.714 3.876 ( 0.948 -1.945 -0.842) 2.322 4.533 ( 0.550 -2.465 -0.589) 2.593 4.643 ( -0.407 -4.609 1.403) 4.835 4.838 ( 0.679 -4.455 0.903) 4.596 4.921 ( 0.877 -4.450 -1.720) 4.850 6.705 ( 0.133 -2.208 0.027) 2.212 6.725 ( -0.190 -2.198 0.100) 2.209 12.090 ( 2.214 -2.514 0.989) 3.493 12.405 ( 0.716 -5.733 0.211) 5.782 12.608 ( -0.348 -0.669 0.735) 1.053 12.629 ( -0.707 0.942 -0.750) 1.397 12.710 ( 0.438 0.445 2.229) 2.314 13.015 ( -5.100 -4.713 -3.701) 7.869 ======================= Grid point 135 (69/104) ======================= q-point: ( 0.00 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 1.302 4.208 13.080) 13.802 0.910 ( -6.725 8.620 9.490) 14.478 1.221 ( -1.257 -0.380 -2.978) 3.255 1.311 ( 2.333 2.689 -2.779) 4.516 1.466 ( -1.342 -0.661 -1.136) 1.879 1.540 ( 4.111 4.914 -1.690) 6.626 1.588 ( 1.064 3.148 -1.259) 3.553 1.613 ( -0.012 -2.516 -3.545) 4.347 1.754 ( -0.043 5.288 3.076) 6.117 1.818 ( 0.895 -0.735 1.286) 1.731 2.020 ( -0.987 3.566 -2.184) 4.296 2.083 ( 0.377 5.287 -0.269) 5.308 2.190 ( -0.180 1.746 1.905) 2.590 2.229 ( 1.619 2.061 0.305) 2.639 2.319 ( -1.003 4.791 0.284) 4.903 2.503 ( -1.937 5.098 0.332) 5.463 2.649 ( 0.001 0.181 -2.341) 2.348 2.807 ( 4.074 -2.158 -2.599) 5.292 2.915 ( -3.273 -2.148 1.831) 4.322 2.973 ( 4.020 0.289 2.114) 4.551 3.058 ( -0.203 1.108 6.508) 6.605 3.228 ( -3.131 -1.847 1.212) 3.832 3.366 ( -0.364 6.907 -0.384) 6.927 3.458 ( 1.334 9.447 -4.558) 10.573 3.560 ( 0.280 3.112 -0.277) 3.137 3.624 ( -1.711 2.618 1.861) 3.639 3.803 ( -0.104 1.458 1.745) 2.276 3.853 ( 0.154 3.652 -1.601) 3.991 3.901 ( -0.861 7.904 -1.682) 8.127 3.963 ( 1.772 6.346 -1.621) 6.785 4.465 ( -0.596 -3.504 0.644) 3.612 4.563 ( 1.221 -4.398 0.544) 4.597 4.738 ( 0.152 -6.212 -0.216) 6.218 4.794 ( 0.321 -7.658 -1.581) 7.826 6.649 ( 0.035 -2.903 0.060) 2.903 6.672 ( 0.247 -2.988 0.046) 2.999 12.072 ( 1.009 -1.437 -0.629) 1.865 12.283 ( 0.041 -7.006 0.421) 7.019 12.522 ( 0.312 -4.181 0.156) 4.195 12.544 ( -1.472 -4.090 -0.828) 4.425 12.809 ( 1.171 3.343 2.600) 4.394 12.908 ( -2.129 0.272 -1.006) 2.370 ======================= Grid point 136 (70/104) ======================= q-point: ( 0.12 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 1.752 10.756 8.720) 13.958 1.009 ( 4.286 3.264 10.982) 12.232 1.181 ( -0.752 -1.430 -1.609) 2.280 1.357 ( 2.676 4.798 -1.525) 5.701 1.441 ( 0.209 0.806 -3.034) 3.146 1.516 ( -1.847 2.359 -7.102) 7.709 1.589 ( 0.180 1.916 1.138) 2.236 1.600 ( -0.713 0.074 -3.483) 3.555 1.766 ( -0.239 3.787 1.159) 3.968 1.850 ( 1.354 -4.399 2.702) 5.337 1.999 ( -0.122 4.183 -1.058) 4.317 2.117 ( 1.513 4.485 1.103) 4.860 2.184 ( -0.732 0.604 0.882) 1.296 2.269 ( 1.513 1.641 -0.649) 2.325 2.325 ( 1.941 4.459 1.843) 5.201 2.459 ( -2.088 4.923 1.538) 5.564 2.610 ( -1.904 1.528 -1.989) 3.149 2.840 ( 0.560 0.642 -2.142) 2.305 2.888 ( -0.453 -0.614 -1.358) 1.558 3.087 ( 4.098 0.668 2.931) 5.083 3.096 ( 1.960 -0.686 4.555) 5.006 3.154 ( -4.974 -2.975 0.167) 5.798 3.351 ( -1.121 5.107 -0.263) 5.235 3.434 ( 0.050 13.110 -4.300) 13.797 3.569 ( 0.662 4.420 -0.082) 4.470 3.628 ( 0.314 2.581 2.112) 3.350 3.812 ( 0.237 0.267 0.937) 1.003 3.846 ( 0.208 4.364 -1.454) 4.605 3.886 ( -0.109 8.386 -0.138) 8.388 3.978 ( 1.135 4.933 -2.345) 5.579 4.457 ( -0.662 -3.360 0.709) 3.497 4.582 ( 0.514 -4.793 -0.260) 4.828 4.739 ( -0.064 -6.188 0.413) 6.202 4.783 ( -0.407 -7.588 -1.776) 7.804 6.650 ( 0.024 -2.899 -0.104) 2.901 6.677 ( 0.399 -3.048 -0.208) 3.081 12.083 ( 0.826 -1.708 -1.231) 2.262 12.278 ( -0.973 -6.651 0.427) 6.736 12.545 ( 1.722 -3.468 0.043) 3.872 12.555 ( 2.971 -4.477 0.298) 5.382 12.830 ( -1.298 3.669 0.670) 3.949 12.864 ( -0.993 0.301 0.979) 1.427 ======================= Grid point 137 (71/104) ======================= q-point: ( 0.25 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( 8.694 10.831 5.691) 15.009 1.090 ( 0.758 1.304 0.378) 1.555 1.224 ( 4.246 1.457 5.129) 6.816 1.323 ( -5.317 2.650 -3.157) 6.727 1.402 ( -1.640 3.892 0.972) 4.334 1.519 ( 5.541 3.053 -6.876) 9.343 1.560 ( -0.620 2.525 -3.352) 4.242 1.596 ( 0.260 1.505 0.566) 1.629 1.767 ( 0.501 1.775 0.274) 1.864 1.885 ( 0.105 -5.296 2.418) 5.823 1.969 ( -2.407 6.052 -1.317) 6.644 2.140 ( -0.902 3.758 2.988) 4.885 2.186 ( 1.159 -0.792 0.452) 1.475 2.280 ( 0.870 0.351 -1.652) 1.900 2.389 ( 0.829 4.119 2.473) 4.876 2.446 ( 1.110 4.824 -2.533) 5.561 2.598 ( 2.263 -2.511 -0.082) 3.381 2.811 ( -2.983 -0.473 -3.249) 4.436 2.853 ( -1.534 1.805 1.550) 2.831 3.072 ( -3.478 0.353 0.339) 3.513 3.114 ( -0.997 0.693 5.206) 5.346 3.206 ( 5.336 -2.342 -1.840) 6.111 3.321 ( -2.033 5.754 -0.777) 6.152 3.418 ( 0.294 12.589 -1.820) 12.723 3.584 ( 0.652 6.179 1.251) 6.338 3.643 ( 0.497 2.706 -0.109) 2.753 3.825 ( 0.841 -0.093 0.045) 0.847 3.843 ( 0.387 5.335 -1.298) 5.504 3.890 ( 0.191 7.576 0.604) 7.603 3.972 ( 0.013 4.251 -2.576) 4.971 4.454 ( -0.043 -2.820 0.406) 2.850 4.581 ( -0.165 -4.856 -0.489) 4.883 4.735 ( -1.162 -5.931 1.309) 6.184 4.763 ( -0.120 -7.264 -1.852) 7.497 6.648 ( -0.142 -2.793 -0.227) 2.806 6.682 ( 0.326 -3.222 -0.495) 3.277 12.082 ( -0.064 -1.545 -1.678) 2.282 12.258 ( -1.288 -5.439 0.552) 5.617 12.592 ( 2.883 -2.516 0.293) 3.837 12.624 ( 3.848 -4.393 0.568) 5.868 12.782 ( -2.453 3.701 -0.830) 4.517 12.885 ( 0.965 -1.545 2.390) 3.005 ======================= Grid point 138 (72/104) ======================= q-point: ( 0.38 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( -1.277 2.609 -0.207) 2.913 1.185 ( -5.043 5.281 -3.626) 8.153 1.257 ( 7.697 4.601 1.855) 9.157 1.328 ( 3.263 2.125 2.950) 4.885 1.398 ( -1.003 4.798 3.605) 6.084 1.529 ( -0.584 6.881 -2.572) 7.369 1.577 ( 5.260 2.679 -5.721) 8.220 1.615 ( 1.291 2.317 0.912) 2.805 1.801 ( 2.252 -0.032 -0.077) 2.253 1.885 ( -1.217 -3.382 2.204) 4.216 1.923 ( -0.741 6.085 -0.408) 6.144 2.120 ( -1.996 2.901 1.429) 3.800 2.220 ( -0.590 2.410 3.616) 4.385 2.279 ( 0.562 -1.497 -4.368) 4.651 2.330 ( -4.236 3.726 -2.368) 6.118 2.472 ( 1.237 1.227 -2.874) 3.361 2.664 ( 2.919 -4.538 0.021) 5.396 2.745 ( -1.029 -2.632 2.450) 3.740 2.872 ( 1.342 2.401 2.751) 3.890 3.008 ( -4.444 2.431 1.393) 5.254 3.129 ( 0.852 -1.387 -0.040) 1.628 3.240 ( -1.379 -1.823 -2.017) 3.049 3.288 ( 0.452 9.308 0.831) 9.356 3.419 ( 1.004 10.108 -2.106) 10.374 3.605 ( 0.302 7.131 1.682) 7.333 3.648 ( 0.753 2.916 -1.442) 3.339 3.834 ( 0.433 1.271 -1.965) 2.380 3.850 ( 0.890 4.443 0.432) 4.552 3.895 ( -0.032 6.894 0.303) 6.900 3.951 ( -0.453 4.886 -2.287) 5.414 4.460 ( 0.367 -2.426 0.519) 2.508 4.572 ( -0.402 -4.534 -0.548) 4.585 4.712 ( -1.908 -6.006 1.116) 6.400 4.763 ( 0.917 -6.766 -0.809) 6.875 6.644 ( -0.109 -2.693 -0.203) 2.703 6.682 ( 0.105 -3.343 -0.727) 3.423 12.060 ( -1.096 -0.919 -1.538) 2.101 12.243 ( -0.572 -4.193 0.133) 4.234 12.639 ( 1.811 -2.125 0.342) 2.813 12.689 ( 2.643 -3.243 0.492) 4.213 12.746 ( -0.946 3.855 -0.460) 3.996 12.919 ( 0.989 -4.735 2.090) 5.270 ======================= Grid point 139 (73/104) ======================= q-point: (-0.50 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( -3.150 5.764 -1.778) 6.805 1.096 ( -2.946 2.733 3.223) 5.152 1.316 ( -1.667 6.566 -1.173) 6.875 1.362 ( -1.252 7.931 -2.161) 8.315 1.435 ( 3.663 0.455 3.195) 4.882 1.515 ( 0.342 7.535 -0.574) 7.564 1.636 ( 3.753 3.703 -4.768) 7.109 1.647 ( 1.628 3.107 1.087) 3.672 1.790 ( -3.151 -2.814 1.033) 4.349 1.881 ( -0.031 0.393 0.572) 0.694 1.982 ( 5.040 3.080 1.772) 6.167 2.106 ( -0.641 1.425 2.320) 2.797 2.144 ( -6.784 2.324 -2.388) 7.558 2.242 ( 0.304 1.772 -3.424) 3.867 2.299 ( 0.087 0.997 0.305) 1.047 2.461 ( 0.099 0.228 -3.003) 3.014 2.658 ( -4.942 -2.536 4.784) 7.331 2.792 ( 2.052 -3.425 0.575) 4.033 2.901 ( -0.978 -0.945 4.392) 4.598 2.967 ( 0.714 2.892 0.756) 3.073 3.117 ( -1.740 -1.011 -4.097) 4.565 3.231 ( 3.078 1.257 0.567) 3.373 3.311 ( 1.053 7.692 -0.092) 7.764 3.423 ( 1.227 8.216 -3.076) 8.858 3.599 ( -1.862 5.228 0.993) 5.638 3.662 ( 1.424 4.652 -1.034) 4.974 3.820 ( -0.813 1.666 -1.365) 2.302 3.870 ( 0.952 4.414 0.262) 4.523 3.894 ( 0.035 6.570 -0.233) 6.575 3.934 ( 0.109 6.728 -1.948) 7.005 4.470 ( 0.334 -2.305 0.656) 2.419 4.562 ( -0.437 -4.321 -0.480) 4.370 4.690 ( -1.170 -5.790 1.342) 6.058 4.779 ( 1.199 -7.120 -0.671) 7.252 6.642 ( 0.106 -2.695 -0.136) 2.700 6.678 ( -0.025 -3.310 -0.796) 3.405 12.032 ( -0.862 -0.042 -0.921) 1.262 12.241 ( 0.401 -3.920 -0.370) 3.958 12.655 ( -0.353 -2.310 0.532) 2.397 12.719 ( 0.447 -0.936 -0.315) 1.084 12.740 ( 0.210 3.449 0.135) 3.458 12.943 ( 0.182 -7.599 1.764) 7.803 ======================= Grid point 140 (74/104) ======================= q-point: (-0.38 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( -6.069 9.729 1.069) 11.516 1.113 ( 1.318 2.924 4.794) 5.768 1.236 ( -5.685 8.334 0.031) 10.089 1.311 ( -1.728 9.153 -0.525) 9.330 1.486 ( -0.362 2.087 1.736) 2.739 1.531 ( 1.829 2.842 -3.621) 4.953 1.644 ( 0.092 2.853 -2.850) 4.034 1.679 ( 1.149 3.932 -2.528) 4.814 1.727 ( -3.191 -0.227 0.394) 3.224 1.882 ( -0.600 2.868 0.035) 2.931 2.022 ( -2.131 -6.154 -0.344) 6.522 2.067 ( -0.049 0.597 2.936) 2.996 2.130 ( 1.298 2.310 3.210) 4.162 2.264 ( 4.054 3.977 -2.621) 6.255 2.299 ( -1.923 4.086 3.003) 5.423 2.433 ( -1.232 0.421 -3.020) 3.289 2.586 ( -3.299 -1.431 3.181) 4.801 2.801 ( -0.276 -0.920 -0.316) 1.011 2.923 ( -0.452 -2.277 3.397) 4.115 2.994 ( -0.268 -2.046 0.227) 2.076 3.057 ( -1.002 1.345 -0.246) 1.695 3.301 ( 1.513 -3.045 -2.700) 4.342 3.336 ( 3.791 12.162 -0.248) 12.742 3.427 ( 1.314 7.172 -2.878) 7.839 3.569 ( -1.705 3.643 1.973) 4.480 3.668 ( -0.172 3.204 -1.437) 3.516 3.796 ( -1.029 3.231 -0.055) 3.392 3.886 ( 0.604 3.778 -0.720) 3.893 3.895 ( 0.351 7.489 0.204) 7.500 3.930 ( 0.809 8.131 -2.034) 8.421 4.484 ( 0.701 -2.936 0.491) 3.059 4.547 ( -0.948 -4.087 -0.121) 4.197 4.689 ( 0.156 -5.669 1.254) 5.808 4.792 ( 0.796 -7.613 -1.134) 7.738 6.645 ( 0.289 -2.690 -0.126) 2.708 6.672 ( -0.088 -3.277 -0.594) 3.331 12.022 ( 0.226 0.418 -0.270) 0.546 12.251 ( 0.943 -4.598 -0.318) 4.704 12.636 ( -2.104 -2.737 0.619) 3.507 12.710 ( -0.996 0.059 -0.400) 1.075 12.740 ( -0.292 3.435 -0.292) 3.460 12.948 ( -0.536 -8.421 1.398) 8.553 ======================= Grid point 141 (75/104) ======================= q-point: (-0.25 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( -7.141 12.608 3.904) 15.007 1.128 ( -7.338 5.604 9.564) 13.294 1.199 ( 3.289 6.394 -0.004) 7.191 1.313 ( 1.783 6.977 0.288) 7.207 1.467 ( -0.495 1.321 -6.385) 6.540 1.497 ( -3.132 1.448 2.664) 4.359 1.602 ( -0.275 1.869 -7.683) 7.912 1.651 ( -0.585 -2.286 -1.631) 2.869 1.727 ( 0.680 5.031 0.465) 5.098 1.842 ( -4.907 4.258 3.977) 7.617 1.998 ( 0.193 -3.133 -0.579) 3.192 2.109 ( 2.316 -0.482 1.532) 2.818 2.183 ( 2.557 2.239 1.537) 3.729 2.251 ( -4.849 5.625 3.377) 8.158 2.340 ( 3.670 5.618 1.035) 6.790 2.384 ( -0.896 1.677 -2.598) 3.219 2.615 ( 4.069 -2.600 -0.021) 4.829 2.781 ( -1.865 -1.635 -0.332) 2.503 2.903 ( -1.903 -1.412 0.057) 2.371 2.981 ( -0.388 -1.287 2.201) 2.579 3.070 ( -1.039 -0.716 3.120) 3.366 3.278 ( -1.640 -0.468 -0.506) 1.779 3.384 ( 2.217 10.324 -4.288) 11.397 3.430 ( 0.231 7.498 -0.723) 7.536 3.574 ( -0.072 2.795 2.069) 3.478 3.651 ( -0.246 -0.034 -0.509) 0.567 3.786 ( -0.207 4.741 0.408) 4.763 3.878 ( -0.288 3.950 -1.599) 4.271 3.913 ( 1.142 7.523 0.325) 7.616 3.934 ( 0.901 7.978 -2.015) 8.278 4.490 ( -0.143 -3.252 -1.333) 3.517 4.535 ( -0.514 -4.356 1.461) 4.623 4.708 ( 1.045 -5.747 0.746) 5.889 4.795 ( 0.445 -7.671 -1.390) 7.809 6.650 ( 0.246 -2.682 -0.241) 2.704 6.668 ( -0.141 -3.274 -0.072) 3.278 12.034 ( 1.016 0.131 0.087) 1.028 12.266 ( 0.687 -5.748 0.044) 5.789 12.590 ( -3.056 -3.551 0.318) 4.696 12.672 ( -2.863 -1.316 -1.014) 3.310 12.739 ( 0.535 3.875 0.554) 3.951 12.946 ( -0.391 -6.126 0.658) 6.174 ======================= Grid point 142 (76/104) ======================= q-point: (-0.12 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( -2.755 9.890 9.158) 13.758 1.027 ( -10.630 5.640 10.482) 15.959 1.239 ( 2.198 5.029 -4.924) 7.373 1.325 ( -2.027 -0.239 1.235) 2.386 1.458 ( 4.454 6.773 -2.602) 8.513 1.489 ( -0.550 -0.245 1.118) 1.269 1.564 ( 1.758 -1.802 -5.395) 5.953 1.639 ( 0.103 0.211 -2.569) 2.580 1.734 ( -1.116 5.245 4.897) 7.261 1.802 ( -0.577 3.250 1.164) 3.499 2.017 ( 1.765 2.664 -0.948) 3.333 2.131 ( -1.476 1.748 -1.795) 2.908 2.181 ( -2.581 3.461 2.817) 5.155 2.221 ( 0.385 2.437 -0.278) 2.483 2.335 ( -0.568 4.393 -1.201) 4.589 2.462 ( 5.473 5.175 1.163) 7.622 2.661 ( 0.180 -2.744 -1.638) 3.201 2.760 ( 1.419 -2.950 -0.519) 3.315 2.902 ( 1.274 0.788 1.865) 2.392 2.985 ( -2.981 -2.755 3.758) 5.532 3.039 ( -2.344 0.457 2.770) 3.657 3.256 ( -1.302 -1.509 1.527) 2.510 3.377 ( 0.062 9.835 -2.588) 10.170 3.441 ( 1.819 7.685 -1.522) 8.043 3.567 ( -0.916 3.176 0.229) 3.313 3.649 ( -1.005 0.426 0.735) 1.316 3.792 ( 0.241 3.410 1.203) 3.624 3.863 ( -0.136 3.688 -1.705) 4.065 3.927 ( -0.152 7.073 -2.463) 7.492 3.938 ( 1.459 7.487 -0.347) 7.636 4.473 ( -0.444 -2.890 -0.794) 3.030 4.543 ( 0.265 -4.700 1.337) 4.894 4.730 ( 0.874 -5.940 0.057) 6.004 4.795 ( 0.509 -7.602 -1.366) 7.740 6.650 ( -0.063 -2.842 -0.132) 2.845 6.668 ( 0.084 -3.079 0.227) 3.088 12.054 ( 1.121 -0.691 -0.082) 1.320 12.276 ( 0.331 -6.659 0.348) 6.676 12.540 ( -2.206 -3.971 0.091) 4.544 12.601 ( -3.557 -3.456 -1.388) 5.150 12.768 ( 1.514 3.884 1.975) 4.613 12.938 ( -0.722 -2.526 -0.452) 2.665 ======================= Grid point 143 (77/104) ======================= q-point: ( 0.00 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( -0.999 5.925 6.285) 8.695 1.034 ( -2.158 0.393 2.640) 3.432 1.251 ( -2.081 5.885 1.481) 6.415 1.371 ( 1.557 2.112 -0.930) 2.784 1.418 ( 0.936 -4.334 -3.452) 5.619 1.464 ( 2.054 -5.882 1.564) 6.423 1.622 ( 1.350 2.162 -4.974) 5.589 1.654 ( 0.683 -0.211 -3.405) 3.479 1.803 ( -0.768 1.804 2.265) 2.996 1.829 ( -0.256 0.239 0.866) 0.935 2.088 ( -0.602 2.722 -1.608) 3.218 2.121 ( 0.649 -0.514 -2.547) 2.678 2.263 ( -0.808 2.799 -0.030) 2.914 2.278 ( 0.451 1.594 0.300) 1.684 2.423 ( -2.509 5.320 3.913) 7.064 2.509 ( -4.295 -2.795 3.285) 6.087 2.723 ( 5.684 4.282 -1.657) 7.307 2.774 ( 6.136 -1.363 -2.057) 6.613 2.902 ( -2.336 1.679 4.113) 5.019 2.976 ( 1.268 -3.154 6.980) 7.764 3.027 ( -1.036 1.620 1.112) 2.221 3.122 ( -3.311 -6.083 1.758) 7.145 3.531 ( -0.499 5.314 0.244) 5.343 3.579 ( 0.337 -0.425 1.048) 1.180 3.619 ( 0.682 5.126 -1.720) 5.450 3.666 ( 0.497 0.494 -2.030) 2.147 3.876 ( -0.218 4.677 -0.618) 4.722 3.917 ( 0.262 1.466 -2.110) 2.583 4.046 ( -0.434 5.092 -0.848) 5.180 4.070 ( 0.278 2.925 -0.973) 3.096 4.433 ( -0.376 0.710 0.120) 0.812 4.481 ( 0.728 -3.356 0.114) 3.436 4.622 ( 0.222 -3.814 -0.840) 3.912 4.642 ( 0.351 -5.811 -1.094) 5.924 6.606 ( 0.086 -0.914 0.019) 0.919 6.618 ( 0.203 -1.918 0.040) 1.929 12.074 ( 0.530 1.814 -0.639) 1.995 12.150 ( 0.135 -5.483 -0.019) 5.485 12.463 ( -0.051 -1.244 -0.348) 1.292 12.474 ( -0.881 -2.237 -0.883) 2.561 12.869 ( 0.397 2.386 1.837) 3.037 12.903 ( -0.611 -0.913 0.412) 1.174 ======================= Grid point 144 (78/104) ======================= q-point: ( 0.12 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( 3.450 3.030 7.277) 8.605 1.061 ( 2.152 -0.068 3.224) 3.877 1.257 ( 1.841 8.827 1.671) 9.170 1.388 ( 0.752 -2.083 -0.753) 2.339 1.450 ( 4.370 1.540 -4.001) 6.122 1.531 ( 3.649 -5.240 0.009) 6.386 1.569 ( -1.947 2.578 -4.602) 5.623 1.624 ( -0.933 -1.905 -2.813) 3.524 1.786 ( -2.033 0.854 1.226) 2.523 1.812 ( -1.995 -0.061 0.643) 2.097 2.083 ( 0.693 3.534 -0.654) 3.661 2.133 ( 1.776 -1.365 -2.081) 3.058 2.241 ( -1.846 3.133 0.693) 3.702 2.282 ( -0.352 -0.698 -0.469) 0.912 2.411 ( -0.780 3.410 3.953) 5.278 2.464 ( -2.231 -1.981 3.911) 4.919 2.742 ( -2.192 7.866 -2.326) 8.490 2.842 ( 1.652 -1.614 -4.249) 4.836 2.918 ( 0.124 3.804 3.841) 5.407 3.029 ( -0.694 -5.987 7.620) 9.715 3.052 ( 3.752 -0.889 -0.628) 3.907 3.074 ( -1.128 -3.090 0.181) 3.295 3.526 ( -0.062 7.185 -0.755) 7.225 3.601 ( 1.495 -0.685 0.351) 1.682 3.620 ( 0.333 4.542 -1.870) 4.923 3.662 ( 0.314 0.178 -0.967) 1.033 3.873 ( 0.106 4.611 -0.186) 4.616 3.914 ( 0.618 1.378 -1.520) 2.142 4.036 ( -0.268 5.358 -0.195) 5.368 4.067 ( 0.063 2.394 -0.962) 2.581 4.426 ( -0.430 0.854 0.288) 0.999 4.487 ( 0.020 -4.253 -0.278) 4.262 4.623 ( 0.311 -3.823 -0.382) 3.855 4.637 ( -0.198 -5.271 -0.988) 5.366 6.608 ( 0.111 -0.832 -0.117) 0.848 6.622 ( 0.245 -2.016 -0.174) 2.038 12.079 ( 0.503 1.555 -0.802) 1.821 12.150 ( -0.037 -5.258 -0.043) 5.258 12.484 ( 2.180 -1.637 -0.426) 2.759 12.487 ( 2.625 -1.943 0.253) 3.276 12.878 ( -0.580 1.082 1.435) 1.888 12.881 ( -1.714 0.732 0.151) 1.870 ======================= Grid point 145 (79/104) ======================= q-point: ( 0.25 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( 0.820 1.474 3.936) 4.282 1.142 ( 3.491 -0.594 6.955) 7.805 1.333 ( 4.173 6.690 1.533) 8.032 1.384 ( -0.312 1.964 -2.573) 3.252 1.445 ( -1.253 2.801 -2.590) 4.015 1.529 ( 1.933 -1.998 -3.345) 4.350 1.597 ( 3.190 2.142 -0.865) 3.939 1.666 ( 5.853 0.236 -1.191) 5.978 1.753 ( -2.595 -3.051 2.648) 4.801 1.782 ( -0.564 -1.305 -1.054) 1.770 2.078 ( -0.687 4.450 -1.610) 4.782 2.148 ( 1.407 -2.530 -2.046) 3.545 2.215 ( -1.446 3.250 1.646) 3.920 2.268 ( -0.735 -1.731 0.332) 1.910 2.450 ( 1.859 2.047 2.501) 3.729 2.483 ( 0.931 -1.231 2.795) 3.193 2.651 ( -4.684 6.285 -2.736) 8.303 2.764 ( -5.910 -4.123 -2.729) 7.705 2.937 ( -0.376 5.502 3.280) 6.417 3.051 ( -1.264 -5.158 4.436) 6.920 3.076 ( 1.579 1.591 -1.626) 2.769 3.134 ( 4.399 -3.630 -2.642) 6.286 3.518 ( -0.312 8.840 -0.563) 8.864 3.606 ( -0.554 4.462 -1.576) 4.764 3.636 ( 2.154 -0.985 -0.118) 2.371 3.665 ( 0.455 -0.576 -0.703) 1.016 3.876 ( 0.239 4.565 0.178) 4.575 3.918 ( 0.532 1.340 -0.665) 1.587 4.033 ( -0.139 5.296 0.314) 5.307 4.061 ( -0.053 2.663 -0.766) 2.771 4.424 ( 0.149 0.630 0.220) 0.684 4.484 ( -0.021 -4.412 -0.310) 4.423 4.621 ( -0.802 -3.959 -0.034) 4.040 4.627 ( 0.130 -4.639 -0.652) 4.686 6.608 ( -0.014 -0.738 -0.246) 0.778 6.623 ( 0.137 -2.133 -0.411) 2.177 12.079 ( 0.021 1.585 -0.875) 1.811 12.148 ( -0.146 -4.876 -0.008) 4.879 12.536 ( 3.327 -1.228 -0.055) 3.547 12.553 ( 3.778 -2.561 1.000) 4.673 12.846 ( -1.672 2.298 -0.330) 2.861 12.873 ( -0.787 -0.485 0.870) 1.269 ======================= Grid point 146 (80/104) ======================= q-point: ( 0.38 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( -2.271 3.073 5.369) 6.590 1.189 ( -3.096 -2.327 4.361) 5.832 1.361 ( 3.454 4.448 -1.660) 5.871 1.428 ( 2.992 0.906 0.900) 3.253 1.449 ( 2.339 5.085 -1.192) 5.723 1.561 ( 3.381 -3.191 -2.805) 5.430 1.648 ( 1.563 4.708 1.138) 5.089 1.697 ( -1.292 3.577 0.791) 3.885 1.770 ( 0.761 -3.376 -2.435) 4.232 1.792 ( 3.261 -3.292 1.338) 4.823 2.057 ( 0.178 5.766 -1.852) 6.059 2.147 ( -0.780 -2.254 -1.451) 2.792 2.225 ( 1.943 1.528 0.269) 2.486 2.265 ( 0.069 -1.212 1.249) 1.742 2.419 ( -5.787 4.229 -3.146) 7.828 2.478 ( -2.197 -1.374 -2.421) 3.547 2.620 ( 1.400 0.944 2.530) 3.042 2.679 ( -1.940 -3.740 3.869) 5.720 2.949 ( 0.316 4.655 0.445) 4.687 3.039 ( -2.442 -2.609 1.890) 4.042 3.084 ( 1.630 1.788 -3.931) 4.615 3.163 ( 0.644 -4.358 -2.219) 4.933 3.511 ( -0.286 9.235 0.590) 9.259 3.585 ( -0.557 4.083 -1.235) 4.302 3.665 ( 0.328 -0.126 -1.701) 1.737 3.671 ( 1.621 -1.693 -0.411) 2.380 3.883 ( 0.271 4.648 0.339) 4.668 3.925 ( 0.454 1.250 0.196) 1.344 4.035 ( 0.008 5.413 0.456) 5.433 4.058 ( 0.266 3.320 -0.562) 3.377 4.433 ( 0.568 0.330 0.235) 0.698 4.482 ( -0.054 -3.955 -0.294) 3.966 4.603 ( -1.051 -3.219 0.043) 3.387 4.628 ( 0.144 -5.283 -0.076) 5.285 6.605 ( -0.055 -0.692 -0.285) 0.750 6.622 ( 0.027 -2.186 -0.552) 2.255 12.069 ( -0.464 2.122 -0.839) 2.329 12.145 ( -0.166 -4.883 -0.133) 4.888 12.591 ( 2.357 -0.458 0.382) 2.431 12.626 ( 3.039 -3.206 1.593) 4.696 12.820 ( -0.800 2.871 -0.597) 3.040 12.862 ( -0.754 -1.580 0.024) 1.751 ======================= Grid point 147 (81/104) ======================= q-point: (-0.50 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( -2.184 2.851 5.190) 6.312 1.143 ( -3.227 0.875 4.078) 5.273 1.430 ( 2.491 3.096 -0.427) 3.997 1.462 ( 0.724 4.642 -3.494) 5.855 1.485 ( 1.627 2.719 3.310) 4.582 1.606 ( 2.593 -3.203 -1.649) 4.439 1.642 ( -2.493 2.321 -0.332) 3.423 1.692 ( -1.663 -1.940 2.755) 3.758 1.761 ( 1.599 3.488 -2.985) 4.861 1.842 ( 1.650 -3.798 -0.173) 4.145 2.049 ( -0.605 3.729 -1.395) 4.027 2.107 ( -2.450 -1.700 -1.882) 3.526 2.249 ( -0.713 4.952 -0.450) 5.024 2.294 ( -1.868 4.378 -1.586) 5.017 2.303 ( 2.037 -0.950 0.336) 2.272 2.406 ( -3.154 -5.143 -1.362) 6.185 2.656 ( -0.775 2.032 4.626) 5.111 2.717 ( 1.521 -3.689 4.744) 6.199 2.934 ( -2.034 3.449 -1.425) 4.251 3.002 ( -1.832 -1.498 -0.973) 2.558 3.090 ( 1.740 1.516 -3.750) 4.403 3.166 ( 2.161 -4.337 -1.528) 5.081 3.519 ( 0.733 8.357 0.972) 8.446 3.574 ( 0.199 4.293 -1.347) 4.504 3.648 ( -1.013 0.563 -1.607) 1.981 3.683 ( -0.138 -2.550 -0.628) 2.630 3.891 ( 0.449 5.080 0.258) 5.106 3.937 ( 0.632 1.115 0.218) 1.300 4.040 ( 0.301 5.787 0.374) 5.807 4.063 ( 0.570 3.838 -0.613) 3.928 4.443 ( 0.224 -0.042 0.337) 0.407 4.477 ( -0.272 -3.384 -0.306) 3.408 4.588 ( -0.573 -2.630 0.420) 2.724 4.631 ( 0.252 -6.202 -0.029) 6.207 6.603 ( 0.065 -0.752 -0.266) 0.800 6.618 ( 0.013 -2.115 -0.565) 2.189 12.057 ( -0.259 2.744 -0.643) 2.830 12.142 ( 0.027 -5.169 -0.257) 5.175 12.620 ( 0.263 0.529 0.645) 0.875 12.674 ( 0.861 -3.752 1.505) 4.134 12.809 ( -0.137 2.485 -0.568) 2.552 12.846 ( -0.740 -1.979 -0.387) 2.148 ======================= Grid point 148 (82/104) ======================= q-point: (-0.38 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( -2.688 5.595 5.534) 8.316 1.155 ( -0.098 0.557 7.162) 7.185 1.405 ( -3.276 8.490 -2.794) 9.519 1.442 ( -0.616 3.696 -2.981) 4.788 1.500 ( -1.881 -0.545 0.087) 1.960 1.581 ( -2.972 -4.622 -0.674) 5.537 1.614 ( -0.935 1.291 -1.176) 1.981 1.674 ( -1.781 -1.909 1.245) 2.893 1.780 ( 1.601 3.399 -2.508) 4.517 1.855 ( 0.341 -4.390 -2.350) 4.992 2.023 ( -0.924 3.532 -0.697) 3.717 2.062 ( -0.749 -0.621 1.458) 1.753 2.215 ( -0.161 5.303 1.217) 5.443 2.314 ( 0.447 -1.908 -0.786) 2.111 2.343 ( 2.067 1.840 1.644) 3.218 2.385 ( 1.982 -2.818 0.847) 3.548 2.650 ( -2.385 5.739 2.727) 6.787 2.758 ( -0.472 -4.041 2.978) 5.042 2.890 ( -1.509 0.718 0.709) 1.815 2.940 ( -3.068 -3.322 -2.040) 4.961 3.109 ( 1.583 3.985 -1.737) 4.626 3.205 ( 2.198 -5.071 -2.261) 5.972 3.553 ( 2.327 7.144 0.339) 7.521 3.573 ( 0.702 4.934 -1.676) 5.258 3.615 ( -1.651 1.015 0.019) 1.938 3.663 ( -1.410 -2.569 -0.281) 2.944 3.899 ( 0.299 5.328 -0.236) 5.342 3.948 ( 0.587 1.065 -0.538) 1.330 4.048 ( 0.372 5.784 0.100) 5.797 4.068 ( 0.520 4.044 -0.966) 4.191 4.445 ( -0.173 -0.558 0.196) 0.616 4.469 ( -0.479 -2.966 -0.048) 3.005 4.589 ( 0.377 -2.590 0.456) 2.657 4.636 ( 0.315 -6.532 -0.298) 6.546 6.604 ( 0.201 -0.936 -0.210) 0.981 6.615 ( -0.019 -1.925 -0.430) 1.973 12.054 ( 0.296 2.971 -0.371) 3.009 12.143 ( 0.245 -5.432 -0.192) 5.441 12.606 ( -2.115 0.937 0.252) 2.327 12.668 ( -2.220 -4.114 0.325) 4.686 12.805 ( 0.067 2.398 -0.315) 2.420 12.843 ( 0.575 -2.077 0.599) 2.237 ======================= Grid point 149 (83/104) ======================= q-point: (-0.25 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( -5.460 9.877 4.278) 12.069 1.180 ( -3.939 -0.501 7.492) 8.479 1.342 ( -0.720 6.532 0.066) 6.572 1.407 ( -3.136 2.973 -1.053) 4.448 1.453 ( -0.855 -2.743 -3.683) 4.671 1.510 ( -3.595 -6.157 -1.241) 7.237 1.566 ( -1.470 4.182 -1.996) 4.861 1.646 ( -0.858 -2.164 -1.601) 2.825 1.786 ( 0.181 1.990 -0.130) 2.003 1.832 ( -0.357 -2.486 -2.532) 3.566 2.039 ( 2.332 4.121 1.028) 4.845 2.094 ( 2.491 -1.327 0.746) 2.920 2.250 ( 2.101 3.639 1.049) 4.331 2.303 ( -1.079 -0.798 0.685) 1.507 2.419 ( 4.319 2.386 2.303) 5.445 2.441 ( 1.973 1.316 2.427) 3.393 2.615 ( -1.047 3.949 -0.557) 4.124 2.723 ( -3.687 -4.615 0.182) 5.910 2.883 ( -0.372 0.075 2.225) 2.257 2.917 ( -0.073 -3.053 3.047) 4.314 3.104 ( -1.429 3.543 -0.628) 3.871 3.197 ( -1.644 -5.007 -0.955) 5.355 3.563 ( -0.348 4.962 -1.411) 5.171 3.585 ( -0.379 3.999 0.055) 4.017 3.619 ( 2.302 1.747 0.753) 2.986 3.637 ( -0.919 -0.324 -0.559) 1.123 3.897 ( -0.132 5.334 -0.763) 5.390 3.948 ( 0.035 1.203 -1.608) 2.008 4.055 ( 0.451 5.150 -0.125) 5.171 4.070 ( 0.405 4.016 -1.204) 4.212 4.441 ( -0.064 -0.883 -0.503) 1.019 4.461 ( -0.410 -2.525 0.535) 2.613 4.604 ( 0.948 -3.053 0.001) 3.196 4.639 ( 0.436 -6.217 -0.680) 6.270 6.607 ( 0.135 -1.143 -0.213) 1.170 6.613 ( -0.032 -1.722 -0.063) 1.724 12.061 ( 0.541 2.694 -0.239) 2.759 12.146 ( 0.137 -5.501 -0.080) 5.503 12.552 ( -3.382 0.471 -0.340) 3.431 12.605 ( -4.131 -4.036 -0.821) 5.833 12.815 ( 0.903 3.186 0.704) 3.386 12.868 ( 1.331 -2.395 1.083) 2.947 ======================= Grid point 150 (84/104) ======================= q-point: (-0.12 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( -5.361 9.734 3.368) 11.612 1.105 ( -6.871 -0.158 3.928) 7.916 1.310 ( -5.020 2.046 0.680) 5.464 1.357 ( 0.297 4.042 0.972) 4.167 1.431 ( -0.450 -5.900 -0.907) 5.986 1.458 ( -1.675 -3.130 -0.732) 3.624 1.582 ( 4.601 3.731 -3.702) 6.985 1.644 ( 2.322 -1.852 -3.399) 4.514 1.792 ( -0.288 1.976 2.700) 3.358 1.823 ( 0.558 -0.403 -1.219) 1.400 2.089 ( 1.991 3.141 -0.604) 3.767 2.129 ( 1.074 -0.935 -1.589) 2.133 2.275 ( 0.225 2.185 -0.676) 2.298 2.279 ( -1.581 2.620 1.245) 3.304 2.441 ( -1.503 6.105 1.742) 6.525 2.529 ( 2.297 -0.643 3.040) 3.864 2.627 ( 2.957 1.126 -1.063) 3.338 2.694 ( 1.924 -3.740 0.760) 4.273 2.913 ( 0.960 -0.095 5.153) 5.242 2.927 ( -2.025 -1.946 4.263) 5.105 3.058 ( -2.692 3.163 -0.036) 4.153 3.159 ( -2.272 -5.831 1.378) 6.408 3.545 ( -1.047 4.325 0.130) 4.451 3.576 ( -0.673 1.687 1.063) 2.105 3.623 ( 0.066 3.679 -1.603) 4.014 3.658 ( 1.643 0.557 -1.059) 2.032 3.887 ( -0.341 4.983 -0.910) 5.076 3.932 ( -0.248 1.461 -2.245) 2.690 4.058 ( -0.049 4.571 -0.847) 4.649 4.069 ( 0.402 3.875 -0.941) 4.007 4.437 ( -0.051 -0.122 -0.452) 0.471 4.465 ( 0.501 -2.589 0.551) 2.694 4.619 ( 0.766 -3.669 -0.653) 3.805 4.642 ( 0.384 -5.925 -0.983) 6.018 6.606 ( -0.042 -1.059 -0.071) 1.062 6.614 ( 0.122 -1.790 0.134) 1.799 12.068 ( 0.494 2.193 -0.377) 2.279 12.148 ( 0.065 -5.457 -0.018) 5.457 12.492 ( -2.563 -0.378 -0.563) 2.651 12.524 ( -3.564 -3.229 -1.155) 4.946 12.842 ( 1.157 3.215 1.547) 3.751 12.896 ( 0.830 -2.094 0.833) 2.402 ======================= Grid point 175 (85/104) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( -0.000 0.000 0.000) 0.000 1.079 ( -0.000 0.000 0.000) 0.000 1.116 ( -0.000 0.000 0.000) 0.000 1.159 ( 0.000 0.000 0.000) 0.000 1.362 ( 0.000 0.000 -0.000) 0.000 1.432 ( -0.000 0.000 0.000) 0.000 1.493 ( -0.000 0.000 0.000) 0.000 1.643 ( -0.000 0.000 0.000) 0.000 1.716 ( -0.000 0.000 0.000) 0.000 1.748 ( -0.000 0.000 0.000) 0.000 1.848 ( 0.000 0.000 0.000) 0.000 2.002 ( 0.000 0.000 0.000) 0.000 2.022 ( -0.000 0.000 0.000) 0.000 2.167 ( -0.000 0.000 0.000) 0.000 2.217 ( -0.000 0.000 0.000) 0.000 2.332 ( -0.000 0.000 0.000) 0.000 2.744 ( -0.000 0.000 0.000) 0.000 2.772 ( -0.000 0.000 0.000) 0.000 2.854 ( -0.000 0.000 0.000) 0.000 2.898 ( -0.000 0.000 0.000) 0.000 3.014 ( -0.000 0.000 0.000) 0.000 3.050 ( 0.000 0.000 0.000) 0.000 3.333 ( -0.000 0.000 0.000) 0.000 3.396 ( -0.000 0.000 0.000) 0.000 3.407 ( 0.000 0.000 -0.000) 0.000 3.648 ( -0.000 0.000 0.000) 0.000 3.650 ( 0.000 0.000 0.000) 0.000 3.661 ( 0.000 0.000 0.000) 0.000 3.839 ( -0.000 0.000 0.000) 0.000 3.886 ( 0.000 0.000 0.000) 0.000 4.606 ( -0.000 0.000 0.000) 0.000 4.693 ( 0.000 0.000 0.000) 0.000 4.924 ( 0.000 0.000 -0.000) 0.000 4.928 ( -0.000 0.000 0.000) 0.000 6.736 ( 0.000 0.000 0.000) 0.000 6.745 ( -0.000 0.000 0.000) 0.000 12.192 ( -0.000 0.000 0.000) 0.000 12.454 ( -0.000 0.000 0.000) 0.000 12.600 ( -0.000 0.000 0.000) 0.000 12.647 ( 0.000 0.000 0.000) 0.000 12.732 ( 0.000 0.000 0.000) 0.000 12.902 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 177 (86/104) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( 1.679 0.000 -3.316) 3.716 0.936 ( -12.792 0.000 13.872) 18.870 1.121 ( -2.045 0.000 -17.549) 17.668 1.128 ( 1.227 0.000 0.087) 1.230 1.343 ( -1.494 0.000 -1.136) 1.877 1.429 ( -1.588 0.000 3.441) 3.790 1.522 ( -0.400 0.000 -1.400) 1.456 1.605 ( -2.769 0.000 -2.753) 3.905 1.721 ( 10.600 0.000 -12.369) 16.290 1.724 ( -2.063 0.000 -1.324) 2.451 1.879 ( 1.469 0.000 4.432) 4.669 2.054 ( 5.176 0.000 -0.972) 5.266 2.107 ( 2.165 0.000 9.331) 9.579 2.168 ( 0.397 0.000 -1.043) 1.116 2.236 ( 2.322 0.000 -0.379) 2.353 2.332 ( -0.027 0.000 -0.706) 0.707 2.735 ( -0.671 0.000 2.056) 2.163 2.781 ( 0.708 0.000 0.605) 0.932 2.830 ( -2.098 0.000 -0.806) 2.247 2.903 ( 0.449 0.000 0.137) 0.469 2.926 ( -2.717 0.000 -2.229) 3.514 3.181 ( 7.519 0.000 -1.302) 7.631 3.332 ( 0.122 0.000 -0.727) 0.737 3.364 ( -2.443 0.000 3.157) 3.991 3.402 ( -0.731 0.000 0.585) 0.936 3.648 ( 0.155 0.000 -0.465) 0.491 3.652 ( -3.365 0.000 5.715) 6.632 3.657 ( -0.293 0.000 -0.512) 0.590 3.832 ( 1.012 0.000 -3.115) 3.276 3.892 ( -0.296 0.000 0.055) 0.301 4.567 ( -2.276 0.000 -0.818) 2.419 4.706 ( 0.538 0.000 -0.269) 0.602 4.918 ( -0.118 0.000 -1.832) 1.835 4.924 ( -1.048 0.000 2.152) 2.394 6.732 ( -0.372 0.000 -0.121) 0.391 6.750 ( 0.442 0.000 -0.131) 0.461 12.160 ( -2.359 0.000 -1.760) 2.944 12.471 ( 1.749 0.000 0.245) 1.766 12.599 ( -6.025 0.000 -0.293) 6.032 12.608 ( 0.780 0.000 0.116) 0.788 12.750 ( 2.846 0.000 -0.071) 2.847 12.966 ( 4.711 0.000 4.180) 6.298 ======================= Grid point 178 (87/104) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( -2.400 0.000 -7.116) 7.510 0.923 ( 2.370 0.000 -6.241) 6.676 0.986 ( -0.653 0.000 -4.832) 4.876 1.162 ( 1.811 0.000 2.068) 2.749 1.302 ( -1.874 0.000 -1.337) 2.302 1.417 ( -2.409 0.000 4.343) 4.966 1.488 ( 0.314 0.000 -2.339) 2.360 1.523 ( -3.610 0.000 -3.598) 5.097 1.666 ( -3.287 0.000 -0.740) 3.370 1.881 ( 9.058 0.000 -4.294) 10.024 1.945 ( 2.327 0.000 5.064) 5.573 2.124 ( 0.722 0.000 1.646) 1.797 2.163 ( 0.016 0.000 -2.005) 2.005 2.180 ( 2.611 0.000 2.228) 3.432 2.271 ( -0.260 0.000 0.628) 0.680 2.339 ( 4.350 0.000 -5.221) 6.796 2.739 ( 0.821 0.000 -0.731) 1.099 2.801 ( 0.927 0.000 0.771) 1.206 2.811 ( -0.298 0.000 0.008) 0.299 2.900 ( 0.542 0.000 2.876) 2.926 2.914 ( 0.641 0.000 0.231) 0.681 3.246 ( 0.994 0.000 -0.150) 1.005 3.328 ( 0.118 0.000 -1.068) 1.074 3.389 ( -1.092 0.000 0.819) 1.365 3.407 ( 4.182 0.000 1.899) 4.593 3.561 ( -10.753 0.000 6.337) 12.481 3.646 ( -0.344 0.000 -0.539) 0.639 3.649 ( 0.233 0.000 -0.808) 0.841 3.846 ( 2.484 0.000 -3.523) 4.310 3.864 ( -1.806 0.000 -1.550) 2.380 4.547 ( 0.120 0.000 0.778) 0.787 4.697 ( -1.018 0.000 -0.819) 1.307 4.893 ( -1.067 0.000 -2.160) 2.410 4.920 ( -1.031 0.000 2.711) 2.901 6.723 ( -0.418 0.000 -0.139) 0.441 6.756 ( 0.303 0.000 -0.297) 0.424 12.103 ( -1.921 0.000 -2.887) 3.468 12.463 ( -7.591 0.000 -0.158) 7.593 12.515 ( 2.624 0.000 0.366) 2.650 12.626 ( 0.950 0.000 0.145) 0.961 12.808 ( 3.572 0.000 -1.507) 3.877 13.090 ( 4.393 0.000 6.196) 7.595 ======================= Grid point 179 (88/104) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 1.744 0.000 -12.960) 13.076 0.920 ( 1.433 0.000 -5.311) 5.501 1.022 ( 3.154 0.000 -0.882) 3.275 1.219 ( 1.831 0.000 5.209) 5.522 1.266 ( -0.285 0.000 -3.034) 3.048 1.389 ( -3.592 0.000 2.575) 4.420 1.446 ( -1.662 0.000 -3.076) 3.496 1.547 ( 7.042 0.000 1.742) 7.254 1.606 ( -2.755 0.000 0.084) 2.756 1.921 ( -5.205 0.000 1.403) 5.391 2.021 ( 2.443 0.000 4.569) 5.181 2.107 ( -0.605 0.000 -1.072) 1.231 2.140 ( -0.883 0.000 -2.878) 3.010 2.233 ( 2.598 0.000 -1.112) 2.826 2.277 ( 0.353 0.000 2.697) 2.720 2.373 ( 1.854 0.000 -4.775) 5.122 2.779 ( 1.282 0.000 -3.996) 4.197 2.820 ( 0.599 0.000 0.485) 0.771 2.830 ( 6.575 0.000 1.043) 6.657 2.927 ( 0.484 0.000 0.200) 0.523 2.964 ( 2.926 0.000 3.498) 4.560 3.259 ( 0.748 0.000 -0.920) 1.186 3.324 ( 0.045 0.000 -0.787) 0.788 3.363 ( -14.155 0.000 6.031) 15.386 3.375 ( -0.814 0.000 0.573) 0.996 3.479 ( 2.397 0.000 0.296) 2.415 3.636 ( -0.233 0.000 -0.411) 0.473 3.649 ( 0.206 0.000 -0.515) 0.554 3.824 ( -1.148 0.000 -1.489) 1.880 3.869 ( 1.815 0.000 -2.307) 2.935 4.561 ( -0.103 0.000 1.716) 1.720 4.669 ( -0.848 0.000 -1.317) 1.566 4.866 ( -0.324 0.000 -1.793) 1.822 4.919 ( -0.956 0.000 2.412) 2.594 6.718 ( -0.088 0.000 0.007) 0.088 6.756 ( -0.089 0.000 -0.366) 0.376 12.060 ( -0.889 0.000 -2.457) 2.613 12.348 ( -4.570 0.000 0.237) 4.576 12.563 ( 2.106 0.000 0.289) 2.126 12.639 ( 0.421 0.000 0.071) 0.427 12.854 ( 2.203 0.000 -1.038) 2.435 13.185 ( 2.237 0.000 3.833) 4.438 ======================= Grid point 180 (89/104) ======================= q-point: ( 0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( -0.000 0.000 0.000) 0.000 0.915 ( -0.000 0.000 0.000) 0.000 1.045 ( -0.000 0.000 0.000) 0.000 1.251 ( -0.000 0.000 0.000) 0.000 1.277 ( 0.000 0.000 -0.000) 0.000 1.337 ( -0.000 0.000 -0.000) 0.000 1.428 ( -0.000 0.000 0.000) 0.000 1.579 ( -0.000 0.000 0.000) 0.000 1.741 ( 0.000 0.000 0.000) 0.000 1.748 ( -0.000 0.000 -0.000) 0.000 2.078 ( -0.000 0.000 -0.000) 0.000 2.104 ( 0.000 0.000 0.000) 0.000 2.106 ( -0.000 0.000 0.000) 0.000 2.255 ( -0.000 0.000 -0.000) 0.000 2.293 ( -0.000 0.000 0.000) 0.000 2.369 ( -0.000 0.000 0.000) 0.000 2.771 ( -0.000 0.000 -0.000) 0.000 2.827 ( -0.000 0.000 0.000) 0.000 2.932 ( -0.000 0.000 0.000) 0.000 2.932 ( 0.000 0.000 0.000) 0.000 3.040 ( 0.000 0.000 0.000) 0.000 3.181 ( -0.000 0.000 0.000) 0.000 3.272 ( -0.000 0.000 0.000) 0.000 3.321 ( -0.000 0.000 0.000) 0.000 3.369 ( -0.000 0.000 0.000) 0.000 3.500 ( -0.000 0.000 0.000) 0.000 3.633 ( -0.000 0.000 0.000) 0.000 3.650 ( -0.000 0.000 0.000) 0.000 3.808 ( -0.000 0.000 0.000) 0.000 3.878 ( -0.000 0.000 -0.000) 0.000 4.562 ( -0.000 0.000 0.000) 0.000 4.659 ( -0.000 0.000 0.000) 0.000 4.858 ( -0.000 0.000 0.000) 0.000 4.917 ( -0.000 0.000 0.000) 0.000 6.718 ( -0.000 0.000 -0.000) 0.000 6.752 ( -0.000 0.000 0.000) 0.000 12.043 ( -0.000 0.000 0.000) 0.000 12.306 ( -0.000 0.000 0.000) 0.000 12.585 ( 0.000 0.000 0.000) 0.000 12.643 ( -0.000 0.000 0.000) 0.000 12.871 ( -0.000 0.000 0.000) 0.000 13.217 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 185 (90/104) ======================= q-point: ( 0.00 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( -0.000 6.908 0.000) 6.908 1.027 ( 0.000 -1.310 -0.000) 1.310 1.137 ( 0.000 -1.539 -0.000) 1.539 1.168 ( -0.000 0.595 -0.000) 0.595 1.374 ( -0.000 2.858 -0.000) 2.858 1.420 ( -0.000 2.319 -0.000) 2.319 1.595 ( -0.000 3.586 -0.000) 3.586 1.629 ( 0.000 -4.096 0.000) 4.096 1.668 ( -0.000 4.586 0.000) 4.586 1.835 ( -0.000 3.032 -0.000) 3.032 1.906 ( 0.000 4.176 -0.000) 4.176 2.042 ( 0.000 2.977 0.000) 2.977 2.091 ( -0.000 7.555 0.000) 7.555 2.204 ( -0.000 2.686 0.000) 2.686 2.210 ( -0.000 -0.177 0.000) 0.177 2.347 ( -0.000 3.348 0.000) 3.348 2.699 ( -0.000 -3.414 -0.000) 3.414 2.818 ( -0.000 -1.935 0.000) 1.935 2.932 ( 0.000 12.785 0.000) 12.785 2.975 ( 0.000 -0.254 -0.000) 0.254 2.999 ( 0.000 -1.006 0.000) 1.006 3.095 ( 0.000 10.550 -0.000) 10.550 3.272 ( -0.000 -4.104 0.000) 4.104 3.416 ( 0.000 -0.928 0.000) 0.928 3.471 ( -0.000 5.094 0.000) 5.094 3.612 ( 0.000 0.407 -0.000) 0.407 3.722 ( 0.000 6.555 0.000) 6.555 3.759 ( -0.000 5.737 0.000) 5.737 3.828 ( -0.000 -0.894 0.000) 0.894 3.873 ( 0.000 -0.492 -0.000) 0.492 4.560 ( -0.000 -3.943 0.000) 3.943 4.655 ( 0.000 -3.453 0.000) 3.453 4.867 ( -0.000 -5.061 0.000) 5.061 4.887 ( 0.000 -3.895 0.000) 3.895 6.710 ( 0.000 -2.416 0.000) 2.416 6.725 ( -0.000 -1.964 0.000) 1.964 12.132 ( -0.000 -4.247 0.000) 4.247 12.407 ( -0.000 -4.377 0.000) 4.377 12.608 ( -0.000 -1.811 0.000) 1.811 12.613 ( 0.000 -3.416 0.000) 3.416 12.760 ( 0.000 3.770 0.000) 3.770 12.887 ( -0.000 -0.784 0.000) 0.784 ======================= Grid point 187 (91/104) ======================= q-point: ( 0.12 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( -4.893 2.803 1.490) 5.832 1.004 ( -2.580 1.253 -2.240) 3.639 1.136 ( 2.265 6.552 -6.820) 9.725 1.222 ( 1.930 5.042 3.162) 6.257 1.350 ( 0.306 0.406 -1.677) 1.753 1.417 ( -2.609 -0.332 1.468) 3.013 1.550 ( -3.494 2.299 -0.381) 4.200 1.637 ( -2.730 -0.652 2.502) 3.760 1.660 ( 3.418 2.275 -5.732) 7.051 1.848 ( 2.732 5.760 -7.479) 9.827 1.915 ( 2.020 2.952 3.122) 4.747 2.081 ( 5.084 3.037 -3.065) 6.668 2.145 ( 2.069 3.645 5.013) 6.534 2.208 ( 0.402 3.079 0.273) 3.118 2.218 ( 1.322 -1.624 -0.432) 2.138 2.346 ( -0.965 3.304 0.564) 3.488 2.692 ( -0.913 -3.424 2.194) 4.168 2.806 ( -1.005 -1.244 -1.102) 1.942 2.892 ( -2.992 -0.616 0.112) 3.057 2.932 ( 0.130 11.954 -0.499) 11.965 3.060 ( 0.570 9.499 -1.272) 9.601 3.150 ( 6.463 -0.426 -1.321) 6.611 3.254 ( -1.866 -4.043 1.836) 4.817 3.406 ( -1.517 -0.944 1.377) 2.256 3.467 ( 0.232 5.908 0.169) 5.915 3.620 ( -0.963 0.805 2.490) 2.789 3.722 ( 0.062 6.404 -0.324) 6.413 3.750 ( -2.018 5.464 2.185) 6.221 3.825 ( 1.097 -0.417 -2.306) 2.588 3.878 ( 0.332 -0.466 -0.994) 1.147 4.534 ( -1.641 -2.931 -0.395) 3.382 4.663 ( 0.530 -3.901 -0.730) 4.004 4.864 ( -0.056 -4.880 -1.355) 5.065 4.883 ( -0.871 -3.947 1.509) 4.314 6.707 ( -0.280 -2.323 -0.082) 2.342 6.728 ( 0.341 -2.076 -0.188) 2.112 12.115 ( -1.121 -3.277 -1.424) 3.745 12.405 ( -0.482 -5.277 0.007) 5.299 12.603 ( -0.792 -0.507 0.834) 1.257 12.631 ( 1.613 -0.881 -0.566) 1.923 12.743 ( -0.396 1.399 -1.005) 1.768 12.936 ( 3.342 -2.197 3.854) 5.554 ======================= Grid point 188 (92/104) ======================= q-point: ( 0.25 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 1.117 3.030 -13.810) 14.183 0.994 ( 0.206 5.402 5.812) 7.937 1.117 ( 1.206 11.587 -5.986) 13.097 1.261 ( 3.037 6.031 -4.438) 8.080 1.349 ( -3.473 3.693 4.742) 6.942 1.391 ( 1.191 -1.637 1.334) 2.425 1.492 ( -2.917 2.111 1.334) 3.840 1.590 ( -2.084 3.545 -0.397) 4.131 1.672 ( 0.347 1.103 -3.016) 3.230 1.863 ( 2.261 1.053 -1.765) 3.055 1.999 ( 3.078 1.061 3.955) 5.123 2.116 ( -0.369 1.553 -0.264) 1.618 2.213 ( -0.204 3.534 1.144) 3.720 2.215 ( 3.393 2.744 -2.171) 4.874 2.279 ( 5.788 -2.804 -1.892) 6.704 2.307 ( -1.703 2.281 -2.590) 3.848 2.689 ( 0.127 -3.679 -0.423) 3.705 2.794 ( 0.019 -0.697 0.134) 0.710 2.876 ( 0.073 0.041 2.903) 2.905 2.931 ( 0.448 8.628 -0.509) 8.655 3.050 ( -0.668 10.064 0.725) 10.112 3.221 ( 1.403 -0.870 -0.605) 1.758 3.265 ( 2.258 -3.758 -0.756) 4.449 3.375 ( -3.196 -1.822 2.338) 4.359 3.493 ( 1.871 5.666 1.025) 6.054 3.581 ( -5.448 3.054 3.141) 6.991 3.711 ( -0.821 5.190 -0.695) 5.301 3.732 ( -0.352 6.912 0.604) 6.947 3.838 ( 1.410 -0.491 -1.878) 2.399 3.863 ( -0.449 0.656 -2.379) 2.508 4.522 ( 0.141 -2.302 0.894) 2.474 4.656 ( -0.565 -3.746 -1.107) 3.947 4.845 ( -0.691 -4.410 -2.081) 4.925 4.879 ( -0.929 -3.976 2.425) 4.749 6.700 ( -0.357 -2.146 -0.054) 2.177 6.732 ( 0.241 -2.265 -0.369) 2.307 12.080 ( -1.208 -1.824 -2.417) 3.260 12.375 ( -2.986 -5.171 0.169) 5.974 12.596 ( -0.013 3.898 0.612) 3.946 12.653 ( 1.015 1.837 -0.327) 2.124 12.757 ( 2.392 -3.878 -1.290) 4.735 13.032 ( 3.536 -5.009 4.861) 7.824 ======================= Grid point 189 (93/104) ======================= q-point: ( 0.38 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 3.062 6.487 -9.453) 11.866 1.016 ( 0.145 6.088 -1.417) 6.252 1.128 ( 2.627 10.325 -4.022) 11.387 1.280 ( 3.104 2.018 -7.091) 7.999 1.331 ( -2.624 6.439 8.614) 11.070 1.429 ( 0.291 4.767 1.695) 5.068 1.461 ( -1.537 1.379 1.081) 2.331 1.590 ( 2.090 3.195 1.355) 4.051 1.659 ( 1.760 5.238 -2.124) 5.920 1.882 ( -1.201 -1.969 1.144) 2.574 2.031 ( -2.713 -0.810 3.090) 4.191 2.112 ( 0.478 1.808 2.017) 2.751 2.183 ( -1.974 1.949 -1.628) 3.216 2.219 ( -0.251 -1.765 -3.413) 3.851 2.306 ( 1.269 3.584 1.246) 4.001 2.348 ( 2.953 -1.324 -4.099) 5.222 2.739 ( 6.983 -4.111 -5.187) 9.621 2.792 ( -0.251 -1.382 2.835) 3.164 2.895 ( -0.035 4.571 0.442) 4.593 2.970 ( 2.655 1.494 3.172) 4.398 3.048 ( -0.486 9.659 0.868) 9.710 3.222 ( -1.523 -3.531 -4.776) 6.132 3.259 ( -1.783 -1.442 2.139) 3.136 3.330 ( -3.599 -1.348 4.149) 5.655 3.501 ( -3.231 7.308 1.519) 8.134 3.532 ( 1.541 4.270 -0.514) 4.568 3.701 ( -0.050 5.625 -0.350) 5.636 3.732 ( -0.065 7.210 0.081) 7.210 3.830 ( -0.707 0.816 -0.988) 1.463 3.860 ( 1.310 -0.394 -2.151) 2.549 4.534 ( -0.117 -2.422 1.463) 2.832 4.636 ( -0.453 -3.035 -1.208) 3.298 4.823 ( -0.283 -4.037 -1.543) 4.331 4.879 ( -0.686 -3.848 2.028) 4.403 6.695 ( -0.125 -2.089 0.057) 2.094 6.731 ( -0.056 -2.312 -0.386) 2.345 12.047 ( -0.732 -1.045 -2.016) 2.386 12.317 ( -2.902 -2.628 0.314) 3.928 12.613 ( 1.204 4.009 0.264) 4.194 12.664 ( 0.353 2.104 -0.008) 2.133 12.794 ( 1.987 -5.137 -0.792) 5.564 13.110 ( 2.017 -6.739 2.983) 7.641 ======================= Grid point 190 (94/104) ======================= q-point: ( 0.50 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( -0.000 7.800 0.000) 7.800 1.008 ( 0.000 5.833 0.000) 5.833 1.137 ( 0.000 9.516 0.000) 9.516 1.288 ( -0.000 1.648 0.000) 1.648 1.341 ( 0.000 5.539 -0.000) 5.539 1.425 ( -0.000 8.421 -0.000) 8.421 1.448 ( -0.000 1.775 0.000) 1.775 1.605 ( 0.000 2.258 0.000) 2.258 1.773 ( 0.000 3.023 -0.000) 3.023 1.793 ( -0.000 4.122 0.000) 4.122 2.003 ( -0.000 -2.220 -0.000) 2.220 2.132 ( -0.000 2.368 0.000) 2.368 2.165 ( -0.000 0.719 -0.000) 0.719 2.195 ( -0.000 -5.841 0.000) 5.841 2.324 ( -0.000 3.707 0.000) 3.707 2.356 ( -0.000 -0.674 -0.000) 0.674 2.769 ( -0.000 0.028 -0.000) 0.028 2.854 ( 0.000 -6.167 0.000) 6.167 2.895 ( -0.000 4.278 0.000) 4.278 3.028 ( 0.000 0.331 0.000) 0.331 3.028 ( -0.000 6.869 -0.000) 6.869 3.144 ( -0.000 -1.120 -0.000) 1.120 3.268 ( -0.000 1.052 0.000) 1.052 3.301 ( -0.000 -2.040 0.000) 2.040 3.480 ( -0.000 8.534 0.000) 8.534 3.544 ( -0.000 3.579 -0.000) 3.579 3.700 ( 0.000 5.907 0.000) 5.907 3.731 ( -0.000 7.205 -0.000) 7.205 3.820 ( -0.000 1.389 0.000) 1.389 3.866 ( -0.000 -0.942 -0.000) 0.942 4.535 ( 0.000 -2.414 0.000) 2.414 4.630 ( -0.000 -2.736 0.000) 2.736 4.816 ( -0.000 -4.009 0.000) 4.009 4.879 ( -0.000 -3.700 0.000) 3.700 6.695 ( -0.000 -2.134 -0.000) 2.134 6.728 ( -0.000 -2.263 0.000) 2.263 12.033 ( -0.000 -0.840 0.000) 0.840 12.290 ( -0.000 -1.603 0.000) 1.603 12.628 ( 0.000 3.634 -0.000) 3.634 12.666 ( -0.000 2.111 0.000) 2.111 12.811 ( -0.000 -5.248 -0.000) 5.248 13.138 ( -0.000 -7.214 0.000) 7.214 ======================= Grid point 195 (95/104) ======================= q-point: ( 0.00 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( -0.000 1.125 -0.000) 1.125 1.070 ( 0.000 -0.093 0.000) 0.093 1.174 ( -0.000 1.821 0.000) 1.821 1.187 ( 0.000 6.313 -0.000) 6.313 1.445 ( -0.000 0.444 0.000) 0.444 1.496 ( -0.000 3.877 -0.000) 3.877 1.585 ( 0.000 1.460 -0.000) 1.460 1.587 ( -0.000 -2.888 0.000) 2.888 1.793 ( -0.000 4.795 0.000) 4.795 1.839 ( 0.000 -2.006 0.000) 2.006 1.994 ( 0.000 4.520 0.000) 4.520 2.087 ( -0.000 1.187 -0.000) 1.187 2.214 ( -0.000 1.886 0.000) 1.886 2.256 ( -0.000 2.458 0.000) 2.458 2.310 ( -0.000 10.454 0.000) 10.454 2.496 ( -0.000 9.411 0.000) 9.411 2.630 ( 0.000 -2.547 -0.000) 2.547 2.771 ( -0.000 -2.017 0.000) 2.017 2.936 ( 0.000 -1.480 -0.000) 1.480 2.987 ( -0.000 0.158 0.000) 0.158 3.183 ( 0.000 -4.340 0.000) 4.340 3.197 ( -0.000 6.635 -0.000) 6.635 3.371 ( -0.000 1.559 -0.000) 1.559 3.380 ( 0.000 13.927 0.000) 13.927 3.562 ( -0.000 3.172 0.000) 3.172 3.648 ( 0.000 1.368 -0.000) 1.368 3.820 ( -0.000 0.911 0.000) 0.911 3.834 ( -0.000 2.416 -0.000) 2.416 3.887 ( 0.000 8.601 0.000) 8.601 3.944 ( -0.000 6.794 -0.000) 6.794 4.474 ( -0.000 -3.694 0.000) 3.694 4.567 ( 0.000 -4.687 0.000) 4.687 4.739 ( -0.000 -6.930 0.000) 6.930 4.773 ( 0.000 -6.984 0.000) 6.984 6.650 ( 0.000 -2.968 0.000) 2.968 6.672 ( -0.000 -2.959 0.000) 2.959 12.066 ( -0.000 -1.723 0.000) 1.723 12.287 ( -0.000 -6.972 0.000) 6.972 12.525 ( -0.000 -4.321 -0.000) 4.321 12.532 ( -0.000 -4.392 0.000) 4.392 12.847 ( 0.000 3.647 0.000) 3.647 12.886 ( -0.000 0.597 -0.000) 0.597 ======================= Grid point 197 (96/104) ======================= q-point: ( 0.12 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 0.154 2.997 -9.713) 10.166 1.077 ( 0.826 5.783 6.295) 8.587 1.241 ( 5.802 2.585 -0.023) 6.352 1.281 ( 6.280 1.871 1.045) 6.635 1.419 ( -5.650 2.936 -1.288) 6.496 1.435 ( -1.780 3.384 1.724) 4.195 1.560 ( -1.962 -1.883 -0.973) 2.889 1.608 ( 0.937 0.588 0.859) 1.401 1.764 ( -1.863 4.361 -1.172) 4.885 1.871 ( 3.009 -3.044 -1.098) 4.419 1.997 ( -0.927 4.736 0.754) 4.885 2.119 ( 2.883 -0.124 -0.463) 2.923 2.209 ( -0.997 1.776 1.015) 2.275 2.252 ( 2.084 3.793 -3.056) 5.298 2.313 ( 0.802 8.341 -0.373) 8.388 2.475 ( -2.990 7.839 0.074) 8.391 2.619 ( -1.403 -3.176 2.496) 4.276 2.776 ( 1.045 -1.337 -2.731) 3.216 2.903 ( -2.178 2.218 1.413) 3.415 3.057 ( 5.263 -3.038 -3.069) 6.808 3.112 ( -2.222 -1.001 -3.890) 4.590 3.233 ( -0.649 2.024 5.112) 5.536 3.338 ( -1.528 8.430 -0.289) 8.572 3.406 ( 0.457 8.418 1.504) 8.564 3.570 ( 1.049 3.600 -0.104) 3.751 3.656 ( 0.083 0.996 0.447) 1.095 3.813 ( -0.467 1.669 -0.697) 1.868 3.837 ( 0.177 3.100 0.634) 3.169 3.895 ( 0.410 8.152 0.922) 8.214 3.942 ( 0.079 6.484 -1.002) 6.561 4.466 ( -0.629 -3.129 0.227) 3.200 4.566 ( 0.283 -4.969 -1.148) 5.108 4.740 ( 0.146 -6.773 -0.759) 6.817 4.769 ( -0.710 -6.955 0.904) 7.050 6.649 ( -0.113 -2.896 -0.019) 2.898 6.672 ( 0.143 -3.051 -0.260) 3.066 12.063 ( -0.122 -1.392 -0.824) 1.622 12.280 ( -0.609 -6.700 -0.072) 6.728 12.542 ( 2.210 -4.321 -0.150) 4.855 12.572 ( 3.092 -3.767 1.349) 5.057 12.809 ( -2.260 3.618 -2.014) 4.718 12.908 ( 0.573 -0.463 2.461) 2.569 ======================= Grid point 198 (97/104) ======================= q-point: ( 0.25 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 4.189 7.540 -9.162) 12.583 1.161 ( 2.189 10.054 4.778) 11.344 1.313 ( -2.605 4.116 -1.925) 5.238 1.335 ( -0.052 2.231 -3.335) 4.012 1.351 ( 5.127 -0.159 0.244) 5.136 1.452 ( 1.636 4.453 5.327) 7.133 1.533 ( -0.011 1.380 0.073) 1.382 1.626 ( 0.436 0.659 1.438) 1.641 1.733 ( 0.084 3.727 -2.018) 4.240 1.912 ( 1.145 -1.392 -0.893) 2.012 1.971 ( -1.711 1.082 1.495) 2.517 2.159 ( 2.584 -1.762 -2.827) 4.216 2.183 ( -2.427 1.574 0.715) 2.980 2.284 ( 1.225 1.550 1.704) 2.609 2.360 ( 3.854 8.811 -3.978) 10.407 2.393 ( -3.553 4.696 -1.789) 6.155 2.613 ( -0.447 -3.305 0.583) 3.386 2.775 ( 0.337 -1.306 -0.333) 1.390 2.889 ( -0.113 1.868 1.500) 2.398 3.031 ( -1.487 -0.538 -2.759) 3.180 3.143 ( 2.535 -3.257 -3.580) 5.464 3.240 ( -1.344 -1.355 4.395) 4.791 3.318 ( -0.958 10.541 1.232) 10.656 3.412 ( -0.619 9.386 0.955) 9.455 3.596 ( 1.632 3.755 -0.282) 4.104 3.644 ( -1.287 1.745 0.260) 2.183 3.803 ( 0.268 2.925 -1.401) 3.254 3.849 ( 0.481 3.847 1.203) 4.060 3.905 ( -0.102 7.962 0.917) 8.015 3.931 ( -0.424 6.200 -1.406) 6.372 4.465 ( 0.173 -2.795 0.936) 2.952 4.563 ( 0.141 -4.884 -1.311) 5.059 4.729 ( -0.454 -6.478 -1.474) 6.659 4.765 ( -0.546 -6.842 1.638) 7.057 6.646 ( -0.223 -2.740 0.068) 2.750 6.672 ( 0.097 -3.223 -0.454) 3.256 12.050 ( -0.499 -0.715 -1.431) 1.676 12.265 ( -1.032 -5.697 0.178) 5.793 12.594 ( 3.136 -3.954 -0.070) 5.047 12.644 ( 3.373 -2.075 1.473) 4.225 12.760 ( -1.668 3.656 -1.317) 4.229 12.932 ( 0.561 -3.746 1.945) 4.257 ======================= Grid point 199 (98/104) ======================= q-point: ( 0.38 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( 3.580 10.588 -4.561) 12.071 1.154 ( -2.187 6.998 -0.909) 7.388 1.298 ( 0.977 0.880 -1.619) 2.086 1.322 ( 0.895 6.325 -1.350) 6.529 1.449 ( 4.912 3.194 -0.864) 5.922 1.491 ( -1.299 3.928 4.228) 5.915 1.567 ( 1.705 6.211 3.185) 7.185 1.646 ( 0.655 1.744 1.462) 2.368 1.753 ( 3.982 1.300 -2.940) 5.118 1.893 ( -1.756 3.571 -0.338) 3.994 1.977 ( 0.542 -4.272 3.572) 5.595 2.142 ( -1.786 1.939 0.880) 2.779 2.162 ( -0.192 -2.466 -6.009) 6.498 2.264 ( -6.016 5.523 -1.522) 8.307 2.328 ( 1.042 -0.376 2.893) 3.098 2.407 ( 1.167 3.905 -2.917) 5.012 2.651 ( 5.870 -2.929 -2.373) 6.977 2.780 ( -0.470 -0.260 1.358) 1.461 2.927 ( 2.465 -0.230 2.513) 3.528 3.006 ( -0.184 0.448 -0.776) 0.915 3.097 ( -4.060 -4.350 -3.569) 6.938 3.244 ( -1.275 -2.682 2.580) 3.934 3.318 ( -0.114 11.863 1.728) 11.989 3.395 ( -1.399 9.394 0.003) 9.497 3.607 ( 0.642 2.493 -1.757) 3.117 3.642 ( 0.383 5.204 1.212) 5.357 3.804 ( 0.571 2.743 -1.014) 2.980 3.866 ( 0.425 4.045 1.060) 4.204 3.903 ( -0.570 7.975 0.747) 8.030 3.913 ( -0.366 6.809 -1.491) 6.980 4.476 ( 0.100 -2.773 0.963) 2.937 4.557 ( 0.067 -4.375 -0.912) 4.470 4.712 ( -0.394 -6.328 -0.972) 6.414 4.768 ( -0.174 -6.711 1.197) 6.819 6.643 ( -0.177 -2.681 0.107) 2.689 6.670 ( -0.008 -3.267 -0.378) 3.288 12.031 ( -0.545 -0.160 -1.156) 1.288 12.247 ( -0.999 -4.334 0.209) 4.452 12.643 ( 2.089 -3.375 -0.042) 3.970 12.698 ( 1.557 0.285 0.563) 1.680 12.739 ( -0.056 2.891 -0.180) 2.898 12.953 ( 0.614 -7.254 0.996) 7.348 ======================= Grid point 200 (99/104) ======================= q-point: ( 0.50 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( -0.000 10.345 0.000) 10.345 1.127 ( 0.000 5.900 0.000) 5.900 1.316 ( -0.000 1.615 0.000) 1.615 1.323 ( 0.000 6.367 -0.000) 6.367 1.481 ( 0.000 7.239 -0.000) 7.239 1.496 ( 0.000 3.274 -0.000) 3.274 1.594 ( -0.000 6.249 0.000) 6.249 1.659 ( -0.000 2.714 0.000) 2.714 1.798 ( 0.000 -3.826 0.000) 3.826 1.872 ( -0.000 5.180 0.000) 5.180 2.042 ( -0.000 -7.489 -0.000) 7.489 2.074 ( 0.000 7.251 0.000) 7.251 2.143 ( -0.000 -1.192 0.000) 1.192 2.189 ( -0.000 3.032 -0.000) 3.032 2.349 ( -0.000 -0.177 -0.000) 0.177 2.406 ( -0.000 2.549 0.000) 2.549 2.727 ( 0.000 -4.237 -0.000) 4.237 2.776 ( -0.000 0.496 0.000) 0.496 2.974 ( 0.000 3.086 -0.000) 3.086 3.008 ( -0.000 -4.573 0.000) 4.573 3.014 ( -0.000 -2.229 -0.000) 2.229 3.233 ( -0.000 -2.878 -0.000) 2.878 3.325 ( 0.000 11.927 0.000) 11.927 3.379 ( -0.000 9.061 0.000) 9.061 3.610 ( -0.000 2.256 -0.000) 2.256 3.651 ( -0.000 6.478 0.000) 6.478 3.807 ( -0.000 2.367 0.000) 2.367 3.874 ( 0.000 3.801 0.000) 3.801 3.898 ( -0.000 6.633 -0.000) 6.633 3.905 ( -0.000 8.800 0.000) 8.800 4.479 ( 0.000 -2.524 0.000) 2.524 4.555 ( -0.000 -4.289 0.000) 4.289 4.706 ( 0.000 -6.340 0.000) 6.340 4.771 ( -0.000 -6.637 0.000) 6.637 6.642 ( -0.000 -2.711 -0.000) 2.711 6.669 ( -0.000 -3.225 0.000) 3.225 12.021 ( -0.000 0.046 0.000) 0.046 12.237 ( -0.000 -3.719 0.000) 3.719 12.663 ( -0.000 -3.092 0.000) 3.092 12.711 ( -0.000 1.517 -0.000) 1.517 12.743 ( 0.000 2.247 0.000) 2.247 12.962 ( -0.000 -8.704 0.000) 8.704 ======================= Grid point 205 (100/104) ======================= q-point: ( 0.00 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( -0.000 0.963 -0.000) 0.963 1.068 ( 0.000 -0.267 0.000) 0.267 1.259 ( -0.000 5.728 0.000) 5.728 1.333 ( -0.000 7.319 -0.000) 7.319 1.379 ( -0.000 -4.833 0.000) 4.833 1.487 ( 0.000 -6.613 0.000) 6.613 1.567 ( -0.000 3.176 -0.000) 3.176 1.619 ( 0.000 -0.898 0.000) 0.898 1.818 ( 0.000 0.939 0.000) 0.939 1.840 ( -0.000 0.013 0.000) 0.013 2.071 ( 0.000 2.586 0.000) 2.586 2.097 ( -0.000 -0.172 -0.000) 0.172 2.258 ( 0.000 2.187 0.000) 2.187 2.285 ( -0.000 -0.050 0.000) 0.050 2.479 ( -0.000 5.506 0.000) 5.506 2.551 ( 0.000 -2.283 -0.000) 2.283 2.696 ( -0.000 5.200 0.000) 5.200 2.745 ( -0.000 -0.894 0.000) 0.894 2.959 ( 0.000 4.762 -0.000) 4.762 3.017 ( -0.000 2.818 0.000) 2.818 3.094 ( 0.000 -4.309 0.000) 4.309 3.111 ( -0.000 -8.352 -0.000) 8.352 3.529 ( 0.000 6.689 -0.000) 6.689 3.580 ( 0.000 2.590 0.000) 2.590 3.603 ( -0.000 3.005 0.000) 3.005 3.648 ( 0.000 -0.933 -0.000) 0.933 3.872 ( -0.000 3.406 0.000) 3.406 3.894 ( 0.000 2.019 0.000) 2.019 4.038 ( 0.000 5.133 0.000) 5.133 4.059 ( -0.000 3.178 0.000) 3.178 4.436 ( -0.000 0.391 0.000) 0.391 4.481 ( 0.000 -3.429 0.000) 3.429 4.614 ( -0.000 -4.053 0.000) 4.053 4.631 ( -0.000 -5.577 0.000) 5.577 6.607 ( 0.000 -0.938 0.000) 0.938 6.618 ( -0.000 -1.905 0.000) 1.905 12.068 ( -0.000 1.998 0.000) 1.998 12.149 ( -0.000 -5.793 0.000) 5.793 12.461 ( -0.000 -1.698 -0.000) 1.698 12.463 ( 0.000 -1.907 0.000) 1.907 12.896 ( 0.000 1.130 0.000) 1.130 12.900 ( -0.000 0.483 -0.000) 0.483 ======================= Grid point 207 (101/104) ======================= q-point: ( 0.12 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 3.264 4.368 -3.548) 6.505 1.133 ( 5.545 -1.334 2.164) 6.100 1.307 ( 2.759 4.283 4.509) 6.803 1.365 ( 3.877 5.281 -3.801) 7.574 1.391 ( 0.610 -2.141 1.246) 2.551 1.494 ( 0.204 -3.769 -3.061) 4.860 1.529 ( -1.903 2.988 0.375) 3.562 1.605 ( -0.635 -2.719 0.637) 2.863 1.804 ( -1.537 0.693 0.802) 1.867 1.824 ( -1.621 -0.645 -0.018) 1.745 2.077 ( -0.091 2.789 0.274) 2.804 2.111 ( 0.928 -0.725 -0.051) 1.179 2.257 ( -0.656 2.284 0.982) 2.571 2.285 ( -0.171 -0.134 0.359) 0.419 2.464 ( -0.606 5.057 0.843) 5.163 2.535 ( -2.013 -2.425 2.680) 4.137 2.656 ( -2.380 6.419 -4.640) 8.270 2.747 ( 0.844 -2.204 -4.723) 5.280 2.988 ( -0.849 4.971 0.527) 5.070 3.010 ( 2.142 -0.884 -3.628) 4.304 3.049 ( -0.069 -2.044 -1.155) 2.348 3.144 ( 0.037 -6.872 3.413) 7.672 3.529 ( -0.439 7.104 1.216) 7.221 3.585 ( 0.563 3.419 -0.489) 3.499 3.610 ( 0.844 1.709 0.050) 1.907 3.650 ( 0.158 -0.952 -0.391) 1.041 3.876 ( 0.227 3.794 0.339) 3.816 3.903 ( 0.674 1.910 0.509) 2.088 4.042 ( 0.084 4.963 0.690) 5.011 4.058 ( -0.173 3.411 0.103) 3.417 4.432 ( -0.407 0.325 0.253) 0.579 4.477 ( -0.085 -3.517 -0.653) 3.578 4.616 ( 0.111 -4.119 -0.282) 4.130 4.629 ( -0.188 -5.302 0.218) 5.310 6.606 ( -0.018 -0.934 -0.072) 0.936 6.618 ( 0.024 -1.918 -0.213) 1.930 12.068 ( 0.077 2.056 -0.329) 2.084 12.148 ( -0.015 -5.625 -0.107) 5.626 12.482 ( 2.413 -1.075 0.288) 2.657 12.500 ( 3.152 -2.618 1.071) 4.235 12.870 ( -1.595 2.247 -1.104) 2.968 12.900 ( -0.762 -0.720 0.515) 1.168 ======================= Grid point 208 (102/104) ======================= q-point: ( 0.25 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 6.046 8.480 -1.941) 10.594 1.274 ( 6.814 -3.985 4.373) 9.025 1.345 ( -2.700 1.716 -1.605) 3.579 1.361 ( -4.296 0.554 -0.143) 4.333 1.395 ( 2.602 6.326 0.180) 6.842 1.490 ( 2.770 -1.483 -0.013) 3.142 1.569 ( 5.451 2.863 -1.067) 6.249 1.641 ( 3.956 -1.103 -1.448) 4.355 1.776 ( -2.089 0.448 1.065) 2.388 1.803 ( -0.515 -4.159 1.268) 4.379 2.055 ( -1.765 3.982 -0.816) 4.431 2.114 ( 0.102 -2.045 -1.416) 2.489 2.245 ( -1.468 2.978 1.265) 3.553 2.289 ( 0.019 -1.107 1.557) 1.910 2.465 ( -1.995 2.504 -1.324) 3.465 2.493 ( -2.972 0.889 -2.066) 3.727 2.609 ( 0.957 5.076 -0.496) 5.189 2.723 ( 0.170 -4.255 -0.774) 4.328 2.944 ( -1.316 2.964 -3.078) 4.472 3.002 ( 0.247 -2.177 -4.485) 4.992 3.089 ( 1.320 0.512 0.467) 1.491 3.160 ( -0.242 -4.765 3.140) 5.711 3.530 ( -0.395 7.796 1.641) 7.976 3.586 ( -0.390 4.414 -0.324) 4.443 3.634 ( 1.502 -0.192 -0.182) 1.525 3.643 ( -0.079 -0.820 -1.330) 1.564 3.884 ( 0.294 4.520 0.557) 4.564 3.921 ( 0.689 1.629 0.927) 1.997 4.047 ( -0.188 4.715 1.023) 4.828 4.053 ( -0.237 4.030 -0.025) 4.037 4.431 ( 0.145 0.065 0.474) 0.500 4.474 ( 0.226 -3.555 -0.674) 3.626 4.610 ( -0.409 -3.803 -0.598) 3.871 4.629 ( -0.090 -5.235 0.396) 5.251 6.605 ( -0.106 -0.931 -0.041) 0.938 6.616 ( -0.023 -1.928 -0.328) 1.956 12.064 ( -0.203 2.357 -0.587) 2.438 12.147 ( -0.120 -5.434 -0.101) 5.436 12.542 ( 3.449 -0.300 0.573) 3.509 12.579 ( 4.137 -3.374 1.565) 5.563 12.833 ( -1.518 3.057 -0.979) 3.551 12.881 ( -1.262 -1.878 -0.128) 2.267 ======================= Grid point 209 (103/104) ======================= q-point: ( 0.38 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( 0.395 7.810 -1.580) 7.978 1.255 ( -4.432 1.911 0.666) 4.872 1.323 ( 2.756 2.597 0.405) 3.808 1.417 ( 3.453 -2.353 0.434) 4.201 1.447 ( 4.241 4.133 1.174) 6.037 1.550 ( 2.859 -2.540 1.868) 4.257 1.668 ( 2.700 3.710 1.298) 4.769 1.674 ( 2.341 2.858 -4.316) 5.681 1.750 ( -1.597 -0.229 1.226) 2.026 1.821 ( 1.017 -6.633 1.026) 6.789 2.028 ( -0.037 4.915 -1.019) 5.020 2.103 ( -0.111 -2.681 -2.580) 3.723 2.222 ( -0.810 4.357 -0.198) 4.436 2.298 ( -0.385 -2.505 1.155) 2.785 2.370 ( -4.464 3.770 -1.440) 6.018 2.425 ( -2.520 -1.678 -2.658) 4.028 2.670 ( 3.757 4.133 1.437) 5.767 2.755 ( 1.138 -2.968 2.922) 4.318 2.920 ( 0.676 0.753 -1.801) 2.065 2.971 ( 0.092 -3.595 -5.683) 6.725 3.080 ( -2.200 3.159 1.310) 4.066 3.165 ( -1.303 -4.439 1.749) 4.946 3.535 ( -0.243 7.744 1.675) 7.927 3.566 ( -1.156 5.203 -0.710) 5.377 3.632 ( 0.364 0.204 -1.480) 1.538 3.663 ( 1.389 -2.273 -0.295) 2.680 3.891 ( 0.123 5.026 0.499) 5.053 3.935 ( 0.249 1.345 0.701) 1.537 4.047 ( -0.281 5.070 0.554) 5.108 4.053 ( 0.064 4.520 0.184) 4.524 4.441 ( 0.491 -0.258 0.478) 0.732 4.474 ( 0.113 -3.248 -0.469) 3.283 4.598 ( -0.418 -3.281 -0.411) 3.333 4.630 ( 0.003 -5.668 0.244) 5.673 6.602 ( -0.137 -0.919 -0.004) 0.929 6.613 ( -0.038 -1.931 -0.235) 1.945 12.055 ( -0.351 2.780 -0.481) 2.843 12.142 ( -0.259 -5.358 -0.086) 5.364 12.602 ( 2.436 0.536 0.548) 2.554 12.656 ( 2.953 -3.777 1.336) 4.977 12.808 ( -0.608 2.897 -0.551) 3.011 12.857 ( -1.086 -2.463 -0.606) 2.759 ======================= Grid point 210 (104/104) ======================= q-point: ( 0.50 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( -0.000 4.863 -0.000) 4.863 1.214 ( -0.000 1.733 0.000) 1.733 1.379 ( -0.000 4.913 -0.000) 4.913 1.428 ( 0.000 3.790 0.000) 3.790 1.515 ( 0.000 0.455 -0.000) 0.455 1.608 ( 0.000 -5.203 0.000) 5.203 1.638 ( -0.000 6.001 -0.000) 6.001 1.709 ( -0.000 0.142 0.000) 0.142 1.740 ( 0.000 1.290 -0.000) 1.290 1.831 ( -0.000 -6.310 -0.000) 6.310 2.031 ( 0.000 3.652 0.000) 3.652 2.086 ( -0.000 -1.972 -0.000) 1.972 2.238 ( 0.000 4.937 0.000) 4.937 2.255 ( -0.000 2.941 -0.000) 2.941 2.345 ( -0.000 0.125 -0.000) 0.125 2.390 ( -0.000 -3.303 0.000) 3.303 2.717 ( -0.000 2.607 0.000) 2.607 2.773 ( -0.000 -1.510 0.000) 1.510 2.932 ( 0.000 -1.813 0.000) 1.813 2.948 ( -0.000 -2.670 -0.000) 2.670 3.057 ( -0.000 4.369 0.000) 4.369 3.151 ( -0.000 -4.537 -0.000) 4.537 3.542 ( 0.000 7.402 0.000) 7.402 3.547 ( -0.000 5.741 -0.000) 5.741 3.632 ( -0.000 0.177 -0.000) 0.177 3.676 ( -0.000 -2.758 0.000) 2.758 3.894 ( -0.000 5.178 0.000) 5.178 3.939 ( -0.000 1.260 0.000) 1.260 4.046 ( 0.000 5.421 -0.000) 5.421 4.054 ( -0.000 4.673 0.000) 4.673 4.449 ( 0.000 -0.336 0.000) 0.336 4.473 ( -0.000 -3.057 0.000) 3.057 4.593 ( 0.000 -3.086 0.000) 3.086 4.631 ( -0.000 -5.942 0.000) 5.942 6.601 ( -0.000 -0.907 -0.000) 0.907 6.612 ( -0.000 -1.935 0.000) 1.935 12.050 ( -0.000 2.968 0.000) 2.968 12.139 ( -0.000 -5.325 0.000) 5.325 12.627 ( -0.000 0.977 0.000) 0.977 12.690 ( -0.000 -3.714 -0.000) 3.714 12.803 ( 0.000 2.344 0.000) 2.344 12.842 ( -0.000 -2.553 -0.000) 2.553 =================== 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 3/14112 10.0 49.536 42.620 58.800 0.000 -12.233 0.000 3/14112 20.0 10.815 9.282 12.317 0.000 -2.091 0.000 3/14112 30.0 5.273 4.795 6.089 0.000 -0.966 0.000 3/14112 40.0 3.419 3.278 3.964 0.000 -0.609 0.000 3/14112 50.0 2.536 2.547 2.939 0.000 -0.444 0.000 3/14112 60.0 2.025 2.113 2.342 0.000 -0.351 0.000 3/14112 70.0 1.691 1.821 1.953 0.000 -0.292 0.000 3/14112 80.0 1.455 1.607 1.678 0.000 -0.250 0.000 3/14112 90.0 1.279 1.443 1.473 0.000 -0.219 0.000 3/14112 100.0 1.143 1.311 1.315 0.000 -0.195 0.000 3/14112 110.0 1.035 1.204 1.188 0.000 -0.176 0.000 3/14112 120.0 0.946 1.115 1.084 0.000 -0.160 0.000 3/14112 130.0 0.872 1.039 0.998 0.000 -0.147 0.000 3/14112 140.0 0.809 0.974 0.925 0.000 -0.136 0.000 3/14112 150.0 0.755 0.917 0.862 0.000 -0.127 0.000 3/14112 160.0 0.709 0.868 0.807 0.000 -0.119 0.000 3/14112 170.0 0.668 0.824 0.759 0.000 -0.111 0.000 3/14112 180.0 0.631 0.785 0.717 0.000 -0.105 0.000 3/14112 190.0 0.599 0.749 0.679 0.000 -0.099 0.000 3/14112 200.0 0.570 0.718 0.645 0.000 -0.094 0.000 3/14112 210.0 0.544 0.689 0.615 0.000 -0.090 0.000 3/14112 220.0 0.520 0.662 0.587 0.000 -0.086 0.000 3/14112 230.0 0.499 0.638 0.562 0.000 -0.082 0.000 3/14112 240.0 0.479 0.616 0.538 0.000 -0.078 0.000 3/14112 250.0 0.461 0.595 0.517 0.000 -0.075 0.000 3/14112 260.0 0.444 0.576 0.498 0.000 -0.072 0.000 3/14112 270.0 0.429 0.558 0.479 0.000 -0.069 0.000 3/14112 280.0 0.414 0.541 0.463 0.000 -0.067 0.000 3/14112 290.0 0.401 0.526 0.447 0.000 -0.065 0.000 3/14112 300.0 0.388 0.511 0.432 0.000 -0.062 0.000 3/14112 310.0 0.376 0.497 0.419 0.000 -0.060 0.000 3/14112 320.0 0.365 0.484 0.406 0.000 -0.058 0.000 3/14112 330.0 0.355 0.472 0.394 0.000 -0.057 0.000 3/14112 340.0 0.345 0.460 0.382 0.000 -0.055 0.000 3/14112 350.0 0.336 0.449 0.372 0.000 -0.053 0.000 3/14112 360.0 0.327 0.439 0.362 0.000 -0.052 0.000 3/14112 370.0 0.319 0.429 0.352 0.000 -0.051 0.000 3/14112 380.0 0.311 0.420 0.343 0.000 -0.049 0.000 3/14112 390.0 0.304 0.411 0.334 0.000 -0.048 0.000 3/14112 400.0 0.297 0.402 0.326 0.000 -0.047 0.000 3/14112 410.0 0.290 0.394 0.318 0.000 -0.046 0.000 3/14112 420.0 0.283 0.386 0.311 0.000 -0.045 0.000 3/14112 430.0 0.277 0.379 0.304 0.000 -0.043 0.000 3/14112 440.0 0.271 0.372 0.297 0.000 -0.042 0.000 3/14112 450.0 0.266 0.365 0.291 0.000 -0.042 0.000 3/14112 460.0 0.261 0.358 0.285 0.000 -0.041 0.000 3/14112 470.0 0.255 0.352 0.279 0.000 -0.040 0.000 3/14112 480.0 0.250 0.346 0.273 0.000 -0.039 0.000 3/14112 490.0 0.246 0.340 0.268 0.000 -0.038 0.000 3/14112 500.0 0.241 0.334 0.262 0.000 -0.037 0.000 3/14112 510.0 0.237 0.329 0.257 0.000 -0.037 0.000 3/14112 520.0 0.233 0.324 0.253 0.000 -0.036 0.000 3/14112 530.0 0.229 0.319 0.248 0.000 -0.035 0.000 3/14112 540.0 0.225 0.314 0.243 0.000 -0.035 0.000 3/14112 550.0 0.221 0.309 0.239 0.000 -0.034 0.000 3/14112 560.0 0.217 0.304 0.235 0.000 -0.033 0.000 3/14112 570.0 0.214 0.300 0.231 0.000 -0.033 0.000 3/14112 580.0 0.210 0.296 0.227 0.000 -0.032 0.000 3/14112 590.0 0.207 0.292 0.223 0.000 -0.032 0.000 3/14112 600.0 0.204 0.288 0.220 0.000 -0.031 0.000 3/14112 610.0 0.201 0.284 0.216 0.000 -0.031 0.000 3/14112 620.0 0.198 0.280 0.213 0.000 -0.030 0.000 3/14112 630.0 0.195 0.276 0.210 0.000 -0.030 0.000 3/14112 640.0 0.192 0.273 0.206 0.000 -0.029 0.000 3/14112 650.0 0.189 0.269 0.203 0.000 -0.029 0.000 3/14112 660.0 0.187 0.266 0.200 0.000 -0.028 0.000 3/14112 670.0 0.184 0.263 0.197 0.000 -0.028 0.000 3/14112 680.0 0.182 0.259 0.195 0.000 -0.028 0.000 3/14112 690.0 0.179 0.256 0.192 0.000 -0.027 0.000 3/14112 700.0 0.177 0.253 0.189 0.000 -0.027 0.000 3/14112 710.0 0.175 0.250 0.187 0.000 -0.026 0.000 3/14112 720.0 0.172 0.248 0.184 0.000 -0.026 0.000 3/14112 730.0 0.170 0.245 0.182 0.000 -0.026 0.000 3/14112 740.0 0.168 0.242 0.179 0.000 -0.025 0.000 3/14112 750.0 0.166 0.239 0.177 0.000 -0.025 0.000 3/14112 760.0 0.164 0.237 0.175 0.000 -0.025 0.000 3/14112 770.0 0.162 0.234 0.172 0.000 -0.024 0.000 3/14112 780.0 0.160 0.232 0.170 0.000 -0.024 0.000 3/14112 790.0 0.158 0.229 0.168 0.000 -0.024 0.000 3/14112 800.0 0.157 0.227 0.166 0.000 -0.023 0.000 3/14112 810.0 0.155 0.225 0.164 0.000 -0.023 0.000 3/14112 820.0 0.153 0.222 0.162 0.000 -0.023 0.000 3/14112 830.0 0.151 0.220 0.160 0.000 -0.023 0.000 3/14112 840.0 0.150 0.218 0.158 0.000 -0.022 0.000 3/14112 850.0 0.148 0.216 0.157 0.000 -0.022 0.000 3/14112 860.0 0.147 0.214 0.155 0.000 -0.022 0.000 3/14112 870.0 0.145 0.212 0.153 0.000 -0.022 0.000 3/14112 880.0 0.143 0.210 0.151 0.000 -0.021 0.000 3/14112 890.0 0.142 0.208 0.150 0.000 -0.021 0.000 3/14112 900.0 0.141 0.206 0.148 0.000 -0.021 0.000 3/14112 910.0 0.139 0.204 0.147 0.000 -0.021 0.000 3/14112 920.0 0.138 0.202 0.145 0.000 -0.020 0.000 3/14112 930.0 0.136 0.201 0.144 0.000 -0.020 0.000 3/14112 940.0 0.135 0.199 0.142 0.000 -0.020 0.000 3/14112 950.0 0.134 0.197 0.141 0.000 -0.020 0.000 3/14112 960.0 0.133 0.196 0.139 0.000 -0.020 0.000 3/14112 970.0 0.131 0.194 0.138 0.000 -0.019 0.000 3/14112 980.0 0.130 0.192 0.136 0.000 -0.019 0.000 3/14112 990.0 0.129 0.191 0.135 0.000 -0.019 0.000 3/14112 1000.0 0.128 0.189 0.134 0.000 -0.019 0.000 3/14112 Thermal conductivity related properties were written into "kappa-m876.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:41:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|