# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/b25237e8-954a-4d88-ac84-3facdbcd6603/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for Na3Sr3GaAs4 / P6_3mc (186) / materials id 10097](https://mdr.nims.go.jp/datasets/e1d7d1b8-c4a4-49c2-b5cd-e44b0d8ec4c4) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 23:38:03]-------------------------Compiled with OpenMP support (max 48 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P6_3mc (186)Number of symmetry operations in supercell: 24------------------------------ primitive cell ------------------------------Lattice vectors: a 9.551922981873924 0.000000000000000 0.000000000000000 b -4.775961490936962 8.272207957295224 0.000000000000000 c 0.000000000000000 0.000000000000000 7.458977610000000Atomic positions (fractional): *1 Na 0.13629662499868 0.86370337500132 0.17120934290520 22.990 2 Na 0.27259324999736 0.13629662499868 0.67120934290520 22.990 3 Na 0.86370337500132 0.72740675000264 0.67120934290520 22.990 4 Na 0.72740675000264 0.86370337500132 0.17120934290520 22.990 5 Na 0.86370337500132 0.13629662499868 0.67120934290520 22.990 6 Na 0.13629662499868 0.27259324999736 0.17120934290520 22.990 *7 Ga 0.66666666666667 0.33333333333333 0.37189414895510 69.723 8 Ga 0.33333333333333 0.66666666666667 0.87189414895510 69.723 *9 As 0.81102447279989 0.18897552720011 0.27741931870816 74.922 10 As 0.18897552720011 0.37795105440023 0.77741931870816 74.922 11 As 0.81102447279989 0.62204894559977 0.27741931870816 74.922 *12 As 0.66666666666667 0.33333333333333 0.71659658988617 74.922 13 As 0.62204894559977 0.81102447279989 0.77741931870816 74.922 14 As 0.33333333333333 0.66666666666667 0.21659658988617 74.922 15 As 0.18897552720011 0.81102447279989 0.77741931870816 74.922 16 As 0.37795105440023 0.18897552720011 0.27741931870816 74.922 *17 Sr 0.95643688872802 0.47821844436401 0.99890776543955 87.620 18 Sr 0.52178155563599 0.04356311127198 0.99890776543955 87.620 19 Sr 0.47821844436401 0.95643688872802 0.49890776543955 87.620 20 Sr 0.04356311127198 0.52178155563599 0.49890776543955 87.620 21 Sr 0.52178155563599 0.47821844436401 0.99890776543955 87.620 22 Sr 0.47821844436401 0.52178155563599 0.49890776543955 87.620-------------------------------- unit cell ---------------------------------Lattice vectors: a 9.551922981873924 0.000000000000000 0.000000000000000 b -4.775961490936962 8.272207957295224 0.000000000000000 c 0.000000000000000 0.000000000000000 7.458977610000000Atomic positions (fractional): *1 Na 0.13629662499868 0.86370337500132 0.17120934290520 22.990 > 1 2 Na 0.27259324999736 0.13629662499868 0.67120934290520 22.990 > 2 3 Na 0.86370337500132 0.72740675000264 0.67120934290520 22.990 > 3 4 Na 0.72740675000264 0.86370337500132 0.17120934290520 22.990 > 4 5 Na 0.86370337500132 0.13629662499868 0.67120934290520 22.990 > 5 6 Na 0.13629662499868 0.27259324999736 0.17120934290520 22.990 > 6 *7 Ga 0.66666666666667 0.33333333333333 0.37189414895510 69.723 > 7 8 Ga 0.33333333333333 0.66666666666667 0.87189414895510 69.723 > 8 *9 As 0.81102447279989 0.18897552720011 0.27741931870816 74.922 > 9 10 As 0.18897552720011 0.37795105440023 0.77741931870816 74.922 > 10 11 As 0.81102447279989 0.62204894559977 0.27741931870816 74.922 > 11 *12 As 0.66666666666667 0.33333333333333 0.71659658988617 74.922 > 12 13 As 0.62204894559977 0.81102447279989 0.77741931870816 74.922 > 13 14 As 0.33333333333333 0.66666666666667 0.21659658988617 74.922 > 14 15 As 0.18897552720011 0.81102447279989 0.77741931870816 74.922 > 15 16 As 0.37795105440023 0.18897552720011 0.27741931870816 74.922 > 16 *17 Sr 0.95643688872802 0.47821844436401 0.99890776543955 87.620 > 17 18 Sr 0.52178155563599 0.04356311127198 0.99890776543955 87.620 > 18 19 Sr 0.47821844436401 0.95643688872802 0.49890776543955 87.620 > 19 20 Sr 0.04356311127198 0.52178155563599 0.49890776543955 87.620 > 20 21 Sr 0.52178155563599 0.47821844436401 0.99890776543955 87.620 > 21 22 Sr 0.47821844436401 0.52178155563599 0.49890776543955 87.620 > 22-------------------------------- super cell --------------------------------Lattice vectors: a 9.551922981873924 0.000000000000000 0.000000000000000 b -4.775961490936962 8.272207957295224 0.000000000000000 c 0.000000000000000 0.000000000000000 14.917955220000000Atomic positions (fractional): *1 Na 0.13629662499868 0.86370337500132 0.08560467145260 22.990 > 1 2 Na 0.13629662499868 0.86370337500132 0.58560467145260 22.990 > 1 3 Na 0.27259324999736 0.13629662499868 0.33560467145260 22.990 > 2 4 Na 0.27259324999736 0.13629662499868 0.83560467145260 22.990 > 2 5 Na 0.86370337500132 0.72740675000264 0.33560467145260 22.990 > 3 6 Na 0.86370337500132 0.72740675000264 0.83560467145260 22.990 > 3 7 Na 0.72740675000264 0.86370337500132 0.08560467145260 22.990 > 4 8 Na 0.72740675000264 0.86370337500132 0.58560467145260 22.990 > 4 9 Na 0.86370337500132 0.13629662499868 0.33560467145260 22.990 > 5 10 Na 0.86370337500132 0.13629662499868 0.83560467145260 22.990 > 5 11 Na 0.13629662499868 0.27259324999736 0.08560467145260 22.990 > 6 12 Na 0.13629662499868 0.27259324999736 0.58560467145260 22.990 > 6 *13 Ga 0.66666666666667 0.33333333333333 0.18594707447755 69.723 > 7 14 Ga 0.66666666666667 0.33333333333333 0.68594707447755 69.723 > 7 15 Ga 0.33333333333333 0.66666666666667 0.43594707447755 69.723 > 8 16 Ga 0.33333333333333 0.66666666666667 0.93594707447755 69.723 > 8 *17 As 0.81102447279989 0.18897552720011 0.13870965935408 74.922 > 9 18 As 0.81102447279989 0.18897552720011 0.63870965935408 74.922 > 9 19 As 0.18897552720011 0.37795105440023 0.38870965935408 74.922 > 10 20 As 0.18897552720011 0.37795105440023 0.88870965935408 74.922 > 10 21 As 0.81102447279989 0.62204894559977 0.13870965935408 74.922 > 11 22 As 0.81102447279989 0.62204894559977 0.63870965935408 74.922 > 11 *23 As 0.66666666666667 0.33333333333333 0.35829829494309 74.922 > 12 24 As 0.66666666666667 0.33333333333333 0.85829829494309 74.922 > 12 25 As 0.62204894559977 0.81102447279989 0.38870965935408 74.922 > 13 26 As 0.62204894559977 0.81102447279989 0.88870965935408 74.922 > 13 27 As 0.33333333333333 0.66666666666667 0.10829829494309 74.922 > 14 28 As 0.33333333333333 0.66666666666667 0.60829829494309 74.922 > 14 29 As 0.18897552720011 0.81102447279989 0.38870965935408 74.922 > 15 30 As 0.18897552720011 0.81102447279989 0.88870965935408 74.922 > 15 31 As 0.37795105440023 0.18897552720011 0.13870965935408 74.922 > 16 32 As 0.37795105440023 0.18897552720011 0.63870965935408 74.922 > 16 *33 Sr 0.95643688872802 0.47821844436401 0.49945388271977 87.620 > 17 34 Sr 0.95643688872802 0.47821844436401 0.99945388271977 87.620 > 17 35 Sr 0.52178155563599 0.04356311127198 0.49945388271977 87.620 > 18 36 Sr 0.52178155563599 0.04356311127198 0.99945388271977 87.620 > 18 37 Sr 0.47821844436401 0.95643688872802 0.24945388271977 87.620 > 19 38 Sr 0.47821844436401 0.95643688872802 0.74945388271977 87.620 > 19 39 Sr 0.04356311127198 0.52178155563599 0.24945388271977 87.620 > 20 40 Sr 0.04356311127198 0.52178155563599 0.74945388271977 87.620 > 20 41 Sr 0.52178155563599 0.47821844436401 0.49945388271977 87.620 > 21 42 Sr 0.52178155563599 0.47821844436401 0.99945388271977 87.620 > 21 43 Sr 0.47821844436401 0.52178155563599 0.24945388271977 87.620 > 22 44 Sr 0.47821844436401 0.52178155563599 0.74945388271977 87.620 > 22----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 13.7073593 0.0000000 0.0000000 -0.0000000 13.7073593 0.0000000 0.0000000 0.0000000 32.1135525-------------------------- Born effective charges -------------------------- 1 Na 1.1634066 0.1975543 -0.0359374 0.1975543 1.3915226 0.0207485 -0.3629201 0.2095320 0.8789586 2 Na 1.1634066 -0.1975543 -0.0359374 -0.1975543 1.3915226 -0.0207485 -0.3629201 -0.2095320 0.8789586 3 Na 1.5055807 0.0000000 -0.0000000 -0.0000000 1.0493485 0.0414970 -0.0000000 0.4190640 0.8789586 4 Na 1.1634066 -0.1975543 0.0359374 -0.1975543 1.3915226 0.0207485 0.3629201 0.2095320 0.8789586 5 Na 1.1634066 0.1975543 0.0359374 0.1975543 1.3915226 -0.0207485 0.3629201 -0.2095320 0.8789586 6 Na 1.5055807 0.0000000 0.0000000 -0.0000000 1.0493485 -0.0414970 0.0000000 -0.4190640 0.8789586 7 Ga 1.5543116 -0.0000000 0.0000000 0.0000000 1.5543116 -0.0000000 -0.0000000 -0.0000000 0.8754397 8 Ga 1.5543116 -0.0000000 0.0000000 0.0000000 1.5543116 -0.0000000 -0.0000000 -0.0000000 0.8754397 9 As -3.2372598 0.5203581 0.4340903 0.5203581 -2.6364021 -0.2506222 0.2806080 -0.1620091 -2.4562998 10 As -2.3359732 0.0000000 0.0000000 0.0000000 -3.5376887 -0.5012444 -0.0000000 -0.3240182 -2.4562998 11 As -2.3359732 0.0000000 -0.0000000 0.0000000 -3.5376887 0.5012444 -0.0000000 0.3240182 -2.4562998 12 As -2.5931615 -0.0000000 0.0000000 0.0000000 -2.5931615 -0.0000000 -0.0000000 -0.0000000 -5.4997011 13 As -3.2372598 -0.5203581 0.4340903 -0.5203581 -2.6364021 0.2506222 0.2806080 0.1620091 -2.4562998 14 As -2.5931615 -0.0000000 0.0000000 0.0000000 -2.5931615 -0.0000000 -0.0000000 -0.0000000 -5.4997011 15 As -3.2372598 0.5203581 -0.4340903 0.5203581 -2.6364021 0.2506222 -0.2806080 0.1620091 -2.4562998 16 As -3.2372598 -0.5203581 -0.4340903 -0.5203581 -2.6364021 -0.2506222 -0.2806080 -0.1620091 -2.4562998 17 Sr 2.5931356 1.0175557 -0.5959693 1.0175557 1.4181636 -0.3440830 0.0768515 0.0443702 3.1187616 18 Sr 0.8306776 -0.0000000 -0.0000000 -0.0000000 3.1806217 0.6881660 -0.0000000 -0.0887405 3.1187616 19 Sr 0.8306776 -0.0000000 0.0000000 -0.0000000 3.1806217 -0.6881660 -0.0000000 0.0887405 3.1187616 20 Sr 2.5931356 1.0175557 0.5959693 1.0175557 1.4181636 0.3440830 -0.0768515 -0.0443702 3.1187616 21 Sr 2.5931356 -1.0175557 0.5959693 -1.0175557 1.4181636 -0.3440830 -0.0768515 0.0443702 3.1187616 22 Sr 2.5931356 -1.0175557 -0.5959693 -1.0175557 1.4181636 0.3440830 0.0768515 -0.0443702 3.1187616----------------------------------------------------------------------------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: 132/132Permutation basis: 4422/4422Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 410Number of blocks in projector: 272Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 178Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 156Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 76Use standard eigh solver.Tree of FC basis block matrices:- (410, 391), data: False|-- (76, 71), data: True|-- (156, 150), data: True|-- (178, 170), data: True-----Solver_atoms: 1 -- 44 / 44Time (Solver_compr_matrix_reshape): 0.001Solver_block: 100 / 240 - Time: 0.076Solver_block: 200 / 240 - Time: 0.092Solver_block: 240 / 240 - Time: 0.041Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.213--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 132/132Permutation basis: 4422/4422Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 410Number of blocks in projector: 272Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 178Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 156Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 76Use standard eigh solver.Tree of FC basis block matrices:- (410, 391), data: False|-- (76, 71), data: True|-- (156, 150), data: True|-- (178, 170), data: TrueMax 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 2026-01-07 23:38:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 23:38:08]-------------------------Compiled with OpenMP support (max 48 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [1 1 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P6_3mc (186)------------------------------ primitive cell ------------------------------Lattice vectors: a 9.551922981873924 0.000000000000000 0.000000000000000 b -4.775961490936962 8.272207957295224 0.000000000000000 c 0.000000000000000 0.000000000000000 7.458977610000000Atomic positions (fractional): 1 Na 0.13629662499868 0.86370337500132 0.17120934290520 22.990 2 Na 0.27259324999736 0.13629662499868 0.67120934290520 22.990 3 Na 0.86370337500132 0.72740675000264 0.67120934290520 22.990 4 Na 0.72740675000264 0.86370337500132 0.17120934290520 22.990 5 Na 0.86370337500132 0.13629662499868 0.67120934290520 22.990 6 Na 0.13629662499868 0.27259324999736 0.17120934290520 22.990 7 Ga 0.66666666666667 0.33333333333333 0.37189414895510 69.723 8 Ga 0.33333333333333 0.66666666666667 0.87189414895510 69.723 9 As 0.81102447279989 0.18897552720011 0.27741931870816 74.922 10 As 0.18897552720011 0.37795105440023 0.77741931870816 74.922 11 As 0.81102447279989 0.62204894559977 0.27741931870816 74.922 12 As 0.66666666666667 0.33333333333333 0.71659658988617 74.922 13 As 0.62204894559977 0.81102447279989 0.77741931870816 74.922 14 As 0.33333333333333 0.66666666666667 0.21659658988617 74.922 15 As 0.18897552720011 0.81102447279989 0.77741931870816 74.922 16 As 0.37795105440023 0.18897552720011 0.27741931870816 74.922 17 Sr 0.95643688872802 0.47821844436401 0.99890776543955 87.620 18 Sr 0.52178155563599 0.04356311127198 0.99890776543955 87.620 19 Sr 0.47821844436401 0.95643688872802 0.49890776543955 87.620 20 Sr 0.04356311127198 0.52178155563599 0.49890776543955 87.620 21 Sr 0.52178155563599 0.47821844436401 0.99890776543955 87.620 22 Sr 0.47821844436401 0.52178155563599 0.49890776543955 87.620-------------------------------- supercell ---------------------------------Lattice vectors: a 9.551922981873924 0.000000000000000 0.000000000000000 b -4.775961490936962 8.272207957295224 0.000000000000000 c 0.000000000000000 0.000000000000000 14.917955220000000Atomic positions (fractional): 1 Na 0.13629662499868 0.86370337500132 0.08560467145260 22.990 > 1 2 Na 0.13629662499868 0.86370337500132 0.58560467145260 22.990 > 1 3 Na 0.27259324999736 0.13629662499868 0.33560467145260 22.990 > 3 4 Na 0.27259324999736 0.13629662499868 0.83560467145260 22.990 > 3 5 Na 0.86370337500132 0.72740675000264 0.33560467145260 22.990 > 5 6 Na 0.86370337500132 0.72740675000264 0.83560467145260 22.990 > 5 7 Na 0.72740675000264 0.86370337500132 0.08560467145260 22.990 > 7 8 Na 0.72740675000264 0.86370337500132 0.58560467145260 22.990 > 7 9 Na 0.86370337500132 0.13629662499868 0.33560467145260 22.990 > 9 10 Na 0.86370337500132 0.13629662499868 0.83560467145260 22.990 > 9 11 Na 0.13629662499868 0.27259324999736 0.08560467145260 22.990 > 11 12 Na 0.13629662499868 0.27259324999736 0.58560467145260 22.990 > 11 13 Ga 0.66666666666667 0.33333333333333 0.18594707447755 69.723 > 13 14 Ga 0.66666666666667 0.33333333333333 0.68594707447755 69.723 > 13 15 Ga 0.33333333333333 0.66666666666667 0.43594707447755 69.723 > 15 16 Ga 0.33333333333333 0.66666666666667 0.93594707447755 69.723 > 15 17 As 0.81102447279989 0.18897552720011 0.13870965935408 74.922 > 17 18 As 0.81102447279989 0.18897552720011 0.63870965935408 74.922 > 17 19 As 0.18897552720011 0.37795105440023 0.38870965935408 74.922 > 19 20 As 0.18897552720011 0.37795105440023 0.88870965935408 74.922 > 19 21 As 0.81102447279989 0.62204894559977 0.13870965935408 74.922 > 21 22 As 0.81102447279989 0.62204894559977 0.63870965935408 74.922 > 21 23 As 0.66666666666667 0.33333333333333 0.35829829494309 74.922 > 23 24 As 0.66666666666667 0.33333333333333 0.85829829494309 74.922 > 23 25 As 0.62204894559977 0.81102447279989 0.38870965935408 74.922 > 25 26 As 0.62204894559977 0.81102447279989 0.88870965935408 74.922 > 25 27 As 0.33333333333333 0.66666666666667 0.10829829494309 74.922 > 27 28 As 0.33333333333333 0.66666666666667 0.60829829494309 74.922 > 27 29 As 0.18897552720011 0.81102447279989 0.38870965935408 74.922 > 29 30 As 0.18897552720011 0.81102447279989 0.88870965935408 74.922 > 29 31 As 0.37795105440023 0.18897552720011 0.13870965935408 74.922 > 31 32 As 0.37795105440023 0.18897552720011 0.63870965935408 74.922 > 31 33 Sr 0.95643688872802 0.47821844436401 0.49945388271977 87.620 > 33 34 Sr 0.95643688872802 0.47821844436401 0.99945388271977 87.620 > 33 35 Sr 0.52178155563599 0.04356311127198 0.49945388271977 87.620 > 35 36 Sr 0.52178155563599 0.04356311127198 0.99945388271977 87.620 > 35 37 Sr 0.47821844436401 0.95643688872802 0.24945388271977 87.620 > 37 38 Sr 0.47821844436401 0.95643688872802 0.74945388271977 87.620 > 37 39 Sr 0.04356311127198 0.52178155563599 0.24945388271977 87.620 > 39 40 Sr 0.04356311127198 0.52178155563599 0.74945388271977 87.620 > 39 41 Sr 0.52178155563599 0.47821844436401 0.49945388271977 87.620 > 41 42 Sr 0.52178155563599 0.47821844436401 0.99945388271977 87.620 > 41 43 Sr 0.47821844436401 0.52178155563599 0.24945388271977 87.620 > 43 44 Sr 0.47821844436401 0.52178155563599 0.74945388271977 87.620 > 43----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 13.7073593 0.0000000 0.0000000 -0.0000000 13.7073593 0.0000000 0.0000000 0.0000000 32.1135525-------------------------- Born effective charges -------------------------- 1 Na 1.1634066 0.1975543 -0.0359374 0.1975543 1.3915226 0.0207485 -0.3629201 0.2095320 0.8789586 2 Na 1.1634066 -0.1975543 -0.0359374 -0.1975543 1.3915226 -0.0207485 -0.3629201 -0.2095320 0.8789586 3 Na 1.5055807 0.0000000 -0.0000000 -0.0000000 1.0493485 0.0414970 -0.0000000 0.4190640 0.8789586 4 Na 1.1634066 -0.1975543 0.0359374 -0.1975543 1.3915226 0.0207485 0.3629201 0.2095320 0.8789586 5 Na 1.1634066 0.1975543 0.0359374 0.1975543 1.3915226 -0.0207485 0.3629201 -0.2095320 0.8789586 6 Na 1.5055807 0.0000000 0.0000000 -0.0000000 1.0493485 -0.0414970 0.0000000 -0.4190640 0.8789586 7 Ga 1.5543116 -0.0000000 0.0000000 0.0000000 1.5543116 -0.0000000 -0.0000000 -0.0000000 0.8754397 8 Ga 1.5543116 -0.0000000 0.0000000 0.0000000 1.5543116 -0.0000000 -0.0000000 -0.0000000 0.8754397 9 As -3.2372598 0.5203581 0.4340903 0.5203581 -2.6364021 -0.2506222 0.2806080 -0.1620091 -2.4562998 10 As -2.3359732 0.0000000 0.0000000 0.0000000 -3.5376887 -0.5012444 -0.0000000 -0.3240182 -2.4562998 11 As -2.3359732 0.0000000 -0.0000000 0.0000000 -3.5376887 0.5012444 -0.0000000 0.3240182 -2.4562998 12 As -2.5931615 -0.0000000 0.0000000 0.0000000 -2.5931615 -0.0000000 -0.0000000 -0.0000000 -5.4997011 13 As -3.2372598 -0.5203581 0.4340903 -0.5203581 -2.6364021 0.2506222 0.2806080 0.1620091 -2.4562998 14 As -2.5931615 -0.0000000 0.0000000 0.0000000 -2.5931615 -0.0000000 -0.0000000 -0.0000000 -5.4997011 15 As -3.2372598 0.5203581 -0.4340903 0.5203581 -2.6364021 0.2506222 -0.2806080 0.1620091 -2.4562998 16 As -3.2372598 -0.5203581 -0.4340903 -0.5203581 -2.6364021 -0.2506222 -0.2806080 -0.1620091 -2.4562998 17 Sr 2.5931356 1.0175557 -0.5959693 1.0175557 1.4181636 -0.3440830 0.0768515 0.0443702 3.1187616 18 Sr 0.8306776 -0.0000000 -0.0000000 -0.0000000 3.1806217 0.6881660 -0.0000000 -0.0887405 3.1187616 19 Sr 0.8306776 -0.0000000 0.0000000 -0.0000000 3.1806217 -0.6881660 -0.0000000 0.0887405 3.1187616 20 Sr 2.5931356 1.0175557 0.5959693 1.0175557 1.4181636 0.3440830 -0.0768515 -0.0443702 3.1187616 21 Sr 2.5931356 -1.0175557 0.5959693 -1.0175557 1.4181636 -0.3440830 -0.0768515 0.0443702 3.1187616 22 Sr 2.5931356 -1.0175557 -0.5959693 -1.0175557 1.4181636 0.3440830 0.0768515 -0.0443702 3.1187616----------------------------------------------------------------------------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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 13, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 23, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 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 0.0000 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 (yyy) -0.00000002 (yyy) -0.00000002 (yyy)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 23:38:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 23:38:11]-------------------------Compiled with OpenMP support (max 48 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [1 1 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P6_3mc (186)------------------------------ primitive cell ------------------------------Lattice vectors: a 9.551922981873924 0.000000000000000 0.000000000000000 b -4.775961490936962 8.272207957295224 0.000000000000000 c 0.000000000000000 0.000000000000000 7.458977610000000Atomic positions (fractional): 1 Na 0.13629662499868 0.86370337500132 0.17120934290520 22.990 2 Na 0.27259324999736 0.13629662499868 0.67120934290520 22.990 3 Na 0.86370337500132 0.72740675000264 0.67120934290520 22.990 4 Na 0.72740675000264 0.86370337500132 0.17120934290520 22.990 5 Na 0.86370337500132 0.13629662499868 0.67120934290520 22.990 6 Na 0.13629662499868 0.27259324999736 0.17120934290520 22.990 7 Ga 0.66666666666667 0.33333333333333 0.37189414895510 69.723 8 Ga 0.33333333333333 0.66666666666667 0.87189414895510 69.723 9 As 0.81102447279989 0.18897552720011 0.27741931870816 74.922 10 As 0.18897552720011 0.37795105440023 0.77741931870816 74.922 11 As 0.81102447279989 0.62204894559977 0.27741931870816 74.922 12 As 0.66666666666667 0.33333333333333 0.71659658988617 74.922 13 As 0.62204894559977 0.81102447279989 0.77741931870816 74.922 14 As 0.33333333333333 0.66666666666667 0.21659658988617 74.922 15 As 0.18897552720011 0.81102447279989 0.77741931870816 74.922 16 As 0.37795105440023 0.18897552720011 0.27741931870816 74.922 17 Sr 0.95643688872802 0.47821844436401 0.99890776543955 87.620 18 Sr 0.52178155563599 0.04356311127198 0.99890776543955 87.620 19 Sr 0.47821844436401 0.95643688872802 0.49890776543955 87.620 20 Sr 0.04356311127198 0.52178155563599 0.49890776543955 87.620 21 Sr 0.52178155563599 0.47821844436401 0.99890776543955 87.620 22 Sr 0.47821844436401 0.52178155563599 0.49890776543955 87.620-------------------------------- supercell ---------------------------------Lattice vectors: a 9.551922981873924 0.000000000000000 0.000000000000000 b -4.775961490936962 8.272207957295224 0.000000000000000 c 0.000000000000000 0.000000000000000 14.917955220000000Atomic positions (fractional): 1 Na 0.13629662499868 0.86370337500132 0.08560467145260 22.990 > 1 2 Na 0.13629662499868 0.86370337500132 0.58560467145260 22.990 > 1 3 Na 0.27259324999736 0.13629662499868 0.33560467145260 22.990 > 3 4 Na 0.27259324999736 0.13629662499868 0.83560467145260 22.990 > 3 5 Na 0.86370337500132 0.72740675000264 0.33560467145260 22.990 > 5 6 Na 0.86370337500132 0.72740675000264 0.83560467145260 22.990 > 5 7 Na 0.72740675000264 0.86370337500132 0.08560467145260 22.990 > 7 8 Na 0.72740675000264 0.86370337500132 0.58560467145260 22.990 > 7 9 Na 0.86370337500132 0.13629662499868 0.33560467145260 22.990 > 9 10 Na 0.86370337500132 0.13629662499868 0.83560467145260 22.990 > 9 11 Na 0.13629662499868 0.27259324999736 0.08560467145260 22.990 > 11 12 Na 0.13629662499868 0.27259324999736 0.58560467145260 22.990 > 11 13 Ga 0.66666666666667 0.33333333333333 0.18594707447755 69.723 > 13 14 Ga 0.66666666666667 0.33333333333333 0.68594707447755 69.723 > 13 15 Ga 0.33333333333333 0.66666666666667 0.43594707447755 69.723 > 15 16 Ga 0.33333333333333 0.66666666666667 0.93594707447755 69.723 > 15 17 As 0.81102447279989 0.18897552720011 0.13870965935408 74.922 > 17 18 As 0.81102447279989 0.18897552720011 0.63870965935408 74.922 > 17 19 As 0.18897552720011 0.37795105440023 0.38870965935408 74.922 > 19 20 As 0.18897552720011 0.37795105440023 0.88870965935408 74.922 > 19 21 As 0.81102447279989 0.62204894559977 0.13870965935408 74.922 > 21 22 As 0.81102447279989 0.62204894559977 0.63870965935408 74.922 > 21 23 As 0.66666666666667 0.33333333333333 0.35829829494309 74.922 > 23 24 As 0.66666666666667 0.33333333333333 0.85829829494309 74.922 > 23 25 As 0.62204894559977 0.81102447279989 0.38870965935408 74.922 > 25 26 As 0.62204894559977 0.81102447279989 0.88870965935408 74.922 > 25 27 As 0.33333333333333 0.66666666666667 0.10829829494309 74.922 > 27 28 As 0.33333333333333 0.66666666666667 0.60829829494309 74.922 > 27 29 As 0.18897552720011 0.81102447279989 0.38870965935408 74.922 > 29 30 As 0.18897552720011 0.81102447279989 0.88870965935408 74.922 > 29 31 As 0.37795105440023 0.18897552720011 0.13870965935408 74.922 > 31 32 As 0.37795105440023 0.18897552720011 0.63870965935408 74.922 > 31 33 Sr 0.95643688872802 0.47821844436401 0.49945388271977 87.620 > 33 34 Sr 0.95643688872802 0.47821844436401 0.99945388271977 87.620 > 33 35 Sr 0.52178155563599 0.04356311127198 0.49945388271977 87.620 > 35 36 Sr 0.52178155563599 0.04356311127198 0.99945388271977 87.620 > 35 37 Sr 0.47821844436401 0.95643688872802 0.24945388271977 87.620 > 37 38 Sr 0.47821844436401 0.95643688872802 0.74945388271977 87.620 > 37 39 Sr 0.04356311127198 0.52178155563599 0.24945388271977 87.620 > 39 40 Sr 0.04356311127198 0.52178155563599 0.74945388271977 87.620 > 39 41 Sr 0.52178155563599 0.47821844436401 0.49945388271977 87.620 > 41 42 Sr 0.52178155563599 0.47821844436401 0.99945388271977 87.620 > 41 43 Sr 0.47821844436401 0.52178155563599 0.24945388271977 87.620 > 43 44 Sr 0.47821844436401 0.52178155563599 0.74945388271977 87.620 > 43----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 13.7073593 0.0000000 0.0000000 -0.0000000 13.7073593 0.0000000 0.0000000 0.0000000 32.1135525-------------------------- Born effective charges -------------------------- 1 Na 1.1634066 0.1975543 -0.0359374 0.1975543 1.3915226 0.0207485 -0.3629201 0.2095320 0.8789586 2 Na 1.1634066 -0.1975543 -0.0359374 -0.1975543 1.3915226 -0.0207485 -0.3629201 -0.2095320 0.8789586 3 Na 1.5055807 0.0000000 -0.0000000 -0.0000000 1.0493485 0.0414970 -0.0000000 0.4190640 0.8789586 4 Na 1.1634066 -0.1975543 0.0359374 -0.1975543 1.3915226 0.0207485 0.3629201 0.2095320 0.8789586 5 Na 1.1634066 0.1975543 0.0359374 0.1975543 1.3915226 -0.0207485 0.3629201 -0.2095320 0.8789586 6 Na 1.5055807 0.0000000 0.0000000 -0.0000000 1.0493485 -0.0414970 0.0000000 -0.4190640 0.8789586 7 Ga 1.5543116 -0.0000000 0.0000000 0.0000000 1.5543116 -0.0000000 -0.0000000 -0.0000000 0.8754397 8 Ga 1.5543116 -0.0000000 0.0000000 0.0000000 1.5543116 -0.0000000 -0.0000000 -0.0000000 0.8754397 9 As -3.2372598 0.5203581 0.4340903 0.5203581 -2.6364021 -0.2506222 0.2806080 -0.1620091 -2.4562998 10 As -2.3359732 0.0000000 0.0000000 0.0000000 -3.5376887 -0.5012444 -0.0000000 -0.3240182 -2.4562998 11 As -2.3359732 0.0000000 -0.0000000 0.0000000 -3.5376887 0.5012444 -0.0000000 0.3240182 -2.4562998 12 As -2.5931615 -0.0000000 0.0000000 0.0000000 -2.5931615 -0.0000000 -0.0000000 -0.0000000 -5.4997011 13 As -3.2372598 -0.5203581 0.4340903 -0.5203581 -2.6364021 0.2506222 0.2806080 0.1620091 -2.4562998 14 As -2.5931615 -0.0000000 0.0000000 0.0000000 -2.5931615 -0.0000000 -0.0000000 -0.0000000 -5.4997011 15 As -3.2372598 0.5203581 -0.4340903 0.5203581 -2.6364021 0.2506222 -0.2806080 0.1620091 -2.4562998 16 As -3.2372598 -0.5203581 -0.4340903 -0.5203581 -2.6364021 -0.2506222 -0.2806080 -0.1620091 -2.4562998 17 Sr 2.5931356 1.0175557 -0.5959693 1.0175557 1.4181636 -0.3440830 0.0768515 0.0443702 3.1187616 18 Sr 0.8306776 -0.0000000 -0.0000000 -0.0000000 3.1806217 0.6881660 -0.0000000 -0.0887405 3.1187616 19 Sr 0.8306776 -0.0000000 0.0000000 -0.0000000 3.1806217 -0.6881660 -0.0000000 0.0887405 3.1187616 20 Sr 2.5931356 1.0175557 0.5959693 1.0175557 1.4181636 0.3440830 -0.0768515 -0.0443702 3.1187616 21 Sr 2.5931356 -1.0175557 0.5959693 -1.0175557 1.4181636 -0.3440830 -0.0768515 0.0443702 3.1187616 22 Sr 2.5931356 -1.0175557 -0.5959693 -1.0175557 1.4181636 0.3440830 0.0768515 -0.0443702 3.1187616----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000002 (yyy) -0.00000002 (yyy) -0.00000002 (yyy)Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 6 6 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: 0.50, Number of G-points: 283, Lambda: 0.23Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/28) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 28Calculating Gamma of ph-isotope with tetrahedron methodFrequency 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 1.877 ( 0.000 -0.000 -0.000) 0.000 1.877 ( 0.000 -0.000 -0.000) 0.000 2.174 ( -0.000 -0.000 -0.000) 0.000 2.174 ( -0.000 -0.000 -0.000) 0.000 2.192 ( 0.000 0.000 0.000) 0.000 2.192 ( 0.000 -0.000 -0.000) 0.000 2.333 ( 0.000 0.000 0.000) 0.000 2.333 ( 0.000 -0.000 -0.000) 0.000 2.349 ( -0.000 -0.000 0.000) 0.000 2.460 ( 0.000 -0.000 0.000) 0.000 2.604 ( 0.000 -0.000 0.000) 0.000 2.637 ( -0.000 -0.000 -0.000) 0.000 2.637 ( 0.000 -0.000 0.000) 0.000 2.774 ( 0.000 -0.000 -0.000) 0.000 2.774 ( -0.000 -0.000 0.000) 0.000 2.802 ( 0.000 0.000 0.000) 0.000 2.931 ( 0.000 0.000 -0.000) 0.000 2.931 ( 0.000 -0.000 0.000) 0.000 2.944 ( 0.000 -0.000 0.000) 0.000 2.944 ( 0.000 -0.000 0.000) 0.000 3.005 ( 0.000 0.000 0.000) 0.000 3.183 ( 0.000 0.000 0.000) 0.000 3.207 ( -0.000 0.000 0.000) 0.000 3.207 ( 0.000 0.000 -0.000) 0.000 3.208 ( -0.000 -0.000 -0.000) 0.000 3.244 ( 0.000 0.000 0.000) 0.000 3.265 ( -0.000 0.000 0.000) 0.000 3.291 ( 0.000 0.000 -0.000) 0.000 3.291 ( 0.000 0.000 -0.000) 0.000 3.397 ( -0.000 0.000 -0.000) 0.000 3.401 ( 0.000 0.000 -0.000) 0.000 3.401 ( 0.000 0.000 -0.000) 0.000 3.538 ( 0.000 -0.000 0.000) 0.000 3.538 ( 0.000 0.000 -0.000) 0.000 3.800 ( -0.000 -0.000 0.000) 0.000 3.833 ( 0.000 0.000 0.000) 0.000 3.833 ( 0.000 0.000 -0.000) 0.000 4.172 ( 0.000 0.000 0.000) 0.000 4.172 ( 0.000 0.000 -0.000) 0.000 4.247 ( 0.000 0.000 0.000) 0.000 4.247 ( 0.000 -0.000 0.000) 0.000 4.304 ( 0.000 -0.000 0.000) 0.000 4.358 ( 0.000 -0.000 0.000) 0.000 4.437 ( 0.000 -0.000 0.000) 0.000 4.437 ( 0.000 -0.000 -0.000) 0.000 4.717 ( 0.000 -0.000 -0.000) 0.000 4.870 ( 0.000 -0.000 0.000) 0.000 4.870 ( -0.000 -0.000 0.000) 0.000 4.950 ( -0.000 -0.000 0.000) 0.000 5.375 ( 0.000 -0.000 -0.000) 0.000 5.380 ( 0.000 -0.000 0.000) 0.000 5.852 ( 0.000 -0.000 0.000) 0.000 6.022 ( 0.000 0.000 0.000) 0.000 6.126 ( 0.000 0.000 -0.000) 0.000 6.126 ( 0.000 0.000 -0.000) 0.000 6.151 ( 0.000 0.000 -0.000) 0.000 6.260 ( 0.000 -0.000 0.000) 0.000 6.401 ( 0.000 -0.000 0.000) 0.000 6.401 ( 0.000 0.000 0.000) 0.000 6.641 ( 0.000 -0.000 -0.000) 0.000 6.641 ( 0.000 -0.000 0.000) 0.000 6.954 ( 0.000 -0.000 0.000) 0.000 6.954 ( -0.000 0.000 -0.000) 0.000======================= Grid point 1 (2/28) =======================q-point: ( 0.17 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.466 ( 19.469 11.241 0.000) 22.481 0.499 ( 21.092 12.178 0.000) 24.355 0.870 ( 35.868 20.708 0.000) 41.417 1.827 ( -4.258 -2.458 0.000) 4.917 1.864 ( -1.218 -0.703 0.000) 1.406 2.097 ( -5.872 -3.390 0.000) 6.781 2.161 ( -1.354 -0.782 0.000) 1.564 2.167 ( -6.261 -3.615 0.000) 7.229 2.204 ( 0.596 0.344 0.000) 0.688 2.244 ( 2.186 1.262 0.000) 2.524 2.296 ( -5.583 -3.224 0.000) 6.447 2.363 ( -2.896 -1.672 0.000) 3.344 2.475 ( 4.167 2.406 0.000) 4.812 2.491 ( -5.963 -3.443 0.000) 6.886 2.599 ( -3.438 -1.985 0.000) 3.970 2.665 ( 0.388 0.224 0.000) 0.448 2.666 ( -6.558 -3.786 0.000) 7.573 2.735 ( -4.074 -2.352 0.000) 4.704 2.838 ( 2.648 1.529 0.000) 3.058 2.878 ( -0.138 -0.080 0.000) 0.160 2.908 ( -0.507 -0.293 0.000) 0.585 3.000 ( 2.291 1.323 0.000) 2.645 3.025 ( -2.071 -1.196 0.000) 2.392 3.156 ( 5.882 3.396 0.000) 6.792 3.181 ( -1.642 -0.948 0.000) 1.896 3.205 ( 1.516 0.875 0.000) 1.750 3.240 ( 1.965 1.134 0.000) 2.269 3.263 ( 5.725 3.305 0.000) 6.610 3.288 ( 0.218 0.126 0.000) 0.252 3.297 ( 3.615 2.087 0.000) 4.174 3.304 ( 1.309 0.756 0.000) 1.511 3.321 ( 3.686 2.128 0.000) 4.257 3.367 ( -2.173 -1.254 0.000) 2.509 3.487 ( 5.874 3.391 0.000) 6.782 3.526 ( 3.377 1.950 0.000) 3.900 3.577 ( 3.404 1.966 0.000) 3.931 3.688 ( -3.327 -1.921 0.000) 3.842 3.838 ( 0.339 0.196 0.000) 0.391 3.860 ( 4.338 2.504 0.000) 5.009 3.925 ( 5.268 3.042 0.000) 6.084 4.123 ( -3.517 -2.030 0.000) 4.061 4.130 ( -3.560 -2.056 0.000) 4.111 4.213 ( -1.782 -1.029 0.000) 2.058 4.241 ( -0.786 -0.454 0.000) 0.908 4.277 ( -2.549 -1.472 0.000) 2.943 4.402 ( -2.637 -1.523 0.000) 3.045 4.413 ( 3.962 2.287 0.000) 4.575 4.659 ( -4.328 -2.499 0.000) 4.997 4.693 ( -0.140 -0.081 0.000) 0.162 4.816 ( -4.572 -2.639 0.000) 5.279 4.869 ( 0.523 0.302 0.000) 0.604 4.965 ( 0.891 0.515 0.000) 1.029 5.344 ( -2.984 -1.723 0.000) 3.446 5.350 ( -1.986 -1.147 0.000) 2.293 5.782 ( -5.057 -2.920 0.000) 5.840 5.879 ( -7.241 -4.180 0.000) 8.361 6.135 ( 0.708 0.409 0.000) 0.818 6.162 ( 0.815 0.471 0.000) 0.941 6.270 ( 0.914 0.528 0.000) 1.055 6.282 ( 8.266 4.773 0.000) 9.545 6.396 ( -0.371 -0.214 0.000) 0.429 6.585 ( 1.673 0.966 0.000) 1.931 6.663 ( 1.699 0.981 0.000) 1.962 6.674 ( 2.662 1.537 0.000) 3.074 6.930 ( -1.966 -1.135 0.000) 2.270 7.126 ( -1.631 -0.942 0.000) 1.883======================= Grid point 2 (3/28) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 52Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.887 ( 16.035 9.258 0.000) 18.516 0.952 ( 17.136 9.893 0.000) 19.787 1.624 ( 25.910 14.959 0.000) 29.918 1.688 ( -7.319 -4.226 0.000) 8.452 1.803 ( -3.616 -2.088 0.000) 4.175 1.935 ( -6.749 -3.896 0.000) 7.793 2.018 ( -3.763 -2.173 0.000) 4.345 2.135 ( -5.705 -3.294 0.000) 6.588 2.162 ( 0.150 0.087 0.000) 0.173 2.227 ( 1.274 0.735 0.000) 1.471 2.286 ( 1.767 1.020 0.000) 2.041 2.341 ( -1.480 -0.855 0.000) 1.709 2.382 ( -2.356 -1.360 0.000) 2.721 2.475 ( -6.166 -3.560 0.000) 7.120 2.503 ( -2.003 -1.157 0.000) 2.313 2.601 ( 0.747 0.431 0.000) 0.862 2.669 ( 0.252 0.146 0.000) 0.291 2.688 ( -0.088 -0.051 0.000) 0.101 2.820 ( -2.509 -1.449 0.000) 2.898 2.863 ( -2.894 -1.671 0.000) 3.342 2.942 ( -3.623 -2.092 0.000) 4.184 2.944 ( 2.242 1.294 0.000) 2.589 3.031 ( 0.622 0.359 0.000) 0.719 3.119 ( -2.303 -1.330 0.000) 2.659 3.246 ( 0.808 0.466 0.000) 0.933 3.265 ( 2.688 1.552 0.000) 3.103 3.274 ( 0.724 0.418 0.000) 0.836 3.299 ( 0.641 0.370 0.000) 0.740 3.313 ( -2.354 -1.359 0.000) 2.718 3.340 ( 2.002 1.156 0.000) 2.312 3.364 ( 2.794 1.613 0.000) 3.227 3.386 ( 3.514 2.029 0.000) 4.057 3.459 ( 7.116 4.108 0.000) 8.216 3.574 ( -0.068 -0.039 0.000) 0.078 3.603 ( 3.314 1.913 0.000) 3.826 3.680 ( 3.948 2.280 0.000) 4.559 3.698 ( 4.887 2.821 0.000) 5.643 3.836 ( -0.742 -0.429 0.000) 0.857 3.952 ( 3.143 1.815 0.000) 3.630 4.005 ( -5.006 -2.890 0.000) 5.780 4.055 ( -0.953 -0.550 0.000) 1.100 4.063 ( 3.132 1.808 0.000) 3.617 4.198 ( -0.499 -0.288 0.000) 0.576 4.204 ( -2.684 -1.550 0.000) 3.099 4.223 ( 0.659 0.380 0.000) 0.761 4.349 ( -0.737 -0.426 0.000) 0.852 4.493 ( -0.988 -0.570 0.000) 1.141 4.527 ( -3.087 -1.782 0.000) 3.565 4.670 ( -7.284 -4.205 0.000) 8.411 4.689 ( -0.289 -0.167 0.000) 0.333 4.912 ( 2.786 1.608 0.000) 3.217 4.978 ( 0.186 0.108 0.000) 0.215 5.262 ( -3.284 -1.896 0.000) 3.792 5.291 ( -2.961 -1.710 0.000) 3.419 5.668 ( -3.900 -2.251 0.000) 4.503 5.730 ( -5.111 -2.951 0.000) 5.902 6.154 ( 0.769 0.444 0.000) 0.888 6.179 ( 0.510 0.294 0.000) 0.589 6.303 ( 1.870 1.080 0.000) 2.159 6.384 ( -0.777 -0.448 0.000) 0.897 6.460 ( 6.545 3.779 0.000) 7.558 6.612 ( 0.381 0.220 0.000) 0.440 6.714 ( 2.623 1.515 0.000) 3.029 6.742 ( 2.583 1.492 0.000) 2.983 6.868 ( -3.178 -1.835 0.000) 3.669 7.079 ( -2.141 -1.236 0.000) 2.472======================= Grid point 3 (4/28) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 32Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.122 ( -0.000 -0.000 0.000) 0.000 1.200 ( 0.000 0.000 0.000) 0.000 1.557 ( 0.000 0.000 0.000) 0.000 1.670 ( 0.000 0.000 0.000) 0.000 1.847 ( 0.000 0.000 0.000) 0.000 1.925 ( 0.000 0.000 0.000) 0.000 2.066 ( 0.000 0.000 0.000) 0.000 2.070 ( -0.000 -0.000 0.000) 0.000 2.208 ( 0.000 0.000 0.000) 0.000 2.255 ( -0.000 -0.000 0.000) 0.000 2.296 ( 0.000 0.000 0.000) 0.000 2.348 ( -0.000 -0.000 0.000) 0.000 2.361 ( 0.000 0.000 0.000) 0.000 2.371 ( 0.000 0.000 0.000) 0.000 2.450 ( 0.000 0.000 0.000) 0.000 2.564 ( 0.000 0.000 0.000) 0.000 2.675 ( 0.000 0.000 0.000) 0.000 2.697 ( 0.000 0.000 0.000) 0.000 2.782 ( 0.000 0.000 0.000) 0.000 2.810 ( 0.000 0.000 0.000) 0.000 2.904 ( 0.000 0.000 0.000) 0.000 2.973 ( 0.000 0.000 0.000) 0.000 3.037 ( 0.000 0.000 0.000) 0.000 3.089 ( 0.000 0.000 0.000) 0.000 3.231 ( 0.000 0.000 0.000) 0.000 3.282 ( 0.000 0.000 0.000) 0.000 3.285 ( 0.000 0.000 0.000) 0.000 3.304 ( -0.550 -0.318 0.000) 0.635 3.304 ( 0.550 0.318 0.000) 0.635 3.373 ( 0.000 0.000 0.000) 0.000 3.400 ( 0.000 0.000 0.000) 0.000 3.432 ( 0.000 0.000 0.000) 0.000 3.567 ( 0.000 0.000 0.000) 0.000 3.596 ( -0.000 -0.000 0.000) 0.000 3.599 ( 0.000 0.000 0.000) 0.000 3.727 ( -0.000 -0.000 0.000) 0.000 3.814 ( 0.000 0.000 0.000) 0.000 3.843 ( -0.000 -0.000 0.000) 0.000 3.854 ( 0.000 0.000 0.000) 0.000 4.004 ( 0.000 0.000 0.000) 0.000 4.090 ( -0.000 -0.000 0.000) 0.000 4.090 ( 0.000 0.000 0.000) 0.000 4.132 ( 0.000 0.000 0.000) 0.000 4.185 ( 0.000 0.000 0.000) 0.000 4.302 ( 0.000 0.000 0.000) 0.000 4.370 ( 0.000 0.000 0.000) 0.000 4.371 ( -0.000 -0.000 0.000) 0.000 4.549 ( 0.000 0.000 0.000) 0.000 4.550 ( 0.000 0.000 0.000) 0.000 4.684 ( 0.000 0.000 0.000) 0.000 4.957 ( 0.000 0.000 0.000) 0.000 4.979 ( 0.000 0.000 0.000) 0.000 5.228 ( -0.000 -0.000 0.000) 0.000 5.236 ( 0.000 0.000 0.000) 0.000 5.621 ( 0.000 0.000 0.000) 0.000 5.666 ( 0.000 0.000 0.000) 0.000 6.164 ( 0.000 0.000 0.000) 0.000 6.184 ( 0.000 0.000 0.000) 0.000 6.338 ( 0.000 0.000 0.000) 0.000 6.365 ( -0.000 -0.000 0.000) 0.000 6.556 ( 0.000 0.000 0.000) 0.000 6.602 ( 0.000 0.000 0.000) 0.000 6.770 ( 0.000 0.000 0.000) 0.000 6.775 ( 0.000 0.000 0.000) 0.000 6.805 ( 0.000 0.000 0.000) 0.000 7.048 ( 0.000 0.000 0.000) 0.000======================= Grid point 8 (5/28) =======================q-point: ( 0.17 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.819 ( 11.591 20.076 0.000) 23.182 0.843 ( 11.019 19.086 0.000) 22.039 1.414 ( 16.016 27.741 0.000) 32.033 1.755 ( -2.391 -4.141 0.000) 4.782 1.808 ( -2.981 -5.164 0.000) 5.963 2.006 ( -3.759 -6.510 0.000) 7.517 2.050 ( -3.475 -6.018 0.000) 6.949 2.100 ( -1.828 -3.167 0.000) 3.657 2.211 ( -1.693 -2.933 0.000) 3.387 2.247 ( 0.046 0.079 0.000) 0.092 2.265 ( 1.190 2.061 0.000) 2.380 2.367 ( 0.723 1.253 0.000) 1.446 2.375 ( -3.129 -5.420 0.000) 6.259 2.502 ( -1.653 -2.863 0.000) 3.306 2.524 ( -3.204 -5.550 0.000) 6.409 2.567 ( -0.669 -1.159 0.000) 1.338 2.682 ( -0.609 -1.054 0.000) 1.217 2.684 ( 0.359 0.621 0.000) 0.718 2.843 ( -0.559 -0.968 0.000) 1.118 2.848 ( -0.710 -1.230 0.000) 1.421 2.930 ( -1.816 -3.145 0.000) 3.631 2.986 ( 0.586 1.014 0.000) 1.171 3.084 ( -0.757 -1.312 0.000) 1.515 3.149 ( 1.372 2.377 0.000) 2.745 3.153 ( 0.444 0.768 0.000) 0.887 3.231 ( 0.587 1.017 0.000) 1.174 3.265 ( -0.156 -0.271 0.000) 0.312 3.278 ( -0.485 -0.841 0.000) 0.971 3.307 ( 0.377 0.653 0.000) 0.755 3.338 ( 1.622 2.810 0.000) 3.245 3.374 ( 2.232 3.865 0.000) 4.463 3.390 ( 4.149 7.187 0.000) 8.298 3.427 ( 2.581 4.470 0.000) 5.161 3.562 ( 2.408 4.170 0.000) 4.815 3.565 ( 0.126 0.219 0.000) 0.253 3.679 ( 1.623 2.811 0.000) 3.246 3.717 ( 4.264 7.386 0.000) 8.529 3.832 ( -0.485 -0.840 0.000) 0.970 3.932 ( 2.182 3.780 0.000) 4.365 3.988 ( 1.555 2.693 0.000) 3.110 4.033 ( -2.641 -4.574 0.000) 5.282 4.105 ( -0.670 -1.161 0.000) 1.341 4.168 ( -1.437 -2.489 0.000) 2.874 4.210 ( -2.359 -4.086 0.000) 4.718 4.241 ( 0.369 0.639 0.000) 0.738 4.359 ( -1.374 -2.379 0.000) 2.747 4.483 ( 2.228 3.860 0.000) 4.457 4.571 ( -3.795 -6.573 0.000) 7.590 4.641 ( -2.735 -4.738 0.000) 5.471 4.794 ( -0.351 -0.608 0.000) 0.702 4.871 ( 0.817 1.415 0.000) 1.633 4.967 ( -0.117 -0.203 0.000) 0.235 5.281 ( -2.332 -4.039 0.000) 4.663 5.305 ( -1.839 -3.186 0.000) 3.679 5.694 ( -2.732 -4.732 0.000) 5.464 5.760 ( -3.683 -6.379 0.000) 7.366 6.156 ( 0.701 1.214 0.000) 1.402 6.175 ( 0.445 0.771 0.000) 0.890 6.290 ( 0.840 1.454 0.000) 1.679 6.383 ( -0.039 -0.067 0.000) 0.078 6.421 ( 4.012 6.949 0.000) 8.024 6.632 ( 1.546 2.678 0.000) 3.093 6.674 ( 0.736 1.274 0.000) 1.471 6.730 ( 1.566 2.712 0.000) 3.131 6.890 ( -1.591 -2.756 0.000) 3.182 7.089 ( -1.493 -2.587 0.000) 2.987======================= Grid point 9 (6/28) =======================q-point: ( 0.33 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.174 ( 5.204 15.275 0.000) 16.138 1.204 ( 8.575 15.882 0.000) 18.049 1.597 ( -7.764 -4.819 0.000) 9.138 1.696 ( -1.551 -4.436 0.000) 4.700 1.832 ( 0.847 -2.497 0.000) 2.637 1.877 ( 3.930 -0.607 0.000) 3.977 1.978 ( 0.633 -1.779 0.000) 1.888 2.034 ( -0.058 -5.198 0.000) 5.198 2.214 ( 1.770 -0.392 0.000) 1.813 2.254 ( -1.420 1.157 0.000) 1.831 2.304 ( 2.271 5.370 0.000) 5.830 2.327 ( 0.828 0.861 0.000) 1.195 2.388 ( -1.629 0.795 0.000) 1.813 2.413 ( -1.708 -0.403 0.000) 1.755 2.435 ( -0.142 -4.204 0.000) 4.207 2.582 ( -0.604 -0.795 0.000) 0.998 2.688 ( -0.588 0.654 0.000) 0.880 2.694 ( -0.045 0.291 0.000) 0.294 2.789 ( 0.381 -5.294 0.000) 5.308 2.812 ( -1.888 -1.562 0.000) 2.450 2.834 ( -2.211 -2.206 0.000) 3.123 2.998 ( 1.282 -2.028 0.000) 2.399 3.069 ( -2.516 3.816 0.000) 4.570 3.152 ( -3.693 3.862 0.000) 5.343 3.169 ( 2.958 -2.745 0.000) 4.035 3.242 ( -0.700 -1.474 0.000) 1.632 3.272 ( 1.955 -1.396 0.000) 2.403 3.290 ( 2.547 -1.407 0.000) 2.910 3.346 ( -0.147 4.669 0.000) 4.672 3.405 ( 2.960 2.280 0.000) 3.737 3.445 ( -0.890 5.041 0.000) 5.119 3.466 ( -3.264 5.324 0.000) 6.245 3.542 ( 3.834 3.364 0.000) 5.100 3.563 ( 1.227 1.641 0.000) 2.049 3.624 ( 0.384 0.191 0.000) 0.429 3.725 ( 0.941 -0.654 0.000) 1.146 3.772 ( 1.365 -2.752 0.000) 3.072 3.799 ( -0.858 -3.585 0.000) 3.686 3.946 ( -3.727 2.784 0.000) 4.652 3.979 ( -0.160 0.685 0.000) 0.704 4.074 ( 4.242 0.099 0.000) 4.243 4.113 ( -0.110 2.702 0.000) 2.704 4.147 ( -0.537 -3.589 0.000) 3.629 4.157 ( 1.548 1.495 0.000) 2.152 4.263 ( 1.300 1.704 0.000) 2.143 4.338 ( 0.480 -1.155 0.000) 1.251 4.424 ( -4.222 -4.145 0.000) 5.916 4.520 ( -2.562 -7.091 0.000) 7.540 4.547 ( 1.089 1.415 0.000) 1.786 4.775 ( -4.027 5.559 0.000) 6.864 4.933 ( 3.682 0.154 0.000) 3.685 4.961 ( 0.254 -1.123 0.000) 1.151 5.211 ( -0.725 -2.714 0.000) 2.810 5.232 ( -1.674 -3.803 0.000) 4.155 5.623 ( -1.184 -1.716 0.000) 2.084 5.658 ( -1.469 -3.463 0.000) 3.761 6.175 ( -0.047 1.234 0.000) 1.235 6.186 ( 0.096 0.325 0.000) 0.339 6.325 ( 1.373 1.012 0.000) 1.706 6.368 ( -0.647 -0.961 0.000) 1.158 6.556 ( 3.033 5.415 0.000) 6.206 6.645 ( -2.811 2.338 0.000) 3.656 6.729 ( 3.836 -0.534 0.000) 3.873 6.772 ( 0.897 1.520 0.000) 1.765 6.826 ( -2.596 -2.121 0.000) 3.352 7.039 ( -0.633 -2.377 0.000) 2.460======================= Grid point 15 (7/28) =======================q-point: ( 0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 28Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.423 ( -4.705 -8.149 0.000) 9.410 1.423 ( 4.705 8.149 0.000) 9.410 1.520 ( -0.000 -0.000 0.000) 0.000 1.664 ( -1.050 -1.818 0.000) 2.099 1.664 ( 1.050 1.818 0.000) 2.099 1.866 ( -0.000 -0.000 0.000) 0.000 1.970 ( -0.670 -1.161 0.000) 1.340 1.970 ( 0.670 1.161 0.000) 1.340 2.213 ( -0.732 -1.267 0.000) 1.464 2.213 ( 0.732 1.267 0.000) 1.464 2.363 ( -1.004 -1.738 0.000) 2.007 2.363 ( 1.004 1.738 0.000) 2.007 2.375 ( 0.000 0.000 0.000) 0.000 2.398 ( -0.000 -0.000 0.000) 0.000 2.541 ( 0.000 0.000 0.000) 0.000 2.579 ( -0.356 -0.617 0.000) 0.713 2.579 ( 0.356 0.617 0.000) 0.713 2.693 ( -0.000 -0.000 0.000) 0.000 2.773 ( 0.000 0.000 0.000) 0.000 2.800 ( -0.021 -0.036 0.000) 0.042 2.800 ( 0.021 0.036 0.000) 0.042 2.972 ( -0.000 -0.000 0.000) 0.000 3.130 ( -0.912 -1.580 0.000) 1.825 3.130 ( 0.912 1.580 0.000) 1.825 3.183 ( 0.000 0.000 0.000) 0.000 3.228 ( -0.000 -0.000 0.000) 0.000 3.268 ( -0.528 -0.915 0.000) 1.056 3.268 ( 0.528 0.915 0.000) 1.056 3.445 ( -1.195 -2.070 0.000) 2.390 3.445 ( 1.195 2.070 0.000) 2.390 3.459 ( 0.000 0.000 0.000) 0.000 3.574 ( -2.076 -3.596 0.000) 4.152 3.574 ( 2.076 3.596 0.000) 4.152 3.659 ( -0.530 -0.918 0.000) 1.060 3.659 ( 0.530 0.918 0.000) 1.060 3.662 ( -3.321 -5.752 0.000) 6.641 3.662 ( 3.321 5.752 0.000) 6.641 3.674 ( 0.000 0.000 0.000) 0.000 3.979 ( -0.000 -0.000 0.000) 0.000 4.046 ( -1.473 -2.552 0.000) 2.947 4.046 ( 1.473 2.552 0.000) 2.947 4.109 ( -0.000 -0.000 0.000) 0.000 4.133 ( -0.000 -0.000 0.000) 0.000 4.249 ( 0.000 0.000 0.000) 0.000 4.285 ( -1.611 -2.791 0.000) 3.223 4.285 ( 1.611 2.791 0.000) 3.223 4.401 ( -1.752 -3.034 0.000) 3.504 4.401 ( 1.752 3.034 0.000) 3.504 4.564 ( -0.000 -0.000 0.000) 0.000 4.884 ( -2.215 -3.836 0.000) 4.429 4.884 ( 2.215 3.836 0.000) 4.429 4.961 ( 0.000 0.000 0.000) 0.000 5.178 ( -0.030 -0.052 0.000) 0.060 5.178 ( 0.030 0.052 0.000) 0.060 5.612 ( -0.424 -0.734 0.000) 0.847 5.612 ( 0.424 0.734 0.000) 0.847 6.189 ( -0.000 -0.000 0.000) 0.000 6.190 ( -0.000 -0.000 0.000) 0.000 6.347 ( -0.566 -0.980 0.000) 1.132 6.347 ( 0.566 0.980 0.000) 1.132 6.656 ( -1.646 -2.850 0.000) 3.291 6.656 ( 1.646 2.850 0.000) 3.291 6.699 ( 0.000 0.000 0.000) 0.000 6.798 ( -0.313 -0.543 0.000) 0.627 6.798 ( 0.313 0.543 0.000) 0.627 7.008 ( -0.000 -0.000 0.000) 0.000======================= Grid point 43 (8/28) =======================q-point: ( 0.00 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 28Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.418 ( 0.000 -0.000 21.356) 21.356 0.418 ( 0.000 -0.000 21.356) 21.356 0.796 ( -0.000 -0.000 40.804) 40.804 1.922 ( 0.000 -0.000 -0.395) 0.395 1.922 ( -0.000 0.000 -0.395) 0.395 2.011 ( -0.000 0.000 -6.639) 6.639 2.011 ( 0.000 -0.000 -6.639) 6.639 2.127 ( -0.000 0.000 -5.983) 5.983 2.127 ( 0.000 -0.000 -5.983) 5.983 2.330 ( 0.000 0.000 -1.638) 1.638 2.438 ( 0.000 0.000 3.896) 3.896 2.438 ( -0.000 0.000 3.896) 3.896 2.468 ( 0.000 0.000 0.801) 0.801 2.597 ( 0.000 0.000 -0.695) 0.695 2.620 ( 0.000 -0.000 -1.788) 1.788 2.620 ( -0.000 -0.000 -1.788) 1.788 2.761 ( 0.000 0.000 0.305) 0.305 2.761 ( 0.000 0.000 0.305) 0.305 2.839 ( 0.000 0.000 -8.631) 8.631 2.917 ( 0.000 0.000 -1.186) 1.186 2.917 ( -0.000 0.000 -1.186) 1.186 2.948 ( 0.000 -0.000 0.308) 0.308 2.948 ( 0.000 -0.000 0.308) 0.308 3.003 ( -0.000 -0.000 -0.312) 0.312 3.111 ( -0.000 0.000 -8.560) 8.560 3.166 ( -0.000 0.000 -0.317) 0.317 3.166 ( 0.000 0.000 -0.317) 0.317 3.191 ( 0.000 -0.000 0.814) 0.814 3.254 ( 0.000 0.000 0.455) 0.455 3.264 ( 0.000 0.000 -0.086) 0.086 3.344 ( 0.000 0.000 -4.286) 4.286 3.344 ( -0.000 0.000 -4.286) 4.286 3.421 ( 0.000 0.000 9.072) 9.072 3.421 ( 0.000 0.000 9.072) 9.072 3.531 ( 0.000 0.000 4.947) 4.947 3.579 ( 0.000 -0.000 1.912) 1.912 3.579 ( 0.000 0.000 1.912) 1.912 3.843 ( 0.000 0.000 1.067) 1.067 3.843 ( 0.000 0.000 1.067) 1.067 4.029 ( 0.000 0.000 13.037) 13.037 4.165 ( -0.000 -0.000 -0.487) 0.487 4.165 ( 0.000 0.000 -0.487) 0.487 4.181 ( 0.000 0.000 -12.128) 12.128 4.242 ( 0.000 0.000 -0.565) 0.565 4.242 ( 0.000 -0.000 -0.565) 0.565 4.454 ( 0.000 0.000 1.834) 1.834 4.454 ( 0.000 0.000 1.834) 1.834 4.707 ( -0.000 -0.000 8.489) 8.489 4.725 ( 0.000 0.000 -7.075) 7.075 4.805 ( 0.000 -0.000 -0.018) 0.018 4.845 ( 0.000 -0.000 -2.491) 2.491 4.845 ( 0.000 0.000 -2.491) 2.491 5.422 ( -0.000 0.000 0.611) 0.611 5.578 ( 0.000 0.000 12.710) 12.710 5.905 ( 0.000 0.000 0.814) 0.814 6.007 ( 0.000 0.000 -0.729) 0.729 6.156 ( 0.000 -0.000 2.990) 2.990 6.156 ( 0.000 -0.000 2.990) 2.990 6.157 ( 0.000 0.000 0.586) 0.586 6.255 ( 0.000 0.000 -0.528) 0.528 6.395 ( 0.000 0.000 -0.605) 0.605 6.395 ( 0.000 0.000 -0.605) 0.605 6.653 ( 0.000 -0.000 1.232) 1.232 6.653 ( 0.000 0.000 1.232) 1.232 6.937 ( -0.000 -0.000 -1.763) 1.763 6.937 ( 0.000 0.000 -1.763) 1.763======================= Grid point 44 (9/28) =======================q-point: ( 0.17 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.620 ( 14.160 8.175 13.759) 21.369 0.683 ( 16.560 9.561 13.329) 23.308 1.126 ( 23.760 13.718 24.990) 37.111 1.880 ( -4.080 -2.355 3.600) 5.929 1.914 ( -0.763 -0.440 0.738) 1.149 1.976 ( -2.893 -1.670 -9.876) 10.425 1.985 ( -1.882 -1.086 -7.758) 8.057 2.107 ( -1.259 -0.727 -5.623) 5.808 2.152 ( 0.592 0.342 -4.694) 4.744 2.266 ( -2.793 -1.613 -0.226) 3.233 2.326 ( -7.745 -4.472 0.889) 8.987 2.444 ( -2.422 -1.399 3.371) 4.381 2.461 ( -0.867 -0.501 -0.975) 1.398 2.478 ( -4.897 -2.827 -0.118) 5.656 2.560 ( -4.640 -2.679 -2.867) 6.077 2.653 ( 0.597 0.345 -1.105) 1.302 2.698 ( -4.782 -2.761 -0.144) 5.524 2.753 ( -2.798 -1.615 1.278) 3.474 2.800 ( 1.404 0.811 -2.153) 2.695 2.845 ( -0.693 -0.400 -3.299) 3.395 2.910 ( 0.303 0.175 0.276) 0.446 2.994 ( 0.200 0.116 -0.046) 0.236 3.008 ( 2.887 1.667 0.747) 3.416 3.056 ( 2.207 1.274 -3.449) 4.288 3.110 ( 1.266 0.731 -8.650) 8.772 3.186 ( 2.358 1.361 0.024) 2.723 3.228 ( 3.658 2.112 0.246) 4.231 3.264 ( 4.841 2.795 0.072) 5.591 3.304 ( 2.529 1.460 0.183) 2.926 3.315 ( 3.500 2.021 -0.308) 4.054 3.353 ( 1.521 0.878 2.363) 2.945 3.385 ( 0.741 0.428 3.375) 3.482 3.456 ( -2.124 -1.226 4.747) 5.344 3.495 ( 5.619 3.244 3.127) 7.202 3.519 ( 5.519 3.187 0.526) 6.395 3.606 ( 2.291 1.323 1.417) 3.001 3.683 ( 5.416 3.127 3.804) 7.319 3.849 ( 0.338 0.195 1.020) 1.092 3.887 ( 3.082 1.779 1.733) 3.958 3.985 ( -0.328 -0.189 7.091) 7.101 4.119 ( -3.424 -1.977 -0.282) 3.963 4.120 ( -4.201 -2.426 -7.765) 9.156 4.196 ( -1.609 -0.929 -1.608) 2.457 4.231 ( -1.074 -0.620 -0.935) 1.553 4.258 ( 1.779 1.027 1.450) 2.515 4.418 ( -2.710 -1.565 1.716) 3.569 4.462 ( 1.454 0.839 2.574) 3.073 4.682 ( -2.251 -1.300 4.492) 5.190 4.712 ( -1.335 -0.771 0.456) 1.608 4.771 ( -1.151 -0.664 -5.023) 5.196 4.792 ( -4.479 -2.586 -2.415) 5.708 4.865 ( 1.334 0.770 -3.408) 3.740 5.373 ( -3.545 -2.047 1.323) 4.302 5.534 ( -3.659 -2.113 10.921) 11.710 5.818 ( -5.620 -3.245 2.346) 6.901 5.884 ( -6.516 -3.762 1.316) 7.638 6.158 ( 0.181 0.105 2.105) 2.116 6.167 ( 0.749 0.432 0.591) 1.047 6.270 ( 1.232 0.711 0.037) 1.423 6.294 ( 7.765 4.483 1.380) 9.072 6.391 ( -0.312 -0.180 -0.519) 0.632 6.499 ( 5.659 3.267 -4.442) 7.901 6.669 ( 1.465 0.846 0.827) 1.882 6.673 ( 1.618 0.934 1.115) 2.176 6.916 ( -1.731 -0.999 -1.477) 2.485 6.978 ( 2.179 1.258 -5.379) 5.938======================= Grid point 45 (10/28) =======================q-point: ( 0.33 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 76Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.970 ( 14.455 8.346 7.998) 18.509 1.075 ( 16.105 9.298 10.120) 21.172 1.659 ( 15.585 8.998 4.250) 18.492 1.727 ( -8.511 -4.914 3.225) 10.343 1.866 ( -2.438 -1.407 3.126) 4.206 1.894 ( -3.370 -1.946 -4.461) 5.920 1.957 ( 1.310 0.756 -4.830) 5.062 2.066 ( -2.958 -1.708 -6.489) 7.332 2.119 ( -2.160 -1.247 -2.256) 3.363 2.189 ( -2.277 -1.315 -1.195) 2.889 2.242 ( -0.235 -0.135 -6.198) 6.204 2.325 ( -4.811 -2.777 -1.291) 5.703 2.410 ( -2.107 -1.217 -1.966) 3.128 2.446 ( -3.555 -2.052 -2.979) 5.072 2.450 ( -0.095 -0.055 3.958) 3.960 2.641 ( -1.817 -1.049 -2.901) 3.581 2.663 ( 0.440 0.254 -0.729) 0.889 2.710 ( -0.082 -0.048 5.268) 5.269 2.791 ( -1.559 -0.900 -2.057) 2.733 2.866 ( 1.498 0.865 -0.830) 1.919 2.938 ( 1.584 0.915 0.480) 1.891 2.957 ( -2.668 -1.540 1.381) 3.376 3.054 ( 1.121 0.647 2.151) 2.510 3.088 ( 0.436 0.252 -1.849) 1.917 3.162 ( 1.595 0.921 -6.047) 6.322 3.255 ( 2.826 1.632 -0.840) 3.370 3.256 ( -1.153 -0.666 -1.104) 1.730 3.305 ( -1.339 -0.773 1.087) 1.890 3.330 ( 2.057 1.187 0.422) 2.412 3.389 ( 1.036 0.598 4.004) 4.179 3.399 ( 2.052 1.185 2.134) 3.188 3.465 ( 7.418 4.283 0.449) 8.577 3.491 ( 2.273 1.312 5.058) 5.698 3.606 ( 2.331 1.346 6.295) 6.846 3.618 ( 3.436 1.984 1.418) 4.213 3.683 ( 3.619 2.089 0.146) 4.181 3.769 ( 2.481 1.433 6.878) 7.451 3.846 ( -0.806 -0.465 0.900) 1.295 3.958 ( 2.820 1.628 -0.860) 3.368 4.009 ( -4.195 -2.422 -1.835) 5.179 4.046 ( 2.164 1.249 -2.556) 3.574 4.050 ( -1.180 -0.681 -0.476) 1.444 4.138 ( -1.691 -0.977 -3.187) 3.738 4.188 ( -2.822 -1.629 -1.511) 3.592 4.283 ( 1.581 0.913 6.331) 6.589 4.360 ( -1.291 -0.745 1.137) 1.874 4.527 ( 3.209 1.853 1.254) 3.912 4.572 ( -6.367 -3.676 4.688) 8.720 4.652 ( -6.902 -3.985 -1.917) 8.197 4.681 ( -0.982 -0.567 1.396) 1.798 4.793 ( 1.814 1.047 -9.214) 9.449 4.899 ( 1.555 0.898 -3.225) 3.692 5.289 ( -2.843 -1.641 1.375) 3.559 5.422 ( -5.490 -3.169 6.503) 9.081 5.703 ( -3.646 -2.105 3.399) 5.411 5.755 ( -4.216 -2.434 3.599) 6.054 6.165 ( 0.347 0.200 1.048) 1.122 6.184 ( 0.538 0.311 0.422) 0.751 6.308 ( 1.881 1.086 0.458) 2.220 6.380 ( -0.696 -0.402 -0.331) 0.869 6.460 ( 6.033 3.483 0.182) 6.969 6.585 ( 1.599 0.923 -2.747) 3.310 6.716 ( 2.139 1.235 -0.961) 2.650 6.722 ( 2.464 1.423 0.821) 2.962 6.861 ( -2.797 -1.615 -0.720) 3.309 7.002 ( -0.007 -0.004 -5.368) 5.368======================= Grid point 46 (11/28) =======================q-point: (-0.50 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 47Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.190 ( -0.000 -0.000 6.755) 6.755 1.327 ( 0.000 0.000 11.706) 11.706 1.576 ( 0.000 0.000 1.322) 1.322 1.661 ( 0.000 0.000 -3.246) 3.246 1.851 ( 0.000 0.000 0.116) 0.116 1.910 ( 0.000 0.000 -1.202) 1.202 2.016 ( 0.000 0.000 -5.410) 5.410 2.020 ( 0.000 0.000 -6.636) 6.636 2.130 ( 0.000 0.000 -3.552) 3.552 2.186 ( 0.000 0.000 -6.287) 6.287 2.224 ( 0.000 0.000 -8.636) 8.636 2.258 ( 0.000 0.000 0.508) 0.508 2.386 ( 0.000 0.000 0.286) 0.286 2.420 ( 0.000 0.000 -1.068) 1.068 2.451 ( 0.000 0.000 3.561) 3.561 2.615 ( 0.000 0.000 3.723) 3.723 2.671 ( 0.000 0.000 -0.744) 0.744 2.709 ( 0.000 0.000 2.093) 2.093 2.766 ( 0.000 0.000 -0.930) 0.930 2.893 ( 0.000 0.000 3.565) 3.565 2.911 ( -0.000 -0.000 0.630) 0.630 2.960 ( 0.000 0.000 0.058) 0.058 3.065 ( 0.000 0.000 2.597) 2.597 3.079 ( 0.000 0.000 2.291) 2.291 3.181 ( 0.000 0.000 -7.196) 7.196 3.233 ( 0.000 0.000 -1.994) 1.994 3.280 ( 0.000 0.000 1.313) 1.313 3.292 ( 0.000 0.000 -1.358) 1.358 3.367 ( 0.000 0.000 5.233) 5.233 3.392 ( 0.000 0.000 -0.593) 0.593 3.443 ( 0.000 0.000 1.079) 1.079 3.506 ( 0.000 0.000 5.894) 5.894 3.597 ( -0.000 -0.000 -0.324) 0.324 3.622 ( 0.000 0.000 2.811) 2.811 3.640 ( 0.000 0.000 10.634) 10.634 3.732 ( 0.000 0.000 0.098) 0.098 3.813 ( 0.000 0.000 -1.818) 1.818 3.823 ( 0.000 0.000 0.732) 0.732 3.923 ( 0.000 0.000 4.297) 4.297 4.011 ( 0.000 0.000 -0.977) 0.977 4.069 ( 0.000 0.000 -3.983) 3.983 4.087 ( -0.000 -0.000 -0.259) 0.259 4.108 ( 0.000 0.000 -2.194) 2.194 4.113 ( 0.000 0.000 -3.517) 3.517 4.345 ( 0.000 0.000 5.870) 5.870 4.367 ( 0.000 0.000 -0.243) 0.243 4.456 ( -0.000 -0.000 5.890) 5.890 4.540 ( 0.000 0.000 -0.981) 0.981 4.573 ( 0.000 0.000 2.438) 2.438 4.666 ( 0.000 0.000 -1.010) 1.010 4.818 ( 0.000 0.000 -9.874) 9.874 4.923 ( 0.000 0.000 -2.594) 2.594 5.268 ( 0.000 0.000 1.707) 1.707 5.330 ( 0.000 0.000 3.889) 3.889 5.661 ( 0.000 0.000 4.111) 4.111 5.703 ( 0.000 0.000 4.530) 4.530 6.170 ( 0.000 0.000 0.541) 0.541 6.190 ( 0.000 0.000 0.523) 0.523 6.342 ( 0.000 0.000 0.342) 0.342 6.362 ( -0.000 -0.000 -0.193) 0.193 6.546 ( 0.000 0.000 -0.746) 0.746 6.590 ( 0.000 0.000 -1.453) 1.453 6.744 ( 0.000 0.000 -1.693) 1.693 6.773 ( 0.000 0.000 0.376) 0.376 6.805 ( 0.000 0.000 0.017) 0.017 6.998 ( 0.000 0.000 -4.344) 4.344======================= Grid point 51 (12/28) =======================q-point: ( 0.17 0.17 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.907 ( 10.105 17.502 8.494) 21.922 0.965 ( 9.618 16.659 9.775) 21.577 1.524 ( 12.132 21.013 11.702) 26.938 1.803 ( -2.841 -4.921 4.204) 7.068 1.867 ( -3.199 -5.541 4.688) 7.931 1.908 ( -1.746 -3.024 -8.868) 9.530 1.989 ( 0.327 0.567 -10.564) 10.585 2.040 ( -2.306 -3.995 -1.384) 4.816 2.148 ( -2.020 -3.498 -3.328) 5.233 2.225 ( -0.936 -1.621 -5.276) 5.598 2.252 ( -0.726 -1.258 0.126) 1.458 2.317 ( -3.960 -6.859 -3.191) 8.538 2.434 ( -0.964 -1.670 0.822) 2.097 2.445 ( -2.116 -3.665 -1.054) 4.361 2.496 ( -1.396 -2.417 -0.128) 2.794 2.639 ( -1.715 -2.970 -2.652) 4.335 2.649 ( -0.640 -1.109 1.959) 2.340 2.703 ( 0.495 0.857 1.839) 2.088 2.798 ( -0.259 -0.448 -2.981) 3.026 2.857 ( 0.744 1.288 0.702) 1.645 2.943 ( -0.535 -0.926 0.940) 1.423 2.996 ( 0.560 0.970 -0.261) 1.150 3.035 ( -0.601 -1.042 -0.852) 1.474 3.079 ( 1.378 2.386 -2.281) 3.577 3.155 ( 1.735 3.005 -5.788) 6.748 3.214 ( 0.423 0.733 0.040) 0.847 3.279 ( 1.561 2.703 0.238) 3.130 3.287 ( -0.244 -0.422 -0.209) 0.530 3.318 ( -0.267 -0.462 1.866) 1.941 3.381 ( 3.562 6.170 1.136) 7.215 3.407 ( 1.750 3.031 2.043) 4.053 3.444 ( 1.709 2.961 2.636) 4.317 3.450 ( 1.895 3.283 5.103) 6.357 3.576 ( 2.503 4.335 2.332) 5.522 3.596 ( 1.455 2.520 3.692) 4.701 3.719 ( 3.926 6.800 0.147) 7.853 3.739 ( 1.607 2.783 5.868) 6.690 3.849 ( -0.136 -0.235 1.457) 1.482 3.933 ( 1.167 2.021 -0.690) 2.433 4.005 ( 1.192 2.065 2.252) 3.280 4.014 ( -2.804 -4.857 -2.795) 6.266 4.106 ( -1.442 -2.498 -6.536) 7.144 4.158 ( -0.665 -1.152 2.343) 2.694 4.177 ( -1.796 -3.110 -1.520) 3.900 4.280 ( 0.207 0.358 4.615) 4.633 4.367 ( -1.606 -2.781 1.184) 3.423 4.507 ( 1.898 3.287 1.509) 4.084 4.628 ( -3.471 -6.012 4.012) 8.017 4.639 ( -2.770 -4.798 1.675) 5.787 4.744 ( -0.852 -1.476 -2.720) 3.210 4.774 ( 0.590 1.022 -8.184) 8.269 4.884 ( 0.837 1.449 -2.964) 3.404 5.305 ( -2.349 -4.069 1.320) 4.881 5.452 ( -3.329 -5.766 7.710) 10.187 5.728 ( -2.657 -4.603 3.088) 6.147 5.781 ( -3.070 -5.317 3.162) 6.906 6.169 ( 0.400 0.694 1.195) 1.439 6.179 ( 0.431 0.747 0.474) 0.984 6.295 ( 0.949 1.644 0.505) 1.964 6.380 ( -0.047 -0.082 -0.339) 0.352 6.424 ( 3.729 6.458 0.436) 7.470 6.582 ( 2.171 3.761 -4.152) 6.008 6.684 ( 0.674 1.168 1.064) 1.718 6.720 ( 1.594 2.761 0.059) 3.188 6.881 ( -1.386 -2.401 -0.960) 2.934 6.997 ( 0.043 0.075 -5.720) 5.721======================= Grid point 52 (13/28) =======================q-point: ( 0.33 0.17 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.229 ( 4.825 15.202 5.360) 16.825 1.304 ( 10.554 12.765 8.417) 18.579 1.634 ( -9.599 -4.173 3.026) 10.896 1.719 ( -4.889 -2.303 0.402) 5.419 1.832 ( 1.882 -3.140 0.102) 3.662 1.867 ( 3.403 -1.186 -0.942) 3.725 1.971 ( 1.486 -0.289 -1.971) 2.485 2.018 ( 0.757 -5.210 -1.450) 5.461 2.095 ( 0.393 2.446 -7.711) 8.099 2.178 ( -2.559 -1.865 -8.638) 9.200 2.211 ( -0.653 -3.003 -8.091) 8.655 2.266 ( 0.720 -1.486 -2.924) 3.358 2.385 ( 0.003 -1.453 0.048) 1.454 2.410 ( -0.175 -1.093 -0.475) 1.205 2.464 ( -0.956 2.203 3.866) 4.552 2.602 ( -1.686 -1.343 0.029) 2.156 2.668 ( 3.748 -2.009 0.121) 4.254 2.726 ( -0.981 3.909 1.992) 4.496 2.793 ( -0.585 1.013 -0.325) 1.214 2.865 ( 0.853 -1.540 2.938) 3.424 2.891 ( -1.950 -2.219 4.723) 5.571 3.004 ( 1.154 -2.780 2.194) 3.724 3.029 ( -1.536 3.020 -3.298) 4.729 3.115 ( 0.892 0.569 -1.587) 1.908 3.174 ( -1.414 1.768 -3.075) 3.818 3.242 ( 0.973 -0.637 -1.384) 1.808 3.264 ( 0.355 -0.312 -0.560) 0.733 3.278 ( -0.074 -0.801 1.535) 1.733 3.391 ( 1.146 5.444 2.386) 6.053 3.440 ( -1.662 3.512 1.812) 4.287 3.482 ( 2.022 1.698 4.061) 4.844 3.506 ( 0.537 4.237 2.343) 4.871 3.551 ( 4.312 2.972 0.283) 5.245 3.599 ( -0.964 -0.346 7.697) 7.765 3.650 ( 1.097 1.661 2.860) 3.484 3.756 ( -0.131 0.334 1.902) 1.936 3.789 ( 1.279 -2.406 2.039) 3.403 3.820 ( -2.670 -2.583 2.020) 4.228 3.952 ( 0.216 1.431 -0.348) 1.488 3.981 ( 1.487 -0.228 -1.231) 1.944 4.036 ( 1.179 -0.358 -3.674) 3.875 4.066 ( -0.443 -1.910 -4.719) 5.110 4.125 ( -1.371 1.123 -1.007) 2.038 4.170 ( -0.746 2.021 0.236) 2.167 4.307 ( 2.863 1.167 5.768) 6.544 4.346 ( 1.432 -0.446 0.944) 1.772 4.485 ( -4.769 -4.815 4.725) 8.262 4.520 ( -2.385 -6.445 0.125) 6.873 4.569 ( 1.087 1.463 2.284) 2.922 4.724 ( -2.487 3.133 -3.489) 5.308 4.801 ( 1.411 -0.402 -9.049) 9.167 4.924 ( 1.092 1.881 -1.800) 2.823 5.246 ( 0.331 -2.177 1.521) 2.676 5.326 ( -3.086 -5.790 4.056) 7.714 5.663 ( -0.976 -1.378 4.083) 4.419 5.698 ( -1.242 -2.779 4.697) 5.597 6.180 ( -0.163 1.003 0.525) 1.143 6.191 ( 0.137 0.330 0.445) 0.571 6.330 ( 1.263 1.039 0.521) 1.716 6.367 ( -0.611 -0.774 -0.091) 0.990 6.544 ( 2.653 4.469 -0.949) 5.282 6.619 ( -1.379 1.822 -2.734) 3.563 6.718 ( 2.200 -0.379 -0.199) 2.241 6.770 ( 1.276 2.290 0.205) 2.629 6.825 ( -2.309 -1.771 -0.127) 2.913 6.986 ( 0.052 -1.495 -4.400) 4.647======================= Grid point 58 (14/28) =======================q-point: ( 0.33 0.33 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 37Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.474 ( -3.380 -5.854 3.920) 7.814 1.474 ( 3.380 5.854 3.920) 7.814 1.561 ( -0.000 -0.000 4.183) 4.183 1.714 ( -1.051 -1.821 5.150) 5.563 1.714 ( 1.051 1.821 5.150) 5.563 1.823 ( -0.000 -0.000 -6.644) 6.644 1.962 ( -0.268 -0.464 -0.980) 1.117 1.962 ( 0.268 0.464 -0.980) 1.117 2.145 ( -0.581 -1.006 -4.939) 5.074 2.145 ( 0.581 1.006 -4.939) 5.074 2.175 ( -0.000 -0.000 -16.363) 16.363 2.232 ( 0.000 0.000 -9.624) 9.624 2.380 ( -0.643 -1.114 0.868) 1.552 2.380 ( 0.643 1.114 0.868) 1.552 2.561 ( -0.000 -0.000 1.400) 1.400 2.586 ( -0.571 -0.990 0.752) 1.368 2.586 ( 0.571 0.990 0.752) 1.368 2.787 ( -0.000 -0.000 3.965) 3.965 2.832 ( -0.124 -0.215 2.646) 2.658 2.832 ( 0.124 0.215 2.646) 2.658 2.859 ( -0.000 -0.000 4.684) 4.684 2.956 ( -0.000 -0.000 1.442) 1.442 3.095 ( -1.075 -1.862 -2.977) 3.672 3.095 ( 1.075 1.862 -2.977) 3.672 3.223 ( -0.865 -1.499 -4.212) 4.553 3.223 ( 0.865 1.499 -4.212) 4.553 3.239 ( -0.000 -0.000 4.373) 4.373 3.288 ( -0.000 -0.000 5.498) 5.498 3.487 ( -0.390 -0.676 1.598) 1.778 3.487 ( 0.390 0.676 1.598) 1.778 3.496 ( -0.000 -0.000 4.388) 4.388 3.551 ( -0.415 -0.719 0.530) 0.985 3.551 ( 0.415 0.719 0.530) 0.985 3.680 ( -3.174 -5.498 3.427) 7.214 3.680 ( 3.174 5.498 3.427) 7.214 3.713 ( -0.000 -0.000 3.780) 3.780 3.727 ( -0.597 -1.034 4.311) 4.473 3.727 ( 0.597 1.034 4.311) 4.473 3.970 ( -0.000 -0.000 -0.985) 0.985 4.017 ( -0.203 -0.352 -3.842) 3.864 4.017 ( 0.203 0.352 -3.842) 3.864 4.035 ( -0.000 -0.000 -5.424) 5.424 4.155 ( -0.000 -0.000 0.219) 0.219 4.227 ( -0.000 -0.000 -2.200) 2.200 4.331 ( -0.823 -1.426 4.866) 5.137 4.331 ( 0.823 1.426 4.866) 5.137 4.425 ( -0.670 -1.160 2.243) 2.612 4.425 ( 0.670 1.160 2.243) 2.612 4.586 ( -0.000 -0.000 2.342) 2.342 4.779 ( -0.941 -1.631 -7.148) 7.392 4.779 ( 0.941 1.631 -7.148) 7.392 4.956 ( -0.000 -0.000 -0.688) 0.688 5.234 ( -1.008 -1.745 2.277) 3.041 5.234 ( 1.008 1.745 2.277) 3.041 5.658 ( -0.481 -0.833 4.826) 4.921 5.658 ( 0.481 0.833 4.826) 4.921 6.192 ( -0.000 -0.000 0.316) 0.316 6.194 ( -0.000 -0.000 0.434) 0.434 6.350 ( -0.464 -0.804 0.331) 0.986 6.350 ( 0.464 0.804 0.331) 0.986 6.620 ( -1.164 -2.015 -2.940) 3.750 6.620 ( 1.164 2.015 -2.940) 3.750 6.709 ( 0.000 0.000 1.026) 1.026 6.801 ( -0.304 -0.527 0.359) 0.707 6.801 ( 0.304 0.527 0.359) 0.707 6.963 ( -0.000 -0.000 -3.922) 3.922======================= Grid point 86 (15/28) =======================q-point: ( 0.00 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 28Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.808 ( 0.000 -0.000 19.113) 19.113 0.808 ( -0.000 0.000 19.113) 19.113 1.542 ( 0.000 -0.000 36.254) 36.254 1.703 ( -0.000 0.000 -14.291) 14.291 1.703 ( 0.000 0.000 -14.291) 14.291 2.010 ( 0.000 -0.000 -4.882) 4.882 2.010 ( 0.000 -0.000 -4.882) 4.882 2.081 ( -0.000 0.000 3.932) 3.932 2.081 ( 0.000 0.000 3.932) 3.932 2.299 ( 0.000 0.000 -1.540) 1.540 2.424 ( 0.000 0.000 -2.696) 2.696 2.424 ( -0.000 0.000 -2.696) 2.696 2.490 ( 0.000 0.000 1.393) 1.393 2.572 ( 0.000 0.000 -3.022) 3.022 2.572 ( 0.000 0.000 -3.022) 3.022 2.578 ( 0.000 -0.000 -1.249) 1.249 2.653 ( 0.000 -0.000 -8.257) 8.257 2.836 ( 0.000 0.000 5.841) 5.841 2.836 ( 0.000 -0.000 5.841) 5.841 2.903 ( 0.000 -0.000 0.910) 0.910 2.903 ( 0.000 0.000 0.910) 0.910 2.946 ( 0.000 -0.000 -0.714) 0.714 2.946 ( -0.000 -0.000 -0.714) 0.714 2.990 ( -0.000 0.000 -0.922) 0.922 3.014 ( -0.000 -0.000 -2.510) 2.510 3.211 ( 0.000 -0.000 4.574) 4.574 3.211 ( -0.000 0.000 4.574) 4.574 3.211 ( 0.000 0.000 1.205) 1.205 3.218 ( 0.000 0.000 -5.847) 5.847 3.258 ( 0.000 0.000 -4.732) 4.732 3.258 ( 0.000 0.000 -4.732) 4.732 3.261 ( 0.000 0.000 -0.307) 0.307 3.565 ( 0.000 0.000 -3.467) 3.467 3.565 ( 0.000 0.000 -3.467) 3.467 3.580 ( 0.000 0.000 0.972) 0.972 3.592 ( 0.000 0.000 8.326) 8.326 3.592 ( 0.000 0.000 8.326) 8.326 3.860 ( 0.000 -0.000 -0.048) 0.048 3.860 ( 0.000 0.000 -0.048) 0.048 3.886 ( -0.000 -0.000 -16.242) 16.242 4.164 ( 0.000 0.000 0.599) 0.599 4.164 ( 0.000 0.000 0.599) 0.599 4.228 ( 0.000 -0.000 -0.776) 0.776 4.228 ( 0.000 -0.000 -0.776) 0.776 4.310 ( 0.000 -0.000 14.527) 14.527 4.508 ( 0.000 -0.000 3.729) 3.729 4.508 ( 0.000 -0.000 3.729) 3.729 4.616 ( 0.000 0.000 -1.617) 1.617 4.780 ( 0.000 -0.000 -4.183) 4.183 4.780 ( -0.000 0.000 -4.183) 4.183 4.869 ( 0.000 0.000 3.205) 3.205 4.870 ( 0.000 0.000 6.780) 6.780 5.446 ( 0.000 0.000 2.131) 2.131 5.696 ( 0.000 0.000 -0.970) 0.970 5.947 ( 0.000 0.000 3.811) 3.811 6.043 ( 0.000 0.000 4.309) 4.309 6.173 ( 0.000 0.000 1.033) 1.033 6.228 ( 0.000 0.000 4.112) 4.112 6.228 ( 0.000 0.000 4.112) 4.112 6.240 ( 0.000 -0.000 -0.959) 0.959 6.379 ( -0.000 -0.000 -1.133) 1.133 6.379 ( -0.000 -0.000 -1.133) 1.133 6.689 ( -0.000 0.000 2.526) 2.526 6.689 ( 0.000 -0.000 2.526) 2.526 6.889 ( 0.000 0.000 -3.107) 3.107 6.889 ( 0.000 0.000 -3.107) 3.107======================= Grid point 87 (16/28) =======================q-point: ( 0.17 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.917 ( 8.569 4.947 15.961) 18.779 0.936 ( 10.019 5.784 13.031) 17.425 1.669 ( 5.694 3.287 16.783) 18.025 1.703 ( 3.234 1.867 -2.568) 4.533 1.717 ( 1.115 0.644 -13.208) 13.270 1.950 ( -5.215 -3.011 -1.546) 6.218 2.012 ( -0.130 -0.075 -0.334) 0.366 2.051 ( -2.434 -1.405 1.005) 2.984 2.078 ( 0.114 0.066 -1.060) 1.068 2.261 ( -3.408 -1.967 1.205) 4.115 2.315 ( -7.320 -4.226 -1.791) 8.640 2.427 ( -1.154 -0.666 -2.278) 2.639 2.435 ( -6.592 -3.806 -2.133) 7.905 2.481 ( -4.599 -2.655 -5.032) 7.316 2.495 ( -0.347 -0.200 0.853) 0.943 2.623 ( 0.827 0.477 -2.140) 2.343 2.646 ( -2.144 -1.238 -2.980) 3.875 2.751 ( -3.808 -2.199 -0.923) 4.493 2.829 ( -0.879 -0.507 5.083) 5.183 2.871 ( 0.705 0.407 4.677) 4.747 2.925 ( 2.291 1.322 1.509) 3.045 2.957 ( 0.830 0.479 -3.257) 3.394 3.001 ( -0.922 -0.532 -1.067) 1.507 3.021 ( 4.156 2.400 0.418) 4.817 3.047 ( 3.334 1.925 0.041) 3.849 3.201 ( 0.209 0.120 0.063) 0.249 3.239 ( 1.493 0.862 -0.974) 1.980 3.259 ( 3.183 1.838 -0.093) 3.676 3.276 ( 2.772 1.600 -2.100) 3.828 3.307 ( 4.794 2.768 -0.234) 5.541 3.366 ( 6.558 3.786 0.540) 7.592 3.369 ( 6.305 3.640 -2.595) 7.729 3.513 ( -1.843 -1.064 2.036) 2.945 3.586 ( 1.445 0.834 -1.224) 2.070 3.614 ( 2.292 1.323 5.208) 5.842 3.636 ( 3.833 2.213 7.484) 8.695 3.687 ( 7.021 4.054 -3.232) 8.728 3.863 ( 0.184 0.106 -0.190) 0.285 3.864 ( -1.282 -0.740 -14.047) 14.125 3.907 ( 3.163 1.826 -0.494) 3.685 4.118 ( -3.128 -1.806 4.034) 5.415 4.123 ( -3.207 -1.851 0.944) 3.822 4.199 ( -2.715 -1.567 0.138) 3.138 4.211 ( -1.598 -0.923 -1.156) 2.178 4.356 ( 3.052 1.762 9.676) 10.298 4.468 ( -3.074 -1.775 3.431) 4.937 4.516 ( 0.700 0.404 3.648) 3.736 4.628 ( 0.939 0.542 -1.389) 1.762 4.728 ( -4.270 -2.465 -4.086) 6.403 4.785 ( 0.097 0.056 -2.933) 2.935 4.827 ( -3.228 -1.864 3.246) 4.943 4.835 ( -2.290 -1.322 5.694) 6.278 5.395 ( -3.993 -2.306 1.383) 4.814 5.617 ( -6.243 -3.605 -1.836) 7.439 5.879 ( -4.479 -2.586 4.422) 6.804 5.961 ( -4.604 -2.658 5.523) 7.666 6.180 ( 0.568 0.328 0.874) 1.093 6.201 ( -0.976 -0.563 1.635) 1.986 6.279 ( 1.944 1.122 1.249) 2.569 6.335 ( 6.424 3.709 2.683) 7.888 6.377 ( -0.099 -0.057 -0.927) 0.934 6.446 ( 4.453 2.571 -1.762) 5.435 6.701 ( 0.961 0.555 2.408) 2.651 6.705 ( 1.315 0.759 2.231) 2.699 6.876 ( -1.090 -0.629 -2.606) 2.894 6.900 ( 0.713 0.411 -3.658) 3.750======================= Grid point 88 (17/28) =======================q-point: ( 0.33 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 76Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.160 ( 11.372 6.565 11.010) 17.136 1.223 ( 13.665 7.889 4.259) 16.343 1.671 ( -1.471 -0.849 -11.119) 11.248 1.726 ( -3.950 -2.281 -7.059) 8.404 1.805 ( -2.999 -1.731 -1.018) 3.609 1.827 ( 0.559 0.323 5.076) 5.117 1.977 ( -3.809 -2.199 -2.571) 5.095 1.996 ( -3.325 -1.920 2.533) 4.599 2.067 ( 0.152 0.088 -2.626) 2.632 2.148 ( -5.815 -3.357 -2.022) 7.013 2.184 ( -2.340 -1.351 1.581) 3.130 2.313 ( -3.633 -2.098 -1.884) 4.599 2.388 ( -1.256 -0.725 -0.828) 1.669 2.414 ( -0.027 -0.016 0.285) 0.287 2.485 ( -0.298 -0.172 0.896) 0.960 2.625 ( 1.414 0.816 1.249) 2.056 2.635 ( 0.347 0.200 -2.309) 2.344 2.740 ( 2.322 1.341 -0.232) 2.692 2.805 ( -0.899 -0.519 4.396) 4.517 2.891 ( 0.347 0.200 2.482) 2.514 2.961 ( -1.051 -0.607 -0.184) 1.227 2.979 ( 1.973 1.139 3.558) 4.225 3.013 ( 1.792 1.035 -3.138) 3.759 3.091 ( 1.435 0.829 0.907) 1.889 3.123 ( 2.812 1.623 -0.634) 3.308 3.228 ( 2.051 1.184 -1.901) 3.037 3.252 ( -0.421 -0.243 -0.167) 0.515 3.312 ( 0.059 0.034 -0.056) 0.088 3.333 ( 3.302 1.906 0.698) 3.876 3.436 ( 0.642 0.371 1.107) 1.332 3.464 ( 6.907 3.988 -0.162) 7.977 3.477 ( 2.043 1.179 3.554) 4.265 3.535 ( 2.018 1.165 0.019) 2.331 3.638 ( 3.348 1.933 -0.645) 3.919 3.690 ( 3.050 1.761 1.658) 3.893 3.729 ( 3.676 2.123 4.355) 6.082 3.842 ( 4.143 2.392 -7.963) 9.290 3.857 ( -0.930 -0.537 -0.357) 1.132 3.875 ( 3.044 1.758 -3.073) 4.669 3.962 ( 0.425 0.245 4.144) 4.173 4.047 ( -2.221 -1.282 1.589) 3.017 4.048 ( -2.056 -1.187 0.718) 2.480 4.123 ( -2.769 -1.599 0.580) 3.250 4.155 ( -3.079 -1.778 -1.735) 3.956 4.393 ( -2.537 -1.465 2.371) 3.769 4.423 ( 2.729 1.576 7.341) 7.989 4.549 ( 2.143 1.237 2.042) 3.208 4.600 ( -5.989 -3.458 -3.357) 7.687 4.637 ( -1.182 -0.682 1.081) 1.740 4.721 ( -3.508 -2.026 1.698) 4.392 4.755 ( -2.686 -1.551 4.500) 5.466 4.844 ( 2.207 1.274 -2.062) 3.278 5.295 ( -3.542 -2.045 -0.478) 4.118 5.444 ( -7.689 -4.439 -2.914) 9.344 5.790 ( -2.598 -1.500 5.475) 6.244 5.865 ( -3.457 -1.996 5.973) 7.184 6.187 ( -0.294 -0.169 1.037) 1.091 6.194 ( 0.489 0.282 0.625) 0.843 6.322 ( 1.680 0.970 1.012) 2.188 6.372 ( -0.386 -0.223 -0.455) 0.637 6.471 ( 4.743 2.739 0.893) 5.549 6.534 ( 2.492 1.439 -2.045) 3.530 6.728 ( 1.199 0.692 1.883) 2.337 6.744 ( 1.924 1.111 1.483) 2.671 6.842 ( -1.788 -1.033 -1.317) 2.450 6.912 ( 0.247 0.143 -4.087) 4.097======================= Grid point 89 (18/28) =======================q-point: (-0.50 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 47Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.357 ( -0.000 -0.000 9.865) 9.865 1.513 ( -0.000 -0.000 -9.932) 9.932 1.541 ( 0.000 0.000 5.591) 5.591 1.581 ( 0.000 0.000 -0.886) 0.886 1.827 ( 0.000 0.000 -3.398) 3.398 1.832 ( 0.000 0.000 -7.420) 7.420 1.901 ( 0.000 0.000 0.049) 0.049 1.905 ( 0.000 0.000 -5.279) 5.279 2.079 ( 0.000 0.000 -2.881) 2.881 2.119 ( -2.175 -1.256 -2.699) 3.687 2.119 ( 2.175 1.256 0.076) 2.512 2.270 ( 0.000 0.000 -1.542) 1.542 2.372 ( 0.000 0.000 -0.888) 0.888 2.421 ( 0.000 0.000 0.755) 0.755 2.482 ( 0.000 0.000 0.881) 0.881 2.639 ( 0.000 0.000 -2.560) 2.560 2.692 ( -0.000 -0.000 4.620) 4.620 2.782 ( 0.000 0.000 4.654) 4.654 2.794 ( 0.000 0.000 4.595) 4.595 2.895 ( 0.000 0.000 -1.431) 1.431 2.928 ( 0.000 0.000 1.299) 1.299 3.005 ( 0.000 0.000 4.476) 4.476 3.039 ( 0.000 0.000 -3.813) 3.813 3.101 ( 0.000 0.000 -0.144) 0.144 3.179 ( 0.000 0.000 -2.252) 2.252 3.228 ( 0.000 0.000 8.328) 8.328 3.260 ( 0.000 0.000 -1.534) 1.534 3.292 ( -0.000 -0.000 -1.754) 1.754 3.393 ( 0.000 0.000 1.197) 1.197 3.456 ( 0.000 0.000 0.451) 0.451 3.466 ( 0.000 0.000 4.712) 4.712 3.544 ( 0.000 0.000 -2.495) 2.495 3.581 ( 0.000 0.000 -1.504) 1.504 3.689 ( 0.000 0.000 2.761) 2.761 3.716 ( 0.000 0.000 -1.070) 1.070 3.806 ( 0.000 0.000 1.441) 1.441 3.833 ( -0.000 -0.000 0.083) 0.083 3.851 ( 0.000 0.000 5.881) 5.881 3.932 ( 0.000 0.000 -5.635) 5.635 3.963 ( 0.000 0.000 -1.094) 1.094 4.009 ( 0.000 0.000 3.644) 3.644 4.065 ( -0.000 -0.000 -1.815) 1.815 4.079 ( 0.000 0.000 -0.617) 0.617 4.099 ( 0.000 0.000 0.266) 0.266 4.370 ( 0.000 0.000 0.837) 0.837 4.484 ( 0.000 0.000 6.538) 6.538 4.510 ( 0.000 0.000 -2.173) 2.173 4.553 ( -0.000 -0.000 3.922) 3.922 4.617 ( 0.000 0.000 1.022) 1.022 4.671 ( 0.000 0.000 1.421) 1.421 4.728 ( 0.000 0.000 1.799) 1.799 4.879 ( 0.000 0.000 -1.631) 1.631 5.268 ( 0.000 0.000 -1.576) 1.576 5.322 ( 0.000 0.000 -3.417) 3.417 5.763 ( 0.000 0.000 5.920) 5.920 5.818 ( 0.000 0.000 5.912) 5.912 6.184 ( 0.000 0.000 0.849) 0.849 6.200 ( 0.000 0.000 0.481) 0.481 6.350 ( 0.000 0.000 0.521) 0.521 6.360 ( -0.000 -0.000 -0.017) 0.017 6.536 ( -0.000 -0.000 -0.280) 0.280 6.556 ( 0.000 0.000 -1.564) 1.564 6.744 ( 0.000 0.000 1.508) 1.508 6.783 ( -0.000 -0.000 0.572) 0.572 6.805 ( 0.000 0.000 -0.075) 0.075 6.914 ( 0.000 0.000 -4.042) 4.042======================= Grid point 94 (19/28) =======================q-point: ( 0.17 0.17 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.106 ( 7.220 12.506 11.394) 18.395 1.124 ( 7.055 12.219 6.546) 15.554 1.685 ( 0.001 0.002 -13.257) 13.257 1.736 ( 0.497 0.861 -8.712) 8.768 1.819 ( 2.431 4.210 8.907) 10.147 1.907 ( -2.114 -3.661 6.211) 7.513 1.908 ( -2.270 -3.931 -1.720) 4.854 2.012 ( -2.024 -3.506 -1.463) 4.305 2.092 ( -0.679 -1.177 -1.149) 1.779 2.167 ( -3.937 -6.818 1.083) 7.947 2.236 ( -1.791 -3.102 -1.884) 4.047 2.275 ( -4.076 -7.061 -1.695) 8.327 2.404 ( -0.806 -1.396 -1.483) 2.190 2.431 ( -1.660 -2.875 -1.414) 3.608 2.506 ( 0.737 1.277 1.097) 1.838 2.615 ( -0.819 -1.419 -0.661) 1.767 2.639 ( 0.442 0.765 -1.534) 1.770 2.714 ( 0.414 0.716 -0.637) 1.044 2.812 ( -0.221 -0.382 5.011) 5.031 2.890 ( 0.593 1.028 2.940) 3.170 2.942 ( 0.605 1.047 -1.155) 1.673 2.970 ( -0.251 -0.435 -0.129) 0.518 3.045 ( 1.426 2.469 -1.157) 3.077 3.073 ( 1.925 3.335 -0.845) 3.942 3.095 ( 0.906 1.569 2.828) 3.358 3.217 ( 1.018 1.762 -0.612) 2.125 3.243 ( 0.469 0.812 -3.112) 3.250 3.272 ( -0.096 -0.166 -0.053) 0.199 3.355 ( 1.256 2.176 0.817) 2.642 3.387 ( 3.225 5.587 -0.898) 6.513 3.437 ( 2.927 5.070 1.694) 6.094 3.484 ( 2.663 4.613 -0.470) 5.348 3.523 ( 1.612 2.791 3.718) 4.921 3.657 ( 1.567 2.714 0.934) 3.270 3.665 ( 2.093 3.626 4.060) 5.832 3.715 ( 3.926 6.800 1.288) 7.957 3.781 ( 2.424 4.199 -2.625) 5.513 3.833 ( -0.548 -0.948 -8.461) 8.532 3.892 ( 0.919 1.591 -1.473) 2.355 3.949 ( 1.050 1.818 1.556) 2.613 4.051 ( -2.666 -4.618 0.670) 5.374 4.066 ( -1.739 -3.012 3.742) 5.108 4.157 ( -1.735 -3.006 -0.674) 3.535 4.166 ( -1.232 -2.134 -0.864) 2.611 4.402 ( 1.269 2.198 7.641) 8.051 4.407 ( -1.916 -3.319 2.786) 4.738 4.542 ( 0.960 1.664 2.821) 3.413 4.634 ( -0.160 -0.277 -0.832) 0.892 4.640 ( -3.176 -5.501 -2.785) 6.936 4.746 ( -2.336 -4.045 2.416) 5.259 4.782 ( -1.743 -3.019 5.627) 6.619 4.826 ( 1.279 2.215 -3.089) 4.010 5.316 ( -2.835 -4.910 0.054) 5.670 5.490 ( -4.786 -8.290 -2.655) 9.934 5.808 ( -2.007 -3.476 5.226) 6.589 5.886 ( -2.351 -4.072 5.969) 7.599 6.191 ( 0.353 0.612 0.658) 0.965 6.193 ( -0.092 -0.159 1.091) 1.106 6.311 ( 1.034 1.791 1.251) 2.417 6.372 ( -0.060 -0.105 -0.435) 0.452 6.440 ( 3.106 5.381 1.253) 6.338 6.518 ( 2.109 3.653 -2.296) 4.803 6.716 ( 0.567 0.981 2.302) 2.566 6.737 ( 1.211 2.097 1.539) 2.870 6.855 ( -0.831 -1.440 -1.708) 2.384 6.907 ( 0.052 0.091 -4.012) 4.013======================= Grid point 95 (20/28) =======================q-point: ( 0.33 0.17 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.350 ( 5.594 10.921 5.889) 13.610 1.406 ( 10.878 9.239 0.301) 14.276 1.645 ( -6.559 -2.190 -4.732) 8.379 1.673 ( -6.662 -1.027 -3.676) 7.678 1.799 ( -1.047 -0.511 -4.212) 4.370 1.865 ( -0.572 3.119 -1.000) 3.325 1.883 ( -1.424 -3.477 -0.905) 3.865 1.977 ( 3.215 -4.023 -3.152) 6.038 2.014 ( -3.388 -0.813 -1.394) 3.753 2.059 ( 0.682 -6.306 1.331) 6.481 2.128 ( -3.848 -3.881 -2.615) 6.059 2.220 ( 2.362 -5.524 -2.984) 6.708 2.372 ( -1.452 -0.634 -1.076) 1.915 2.413 ( 0.585 -0.880 0.143) 1.066 2.529 ( -1.025 3.401 3.062) 4.690 2.612 ( -0.018 0.139 1.235) 1.243 2.676 ( 4.053 -1.593 1.350) 4.559 2.739 ( -0.463 2.236 -0.493) 2.336 2.840 ( 1.793 2.559 4.892) 5.805 2.888 ( -0.847 -0.685 1.047) 1.511 2.958 ( -0.113 0.377 -0.742) 0.840 2.983 ( 0.924 0.842 2.264) 2.586 3.034 ( -1.677 -0.451 -2.304) 2.885 3.108 ( 0.865 -1.036 1.962) 2.381 3.154 ( 3.190 1.707 2.553) 4.428 3.222 ( -1.827 -1.951 0.598) 2.739 3.274 ( 1.478 2.774 -0.444) 3.175 3.283 ( 0.988 1.601 -0.913) 2.091 3.393 ( -1.476 1.676 -0.410) 2.271 3.472 ( 3.039 2.170 -2.251) 4.360 3.527 ( 0.683 2.904 0.751) 3.076 3.541 ( -1.618 3.979 2.555) 4.998 3.592 ( 1.778 4.063 2.623) 5.152 3.715 ( 0.661 2.078 2.122) 3.042 3.722 ( -0.074 4.144 3.207) 5.240 3.789 ( 1.045 1.969 1.236) 2.549 3.828 ( 0.913 -1.474 0.585) 1.830 3.871 ( 0.780 0.277 -2.321) 2.464 3.900 ( 0.753 -0.548 0.863) 1.270 3.944 ( 0.340 -1.129 0.193) 1.194 3.989 ( 0.223 -3.534 0.541) 3.582 4.012 ( -0.189 -4.178 -0.897) 4.277 4.105 ( -1.967 0.998 -1.061) 2.448 4.146 ( -0.973 1.300 -2.277) 2.797 4.369 ( 0.049 -0.113 1.362) 1.367 4.446 ( 2.402 0.223 5.883) 6.358 4.509 ( -1.795 -3.850 -0.410) 4.267 4.575 ( -3.217 -2.683 3.557) 5.495 4.616 ( 1.003 1.561 2.446) 3.070 4.694 ( -1.014 -0.288 -0.396) 1.126 4.726 ( -1.249 -1.660 2.702) 3.408 4.884 ( 1.203 2.819 -2.314) 3.840 5.242 ( 0.216 -2.684 -1.626) 3.145 5.324 ( -3.949 -6.711 -3.130) 8.393 5.765 ( -0.473 -0.653 5.855) 5.910 5.815 ( -1.299 -2.583 5.998) 6.659 6.193 ( -0.289 0.578 0.694) 0.948 6.201 ( 0.154 0.283 0.492) 0.588 6.344 ( 0.900 1.012 0.842) 1.595 6.366 ( -0.446 -0.320 0.024) 0.549 6.531 ( 1.908 2.839 -0.319) 3.436 6.566 ( 0.109 1.360 -2.156) 2.552 6.736 ( 0.765 0.157 1.830) 1.990 6.780 ( 1.165 2.031 0.754) 2.460 6.821 ( -1.590 -0.892 -0.332) 1.853 6.903 ( 0.259 -1.030 -3.910) 4.051======================= Grid point 101 (21/28) =======================q-point: ( 0.33 0.33 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 37Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.513 ( -0.827 -1.432 -0.506) 1.729 1.513 ( 0.827 1.432 -0.505) 1.729 1.609 ( -0.000 -0.000 -12.543) 12.543 1.666 ( -0.000 -0.000 5.619) 5.619 1.835 ( -0.086 -0.148 5.809) 5.811 1.835 ( 0.086 0.148 5.809) 5.811 1.842 ( 0.000 0.000 -16.220) 16.220 1.947 ( -1.650 -2.858 0.485) 3.335 1.947 ( 1.650 2.858 0.485) 3.335 2.077 ( -0.610 -1.057 -2.075) 2.407 2.077 ( 0.610 1.057 -2.075) 2.407 2.110 ( 0.000 0.000 -5.199) 5.199 2.382 ( -0.772 -1.338 -0.833) 1.755 2.382 ( 0.772 1.338 -0.833) 1.755 2.594 ( -0.000 -0.000 2.059) 2.059 2.619 ( -0.708 -1.226 3.178) 3.479 2.619 ( 0.708 1.226 3.178) 3.479 2.769 ( -0.000 -0.000 -3.483) 3.483 2.874 ( -0.284 -0.493 1.595) 1.693 2.874 ( 0.284 0.493 1.595) 1.693 2.957 ( -0.000 -0.000 6.899) 6.899 3.019 ( -0.769 -1.332 -4.275) 4.543 3.019 ( 0.769 1.332 -4.275) 4.543 3.071 ( -0.000 -0.000 7.822) 7.822 3.182 ( -0.771 -1.335 0.251) 1.562 3.182 ( 0.771 1.335 0.251) 1.562 3.312 ( -0.000 -0.000 2.712) 2.712 3.358 ( -0.000 -0.000 1.172) 1.172 3.432 ( -1.387 -2.403 -4.947) 5.672 3.432 ( 1.387 2.403 -4.947) 5.672 3.590 ( -0.353 -0.611 0.148) 0.720 3.590 ( 0.353 0.611 0.148) 0.720 3.639 ( -0.000 -0.000 9.010) 9.010 3.776 ( -1.002 -1.736 5.287) 5.654 3.776 ( 1.002 1.736 5.287) 5.654 3.791 ( -0.000 -0.000 2.929) 2.929 3.813 ( -0.907 -1.570 4.682) 5.020 3.813 ( 0.907 1.570 4.682) 5.020 3.924 ( -0.865 -1.499 -4.151) 4.497 3.924 ( 0.865 1.499 -4.151) 4.497 3.932 ( -0.000 -0.000 -3.793) 3.793 3.942 ( -0.000 -0.000 -1.688) 1.688 4.135 ( -0.000 -0.000 -2.098) 2.098 4.169 ( -0.000 -0.000 -3.656) 3.656 4.401 ( -1.535 -2.659 0.728) 3.156 4.401 ( 1.535 2.659 0.728) 3.156 4.503 ( -1.344 -2.327 5.705) 6.306 4.503 ( 1.344 2.327 5.705) 6.306 4.654 ( -0.000 -0.000 4.694) 4.694 4.696 ( -0.015 -0.026 -0.764) 0.765 4.696 ( 0.015 0.026 -0.764) 0.765 4.928 ( -0.000 -0.000 -2.450) 2.450 5.223 ( -0.990 -1.714 -2.680) 3.331 5.223 ( 0.990 1.714 -2.680) 3.331 5.772 ( -0.713 -1.235 5.999) 6.166 5.772 ( 0.713 1.235 5.999) 6.166 6.200 ( -0.000 -0.000 0.464) 0.464 6.204 ( -0.000 -0.000 0.461) 0.461 6.359 ( -0.246 -0.426 0.568) 0.751 6.359 ( 0.246 0.426 0.568) 0.751 6.572 ( -0.484 -0.838 -1.755) 2.004 6.572 ( 0.484 0.838 -1.755) 2.004 6.736 ( -0.000 -0.000 1.807) 1.807 6.809 ( -0.231 -0.400 0.427) 0.629 6.809 ( 0.231 0.400 0.427) 0.629 6.886 ( -0.000 -0.000 -3.783) 3.783======================= Grid point 129 (22/28) =======================q-point: ( 0.00 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 28Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.143 ( 0.000 -0.000 15.913) 15.913 1.143 ( 0.000 0.000 15.913) 15.913 1.429 ( 0.000 0.000 -14.332) 14.332 1.429 ( 0.000 0.000 -14.332) 14.332 1.976 ( 0.000 0.000 1.729) 1.729 1.976 ( -0.000 0.000 1.729) 1.729 2.057 ( -0.000 0.000 -5.136) 5.136 2.057 ( -0.000 0.000 -5.136) 5.136 2.108 ( 0.000 0.000 18.859) 18.859 2.265 ( 0.000 0.000 -2.570) 2.570 2.436 ( 0.000 0.000 3.505) 3.505 2.436 ( 0.000 0.000 3.505) 3.505 2.509 ( 0.000 0.000 -3.627) 3.627 2.509 ( 0.000 -0.000 -3.627) 3.627 2.519 ( 0.000 0.000 1.655) 1.655 2.551 ( -0.000 -0.000 -1.588) 1.588 2.628 ( 0.000 -0.000 9.323) 9.323 2.885 ( 0.000 0.000 1.410) 1.410 2.885 ( 0.000 0.000 1.410) 1.410 2.920 ( -0.000 0.000 -1.905) 1.905 2.920 ( 0.000 0.000 -1.905) 1.905 2.965 ( 0.000 -0.000 -14.043) 14.043 2.983 ( -0.000 0.000 -5.681) 5.681 2.986 ( 0.000 -0.000 -0.859) 0.859 3.015 ( 0.000 -0.000 7.934) 7.934 3.015 ( 0.000 -0.000 7.934) 7.934 3.154 ( 0.000 0.000 -6.345) 6.345 3.154 ( 0.000 0.000 -6.345) 6.345 3.234 ( 0.000 0.000 1.090) 1.090 3.251 ( -0.000 0.000 -0.693) 0.693 3.324 ( 0.000 0.000 6.929) 6.929 3.324 ( 0.000 -0.000 6.929) 6.929 3.461 ( 0.000 0.000 -6.834) 6.834 3.461 ( -0.000 0.000 -6.834) 6.834 3.596 ( -0.000 0.000 1.350) 1.350 3.660 ( 0.000 -0.000 -6.525) 6.525 3.732 ( 0.000 0.000 6.208) 6.208 3.732 ( 0.000 -0.000 6.208) 6.208 3.826 ( 0.000 0.000 -3.472) 3.472 3.826 ( 0.000 -0.000 -3.472) 3.472 4.186 ( 0.000 0.000 1.436) 1.436 4.186 ( -0.000 0.000 1.436) 1.436 4.211 ( -0.000 0.000 -1.073) 1.073 4.211 ( 0.000 0.000 -1.073) 1.073 4.538 ( -0.000 0.000 8.358) 8.358 4.593 ( 0.000 -0.000 4.961) 4.961 4.593 ( -0.000 -0.000 4.961) 4.961 4.616 ( 0.000 0.000 -0.405) 0.405 4.690 ( 0.000 0.000 -5.038) 5.038 4.690 ( -0.000 0.000 -5.038) 5.038 4.911 ( 0.000 0.000 1.491) 1.491 4.932 ( 0.000 -0.000 0.026) 0.026 5.512 ( 0.000 0.000 4.714) 4.714 5.616 ( 0.000 0.000 -5.693) 5.693 6.040 ( 0.000 0.000 4.966) 4.966 6.096 ( 0.000 0.000 -0.061) 0.061 6.195 ( -0.000 0.000 1.251) 1.251 6.219 ( -0.000 -0.000 -1.218) 1.218 6.301 ( 0.000 0.000 3.256) 3.256 6.301 ( 0.000 -0.000 3.256) 3.256 6.350 ( -0.000 -0.000 -1.939) 1.939 6.350 ( 0.000 0.000 -1.939) 1.939 6.749 ( 0.000 0.000 3.610) 3.610 6.749 ( 0.000 -0.000 3.610) 3.610 6.822 ( -0.000 0.000 -3.830) 3.830 6.822 ( 0.000 -0.000 -3.830) 3.830======================= Grid point 130 (23/28) =======================q-point: ( 0.17 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.179 ( 3.146 1.817 12.454) 12.973 1.207 ( 5.164 2.981 14.101) 15.310 1.424 ( -0.150 -0.086 -13.432) 13.433 1.464 ( 2.880 1.663 -13.128) 13.543 1.941 ( -3.167 -1.828 2.166) 4.250 1.949 ( -1.303 -0.752 2.808) 3.186 2.022 ( -3.116 -1.799 -4.691) 5.912 2.022 ( -2.119 -1.223 -4.247) 4.902 2.187 ( 2.390 1.380 12.350) 12.655 2.280 ( -1.693 -0.977 -0.927) 2.163 2.317 ( -7.565 -4.368 2.464) 9.076 2.378 ( -7.371 -4.256 -3.383) 9.159 2.413 ( -1.434 -0.828 0.997) 1.933 2.426 ( -1.896 -1.095 0.275) 2.207 2.529 ( -0.150 -0.086 2.324) 2.331 2.576 ( 0.418 0.241 -2.559) 2.604 2.645 ( -0.445 -0.257 5.299) 5.324 2.748 ( -3.920 -2.263 -1.022) 4.640 2.893 ( 0.388 0.224 0.143) 0.470 2.933 ( 1.732 1.000 3.964) 4.440 2.957 ( -0.119 -0.069 -1.944) 1.949 2.963 ( 2.585 1.492 1.167) 3.205 3.014 ( 1.011 0.584 2.489) 2.749 3.039 ( 3.180 1.836 3.223) 4.885 3.063 ( 3.040 1.755 3.301) 4.819 3.113 ( 4.359 2.517 -9.744) 10.968 3.142 ( -0.243 -0.140 -5.419) 5.427 3.186 ( 3.128 1.806 -7.450) 8.279 3.284 ( 3.042 1.756 1.612) 3.865 3.303 ( 4.458 2.574 -0.478) 5.169 3.395 ( 4.106 2.371 5.294) 7.107 3.405 ( 6.059 3.498 3.861) 7.991 3.501 ( 1.602 0.925 -4.234) 4.621 3.502 ( 3.344 1.931 -5.519) 6.736 3.621 ( 2.556 1.476 -1.013) 3.121 3.657 ( 1.555 0.898 -4.377) 4.731 3.736 ( 0.328 0.189 5.838) 5.850 3.786 ( 4.292 2.478 5.532) 7.427 3.827 ( 0.024 0.014 -3.522) 3.522 3.875 ( 3.954 2.283 -3.297) 5.632 4.153 ( -2.683 -1.549 1.912) 3.640 4.166 ( -2.034 -1.175 1.735) 2.920 4.186 ( -2.107 -1.216 -1.472) 2.843 4.191 ( -1.872 -1.081 -0.878) 2.332 4.544 ( 0.473 0.273 7.925) 7.943 4.547 ( -3.602 -2.080 4.693) 6.271 4.598 ( 0.137 0.079 4.043) 4.046 4.632 ( 1.471 0.850 0.383) 1.742 4.641 ( -4.002 -2.311 -4.893) 6.730 4.701 ( 1.061 0.613 -4.928) 5.078 4.871 ( -3.130 -1.807 1.820) 4.047 4.897 ( -2.630 -1.518 -0.047) 3.037 5.444 ( -5.399 -3.117 3.905) 7.357 5.536 ( -6.272 -3.621 -5.296) 8.972 5.976 ( -4.137 -2.389 4.751) 6.737 6.025 ( -4.333 -2.502 0.328) 5.014 6.198 ( 0.199 0.115 0.884) 0.913 6.211 ( -0.504 -0.291 -0.356) 0.682 6.317 ( 1.150 0.664 2.288) 2.645 6.354 ( 0.335 0.193 -1.539) 1.587 6.384 ( 5.139 2.967 2.184) 6.323 6.417 ( 4.387 2.533 -1.439) 5.266 6.757 ( 0.684 0.395 3.100) 3.199 6.758 ( 0.735 0.424 3.480) 3.582 6.819 ( -0.205 -0.118 -3.237) 3.245 6.829 ( 0.527 0.304 -3.787) 3.836======================= Grid point 131 (24/28) =======================q-point: ( 0.33 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 76Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.286 ( 5.624 3.247 4.374) 7.830 1.364 ( 7.887 4.554 9.987) 13.516 1.434 ( 0.945 0.546 -11.022) 11.076 1.550 ( 3.890 2.246 -9.680) 10.672 1.827 ( -6.091 -3.517 3.249) 7.748 1.909 ( -2.505 -1.446 3.209) 4.320 1.915 ( -5.718 -3.301 -4.724) 8.118 1.967 ( -3.193 -1.844 -2.913) 4.699 2.113 ( -4.304 -2.485 3.828) 6.273 2.156 ( -5.229 -3.019 2.970) 6.729 2.176 ( -5.188 -2.995 -2.586) 6.525 2.237 ( -4.109 -2.372 -4.882) 6.807 2.398 ( -1.137 -0.657 1.802) 2.230 2.432 ( -0.213 -0.123 -0.538) 0.592 2.520 ( -0.373 -0.215 2.644) 2.679 2.579 ( -0.031 -0.018 -3.276) 3.276 2.699 ( 5.443 3.143 5.908) 8.626 2.757 ( 3.859 2.228 0.567) 4.492 2.914 ( 0.135 0.078 2.156) 2.162 2.930 ( -0.640 -0.369 7.130) 7.169 2.965 ( 0.048 0.028 -0.891) 0.893 3.025 ( -0.049 -0.028 3.346) 3.347 3.028 ( 1.838 1.061 -1.523) 2.612 3.100 ( 1.086 0.627 2.659) 2.939 3.122 ( 2.160 1.247 -0.941) 2.665 3.177 ( 2.866 1.655 -3.771) 5.017 3.182 ( 3.035 1.752 -2.530) 4.323 3.287 ( 3.780 2.182 -6.175) 7.561 3.370 ( 4.358 2.516 3.096) 5.908 3.433 ( 6.103 3.524 -2.833) 7.595 3.447 ( 0.894 0.516 2.337) 2.555 3.509 ( -0.372 -0.215 -3.044) 3.074 3.538 ( 3.547 2.048 2.827) 4.976 3.593 ( 3.832 2.212 -2.989) 5.340 3.685 ( 3.580 2.067 0.343) 4.148 3.751 ( 1.124 0.649 3.921) 4.130 3.756 ( 4.063 2.346 -5.163) 6.976 3.822 ( -0.432 -0.249 -3.115) 3.154 3.913 ( 5.553 3.206 5.363) 8.360 3.988 ( 4.485 2.590 -1.813) 5.487 4.079 ( -2.983 -1.722 2.215) 4.095 4.092 ( -3.384 -1.953 2.453) 4.613 4.121 ( -3.227 -1.863 -1.963) 4.212 4.125 ( -3.268 -1.887 -0.786) 3.855 4.452 ( -3.814 -2.202 3.668) 5.731 4.528 ( -4.925 -2.844 -4.058) 6.986 4.554 ( 0.442 0.255 5.896) 5.918 4.599 ( 0.162 0.094 2.013) 2.022 4.665 ( 0.420 0.242 1.230) 1.322 4.710 ( -1.810 -1.045 -3.149) 3.779 4.810 ( -0.691 -0.399 2.665) 2.782 4.847 ( -0.342 -0.197 -0.036) 0.396 5.300 ( -5.780 -3.337 1.760) 6.903 5.365 ( -7.471 -4.314 -4.474) 9.718 5.892 ( -2.651 -1.531 4.370) 5.336 5.932 ( -3.285 -1.896 0.612) 3.842 6.201 ( -0.133 -0.077 0.442) 0.468 6.203 ( 0.068 0.039 0.207) 0.221 6.343 ( 0.983 0.567 1.136) 1.606 6.362 ( 0.192 0.111 -0.729) 0.762 6.490 ( 3.501 2.021 0.970) 4.157 6.507 ( 2.814 1.625 -0.954) 3.386 6.777 ( 0.918 0.530 1.834) 2.118 6.777 ( 0.781 0.451 3.052) 3.182 6.812 ( -0.434 -0.251 -1.748) 1.819 6.841 ( 0.385 0.222 -3.497) 3.525======================= Grid point 132 (25/28) =======================q-point: (-0.50 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 47Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.379 ( 0.000 0.000 -2.254) 2.254 1.446 ( -0.000 -0.000 -8.251) 8.251 1.525 ( -0.000 -0.000 5.956) 5.956 1.564 ( 0.000 0.000 -0.358) 0.358 1.753 ( 0.000 0.000 -1.681) 1.681 1.807 ( 0.000 0.000 -5.214) 5.214 1.864 ( 0.000 0.000 4.412) 4.412 1.902 ( 0.000 0.000 -0.242) 0.242 2.079 ( 0.000 0.000 -0.311) 0.311 2.095 ( 0.000 0.000 3.681) 3.681 2.107 ( 0.000 0.000 -2.043) 2.043 2.190 ( 0.000 0.000 -5.565) 5.565 2.380 ( 0.000 0.000 1.827) 1.827 2.419 ( 0.000 0.000 -1.440) 1.440 2.516 ( 0.000 0.000 2.675) 2.675 2.578 ( 0.000 0.000 -3.560) 3.560 2.789 ( 0.000 0.000 4.310) 4.310 2.831 ( 0.000 0.000 -0.086) 0.086 2.902 ( 0.000 0.000 3.092) 3.092 2.921 ( 0.000 0.000 7.492) 7.492 2.947 ( 0.000 0.000 -0.420) 0.420 3.027 ( 0.000 0.000 2.745) 2.745 3.046 ( 0.000 0.000 -5.096) 5.096 3.112 ( 0.000 0.000 6.098) 6.098 3.154 ( 0.000 0.000 -6.964) 6.964 3.215 ( 0.000 0.000 -4.010) 4.010 3.232 ( -0.000 -0.000 3.641) 3.641 3.327 ( 0.000 0.000 -0.959) 0.959 3.448 ( 0.000 0.000 4.166) 4.166 3.465 ( 0.000 0.000 1.527) 1.527 3.499 ( -0.000 -0.000 -1.550) 1.550 3.522 ( 0.000 0.000 -2.160) 2.160 3.560 ( 0.000 0.000 2.827) 2.827 3.638 ( 0.000 0.000 -4.393) 4.393 3.746 ( 0.000 0.000 -1.573) 1.573 3.770 ( 0.000 0.000 3.306) 3.306 3.804 ( 0.000 0.000 -6.048) 6.048 3.819 ( 0.000 0.000 -1.666) 1.666 3.977 ( -0.000 -0.000 4.332) 4.332 3.997 ( 0.000 0.000 1.662) 1.662 4.050 ( 0.000 0.000 0.203) 0.203 4.063 ( 0.000 0.000 -0.955) 0.955 4.079 ( 0.000 0.000 2.146) 2.146 4.096 ( 0.000 0.000 -0.430) 0.430 4.403 ( 0.000 0.000 2.542) 2.542 4.459 ( 0.000 0.000 -2.997) 2.997 4.573 ( 0.000 0.000 3.043) 3.043 4.598 ( 0.000 0.000 0.736) 0.736 4.640 ( 0.000 0.000 1.647) 1.647 4.678 ( 0.000 0.000 -1.457) 1.457 4.813 ( -0.000 -0.000 4.850) 4.850 4.866 ( 0.000 0.000 -0.586) 0.586 5.233 ( -0.000 -0.000 -1.171) 1.171 5.250 ( 0.000 0.000 -3.000) 3.000 5.861 ( 0.000 0.000 3.742) 3.742 5.889 ( 0.000 0.000 1.111) 1.111 6.199 ( 0.000 0.000 0.618) 0.618 6.205 ( 0.000 0.000 -0.035) 0.035 6.359 ( 0.000 0.000 0.295) 0.295 6.361 ( 0.000 0.000 0.035) 0.035 6.534 ( -0.000 -0.000 0.078) 0.078 6.538 ( 0.000 0.000 -0.391) 0.391 6.788 ( 0.000 0.000 2.742) 2.742 6.794 ( -0.000 -0.000 0.511) 0.511 6.801 ( 0.000 0.000 -0.288) 0.288 6.845 ( 0.000 0.000 -3.241) 3.241======================= Grid point 137 (26/28) =======================q-point: ( 0.17 0.17 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.245 ( 2.776 4.808 7.015) 8.946 1.312 ( 3.705 6.416 8.952) 11.621 1.441 ( 1.437 2.489 -10.336) 10.728 1.525 ( 2.203 3.815 -10.583) 11.463 1.891 ( -2.303 -3.989 1.589) 4.872 1.892 ( -2.426 -4.202 1.045) 4.963 1.974 ( -1.325 -2.296 -1.768) 3.186 1.993 ( -0.839 -1.454 -2.054) 2.653 2.133 ( -3.353 -5.808 4.473) 8.062 2.187 ( -3.939 -6.823 -0.403) 7.889 2.214 ( -3.631 -6.289 -0.178) 7.264 2.239 ( -4.262 -7.383 -2.624) 8.919 2.409 ( -1.068 -1.850 0.217) 2.148 2.412 ( -0.009 -0.016 1.088) 1.088 2.551 ( 1.545 2.676 2.550) 4.006 2.600 ( 1.372 2.376 -2.580) 3.766 2.656 ( 0.885 1.532 5.810) 6.074 2.714 ( 0.188 0.326 0.151) 0.406 2.893 ( -0.139 -0.240 2.225) 2.243 2.937 ( -0.506 -0.876 0.146) 1.022 2.973 ( 1.206 2.089 4.462) 5.072 2.993 ( 0.135 0.234 2.235) 2.251 3.060 ( 1.133 1.963 3.366) 4.058 3.086 ( 2.364 4.095 1.289) 4.901 3.093 ( 0.857 1.484 -1.995) 2.631 3.161 ( 2.298 3.981 -4.505) 6.436 3.178 ( 0.810 1.403 -2.341) 2.847 3.253 ( 2.354 4.077 -7.053) 8.479 3.352 ( 1.688 2.924 0.420) 3.402 3.360 ( 1.696 2.938 0.057) 3.393 3.470 ( 2.419 4.189 1.683) 5.121 3.486 ( 2.334 4.043 0.987) 4.772 3.550 ( 2.158 3.738 -4.488) 6.226 3.553 ( 2.199 3.809 -0.805) 4.472 3.704 ( 2.770 4.798 -1.868) 5.846 3.707 ( 2.802 4.853 -2.147) 6.001 3.761 ( 1.096 1.898 3.635) 4.244 3.805 ( 0.457 0.791 0.974) 1.335 3.892 ( 2.816 4.878 1.594) 5.854 3.944 ( 2.446 4.236 -2.126) 5.334 4.090 ( -2.542 -4.403 2.652) 5.734 4.120 ( -1.962 -3.399 1.784) 4.311 4.137 ( -2.079 -3.601 -1.990) 4.609 4.145 ( -1.890 -3.273 -0.823) 3.868 4.469 ( -2.658 -4.603 3.717) 6.486 4.534 ( -2.213 -3.834 0.290) 4.436 4.568 ( -0.589 -1.021 3.338) 3.540 4.639 ( 0.235 0.407 -0.615) 0.774 4.639 ( 1.027 1.779 3.940) 4.443 4.722 ( 0.354 0.614 -4.369) 4.426 4.817 ( -1.207 -2.091 1.940) 3.098 4.846 ( -1.707 -2.956 0.233) 3.421 5.335 ( -3.982 -6.897 2.518) 8.352 5.409 ( -4.724 -8.182 -4.747) 10.573 5.909 ( -1.959 -3.393 4.529) 5.989 5.953 ( -2.257 -3.910 0.494) 4.542 6.202 ( 0.160 0.278 0.446) 0.549 6.205 ( -0.096 -0.166 0.176) 0.260 6.339 ( 0.696 1.205 1.421) 1.989 6.361 ( 0.229 0.396 -0.843) 0.959 6.466 ( 2.426 4.201 1.250) 5.010 6.487 ( 2.080 3.603 -1.152) 4.317 6.769 ( 0.363 0.628 3.172) 3.254 6.774 ( 0.631 1.093 2.165) 2.506 6.817 ( -0.072 -0.125 -2.164) 2.169 6.835 ( 0.144 0.249 -3.554) 3.566======================= Grid point 138 (27/28) =======================q-point: ( 0.33 0.17 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.361 ( 3.862 4.358 -0.014) 5.823 1.422 ( 2.850 2.505 -2.727) 4.673 1.521 ( 1.622 4.462 -2.836) 5.530 1.566 ( 0.433 -2.162 -4.812) 5.294 1.783 ( -4.355 -0.323 2.739) 5.155 1.844 ( -1.352 0.849 -2.036) 2.587 1.917 ( -3.213 0.947 2.401) 4.121 1.959 ( -3.624 0.645 -1.980) 4.180 2.032 ( -0.260 -4.662 3.764) 5.998 2.080 ( -0.492 -4.400 0.063) 4.428 2.093 ( -2.420 -4.887 -0.774) 5.508 2.147 ( 1.542 -5.750 -4.334) 7.363 2.364 ( -0.913 -1.685 0.778) 2.069 2.396 ( 0.284 -2.369 -1.843) 3.015 2.578 ( -2.088 4.157 2.495) 5.279 2.625 ( -1.884 3.695 -1.522) 4.418 2.728 ( 4.662 -1.048 3.202) 5.752 2.747 ( 3.146 -2.259 1.287) 4.081 2.893 ( 0.629 -0.478 1.857) 2.018 2.923 ( 0.538 -2.501 -0.601) 2.628 2.978 ( -1.393 1.603 3.928) 4.466 2.998 ( 0.126 -1.275 1.364) 1.871 3.088 ( 0.443 2.070 3.767) 4.321 3.110 ( -1.614 2.848 -0.478) 3.309 3.179 ( 2.555 1.407 -2.538) 3.867 3.220 ( 1.173 1.518 -2.961) 3.528 3.230 ( 1.235 4.245 2.015) 4.858 3.310 ( 0.958 0.668 -0.076) 1.170 3.370 ( 0.532 -1.993 -0.233) 2.076 3.415 ( 3.269 -1.558 -2.641) 4.481 3.533 ( 0.157 2.728 0.429) 2.766 3.550 ( 0.641 2.340 -1.168) 2.693 3.630 ( -0.239 7.586 1.337) 7.707 3.666 ( 2.392 6.171 -3.253) 7.375 3.771 ( 0.462 4.386 0.709) 4.467 3.788 ( 0.768 3.552 0.479) 3.665 3.814 ( 0.229 2.983 -0.789) 3.094 3.837 ( 0.278 2.494 -1.009) 2.704 3.957 ( 0.787 -0.639 3.628) 3.767 3.991 ( -0.198 -2.918 0.615) 2.988 4.009 ( 0.663 -4.636 2.055) 5.114 4.030 ( -1.874 -5.316 1.362) 5.799 4.085 ( -0.870 -0.959 -0.895) 1.574 4.096 ( 0.487 0.143 -2.424) 2.476 4.398 ( -0.883 -2.044 1.921) 2.941 4.445 ( -1.241 -3.908 -2.682) 4.899 4.568 ( 0.372 0.408 4.156) 4.193 4.617 ( -1.896 -1.140 -0.090) 2.214 4.668 ( -1.391 2.092 2.933) 3.861 4.706 ( -0.827 1.277 -0.052) 1.522 4.797 ( -0.076 -1.424 3.379) 3.668 4.845 ( 2.367 0.509 -1.725) 2.973 5.215 ( -1.427 -4.298 -0.160) 4.532 5.251 ( -3.450 -6.098 -3.569) 7.863 5.861 ( -0.641 -1.109 3.667) 3.884 5.888 ( -1.149 -2.157 1.178) 2.713 6.204 ( -0.183 0.304 0.403) 0.537 6.207 ( 0.024 0.230 0.107) 0.255 6.359 ( 0.360 0.759 0.636) 1.054 6.366 ( -0.122 0.260 -0.126) 0.314 6.531 ( 1.227 1.802 0.273) 2.197 6.540 ( 0.696 1.381 -0.731) 1.710 6.779 ( 0.385 -0.166 2.453) 2.489 6.796 ( 0.443 1.095 0.760) 1.405 6.812 ( -0.578 0.249 -0.493) 0.800 6.838 ( 0.330 -0.546 -2.964) 3.032======================= Grid point 144 (28/28) =======================q-point: ( 0.33 0.33 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 37Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.449 ( -0.000 -0.000 -2.511) 2.511 1.480 ( -0.059 -0.102 -1.671) 1.675 1.480 ( 0.059 0.102 -1.671) 1.675 1.533 ( -0.000 -0.000 -10.652) 10.652 1.836 ( -0.000 -0.000 7.958) 7.958 1.899 ( -0.579 -1.002 1.423) 1.834 1.899 ( 0.579 1.002 1.423) 1.834 1.987 ( -1.383 -2.396 2.205) 3.538 1.987 ( 1.383 2.396 2.205) 3.538 1.989 ( -0.000 -0.000 -7.476) 7.476 2.050 ( -0.339 -0.587 -0.992) 1.201 2.050 ( 0.339 0.587 -0.992) 1.201 2.356 ( -0.517 -0.896 -1.172) 1.563 2.356 ( 0.517 0.896 -1.172) 1.563 2.639 ( -0.000 -0.000 2.730) 2.730 2.694 ( -0.312 -0.541 3.196) 3.256 2.694 ( 0.312 0.541 3.196) 3.256 2.699 ( -0.000 -0.000 -3.505) 3.505 2.888 ( -0.262 -0.454 -0.442) 0.685 2.888 ( 0.262 0.454 -0.442) 0.685 2.985 ( -0.035 -0.060 1.287) 1.289 2.985 ( 0.035 0.060 1.287) 1.289 3.113 ( -0.000 -0.000 7.921) 7.921 3.183 ( -0.000 -0.000 2.179) 2.179 3.184 ( -0.225 -0.389 -1.168) 1.252 3.184 ( 0.225 0.389 -1.168) 1.252 3.334 ( -0.000 -0.000 0.100) 0.100 3.340 ( -0.287 -0.497 -3.075) 3.128 3.340 ( 0.287 0.497 -3.075) 3.128 3.352 ( -0.000 -0.000 -1.291) 1.291 3.564 ( -0.345 -0.598 -1.559) 1.705 3.564 ( 0.345 0.598 -1.559) 1.705 3.758 ( -0.000 -0.000 2.301) 2.301 3.780 ( -0.000 -0.000 -1.771) 1.771 3.843 ( -0.130 -0.225 1.655) 1.675 3.843 ( 0.130 0.225 1.655) 1.675 3.860 ( -1.274 -2.207 0.033) 2.549 3.860 ( 1.274 2.207 0.033) 2.549 3.914 ( -1.003 -1.738 1.933) 2.786 3.914 ( 1.003 1.738 1.933) 2.786 3.936 ( 0.000 0.000 1.683) 1.683 3.941 ( -0.000 -0.000 2.297) 2.297 4.087 ( 0.000 0.000 -2.210) 2.210 4.099 ( -0.000 -0.000 -3.198) 3.198 4.391 ( -0.644 -1.115 -0.755) 1.492 4.391 ( 0.644 1.115 -0.755) 1.492 4.579 ( -0.624 -1.081 1.832) 2.217 4.579 ( 0.624 1.081 1.832) 2.217 4.727 ( -0.317 -0.549 2.197) 2.287 4.727 ( 0.317 0.549 2.197) 2.287 4.757 ( 0.000 0.000 5.709) 5.709 4.859 ( -0.000 -0.000 -4.653) 4.653 5.169 ( -0.407 -0.704 -2.037) 2.193 5.169 ( 0.407 0.704 -2.037) 2.193 5.857 ( -0.366 -0.634 2.375) 2.485 5.857 ( 0.366 0.634 2.375) 2.485 6.208 ( -0.000 -0.000 0.285) 0.285 6.210 ( -0.000 -0.000 0.118) 0.118 6.368 ( -0.066 -0.115 0.317) 0.344 6.368 ( 0.066 0.115 0.317) 0.344 6.553 ( -0.113 -0.196 -0.381) 0.443 6.553 ( 0.113 0.196 -0.381) 0.443 6.776 ( -0.000 -0.000 2.254) 2.254 6.816 ( -0.086 -0.149 0.188) 0.255 6.816 ( 0.086 0.149 0.188) 0.255 6.823 ( 0.000 0.000 -2.778) 2.778=================== 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 3/16632 10.0 592.191 592.191 507.380 0.000 0.000 0.000 3/16632 20.0 50.332 50.332 44.682 -0.000 0.000 0.000 3/16632 30.0 15.624 15.624 14.512 -0.000 0.000 0.000 3/16632 40.0 8.096 8.096 7.763 -0.000 0.000 0.000 3/16632 50.0 5.308 5.308 5.209 -0.000 0.000 0.000 3/16632 60.0 3.936 3.936 3.930 -0.000 0.000 0.000 3/16632 70.0 3.137 3.137 3.171 -0.000 0.000 0.000 3/16632 80.0 2.616 2.616 2.669 -0.000 0.000 0.000 3/16632 90.0 2.249 2.249 2.312 -0.000 0.000 0.000 3/16632 100.0 1.977 1.977 2.044 -0.000 0.000 0.000 3/16632 110.0 1.766 1.766 1.834 -0.000 0.000 0.000 3/16632 120.0 1.597 1.597 1.665 -0.000 0.000 0.000 3/16632 130.0 1.459 1.459 1.525 -0.000 0.000 0.000 3/16632 140.0 1.344 1.344 1.408 -0.000 0.000 0.000 3/16632 150.0 1.246 1.246 1.309 -0.000 0.000 0.000 3/16632 160.0 1.162 1.162 1.222 -0.000 0.000 0.000 3/16632 170.0 1.089 1.089 1.147 -0.000 0.000 0.000 3/16632 180.0 1.025 1.025 1.081 -0.000 0.000 0.000 3/16632 190.0 0.968 0.968 1.022 -0.000 0.000 0.000 3/16632 200.0 0.917 0.917 0.969 -0.000 0.000 0.000 3/16632 210.0 0.872 0.872 0.922 -0.000 0.000 0.000 3/16632 220.0 0.831 0.831 0.879 -0.000 0.000 0.000 3/16632 230.0 0.793 0.793 0.840 -0.000 0.000 0.000 3/16632 240.0 0.759 0.759 0.804 -0.000 0.000 0.000 3/16632 250.0 0.728 0.728 0.771 -0.000 0.000 0.000 3/16632 260.0 0.699 0.699 0.741 -0.000 0.000 0.000 3/16632 270.0 0.672 0.672 0.713 -0.000 0.000 0.000 3/16632 280.0 0.648 0.648 0.687 -0.000 0.000 0.000 3/16632 290.0 0.625 0.625 0.663 -0.000 0.000 0.000 3/16632 300.0 0.604 0.604 0.641 -0.000 0.000 0.000 3/16632 310.0 0.584 0.584 0.620 -0.000 0.000 0.000 3/16632 320.0 0.565 0.565 0.600 -0.000 0.000 0.000 3/16632 330.0 0.548 0.548 0.582 -0.000 0.000 0.000 3/16632 340.0 0.531 0.531 0.565 -0.000 0.000 0.000 3/16632 350.0 0.516 0.516 0.549 -0.000 0.000 0.000 3/16632 360.0 0.502 0.502 0.533 -0.000 0.000 0.000 3/16632 370.0 0.488 0.488 0.519 -0.000 0.000 0.000 3/16632 380.0 0.475 0.475 0.505 -0.000 0.000 0.000 3/16632 390.0 0.462 0.462 0.492 -0.000 0.000 0.000 3/16632 400.0 0.451 0.451 0.480 -0.000 0.000 0.000 3/16632 410.0 0.440 0.440 0.468 -0.000 0.000 0.000 3/16632 420.0 0.429 0.429 0.457 -0.000 0.000 0.000 3/16632 430.0 0.419 0.419 0.446 -0.000 0.000 0.000 3/16632 440.0 0.409 0.409 0.436 -0.000 0.000 0.000 3/16632 450.0 0.400 0.400 0.426 -0.000 0.000 0.000 3/16632 460.0 0.391 0.391 0.417 -0.000 0.000 0.000 3/16632 470.0 0.383 0.383 0.408 -0.000 0.000 0.000 3/16632 480.0 0.375 0.375 0.399 -0.000 0.000 0.000 3/16632 490.0 0.367 0.367 0.391 -0.000 0.000 0.000 3/16632 500.0 0.360 0.360 0.383 -0.000 0.000 0.000 3/16632 510.0 0.353 0.353 0.376 -0.000 0.000 0.000 3/16632 520.0 0.346 0.346 0.368 -0.000 0.000 0.000 3/16632 530.0 0.339 0.339 0.361 -0.000 0.000 0.000 3/16632 540.0 0.333 0.333 0.355 -0.000 0.000 0.000 3/16632 550.0 0.327 0.327 0.348 -0.000 0.000 0.000 3/16632 560.0 0.321 0.321 0.342 -0.000 0.000 0.000 3/16632 570.0 0.315 0.315 0.336 -0.000 0.000 0.000 3/16632 580.0 0.310 0.310 0.330 -0.000 0.000 0.000 3/16632 590.0 0.305 0.305 0.325 -0.000 0.000 0.000 3/16632 600.0 0.300 0.300 0.319 -0.000 0.000 0.000 3/16632 610.0 0.295 0.295 0.314 -0.000 0.000 0.000 3/16632 620.0 0.290 0.290 0.309 -0.000 0.000 0.000 3/16632 630.0 0.285 0.285 0.304 -0.000 0.000 0.000 3/16632 640.0 0.281 0.281 0.299 -0.000 0.000 0.000 3/16632 650.0 0.276 0.276 0.295 -0.000 0.000 0.000 3/16632 660.0 0.272 0.272 0.290 -0.000 0.000 0.000 3/16632 670.0 0.268 0.268 0.286 -0.000 0.000 0.000 3/16632 680.0 0.264 0.264 0.282 -0.000 0.000 0.000 3/16632 690.0 0.260 0.260 0.277 -0.000 0.000 0.000 3/16632 700.0 0.257 0.257 0.274 -0.000 0.000 0.000 3/16632 710.0 0.253 0.253 0.270 -0.000 0.000 0.000 3/16632 720.0 0.249 0.249 0.266 -0.000 0.000 0.000 3/16632 730.0 0.246 0.246 0.262 -0.000 0.000 0.000 3/16632 740.0 0.243 0.243 0.259 -0.000 0.000 0.000 3/16632 750.0 0.239 0.239 0.255 -0.000 0.000 0.000 3/16632 760.0 0.236 0.236 0.252 -0.000 0.000 0.000 3/16632 770.0 0.233 0.233 0.249 -0.000 0.000 0.000 3/16632 780.0 0.230 0.230 0.245 -0.000 0.000 0.000 3/16632 790.0 0.227 0.227 0.242 -0.000 0.000 0.000 3/16632 800.0 0.224 0.224 0.239 -0.000 0.000 0.000 3/16632 810.0 0.222 0.222 0.236 -0.000 0.000 0.000 3/16632 820.0 0.219 0.219 0.233 -0.000 0.000 0.000 3/16632 830.0 0.216 0.216 0.231 -0.000 0.000 0.000 3/16632 840.0 0.214 0.214 0.228 -0.000 0.000 0.000 3/16632 850.0 0.211 0.211 0.225 -0.000 0.000 0.000 3/16632 860.0 0.209 0.209 0.223 -0.000 0.000 0.000 3/16632 870.0 0.206 0.206 0.220 -0.000 0.000 0.000 3/16632 880.0 0.204 0.204 0.218 -0.000 0.000 0.000 3/16632 890.0 0.202 0.202 0.215 -0.000 0.000 0.000 3/16632 900.0 0.199 0.199 0.213 -0.000 0.000 0.000 3/16632 910.0 0.197 0.197 0.210 -0.000 0.000 0.000 3/16632 920.0 0.195 0.195 0.208 -0.000 0.000 0.000 3/16632 930.0 0.193 0.193 0.206 -0.000 0.000 0.000 3/16632 940.0 0.191 0.191 0.204 -0.000 0.000 0.000 3/16632 950.0 0.189 0.189 0.201 -0.000 0.000 0.000 3/16632 960.0 0.187 0.187 0.199 -0.000 0.000 0.000 3/16632 970.0 0.185 0.185 0.197 -0.000 0.000 0.000 3/16632 980.0 0.183 0.183 0.195 -0.000 0.000 0.000 3/16632 990.0 0.181 0.181 0.193 -0.000 0.000 0.000 3/16632 1000.0 0.179 0.179 0.191 -0.000 0.000 0.000 3/16632Thermal conductivity related properties were written into "kappa-m667.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 23:38:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|