----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:47:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.088607670000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.013988890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.058553990000000 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 2 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 3 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 4 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 *5 Si 0.02633316351737 0.75000000000000 0.00603831443692 28.085 6 Si 0.52633316351737 0.75000000000000 0.49396168556308 28.085 7 Si 0.47366683648263 0.25000000000000 0.50603831443692 28.085 8 Si 0.97366683648263 0.25000000000000 0.99396168556308 28.085 *9 Sr 0.78123307020574 0.96825830309500 0.21831868421791 87.620 10 Sr 0.28123307020574 0.53174169690500 0.28168131578209 87.620 11 Sr 0.71876692979426 0.03174169690500 0.71831868421791 87.620 12 Sr 0.21876692979426 0.46825830309500 0.78168131578209 87.620 13 Sr 0.78123307020574 0.53174169690500 0.21831868421791 87.620 14 Sr 0.28123307020574 0.96825830309500 0.28168131578209 87.620 15 Sr 0.71876692979426 0.46825830309500 0.71831868421791 87.620 16 Sr 0.21876692979426 0.03174169690500 0.78168131578209 87.620 *17 Sr 0.49011376935287 0.75000000000000 0.93911183397520 87.620 18 Sr 0.99011376935287 0.75000000000000 0.56088816602480 87.620 19 Sr 0.00988623064713 0.25000000000000 0.43911183397520 87.620 20 Sr 0.50988623064713 0.25000000000000 0.06088816602480 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.088607670000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.013988890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.058553990000000 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 2 3 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 3 4 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 4 *5 Si 0.02633316351737 0.75000000000000 0.00603831443692 28.085 > 5 6 Si 0.52633316351737 0.75000000000000 0.49396168556308 28.085 > 6 7 Si 0.47366683648263 0.25000000000000 0.50603831443692 28.085 > 7 8 Si 0.97366683648263 0.25000000000000 0.99396168556308 28.085 > 8 *9 Sr 0.78123307020574 0.96825830309500 0.21831868421791 87.620 > 9 10 Sr 0.28123307020574 0.53174169690500 0.28168131578209 87.620 > 10 11 Sr 0.71876692979426 0.03174169690500 0.71831868421791 87.620 > 11 12 Sr 0.21876692979426 0.46825830309500 0.78168131578209 87.620 > 12 13 Sr 0.78123307020574 0.53174169690500 0.21831868421791 87.620 > 13 14 Sr 0.28123307020574 0.96825830309500 0.28168131578209 87.620 > 14 15 Sr 0.71876692979426 0.46825830309500 0.71831868421791 87.620 > 15 16 Sr 0.21876692979426 0.03174169690500 0.78168131578209 87.620 > 16 *17 Sr 0.49011376935287 0.75000000000000 0.93911183397520 87.620 > 17 18 Sr 0.99011376935287 0.75000000000000 0.56088816602480 87.620 > 18 19 Sr 0.00988623064713 0.25000000000000 0.43911183397520 87.620 > 19 20 Sr 0.50988623064713 0.25000000000000 0.06088816602480 87.620 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.177215340000004 0.000000000000000 0.000000000000000 b 0.000000000000000 10.013988890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.117107980000000 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 1 2 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 1 3 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 1 4 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 1 5 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 2 6 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 2 7 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 2 8 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 2 9 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 3 10 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 3 11 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 3 12 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 3 13 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 4 14 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 4 15 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 4 16 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 4 *17 Si 0.01316658175869 0.75000000000000 0.00301915721846 28.085 > 5 18 Si 0.51316658175869 0.75000000000000 0.00301915721846 28.085 > 5 19 Si 0.01316658175869 0.75000000000000 0.50301915721846 28.085 > 5 20 Si 0.51316658175869 0.75000000000000 0.50301915721846 28.085 > 5 21 Si 0.26316658175869 0.75000000000000 0.24698084278154 28.085 > 6 22 Si 0.76316658175869 0.75000000000000 0.24698084278154 28.085 > 6 23 Si 0.26316658175869 0.75000000000000 0.74698084278154 28.085 > 6 24 Si 0.76316658175869 0.75000000000000 0.74698084278154 28.085 > 6 25 Si 0.23683341824131 0.25000000000000 0.25301915721846 28.085 > 7 26 Si 0.73683341824131 0.25000000000000 0.25301915721846 28.085 > 7 27 Si 0.23683341824131 0.25000000000000 0.75301915721846 28.085 > 7 28 Si 0.73683341824131 0.25000000000000 0.75301915721846 28.085 > 7 29 Si 0.48683341824131 0.25000000000000 0.49698084278154 28.085 > 8 30 Si 0.98683341824131 0.25000000000000 0.49698084278154 28.085 > 8 31 Si 0.48683341824131 0.25000000000000 0.99698084278154 28.085 > 8 32 Si 0.98683341824131 0.25000000000000 0.99698084278154 28.085 > 8 *33 Sr 0.39061653510287 0.96825830309500 0.10915934210895 87.620 > 9 34 Sr 0.89061653510287 0.96825830309500 0.10915934210895 87.620 > 9 35 Sr 0.39061653510287 0.96825830309500 0.60915934210895 87.620 > 9 36 Sr 0.89061653510287 0.96825830309500 0.60915934210895 87.620 > 9 37 Sr 0.14061653510287 0.53174169690500 0.14084065789105 87.620 > 10 38 Sr 0.64061653510287 0.53174169690500 0.14084065789105 87.620 > 10 39 Sr 0.14061653510287 0.53174169690500 0.64084065789105 87.620 > 10 40 Sr 0.64061653510287 0.53174169690500 0.64084065789105 87.620 > 10 41 Sr 0.35938346489713 0.03174169690500 0.35915934210895 87.620 > 11 42 Sr 0.85938346489713 0.03174169690500 0.35915934210895 87.620 > 11 43 Sr 0.35938346489713 0.03174169690500 0.85915934210895 87.620 > 11 44 Sr 0.85938346489713 0.03174169690500 0.85915934210895 87.620 > 11 45 Sr 0.10938346489713 0.46825830309500 0.39084065789105 87.620 > 12 46 Sr 0.60938346489713 0.46825830309500 0.39084065789105 87.620 > 12 47 Sr 0.10938346489713 0.46825830309500 0.89084065789105 87.620 > 12 48 Sr 0.60938346489713 0.46825830309500 0.89084065789105 87.620 > 12 49 Sr 0.39061653510287 0.53174169690500 0.10915934210895 87.620 > 13 50 Sr 0.89061653510287 0.53174169690500 0.10915934210895 87.620 > 13 51 Sr 0.39061653510287 0.53174169690500 0.60915934210895 87.620 > 13 52 Sr 0.89061653510287 0.53174169690500 0.60915934210895 87.620 > 13 53 Sr 0.14061653510287 0.96825830309500 0.14084065789105 87.620 > 14 54 Sr 0.64061653510287 0.96825830309500 0.14084065789105 87.620 > 14 55 Sr 0.14061653510287 0.96825830309500 0.64084065789105 87.620 > 14 56 Sr 0.64061653510287 0.96825830309500 0.64084065789105 87.620 > 14 57 Sr 0.35938346489713 0.46825830309500 0.35915934210895 87.620 > 15 58 Sr 0.85938346489713 0.46825830309500 0.35915934210895 87.620 > 15 59 Sr 0.35938346489713 0.46825830309500 0.85915934210895 87.620 > 15 60 Sr 0.85938346489713 0.46825830309500 0.85915934210895 87.620 > 15 61 Sr 0.10938346489713 0.03174169690500 0.39084065789105 87.620 > 16 62 Sr 0.60938346489713 0.03174169690500 0.39084065789105 87.620 > 16 63 Sr 0.10938346489713 0.03174169690500 0.89084065789105 87.620 > 16 64 Sr 0.60938346489713 0.03174169690500 0.89084065789105 87.620 > 16 *65 Sr 0.24505688467643 0.75000000000000 0.46955591698760 87.620 > 17 66 Sr 0.74505688467643 0.75000000000000 0.46955591698760 87.620 > 17 67 Sr 0.24505688467643 0.75000000000000 0.96955591698760 87.620 > 17 68 Sr 0.74505688467643 0.75000000000000 0.96955591698760 87.620 > 17 69 Sr 0.49505688467643 0.75000000000000 0.28044408301240 87.620 > 18 70 Sr 0.99505688467643 0.75000000000000 0.28044408301240 87.620 > 18 71 Sr 0.49505688467643 0.75000000000000 0.78044408301240 87.620 > 18 72 Sr 0.99505688467643 0.75000000000000 0.78044408301240 87.620 > 18 73 Sr 0.00494311532357 0.25000000000000 0.21955591698760 87.620 > 19 74 Sr 0.50494311532357 0.25000000000000 0.21955591698760 87.620 > 19 75 Sr 0.00494311532357 0.25000000000000 0.71955591698760 87.620 > 19 76 Sr 0.50494311532357 0.25000000000000 0.71955591698760 87.620 > 19 77 Sr 0.25494311532357 0.25000000000000 0.03044408301240 87.620 > 20 78 Sr 0.75494311532357 0.25000000000000 0.03044408301240 87.620 > 20 79 Sr 0.25494311532357 0.25000000000000 0.53044408301240 87.620 > 20 80 Sr 0.75494311532357 0.25000000000000 0.53044408301240 87.620 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 39.8496081 0.0000000 0.0000000 0.0000000 72.2606053 0.0000000 0.0000000 0.0000000 39.6093959 -------------------------- Born effective charges -------------------------- 1 O -3.0846273 0.1817161 0.1385076 0.2493935 -2.9649113 0.4510344 0.0745885 0.1175191 -2.9382814 2 O -3.0846273 -0.1817161 -0.1385076 -0.2493935 -2.9649113 0.4510344 -0.0745885 0.1175191 -2.9382814 3 O -3.0846273 0.1817161 -0.1385076 0.2493935 -2.9649113 -0.4510344 -0.0745885 -0.1175191 -2.9382814 4 O -3.0846273 -0.1817161 0.1385076 -0.2493935 -2.9649113 -0.4510344 0.0745885 -0.1175191 -2.9382814 5 Si -6.5108487 0.0000000 0.6304455 0.0000000 -9.2282506 0.0000000 -0.0186677 0.0000000 -6.4462921 6 Si -6.5108487 0.0000000 -0.6304455 0.0000000 -9.2282506 0.0000000 0.0186677 0.0000000 -6.4462921 7 Si -6.5108487 0.0000000 -0.6304455 0.0000000 -9.2282506 0.0000000 0.0186677 0.0000000 -6.4462921 8 Si -6.5108487 0.0000000 0.6304455 0.0000000 -9.2282506 0.0000000 -0.0186677 0.0000000 -6.4462921 9 Sr 3.1990958 0.0362165 -0.8252692 -0.1719438 4.7352445 -0.3943490 -0.8813441 -0.3184415 3.1444933 10 Sr 3.1990958 -0.0362165 0.8252692 0.1719438 4.7352445 -0.3943490 0.8813441 -0.3184415 3.1444933 11 Sr 3.1990958 0.0362165 0.8252692 -0.1719438 4.7352445 0.3943490 0.8813441 0.3184415 3.1444933 12 Sr 3.1990958 -0.0362165 -0.8252692 0.1719438 4.7352445 0.3943490 -0.8813441 0.3184415 3.1444933 13 Sr 3.1990958 -0.0362165 -0.8252692 0.1719438 4.7352445 0.3943490 -0.8813441 0.3184415 3.1444933 14 Sr 3.1990958 0.0362165 0.8252692 -0.1719438 4.7352445 0.3943490 0.8813441 0.3184415 3.1444933 15 Sr 3.1990958 -0.0362165 0.8252692 0.1719438 4.7352445 -0.3943490 0.8813441 -0.3184415 3.1444933 16 Sr 3.1990958 0.0362165 -0.8252692 -0.1719438 4.7352445 -0.3943490 -0.8813441 -0.3184415 3.1444933 17 Sr 3.1972844 0.0000000 -0.1449566 0.0000000 2.7226729 0.0000000 -0.5666012 0.0000000 3.0955868 18 Sr 3.1972844 0.0000000 0.1449566 0.0000000 2.7226729 0.0000000 0.5666012 0.0000000 3.0955868 19 Sr 3.1972844 0.0000000 0.1449566 0.0000000 2.7226729 0.0000000 0.5666012 0.0000000 3.0955868 20 Sr 3.1972844 0.0000000 -0.1449566 0.0000000 2.7226729 0.0000000 -0.5666012 0.0000000 3.0955868 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 994 Number of blocks in projector: 994 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 138 Use standard eigh solver. Tree of FC basis block matrices: - (994, 966), data: False |-- (138, 134), data: True |-- (138, 134), data: True |-- (138, 134), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (236, 228), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 320 - Time: 0.749 Solver_block: 200 / 320 - Time: 0.746 Solver_block: 300 / 320 - Time: 0.744 Solver_block: 320 / 320 - Time: 0.190 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.445 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 994 Number of blocks in projector: 994 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 138 Use standard eigh solver. Tree of FC basis block matrices: - (994, 966), data: False |-- (138, 134), data: True |-- (138, 134), data: True |-- (138, 134), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (236, 228), data: True Max drift after symmetrization by symfc projector: -0.00000000 (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 08:47:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:47:32]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.088607670000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.013988890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.058553990000000 Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 2 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 3 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 4 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 5 Si 0.02633316351737 0.75000000000000 0.00603831443692 28.085 6 Si 0.52633316351737 0.75000000000000 0.49396168556308 28.085 7 Si 0.47366683648263 0.25000000000000 0.50603831443692 28.085 8 Si 0.97366683648263 0.25000000000000 0.99396168556308 28.085 9 Sr 0.78123307020574 0.96825830309500 0.21831868421791 87.620 10 Sr 0.28123307020574 0.53174169690500 0.28168131578209 87.620 11 Sr 0.71876692979426 0.03174169690500 0.71831868421791 87.620 12 Sr 0.21876692979426 0.46825830309500 0.78168131578209 87.620 13 Sr 0.78123307020574 0.53174169690500 0.21831868421791 87.620 14 Sr 0.28123307020574 0.96825830309500 0.28168131578209 87.620 15 Sr 0.71876692979426 0.46825830309500 0.71831868421791 87.620 16 Sr 0.21876692979426 0.03174169690500 0.78168131578209 87.620 17 Sr 0.49011376935287 0.75000000000000 0.93911183397520 87.620 18 Sr 0.99011376935287 0.75000000000000 0.56088816602480 87.620 19 Sr 0.00988623064713 0.25000000000000 0.43911183397520 87.620 20 Sr 0.50988623064713 0.25000000000000 0.06088816602480 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.177215340000004 0.000000000000000 0.000000000000000 b 0.000000000000000 10.013988890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.117107980000000 Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 1 2 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 1 3 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 1 4 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 1 5 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 5 6 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 5 7 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 5 8 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 5 9 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 9 10 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 9 11 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 9 12 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 9 13 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 13 14 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 13 15 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 13 16 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 13 17 Si 0.01316658175869 0.75000000000000 0.00301915721846 28.085 > 17 18 Si 0.51316658175869 0.75000000000000 0.00301915721846 28.085 > 17 19 Si 0.01316658175869 0.75000000000000 0.50301915721846 28.085 > 17 20 Si 0.51316658175869 0.75000000000000 0.50301915721846 28.085 > 17 21 Si 0.26316658175869 0.75000000000000 0.24698084278154 28.085 > 21 22 Si 0.76316658175869 0.75000000000000 0.24698084278154 28.085 > 21 23 Si 0.26316658175869 0.75000000000000 0.74698084278154 28.085 > 21 24 Si 0.76316658175869 0.75000000000000 0.74698084278154 28.085 > 21 25 Si 0.23683341824131 0.25000000000000 0.25301915721846 28.085 > 25 26 Si 0.73683341824131 0.25000000000000 0.25301915721846 28.085 > 25 27 Si 0.23683341824131 0.25000000000000 0.75301915721846 28.085 > 25 28 Si 0.73683341824131 0.25000000000000 0.75301915721846 28.085 > 25 29 Si 0.48683341824131 0.25000000000000 0.49698084278154 28.085 > 29 30 Si 0.98683341824131 0.25000000000000 0.49698084278154 28.085 > 29 31 Si 0.48683341824131 0.25000000000000 0.99698084278154 28.085 > 29 32 Si 0.98683341824131 0.25000000000000 0.99698084278154 28.085 > 29 33 Sr 0.39061653510287 0.96825830309500 0.10915934210895 87.620 > 33 34 Sr 0.89061653510287 0.96825830309500 0.10915934210895 87.620 > 33 35 Sr 0.39061653510287 0.96825830309500 0.60915934210895 87.620 > 33 36 Sr 0.89061653510287 0.96825830309500 0.60915934210895 87.620 > 33 37 Sr 0.14061653510287 0.53174169690500 0.14084065789105 87.620 > 37 38 Sr 0.64061653510287 0.53174169690500 0.14084065789105 87.620 > 37 39 Sr 0.14061653510287 0.53174169690500 0.64084065789105 87.620 > 37 40 Sr 0.64061653510287 0.53174169690500 0.64084065789105 87.620 > 37 41 Sr 0.35938346489713 0.03174169690500 0.35915934210895 87.620 > 41 42 Sr 0.85938346489713 0.03174169690500 0.35915934210895 87.620 > 41 43 Sr 0.35938346489713 0.03174169690500 0.85915934210895 87.620 > 41 44 Sr 0.85938346489713 0.03174169690500 0.85915934210895 87.620 > 41 45 Sr 0.10938346489713 0.46825830309500 0.39084065789105 87.620 > 45 46 Sr 0.60938346489713 0.46825830309500 0.39084065789105 87.620 > 45 47 Sr 0.10938346489713 0.46825830309500 0.89084065789105 87.620 > 45 48 Sr 0.60938346489713 0.46825830309500 0.89084065789105 87.620 > 45 49 Sr 0.39061653510287 0.53174169690500 0.10915934210895 87.620 > 49 50 Sr 0.89061653510287 0.53174169690500 0.10915934210895 87.620 > 49 51 Sr 0.39061653510287 0.53174169690500 0.60915934210895 87.620 > 49 52 Sr 0.89061653510287 0.53174169690500 0.60915934210895 87.620 > 49 53 Sr 0.14061653510287 0.96825830309500 0.14084065789105 87.620 > 53 54 Sr 0.64061653510287 0.96825830309500 0.14084065789105 87.620 > 53 55 Sr 0.14061653510287 0.96825830309500 0.64084065789105 87.620 > 53 56 Sr 0.64061653510287 0.96825830309500 0.64084065789105 87.620 > 53 57 Sr 0.35938346489713 0.46825830309500 0.35915934210895 87.620 > 57 58 Sr 0.85938346489713 0.46825830309500 0.35915934210895 87.620 > 57 59 Sr 0.35938346489713 0.46825830309500 0.85915934210895 87.620 > 57 60 Sr 0.85938346489713 0.46825830309500 0.85915934210895 87.620 > 57 61 Sr 0.10938346489713 0.03174169690500 0.39084065789105 87.620 > 61 62 Sr 0.60938346489713 0.03174169690500 0.39084065789105 87.620 > 61 63 Sr 0.10938346489713 0.03174169690500 0.89084065789105 87.620 > 61 64 Sr 0.60938346489713 0.03174169690500 0.89084065789105 87.620 > 61 65 Sr 0.24505688467643 0.75000000000000 0.46955591698760 87.620 > 65 66 Sr 0.74505688467643 0.75000000000000 0.46955591698760 87.620 > 65 67 Sr 0.24505688467643 0.75000000000000 0.96955591698760 87.620 > 65 68 Sr 0.74505688467643 0.75000000000000 0.96955591698760 87.620 > 65 69 Sr 0.49505688467643 0.75000000000000 0.28044408301240 87.620 > 69 70 Sr 0.99505688467643 0.75000000000000 0.28044408301240 87.620 > 69 71 Sr 0.49505688467643 0.75000000000000 0.78044408301240 87.620 > 69 72 Sr 0.99505688467643 0.75000000000000 0.78044408301240 87.620 > 69 73 Sr 0.00494311532357 0.25000000000000 0.21955591698760 87.620 > 73 74 Sr 0.50494311532357 0.25000000000000 0.21955591698760 87.620 > 73 75 Sr 0.00494311532357 0.25000000000000 0.71955591698760 87.620 > 73 76 Sr 0.50494311532357 0.25000000000000 0.71955591698760 87.620 > 73 77 Sr 0.25494311532357 0.25000000000000 0.03044408301240 87.620 > 77 78 Sr 0.75494311532357 0.25000000000000 0.03044408301240 87.620 > 77 79 Sr 0.25494311532357 0.25000000000000 0.53044408301240 87.620 > 77 80 Sr 0.75494311532357 0.25000000000000 0.53044408301240 87.620 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 39.8496081 0.0000000 0.0000000 0.0000000 72.2606053 0.0000000 0.0000000 0.0000000 39.6093959 -------------------------- Born effective charges -------------------------- 1 O -3.0846273 0.1817161 0.1385076 0.2493935 -2.9649113 0.4510344 0.0745885 0.1175191 -2.9382814 2 O -3.0846273 -0.1817161 -0.1385076 -0.2493935 -2.9649113 0.4510344 -0.0745885 0.1175191 -2.9382814 3 O -3.0846273 0.1817161 -0.1385076 0.2493935 -2.9649113 -0.4510344 -0.0745885 -0.1175191 -2.9382814 4 O -3.0846273 -0.1817161 0.1385076 -0.2493935 -2.9649113 -0.4510344 0.0745885 -0.1175191 -2.9382814 5 Si -6.5108487 0.0000000 0.6304455 0.0000000 -9.2282506 0.0000000 -0.0186677 0.0000000 -6.4462921 6 Si -6.5108487 0.0000000 -0.6304455 0.0000000 -9.2282506 0.0000000 0.0186677 0.0000000 -6.4462921 7 Si -6.5108487 0.0000000 -0.6304455 0.0000000 -9.2282506 0.0000000 0.0186677 0.0000000 -6.4462921 8 Si -6.5108487 0.0000000 0.6304455 0.0000000 -9.2282506 0.0000000 -0.0186677 0.0000000 -6.4462921 9 Sr 3.1990958 0.0362165 -0.8252692 -0.1719438 4.7352445 -0.3943490 -0.8813441 -0.3184415 3.1444933 10 Sr 3.1990958 -0.0362165 0.8252692 0.1719438 4.7352445 -0.3943490 0.8813441 -0.3184415 3.1444933 11 Sr 3.1990958 0.0362165 0.8252692 -0.1719438 4.7352445 0.3943490 0.8813441 0.3184415 3.1444933 12 Sr 3.1990958 -0.0362165 -0.8252692 0.1719438 4.7352445 0.3943490 -0.8813441 0.3184415 3.1444933 13 Sr 3.1990958 -0.0362165 -0.8252692 0.1719438 4.7352445 0.3943490 -0.8813441 0.3184415 3.1444933 14 Sr 3.1990958 0.0362165 0.8252692 -0.1719438 4.7352445 0.3943490 0.8813441 0.3184415 3.1444933 15 Sr 3.1990958 -0.0362165 0.8252692 0.1719438 4.7352445 -0.3943490 0.8813441 -0.3184415 3.1444933 16 Sr 3.1990958 0.0362165 -0.8252692 -0.1719438 4.7352445 -0.3943490 -0.8813441 -0.3184415 3.1444933 17 Sr 3.1972844 0.0000000 -0.1449566 0.0000000 2.7226729 0.0000000 -0.5666012 0.0000000 3.0955868 18 Sr 3.1972844 0.0000000 0.1449566 0.0000000 2.7226729 0.0000000 0.5666012 0.0000000 3.0955868 19 Sr 3.1972844 0.0000000 0.1449566 0.0000000 2.7226729 0.0000000 0.5666012 0.0000000 3.0955868 20 Sr 3.1972844 0.0000000 -0.1449566 0.0000000 2.7226729 0.0000000 -0.5666012 0.0000000 3.0955868 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000002 (xxx) -0.00000002 (xxx) -0.00000002 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (zy) -0.00000001 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:47:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:47:42]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.088607670000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.013988890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.058553990000000 Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 2 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 3 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 4 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 5 Si 0.02633316351737 0.75000000000000 0.00603831443692 28.085 6 Si 0.52633316351737 0.75000000000000 0.49396168556308 28.085 7 Si 0.47366683648263 0.25000000000000 0.50603831443692 28.085 8 Si 0.97366683648263 0.25000000000000 0.99396168556308 28.085 9 Sr 0.78123307020574 0.96825830309500 0.21831868421791 87.620 10 Sr 0.28123307020574 0.53174169690500 0.28168131578209 87.620 11 Sr 0.71876692979426 0.03174169690500 0.71831868421791 87.620 12 Sr 0.21876692979426 0.46825830309500 0.78168131578209 87.620 13 Sr 0.78123307020574 0.53174169690500 0.21831868421791 87.620 14 Sr 0.28123307020574 0.96825830309500 0.28168131578209 87.620 15 Sr 0.71876692979426 0.46825830309500 0.71831868421791 87.620 16 Sr 0.21876692979426 0.03174169690500 0.78168131578209 87.620 17 Sr 0.49011376935287 0.75000000000000 0.93911183397520 87.620 18 Sr 0.99011376935287 0.75000000000000 0.56088816602480 87.620 19 Sr 0.00988623064713 0.25000000000000 0.43911183397520 87.620 20 Sr 0.50988623064713 0.25000000000000 0.06088816602480 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.177215340000004 0.000000000000000 0.000000000000000 b 0.000000000000000 10.013988890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.117107980000000 Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 1 2 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 1 3 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 1 4 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 1 5 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 5 6 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 5 7 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 5 8 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 5 9 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 9 10 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 9 11 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 9 12 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 9 13 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 13 14 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 13 15 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 13 16 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 13 17 Si 0.01316658175869 0.75000000000000 0.00301915721846 28.085 > 17 18 Si 0.51316658175869 0.75000000000000 0.00301915721846 28.085 > 17 19 Si 0.01316658175869 0.75000000000000 0.50301915721846 28.085 > 17 20 Si 0.51316658175869 0.75000000000000 0.50301915721846 28.085 > 17 21 Si 0.26316658175869 0.75000000000000 0.24698084278154 28.085 > 21 22 Si 0.76316658175869 0.75000000000000 0.24698084278154 28.085 > 21 23 Si 0.26316658175869 0.75000000000000 0.74698084278154 28.085 > 21 24 Si 0.76316658175869 0.75000000000000 0.74698084278154 28.085 > 21 25 Si 0.23683341824131 0.25000000000000 0.25301915721846 28.085 > 25 26 Si 0.73683341824131 0.25000000000000 0.25301915721846 28.085 > 25 27 Si 0.23683341824131 0.25000000000000 0.75301915721846 28.085 > 25 28 Si 0.73683341824131 0.25000000000000 0.75301915721846 28.085 > 25 29 Si 0.48683341824131 0.25000000000000 0.49698084278154 28.085 > 29 30 Si 0.98683341824131 0.25000000000000 0.49698084278154 28.085 > 29 31 Si 0.48683341824131 0.25000000000000 0.99698084278154 28.085 > 29 32 Si 0.98683341824131 0.25000000000000 0.99698084278154 28.085 > 29 33 Sr 0.39061653510287 0.96825830309500 0.10915934210895 87.620 > 33 34 Sr 0.89061653510287 0.96825830309500 0.10915934210895 87.620 > 33 35 Sr 0.39061653510287 0.96825830309500 0.60915934210895 87.620 > 33 36 Sr 0.89061653510287 0.96825830309500 0.60915934210895 87.620 > 33 37 Sr 0.14061653510287 0.53174169690500 0.14084065789105 87.620 > 37 38 Sr 0.64061653510287 0.53174169690500 0.14084065789105 87.620 > 37 39 Sr 0.14061653510287 0.53174169690500 0.64084065789105 87.620 > 37 40 Sr 0.64061653510287 0.53174169690500 0.64084065789105 87.620 > 37 41 Sr 0.35938346489713 0.03174169690500 0.35915934210895 87.620 > 41 42 Sr 0.85938346489713 0.03174169690500 0.35915934210895 87.620 > 41 43 Sr 0.35938346489713 0.03174169690500 0.85915934210895 87.620 > 41 44 Sr 0.85938346489713 0.03174169690500 0.85915934210895 87.620 > 41 45 Sr 0.10938346489713 0.46825830309500 0.39084065789105 87.620 > 45 46 Sr 0.60938346489713 0.46825830309500 0.39084065789105 87.620 > 45 47 Sr 0.10938346489713 0.46825830309500 0.89084065789105 87.620 > 45 48 Sr 0.60938346489713 0.46825830309500 0.89084065789105 87.620 > 45 49 Sr 0.39061653510287 0.53174169690500 0.10915934210895 87.620 > 49 50 Sr 0.89061653510287 0.53174169690500 0.10915934210895 87.620 > 49 51 Sr 0.39061653510287 0.53174169690500 0.60915934210895 87.620 > 49 52 Sr 0.89061653510287 0.53174169690500 0.60915934210895 87.620 > 49 53 Sr 0.14061653510287 0.96825830309500 0.14084065789105 87.620 > 53 54 Sr 0.64061653510287 0.96825830309500 0.14084065789105 87.620 > 53 55 Sr 0.14061653510287 0.96825830309500 0.64084065789105 87.620 > 53 56 Sr 0.64061653510287 0.96825830309500 0.64084065789105 87.620 > 53 57 Sr 0.35938346489713 0.46825830309500 0.35915934210895 87.620 > 57 58 Sr 0.85938346489713 0.46825830309500 0.35915934210895 87.620 > 57 59 Sr 0.35938346489713 0.46825830309500 0.85915934210895 87.620 > 57 60 Sr 0.85938346489713 0.46825830309500 0.85915934210895 87.620 > 57 61 Sr 0.10938346489713 0.03174169690500 0.39084065789105 87.620 > 61 62 Sr 0.60938346489713 0.03174169690500 0.39084065789105 87.620 > 61 63 Sr 0.10938346489713 0.03174169690500 0.89084065789105 87.620 > 61 64 Sr 0.60938346489713 0.03174169690500 0.89084065789105 87.620 > 61 65 Sr 0.24505688467643 0.75000000000000 0.46955591698760 87.620 > 65 66 Sr 0.74505688467643 0.75000000000000 0.46955591698760 87.620 > 65 67 Sr 0.24505688467643 0.75000000000000 0.96955591698760 87.620 > 65 68 Sr 0.74505688467643 0.75000000000000 0.96955591698760 87.620 > 65 69 Sr 0.49505688467643 0.75000000000000 0.28044408301240 87.620 > 69 70 Sr 0.99505688467643 0.75000000000000 0.28044408301240 87.620 > 69 71 Sr 0.49505688467643 0.75000000000000 0.78044408301240 87.620 > 69 72 Sr 0.99505688467643 0.75000000000000 0.78044408301240 87.620 > 69 73 Sr 0.00494311532357 0.25000000000000 0.21955591698760 87.620 > 73 74 Sr 0.50494311532357 0.25000000000000 0.21955591698760 87.620 > 73 75 Sr 0.00494311532357 0.25000000000000 0.71955591698760 87.620 > 73 76 Sr 0.50494311532357 0.25000000000000 0.71955591698760 87.620 > 73 77 Sr 0.25494311532357 0.25000000000000 0.03044408301240 87.620 > 77 78 Sr 0.75494311532357 0.25000000000000 0.03044408301240 87.620 > 77 79 Sr 0.25494311532357 0.25000000000000 0.53044408301240 87.620 > 77 80 Sr 0.75494311532357 0.25000000000000 0.53044408301240 87.620 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 39.8496081 0.0000000 0.0000000 0.0000000 72.2606053 0.0000000 0.0000000 0.0000000 39.6093959 -------------------------- Born effective charges -------------------------- 1 O -3.0846273 0.1817161 0.1385076 0.2493935 -2.9649113 0.4510344 0.0745885 0.1175191 -2.9382814 2 O -3.0846273 -0.1817161 -0.1385076 -0.2493935 -2.9649113 0.4510344 -0.0745885 0.1175191 -2.9382814 3 O -3.0846273 0.1817161 -0.1385076 0.2493935 -2.9649113 -0.4510344 -0.0745885 -0.1175191 -2.9382814 4 O -3.0846273 -0.1817161 0.1385076 -0.2493935 -2.9649113 -0.4510344 0.0745885 -0.1175191 -2.9382814 5 Si -6.5108487 0.0000000 0.6304455 0.0000000 -9.2282506 0.0000000 -0.0186677 0.0000000 -6.4462921 6 Si -6.5108487 0.0000000 -0.6304455 0.0000000 -9.2282506 0.0000000 0.0186677 0.0000000 -6.4462921 7 Si -6.5108487 0.0000000 -0.6304455 0.0000000 -9.2282506 0.0000000 0.0186677 0.0000000 -6.4462921 8 Si -6.5108487 0.0000000 0.6304455 0.0000000 -9.2282506 0.0000000 -0.0186677 0.0000000 -6.4462921 9 Sr 3.1990958 0.0362165 -0.8252692 -0.1719438 4.7352445 -0.3943490 -0.8813441 -0.3184415 3.1444933 10 Sr 3.1990958 -0.0362165 0.8252692 0.1719438 4.7352445 -0.3943490 0.8813441 -0.3184415 3.1444933 11 Sr 3.1990958 0.0362165 0.8252692 -0.1719438 4.7352445 0.3943490 0.8813441 0.3184415 3.1444933 12 Sr 3.1990958 -0.0362165 -0.8252692 0.1719438 4.7352445 0.3943490 -0.8813441 0.3184415 3.1444933 13 Sr 3.1990958 -0.0362165 -0.8252692 0.1719438 4.7352445 0.3943490 -0.8813441 0.3184415 3.1444933 14 Sr 3.1990958 0.0362165 0.8252692 -0.1719438 4.7352445 0.3943490 0.8813441 0.3184415 3.1444933 15 Sr 3.1990958 -0.0362165 0.8252692 0.1719438 4.7352445 -0.3943490 0.8813441 -0.3184415 3.1444933 16 Sr 3.1990958 0.0362165 -0.8252692 -0.1719438 4.7352445 -0.3943490 -0.8813441 -0.3184415 3.1444933 17 Sr 3.1972844 0.0000000 -0.1449566 0.0000000 2.7226729 0.0000000 -0.5666012 0.0000000 3.0955868 18 Sr 3.1972844 0.0000000 0.1449566 0.0000000 2.7226729 0.0000000 0.5666012 0.0000000 3.0955868 19 Sr 3.1972844 0.0000000 0.1449566 0.0000000 2.7226729 0.0000000 0.5666012 0.0000000 3.0955868 20 Sr 3.1972844 0.0000000 -0.1449566 0.0000000 2.7226729 0.0000000 -0.5666012 0.0000000 3.0955868 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (xxx) -0.00000002 (xxx) -0.00000002 (xxx) 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 ... [ 7 5 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.52, Number of G-points: 319, Lambda: 0.39 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/48) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.121 ( 0.000 0.000 0.000) 0.000 1.189 ( 0.000 0.000 0.000) 0.000 1.289 ( 0.000 0.000 0.000) 0.000 1.632 ( 0.000 0.000 0.000) 0.000 1.796 ( 0.000 0.000 0.000) 0.000 1.805 ( 0.000 0.000 0.000) 0.000 2.184 ( 0.000 0.000 0.000) 0.000 2.368 ( 0.000 0.000 0.000) 0.000 2.411 ( 0.000 0.000 0.000) 0.000 2.581 ( 0.000 0.000 0.000) 0.000 2.677 ( 0.000 0.000 0.000) 0.000 2.759 ( 0.000 0.000 0.000) 0.000 2.834 ( 0.000 0.000 0.000) 0.000 2.883 ( 0.000 0.000 0.000) 0.000 2.949 ( 0.000 0.000 0.000) 0.000 3.110 ( 0.000 0.000 0.000) 0.000 3.195 ( 0.000 0.000 0.000) 0.000 3.265 ( 0.000 0.000 0.000) 0.000 3.296 ( 0.000 0.000 0.000) 0.000 3.400 ( 0.000 0.000 0.000) 0.000 3.579 ( 0.000 0.000 0.000) 0.000 3.713 ( 0.000 0.000 0.000) 0.000 3.971 ( 0.000 0.000 0.000) 0.000 4.049 ( 0.000 0.000 0.000) 0.000 4.155 ( 0.000 0.000 0.000) 0.000 4.213 ( 0.000 0.000 0.000) 0.000 4.247 ( 0.000 0.000 0.000) 0.000 4.375 ( 0.000 0.000 0.000) 0.000 4.536 ( 0.000 0.000 0.000) 0.000 4.536 ( 0.000 0.000 0.000) 0.000 4.539 ( 0.000 0.000 0.000) 0.000 4.557 ( 0.000 0.000 0.000) 0.000 4.721 ( 0.000 0.000 0.000) 0.000 4.821 ( 0.000 0.000 0.000) 0.000 4.883 ( 0.000 0.000 0.000) 0.000 4.923 ( 0.000 0.000 0.000) 0.000 5.078 ( 0.000 0.000 0.000) 0.000 5.231 ( 0.000 0.000 0.000) 0.000 5.782 ( 0.000 0.000 0.000) 0.000 5.786 ( 0.000 0.000 0.000) 0.000 5.841 ( 0.000 0.000 0.000) 0.000 6.041 ( 0.000 0.000 0.000) 0.000 6.052 ( 0.000 0.000 0.000) 0.000 6.640 ( 0.000 0.000 0.000) 0.000 6.693 ( 0.000 0.000 0.000) 0.000 7.704 ( 0.000 0.000 0.000) 0.000 7.813 ( 0.000 0.000 0.000) 0.000 7.828 ( 0.000 0.000 0.000) 0.000 7.851 ( 0.000 0.000 0.000) 0.000 7.932 ( 0.000 0.000 0.000) 0.000 8.054 ( 0.000 0.000 0.000) 0.000 9.796 ( 0.000 0.000 0.000) 0.000 9.938 ( 0.000 0.000 0.000) 0.000 9.943 ( 0.000 0.000 0.000) 0.000 10.024 ( 0.000 0.000 0.000) 0.000 10.035 ( 0.000 0.000 0.000) 0.000 10.773 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/48) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 26.059 0.000 0.000) 26.059 0.616 ( 29.707 0.000 0.000) 29.707 0.882 ( 40.109 0.000 0.000) 40.109 1.129 ( 1.747 0.000 0.000) 1.747 1.285 ( 8.506 0.000 0.000) 8.506 1.327 ( 4.447 0.000 0.000) 4.447 1.666 ( 2.945 0.000 0.000) 2.945 1.839 ( 3.235 0.000 0.000) 3.235 1.993 ( 17.398 0.000 0.000) 17.398 2.269 ( 8.074 0.000 0.000) 8.074 2.366 ( -0.308 0.000 0.000) 0.308 2.403 ( -2.202 0.000 0.000) 2.202 2.453 ( -10.654 0.000 0.000) 10.654 2.574 ( -6.009 0.000 0.000) 6.009 2.691 ( -4.643 0.000 0.000) 4.643 2.735 ( -9.009 0.000 0.000) 9.009 2.846 ( -6.788 0.000 0.000) 6.788 2.956 ( -11.147 0.000 0.000) 11.147 3.206 ( 10.270 0.000 0.000) 10.270 3.234 ( 3.541 0.000 0.000) 3.541 3.355 ( 6.178 0.000 0.000) 6.178 3.501 ( 18.778 0.000 0.000) 18.778 3.607 ( 13.739 0.000 0.000) 13.739 3.736 ( 4.777 0.000 0.000) 4.777 4.009 ( -1.041 0.000 0.000) 1.041 4.050 ( 6.514 0.000 0.000) 6.514 4.115 ( -7.767 0.000 0.000) 7.767 4.230 ( -2.317 0.000 0.000) 2.317 4.327 ( -6.661 0.000 0.000) 6.661 4.360 ( 15.595 0.000 0.000) 15.595 4.387 ( -0.566 0.000 0.000) 0.566 4.464 ( -7.405 0.000 0.000) 7.405 4.603 ( 4.857 0.000 0.000) 4.857 4.758 ( 3.323 0.000 0.000) 3.323 4.827 ( 4.611 0.000 0.000) 4.611 4.831 ( 10.901 0.000 0.000) 10.901 4.869 ( 3.276 0.000 0.000) 3.276 4.897 ( -2.563 0.000 0.000) 2.563 5.072 ( 0.541 0.000 0.000) 0.541 5.210 ( 9.933 0.000 0.000) 9.933 5.306 ( 6.016 0.000 0.000) 6.016 5.751 ( -3.653 0.000 0.000) 3.653 5.806 ( 2.346 0.000 0.000) 2.346 5.862 ( 1.631 0.000 0.000) 1.631 6.071 ( 3.827 0.000 0.000) 3.827 6.250 ( 3.385 0.000 0.000) 3.385 6.556 ( -11.657 0.000 0.000) 11.657 6.568 ( -6.946 0.000 0.000) 6.946 7.771 ( 4.605 0.000 0.000) 4.605 7.875 ( 1.379 0.000 0.000) 1.379 7.960 ( 12.654 0.000 0.000) 12.654 8.037 ( 11.080 0.000 0.000) 11.080 8.179 ( 12.357 0.000 0.000) 12.357 8.402 ( 19.174 0.000 0.000) 19.174 9.829 ( 2.219 0.000 0.000) 2.219 9.857 ( -7.889 0.000 0.000) 7.889 9.883 ( -7.261 0.000 0.000) 7.261 9.933 ( -8.923 0.000 0.000) 8.923 10.034 ( 0.350 0.000 0.000) 0.350 10.674 ( -9.333 0.000 0.000) 9.333 ======================= Grid point 2 (3/48) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 15.198 0.000 0.000) 15.198 1.184 ( 26.452 0.000 0.000) 26.452 1.259 ( 12.771 0.000 0.000) 12.771 1.396 ( 8.243 0.000 0.000) 8.243 1.463 ( 8.198 0.000 0.000) 8.198 1.585 ( 18.810 0.000 0.000) 18.810 1.722 ( 1.830 0.000 0.000) 1.830 1.937 ( 7.403 0.000 0.000) 7.403 2.164 ( -12.249 0.000 0.000) 12.249 2.277 ( -9.365 0.000 0.000) 9.365 2.330 ( -5.408 0.000 0.000) 5.408 2.403 ( 20.069 0.000 0.000) 20.069 2.493 ( -3.906 0.000 0.000) 3.906 2.530 ( -8.518 0.000 0.000) 8.518 2.608 ( 22.568 0.000 0.000) 22.568 2.620 ( -0.570 0.000 0.000) 0.570 2.685 ( -6.611 0.000 0.000) 6.611 2.759 ( -8.075 0.000 0.000) 8.075 3.310 ( 2.904 0.000 0.000) 2.904 3.457 ( 13.269 0.000 0.000) 13.269 3.524 ( 9.792 0.000 0.000) 9.792 3.812 ( 7.356 0.000 0.000) 7.356 3.822 ( 5.916 0.000 0.000) 5.916 3.893 ( -12.023 0.000 0.000) 12.023 3.911 ( 13.499 0.000 0.000) 13.499 4.005 ( 0.027 0.000 0.000) 0.027 4.143 ( -6.134 0.000 0.000) 6.134 4.198 ( -17.366 0.000 0.000) 17.366 4.239 ( 9.926 0.000 0.000) 9.926 4.314 ( -6.436 0.000 0.000) 6.436 4.370 ( 13.534 0.000 0.000) 13.534 4.687 ( 0.603 0.000 0.000) 0.603 4.739 ( 7.627 0.000 0.000) 7.627 4.778 ( 9.746 0.000 0.000) 9.746 4.781 ( -5.069 0.000 0.000) 5.069 4.900 ( 3.636 0.000 0.000) 3.636 4.947 ( 6.763 0.000 0.000) 6.763 5.099 ( 0.749 0.000 0.000) 0.749 5.196 ( 17.888 0.000 0.000) 17.888 5.422 ( 9.157 0.000 0.000) 9.157 5.443 ( 7.490 0.000 0.000) 7.490 5.641 ( -6.429 0.000 0.000) 6.429 5.868 ( 3.402 0.000 0.000) 3.402 5.904 ( 2.259 0.000 0.000) 2.259 6.191 ( 7.130 0.000 0.000) 7.130 6.294 ( -13.129 0.000 0.000) 13.129 6.323 ( 3.241 0.000 0.000) 3.241 6.371 ( -12.169 0.000 0.000) 12.169 7.847 ( 2.948 0.000 0.000) 2.948 7.898 ( 0.917 0.000 0.000) 0.917 8.309 ( 21.148 0.000 0.000) 21.148 8.359 ( 19.938 0.000 0.000) 19.938 8.510 ( 19.070 0.000 0.000) 19.070 8.891 ( 26.666 0.000 0.000) 26.666 9.631 ( -14.159 0.000 0.000) 14.159 9.664 ( -14.200 0.000 0.000) 14.200 9.672 ( -16.658 0.000 0.000) 16.658 9.843 ( -1.044 0.000 0.000) 1.044 10.057 ( 1.387 0.000 0.000) 1.387 10.436 ( -12.992 0.000 0.000) 12.992 ======================= Grid point 3 (4/48) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 10.773 0.000 0.000) 10.773 1.420 ( -5.707 0.000 0.000) 5.707 1.568 ( 14.762 0.000 0.000) 14.762 1.619 ( 7.357 0.000 0.000) 7.357 1.679 ( 21.771 0.000 0.000) 21.771 1.718 ( -2.535 0.000 0.000) 2.535 1.752 ( -0.401 0.000 0.000) 0.401 1.966 ( -2.635 0.000 0.000) 2.635 2.073 ( -9.751 0.000 0.000) 9.751 2.080 ( -17.397 0.000 0.000) 17.397 2.172 ( 10.880 0.000 0.000) 10.880 2.365 ( -8.252 0.000 0.000) 8.252 2.472 ( 0.804 0.000 0.000) 0.804 2.509 ( -2.161 0.000 0.000) 2.161 2.621 ( -0.567 0.000 0.000) 0.567 2.644 ( -3.154 0.000 0.000) 3.154 2.915 ( 21.270 0.000 0.000) 21.270 3.165 ( 30.013 0.000 0.000) 30.013 3.262 ( -10.454 0.000 0.000) 10.454 3.673 ( 2.509 0.000 0.000) 2.509 3.679 ( -2.742 0.000 0.000) 2.742 3.702 ( -4.350 0.000 0.000) 4.350 3.789 ( -11.215 0.000 0.000) 11.215 3.892 ( -1.105 0.000 0.000) 1.105 3.909 ( 7.824 0.000 0.000) 7.824 4.004 ( -1.026 0.000 0.000) 1.026 4.009 ( -4.624 0.000 0.000) 4.624 4.122 ( -11.127 0.000 0.000) 11.127 4.199 ( 14.539 0.000 0.000) 14.539 4.454 ( 10.197 0.000 0.000) 10.197 4.484 ( -13.278 0.000 0.000) 13.278 4.635 ( -6.091 0.000 0.000) 6.091 4.756 ( 16.656 0.000 0.000) 16.656 4.874 ( 5.144 0.000 0.000) 5.144 4.928 ( 0.102 0.000 0.000) 0.102 5.032 ( -8.524 0.000 0.000) 8.524 5.061 ( 7.733 0.000 0.000) 7.733 5.072 ( 4.661 0.000 0.000) 4.661 5.530 ( 13.221 0.000 0.000) 13.221 5.530 ( 1.451 0.000 0.000) 1.451 5.541 ( -2.212 0.000 0.000) 2.212 5.596 ( 5.952 0.000 0.000) 5.952 5.924 ( 1.826 0.000 0.000) 1.826 5.937 ( 0.630 0.000 0.000) 0.630 6.067 ( -7.618 0.000 0.000) 7.618 6.113 ( -11.402 0.000 0.000) 11.402 6.317 ( 4.566 0.000 0.000) 4.566 6.361 ( 0.119 0.000 0.000) 0.119 7.892 ( 1.518 0.000 0.000) 1.518 7.908 ( -0.074 0.000 0.000) 0.074 8.774 ( 23.967 0.000 0.000) 23.967 8.803 ( 23.123 0.000 0.000) 23.123 8.905 ( 19.239 0.000 0.000) 19.239 9.205 ( -12.724 0.000 0.000) 12.724 9.280 ( -21.346 0.000 0.000) 21.346 9.304 ( -17.785 0.000 0.000) 17.785 9.494 ( 13.023 0.000 0.000) 13.023 9.765 ( -8.295 0.000 0.000) 8.295 10.083 ( 2.382 0.000 0.000) 2.382 10.201 ( -9.370 0.000 0.000) 9.370 ======================= Grid point 7 (5/48) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 0.000 28.115 0.000) 28.115 0.594 ( 0.000 28.326 0.000) 28.326 1.014 ( 0.000 49.289 0.000) 49.289 1.187 ( 0.000 -0.037 0.000) 0.037 1.198 ( 0.000 7.718 0.000) 7.718 1.271 ( 0.000 -1.194 0.000) 1.194 1.607 ( 0.000 -2.967 0.000) 2.967 1.771 ( 0.000 -2.397 0.000) 2.397 1.872 ( 0.000 -7.327 0.000) 7.327 2.213 ( 0.000 1.484 0.000) 1.484 2.254 ( 0.000 -19.750 0.000) 19.750 2.426 ( 0.000 5.276 0.000) 5.276 2.451 ( 0.000 -17.156 0.000) 17.156 2.462 ( 0.000 -2.844 0.000) 2.844 2.539 ( 0.000 -3.770 0.000) 3.770 2.800 ( 0.000 -7.169 0.000) 7.169 2.933 ( 0.000 -2.653 0.000) 2.653 3.177 ( 0.000 1.757 0.000) 1.757 3.234 ( 0.000 8.557 0.000) 8.557 3.302 ( 0.000 0.524 0.000) 0.524 3.327 ( 0.000 15.401 0.000) 15.401 3.384 ( 0.000 -1.426 0.000) 1.426 3.520 ( 0.000 -4.837 0.000) 4.837 3.679 ( 0.000 6.680 0.000) 6.680 3.861 ( 0.000 -8.777 0.000) 8.777 4.048 ( 0.000 -2.613 0.000) 2.613 4.173 ( 0.000 -6.715 0.000) 6.715 4.173 ( 0.000 2.818 0.000) 2.818 4.306 ( 0.000 7.725 0.000) 7.725 4.403 ( 0.000 -6.825 0.000) 6.825 4.424 ( 0.000 4.191 0.000) 4.191 4.502 ( 0.000 -2.705 0.000) 2.705 4.513 ( 0.000 1.878 0.000) 1.878 4.657 ( 0.000 9.139 0.000) 9.139 4.717 ( 0.000 -0.746 0.000) 0.746 4.796 ( 0.000 -2.473 0.000) 2.473 4.871 ( 0.000 -4.488 0.000) 4.488 4.911 ( 0.000 3.781 0.000) 3.781 5.118 ( 0.000 3.141 0.000) 3.141 5.237 ( 0.000 0.244 0.000) 0.244 5.541 ( 0.000 11.153 0.000) 11.153 5.777 ( 0.000 -0.819 0.000) 0.819 5.803 ( 0.000 2.186 0.000) 2.186 5.825 ( 0.000 -1.476 0.000) 1.476 6.025 ( 0.000 -2.688 0.000) 2.688 6.091 ( 0.000 5.253 0.000) 5.253 6.578 ( 0.000 -11.153 0.000) 11.153 6.586 ( 0.000 -5.279 0.000) 5.279 7.821 ( 0.000 0.701 0.000) 0.701 7.835 ( 0.000 0.736 0.000) 0.736 7.838 ( 0.000 2.776 0.000) 2.776 7.891 ( 0.000 0.037 0.000) 0.037 8.112 ( 0.000 20.916 0.000) 20.916 8.351 ( 0.000 24.251 0.000) 24.251 9.746 ( 0.000 -9.251 0.000) 9.251 9.905 ( 0.000 -8.212 0.000) 8.212 9.916 ( 0.000 -3.208 0.000) 3.208 9.922 ( 0.000 -1.452 0.000) 1.452 10.037 ( 0.000 0.054 0.000) 0.054 10.573 ( 0.000 -18.980 0.000) 18.980 ======================= Grid point 8 (6/48) ======================= q-point: ( 0.14 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 14.142 17.347 0.000) 22.382 0.777 ( 14.552 17.400 0.000) 22.683 1.209 ( 1.861 8.160 0.000) 8.369 1.244 ( 10.418 9.717 0.000) 14.246 1.329 ( 12.783 4.153 0.000) 13.440 1.475 ( 20.427 21.744 0.000) 29.834 1.635 ( 2.490 -3.768 0.000) 4.516 1.822 ( 5.209 -0.652 0.000) 5.250 1.988 ( 9.911 -9.218 0.000) 13.535 2.182 ( -6.307 -19.569 0.000) 20.560 2.281 ( 4.941 -1.409 0.000) 5.138 2.343 ( -4.782 -1.610 0.000) 5.046 2.401 ( -4.927 -1.947 0.000) 5.298 2.464 ( 1.669 3.987 0.000) 4.322 2.482 ( -3.603 -13.289 0.000) 13.769 2.695 ( -6.238 -3.312 0.000) 7.063 3.059 ( 6.816 -0.407 0.000) 6.828 3.129 ( -5.270 10.550 0.000) 11.793 3.214 ( -2.452 10.776 0.000) 11.052 3.320 ( 2.318 8.847 0.000) 9.145 3.359 ( 5.557 0.094 0.000) 5.558 3.509 ( 7.942 -17.120 0.000) 18.873 3.626 ( 10.951 2.757 0.000) 11.293 3.835 ( 14.164 14.433 0.000) 20.222 3.917 ( 3.820 -8.105 0.000) 8.960 4.019 ( -0.377 -3.950 0.000) 3.968 4.147 ( -6.005 3.110 0.000) 6.762 4.150 ( -2.853 -7.046 0.000) 7.601 4.316 ( -4.873 2.116 0.000) 5.313 4.400 ( 3.472 3.041 0.000) 4.615 4.425 ( 0.605 0.577 0.000) 0.836 4.481 ( 2.642 4.845 0.000) 5.519 4.535 ( 6.111 -5.403 0.000) 8.157 4.753 ( 3.478 -0.725 0.000) 3.553 4.778 ( -1.617 -2.346 0.000) 2.849 4.849 ( -2.217 -4.225 0.000) 4.771 4.879 ( 14.992 4.235 0.000) 15.578 4.960 ( 4.462 4.378 0.000) 6.250 5.117 ( 0.886 3.789 0.000) 3.891 5.303 ( 5.441 -0.601 0.000) 5.475 5.434 ( -2.742 15.201 0.000) 15.447 5.776 ( -0.648 1.722 0.000) 1.840 5.825 ( 2.155 2.028 0.000) 2.959 5.854 ( 2.107 -0.678 0.000) 2.213 6.080 ( 0.311 2.016 0.000) 2.040 6.137 ( 6.528 -6.362 0.000) 9.115 6.459 ( -10.198 -9.479 0.000) 13.923 6.515 ( -6.884 -5.231 0.000) 8.646 7.962 ( 10.819 9.575 0.000) 14.447 7.965 ( 12.339 0.723 0.000) 12.360 8.004 ( 10.273 2.117 0.000) 10.489 8.129 ( 2.405 18.651 0.000) 18.806 8.141 ( 23.586 -5.292 0.000) 24.173 8.392 ( 6.875 16.986 0.000) 18.325 9.741 ( -1.117 -12.093 0.000) 12.144 9.850 ( -6.678 -2.986 0.000) 7.315 9.856 ( -5.964 -0.160 0.000) 5.967 9.930 ( 2.083 -6.311 0.000) 6.646 9.942 ( -9.168 0.308 0.000) 9.173 10.476 ( -9.038 -18.754 0.000) 20.818 ======================= Grid point 9 (7/48) ======================= q-point: ( 0.29 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( 9.982 4.842 0.000) 11.094 1.070 ( 18.386 -1.830 0.000) 18.477 1.327 ( 10.554 6.727 0.000) 12.515 1.419 ( 5.809 1.414 0.000) 5.979 1.520 ( 7.742 2.936 0.000) 8.280 1.688 ( 2.207 -4.483 0.000) 4.997 1.746 ( 0.478 1.404 0.000) 1.483 2.006 ( -0.898 -7.746 0.000) 7.798 2.012 ( -10.632 -19.648 0.000) 22.340 2.120 ( 17.739 17.277 0.000) 24.762 2.266 ( -8.333 -0.437 0.000) 8.344 2.376 ( -2.225 -11.232 0.000) 11.450 2.441 ( -3.444 -1.986 0.000) 3.975 2.484 ( 20.103 4.245 0.000) 20.547 2.601 ( 21.254 -0.491 0.000) 21.260 2.652 ( 2.067 6.182 0.000) 6.518 2.978 ( -9.894 19.948 0.000) 22.267 3.005 ( -6.354 14.529 0.000) 15.857 3.351 ( 11.672 -9.108 0.000) 14.805 3.387 ( 2.332 7.036 0.000) 7.412 3.512 ( 8.664 -2.342 0.000) 8.975 3.663 ( 8.033 -13.495 0.000) 15.706 3.886 ( 13.494 -1.313 0.000) 13.558 3.903 ( -7.628 -1.249 0.000) 7.729 3.967 ( -3.053 -2.661 0.000) 4.050 4.013 ( -2.998 10.234 0.000) 10.664 4.073 ( -2.234 -1.415 0.000) 2.644 4.093 ( -5.493 -6.102 0.000) 8.210 4.251 ( -3.232 -2.228 0.000) 3.925 4.379 ( -5.853 6.377 0.000) 8.656 4.417 ( 16.671 2.341 0.000) 16.835 4.660 ( 1.419 -4.689 0.000) 4.899 4.683 ( -5.452 -1.175 0.000) 5.578 4.766 ( 3.934 -0.314 0.000) 3.946 4.792 ( 13.172 1.457 0.000) 13.253 4.885 ( 5.112 -1.137 0.000) 5.237 5.075 ( 6.728 7.366 0.000) 9.977 5.160 ( 2.586 5.307 0.000) 5.904 5.199 ( 16.045 0.478 0.000) 16.052 5.432 ( 7.123 -1.300 0.000) 7.241 5.475 ( 4.558 6.212 0.000) 7.705 5.706 ( -6.064 6.177 0.000) 8.656 5.879 ( 2.685 0.975 0.000) 2.857 5.902 ( 2.583 -0.080 0.000) 2.584 6.144 ( 5.334 -3.873 0.000) 6.592 6.221 ( -6.950 -6.509 0.000) 9.522 6.253 ( -0.423 -5.739 0.000) 5.755 6.321 ( -11.841 -4.865 0.000) 12.801 8.117 ( 3.630 22.537 0.000) 22.828 8.120 ( 1.820 20.253 0.000) 20.334 8.313 ( 20.896 0.426 0.000) 20.900 8.360 ( 19.447 0.623 0.000) 19.457 8.546 ( 18.747 4.258 0.000) 19.225 8.791 ( 27.821 -6.348 0.000) 28.536 9.633 ( -11.397 -2.345 0.000) 11.635 9.642 ( -14.043 -1.771 0.000) 14.154 9.680 ( -16.443 0.282 0.000) 16.446 9.748 ( -2.570 -8.476 0.000) 8.858 9.966 ( 0.342 -7.099 0.000) 7.107 10.247 ( -12.438 -18.221 0.000) 22.062 ======================= Grid point 10 (8/48) ======================= q-point: ( 0.43 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( 8.780 -0.978 0.000) 8.834 1.385 ( -3.075 -4.457 0.000) 5.414 1.440 ( 12.652 -11.281 0.000) 16.951 1.567 ( 10.988 0.154 0.000) 10.989 1.651 ( 4.582 1.295 0.000) 4.761 1.700 ( -2.430 -6.760 0.000) 7.183 1.715 ( -2.384 -4.695 0.000) 5.266 1.761 ( -12.847 -13.596 0.000) 18.706 1.989 ( 1.411 0.762 0.000) 1.603 2.094 ( -7.905 1.283 0.000) 8.008 2.320 ( 2.431 -8.815 0.000) 9.144 2.374 ( -3.033 -6.120 0.000) 6.830 2.492 ( 12.554 21.976 0.000) 25.309 2.698 ( -2.551 17.864 0.000) 18.045 2.788 ( -4.271 15.467 0.000) 16.046 2.834 ( 0.759 11.233 0.000) 11.259 2.971 ( 15.028 5.632 0.000) 16.049 3.154 ( 29.806 -0.673 0.000) 29.813 3.309 ( -12.087 3.860 0.000) 12.688 3.568 ( 7.410 -10.288 0.000) 12.678 3.646 ( 3.093 -6.525 0.000) 7.221 3.718 ( -20.012 -3.802 0.000) 20.370 3.789 ( -3.788 6.781 0.000) 7.767 3.820 ( 3.722 -9.816 0.000) 10.498 3.890 ( -3.484 3.799 0.000) 5.155 3.933 ( -2.454 -6.744 0.000) 7.177 4.043 ( 2.231 2.929 0.000) 3.682 4.183 ( 13.927 -0.662 0.000) 13.943 4.186 ( -9.420 3.771 0.000) 10.147 4.387 ( 5.715 -4.899 0.000) 7.527 4.476 ( -10.473 -1.319 0.000) 10.556 4.560 ( -6.364 -7.172 0.000) 9.589 4.799 ( 14.958 4.791 0.000) 15.707 4.896 ( 5.950 2.171 0.000) 6.334 4.932 ( 0.300 0.547 0.000) 0.624 5.002 ( -0.145 0.505 0.000) 0.525 5.204 ( 4.960 9.599 0.000) 10.805 5.212 ( 3.428 9.041 0.000) 9.669 5.466 ( 6.927 -2.337 0.000) 7.311 5.538 ( -1.558 0.259 0.000) 1.579 5.576 ( 6.820 1.726 0.000) 7.035 5.616 ( 1.985 2.047 0.000) 2.851 5.907 ( -0.197 -2.477 0.000) 2.485 5.933 ( -0.589 -0.585 0.000) 0.831 6.047 ( -5.140 -1.070 0.000) 5.250 6.079 ( -9.602 -2.910 0.000) 10.033 6.247 ( 4.039 -5.891 0.000) 7.142 6.288 ( 0.126 -6.091 0.000) 6.093 8.144 ( 0.797 21.863 0.000) 21.878 8.150 ( 0.371 23.393 0.000) 23.396 8.773 ( 23.690 -0.055 0.000) 23.690 8.802 ( 23.133 -0.076 0.000) 23.134 8.943 ( 19.186 3.769 0.000) 19.553 9.180 ( -7.138 -2.672 0.000) 7.621 9.280 ( -20.898 -0.073 0.000) 20.898 9.338 ( -16.962 3.035 0.000) 17.232 9.433 ( 8.084 -4.910 0.000) 9.458 9.679 ( -7.060 -8.664 0.000) 11.177 9.945 ( -0.356 -12.527 0.000) 12.532 10.027 ( -8.312 -16.791 0.000) 18.736 ======================= Grid point 14 (9/48) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 0.000 15.434 0.000) 15.434 1.100 ( 0.000 21.467 0.000) 21.467 1.177 ( 0.000 -1.269 0.000) 1.269 1.304 ( 0.000 8.304 0.000) 8.304 1.374 ( 0.000 1.406 0.000) 1.406 1.530 ( 0.000 2.539 0.000) 2.539 1.607 ( 0.000 -15.663 0.000) 15.663 1.822 ( 0.000 6.020 0.000) 6.020 1.833 ( 0.000 -20.255 0.000) 20.255 1.950 ( 0.000 43.397 0.000) 43.397 2.042 ( 0.000 -14.697 0.000) 14.697 2.352 ( 0.000 3.978 0.000) 3.978 2.449 ( 0.000 -4.920 0.000) 4.920 2.467 ( 0.000 2.241 0.000) 2.241 2.516 ( 0.000 0.380 0.000) 0.380 2.694 ( 0.000 0.819 0.000) 0.819 2.738 ( 0.000 -34.328 0.000) 34.328 2.815 ( 0.000 -7.659 0.000) 7.659 3.322 ( 0.000 1.291 0.000) 1.291 3.352 ( 0.000 -1.671 0.000) 1.671 3.425 ( 0.000 10.905 0.000) 10.905 3.654 ( 0.000 -11.459 0.000) 11.459 3.659 ( 0.000 15.558 0.000) 15.558 3.738 ( 0.000 15.796 0.000) 15.796 3.879 ( 0.000 12.696 0.000) 12.696 3.919 ( 0.000 -10.085 0.000) 10.085 4.000 ( 0.000 -10.529 0.000) 10.529 4.168 ( 0.000 -14.642 0.000) 14.642 4.265 ( 0.000 5.908 0.000) 5.908 4.388 ( 0.000 -5.810 0.000) 5.810 4.477 ( 0.000 8.200 0.000) 8.200 4.551 ( 0.000 3.325 0.000) 3.325 4.610 ( 0.000 5.797 0.000) 5.797 4.687 ( 0.000 -0.918 0.000) 0.918 4.717 ( 0.000 -4.586 0.000) 4.586 4.762 ( 0.000 -6.043 0.000) 6.043 4.831 ( 0.000 6.840 0.000) 6.840 4.926 ( 0.000 -2.311 0.000) 2.311 5.181 ( 0.000 2.922 0.000) 2.922 5.227 ( 0.000 -1.457 0.000) 1.457 5.767 ( 0.000 0.255 0.000) 0.255 5.790 ( 0.000 -1.767 0.000) 1.767 5.855 ( 0.000 11.670 0.000) 11.670 5.879 ( 0.000 12.248 0.000) 12.248 5.952 ( 0.000 -4.301 0.000) 4.301 6.245 ( 0.000 9.534 0.000) 9.534 6.270 ( 0.000 -18.896 0.000) 18.896 6.438 ( 0.000 -9.086 0.000) 9.086 7.839 ( 0.000 1.002 0.000) 1.002 7.855 ( 0.000 -0.314 0.000) 0.314 7.855 ( 0.000 1.060 0.000) 1.060 7.878 ( 0.000 -1.032 0.000) 1.032 8.670 ( 0.000 32.434 0.000) 32.434 9.020 ( 0.000 38.678 0.000) 38.678 9.313 ( 0.000 -29.744 0.000) 29.744 9.707 ( 0.000 -23.670 0.000) 23.670 9.859 ( 0.000 0.643 0.000) 0.643 9.887 ( 0.000 -1.833 0.000) 1.833 10.049 ( 0.000 1.676 0.000) 1.676 10.167 ( 0.000 -14.010 0.000) 14.010 ======================= Grid point 15 (10/48) ======================= q-point: ( 0.14 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 3.428 17.803 0.000) 18.130 1.144 ( 5.354 19.794 0.000) 20.505 1.312 ( 11.422 -1.297 0.000) 11.495 1.339 ( 3.690 4.831 0.000) 6.079 1.409 ( 3.214 2.120 0.000) 3.850 1.516 ( -1.026 0.173 0.000) 1.041 1.648 ( 0.281 -18.714 0.000) 18.716 1.793 ( -3.661 -17.826 0.000) 18.198 1.855 ( 2.980 6.305 0.000) 6.974 2.058 ( 2.639 -9.508 0.000) 9.867 2.132 ( 16.989 21.112 0.000) 27.099 2.349 ( -0.547 -2.986 0.000) 3.036 2.409 ( -4.826 2.260 0.000) 5.329 2.451 ( 8.810 12.005 0.000) 14.891 2.479 ( -4.459 -3.514 0.000) 5.677 2.719 ( 3.761 7.156 0.000) 8.084 2.904 ( 7.613 -9.986 0.000) 12.557 2.937 ( 13.635 -27.528 0.000) 30.720 3.350 ( -0.325 1.885 0.000) 1.912 3.368 ( 3.942 -0.167 0.000) 3.946 3.464 ( 2.449 11.510 0.000) 11.767 3.577 ( -5.167 11.715 0.000) 12.804 3.730 ( 5.066 -7.671 0.000) 9.193 3.765 ( 2.947 10.165 0.000) 10.583 3.875 ( -3.135 -10.336 0.000) 10.801 3.976 ( -2.341 -10.068 0.000) 10.337 4.073 ( 17.221 10.898 0.000) 20.379 4.233 ( -4.958 5.197 0.000) 7.182 4.277 ( 8.544 -8.358 0.000) 11.953 4.339 ( -5.605 -5.032 0.000) 7.533 4.535 ( -3.088 6.404 0.000) 7.110 4.548 ( 6.390 7.299 0.000) 9.701 4.597 ( 3.657 4.814 0.000) 6.045 4.680 ( -2.682 -6.809 0.000) 7.319 4.715 ( 4.324 -2.974 0.000) 5.248 4.748 ( -1.970 -5.208 0.000) 5.568 4.969 ( 10.755 3.761 0.000) 11.393 5.009 ( 7.139 0.090 0.000) 7.139 5.200 ( 2.342 4.171 0.000) 4.784 5.271 ( 4.105 -2.679 0.000) 4.902 5.762 ( -5.795 15.998 0.000) 17.015 5.801 ( 3.103 1.185 0.000) 3.322 5.832 ( 3.657 -1.633 0.000) 4.005 5.881 ( 0.702 2.706 0.000) 2.796 6.039 ( 4.978 -2.504 0.000) 5.572 6.187 ( -5.184 8.347 0.000) 9.826 6.200 ( -5.597 -15.156 0.000) 16.156 6.370 ( -6.601 -8.874 0.000) 11.060 7.982 ( 12.214 0.976 0.000) 12.253 8.001 ( 11.890 -0.841 0.000) 11.919 8.046 ( 17.424 1.450 0.000) 17.485 8.073 ( 21.025 -1.800 0.000) 21.102 8.672 ( 0.251 31.854 0.000) 31.855 8.997 ( -1.866 37.176 0.000) 37.223 9.303 ( -0.927 -29.110 0.000) 29.125 9.661 ( -4.462 -22.375 0.000) 22.815 9.854 ( -3.300 0.122 0.000) 3.303 9.867 ( 0.120 -1.342 0.000) 1.348 9.956 ( -9.175 1.555 0.000) 9.305 10.070 ( -9.455 -14.086 0.000) 16.965 ======================= Grid point 16 (11/48) ======================= q-point: ( 0.29 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 1.790 13.006 0.000) 13.129 1.202 ( 2.060 11.500 0.000) 11.683 1.430 ( -0.829 -3.224 0.000) 3.329 1.481 ( 0.894 -12.859 0.000) 12.890 1.506 ( 2.294 7.811 0.000) 8.141 1.532 ( 8.749 -0.765 0.000) 8.782 1.591 ( 0.132 -10.681 0.000) 10.682 1.708 ( -3.893 -10.847 0.000) 11.524 1.936 ( 4.716 3.197 0.000) 5.698 2.086 ( 0.829 -10.920 0.000) 10.952 2.290 ( -6.721 2.832 0.000) 7.293 2.367 ( -5.783 -4.472 0.000) 7.311 2.561 ( 19.092 2.623 0.000) 19.271 2.587 ( 23.761 0.597 0.000) 23.769 2.697 ( 16.526 27.434 0.000) 32.027 2.837 ( 7.243 11.573 0.000) 13.653 3.083 ( 9.154 -11.785 0.000) 14.923 3.201 ( 10.191 -12.491 0.000) 16.121 3.315 ( -1.162 0.229 0.000) 1.184 3.389 ( -8.020 14.941 0.000) 16.957 3.464 ( 4.053 -6.524 0.000) 7.681 3.534 ( -2.836 4.267 0.000) 5.123 3.797 ( 1.415 -5.269 0.000) 5.455 3.862 ( 0.432 -8.170 0.000) 8.181 3.880 ( 8.489 1.038 0.000) 8.552 3.937 ( -0.033 -4.769 0.000) 4.769 4.080 ( -9.348 4.127 0.000) 10.218 4.177 ( -7.878 -4.765 0.000) 9.207 4.299 ( -3.565 10.262 0.000) 10.864 4.422 ( 8.157 -2.366 0.000) 8.493 4.516 ( -6.334 6.652 0.000) 9.185 4.624 ( 9.837 1.585 0.000) 9.964 4.628 ( -7.489 -4.329 0.000) 8.651 4.708 ( 9.768 -5.124 0.000) 11.030 4.825 ( 11.369 1.728 0.000) 11.499 4.859 ( 8.133 -1.523 0.000) 8.275 5.184 ( 9.802 3.399 0.000) 10.375 5.213 ( 12.825 0.226 0.000) 12.827 5.280 ( 5.095 6.050 0.000) 7.909 5.382 ( 6.554 -3.868 0.000) 7.610 5.672 ( -3.155 12.279 0.000) 12.678 5.845 ( -1.550 5.980 0.000) 6.178 5.871 ( -2.529 -4.521 0.000) 5.180 5.903 ( 2.771 -0.320 0.000) 2.790 6.092 ( -1.792 0.580 0.000) 1.883 6.095 ( -1.961 -3.406 0.000) 3.931 6.133 ( 2.233 -5.257 0.000) 5.711 6.191 ( -10.242 -7.369 0.000) 12.618 8.320 ( 20.507 0.688 0.000) 20.519 8.330 ( 19.872 -0.107 0.000) 19.872 8.456 ( 20.201 8.354 0.000) 21.860 8.577 ( 25.974 -4.715 0.000) 26.399 8.685 ( 1.328 30.308 0.000) 30.337 8.978 ( 1.785 29.086 0.000) 29.141 9.285 ( -0.657 -27.266 0.000) 27.274 9.533 ( -8.394 -15.642 0.000) 17.751 9.690 ( -16.731 1.230 0.000) 16.776 9.740 ( -8.197 3.850 0.000) 9.056 9.812 ( -14.828 -17.347 0.000) 22.821 9.837 ( -4.007 -5.666 0.000) 6.940 ======================= Grid point 17 (12/48) ======================= q-point: ( 0.43 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( 2.263 4.034 0.000) 4.625 1.271 ( 5.079 -1.695 0.000) 5.354 1.320 ( -5.273 -4.917 0.000) 7.210 1.405 ( -6.347 -12.667 0.000) 14.168 1.598 ( 4.341 2.379 0.000) 4.950 1.639 ( 1.954 -1.466 0.000) 2.443 1.645 ( 1.248 -1.513 0.000) 1.962 1.665 ( -0.741 -3.913 0.000) 3.982 2.033 ( 5.163 3.840 0.000) 6.434 2.144 ( 4.887 -7.379 0.000) 8.850 2.153 ( -6.586 4.288 0.000) 7.859 2.253 ( -5.579 -5.653 0.000) 7.942 2.916 ( 12.976 13.761 0.000) 18.914 2.977 ( 18.570 3.095 0.000) 18.827 2.992 ( 7.623 14.045 0.000) 15.980 3.142 ( -8.045 12.630 0.000) 14.975 3.171 ( -3.041 12.892 0.000) 13.246 3.191 ( 24.954 9.048 0.000) 26.544 3.322 ( 5.687 -10.440 0.000) 11.888 3.362 ( -13.371 -0.756 0.000) 13.393 3.433 ( -0.800 -13.023 0.000) 13.048 3.528 ( 9.217 -18.196 0.000) 20.397 3.669 ( -19.149 -0.509 0.000) 19.155 3.754 ( -9.718 -8.882 0.000) 13.165 3.967 ( 2.653 9.755 0.000) 10.109 4.000 ( 3.602 4.806 0.000) 6.005 4.064 ( 7.736 -1.521 0.000) 7.884 4.152 ( 1.176 -7.574 0.000) 7.665 4.240 ( 1.966 6.893 0.000) 7.168 4.365 ( -6.504 3.022 0.000) 7.172 4.402 ( -4.461 -8.331 0.000) 9.450 4.432 ( -10.295 -2.985 0.000) 10.719 4.878 ( 9.945 3.131 0.000) 10.426 4.924 ( 8.616 -0.709 0.000) 8.645 4.957 ( 1.573 1.941 0.000) 2.498 4.998 ( 2.535 -1.548 0.000) 2.970 5.373 ( 7.132 6.547 0.000) 9.681 5.382 ( 4.346 7.802 0.000) 8.931 5.450 ( 8.969 -1.016 0.000) 9.026 5.507 ( 4.208 -4.191 0.000) 5.939 5.637 ( 0.741 5.932 0.000) 5.978 5.719 ( -7.704 7.957 0.000) 11.075 5.797 ( -2.800 -8.144 0.000) 8.612 5.874 ( -7.622 -6.182 0.000) 9.814 6.051 ( -0.823 1.418 0.000) 1.640 6.067 ( -0.985 3.221 0.000) 3.368 6.126 ( 2.940 -5.465 0.000) 6.205 6.162 ( -0.190 -5.906 0.000) 5.909 8.666 ( 5.391 23.593 0.000) 24.201 8.691 ( 2.367 26.324 0.000) 26.430 8.772 ( 22.908 -0.177 0.000) 22.909 8.822 ( 19.365 6.497 0.000) 20.426 9.010 ( 14.931 -3.698 0.000) 15.382 9.138 ( 3.335 5.298 0.000) 6.260 9.264 ( -2.858 -19.858 0.000) 20.063 9.274 ( -18.311 -1.039 0.000) 18.341 9.358 ( -5.675 -1.178 0.000) 5.796 9.530 ( -11.679 2.731 0.000) 11.994 9.586 ( -4.241 -24.383 0.000) 24.749 9.687 ( -10.198 -11.006 0.000) 15.005 ======================= Grid point 35 (13/48) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 0.000 0.000 25.760) 25.760 0.576 ( 0.000 0.000 27.626) 27.626 0.994 ( 0.000 0.000 46.307) 46.307 1.174 ( 0.000 0.000 5.539) 5.539 1.236 ( 0.000 0.000 4.279) 4.279 1.373 ( 0.000 0.000 7.623) 7.623 1.760 ( 0.000 0.000 -3.521) 3.521 1.812 ( 0.000 0.000 16.538) 16.538 1.827 ( 0.000 0.000 2.501) 2.501 2.197 ( 0.000 0.000 1.156) 1.156 2.368 ( 0.000 0.000 -12.620) 12.620 2.389 ( 0.000 0.000 1.696) 1.696 2.573 ( 0.000 0.000 -22.363) 22.363 2.609 ( 0.000 0.000 -0.695) 0.695 2.652 ( 0.000 0.000 -9.524) 9.524 2.793 ( 0.000 0.000 -2.978) 2.978 2.819 ( 0.000 0.000 0.213) 0.213 3.006 ( 0.000 0.000 -1.740) 1.740 3.079 ( 0.000 0.000 4.328) 4.328 3.222 ( 0.000 0.000 2.743) 2.743 3.354 ( 0.000 0.000 5.709) 5.709 3.426 ( 0.000 0.000 11.957) 11.957 3.542 ( 0.000 0.000 10.899) 10.899 3.551 ( 0.000 0.000 2.713) 2.713 3.899 ( 0.000 0.000 13.193) 13.193 4.036 ( 0.000 0.000 4.259) 4.259 4.084 ( 0.000 0.000 2.007) 2.007 4.202 ( 0.000 0.000 0.345) 0.345 4.206 ( 0.000 0.000 -8.150) 8.150 4.233 ( 0.000 0.000 -1.244) 1.244 4.484 ( 0.000 0.000 -4.990) 4.990 4.533 ( 0.000 0.000 -6.108) 6.108 4.539 ( 0.000 0.000 -0.341) 0.341 4.719 ( 0.000 0.000 3.493) 3.493 4.751 ( 0.000 0.000 13.771) 13.771 4.782 ( 0.000 0.000 -2.931) 2.931 4.825 ( 0.000 0.000 -3.894) 3.894 4.903 ( 0.000 0.000 3.823) 3.823 5.163 ( 0.000 0.000 8.139) 8.139 5.189 ( 0.000 0.000 8.783) 8.783 5.271 ( 0.000 0.000 3.626) 3.626 5.769 ( 0.000 0.000 -6.664) 6.664 5.854 ( 0.000 0.000 6.673) 6.673 5.904 ( 0.000 0.000 2.033) 2.033 6.280 ( 0.000 0.000 11.825) 11.825 6.403 ( 0.000 0.000 6.309) 6.309 6.565 ( 0.000 0.000 -10.789) 10.789 6.570 ( 0.000 0.000 -6.717) 6.717 7.759 ( 0.000 0.000 4.553) 4.553 7.885 ( 0.000 0.000 1.214) 1.214 7.938 ( 0.000 0.000 11.878) 11.878 8.088 ( 0.000 0.000 15.650) 15.650 8.125 ( 0.000 0.000 7.553) 7.553 8.426 ( 0.000 0.000 20.544) 20.544 9.734 ( 0.000 0.000 -7.399) 7.399 9.850 ( 0.000 0.000 -8.605) 8.605 9.942 ( 0.000 0.000 -7.993) 7.993 9.991 ( 0.000 0.000 3.913) 3.913 10.015 ( 0.000 0.000 -1.826) 1.826 10.668 ( 0.000 0.000 -9.874) 9.874 ======================= Grid point 36 (14/48) ======================= q-point: ( 0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 15.355 0.000 15.948) 22.139 0.818 ( 19.923 0.000 17.069) 26.235 1.126 ( 2.139 0.000 8.301) 8.572 1.240 ( 10.093 0.000 11.369) 15.203 1.427 ( 5.616 0.000 9.076) 10.674 1.432 ( 22.411 0.000 22.178) 31.529 1.813 ( 5.710 0.000 -0.955) 5.790 1.833 ( 2.251 0.000 15.025) 15.193 2.015 ( 16.325 0.000 2.133) 16.464 2.152 ( -13.300 0.000 -13.094) 18.664 2.276 ( 7.478 0.000 -0.838) 7.525 2.399 ( 0.730 0.000 2.912) 3.002 2.508 ( -4.671 0.000 -3.202) 5.663 2.567 ( -7.457 0.000 -9.755) 12.279 2.649 ( 0.565 0.000 -11.041) 11.056 2.717 ( -7.436 0.000 3.683) 8.298 2.752 ( -3.594 0.000 -0.060) 3.594 3.021 ( -3.631 0.000 0.609) 3.681 3.069 ( 1.557 0.000 -4.106) 4.391 3.239 ( 1.963 0.000 1.173) 2.287 3.426 ( 6.985 0.000 6.297) 9.405 3.580 ( 11.254 0.000 4.603) 12.159 3.602 ( 7.983 0.000 0.735) 8.017 3.878 ( -2.346 0.000 6.606) 7.010 3.917 ( 9.861 0.000 -0.123) 9.862 4.079 ( 2.450 0.000 -1.265) 2.758 4.092 ( 15.416 0.000 -5.114) 16.242 4.130 ( -4.728 0.000 3.193) 5.705 4.187 ( -0.550 0.000 -3.673) 3.714 4.359 ( 4.383 0.000 0.682) 4.436 4.451 ( -1.081 0.000 0.358) 1.139 4.453 ( -4.006 0.000 -0.769) 4.079 4.643 ( 5.163 0.000 1.183) 5.297 4.769 ( 3.849 0.000 2.188) 4.428 4.795 ( 3.566 0.000 -2.705) 4.476 4.811 ( -1.554 0.000 -3.761) 4.070 4.903 ( -1.612 0.000 2.257) 2.773 4.928 ( 13.878 0.000 8.177) 16.108 5.146 ( -1.845 0.000 6.107) 6.379 5.271 ( 8.502 0.000 3.996) 9.394 5.352 ( 5.657 0.000 4.289) 7.099 5.701 ( -6.414 0.000 -8.099) 10.331 5.878 ( 2.032 0.000 6.158) 6.485 5.909 ( 1.562 0.000 4.909) 5.151 6.293 ( 1.804 0.000 14.140) 14.255 6.399 ( 0.790 0.000 11.563) 11.590 6.478 ( -8.211 0.000 -7.277) 10.971 6.505 ( -6.311 0.000 -6.125) 8.795 7.760 ( 1.394 0.000 1.111) 1.782 7.855 ( 1.886 0.000 0.856) 2.071 7.892 ( 0.664 0.000 1.104) 1.288 8.015 ( 1.134 0.000 1.307) 1.731 8.427 ( 19.478 0.000 18.685) 26.991 8.739 ( 23.217 0.000 24.076) 33.447 9.620 ( -9.639 0.000 -12.919) 16.119 9.645 ( -15.434 0.000 -15.500) 21.873 9.970 ( -1.851 0.000 0.284) 1.872 9.979 ( -0.884 0.000 -0.606) 1.072 10.100 ( 6.253 0.000 7.017) 9.399 10.581 ( -8.124 0.000 -8.686) 11.893 ======================= Grid point 37 (15/48) ======================= q-point: ( 0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 14.735 0.000 7.173) 16.388 1.167 ( 5.209 0.000 -3.529) 6.292 1.258 ( 22.161 0.000 6.916) 23.215 1.460 ( 8.766 0.000 5.976) 10.610 1.582 ( 8.926 0.000 10.944) 14.123 1.809 ( 3.289 0.000 6.072) 6.906 1.873 ( 1.096 0.000 13.988) 14.031 1.917 ( -5.398 0.000 -9.721) 11.119 2.031 ( 15.918 0.000 16.625) 23.016 2.329 ( -10.732 0.000 -2.863) 11.107 2.357 ( -7.215 0.000 -12.179) 14.155 2.405 ( 18.282 0.000 0.165) 18.283 2.466 ( 2.368 0.000 -1.189) 2.650 2.498 ( -3.752 0.000 7.127) 8.054 2.604 ( 14.991 0.000 1.483) 15.064 2.635 ( -0.727 0.000 -0.373) 0.817 2.680 ( -2.008 0.000 3.328) 3.887 2.888 ( -7.417 0.000 6.811) 10.070 3.209 ( 10.057 0.000 -16.232) 19.095 3.297 ( 2.819 0.000 -0.431) 2.851 3.599 ( 9.069 0.000 6.298) 11.041 3.692 ( -1.819 0.000 -8.259) 8.456 3.754 ( -5.055 0.000 -9.444) 10.712 3.819 ( 10.026 0.000 -4.725) 11.084 3.942 ( -8.714 0.000 -1.485) 8.839 4.100 ( 8.364 0.000 12.309) 14.882 4.196 ( -14.068 0.000 -1.211) 14.120 4.201 ( 2.694 0.000 -2.577) 3.728 4.273 ( 7.932 0.000 2.350) 8.273 4.320 ( 3.076 0.000 6.584) 7.267 4.488 ( 8.358 0.000 6.424) 10.542 4.611 ( 6.556 0.000 -4.314) 7.848 4.715 ( 6.188 0.000 -2.180) 6.560 4.753 ( -4.206 0.000 -2.607) 4.948 4.809 ( 0.733 0.000 3.363) 3.442 4.895 ( 6.752 0.000 -3.628) 7.665 4.922 ( 3.700 0.000 1.910) 4.164 5.123 ( -0.805 0.000 1.789) 1.962 5.243 ( 15.882 0.000 5.029) 16.659 5.411 ( 3.964 0.000 -2.018) 4.448 5.474 ( 6.522 0.000 2.850) 7.117 5.552 ( -7.054 0.000 -9.100) 11.514 5.927 ( 2.789 0.000 5.234) 5.931 5.961 ( 2.689 0.000 5.382) 6.016 6.267 ( -11.647 0.000 -2.844) 11.989 6.327 ( -10.952 0.000 -4.256) 11.749 6.359 ( 4.295 0.000 13.827) 14.479 6.435 ( 2.197 0.000 10.305) 10.537 7.825 ( 4.050 0.000 -2.130) 4.576 7.908 ( 0.702 0.000 0.783) 1.052 8.061 ( 16.989 0.000 -14.460) 22.309 8.130 ( 10.458 0.000 -9.234) 13.951 8.846 ( 21.277 0.000 20.204) 29.341 9.236 ( 17.635 0.000 20.122) 26.756 9.278 ( -20.302 0.000 -21.060) 29.252 9.379 ( -7.499 0.000 -14.006) 15.888 9.879 ( -8.934 0.000 6.958) 11.323 9.941 ( -0.630 0.000 1.309) 1.453 10.202 ( 2.668 0.000 12.524) 12.805 10.374 ( -11.385 0.000 -5.694) 12.730 ======================= Grid point 38 (16/48) ======================= q-point: ( 0.43 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 8.748 0.000 -0.522) 8.763 1.419 ( 11.302 0.000 -5.965) 12.780 1.467 ( -4.234 0.000 1.468) 4.481 1.677 ( 18.365 0.000 1.279) 18.409 1.689 ( -9.383 0.000 -3.927) 10.171 1.757 ( 8.410 0.000 11.553) 14.290 1.855 ( -3.120 0.000 12.470) 12.855 1.984 ( 8.013 0.000 1.032) 8.080 2.050 ( -15.868 0.000 -2.526) 16.067 2.182 ( -9.461 0.000 0.021) 9.461 2.274 ( 6.422 0.000 10.112) 11.979 2.363 ( -3.947 0.000 8.023) 8.942 2.499 ( 2.689 0.000 3.113) 4.113 2.556 ( -2.500 0.000 3.643) 4.418 2.651 ( 2.442 0.000 3.014) 3.879 2.739 ( -6.011 0.000 6.262) 8.680 2.913 ( 20.452 0.000 -0.246) 20.454 3.151 ( 29.390 0.000 -0.982) 29.406 3.254 ( -10.381 0.000 -0.599) 10.398 3.411 ( 8.622 0.000 -18.044) 19.998 3.620 ( -7.368 0.000 -15.883) 17.509 3.623 ( -0.522 0.000 -6.768) 6.788 3.677 ( -2.993 0.000 -0.566) 3.046 3.736 ( -21.624 0.000 -1.567) 21.680 3.917 ( 7.910 0.000 0.134) 7.912 4.109 ( -8.955 0.000 -0.954) 9.006 4.135 ( 10.853 0.000 3.712) 11.470 4.268 ( 7.884 0.000 9.962) 12.705 4.303 ( -3.864 0.000 12.383) 12.971 4.455 ( 9.107 0.000 0.158) 9.108 4.472 ( -11.456 0.000 -0.648) 11.475 4.620 ( -6.391 0.000 -1.477) 6.560 4.797 ( 15.048 0.000 3.629) 15.479 4.866 ( 4.427 0.000 -2.805) 5.241 4.912 ( 1.646 0.000 -3.682) 4.033 5.005 ( 5.323 0.000 -1.747) 5.602 5.015 ( 4.130 0.000 -4.362) 6.007 5.043 ( -8.068 0.000 0.956) 8.125 5.417 ( -0.519 0.000 -8.579) 8.595 5.460 ( -3.129 0.000 -7.893) 8.490 5.540 ( 11.690 0.000 1.231) 11.755 5.605 ( 4.861 0.000 0.860) 4.936 5.978 ( 1.938 0.000 4.771) 5.149 5.995 ( 0.401 0.000 5.052) 5.068 6.059 ( -6.973 0.000 -0.792) 7.018 6.098 ( -9.913 0.000 -1.449) 10.018 6.439 ( 2.991 0.000 10.650) 11.062 6.465 ( 0.350 0.000 9.197) 9.204 7.890 ( 2.133 0.000 -0.467) 2.183 7.913 ( -0.322 0.000 0.407) 0.520 8.429 ( 18.504 0.000 -19.263) 26.711 8.480 ( 23.203 0.000 -20.592) 31.023 8.841 ( -21.461 0.000 -22.515) 31.105 8.947 ( -22.069 0.000 -20.981) 30.450 9.272 ( 19.552 0.000 17.628) 26.326 9.630 ( -15.458 0.000 13.331) 20.412 9.751 ( 18.556 0.000 19.157) 26.671 9.942 ( -0.831 0.000 5.966) 6.024 10.171 ( -6.247 0.000 3.674) 7.248 10.182 ( -4.598 0.000 7.812) 9.064 ======================= Grid point 42 (17/48) ======================= q-point: ( 0.00 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 0.000 18.102 15.366) 23.745 0.791 ( 0.000 19.361 15.038) 24.515 1.192 ( 0.000 1.843 3.159) 3.657 1.254 ( 0.000 7.916 5.619) 9.707 1.361 ( 0.000 -0.753 8.146) 8.180 1.417 ( 0.000 31.298 32.433) 45.072 1.719 ( 0.000 -2.612 -3.889) 4.685 1.780 ( 0.000 -3.975 15.244) 15.754 1.841 ( 0.000 -5.631 -0.920) 5.706 2.166 ( 0.000 -4.401 -4.488) 6.286 2.234 ( 0.000 -16.732 -4.376) 17.295 2.350 ( 0.000 -12.223 -9.518) 15.491 2.413 ( 0.000 -6.379 -5.307) 8.298 2.483 ( 0.000 2.752 2.423) 3.666 2.559 ( 0.000 -2.626 -13.897) 14.143 2.639 ( 0.000 -3.635 7.210) 8.074 3.023 ( 0.000 -4.082 7.558) 8.590 3.167 ( 0.000 15.303 -6.373) 16.578 3.250 ( 0.000 14.562 -1.514) 14.641 3.310 ( 0.000 7.893 2.461) 8.267 3.358 ( 0.000 0.418 5.500) 5.516 3.484 ( 0.000 -10.237 1.314) 10.321 3.541 ( 0.000 1.115 10.099) 10.160 3.774 ( 0.000 -5.019 9.339) 10.602 3.888 ( 0.000 10.749 -7.782) 13.270 3.988 ( 0.000 -3.537 10.378) 10.964 4.059 ( 0.000 -3.472 -0.126) 3.474 4.114 ( 0.000 3.959 -11.208) 11.887 4.277 ( 0.000 5.790 -9.217) 10.884 4.348 ( 0.000 1.440 5.717) 5.896 4.397 ( 0.000 -2.321 -1.601) 2.820 4.493 ( 0.000 -3.564 -4.763) 5.949 4.630 ( 0.000 -3.809 4.149) 5.632 4.716 ( 0.000 0.202 3.827) 3.832 4.755 ( 0.000 -2.697 -3.180) 4.170 4.787 ( 0.000 3.147 -4.639) 5.606 4.849 ( 0.000 7.160 11.817) 13.817 4.979 ( 0.000 3.098 4.683) 5.615 5.223 ( 0.000 3.545 7.037) 7.880 5.286 ( 0.000 1.158 4.416) 4.565 5.306 ( 0.000 13.208 -3.279) 13.609 5.809 ( 0.000 2.657 -0.652) 2.736 5.872 ( 0.000 1.864 6.483) 6.746 5.904 ( 0.000 1.005 -2.068) 2.299 6.172 ( 0.000 -11.230 15.920) 19.483 6.251 ( 0.000 -2.220 9.676) 9.927 6.470 ( 0.000 -9.291 -9.160) 13.048 6.518 ( 0.000 -5.067 -6.514) 8.252 7.928 ( 0.000 6.731 9.006) 11.244 7.943 ( 0.000 0.653 11.621) 11.639 8.071 ( 0.000 4.846 13.916) 14.736 8.127 ( 0.000 16.404 3.681) 16.812 8.158 ( 0.000 -2.644 22.682) 22.835 8.372 ( 0.000 17.137 5.722) 18.067 9.696 ( 0.000 -6.067 -5.533) 8.211 9.835 ( 0.000 -1.338 -8.491) 8.596 9.862 ( 0.000 -11.400 -3.667) 11.975 9.956 ( 0.000 -4.060 3.202) 5.171 9.962 ( 0.000 1.055 -7.004) 7.083 10.472 ( 0.000 -18.413 -9.425) 20.685 ======================= Grid point 43 (18/48) ======================= q-point: ( 0.14 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 11.146 12.783 15.251) 22.808 0.974 ( 13.356 14.892 13.213) 23.974 1.208 ( -1.296 7.859 2.782) 8.437 1.276 ( 8.552 3.444 3.954) 10.032 1.441 ( 8.254 0.231 8.347) 11.741 1.686 ( 14.875 16.830 17.329) 28.369 1.790 ( 4.024 -3.145 6.622) 8.362 1.816 ( 9.871 2.423 9.861) 14.161 1.936 ( 4.178 -10.044 -4.227) 11.670 2.165 ( -5.308 -11.429 -7.166) 14.497 2.178 ( -0.445 -7.552 -2.738) 8.045 2.241 ( 1.416 -1.873 -4.698) 5.252 2.414 ( 0.130 -8.837 -3.682) 9.574 2.509 ( 0.083 -1.318 3.474) 3.717 2.600 ( -2.136 -4.276 1.980) 5.174 2.660 ( 4.146 2.320 -0.982) 4.851 2.930 ( -6.955 2.530 -0.281) 7.406 3.021 ( -5.201 5.013 -11.063) 13.212 3.275 ( -0.338 13.119 2.698) 13.398 3.310 ( -0.694 9.113 1.345) 9.238 3.455 ( 6.978 3.431 6.966) 10.439 3.578 ( 8.078 -2.992 -0.960) 8.668 3.689 ( 9.267 -8.498 9.879) 15.991 3.827 ( 1.373 -1.722 -1.594) 2.719 3.894 ( 0.537 1.681 -2.702) 3.227 4.009 ( 3.227 -2.381 1.162) 4.175 4.120 ( 3.336 2.933 -5.510) 7.077 4.149 ( 5.910 0.760 5.148) 7.875 4.271 ( -1.024 3.953 -3.486) 5.369 4.354 ( 0.260 2.290 -2.194) 3.183 4.408 ( -1.509 -1.788 -2.941) 3.757 4.465 ( 3.268 -0.832 2.048) 3.945 4.614 ( -0.422 -6.128 0.585) 6.170 4.743 ( 0.341 1.474 -0.138) 1.519 4.789 ( 3.764 0.603 2.147) 4.375 4.824 ( 3.126 -1.739 -0.609) 3.628 4.979 ( 6.527 4.969 5.072) 9.645 4.989 ( 5.931 4.906 5.452) 9.432 5.190 ( -1.363 4.115 5.571) 7.059 5.341 ( 3.750 2.755 2.763) 5.412 5.370 ( 5.627 6.634 -0.086) 8.700 5.766 ( -5.312 5.947 -5.806) 9.864 5.888 ( 2.129 -0.001 5.939) 6.309 5.900 ( 0.930 0.357 3.890) 4.015 6.209 ( 2.934 -7.900 14.583) 16.843 6.282 ( 2.748 -5.076 9.069) 10.750 6.396 ( -6.936 -7.963 -5.885) 12.089 6.453 ( -6.252 -5.019 -5.912) 9.962 7.857 ( 0.870 0.973 1.419) 1.928 7.871 ( 1.210 2.719 0.070) 2.977 8.120 ( 0.878 21.181 1.137) 21.230 8.210 ( 3.896 20.025 5.168) 21.045 8.453 ( 18.602 3.877 17.578) 25.885 8.613 ( 24.693 -5.376 24.939) 35.505 9.595 ( -9.812 -3.363 -12.054) 15.902 9.644 ( -14.317 -0.335 -15.159) 20.854 9.815 ( -2.523 -14.295 -1.614) 14.606 9.993 ( -0.386 1.198 0.042) 1.259 10.053 ( 5.894 -4.821 7.031) 10.364 10.393 ( -7.371 -17.448 -7.777) 20.475 ======================= Grid point 44 (19/48) ======================= q-point: ( 0.29 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( 9.033 4.713 9.216) 13.738 1.194 ( 4.962 2.832 2.712) 6.324 1.328 ( 16.380 6.846 5.798) 18.676 1.485 ( 7.559 2.114 4.735) 9.167 1.611 ( 7.995 1.383 8.209) 11.542 1.753 ( -4.963 -7.250 -2.809) 9.224 1.834 ( 2.181 -4.191 12.396) 13.266 1.886 ( -3.112 -4.851 -4.912) 7.572 2.033 ( -3.583 -11.521 0.812) 12.092 2.169 ( 12.096 9.256 7.259) 16.873 2.303 ( 0.527 -8.031 -1.734) 8.233 2.390 ( 2.389 -7.497 3.133) 8.469 2.448 ( 3.338 -2.213 2.651) 4.802 2.555 ( 5.641 1.030 3.448) 6.691 2.588 ( 19.046 -0.210 -0.227) 19.049 2.716 ( -7.452 15.789 -5.705) 18.368 2.763 ( 3.121 12.372 1.289) 12.825 3.094 ( 8.528 -9.014 -15.911) 20.178 3.197 ( -5.763 18.160 7.659) 20.535 3.342 ( 2.071 2.641 -3.038) 4.526 3.591 ( 3.916 -0.237 4.393) 5.890 3.730 ( 2.064 -0.137 -4.454) 4.911 3.774 ( 2.939 -1.063 -6.442) 7.160 3.819 ( -3.369 4.236 -6.336) 8.332 3.916 ( 7.347 -12.639 8.436) 16.878 4.037 ( -3.955 6.458 -2.322) 7.921 4.138 ( -3.054 -4.838 3.007) 6.463 4.200 ( -3.100 -5.680 0.450) 6.486 4.302 ( 1.530 -3.033 6.020) 6.913 4.319 ( 0.813 8.455 -0.975) 8.550 4.498 ( 12.250 -0.628 4.537) 13.078 4.594 ( -0.924 -3.561 -5.358) 6.499 4.621 ( 2.131 -2.924 -4.106) 5.472 4.759 ( 6.420 1.772 0.449) 6.676 4.858 ( 3.839 2.050 4.639) 6.361 4.916 ( 4.690 0.382 2.918) 5.537 5.040 ( 4.761 8.827 -2.509) 10.338 5.182 ( 0.230 5.538 1.638) 5.780 5.252 ( 14.023 0.629 4.654) 14.788 5.424 ( 3.845 0.635 -0.736) 3.966 5.482 ( 4.935 2.460 0.633) 5.550 5.625 ( -7.424 6.980 -8.040) 12.980 5.932 ( 1.924 0.068 4.713) 5.091 5.947 ( 2.582 -1.329 4.204) 5.110 6.216 ( -9.530 -4.651 -1.131) 10.665 6.277 ( -5.626 -5.495 1.684) 8.042 6.282 ( -0.839 -5.682 7.220) 9.226 6.345 ( 2.629 -6.553 7.680) 10.433 7.976 ( 9.058 7.032 -9.046) 14.606 8.052 ( 15.756 -0.548 -13.824) 20.968 8.138 ( 0.845 21.301 0.449) 21.323 8.273 ( 4.649 19.074 -2.118) 19.746 8.873 ( 21.722 2.802 20.572) 30.048 9.150 ( 21.468 -6.705 21.756) 31.292 9.283 ( -18.344 -0.294 -19.213) 26.566 9.360 ( -11.300 -1.379 -16.300) 19.882 9.781 ( -0.796 -15.118 0.616) 15.152 9.910 ( -7.751 2.515 7.465) 11.051 10.123 ( -1.111 -11.477 6.272) 13.125 10.218 ( -7.851 -11.010 1.418) 13.596 ======================= Grid point 45 (20/48) ======================= q-point: ( 0.43 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 7.052 -0.693 1.229) 7.192 1.371 ( 7.925 -3.060 -2.609) 8.887 1.436 ( -4.332 -2.974 0.710) 5.302 1.616 ( -4.275 -5.870 -0.732) 7.298 1.666 ( 7.584 -2.352 6.180) 10.062 1.759 ( 3.347 -3.455 6.860) 8.379 1.820 ( 0.613 -3.785 10.089) 10.793 1.868 ( -1.206 -3.241 10.971) 11.503 2.037 ( 3.575 -0.505 3.961) 5.360 2.187 ( -8.575 -4.200 4.474) 10.544 2.325 ( 3.231 -6.999 2.662) 8.156 2.364 ( 1.345 -0.159 -3.227) 3.500 2.425 ( -0.903 1.544 1.331) 2.229 2.524 ( -7.914 15.616 -11.848) 21.139 2.866 ( 10.734 11.380 4.847) 16.377 2.921 ( 13.307 7.891 3.286) 15.816 3.066 ( -2.651 15.428 5.908) 16.732 3.150 ( 24.591 1.387 0.669) 24.640 3.288 ( 2.761 -5.399 -11.906) 13.361 3.300 ( -0.176 -1.930 -6.043) 6.346 3.501 ( -9.035 -7.212 -11.691) 16.442 3.691 ( -13.692 -0.147 -2.695) 13.955 3.734 ( -4.736 5.624 -4.380) 8.558 3.784 ( -1.999 7.157 -1.117) 7.515 3.968 ( 5.535 3.448 1.326) 6.654 4.049 ( 3.017 -7.523 8.497) 11.743 4.161 ( 9.610 -5.161 -0.594) 10.924 4.173 ( -2.750 -1.468 2.766) 4.168 4.235 ( -4.150 -2.595 7.482) 8.941 4.397 ( -6.131 -4.475 -1.054) 7.663 4.445 ( 2.509 -3.313 0.614) 4.201 4.574 ( -5.286 -4.459 -0.387) 6.926 4.826 ( 13.558 3.341 2.136) 14.126 4.894 ( 4.315 1.359 -0.410) 4.542 4.935 ( 0.887 1.480 -0.272) 1.747 4.989 ( 0.144 1.098 -0.404) 1.179 5.147 ( 4.539 9.909 -4.754) 11.891 5.180 ( 0.321 9.739 -2.064) 9.961 5.442 ( 0.527 0.671 -3.518) 3.620 5.470 ( -4.232 4.193 -7.044) 9.225 5.538 ( 10.035 -0.213 -1.077) 10.095 5.605 ( 3.673 -0.177 -0.289) 3.689 5.935 ( -1.872 -5.034 1.622) 5.610 5.963 ( -2.368 -3.268 1.782) 4.412 6.069 ( -3.326 1.271 2.665) 4.448 6.082 ( -6.045 -0.649 1.091) 6.176 6.353 ( 2.719 -7.245 9.568) 12.305 6.378 ( 0.307 -7.181 7.671) 10.512 8.117 ( 3.494 18.918 -3.621) 19.576 8.146 ( -0.178 21.356 -0.411) 21.361 8.432 ( 19.907 -0.085 -20.124) 28.307 8.500 ( 19.040 4.026 -16.773) 25.692 8.848 ( -21.190 0.694 -22.595) 30.984 8.934 ( -21.303 -0.835 -20.499) 29.576 9.311 ( 19.678 3.772 18.452) 27.238 9.663 ( -14.300 2.532 14.233) 20.334 9.673 ( 17.312 -7.496 17.634) 25.824 9.808 ( 0.602 -12.855 3.674) 13.384 10.012 ( -4.047 -15.669 0.181) 16.184 10.097 ( -7.585 -6.949 15.497) 18.600 ======================= Grid point 49 (21/48) ======================= q-point: ( 0.00 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 0.000 12.967 5.993) 14.285 1.181 ( 0.000 10.559 7.756) 13.101 1.266 ( 0.000 11.551 4.037) 12.236 1.377 ( 0.000 5.110 7.509) 9.083 1.478 ( 0.000 11.195 6.794) 13.096 1.624 ( 0.000 -13.966 1.320) 14.029 1.625 ( 0.000 -9.358 7.872) 12.229 1.722 ( 0.000 4.326 -7.274) 8.463 1.853 ( 0.000 -18.373 1.843) 18.466 1.926 ( 0.000 -14.459 -10.372) 17.794 2.070 ( 0.000 27.623 14.417) 31.159 2.280 ( 0.000 1.815 -5.455) 5.749 2.336 ( 0.000 -3.100 -7.728) 8.327 2.385 ( 0.000 -7.490 -6.777) 10.101 2.634 ( 0.000 5.834 10.774) 12.253 2.693 ( 0.000 8.979 6.836) 11.285 2.899 ( 0.000 -7.630 6.899) 10.286 3.021 ( 0.000 -24.606 14.734) 28.680 3.358 ( 0.000 3.018 -0.010) 3.018 3.368 ( 0.000 0.468 4.255) 4.280 3.481 ( 0.000 9.456 4.108) 10.309 3.593 ( 0.000 11.188 -10.417) 15.287 3.665 ( 0.000 9.672 0.683) 9.696 3.684 ( 0.000 -6.684 2.914) 7.292 3.850 ( 0.000 -5.941 -6.959) 9.150 3.922 ( 0.000 -8.641 0.051) 8.641 4.026 ( 0.000 7.791 11.796) 14.136 4.230 ( 0.000 -9.538 4.893) 10.720 4.293 ( 0.000 6.836 -8.040) 10.553 4.398 ( 0.000 4.111 -10.062) 10.869 4.406 ( 0.000 -4.151 -3.509) 5.435 4.419 ( 0.000 2.007 1.084) 2.281 4.604 ( 0.000 2.071 -2.914) 3.575 4.676 ( 0.000 -4.382 -1.503) 4.632 4.721 ( 0.000 0.068 4.070) 4.070 4.756 ( 0.000 -3.568 4.627) 5.843 4.977 ( 0.000 4.809 9.346) 10.511 5.025 ( 0.000 0.162 6.734) 6.736 5.279 ( 0.000 2.026 8.153) 8.401 5.300 ( 0.000 -0.044 6.541) 6.541 5.631 ( 0.000 15.710 -7.250) 17.302 5.809 ( 0.000 -2.825 3.580) 4.560 5.925 ( 0.000 2.985 5.433) 6.199 5.953 ( 0.000 1.264 -1.279) 1.798 6.059 ( 0.000 0.318 10.848) 10.853 6.219 ( 0.000 -11.389 -1.873) 11.542 6.253 ( 0.000 1.283 0.182) 1.296 6.381 ( 0.000 -7.961 -5.307) 9.568 7.959 ( 0.000 0.861 11.500) 11.532 7.972 ( 0.000 -0.098 11.183) 11.184 8.084 ( 0.000 0.365 18.806) 18.810 8.102 ( 0.000 -1.623 22.310) 22.369 8.670 ( 0.000 31.867 0.070) 31.868 8.996 ( 0.000 37.440 -2.182) 37.503 9.305 ( 0.000 -28.374 -0.705) 28.383 9.705 ( 0.000 -26.796 -0.746) 26.806 9.780 ( 0.000 0.286 -7.719) 7.724 9.803 ( 0.000 -1.651 -8.197) 8.362 9.995 ( 0.000 2.538 -5.296) 5.873 10.103 ( 0.000 -11.201 -5.998) 12.706 ======================= Grid point 50 (22/48) ======================= q-point: ( 0.14 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 6.170 15.715 7.762) 18.582 1.313 ( 6.510 15.891 9.926) 19.835 1.352 ( 7.638 5.380 3.510) 9.980 1.398 ( 4.538 1.677 7.016) 8.522 1.479 ( 1.375 12.321 2.930) 12.739 1.594 ( -2.013 -14.368 4.037) 15.060 1.664 ( 0.843 -13.999 4.895) 14.854 1.778 ( 2.379 -1.356 -3.789) 4.675 1.832 ( -0.358 -12.018 0.167) 12.025 1.968 ( 3.783 -12.620 -7.548) 15.183 2.176 ( 11.327 13.098 6.625) 18.540 2.261 ( 1.218 -0.055 -3.427) 3.637 2.350 ( 5.846 7.170 -4.714) 10.383 2.479 ( 2.072 -3.163 -2.358) 4.456 2.544 ( -3.892 2.026 4.590) 6.350 2.744 ( -1.467 -10.966 2.353) 11.311 2.867 ( 8.417 13.339 10.669) 19.043 3.220 ( 5.056 -6.547 5.819) 10.114 3.266 ( -0.281 -5.216 1.473) 5.427 3.340 ( -1.349 -1.079 -1.834) 2.520 3.555 ( 4.289 8.559 6.744) 11.710 3.647 ( 2.456 6.013 2.894) 7.111 3.671 ( 1.393 5.764 -3.500) 6.886 3.742 ( 0.989 0.364 -3.329) 3.492 3.807 ( 3.768 -8.647 0.123) 9.433 3.943 ( -0.778 -8.493 -2.035) 8.768 4.164 ( 8.751 5.267 5.822) 11.756 4.244 ( -0.730 5.318 -4.563) 7.045 4.290 ( 2.119 -4.775 0.121) 5.226 4.334 ( -4.497 -1.663 -1.239) 4.952 4.434 ( 3.849 1.373 -4.502) 6.081 4.470 ( 3.528 0.447 -5.170) 6.275 4.575 ( -1.809 4.375 -2.237) 5.236 4.701 ( 0.508 -6.104 -2.014) 6.447 4.761 ( 3.930 0.331 5.531) 6.793 4.792 ( 4.826 -2.449 7.353) 9.130 5.061 ( 7.413 2.625 6.565) 10.244 5.069 ( 4.399 2.032 4.770) 6.800 5.275 ( 0.446 3.783 6.247) 7.317 5.332 ( 2.588 -1.798 5.654) 6.473 5.633 ( 0.120 14.896 -5.808) 15.989 5.833 ( 1.896 -3.854 2.099) 4.780 5.904 ( -2.912 4.301 -0.107) 5.195 5.937 ( -0.193 1.451 3.183) 3.503 6.106 ( 3.245 -1.311 8.541) 9.230 6.189 ( -2.586 -8.895 0.903) 9.307 6.230 ( -1.568 -0.718 2.908) 3.381 6.321 ( -5.628 -7.317 -4.337) 10.199 7.872 ( 1.119 0.799 0.921) 1.655 7.886 ( 0.865 -0.379 0.649) 1.146 8.408 ( 21.622 3.051 22.638) 31.453 8.464 ( 24.977 -3.065 25.710) 35.976 8.670 ( 0.080 31.186 -0.102) 31.186 8.980 ( -1.078 35.050 -1.435) 35.096 9.288 ( -1.750 -26.918 -1.483) 27.016 9.585 ( -9.321 -10.974 -8.138) 16.539 9.654 ( -12.192 -0.098 -14.149) 18.677 9.775 ( -3.209 -21.108 -6.774) 22.400 10.028 ( 0.775 2.344 1.842) 3.080 10.102 ( 0.109 -6.464 1.638) 6.669 ======================= Grid point 51 (23/48) ======================= q-point: ( 0.29 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 0.852 10.659 7.256) 12.923 1.311 ( -1.166 10.389 7.645) 12.951 1.474 ( -1.616 -2.766 3.548) 4.780 1.528 ( 3.244 5.955 1.616) 6.971 1.552 ( -0.679 -8.730 5.069) 10.117 1.610 ( 7.778 -0.902 3.676) 8.650 1.654 ( 4.152 -7.585 9.364) 12.746 1.759 ( -0.347 -9.638 5.165) 10.940 1.928 ( 6.531 0.403 -0.402) 6.556 2.027 ( 3.212 -9.263 -4.352) 10.726 2.317 ( -2.215 0.913 2.976) 3.821 2.368 ( -2.207 -3.209 0.972) 4.014 2.510 ( 8.144 11.178 -7.249) 15.615 2.576 ( 13.438 0.361 -0.857) 13.470 2.608 ( 19.616 3.944 1.387) 20.057 2.831 ( 8.756 -12.658 -10.870) 18.843 3.063 ( -9.489 13.089 -13.996) 21.383 3.087 ( 11.791 19.844 14.538) 27.279 3.294 ( -3.361 -7.474 -9.347) 12.431 3.474 ( 5.713 -6.854 13.434) 16.127 3.583 ( 2.037 2.975 8.501) 9.234 3.668 ( -2.955 3.552 2.806) 5.405 3.724 ( 3.048 -2.462 0.611) 3.966 3.754 ( 3.455 -3.101 -4.088) 6.186 3.895 ( -0.341 2.150 -4.253) 4.778 3.984 ( 8.087 -7.747 4.581) 12.099 4.126 ( -7.167 -0.139 0.899) 7.224 4.184 ( -2.595 -2.700 -1.092) 3.901 4.243 ( -5.805 6.484 -3.117) 9.244 4.402 ( 0.082 -7.158 -3.298) 7.882 4.479 ( -3.377 5.991 -4.320) 8.121 4.563 ( 1.246 -2.669 -4.507) 5.384 4.624 ( 11.146 4.358 1.886) 12.115 4.728 ( 6.826 -4.439 2.694) 8.577 4.883 ( 6.700 1.618 3.802) 7.872 4.922 ( 6.574 -1.404 5.032) 8.397 5.186 ( 7.166 5.427 0.475) 9.002 5.250 ( 10.244 -1.184 3.425) 10.866 5.312 ( 3.375 6.117 2.280) 7.349 5.404 ( 4.553 -2.886 2.341) 5.877 5.627 ( -0.852 11.367 -3.136) 11.822 5.802 ( -6.785 9.030 -5.408) 12.523 5.850 ( -1.696 -8.145 -1.254) 8.414 5.933 ( -0.954 -2.370 1.073) 2.771 6.138 ( -2.070 -1.684 4.122) 4.910 6.157 ( 0.949 -4.217 7.104) 8.316 6.186 ( -5.293 -2.929 1.493) 6.231 6.222 ( 0.663 -5.166 5.846) 7.830 8.033 ( 13.498 0.878 -12.754) 18.591 8.044 ( 14.439 -0.361 -13.187) 19.558 8.669 ( 0.047 29.605 -0.800) 29.616 8.785 ( 8.063 21.041 10.565) 24.887 8.969 ( 21.775 1.633 22.270) 31.189 9.056 ( 14.459 7.850 12.270) 20.524 9.197 ( -9.962 -13.927 -11.127) 20.421 9.350 ( -12.819 0.786 -16.055) 20.560 9.416 ( -7.052 -14.168 -7.515) 17.520 9.660 ( -6.521 -29.083 -4.600) 30.158 9.982 ( -5.729 4.515 9.769) 12.192 10.083 ( -3.098 -5.441 11.444) 13.045 ======================= Grid point 52 (24/48) ======================= q-point: ( 0.43 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 1.272 5.030 4.579) 6.920 1.334 ( 1.723 -0.203 4.151) 4.499 1.363 ( -3.129 -3.383 3.325) 5.683 1.451 ( -6.255 -9.525 4.111) 12.114 1.655 ( 5.380 2.717 5.750) 8.330 1.701 ( 1.325 -0.356 5.584) 5.750 1.743 ( 1.776 -4.062 8.930) 9.970 1.762 ( -0.116 -6.890 7.335) 10.064 2.059 ( 6.782 2.843 2.942) 7.921 2.137 ( 5.912 -3.886 1.246) 7.184 2.207 ( -5.609 0.604 5.316) 7.752 2.278 ( -5.710 -4.904 3.213) 8.184 2.668 ( 8.577 14.911 -13.621) 21.941 2.850 ( -7.857 14.698 -15.830) 22.986 2.917 ( 13.009 -4.007 -8.460) 16.027 3.047 ( 19.661 0.880 -1.647) 19.749 3.085 ( 15.806 -6.529 -8.943) 19.298 3.134 ( -7.921 -9.510 -12.600) 17.662 3.362 ( -10.852 8.433 3.587) 14.204 3.373 ( 5.939 9.558 7.528) 13.539 3.475 ( -7.795 6.713 4.472) 11.217 3.696 ( -10.783 3.556 4.255) 12.125 3.760 ( 8.144 -13.923 12.152) 20.195 3.840 ( 5.628 -4.413 3.355) 7.899 3.925 ( 0.026 6.000 -0.356) 6.011 4.008 ( -0.651 -2.080 -0.336) 2.205 4.090 ( 2.394 -0.197 1.622) 2.898 4.110 ( -3.998 0.436 -3.203) 5.141 4.266 ( 5.671 -0.382 2.064) 6.047 4.320 ( -4.807 -3.502 -3.754) 7.034 4.380 ( -3.499 0.812 -0.331) 3.607 4.468 ( -7.071 -5.596 -0.174) 9.019 4.878 ( 9.484 1.848 0.320) 9.668 4.905 ( 7.945 -0.623 -1.052) 8.039 4.963 ( 0.374 1.828 0.454) 1.920 5.001 ( -0.082 -1.140 0.174) 1.156 5.334 ( 6.390 8.267 -2.732) 10.800 5.375 ( 2.777 8.381 -0.584) 8.849 5.459 ( 7.630 -2.406 0.262) 8.005 5.491 ( 2.946 -1.801 -0.999) 3.594 5.613 ( 0.167 5.333 -2.190) 5.767 5.653 ( -6.186 8.949 -5.612) 12.241 5.785 ( -2.804 -9.258 -1.227) 9.751 5.843 ( -7.084 -8.434 -2.834) 11.373 6.106 ( 0.010 3.182 5.224) 6.116 6.120 ( -0.910 4.006 4.651) 6.205 6.206 ( 1.936 -6.526 7.280) 9.967 6.231 ( -0.296 -6.813 5.890) 9.011 8.369 ( 18.122 4.324 -19.260) 26.796 8.413 ( 20.653 -1.212 -20.904) 29.411 8.638 ( -5.209 21.975 -8.034) 23.970 8.785 ( -7.571 12.810 -9.816) 17.826 8.890 ( -11.948 13.001 -12.962) 21.904 8.968 ( -13.756 8.204 -13.225) 20.771 9.358 ( 9.254 -12.043 11.980) 19.344 9.371 ( 2.276 -22.900 2.042) 23.103 9.490 ( 12.395 -4.124 12.206) 17.878 9.651 ( 12.319 -14.742 13.067) 23.234 9.790 ( -13.164 6.398 15.287) 21.164 9.941 ( -11.472 -8.135 16.915) 21.998 ======================= Grid point 70 (25/48) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( 0.000 0.000 18.320) 18.320 1.108 ( 0.000 0.000 24.836) 24.836 1.303 ( 0.000 0.000 2.925) 2.925 1.352 ( 0.000 0.000 11.952) 11.952 1.559 ( 0.000 0.000 9.798) 9.798 1.702 ( 0.000 0.000 -1.955) 1.955 1.835 ( 0.000 0.000 33.572) 33.572 1.867 ( 0.000 0.000 0.853) 0.853 2.102 ( 0.000 0.000 -22.178) 22.178 2.115 ( 0.000 0.000 -12.150) 12.150 2.225 ( 0.000 0.000 1.573) 1.573 2.231 ( 0.000 0.000 21.471) 21.471 2.332 ( 0.000 0.000 -10.224) 10.224 2.511 ( 0.000 0.000 0.770) 0.770 2.549 ( 0.000 0.000 -7.262) 7.262 2.730 ( 0.000 0.000 -3.266) 3.266 2.805 ( 0.000 0.000 7.235) 7.235 2.844 ( 0.000 0.000 -11.720) 11.720 3.279 ( 0.000 0.000 1.069) 1.069 3.296 ( 0.000 0.000 13.396) 13.396 3.519 ( 0.000 0.000 10.189) 10.189 3.561 ( 0.000 0.000 -0.116) 0.116 3.741 ( 0.000 0.000 12.075) 12.075 3.783 ( 0.000 0.000 12.322) 12.322 3.947 ( 0.000 0.000 -9.007) 9.007 3.970 ( 0.000 0.000 -4.800) 4.800 4.199 ( 0.000 0.000 -5.396) 5.396 4.200 ( 0.000 0.000 -2.092) 2.092 4.243 ( 0.000 0.000 -3.475) 3.475 4.257 ( 0.000 0.000 8.738) 8.738 4.293 ( 0.000 0.000 -5.001) 5.001 4.437 ( 0.000 0.000 7.996) 7.996 4.578 ( 0.000 0.000 4.237) 4.237 4.713 ( 0.000 0.000 -0.338) 0.338 4.751 ( 0.000 0.000 -3.031) 3.031 4.842 ( 0.000 0.000 3.833) 3.833 4.974 ( 0.000 0.000 2.516) 2.516 5.001 ( 0.000 0.000 8.834) 8.834 5.332 ( 0.000 0.000 7.339) 7.339 5.376 ( 0.000 0.000 7.358) 7.358 5.389 ( 0.000 0.000 10.427) 10.427 5.603 ( 0.000 0.000 -7.247) 7.247 6.017 ( 0.000 0.000 8.236) 8.236 6.032 ( 0.000 0.000 7.556) 7.556 6.322 ( 0.000 0.000 -12.223) 12.223 6.381 ( 0.000 0.000 -11.446) 11.446 6.511 ( 0.000 0.000 10.351) 10.351 6.557 ( 0.000 0.000 7.875) 7.875 7.845 ( 0.000 0.000 3.343) 3.343 7.903 ( 0.000 0.000 0.634) 0.634 8.264 ( 0.000 0.000 19.458) 19.458 8.376 ( 0.000 0.000 16.999) 16.999 8.481 ( 0.000 0.000 21.634) 21.634 8.937 ( 0.000 0.000 26.834) 26.834 9.518 ( 0.000 0.000 -13.255) 13.255 9.598 ( 0.000 0.000 -15.949) 15.949 9.709 ( 0.000 0.000 -14.751) 14.751 9.992 ( 0.000 0.000 0.273) 0.273 10.042 ( 0.000 0.000 -0.790) 0.790 10.417 ( 0.000 0.000 -13.334) 13.334 ======================= Grid point 71 (26/48) ======================= q-point: ( 0.14 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 5.495 0.000 14.612) 15.611 1.208 ( 9.259 0.000 20.150) 22.175 1.242 ( -3.930 0.000 4.780) 6.188 1.456 ( 8.200 0.000 11.915) 14.464 1.647 ( 8.222 0.000 11.495) 14.133 1.797 ( 7.316 0.000 0.808) 7.361 1.849 ( -11.896 0.000 -15.095) 19.219 2.005 ( 16.568 0.000 18.318) 24.699 2.015 ( 13.078 0.000 0.400) 13.084 2.258 ( 2.397 0.000 22.337) 22.465 2.272 ( 0.240 0.000 -4.970) 4.975 2.304 ( -3.437 0.000 -14.002) 14.418 2.314 ( 7.683 0.000 -1.459) 7.820 2.460 ( -0.194 0.000 -11.024) 11.026 2.494 ( -0.297 0.000 4.431) 4.441 2.731 ( -0.122 0.000 -1.910) 1.914 2.749 ( -2.255 0.000 6.817) 7.181 2.960 ( 4.800 0.000 -5.302) 7.152 3.181 ( -9.131 0.000 10.836) 14.170 3.277 ( 0.452 0.000 1.232) 1.312 3.563 ( -0.914 0.000 -5.443) 5.520 3.590 ( 6.426 0.000 9.392) 11.380 3.701 ( 0.983 0.000 8.763) 8.818 3.825 ( -12.519 0.000 -6.401) 14.060 3.915 ( -3.329 0.000 -9.839) 10.387 4.055 ( 17.403 0.000 7.176) 18.824 4.158 ( 5.589 0.000 6.141) 8.303 4.214 ( -1.963 0.000 -1.431) 2.429 4.218 ( -2.832 0.000 -13.729) 14.018 4.280 ( 2.206 0.000 7.933) 8.234 4.399 ( 5.580 0.000 -4.304) 7.047 4.491 ( 5.175 0.000 8.864) 10.264 4.678 ( 7.192 0.000 0.474) 7.208 4.735 ( -1.448 0.000 -2.977) 3.310 4.744 ( 1.882 0.000 2.895) 3.453 4.866 ( 3.037 0.000 3.665) 4.760 4.962 ( -1.727 0.000 2.638) 3.153 5.082 ( 6.275 0.000 4.140) 7.518 5.314 ( -1.401 0.000 11.065) 11.153 5.347 ( 1.284 0.000 2.949) 3.217 5.468 ( 4.041 0.000 6.896) 7.992 5.518 ( -7.815 0.000 -7.845) 11.073 6.025 ( 0.779 0.000 7.364) 7.405 6.048 ( 1.641 0.000 7.315) 7.497 6.288 ( -3.545 0.000 -10.583) 11.161 6.333 ( -4.567 0.000 -10.328) 11.293 6.528 ( 1.702 0.000 9.812) 9.959 6.612 ( 4.893 0.000 8.119) 9.480 7.829 ( -1.825 0.000 4.329) 4.698 7.910 ( 0.619 0.000 0.620) 0.876 8.046 ( -13.486 0.000 16.289) 21.147 8.121 ( -9.514 0.000 9.854) 13.697 8.844 ( 20.712 0.000 21.436) 29.808 9.227 ( 12.840 0.000 9.276) 15.840 9.275 ( -21.001 0.000 -20.432) 29.300 9.352 ( -4.544 0.000 -0.430) 4.565 9.883 ( 6.663 0.000 -8.737) 10.988 9.968 ( -0.995 0.000 0.859) 1.314 10.216 ( 12.229 0.000 2.387) 12.459 10.358 ( -5.483 0.000 -11.959) 13.156 ======================= Grid point 72 (27/48) ======================= q-point: ( 0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( 0.026 0.000 1.660) 1.660 1.245 ( 5.158 0.000 7.115) 8.788 1.443 ( 13.136 0.000 10.937) 17.093 1.555 ( -8.656 0.000 -6.233) 10.667 1.710 ( 9.360 0.000 5.684) 10.951 1.853 ( 11.152 0.000 14.425) 18.234 1.975 ( 0.268 0.000 6.143) 6.149 2.064 ( -1.166 0.000 -14.104) 14.152 2.163 ( -8.788 0.000 -6.951) 11.205 2.227 ( 2.559 0.000 12.381) 12.643 2.425 ( 15.643 0.000 3.912) 16.124 2.474 ( 8.019 0.000 0.903) 8.070 2.523 ( 18.600 0.000 2.484) 18.765 2.530 ( 3.675 0.000 5.403) 6.534 2.601 ( 10.859 0.000 8.522) 13.803 2.691 ( -1.767 0.000 5.563) 5.837 2.726 ( 0.284 0.000 1.010) 1.049 2.973 ( -2.861 0.000 2.843) 4.033 3.040 ( -1.736 0.000 1.401) 2.231 3.311 ( 2.522 0.000 1.403) 2.886 3.493 ( -5.768 0.000 -11.079) 12.491 3.551 ( -12.125 0.000 -9.286) 15.273 3.747 ( 7.453 0.000 7.817) 10.801 3.797 ( -7.173 0.000 -10.134) 12.416 3.826 ( 8.386 0.000 4.883) 9.704 4.092 ( -8.398 0.000 -9.852) 12.946 4.175 ( -2.775 0.000 -2.913) 4.023 4.309 ( 8.293 0.000 7.095) 10.913 4.351 ( 4.840 0.000 4.925) 6.905 4.373 ( 11.209 0.000 1.350) 11.290 4.496 ( 3.589 0.000 -7.822) 8.606 4.621 ( 4.530 0.000 3.320) 5.616 4.713 ( 2.129 0.000 2.918) 3.612 4.737 ( -3.814 0.000 -0.519) 3.849 4.782 ( 2.650 0.000 0.006) 2.650 4.916 ( 2.332 0.000 3.240) 3.992 4.970 ( 3.132 0.000 2.147) 3.797 5.138 ( -1.452 0.000 -0.943) 1.732 5.326 ( -7.765 0.000 -7.181) 10.577 5.364 ( -2.164 0.000 -5.824) 6.213 5.400 ( 9.320 0.000 9.622) 13.396 5.549 ( 4.144 0.000 4.276) 5.955 6.051 ( 1.748 0.000 6.222) 6.462 6.087 ( 1.786 0.000 6.028) 6.287 6.175 ( -7.373 0.000 -6.045) 9.534 6.209 ( -7.414 0.000 -7.014) 10.206 6.579 ( 3.254 0.000 9.052) 9.620 6.712 ( 3.512 0.000 11.907) 12.414 7.795 ( 0.172 0.000 0.674) 0.696 7.900 ( 0.967 0.000 0.321) 1.019 7.922 ( 0.374 0.000 0.449) 0.584 8.046 ( 0.832 0.000 0.015) 0.832 8.824 ( -22.720 0.000 -22.712) 32.126 8.937 ( -20.554 0.000 -21.718) 29.902 9.246 ( 18.722 0.000 18.597) 26.389 9.740 ( 18.193 0.000 17.465) 25.219 9.933 ( -1.647 0.000 -1.489) 2.220 9.979 ( 3.921 0.000 5.655) 6.881 10.227 ( -5.846 0.000 -6.690) 8.884 10.434 ( 7.859 0.000 7.998) 11.213 ======================= Grid point 73 (28/48) ======================= q-point: ( 0.43 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 4.651 0.000 -4.146) 6.231 1.305 ( -5.644 0.000 -6.786) 8.826 1.462 ( 7.550 0.000 -1.380) 7.676 1.696 ( -12.593 0.000 -2.232) 12.789 1.709 ( 12.852 0.000 2.276) 13.052 1.953 ( -11.042 0.000 -3.871) 11.701 2.010 ( 11.409 0.000 5.154) 12.519 2.065 ( 8.709 0.000 16.418) 18.585 2.167 ( -0.390 0.000 5.306) 5.321 2.201 ( -4.290 0.000 17.873) 18.381 2.531 ( -0.775 0.000 5.379) 5.434 2.574 ( -2.612 0.000 12.526) 12.796 2.589 ( 3.191 0.000 5.241) 6.136 2.630 ( -0.016 0.000 3.438) 3.438 2.692 ( 6.916 0.000 -0.425) 6.929 2.821 ( -4.613 0.000 0.743) 4.673 2.898 ( 17.788 0.000 -1.474) 17.849 3.095 ( 8.029 0.000 -7.653) 11.092 3.176 ( 14.440 0.000 0.542) 14.450 3.235 ( -13.073 0.000 -2.236) 13.263 3.363 ( 0.362 0.000 -6.792) 6.802 3.461 ( 5.177 0.000 -8.173) 9.674 3.608 ( -8.756 0.000 -6.193) 10.725 3.727 ( -18.861 0.000 0.817) 18.879 3.928 ( 8.369 0.000 1.383) 8.482 4.081 ( -6.455 0.000 -2.181) 6.814 4.145 ( 13.459 0.000 -0.489) 13.468 4.416 ( -10.650 0.000 0.123) 10.651 4.454 ( 5.470 0.000 5.132) 7.501 4.464 ( 6.008 0.000 0.774) 6.058 4.508 ( 0.465 0.000 2.530) 2.572 4.579 ( -4.989 0.000 -2.403) 5.537 4.706 ( 3.652 0.000 -10.376) 11.000 4.794 ( -2.761 0.000 -6.111) 6.706 4.886 ( 10.311 0.000 4.848) 11.393 4.976 ( 2.998 0.000 -0.107) 3.000 5.010 ( 0.208 0.000 0.410) 0.459 5.059 ( -6.311 0.000 0.230) 6.315 5.234 ( 0.365 0.000 -7.489) 7.498 5.300 ( -4.331 0.000 -6.868) 8.120 5.587 ( 7.281 0.000 3.286) 7.988 5.630 ( 2.826 0.000 1.658) 3.277 6.035 ( -4.630 0.000 -1.589) 4.895 6.059 ( -6.250 0.000 -2.286) 6.655 6.088 ( 1.685 0.000 5.421) 5.676 6.107 ( 0.024 0.000 5.235) 5.235 6.653 ( 3.859 0.000 10.521) 11.207 6.720 ( -2.257 0.000 13.671) 13.856 7.854 ( 4.358 0.000 -3.526) 5.606 7.915 ( -1.417 0.000 -0.626) 1.549 8.093 ( 16.738 0.000 -15.936) 23.111 8.129 ( 8.103 0.000 -8.861) 12.008 8.400 ( -18.294 0.000 -19.547) 26.772 8.500 ( -22.040 0.000 -21.965) 31.116 9.585 ( 14.597 0.000 12.916) 19.491 9.824 ( -8.908 0.000 5.917) 10.694 9.912 ( 4.193 0.000 -0.392) 4.211 10.007 ( -4.845 0.000 -2.043) 5.258 10.317 ( 12.723 0.000 16.487) 20.826 10.489 ( -2.971 0.000 13.844) 14.160 ======================= Grid point 77 (29/48) ======================= q-point: ( 0.00 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 0.000 2.660 12.101) 12.390 1.091 ( 0.000 7.304 13.627) 15.461 1.304 ( 0.000 0.171 8.160) 8.162 1.424 ( 0.000 7.109 10.880) 12.997 1.559 ( 0.000 -0.070 10.264) 10.264 1.658 ( 0.000 -3.563 -2.014) 4.093 1.824 ( 0.000 -5.402 -0.703) 5.447 1.907 ( 0.000 -14.051 -16.248) 21.481 2.040 ( 0.000 -14.669 -3.833) 15.162 2.085 ( 0.000 5.690 7.081) 9.084 2.127 ( 0.000 14.473 14.775) 20.683 2.242 ( 0.000 -5.990 -1.673) 6.219 2.296 ( 0.000 -13.967 -4.506) 14.675 2.360 ( 0.000 6.345 9.043) 11.047 2.611 ( 0.000 11.145 6.054) 12.683 2.766 ( 0.000 -2.018 8.713) 8.944 3.000 ( 0.000 14.001 -6.360) 15.378 3.072 ( 0.000 16.077 -11.384) 19.699 3.259 ( 0.000 -2.601 11.737) 12.022 3.356 ( 0.000 6.860 1.071) 6.943 3.512 ( 0.000 -0.868 9.073) 9.115 3.646 ( 0.000 -10.788 9.621) 14.455 3.725 ( 0.000 4.883 1.545) 5.121 3.811 ( 0.000 8.491 0.380) 8.500 3.897 ( 0.000 -5.886 -0.354) 5.897 3.992 ( 0.000 -11.181 0.852) 11.213 4.018 ( 0.000 2.944 -5.443) 6.188 4.101 ( 0.000 -4.900 2.520) 5.510 4.181 ( 0.000 -2.032 -11.664) 11.840 4.302 ( 0.000 1.988 -7.601) 7.857 4.348 ( 0.000 0.104 2.515) 2.517 4.487 ( 0.000 -1.118 8.003) 8.080 4.632 ( 0.000 -5.898 -3.279) 6.748 4.697 ( 0.000 -1.674 0.774) 1.844 4.779 ( 0.000 14.350 5.343) 15.313 4.846 ( 0.000 0.657 4.794) 4.839 5.057 ( 0.000 4.539 7.722) 8.957 5.073 ( 0.000 5.936 3.744) 7.018 5.314 ( 0.000 1.890 5.212) 5.544 5.404 ( 0.000 2.620 7.235) 7.695 5.436 ( 0.000 2.963 9.425) 9.880 5.689 ( 0.000 7.864 -6.772) 10.378 6.004 ( 0.000 -3.339 6.324) 7.151 6.030 ( 0.000 1.223 7.839) 7.934 6.271 ( 0.000 -4.412 -9.029) 10.050 6.337 ( 0.000 -4.110 -10.649) 11.414 6.427 ( 0.000 -9.527 9.926) 13.758 6.446 ( 0.000 -5.688 8.810) 10.486 8.112 ( 0.000 19.729 6.109) 20.653 8.129 ( 0.000 20.803 1.416) 20.851 8.271 ( 0.000 0.987 19.004) 19.030 8.415 ( 0.000 6.999 12.681) 14.484 8.499 ( 0.000 1.815 22.709) 22.782 8.830 ( 0.000 -7.524 29.312) 30.263 9.504 ( 0.000 -1.505 -13.045) 13.132 9.587 ( 0.000 -1.028 -15.747) 15.781 9.728 ( 0.000 -0.784 -12.505) 12.530 9.838 ( 0.000 -12.042 -1.387) 12.122 9.995 ( 0.000 -5.066 -0.991) 5.162 10.228 ( 0.000 -17.840 -13.332) 22.271 ======================= Grid point 78 (30/48) ======================= q-point: ( 0.14 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 6.428 8.271 8.038) 13.204 1.211 ( 7.426 1.485 8.281) 11.221 1.318 ( 1.679 6.957 11.673) 13.693 1.469 ( 6.411 2.051 13.015) 14.652 1.633 ( 7.216 -1.259 8.967) 11.578 1.753 ( -6.213 -6.694 -9.389) 13.099 1.770 ( 7.256 -3.835 -1.313) 8.311 1.970 ( -1.158 -11.847 -9.703) 15.357 1.998 ( 6.847 -6.479 -0.290) 9.431 2.181 ( 4.528 -6.497 3.623) 8.709 2.195 ( 5.629 3.516 8.734) 10.969 2.233 ( 6.242 0.729 4.368) 7.653 2.344 ( 3.230 -7.929 0.097) 8.563 2.418 ( 4.404 4.125 1.836) 6.307 2.678 ( 4.629 8.690 13.075) 16.368 2.762 ( -3.106 6.233 -0.138) 6.965 2.799 ( -7.164 10.935 -2.270) 13.268 3.079 ( -10.058 -6.278 9.080) 14.933 3.241 ( 4.882 16.237 -5.247) 17.748 3.325 ( -1.778 3.690 0.964) 4.208 3.594 ( 4.601 1.356 2.450) 5.386 3.647 ( 2.038 1.580 5.134) 5.745 3.720 ( -4.667 1.273 0.123) 4.839 3.803 ( -7.804 1.664 -5.490) 9.685 3.926 ( 9.604 -11.172 6.420) 16.070 3.991 ( -2.098 2.896 -6.503) 7.422 4.049 ( 10.155 -4.928 5.085) 12.380 4.170 ( -2.239 -2.272 -11.541) 11.974 4.219 ( 6.399 -2.867 -0.430) 7.025 4.306 ( 0.302 2.039 -4.751) 5.179 4.389 ( 4.459 -0.509 1.322) 4.679 4.525 ( 1.728 -6.444 2.243) 7.039 4.570 ( -0.904 0.085 3.635) 3.746 4.776 ( 3.598 -1.848 0.240) 4.052 4.824 ( 3.629 8.470 6.117) 11.060 4.889 ( 4.623 2.964 3.536) 6.531 5.051 ( -1.905 6.873 3.072) 7.765 5.117 ( 5.038 3.036 4.047) 7.140 5.327 ( 0.770 2.192 6.798) 7.184 5.381 ( -0.458 4.217 4.299) 6.039 5.472 ( 2.426 0.494 6.600) 7.049 5.612 ( -6.990 8.332 -6.966) 12.915 6.013 ( 0.810 -3.791 5.167) 6.460 6.034 ( 0.244 0.260 6.758) 6.767 6.251 ( -2.046 -2.939 -6.990) 7.854 6.292 ( -4.296 -3.735 -9.279) 10.886 6.457 ( 1.384 -6.218 8.654) 10.746 6.475 ( 4.114 -10.066 9.441) 14.401 7.988 ( -9.304 6.325 9.799) 14.920 8.038 ( -12.510 0.495 14.800) 19.385 8.141 ( -0.173 20.386 1.480) 20.440 8.269 ( -2.524 20.732 3.338) 21.151 8.868 ( 21.251 2.490 21.831) 30.568 9.148 ( 16.793 -6.278 16.418) 24.310 9.289 ( -16.607 0.473 -16.423) 23.360 9.319 ( -11.534 -2.315 -9.338) 15.019 9.799 ( -0.619 -16.019 0.457) 16.037 9.915 ( 6.964 2.735 -7.659) 10.706 10.140 ( 3.331 -14.103 -1.551) 14.574 10.202 ( 3.700 -8.320 -8.074) 12.170 ======================= Grid point 79 (31/48) ======================= q-point: ( 0.29 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( -1.154 4.837 -0.409) 4.990 1.345 ( 2.788 9.464 10.080) 14.105 1.475 ( 13.034 1.563 7.170) 14.958 1.533 ( -7.579 -1.946 -7.327) 10.720 1.692 ( 11.444 -1.041 9.070) 14.639 1.807 ( -2.959 -7.533 1.527) 8.237 1.882 ( 5.733 -1.597 5.345) 7.999 1.974 ( 9.931 -3.818 3.094) 11.080 2.152 ( 3.475 -11.064 5.891) 13.008 2.243 ( 4.174 -12.247 4.017) 13.548 2.356 ( 2.924 -5.266 1.620) 6.238 2.400 ( -0.238 9.759 -10.610) 14.417 2.464 ( 3.254 1.276 4.284) 5.530 2.535 ( 14.108 0.654 -2.186) 14.292 2.612 ( 2.851 1.364 -4.288) 5.327 2.672 ( -1.680 -3.197 15.781) 16.188 2.920 ( -1.903 -4.274 2.011) 5.092 2.958 ( 12.673 18.012 12.643) 25.395 3.272 ( -2.144 5.655 -3.448) 6.961 3.279 ( -3.749 6.749 -0.899) 7.773 3.552 ( -2.977 3.883 -6.045) 7.777 3.582 ( -9.447 5.337 -9.157) 14.198 3.792 ( 4.233 -1.496 2.958) 5.377 3.797 ( 7.798 4.286 7.009) 11.327 3.890 ( -3.513 6.807 -7.543) 10.750 4.067 ( -6.180 -1.771 -9.152) 11.184 4.104 ( 6.349 -13.258 7.391) 16.453 4.240 ( -3.166 4.554 -3.104) 6.356 4.278 ( 8.308 -7.620 0.980) 11.316 4.386 ( 6.016 -3.567 2.097) 7.302 4.476 ( 1.872 -6.660 -6.921) 9.786 4.499 ( -1.231 -4.062 -3.975) 5.815 4.664 ( 7.170 2.451 8.810) 11.620 4.822 ( 3.472 2.358 3.618) 5.541 4.929 ( 4.321 1.946 2.963) 5.589 4.982 ( 3.340 2.953 2.848) 5.291 5.004 ( -1.353 11.323 -0.599) 11.419 5.189 ( 0.287 4.894 -0.810) 4.969 5.377 ( -0.558 3.148 -3.086) 4.443 5.390 ( 5.275 0.959 6.172) 8.175 5.429 ( -6.793 7.172 -5.800) 11.455 5.547 ( 3.150 -0.176 3.238) 4.521 6.014 ( -1.856 -6.795 0.901) 7.101 6.030 ( -0.983 -3.058 2.635) 4.155 6.182 ( -4.620 -0.193 -2.500) 5.256 6.198 ( -3.305 0.765 -0.970) 3.528 6.495 ( 2.367 -7.186 7.854) 10.906 6.565 ( 3.580 -11.277 11.092) 16.218 7.877 ( -0.714 3.050 0.237) 3.142 7.900 ( 0.932 0.129 0.166) 0.956 8.144 ( -0.071 20.192 0.044) 20.192 8.257 ( 0.534 22.715 0.041) 22.721 8.825 ( -22.173 0.037 -22.407) 31.524 8.924 ( -19.898 -0.777 -20.879) 28.852 9.294 ( 19.299 4.512 19.188) 27.586 9.656 ( 15.212 -8.285 14.596) 22.652 9.823 ( 6.284 -14.663 7.917) 17.809 9.980 ( -0.782 4.359 -0.676) 4.480 10.056 ( -3.888 -16.584 -4.620) 17.649 10.379 ( 6.850 -5.050 6.833) 10.914 ======================= Grid point 80 (32/48) ======================= q-point: ( 0.43 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( 3.425 2.731 -3.778) 5.785 1.309 ( -6.844 0.831 -5.506) 8.823 1.475 ( 5.533 2.423 4.487) 7.524 1.630 ( -8.819 -3.099 0.135) 9.349 1.789 ( 14.011 2.594 2.090) 14.402 1.895 ( 6.083 -4.853 8.154) 11.271 2.063 ( 2.978 -5.251 8.938) 10.786 2.097 ( 6.333 -0.752 9.585) 11.513 2.146 ( -8.186 -1.221 2.633) 8.686 2.235 ( -3.512 5.107 2.813) 6.806 2.317 ( 1.572 -7.263 2.771) 7.931 2.348 ( -2.325 -6.262 3.234) 7.421 2.482 ( 1.727 -5.333 7.551) 9.404 2.572 ( -4.718 -3.208 10.740) 12.161 2.849 ( 15.762 -3.014 -5.335) 16.911 2.913 ( 11.632 2.432 -7.806) 14.218 2.992 ( 7.854 2.185 -5.677) 9.934 3.097 ( -6.844 -4.266 -4.439) 9.206 3.185 ( -4.690 9.398 -1.789) 10.655 3.325 ( -6.430 1.635 -3.981) 7.737 3.358 ( 10.647 11.458 7.212) 17.224 3.585 ( 4.609 9.125 -5.329) 11.528 3.714 ( -7.199 9.187 -3.451) 12.171 3.735 ( -14.814 1.760 0.893) 14.945 3.984 ( 7.995 4.888 1.432) 9.479 4.088 ( 5.816 -3.116 -2.662) 7.114 4.152 ( -2.261 2.972 -1.965) 4.220 4.239 ( 5.838 -10.206 3.926) 12.395 4.295 ( -4.520 -12.298 -2.932) 13.427 4.394 ( -7.650 -2.924 1.406) 8.310 4.501 ( 4.733 -4.753 2.397) 7.123 4.533 ( 1.798 -5.263 -2.301) 6.019 4.816 ( 6.337 5.313 -2.583) 8.663 4.910 ( -3.214 5.107 -0.905) 6.101 4.923 ( 4.911 2.490 1.320) 5.662 4.997 ( -0.931 0.140 0.473) 1.053 5.071 ( 4.077 9.788 -1.226) 10.674 5.153 ( -3.419 8.490 -0.669) 9.177 5.305 ( -1.581 7.437 -7.574) 10.731 5.337 ( -2.865 4.762 -5.700) 7.961 5.560 ( 7.143 -2.758 2.690) 8.116 5.614 ( 2.120 -1.799 1.081) 2.983 5.939 ( -3.470 -7.569 -1.035) 8.391 5.961 ( -4.734 -7.397 -1.773) 8.959 6.142 ( 0.317 3.248 4.445) 5.514 6.158 ( -1.062 3.295 4.811) 5.927 6.548 ( 2.634 -8.838 9.089) 12.948 6.589 ( -0.994 -10.601 11.640) 15.775 7.967 ( 8.554 5.826 -9.298) 13.912 8.071 ( 14.438 -1.094 -14.342) 20.380 8.115 ( -3.736 16.476 -3.883) 17.335 8.293 ( 3.773 17.723 -4.161) 18.592 8.410 ( -17.907 1.183 -19.224) 26.299 8.519 ( -18.433 3.806 -18.422) 26.337 9.643 ( 14.834 5.472 13.776) 20.971 9.768 ( 3.007 -14.151 -0.717) 14.485 9.856 ( -4.605 -14.833 -2.316) 15.703 9.885 ( -8.283 5.652 6.588) 11.998 10.222 ( 14.438 -8.606 17.691) 24.403 10.416 ( -3.858 -6.903 13.332) 15.501 ======================= Grid point 84 (33/48) ======================= q-point: ( 0.00 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 0.000 9.840 -4.206) 10.701 1.258 ( 0.000 7.512 5.068) 9.061 1.355 ( 0.000 6.864 7.391) 10.087 1.550 ( 0.000 -1.979 4.222) 4.663 1.594 ( 0.000 -2.262 -4.244) 4.809 1.626 ( 0.000 10.517 7.490) 12.912 1.628 ( 0.000 -9.860 -4.851) 10.988 1.674 ( 0.000 -7.139 3.626) 8.007 1.722 ( 0.000 -13.699 -7.169) 15.462 1.900 ( 0.000 -14.264 2.504) 14.482 2.158 ( 0.000 -1.290 -8.911) 9.004 2.163 ( 0.000 -1.788 -5.948) 6.211 2.490 ( 0.000 5.818 16.839) 17.816 2.529 ( 0.000 7.785 27.587) 28.664 2.823 ( 0.000 15.856 7.906) 17.718 2.852 ( 0.000 11.913 8.242) 14.486 3.058 ( 0.000 -7.374 7.938) 10.834 3.286 ( 0.000 -22.592 10.879) 25.075 3.334 ( 0.000 8.744 -1.836) 8.934 3.373 ( 0.000 11.254 -8.745) 14.252 3.474 ( 0.000 -2.907 3.616) 4.639 3.497 ( 0.000 4.215 -3.394) 5.412 3.723 ( 0.000 -2.226 5.833) 6.243 3.773 ( 0.000 -6.062 4.715) 7.680 3.827 ( 0.000 -1.480 2.532) 2.932 3.911 ( 0.000 -7.240 -0.984) 7.307 4.030 ( 0.000 8.631 -13.730) 16.217 4.142 ( 0.000 -2.727 -13.593) 13.864 4.203 ( 0.000 7.922 -3.043) 8.486 4.311 ( 0.000 -1.643 -2.143) 2.700 4.329 ( 0.000 -0.343 1.660) 1.695 4.395 ( 0.000 -6.679 -3.046) 7.341 4.590 ( 0.000 1.737 4.897) 5.196 4.647 ( 0.000 -3.146 2.735) 4.168 4.875 ( 0.000 2.193 6.829) 7.172 4.916 ( 0.000 -0.467 7.950) 7.963 5.137 ( 0.000 2.797 6.596) 7.165 5.152 ( 0.000 1.580 5.564) 5.784 5.454 ( 0.000 3.442 7.924) 8.640 5.456 ( 0.000 1.828 8.121) 8.324 5.546 ( 0.000 14.354 -0.470) 14.362 5.843 ( 0.000 -8.613 -3.306) 9.226 5.889 ( 0.000 6.239 -2.512) 6.726 6.033 ( 0.000 -3.057 2.197) 3.764 6.210 ( 0.000 -0.248 1.926) 1.942 6.255 ( 0.000 -2.641 1.320) 2.953 6.272 ( 0.000 -4.364 3.547) 5.624 6.321 ( 0.000 -5.903 5.491) 8.062 8.276 ( 0.000 0.665 18.976) 18.987 8.280 ( 0.000 0.905 18.301) 18.324 8.553 ( 0.000 3.648 25.473) 25.733 8.634 ( 0.000 -2.777 26.224) 26.370 8.678 ( 0.000 30.783 1.001) 30.799 8.952 ( 0.000 30.581 -0.598) 30.586 9.291 ( 0.000 -24.342 -0.699) 24.352 9.560 ( 0.000 -2.079 -13.235) 13.398 9.563 ( 0.000 -1.161 -15.181) 15.226 9.650 ( 0.000 -31.297 -4.931) 31.683 9.836 ( 0.000 4.580 -10.502) 11.457 9.945 ( 0.000 -6.700 -9.348) 11.501 ======================= Grid point 85 (34/48) ======================= q-point: ( 0.14 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 4.076 7.480 -1.209) 8.604 1.394 ( 9.116 10.660 -1.242) 14.081 1.444 ( 7.825 4.902 5.055) 10.527 1.548 ( -1.162 -5.632 -2.795) 6.393 1.598 ( -1.266 10.610 9.608) 14.370 1.608 ( 5.333 -4.706 6.123) 9.385 1.731 ( 4.164 -6.714 -3.211) 8.527 1.740 ( 6.257 -5.477 1.191) 8.400 1.797 ( 5.629 -9.926 -1.132) 11.467 1.891 ( 0.656 -14.574 2.203) 14.754 2.188 ( 5.672 -0.467 -5.764) 8.101 2.202 ( 4.999 -2.355 -5.600) 7.868 2.504 ( 0.394 7.133 14.790) 16.425 2.541 ( 1.997 7.942 17.497) 19.319 2.675 ( -5.276 1.355 8.297) 9.926 2.866 ( -10.836 -10.373 6.388) 16.304 3.078 ( -8.183 13.976 -3.442) 16.557 3.110 ( 9.245 18.401 8.861) 22.418 3.285 ( -9.475 -6.476 -3.630) 12.037 3.501 ( 12.649 -10.928 6.260) 17.850 3.577 ( 7.192 3.898 -0.084) 8.181 3.672 ( -2.638 -0.866 2.850) 3.979 3.678 ( 7.573 4.018 -4.407) 9.639 3.722 ( 0.276 -1.544 4.868) 5.114 3.873 ( -2.141 0.074 2.734) 3.473 3.939 ( 4.931 -5.884 2.990) 8.239 4.066 ( 2.256 3.253 -7.796) 8.743 4.132 ( -1.012 -2.245 -11.464) 11.726 4.198 ( 0.886 3.214 -6.678) 7.464 4.308 ( -1.621 -5.577 -5.066) 7.707 4.361 ( 1.996 1.187 -1.973) 3.047 4.406 ( 2.446 -3.043 -2.584) 4.682 4.619 ( 3.438 3.692 8.081) 9.526 4.706 ( 4.387 -4.491 3.598) 7.236 4.900 ( 2.479 2.562 5.998) 6.978 4.947 ( 2.920 -0.963 6.546) 7.232 5.161 ( 1.091 3.388 4.182) 5.492 5.178 ( 4.108 1.699 4.690) 6.462 5.419 ( -1.859 4.269 7.528) 8.852 5.470 ( -0.166 -0.992 7.139) 7.210 5.557 ( 1.048 14.251 -1.622) 14.382 5.808 ( -4.979 6.655 -6.593) 10.609 5.859 ( -1.471 -8.169 -0.578) 8.320 6.000 ( -3.365 -5.580 -0.464) 6.533 6.224 ( 1.191 1.056 2.815) 3.234 6.240 ( -1.535 0.761 -1.070) 2.020 6.299 ( 2.854 -6.451 8.290) 10.885 6.325 ( 0.426 -6.404 5.670) 8.564 8.032 ( -12.376 0.546 13.431) 18.272 8.038 ( -12.574 -0.123 13.932) 18.767 8.668 ( -1.018 29.362 -0.043) 29.379 8.825 ( 7.904 22.949 9.006) 25.888 8.963 ( 19.738 7.015 18.662) 28.054 9.034 ( 12.536 0.336 13.056) 18.103 9.220 ( -6.485 -10.733 -3.550) 13.033 9.311 ( -16.217 1.316 -16.729) 23.336 9.411 ( -6.799 -15.685 -6.452) 18.272 9.640 ( -2.466 -31.026 -6.380) 31.771 9.991 ( 8.684 4.695 -5.680) 11.389 10.093 ( 10.047 -5.273 -3.272) 11.809 ======================= Grid point 86 (35/48) ======================= q-point: ( 0.29 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( -0.137 10.212 -0.878) 10.251 1.452 ( -3.652 -2.528 -1.482) 4.682 1.481 ( -0.775 2.973 3.572) 4.712 1.618 ( 4.815 10.017 5.142) 12.246 1.659 ( 2.666 -4.874 6.166) 8.299 1.706 ( 4.044 1.763 3.230) 5.467 1.777 ( 1.933 -14.584 -3.742) 15.180 1.874 ( 9.551 -3.583 10.853) 14.895 1.953 ( 10.008 -1.822 4.997) 11.333 2.017 ( 10.089 -9.689 2.032) 14.135 2.331 ( 4.695 2.326 -2.938) 6.007 2.407 ( 12.015 -3.599 -2.324) 12.756 2.519 ( 0.057 2.369 6.390) 6.815 2.581 ( -3.540 -3.058 10.213) 11.234 2.638 ( 10.033 5.137 4.219) 12.036 2.742 ( -2.408 -1.390 -5.100) 5.809 2.838 ( -7.264 8.304 -2.711) 11.361 3.083 ( -10.239 -11.631 -8.539) 17.693 3.393 ( 13.028 20.725 13.080) 27.755 3.565 ( -6.092 9.774 -5.440) 12.738 3.643 ( -2.949 2.529 -1.100) 4.038 3.681 ( -2.289 3.593 -7.866) 8.946 3.746 ( 2.611 -3.563 2.498) 5.074 3.793 ( 11.784 -16.080 11.122) 22.828 3.911 ( 5.768 6.999 6.317) 11.052 4.048 ( -2.564 5.233 -6.270) 8.560 4.067 ( -0.068 -2.682 -1.772) 3.215 4.112 ( 4.389 0.260 0.020) 4.397 4.233 ( 0.099 -8.481 -0.768) 8.516 4.302 ( 2.521 -8.338 -5.726) 10.425 4.358 ( -2.193 4.479 -5.980) 7.787 4.444 ( -0.489 -3.549 -5.988) 6.978 4.731 ( 7.387 3.866 6.863) 10.799 4.806 ( 5.583 -3.103 4.071) 7.575 4.956 ( 2.247 2.253 2.708) 4.179 5.008 ( 2.082 -1.831 2.807) 3.945 5.205 ( 3.453 7.909 1.541) 8.766 5.297 ( 6.879 0.954 0.950) 7.009 5.392 ( -0.178 3.109 5.800) 6.583 5.466 ( 0.399 -0.428 3.051) 3.106 5.573 ( 0.174 9.652 -1.873) 9.834 5.662 ( -8.323 12.316 -7.192) 16.513 5.822 ( -2.753 -12.053 -1.874) 12.505 5.897 ( -6.516 -9.991 -4.436) 12.726 6.218 ( -0.348 4.226 3.575) 5.546 6.243 ( 0.386 3.707 5.158) 6.364 6.340 ( 1.078 -7.470 5.879) 9.567 6.360 ( 2.439 -8.213 8.541) 12.098 7.902 ( -0.174 0.313 0.312) 0.475 7.903 ( 0.417 0.139 -0.103) 0.451 8.609 ( -6.665 21.031 -6.674) 23.049 8.777 ( -14.811 7.018 -14.260) 21.725 8.879 ( -7.146 23.583 -7.979) 25.901 8.961 ( -13.735 8.089 -14.187) 21.339 9.345 ( -0.206 -23.254 -0.086) 23.255 9.398 ( 16.847 -1.173 17.164) 24.079 9.491 ( 9.538 -13.712 9.888) 19.410 9.653 ( 13.201 -17.329 12.259) 24.997 10.100 ( 1.524 7.158 1.589) 7.489 10.250 ( 4.364 -7.452 4.348) 9.669 ======================= Grid point 87 (36/48) ======================= q-point: ( 0.43 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( -0.098 10.563 -0.504) 10.575 1.365 ( -3.612 5.608 -1.053) 6.753 1.498 ( 2.359 -4.500 9.081) 10.406 1.569 ( -4.411 -7.420 6.947) 11.080 1.760 ( 3.981 0.651 1.287) 4.235 1.777 ( 1.535 -1.210 -0.602) 2.045 1.860 ( 5.086 -8.954 4.693) 11.317 1.944 ( -1.965 -10.911 9.295) 14.467 2.183 ( 12.295 5.583 6.489) 14.981 2.256 ( 10.516 -1.260 9.409) 14.167 2.377 ( 0.020 3.717 4.230) 5.631 2.394 ( -6.751 1.385 12.810) 14.546 2.519 ( -3.784 2.387 2.326) 5.043 2.548 ( -6.227 11.629 -10.520) 16.873 2.667 ( 7.200 -10.877 -11.517) 17.401 2.828 ( -6.075 -12.064 -13.787) 19.301 2.997 ( 15.566 1.462 -2.882) 15.898 3.029 ( 15.933 -1.671 -2.427) 16.203 3.334 ( -14.895 4.542 -4.797) 16.294 3.379 ( -15.591 0.582 -4.720) 16.301 3.645 ( 9.202 14.263 5.405) 17.814 3.794 ( 3.570 11.050 3.334) 12.081 3.818 ( 1.743 4.510 2.906) 5.641 3.878 ( -0.334 1.037 -5.228) 5.340 3.982 ( 2.215 -3.430 4.094) 5.782 4.043 ( 0.483 -10.258 1.519) 10.381 4.092 ( -2.559 -0.356 0.685) 2.673 4.103 ( 3.712 4.783 3.900) 7.202 4.264 ( -1.002 2.242 -1.784) 3.036 4.302 ( -3.525 -5.548 0.715) 6.612 4.349 ( 3.662 -6.635 -1.526) 7.731 4.408 ( -1.739 -6.156 -4.937) 8.080 4.886 ( 7.041 1.945 0.494) 7.321 4.911 ( 4.203 -0.776 1.244) 4.452 4.970 ( -0.942 1.104 0.081) 1.454 4.999 ( -3.025 -1.101 -0.557) 3.267 5.291 ( 4.700 10.686 -0.912) 11.710 5.364 ( -0.983 10.530 -0.396) 10.584 5.462 ( 4.300 -4.130 0.300) 5.970 5.483 ( 1.278 3.708 -0.025) 3.922 5.525 ( -3.056 11.157 -6.302) 13.173 5.566 ( -1.062 0.899 -1.760) 2.243 5.749 ( -3.145 -11.206 -2.352) 11.874 5.774 ( -4.686 -11.191 -3.674) 12.677 6.224 ( 0.711 5.347 5.574) 7.756 6.239 ( -0.620 5.228 6.306) 8.215 6.364 ( 1.182 -8.543 6.933) 11.066 6.382 ( -0.257 -9.117 8.562) 12.509 8.028 ( 12.045 1.515 -12.911) 17.722 8.051 ( 13.394 -0.953 -13.709) 19.190 8.342 ( -17.352 4.620 -18.252) 25.605 8.393 ( -19.283 -1.424 -20.269) 28.012 8.816 ( -1.511 26.426 -2.257) 26.566 8.823 ( -1.691 29.548 -1.835) 29.653 9.359 ( 1.815 -25.686 -0.799) 25.762 9.416 ( -3.605 -27.124 -1.828) 27.424 9.807 ( 15.563 9.512 15.565) 23.977 10.016 ( 15.278 -10.077 17.621) 25.406 10.042 ( -6.515 8.486 9.150) 14.078 10.240 ( -5.708 -9.971 11.500) 16.256 ======================= Grid point 105 (37/48) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( 0.000 0.000 8.961) 8.961 1.350 ( 0.000 0.000 1.538) 1.538 1.579 ( 0.000 0.000 21.602) 21.602 1.624 ( 0.000 0.000 13.573) 13.573 1.665 ( 0.000 0.000 -1.458) 1.458 1.737 ( 0.000 0.000 7.131) 7.131 1.744 ( 0.000 0.000 -11.527) 11.527 1.847 ( 0.000 0.000 -2.927) 2.927 1.877 ( 0.000 0.000 -11.586) 11.586 1.993 ( 0.000 0.000 -18.464) 18.464 2.269 ( 0.000 0.000 3.146) 3.146 2.316 ( 0.000 0.000 15.901) 15.901 2.376 ( 0.000 0.000 -7.700) 7.700 2.576 ( 0.000 0.000 4.154) 4.154 2.592 ( 0.000 0.000 -12.763) 12.763 2.658 ( 0.000 0.000 -3.874) 3.874 2.727 ( 0.000 0.000 23.274) 23.274 3.138 ( 0.000 0.000 -15.653) 15.653 3.184 ( 0.000 0.000 26.986) 26.986 3.567 ( 0.000 0.000 12.851) 12.851 3.586 ( 0.000 0.000 4.980) 4.980 3.694 ( 0.000 0.000 -0.172) 0.172 3.748 ( 0.000 0.000 -25.588) 25.588 3.801 ( 0.000 0.000 -10.333) 10.333 3.830 ( 0.000 0.000 4.526) 4.526 3.970 ( 0.000 0.000 6.428) 6.428 4.003 ( 0.000 0.000 6.823) 6.823 4.051 ( 0.000 0.000 -12.058) 12.058 4.164 ( 0.000 0.000 0.507) 0.507 4.275 ( 0.000 0.000 -5.960) 5.960 4.437 ( 0.000 0.000 8.289) 8.289 4.568 ( 0.000 0.000 -3.254) 3.254 4.696 ( 0.000 0.000 6.688) 6.688 4.791 ( 0.000 0.000 1.540) 1.540 4.834 ( 0.000 0.000 12.923) 12.923 4.868 ( 0.000 0.000 3.239) 3.239 4.975 ( 0.000 0.000 -3.058) 3.058 5.039 ( 0.000 0.000 -5.036) 5.036 5.440 ( 0.000 0.000 3.486) 3.486 5.499 ( 0.000 0.000 -3.257) 3.257 5.566 ( 0.000 0.000 8.775) 8.775 5.582 ( 0.000 0.000 7.090) 7.090 6.109 ( 0.000 0.000 -7.035) 7.035 6.145 ( 0.000 0.000 3.702) 3.702 6.145 ( 0.000 0.000 -9.911) 9.911 6.150 ( 0.000 0.000 3.227) 3.227 6.668 ( 0.000 0.000 4.462) 4.462 6.679 ( 0.000 0.000 3.268) 3.268 7.892 ( 0.000 0.000 1.495) 1.495 7.909 ( 0.000 0.000 -0.188) 0.188 8.691 ( 0.000 0.000 21.893) 21.893 8.777 ( 0.000 0.000 21.460) 21.460 8.925 ( 0.000 0.000 21.151) 21.151 9.107 ( 0.000 0.000 -17.079) 17.079 9.224 ( 0.000 0.000 -19.944) 19.944 9.359 ( 0.000 0.000 -19.345) 19.345 9.527 ( 0.000 0.000 20.249) 20.249 9.891 ( 0.000 0.000 -14.017) 14.017 10.048 ( 0.000 0.000 5.439) 5.439 10.194 ( 0.000 0.000 -8.533) 8.533 ======================= Grid point 106 (38/48) ======================= q-point: ( 0.14 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( -4.599 0.000 7.097) 8.457 1.367 ( 4.760 0.000 8.552) 9.787 1.555 ( -11.305 0.000 -9.609) 14.837 1.607 ( 2.862 0.000 18.986) 19.201 1.623 ( 6.984 0.000 -3.623) 7.868 1.830 ( 8.587 0.000 8.618) 12.165 1.856 ( 10.754 0.000 8.462) 13.684 1.954 ( 5.168 0.000 -10.593) 11.786 2.010 ( 5.969 0.000 -10.243) 11.855 2.061 ( 9.803 0.000 -7.909) 12.596 2.156 ( -1.296 0.000 -0.455) 1.374 2.237 ( -5.413 0.000 -6.811) 8.700 2.538 ( 12.823 0.000 10.623) 16.651 2.588 ( 1.465 0.000 4.707) 4.930 2.668 ( 1.049 0.000 -1.292) 1.664 2.737 ( 8.745 0.000 -8.968) 12.526 2.739 ( 0.883 0.000 20.636) 20.655 3.143 ( 0.473 0.000 -15.797) 15.804 3.193 ( 0.949 0.000 26.519) 26.536 3.413 ( -12.265 0.000 11.112) 16.550 3.537 ( -4.247 0.000 4.874) 6.465 3.644 ( -12.258 0.000 -9.803) 15.696 3.677 ( -2.425 0.000 -6.574) 7.007 3.750 ( 0.068 0.000 -22.272) 22.272 3.849 ( 2.258 0.000 8.969) 9.249 3.964 ( 1.489 0.000 9.046) 9.168 4.065 ( 0.880 0.000 -10.447) 10.484 4.148 ( 7.385 0.000 -4.043) 8.419 4.251 ( 7.632 0.000 3.279) 8.306 4.313 ( 4.134 0.000 -2.725) 4.952 4.443 ( 0.584 0.000 7.710) 7.732 4.575 ( 0.296 0.000 -4.510) 4.520 4.720 ( 1.872 0.000 4.617) 4.982 4.807 ( 0.538 0.000 -1.351) 1.454 4.846 ( 1.504 0.000 13.275) 13.360 4.915 ( 3.965 0.000 3.481) 5.276 4.979 ( 0.136 0.000 -1.355) 1.362 5.058 ( 1.340 0.000 -6.268) 6.410 5.384 ( -5.008 0.000 1.191) 5.148 5.417 ( -7.582 0.000 -2.524) 7.991 5.550 ( -0.112 0.000 9.834) 9.835 5.602 ( 1.111 0.000 4.632) 4.763 6.097 ( -1.242 0.000 -6.430) 6.548 6.124 ( -2.023 0.000 -8.579) 8.814 6.143 ( 0.055 0.000 3.690) 3.690 6.156 ( 0.558 0.000 2.601) 2.660 6.682 ( 1.540 0.000 4.895) 5.131 6.714 ( 3.565 0.000 1.803) 3.995 7.893 ( -0.148 0.000 1.936) 1.941 7.914 ( 0.471 0.000 -0.305) 0.561 8.417 ( -19.440 0.000 18.640) 26.932 8.448 ( -18.486 0.000 22.031) 28.760 8.835 ( -22.533 0.000 -21.742) 31.312 8.896 ( -17.966 0.000 -21.443) 27.975 9.273 ( 17.731 0.000 19.836) 26.605 9.635 ( 13.081 0.000 -15.470) 20.259 9.753 ( 16.201 0.000 18.380) 24.501 10.009 ( 3.152 0.000 -2.250) 3.872 10.107 ( 6.110 0.000 -3.633) 7.109 10.215 ( 7.374 0.000 -5.757) 9.355 ======================= Grid point 107 (39/48) ======================= q-point: ( 0.29 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( -4.940 0.000 4.548) 6.715 1.340 ( -8.996 0.000 -9.054) 12.764 1.430 ( 0.223 0.000 11.130) 11.132 1.683 ( 4.280 0.000 12.422) 13.138 1.716 ( -4.121 0.000 -15.827) 16.355 1.935 ( -3.039 0.000 -12.249) 12.620 1.971 ( 9.617 0.000 14.462) 17.368 2.120 ( 14.077 0.000 11.107) 17.932 2.175 ( 9.695 0.000 8.110) 12.639 2.281 ( 9.754 0.000 -12.931) 16.197 2.284 ( 15.352 0.000 -4.794) 16.083 2.366 ( 11.767 0.000 -7.435) 13.919 2.639 ( 3.359 0.000 4.798) 5.857 2.700 ( 1.919 0.000 3.091) 3.638 2.757 ( 1.156 0.000 16.032) 16.074 2.765 ( 7.293 0.000 5.256) 8.990 2.861 ( 2.794 0.000 -2.448) 3.714 3.151 ( -0.252 0.000 -17.455) 17.456 3.159 ( -10.625 0.000 8.989) 13.917 3.228 ( 0.952 0.000 18.194) 18.219 3.393 ( -9.056 0.000 -1.749) 9.223 3.436 ( -5.105 0.000 5.623) 7.595 3.593 ( -5.613 0.000 -9.354) 10.909 3.772 ( 1.048 0.000 -20.837) 20.864 3.909 ( 3.128 0.000 8.020) 8.609 4.005 ( 3.666 0.000 11.378) 11.954 4.066 ( -1.128 0.000 -7.150) 7.239 4.254 ( 4.453 0.000 -11.990) 12.790 4.407 ( 6.289 0.000 3.455) 7.176 4.441 ( 6.992 0.000 0.441) 7.006 4.459 ( 1.061 0.000 5.521) 5.622 4.566 ( -1.296 0.000 -4.815) 4.987 4.720 ( -4.322 0.000 1.279) 4.507 4.776 ( -3.248 0.000 -2.828) 4.307 4.901 ( 3.717 0.000 10.443) 11.084 4.971 ( 0.566 0.000 2.094) 2.169 4.994 ( 1.799 0.000 0.031) 1.799 5.071 ( -0.371 0.000 -5.881) 5.893 5.238 ( -7.713 0.000 -0.301) 7.719 5.279 ( -5.047 0.000 -3.380) 6.074 5.583 ( 3.232 0.000 6.981) 7.693 5.627 ( 1.577 0.000 2.360) 2.838 6.057 ( -2.711 0.000 -4.105) 4.920 6.071 ( -2.959 0.000 -5.312) 6.080 6.153 ( 0.893 0.000 3.369) 3.485 6.171 ( 0.804 0.000 1.775) 1.948 6.741 ( 4.489 0.000 6.591) 7.975 6.822 ( 6.657 0.000 -0.503) 6.676 7.861 ( -3.751 0.000 4.367) 5.757 7.918 ( -0.596 0.000 -1.162) 1.306 8.085 ( -15.494 0.000 16.469) 22.612 8.118 ( -8.458 0.000 8.010) 11.649 8.395 ( -19.556 0.000 -18.603) 26.991 8.489 ( -21.021 0.000 -21.971) 30.407 9.586 ( 12.934 0.000 14.610) 19.512 9.826 ( 5.816 0.000 -8.858) 10.597 9.905 ( 0.437 0.000 4.519) 4.540 10.013 ( -3.279 0.000 -5.785) 6.649 10.316 ( 16.881 0.000 13.120) 21.380 10.491 ( 13.580 0.000 -2.940) 13.894 ======================= Grid point 108 (40/48) ======================= q-point: ( 0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 0.017 0.000 0.842) 0.842 1.199 ( -4.802 0.000 -3.775) 6.108 1.444 ( 2.612 0.000 1.776) 3.158 1.556 ( -8.178 0.000 -8.239) 11.609 1.771 ( 4.383 0.000 3.784) 5.791 1.859 ( -4.256 0.000 -4.741) 6.372 2.214 ( 11.818 0.000 12.444) 17.162 2.353 ( 1.219 0.000 10.410) 10.481 2.376 ( 10.198 0.000 12.312) 15.987 2.466 ( 10.013 0.000 -10.319) 14.379 2.483 ( 1.409 0.000 4.428) 4.646 2.557 ( 4.428 0.000 -8.026) 9.166 2.704 ( 2.345 0.000 5.061) 5.578 2.725 ( 0.202 0.000 7.917) 7.919 2.779 ( -1.921 0.000 5.255) 5.595 2.831 ( -5.054 0.000 0.165) 5.057 2.855 ( 10.284 0.000 -0.394) 10.292 3.043 ( -0.768 0.000 1.071) 1.318 3.075 ( -8.511 0.000 -13.655) 16.090 3.111 ( -7.289 0.000 -5.061) 8.874 3.386 ( 1.353 0.000 1.362) 1.919 3.470 ( -5.949 0.000 -6.287) 8.655 3.488 ( 12.378 0.000 13.760) 18.508 3.710 ( -7.859 0.000 -5.466) 9.573 3.966 ( 2.654 0.000 2.272) 3.494 4.022 ( -2.825 0.000 -3.179) 4.253 4.176 ( 12.836 0.000 5.459) 13.949 4.361 ( 5.804 0.000 -9.457) 11.096 4.451 ( -9.883 0.000 -1.446) 9.988 4.471 ( -1.390 0.000 -1.545) 2.078 4.489 ( 1.859 0.000 1.671) 2.499 4.530 ( -2.066 0.000 -2.303) 3.094 4.618 ( 0.629 0.000 1.118) 1.283 4.681 ( -5.228 0.000 -4.933) 7.188 4.980 ( 3.766 0.000 4.132) 5.591 4.984 ( 1.000 0.000 0.848) 1.311 5.003 ( -0.603 0.000 -0.803) 1.005 5.043 ( -2.317 0.000 -1.932) 3.017 5.165 ( -0.015 0.000 -0.042) 0.044 5.199 ( -2.925 0.000 -3.191) 4.329 5.651 ( 2.612 0.000 2.366) 3.524 5.664 ( 1.382 0.000 1.084) 1.756 6.005 ( -1.588 0.000 -0.861) 1.807 6.015 ( -2.248 0.000 -1.723) 2.832 6.173 ( 0.889 0.000 2.559) 2.709 6.182 ( 0.108 0.000 1.780) 1.784 6.855 ( 6.028 0.000 8.443) 10.374 6.921 ( 1.116 0.000 3.782) 3.943 7.796 ( -0.330 0.000 -0.080) 0.339 7.862 ( -5.026 0.000 -4.774) 6.932 7.909 ( 0.123 0.000 -0.194) 0.230 8.056 ( 0.292 0.000 -0.054) 0.297 8.096 ( -16.465 0.000 -16.638) 23.407 8.116 ( -7.139 0.000 -7.419) 10.296 9.789 ( 7.179 0.000 7.180) 10.153 9.873 ( -1.048 0.000 -1.004) 1.451 9.904 ( 0.561 0.000 0.477) 0.736 9.941 ( -3.033 0.000 -3.047) 4.300 10.604 ( 9.613 0.000 9.557) 13.556 10.670 ( 3.194 0.000 3.162) 4.494 ======================= Grid point 112 (41/48) ======================= q-point: ( 0.00 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 0.000 -7.019 5.370) 8.838 1.291 ( 0.000 -0.283 4.462) 4.471 1.529 ( 0.000 -3.572 11.028) 11.592 1.599 ( 0.000 -9.681 -7.962) 12.535 1.614 ( 0.000 -4.835 -1.192) 4.980 1.662 ( 0.000 2.523 9.562) 9.889 1.738 ( 0.000 -0.294 6.579) 6.586 1.804 ( 0.000 -2.421 -1.515) 2.856 1.846 ( 0.000 -11.111 -11.297) 15.846 1.920 ( 0.000 2.185 -9.774) 10.015 2.176 ( 0.000 -7.597 -1.687) 7.782 2.187 ( 0.000 -12.193 -2.842) 12.520 2.554 ( 0.000 20.242 12.271) 23.671 2.684 ( 0.000 12.653 4.950) 13.587 2.765 ( 0.000 9.911 10.731) 14.608 2.878 ( 0.000 14.941 -5.737) 16.004 2.898 ( 0.000 14.616 1.967) 14.748 3.119 ( 0.000 -1.903 16.445) 16.555 3.258 ( 0.000 6.032 -4.277) 7.394 3.496 ( 0.000 -6.158 10.884) 12.506 3.644 ( 0.000 -6.341 -0.596) 6.369 3.670 ( 0.000 6.547 2.379) 6.966 3.719 ( 0.000 -3.399 -21.908) 22.170 3.758 ( 0.000 -2.854 -5.653) 6.333 3.870 ( 0.000 0.049 2.926) 2.926 3.938 ( 0.000 0.011 0.753) 0.753 3.942 ( 0.000 -5.274 2.217) 5.721 4.012 ( 0.000 -6.636 -0.847) 6.690 4.144 ( 0.000 2.691 -3.442) 4.369 4.207 ( 0.000 -4.805 -0.323) 4.816 4.375 ( 0.000 -4.922 1.932) 5.287 4.485 ( 0.000 -8.892 -6.219) 10.851 4.706 ( 0.000 2.237 8.042) 8.347 4.808 ( 0.000 0.966 1.992) 2.214 4.892 ( 0.000 1.880 4.113) 4.522 4.926 ( 0.000 7.905 5.886) 9.855 5.101 ( 0.000 8.418 -0.446) 8.430 5.126 ( 0.000 6.730 -0.860) 6.785 5.428 ( 0.000 0.915 5.487) 5.562 5.517 ( 0.000 3.024 -1.344) 3.310 5.610 ( 0.000 1.860 6.570) 6.828 5.622 ( 0.000 4.441 3.364) 5.571 6.025 ( 0.000 -6.993 -3.218) 7.698 6.078 ( 0.000 -5.127 -7.114) 8.769 6.188 ( 0.000 2.861 0.945) 3.014 6.193 ( 0.000 2.934 1.028) 3.109 6.572 ( 0.000 -8.620 3.989) 9.498 6.577 ( 0.000 -7.652 3.475) 8.404 8.152 ( 0.000 22.346 0.969) 22.367 8.162 ( 0.000 24.043 0.264) 24.044 8.693 ( 0.000 0.205 21.691) 21.692 8.775 ( 0.000 0.171 20.764) 20.764 8.957 ( 0.000 3.171 20.980) 21.219 9.101 ( 0.000 -0.634 -15.483) 15.496 9.220 ( 0.000 -0.345 -19.105) 19.108 9.371 ( 0.000 -0.435 -9.592) 9.602 9.482 ( 0.000 -2.262 10.724) 10.960 9.833 ( 0.000 -5.467 -14.867) 15.840 9.878 ( 0.000 -16.253 4.971) 16.996 10.014 ( 0.000 -17.450 -7.713) 19.079 ======================= Grid point 113 (42/48) ======================= q-point: ( 0.14 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 0.649 -3.154 3.790) 4.973 1.332 ( 3.410 -0.899 6.429) 7.333 1.489 ( -5.231 -5.015 -5.784) 9.272 1.597 ( 1.174 -1.617 -5.201) 5.572 1.645 ( 7.696 0.037 10.290) 12.849 1.776 ( 5.566 -3.193 10.182) 12.035 1.816 ( 7.624 -4.872 0.370) 9.056 1.885 ( 8.835 -1.761 2.645) 9.389 1.941 ( 10.622 -5.340 -4.103) 12.577 2.047 ( 8.737 -2.159 -11.161) 14.338 2.152 ( -1.182 -10.226 -1.764) 10.444 2.177 ( 0.741 -3.812 -4.547) 5.980 2.491 ( -2.343 8.052 6.414) 10.558 2.604 ( -7.275 8.498 -4.622) 12.104 2.791 ( -0.671 6.292 19.177) 20.194 2.896 ( 8.157 16.011 6.346) 19.057 3.069 ( 6.887 16.196 -2.922) 17.841 3.150 ( 3.780 2.381 12.207) 12.999 3.242 ( -2.529 2.672 0.530) 3.717 3.317 ( -10.660 -6.256 7.368) 14.389 3.472 ( -10.428 -6.210 -5.704) 13.411 3.693 ( -5.478 5.180 0.037) 7.540 3.719 ( 0.607 -1.937 -20.430) 20.531 3.763 ( -1.472 5.462 -3.649) 6.731 3.886 ( 2.751 3.025 5.543) 6.888 3.950 ( 2.045 -1.393 7.223) 7.635 4.030 ( 6.629 -5.854 -2.845) 9.290 4.100 ( 6.224 -4.602 -3.858) 8.649 4.205 ( 4.856 -1.829 -0.274) 5.196 4.219 ( 1.720 -6.246 -2.349) 6.891 4.394 ( 2.026 -5.525 2.028) 6.225 4.469 ( -1.025 -7.656 -3.570) 8.509 4.743 ( 3.210 2.259 6.144) 7.291 4.820 ( 0.721 1.410 0.312) 1.614 4.936 ( 3.444 1.602 4.749) 6.082 4.968 ( 3.678 6.814 4.841) 9.132 5.079 ( -1.964 8.028 0.321) 8.271 5.135 ( 0.612 6.185 -2.380) 6.655 5.397 ( -3.079 2.875 2.808) 5.062 5.467 ( -5.552 5.582 -3.447) 8.595 5.570 ( -2.406 1.542 7.586) 8.106 5.612 ( -0.564 0.788 4.024) 4.139 6.012 ( -1.318 -7.127 -3.301) 7.964 6.051 ( -2.563 -5.786 -6.342) 8.959 6.189 ( 0.172 3.106 1.474) 3.442 6.199 ( 0.692 3.138 0.824) 3.317 6.588 ( 1.168 -7.919 3.867) 8.890 6.600 ( 2.866 -9.146 2.777) 9.978 8.136 ( -3.387 19.898 2.803) 20.378 8.150 ( -0.420 21.439 0.509) 21.449 8.414 ( -19.469 -0.468 19.533) 27.583 8.472 ( -15.856 4.416 18.123) 24.482 8.834 ( -22.005 -0.259 -21.324) 30.643 8.891 ( -17.960 -0.043 -20.723) 27.423 9.313 ( 18.424 3.841 19.838) 27.345 9.648 ( 14.698 -2.639 -0.834) 14.957 9.706 ( 13.762 -0.865 3.168) 14.148 9.864 ( 2.023 -14.645 3.046) 15.094 9.972 ( 2.127 -14.306 -5.612) 15.514 10.103 ( 14.842 -8.346 -7.771) 18.717 ======================= Grid point 114 (43/48) ======================= q-point: ( 0.29 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( -4.475 2.232 3.804) 6.283 1.335 ( -7.306 -0.114 -8.248) 11.019 1.465 ( 5.272 4.017 5.546) 8.643 1.633 ( -0.101 -3.151 -8.942) 9.481 1.754 ( 3.019 2.381 13.955) 14.475 1.916 ( 9.377 -3.577 9.827) 14.046 2.032 ( 9.119 -3.189 -1.755) 9.819 2.086 ( 6.368 -7.244 5.451) 11.079 2.097 ( 1.399 -1.517 -6.253) 6.585 2.182 ( 10.808 -8.529 -7.685) 15.768 2.243 ( 7.967 0.023 0.510) 7.983 2.319 ( 12.842 -2.322 -3.938) 13.631 2.516 ( 3.724 -3.348 0.641) 5.049 2.540 ( 5.618 -1.330 -1.739) 6.029 2.784 ( -0.516 3.820 19.716) 20.089 2.958 ( -3.298 4.026 9.554) 10.880 3.015 ( -9.088 -5.662 4.200) 11.502 3.144 ( -6.622 -2.451 -9.015) 11.451 3.204 ( -2.270 8.836 -0.926) 9.170 3.276 ( -2.708 8.141 -11.245) 14.144 3.354 ( 8.227 6.558 17.195) 20.158 3.572 ( -4.647 8.007 3.447) 9.878 3.691 ( -4.737 7.632 -7.956) 11.999 3.765 ( 3.602 0.999 -17.781) 18.170 3.958 ( 4.006 3.964 7.491) 9.374 3.974 ( 0.918 -2.030 8.826) 9.103 4.114 ( 0.655 3.638 -6.611) 7.575 4.197 ( 1.834 -5.879 -9.563) 11.374 4.246 ( 3.155 -10.347 5.482) 12.127 4.338 ( 4.932 -6.857 -3.256) 9.052 4.459 ( 3.499 -7.007 1.089) 7.908 4.466 ( 1.950 -3.827 0.467) 4.321 4.796 ( 0.550 3.840 3.640) 5.320 4.841 ( 2.123 3.677 -1.233) 4.421 4.989 ( 0.663 -0.283 1.836) 1.973 5.008 ( -2.644 4.278 0.047) 5.030 5.054 ( 2.590 9.803 5.537) 11.553 5.152 ( 0.866 6.817 -3.135) 7.553 5.309 ( -8.251 8.079 -2.609) 11.838 5.313 ( -4.694 5.234 -2.406) 7.431 5.564 ( 1.909 -1.965 6.675) 7.216 5.613 ( 0.787 -1.573 1.859) 2.559 5.971 ( -2.800 -7.480 -2.828) 8.473 5.985 ( -3.701 -7.268 -4.149) 9.151 6.199 ( 0.861 3.461 2.439) 4.320 6.218 ( 0.941 3.591 0.793) 3.796 6.632 ( 3.352 -9.095 5.279) 11.037 6.685 ( 5.062 -11.009 0.863) 12.148 7.977 ( -10.170 5.327 8.845) 14.493 8.064 ( -13.831 -0.727 14.090) 19.757 8.122 ( -4.139 16.338 -3.196) 17.154 8.280 ( -3.442 18.246 2.810) 18.779 8.404 ( -18.813 1.154 -17.699) 25.856 8.509 ( -17.673 3.930 -18.447) 25.847 9.644 ( 13.813 5.491 14.846) 21.008 9.766 ( -0.348 -13.805 3.313) 14.201 9.861 ( -3.328 -14.921 -5.193) 16.146 9.887 ( 6.484 5.621 -8.286) 11.929 10.220 ( 18.118 -8.735 14.621) 24.867 10.415 ( 13.309 -7.051 -3.883) 15.554 ======================= Grid point 115 (44/48) ======================= q-point: ( 0.43 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( -0.214 2.734 0.445) 2.779 1.208 ( -4.646 1.984 -3.885) 6.373 1.533 ( 2.217 8.537 1.753) 8.992 1.588 ( -3.224 4.386 -3.447) 6.443 1.856 ( 6.805 4.490 6.008) 10.128 1.995 ( -6.300 10.089 -5.075) 12.932 2.076 ( 5.362 -12.203 2.877) 13.636 2.131 ( -0.164 -17.096 0.132) 17.097 2.234 ( 6.728 -11.624 3.922) 13.992 2.308 ( 1.183 -9.832 -1.323) 9.991 2.476 ( 11.000 0.381 10.771) 15.400 2.552 ( 8.611 0.715 7.791) 11.635 2.632 ( 3.240 -3.143 4.362) 6.277 2.728 ( 7.982 -2.609 -4.674) 9.611 2.789 ( -1.078 -7.060 5.964) 9.305 2.806 ( -5.289 -1.797 4.315) 7.058 2.909 ( -0.383 1.124 -1.994) 2.320 3.031 ( -0.097 -2.716 -1.672) 3.191 3.087 ( -9.250 5.248 -7.689) 13.123 3.153 ( -8.195 5.587 -9.678) 13.858 3.519 ( 2.935 7.104 2.559) 8.101 3.593 ( -2.906 9.370 -3.246) 10.334 3.611 ( 8.321 13.850 8.089) 18.069 3.771 ( -4.498 7.988 -2.560) 9.518 4.017 ( 2.871 3.044 1.893) 4.592 4.050 ( 2.929 -3.186 -0.008) 4.327 4.099 ( 1.150 0.229 -1.248) 1.712 4.184 ( -2.873 -12.118 -6.405) 14.005 4.312 ( 2.931 -5.819 2.443) 6.959 4.363 ( -1.552 -2.351 -2.926) 4.061 4.511 ( 2.457 -5.228 0.816) 5.834 4.530 ( 1.284 -6.124 -0.542) 6.281 4.791 ( 0.643 10.240 0.771) 10.289 4.845 ( -3.295 10.958 -3.955) 12.107 4.953 ( 0.666 -0.881 1.402) 1.785 4.988 ( -1.694 -0.536 -1.577) 2.376 5.107 ( 2.410 8.732 3.603) 9.749 5.154 ( -1.480 9.000 0.206) 9.123 5.203 ( -0.938 5.392 -2.219) 5.905 5.235 ( -2.936 5.731 -4.083) 7.625 5.622 ( 2.754 -3.115 2.567) 4.886 5.639 ( 1.082 -2.590 0.807) 2.921 5.912 ( -2.067 -8.244 -1.069) 8.566 5.919 ( -2.474 -8.385 -1.758) 8.918 6.219 ( 0.950 3.699 2.536) 4.585 6.229 ( 0.056 3.852 1.675) 4.201 6.715 ( 4.267 -11.397 6.594) 13.841 6.759 ( 0.964 -12.864 3.460) 13.356 7.856 ( -0.576 2.714 -0.368) 2.799 7.907 ( 0.098 -0.213 -0.271) 0.358 7.958 ( -9.635 4.998 -9.236) 14.252 8.066 ( -13.840 -1.184 -13.977) 19.705 8.267 ( 0.104 21.025 -0.106) 21.026 8.295 ( -3.654 18.287 -3.883) 19.048 9.760 ( 0.424 -14.325 0.409) 14.337 9.791 ( -2.533 -14.491 -2.484) 14.919 9.863 ( 7.331 6.877 7.299) 12.422 9.946 ( -0.655 7.069 -0.636) 7.128 10.514 ( 9.705 -8.415 9.610) 16.042 10.585 ( 2.801 -8.022 2.735) 8.926 ======================= Grid point 119 (45/48) ======================= q-point: ( 0.00 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 0.000 0.875 -0.872) 1.235 1.246 ( 0.000 -4.369 -6.139) 7.535 1.462 ( 0.000 -1.294 4.343) 4.531 1.472 ( 0.000 -1.408 1.153) 1.820 1.528 ( 0.000 -3.193 -2.908) 4.318 1.574 ( 0.000 -9.390 -6.699) 11.534 1.757 ( 0.000 0.328 5.347) 5.358 1.768 ( 0.000 -1.052 3.815) 3.958 1.784 ( 0.000 6.563 8.605) 10.822 1.942 ( 0.000 -5.309 -0.123) 5.311 1.981 ( 0.000 -2.257 -6.253) 6.648 2.044 ( 0.000 -5.142 -5.644) 7.635 2.892 ( 0.000 7.593 18.152) 19.676 2.953 ( 0.000 9.306 7.370) 11.871 3.014 ( 0.000 13.074 7.493) 15.069 3.115 ( 0.000 9.407 20.323) 22.394 3.139 ( 0.000 7.892 2.562) 8.298 3.201 ( 0.000 13.897 -5.565) 14.970 3.336 ( 0.000 -2.570 -3.085) 4.016 3.373 ( 0.000 -0.847 -1.128) 1.411 3.473 ( 0.000 -9.935 -3.720) 10.608 3.499 ( 0.000 -18.470 8.831) 20.472 3.669 ( 0.000 -2.745 -22.222) 22.391 3.709 ( 0.000 -6.511 -11.619) 13.319 3.858 ( 0.000 3.367 5.756) 6.668 3.888 ( 0.000 0.926 5.602) 5.678 3.955 ( 0.000 -0.119 3.933) 3.935 3.978 ( 0.000 0.442 -2.266) 2.309 4.153 ( 0.000 0.944 -0.532) 1.083 4.192 ( 0.000 0.861 -6.394) 6.451 4.288 ( 0.000 -2.969 -3.556) 4.633 4.310 ( 0.000 -6.847 -4.358) 8.116 4.756 ( 0.000 2.722 8.414) 8.844 4.805 ( 0.000 -1.607 7.195) 7.372 4.935 ( 0.000 2.800 0.533) 2.850 4.992 ( 0.000 -1.631 -1.252) 2.056 5.242 ( 0.000 3.696 3.060) 4.798 5.242 ( 0.000 4.092 2.836) 4.978 5.548 ( 0.000 9.605 3.785) 10.324 5.592 ( 0.000 2.647 3.023) 4.018 5.641 ( 0.000 2.189 6.576) 6.931 5.738 ( 0.000 5.989 -4.287) 7.365 5.845 ( 0.000 -9.177 -1.077) 9.240 5.938 ( 0.000 -8.590 -8.249) 11.910 6.270 ( 0.000 5.045 2.418) 5.595 6.272 ( 0.000 5.680 2.096) 6.055 6.401 ( 0.000 -7.800 3.880) 8.712 6.413 ( 0.000 -8.022 2.507) 8.405 8.640 ( 0.000 11.859 12.700) 17.376 8.673 ( 0.000 13.006 12.474) 18.021 8.724 ( 0.000 16.515 10.102) 19.360 8.876 ( 0.000 18.411 6.436) 19.503 9.040 ( 0.000 4.468 18.092) 18.636 9.068 ( 0.000 -4.137 -8.633) 9.573 9.219 ( 0.000 0.597 -15.319) 15.330 9.298 ( 0.000 -4.248 6.336) 7.629 9.387 ( 0.000 -19.482 4.341) 19.959 9.535 ( 0.000 -27.373 -4.897) 27.807 9.587 ( 0.000 1.067 -11.991) 12.038 9.705 ( 0.000 -7.493 -15.125) 16.879 ======================= Grid point 120 (46/48) ======================= q-point: ( 0.14 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 5.982 0.545 -1.011) 6.091 1.308 ( 4.624 -3.665 -6.151) 8.523 1.451 ( 0.411 4.200 2.090) 4.710 1.545 ( 1.017 -2.613 -6.368) 6.958 1.601 ( 9.638 -2.821 3.684) 10.697 1.665 ( 9.160 -9.478 -2.627) 13.440 1.789 ( 0.453 4.342 7.959) 9.077 1.864 ( 8.342 -0.878 3.353) 9.033 1.877 ( 9.236 -0.343 7.383) 11.830 1.934 ( -1.482 -8.045 2.813) 8.650 2.041 ( 8.622 -0.161 -7.172) 11.216 2.076 ( 4.930 -3.829 -6.809) 9.238 2.745 ( -11.366 14.139 6.103) 19.140 2.841 ( -9.200 10.016 1.933) 13.737 2.928 ( -5.457 6.508 13.041) 15.563 3.011 ( -1.789 -2.438 15.890) 16.175 3.074 ( -13.038 -8.626 5.404) 16.541 3.186 ( -11.268 -9.642 -5.560) 15.838 3.366 ( 12.103 14.938 11.776) 22.545 3.399 ( 3.820 8.262 -7.432) 11.751 3.453 ( 1.158 5.643 -12.304) 13.586 3.691 ( 4.300 1.625 -11.294) 12.194 3.745 ( 10.999 -12.733 7.861) 18.572 3.782 ( -0.577 -2.273 3.334) 4.077 3.866 ( 2.165 2.421 -1.510) 3.582 3.921 ( 7.564 -2.354 -6.171) 10.042 3.994 ( 1.340 2.655 2.876) 4.137 4.018 ( 4.054 0.660 3.042) 5.111 4.117 ( -0.856 -3.429 -1.938) 4.030 4.168 ( -2.297 -4.729 -7.470) 9.135 4.296 ( 1.303 -0.858 -0.975) 1.840 4.346 ( 1.714 -4.577 -3.853) 6.224 4.789 ( 2.940 2.424 6.749) 7.750 4.830 ( 2.066 -0.999 5.169) 5.656 4.955 ( 1.666 1.703 1.012) 2.589 5.007 ( 1.133 -2.251 -1.223) 2.801 5.237 ( -0.030 5.375 3.000) 6.156 5.251 ( 1.253 3.881 1.927) 4.511 5.539 ( -1.110 8.231 3.563) 9.038 5.581 ( -0.892 3.494 2.153) 4.200 5.596 ( -4.092 1.972 5.423) 7.074 5.681 ( -5.350 7.970 -4.675) 10.677 5.826 ( -1.734 -10.540 -1.042) 10.732 5.897 ( -3.885 -9.403 -6.975) 12.336 6.275 ( 0.378 5.671 2.253) 6.114 6.281 ( 1.021 5.236 1.795) 5.629 6.418 ( 1.676 -8.240 3.025) 8.936 6.419 ( 0.732 -8.132 2.801) 8.632 8.367 ( -18.920 2.931 18.174) 26.398 8.396 ( -19.770 -0.871 20.050) 28.171 8.640 ( -8.122 21.041 -5.201) 23.146 8.798 ( -16.123 6.183 -14.727) 22.695 8.854 ( -5.578 21.574 -5.921) 23.057 8.946 ( -12.228 9.623 -13.604) 20.669 9.376 ( 4.543 -17.981 5.609) 19.376 9.387 ( 9.449 -12.325 8.652) 17.777 9.504 ( 7.209 -12.186 8.295) 16.410 9.621 ( 16.914 -13.042 15.240) 26.238 9.796 ( 14.479 6.506 -13.321) 20.723 9.943 ( 16.437 -7.834 -11.980) 21.796 ======================= Grid point 121 (47/48) ======================= q-point: ( 0.29 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 0.356 8.390 -0.107) 8.399 1.364 ( -0.336 3.310 -3.982) 5.189 1.520 ( 6.890 -1.434 1.459) 7.187 1.602 ( 4.815 -4.938 -6.566) 9.523 1.739 ( 0.568 -0.713 4.423) 4.516 1.770 ( -0.909 -1.905 2.370) 3.174 1.829 ( 6.808 -8.436 6.029) 12.404 1.953 ( 6.439 -11.258 -4.252) 13.649 2.079 ( 9.690 4.376 7.482) 13.001 2.130 ( 13.732 -0.288 7.110) 15.466 2.267 ( 12.790 0.851 -3.665) 13.332 2.301 ( 15.159 -1.479 -5.017) 16.036 2.578 ( -8.343 7.202 -1.462) 11.118 2.603 ( -6.285 5.143 -3.103) 8.694 2.819 ( -8.518 -3.569 8.323) 12.433 2.869 ( -6.826 -3.919 7.685) 11.000 2.958 ( -6.316 -3.616 6.062) 9.472 2.989 ( -2.763 -4.138 9.525) 10.746 3.364 ( -5.343 4.355 -12.975) 14.692 3.400 ( -5.329 2.183 -13.489) 14.667 3.618 ( 4.512 12.706 8.532) 15.955 3.740 ( 4.243 5.122 3.534) 7.532 3.761 ( 2.237 4.836 0.177) 5.331 3.919 ( 2.788 7.040 -6.175) 9.770 3.944 ( -0.583 2.304 0.074) 2.377 4.007 ( 9.498 -8.409 7.813) 14.898 4.051 ( -1.811 -2.436 -5.093) 5.929 4.091 ( 4.162 2.379 5.923) 7.619 4.168 ( 7.746 -5.236 -6.899) 11.620 4.211 ( 4.591 -3.855 -4.661) 7.594 4.309 ( 0.401 -4.496 2.349) 5.089 4.362 ( -0.283 -5.514 -2.552) 6.082 4.853 ( 2.835 2.043 4.341) 5.573 4.878 ( 2.773 0.113 2.394) 3.665 4.975 ( -0.052 0.290 0.264) 0.396 5.014 ( -0.967 -2.380 -2.103) 3.320 5.260 ( 2.332 8.548 3.503) 9.528 5.306 ( 3.892 5.704 -0.502) 6.923 5.496 ( -3.805 8.661 0.320) 9.466 5.509 ( -2.806 -1.289 3.899) 4.973 5.540 ( -5.579 11.902 -2.464) 13.373 5.571 ( -1.989 0.476 -0.065) 2.046 5.777 ( -3.120 -11.566 -1.881) 12.126 5.797 ( -5.562 -11.312 -4.096) 13.254 6.290 ( 1.117 5.849 2.738) 6.554 6.309 ( 1.558 5.813 1.077) 6.114 6.443 ( 1.767 -8.841 3.766) 9.771 6.468 ( 2.822 -9.641 1.760) 10.198 8.028 ( -13.040 1.158 11.768) 17.603 8.046 ( -13.545 -0.842 12.855) 18.693 8.343 ( -18.277 4.194 -16.988) 25.303 8.388 ( -19.834 -1.171 -19.106) 27.564 8.813 ( -2.267 26.114 -1.647) 26.264 8.820 ( -1.329 30.291 -1.593) 30.362 9.361 ( -0.981 -25.511 1.967) 25.606 9.422 ( -2.369 -27.184 -3.663) 27.532 9.806 ( 15.758 9.436 15.535) 24.056 10.013 ( 18.113 -10.582 15.710) 26.208 10.041 ( 8.998 8.948 -7.015) 14.499 10.239 ( 11.589 -9.944 -5.785) 16.329 ======================= Grid point 122 (48/48) ======================= q-point: ( 0.43 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( -0.296 13.032 -0.245) 13.038 1.331 ( -1.785 11.072 -1.692) 11.342 1.634 ( 3.098 -17.080 2.964) 17.610 1.669 ( -0.337 -19.584 -0.198) 19.587 1.745 ( 2.601 9.533 2.381) 10.164 1.769 ( 0.902 12.195 1.134) 12.281 1.976 ( 6.410 -12.074 5.180) 14.618 2.044 ( 0.700 -12.378 -0.457) 12.406 2.190 ( 3.319 10.364 0.118) 10.883 2.286 ( -4.175 12.778 -9.130) 16.250 2.432 ( 6.000 -7.728 4.277) 10.677 2.524 ( 6.912 -2.330 3.590) 8.130 2.585 ( 10.102 -2.525 4.435) 11.318 2.599 ( -2.233 -8.992 -3.816) 10.021 2.698 ( -4.369 -0.318 10.172) 11.075 2.725 ( -3.839 -2.286 6.564) 7.940 2.951 ( 6.583 2.718 1.221) 7.226 2.999 ( 6.053 -1.858 1.738) 6.566 3.177 ( -12.325 3.495 -9.939) 16.215 3.216 ( -12.004 0.122 -10.339) 15.843 3.670 ( 3.527 8.076 1.294) 8.907 3.744 ( -2.220 6.214 -5.718) 8.732 3.862 ( 0.553 -7.177 1.898) 7.444 3.911 ( -0.531 0.903 0.262) 1.079 3.972 ( 4.426 6.766 2.485) 8.458 4.047 ( 0.324 14.170 -1.393) 14.243 4.160 ( 2.297 7.011 1.672) 7.565 4.190 ( 3.862 -3.254 3.565) 6.182 4.207 ( 1.574 1.775 -0.945) 2.554 4.299 ( 0.589 -4.533 -4.504) 6.417 4.337 ( 0.282 -11.626 1.371) 11.710 4.348 ( 1.110 -10.866 0.420) 10.930 4.905 ( 2.633 2.408 1.456) 3.854 4.932 ( 2.205 -0.613 0.292) 2.307 4.956 ( -1.848 0.823 -0.967) 2.242 4.974 ( -2.355 -0.976 -1.652) 3.038 5.312 ( 2.814 11.444 2.847) 12.124 5.367 ( 0.574 10.240 -0.118) 10.257 5.411 ( -3.446 13.533 -3.134) 14.312 5.433 ( -2.458 10.790 -2.840) 11.426 5.522 ( 2.365 -6.101 2.884) 7.150 5.556 ( -0.155 -4.948 -0.078) 4.951 5.698 ( -3.129 -12.891 -1.836) 13.392 5.709 ( -3.192 -12.083 -2.483) 12.742 6.317 ( 1.320 6.368 3.083) 7.197 6.330 ( 0.214 6.588 2.036) 6.898 6.485 ( 2.149 -10.428 4.402) 11.521 6.507 ( 0.470 -11.132 2.822) 11.494 7.888 ( -0.280 0.891 -0.480) 1.051 7.900 ( -0.011 -0.444 -0.426) 0.615 8.017 ( -12.458 1.709 -12.091) 17.445 8.044 ( -13.297 -1.159 -13.136) 18.727 8.793 ( -0.158 28.654 -0.231) 28.656 8.799 ( -0.740 29.701 -0.799) 29.721 9.352 ( 0.247 -25.547 0.319) 25.551 9.374 ( -1.919 -26.150 -1.820) 26.283 10.054 ( 8.462 11.544 8.388) 16.590 10.137 ( 0.379 11.443 0.346) 11.455 10.299 ( 9.400 -12.287 9.282) 18.041 10.377 ( 1.707 -11.975 1.625) 12.204 =================== 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 3/14700 10.0 250.771 291.331 241.500 0.000 0.000 -0.000 3/14700 20.0 52.853 69.941 58.751 0.000 0.000 -0.000 3/14700 30.0 26.670 35.006 29.888 0.000 0.000 -0.000 3/14700 40.0 17.120 22.191 19.095 0.000 0.000 -0.000 3/14700 50.0 12.457 15.946 13.822 0.000 0.000 -0.000 3/14700 60.0 9.765 12.356 10.787 0.000 0.000 -0.000 3/14700 70.0 8.031 10.058 8.841 0.000 0.000 -0.000 3/14700 80.0 6.829 8.478 7.496 0.000 0.000 -0.000 3/14700 90.0 5.949 7.331 6.515 0.000 0.000 -0.000 3/14700 100.0 5.278 6.465 5.769 0.000 0.000 -0.000 3/14700 110.0 4.750 5.788 5.183 0.000 0.000 -0.000 3/14700 120.0 4.322 5.245 4.710 0.000 0.000 -0.000 3/14700 130.0 3.969 4.800 4.320 0.000 0.000 -0.000 3/14700 140.0 3.671 4.427 3.993 0.000 0.000 -0.000 3/14700 150.0 3.417 4.111 3.714 0.000 0.000 -0.000 3/14700 160.0 3.197 3.838 3.472 0.000 0.000 -0.000 3/14700 170.0 3.005 3.601 3.261 0.000 0.000 -0.000 3/14700 180.0 2.835 3.393 3.075 0.000 0.000 -0.000 3/14700 190.0 2.684 3.208 2.910 0.000 0.000 -0.000 3/14700 200.0 2.548 3.042 2.762 0.000 0.000 -0.000 3/14700 210.0 2.426 2.894 2.629 0.000 0.000 -0.000 3/14700 220.0 2.315 2.759 2.508 0.000 0.000 -0.000 3/14700 230.0 2.214 2.637 2.398 0.000 0.000 -0.000 3/14700 240.0 2.121 2.525 2.297 0.000 0.000 -0.000 3/14700 250.0 2.036 2.423 2.205 0.000 0.000 -0.000 3/14700 260.0 1.958 2.328 2.119 0.000 0.000 -0.000 3/14700 270.0 1.885 2.241 2.041 0.000 0.000 -0.000 3/14700 280.0 1.818 2.160 1.967 0.000 0.000 -0.000 3/14700 290.0 1.756 2.085 1.899 0.000 0.000 -0.000 3/14700 300.0 1.697 2.015 1.836 0.000 0.000 -0.000 3/14700 310.0 1.642 1.950 1.777 0.000 0.000 -0.000 3/14700 320.0 1.591 1.888 1.721 0.000 0.000 -0.000 3/14700 330.0 1.543 1.831 1.669 0.000 0.000 -0.000 3/14700 340.0 1.498 1.777 1.620 0.000 0.000 -0.000 3/14700 350.0 1.455 1.726 1.574 0.000 0.000 -0.000 3/14700 360.0 1.415 1.678 1.530 0.000 0.000 -0.000 3/14700 370.0 1.377 1.632 1.489 0.000 0.000 -0.000 3/14700 380.0 1.341 1.589 1.449 0.000 0.000 -0.000 3/14700 390.0 1.306 1.548 1.412 0.000 0.000 -0.000 3/14700 400.0 1.274 1.509 1.377 0.000 0.000 -0.000 3/14700 410.0 1.243 1.472 1.343 0.000 0.000 -0.000 3/14700 420.0 1.213 1.437 1.311 0.000 0.000 -0.000 3/14700 430.0 1.185 1.404 1.281 0.000 0.000 -0.000 3/14700 440.0 1.158 1.372 1.252 0.000 0.000 -0.000 3/14700 450.0 1.133 1.341 1.224 0.000 0.000 -0.000 3/14700 460.0 1.108 1.312 1.198 0.000 0.000 -0.000 3/14700 470.0 1.084 1.284 1.172 0.000 0.000 -0.000 3/14700 480.0 1.062 1.257 1.148 0.000 0.000 -0.000 3/14700 490.0 1.040 1.232 1.124 0.000 0.000 -0.000 3/14700 500.0 1.020 1.207 1.102 0.000 0.000 -0.000 3/14700 510.0 1.000 1.183 1.080 0.000 0.000 -0.000 3/14700 520.0 0.980 1.161 1.060 0.000 0.000 -0.000 3/14700 530.0 0.962 1.139 1.040 0.000 0.000 -0.000 3/14700 540.0 0.944 1.118 1.020 0.000 0.000 -0.000 3/14700 550.0 0.927 1.097 1.002 0.000 0.000 -0.000 3/14700 560.0 0.911 1.078 0.984 0.000 0.000 -0.000 3/14700 570.0 0.895 1.059 0.967 0.000 0.000 -0.000 3/14700 580.0 0.879 1.041 0.950 0.000 0.000 -0.000 3/14700 590.0 0.864 1.023 0.934 0.000 0.000 -0.000 3/14700 600.0 0.850 1.006 0.918 0.000 0.000 -0.000 3/14700 610.0 0.836 0.989 0.903 0.000 0.000 -0.000 3/14700 620.0 0.823 0.973 0.889 0.000 0.000 -0.000 3/14700 630.0 0.810 0.958 0.875 0.000 0.000 -0.000 3/14700 640.0 0.797 0.943 0.861 0.000 0.000 -0.000 3/14700 650.0 0.785 0.928 0.848 0.000 0.000 -0.000 3/14700 660.0 0.773 0.914 0.835 0.000 0.000 -0.000 3/14700 670.0 0.761 0.901 0.823 0.000 0.000 -0.000 3/14700 680.0 0.750 0.888 0.811 0.000 0.000 -0.000 3/14700 690.0 0.739 0.875 0.799 0.000 0.000 -0.000 3/14700 700.0 0.729 0.862 0.787 0.000 0.000 -0.000 3/14700 710.0 0.719 0.850 0.776 0.000 0.000 -0.000 3/14700 720.0 0.709 0.838 0.766 0.000 0.000 -0.000 3/14700 730.0 0.699 0.827 0.755 0.000 0.000 -0.000 3/14700 740.0 0.689 0.816 0.745 0.000 0.000 -0.000 3/14700 750.0 0.680 0.805 0.735 0.000 0.000 -0.000 3/14700 760.0 0.671 0.794 0.725 0.000 0.000 -0.000 3/14700 770.0 0.663 0.784 0.716 0.000 0.000 -0.000 3/14700 780.0 0.654 0.774 0.707 0.000 0.000 -0.000 3/14700 790.0 0.646 0.764 0.698 0.000 0.000 -0.000 3/14700 800.0 0.638 0.754 0.689 0.000 0.000 -0.000 3/14700 810.0 0.630 0.745 0.681 0.000 0.000 -0.000 3/14700 820.0 0.622 0.736 0.672 0.000 0.000 -0.000 3/14700 830.0 0.615 0.727 0.664 0.000 0.000 -0.000 3/14700 840.0 0.608 0.719 0.656 0.000 0.000 -0.000 3/14700 850.0 0.600 0.710 0.649 0.000 0.000 -0.000 3/14700 860.0 0.593 0.702 0.641 0.000 0.000 -0.000 3/14700 870.0 0.587 0.694 0.634 0.000 0.000 -0.000 3/14700 880.0 0.580 0.686 0.627 0.000 0.000 -0.000 3/14700 890.0 0.573 0.678 0.619 0.000 0.000 -0.000 3/14700 900.0 0.567 0.671 0.613 0.000 0.000 -0.000 3/14700 910.0 0.561 0.663 0.606 0.000 0.000 -0.000 3/14700 920.0 0.555 0.656 0.599 0.000 0.000 -0.000 3/14700 930.0 0.549 0.649 0.593 0.000 0.000 -0.000 3/14700 940.0 0.543 0.642 0.587 0.000 0.000 -0.000 3/14700 950.0 0.537 0.635 0.580 0.000 0.000 -0.000 3/14700 960.0 0.532 0.629 0.574 0.000 0.000 -0.000 3/14700 970.0 0.526 0.622 0.568 0.000 0.000 -0.000 3/14700 980.0 0.521 0.616 0.563 0.000 0.000 -0.000 3/14700 990.0 0.516 0.610 0.557 0.000 0.000 -0.000 3/14700 1000.0 0.510 0.604 0.551 0.000 0.000 -0.000 3/14700 Thermal conductivity related properties were written into "kappa-m757.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:48:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|