# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/284c625b-9364-4259-82cf-dcd611fd7a87/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 As3Ir / Im-3 (204) / materials id 540912](https://mdr.nims.go.jp/datasets/c14222fc-bad8-4ea1-b52d-0e6b28c314f3) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 10:02:49]-------------------------Compiled with OpenMP support (max 128 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: Im-3 (204)Number of symmetry operations in supercell: 48------------------------------ primitive cell ------------------------------Lattice vectors: a -4.240419005000000 4.240419005000000 4.240419005000000 b 4.240419005000000 -4.240419005000000 4.240419005000000 c 4.240419005000000 4.240419005000000 -4.240419005000000Atomic positions (fractional): *1 Ir 0.50000000000000 0.00000000000000 0.00000000000000 192.217 2 Ir 0.00000000000000 0.00000000000000 0.50000000000000 192.217 3 Ir 0.50000000000000 0.50000000000000 0.50000000000000 192.217 4 Ir 0.00000000000000 0.50000000000000 0.00000000000000 192.217 *5 As 0.34766807684474 0.85389100778809 0.20155908463283 74.922 6 As 0.79844091536717 0.65233192315526 0.14610899221191 74.922 7 As 0.85389100778809 0.50622293094335 0.65233192315526 74.922 8 As 0.50622293094335 0.65233192315526 0.85389100778809 74.922 9 As 0.14610899221191 0.49377706905665 0.34766807684474 74.922 10 As 0.20155908463283 0.34766807684474 0.85389100778809 74.922 11 As 0.85389100778809 0.20155908463283 0.34766807684474 74.922 12 As 0.14610899221191 0.79844091536717 0.65233192315526 74.922 13 As 0.49377706905665 0.34766807684474 0.14610899221191 74.922 14 As 0.65233192315526 0.85389100778809 0.50622293094335 74.922 15 As 0.34766807684474 0.14610899221191 0.49377706905665 74.922 16 As 0.65233192315526 0.14610899221191 0.79844091536717 74.922-------------------------------- unit cell ---------------------------------Lattice vectors: a 8.480838009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.480838009999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.480838009999999Atomic positions (fractional): *1 Ir 0.25000000000000 0.75000000000000 0.75000000000000 192.217 > 1 2 Ir 0.25000000000000 0.25000000000000 0.75000000000000 192.217 > 2 3 Ir 0.25000000000000 0.25000000000000 0.25000000000000 192.217 > 3 4 Ir 0.75000000000000 0.25000000000000 0.75000000000000 192.217 > 4 5 Ir 0.75000000000000 0.25000000000000 0.25000000000000 192.217 > 1 6 Ir 0.75000000000000 0.75000000000000 0.25000000000000 192.217 > 2 7 Ir 0.75000000000000 0.75000000000000 0.75000000000000 192.217 > 3 8 Ir 0.25000000000000 0.75000000000000 0.25000000000000 192.217 > 4 *9 As 0.35389100778809 0.84766807684474 0.50000000000000 74.922 > 5 10 As 0.00000000000000 0.14610899221191 0.65233192315526 74.922 > 6 11 As 0.65233192315526 0.00000000000000 0.85389100778809 74.922 > 7 12 As 0.50000000000000 0.35389100778809 0.15233192315526 74.922 > 8 13 As 0.84766807684474 0.50000000000000 0.64610899221191 74.922 > 9 14 As 0.50000000000000 0.35389100778809 0.84766807684474 74.922 > 10 15 As 0.34766807684474 0.00000000000000 0.85389100778809 74.922 > 11 16 As 0.15233192315526 0.50000000000000 0.64610899221191 74.922 > 12 17 As 0.00000000000000 0.14610899221191 0.34766807684474 74.922 > 13 18 As 0.35389100778809 0.15233192315526 0.50000000000000 74.922 > 14 19 As 0.14610899221191 0.34766807684474 0.00000000000000 74.922 > 15 20 As 0.14610899221191 0.65233192315526 0.00000000000000 74.922 > 16 21 As 0.85389100778809 0.34766807684474 0.00000000000000 74.922 > 5 22 As 0.50000000000000 0.64610899221191 0.15233192315526 74.922 > 6 23 As 0.15233192315526 0.50000000000000 0.35389100778809 74.922 > 7 24 As 0.00000000000000 0.85389100778809 0.65233192315526 74.922 > 8 25 As 0.34766807684474 0.00000000000000 0.14610899221191 74.922 > 9 26 As 0.00000000000000 0.85389100778809 0.34766807684474 74.922 > 10 27 As 0.84766807684474 0.50000000000000 0.35389100778809 74.922 > 11 28 As 0.65233192315526 0.00000000000000 0.14610899221191 74.922 > 12 29 As 0.50000000000000 0.64610899221191 0.84766807684474 74.922 > 13 30 As 0.85389100778809 0.65233192315526 0.00000000000000 74.922 > 14 31 As 0.64610899221191 0.84766807684474 0.50000000000000 74.922 > 15 32 As 0.64610899221191 0.15233192315526 0.50000000000000 74.922 > 16-------------------------------- super cell --------------------------------Lattice vectors: a 8.480838009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.480838009999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.480838009999999Atomic positions (fractional): *1 Ir 0.25000000000000 0.75000000000000 0.75000000000000 192.217 > 1 2 Ir 0.25000000000000 0.25000000000000 0.75000000000000 192.217 > 2 3 Ir 0.25000000000000 0.25000000000000 0.25000000000000 192.217 > 3 4 Ir 0.75000000000000 0.25000000000000 0.75000000000000 192.217 > 4 5 Ir 0.75000000000000 0.25000000000000 0.25000000000000 192.217 > 1 6 Ir 0.75000000000000 0.75000000000000 0.25000000000000 192.217 > 2 7 Ir 0.75000000000000 0.75000000000000 0.75000000000000 192.217 > 3 8 Ir 0.25000000000000 0.75000000000000 0.25000000000000 192.217 > 4 *9 As 0.35389100778809 0.84766807684474 0.50000000000000 74.922 > 5 10 As 0.00000000000000 0.14610899221191 0.65233192315526 74.922 > 6 11 As 0.65233192315526 0.00000000000000 0.85389100778809 74.922 > 7 12 As 0.50000000000000 0.35389100778809 0.15233192315526 74.922 > 8 13 As 0.84766807684474 0.50000000000000 0.64610899221191 74.922 > 9 14 As 0.50000000000000 0.35389100778809 0.84766807684474 74.922 > 10 15 As 0.34766807684474 0.00000000000000 0.85389100778809 74.922 > 11 16 As 0.15233192315526 0.50000000000000 0.64610899221191 74.922 > 12 17 As 0.00000000000000 0.14610899221191 0.34766807684474 74.922 > 13 18 As 0.35389100778809 0.15233192315526 0.50000000000000 74.922 > 14 19 As 0.14610899221191 0.34766807684474 0.00000000000000 74.922 > 15 20 As 0.14610899221191 0.65233192315526 0.00000000000000 74.922 > 16 21 As 0.85389100778809 0.34766807684474 0.00000000000000 74.922 > 5 22 As 0.50000000000000 0.64610899221191 0.15233192315526 74.922 > 6 23 As 0.15233192315526 0.50000000000000 0.35389100778809 74.922 > 7 24 As 0.00000000000000 0.85389100778809 0.65233192315526 74.922 > 8 25 As 0.34766807684474 0.00000000000000 0.14610899221191 74.922 > 9 26 As 0.00000000000000 0.85389100778809 0.34766807684474 74.922 > 10 27 As 0.84766807684474 0.50000000000000 0.35389100778809 74.922 > 11 28 As 0.65233192315526 0.00000000000000 0.14610899221191 74.922 > 12 29 As 0.50000000000000 0.64610899221191 0.84766807684474 74.922 > 13 30 As 0.85389100778809 0.65233192315526 0.00000000000000 74.922 > 14 31 As 0.64610899221191 0.84766807684474 0.50000000000000 74.922 > 15 32 As 0.64610899221191 0.15233192315526 0.50000000000000 74.922 > 16----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 242.5021982 0.0000000 0.0000000 0.0000000 242.5021982 0.0000000 0.0000000 0.0000000 242.5021982-------------------------- Born effective charges -------------------------- 1 Ir -1.5403680 -1.6243239 3.9496620 3.9496620 -1.5403680 1.6243239 -1.6243239 -3.9496620 -1.5403680 2 Ir -1.5403680 1.6243239 3.9496620 -3.9496620 -1.5403680 -1.6243239 -1.6243239 3.9496620 -1.5403680 3 Ir -1.5403680 1.6243239 -3.9496620 -3.9496620 -1.5403680 1.6243239 1.6243239 -3.9496620 -1.5403680 4 Ir -1.5403680 -1.6243239 -3.9496620 3.9496620 -1.5403680 -1.6243239 1.6243239 3.9496620 -1.5403680 5 As 2.6038602 -0.2872840 0.0000000 -0.0719174 3.1063094 0.0000000 0.0000000 0.0000000 -4.1698016 6 As -4.1698016 0.0000000 0.0000000 0.0000000 2.6038602 -0.2872840 0.0000000 -0.0719174 3.1063094 7 As 3.1063094 0.0000000 0.0719174 0.0000000 -4.1698016 0.0000000 0.2872840 0.0000000 2.6038602 8 As -4.1698016 0.0000000 0.0000000 0.0000000 2.6038602 0.2872840 0.0000000 0.0719174 3.1063094 9 As 3.1063094 0.0000000 0.0719174 0.0000000 -4.1698016 0.0000000 0.2872840 0.0000000 2.6038602 10 As -4.1698016 0.0000000 0.0000000 0.0000000 2.6038602 -0.2872840 0.0000000 -0.0719174 3.1063094 11 As 3.1063094 0.0000000 -0.0719174 0.0000000 -4.1698016 0.0000000 -0.2872840 0.0000000 2.6038602 12 As 3.1063094 0.0000000 -0.0719174 0.0000000 -4.1698016 0.0000000 -0.2872840 0.0000000 2.6038602 13 As -4.1698016 0.0000000 0.0000000 0.0000000 2.6038602 0.2872840 0.0000000 0.0719174 3.1063094 14 As 2.6038602 0.2872840 0.0000000 0.0719174 3.1063094 0.0000000 0.0000000 0.0000000 -4.1698016 15 As 2.6038602 0.2872840 0.0000000 0.0719174 3.1063094 0.0000000 0.0000000 0.0000000 -4.1698016 16 As 2.6038602 -0.2872840 0.0000000 -0.0719174 3.1063094 0.0000000 0.0000000 0.0000000 -4.1698016----------------------------------------------------------------------------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: 96/96Permutation basis: 3000/3000Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 120Number of blocks in projector: 120Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 64Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 56Use standard eigh solver.Tree of FC basis block matrices:- (120, 112), data: False|-- (56, 52), data: True|-- (64, 60), data: True-----Solver_atoms: 1 -- 32 / 32Time (Solver_compr_matrix_reshape): 0.000Solver_block: 80 / 80 - Time: 0.015Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.016--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 96/96Permutation basis: 3000/3000Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 120Number of blocks in projector: 120Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 64Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 56Use standard eigh solver.Tree of FC basis block matrices:- (120, 112), data: False|-- (56, 52), data: True|-- (64, 60), 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 2026-01-08 10:02:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 10:02:50]-------------------------Compiled with OpenMP support (max 128 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 1]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: Im-3 (204)------------------------------ primitive cell ------------------------------Lattice vectors: a -4.240419005000000 4.240419005000000 4.240419005000000 b 4.240419005000000 -4.240419005000000 4.240419005000000 c 4.240419005000000 4.240419005000000 -4.240419005000000Atomic positions (fractional): 1 Ir 0.50000000000000 0.00000000000000 0.00000000000000 192.217 2 Ir 0.00000000000000 0.00000000000000 0.50000000000000 192.217 3 Ir 0.50000000000000 0.50000000000000 0.50000000000000 192.217 4 Ir 0.00000000000000 0.50000000000000 0.00000000000000 192.217 5 As 0.34766807684474 0.85389100778809 0.20155908463283 74.922 6 As 0.79844091536717 0.65233192315526 0.14610899221191 74.922 7 As 0.85389100778809 0.50622293094335 0.65233192315526 74.922 8 As 0.50622293094335 0.65233192315526 0.85389100778809 74.922 9 As 0.14610899221191 0.49377706905665 0.34766807684474 74.922 10 As 0.20155908463283 0.34766807684474 0.85389100778809 74.922 11 As 0.85389100778809 0.20155908463283 0.34766807684474 74.922 12 As 0.14610899221191 0.79844091536717 0.65233192315526 74.922 13 As 0.49377706905665 0.34766807684474 0.14610899221191 74.922 14 As 0.65233192315526 0.85389100778809 0.50622293094335 74.922 15 As 0.34766807684474 0.14610899221191 0.49377706905665 74.922 16 As 0.65233192315526 0.14610899221191 0.79844091536717 74.922-------------------------------- supercell ---------------------------------Lattice vectors: a 8.480838009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.480838009999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.480838009999999Atomic positions (fractional): 1 Ir 0.25000000000000 0.75000000000000 0.75000000000000 192.217 > 1 2 Ir 0.25000000000000 0.25000000000000 0.75000000000000 192.217 > 2 3 Ir 0.25000000000000 0.25000000000000 0.25000000000000 192.217 > 3 4 Ir 0.75000000000000 0.25000000000000 0.75000000000000 192.217 > 4 5 Ir 0.75000000000000 0.25000000000000 0.25000000000000 192.217 > 1 6 Ir 0.75000000000000 0.75000000000000 0.25000000000000 192.217 > 2 7 Ir 0.75000000000000 0.75000000000000 0.75000000000000 192.217 > 3 8 Ir 0.25000000000000 0.75000000000000 0.25000000000000 192.217 > 4 9 As 0.35389100778809 0.84766807684474 0.50000000000000 74.922 > 9 10 As 0.00000000000000 0.14610899221191 0.65233192315526 74.922 > 10 11 As 0.65233192315526 0.00000000000000 0.85389100778809 74.922 > 11 12 As 0.50000000000000 0.35389100778809 0.15233192315526 74.922 > 12 13 As 0.84766807684474 0.50000000000000 0.64610899221191 74.922 > 13 14 As 0.50000000000000 0.35389100778809 0.84766807684474 74.922 > 14 15 As 0.34766807684474 0.00000000000000 0.85389100778809 74.922 > 15 16 As 0.15233192315526 0.50000000000000 0.64610899221191 74.922 > 16 17 As 0.00000000000000 0.14610899221191 0.34766807684474 74.922 > 17 18 As 0.35389100778809 0.15233192315526 0.50000000000000 74.922 > 18 19 As 0.14610899221191 0.34766807684474 0.00000000000000 74.922 > 19 20 As 0.14610899221191 0.65233192315526 0.00000000000000 74.922 > 20 21 As 0.85389100778809 0.34766807684474 0.00000000000000 74.922 > 9 22 As 0.50000000000000 0.64610899221191 0.15233192315526 74.922 > 10 23 As 0.15233192315526 0.50000000000000 0.35389100778809 74.922 > 11 24 As 0.00000000000000 0.85389100778809 0.65233192315526 74.922 > 12 25 As 0.34766807684474 0.00000000000000 0.14610899221191 74.922 > 13 26 As 0.00000000000000 0.85389100778809 0.34766807684474 74.922 > 14 27 As 0.84766807684474 0.50000000000000 0.35389100778809 74.922 > 15 28 As 0.65233192315526 0.00000000000000 0.14610899221191 74.922 > 16 29 As 0.50000000000000 0.64610899221191 0.84766807684474 74.922 > 17 30 As 0.85389100778809 0.65233192315526 0.00000000000000 74.922 > 18 31 As 0.64610899221191 0.84766807684474 0.50000000000000 74.922 > 19 32 As 0.64610899221191 0.15233192315526 0.50000000000000 74.922 > 20----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 242.5021982 0.0000000 0.0000000 0.0000000 242.5021982 0.0000000 0.0000000 0.0000000 242.5021982-------------------------- Born effective charges -------------------------- 1 Ir -1.5403680 -1.6243239 3.9496620 3.9496620 -1.5403680 1.6243239 -1.6243239 -3.9496620 -1.5403680 2 Ir -1.5403680 1.6243239 3.9496620 -3.9496620 -1.5403680 -1.6243239 -1.6243239 3.9496620 -1.5403680 3 Ir -1.5403680 1.6243239 -3.9496620 -3.9496620 -1.5403680 1.6243239 1.6243239 -3.9496620 -1.5403680 4 Ir -1.5403680 -1.6243239 -3.9496620 3.9496620 -1.5403680 -1.6243239 1.6243239 3.9496620 -1.5403680 5 As 2.6038602 -0.2872840 0.0000000 -0.0719174 3.1063094 0.0000000 0.0000000 0.0000000 -4.1698016 6 As -4.1698016 0.0000000 0.0000000 0.0000000 2.6038602 -0.2872840 0.0000000 -0.0719174 3.1063094 7 As 3.1063094 0.0000000 0.0719174 0.0000000 -4.1698016 0.0000000 0.2872840 0.0000000 2.6038602 8 As -4.1698016 0.0000000 0.0000000 0.0000000 2.6038602 0.2872840 0.0000000 0.0719174 3.1063094 9 As 3.1063094 0.0000000 0.0719174 0.0000000 -4.1698016 0.0000000 0.2872840 0.0000000 2.6038602 10 As -4.1698016 0.0000000 0.0000000 0.0000000 2.6038602 -0.2872840 0.0000000 -0.0719174 3.1063094 11 As 3.1063094 0.0000000 -0.0719174 0.0000000 -4.1698016 0.0000000 -0.2872840 0.0000000 2.6038602 12 As 3.1063094 0.0000000 -0.0719174 0.0000000 -4.1698016 0.0000000 -0.2872840 0.0000000 2.6038602 13 As -4.1698016 0.0000000 0.0000000 0.0000000 2.6038602 0.2872840 0.0000000 0.0719174 3.1063094 14 As 2.6038602 0.2872840 0.0000000 0.0719174 3.1063094 0.0000000 0.0000000 0.0000000 -4.1698016 15 As 2.6038602 0.2872840 0.0000000 0.0719174 3.1063094 0.0000000 0.0000000 0.0000000 -4.1698016 16 As 2.6038602 -0.2872840 0.0000000 -0.0719174 3.1063094 0.0000000 0.0000000 0.0000000 -4.1698016----------------------------------------------------------------------------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]Computing fc3[ 9, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000009 (xzx) -0.00000009 (xzx) -0.00000009 (xxz)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000004 (xz) -0.00000004 (xz) 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 2026-01-08 10:02:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 10:02:52]-------------------------Compiled with OpenMP support (max 128 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 1]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: Im-3 (204)------------------------------ primitive cell ------------------------------Lattice vectors: a -4.240419005000000 4.240419005000000 4.240419005000000 b 4.240419005000000 -4.240419005000000 4.240419005000000 c 4.240419005000000 4.240419005000000 -4.240419005000000Atomic positions (fractional): 1 Ir 0.50000000000000 0.00000000000000 0.00000000000000 192.217 2 Ir 0.00000000000000 0.00000000000000 0.50000000000000 192.217 3 Ir 0.50000000000000 0.50000000000000 0.50000000000000 192.217 4 Ir 0.00000000000000 0.50000000000000 0.00000000000000 192.217 5 As 0.34766807684474 0.85389100778809 0.20155908463283 74.922 6 As 0.79844091536717 0.65233192315526 0.14610899221191 74.922 7 As 0.85389100778809 0.50622293094335 0.65233192315526 74.922 8 As 0.50622293094335 0.65233192315526 0.85389100778809 74.922 9 As 0.14610899221191 0.49377706905665 0.34766807684474 74.922 10 As 0.20155908463283 0.34766807684474 0.85389100778809 74.922 11 As 0.85389100778809 0.20155908463283 0.34766807684474 74.922 12 As 0.14610899221191 0.79844091536717 0.65233192315526 74.922 13 As 0.49377706905665 0.34766807684474 0.14610899221191 74.922 14 As 0.65233192315526 0.85389100778809 0.50622293094335 74.922 15 As 0.34766807684474 0.14610899221191 0.49377706905665 74.922 16 As 0.65233192315526 0.14610899221191 0.79844091536717 74.922-------------------------------- supercell ---------------------------------Lattice vectors: a 8.480838009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.480838009999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.480838009999999Atomic positions (fractional): 1 Ir 0.25000000000000 0.75000000000000 0.75000000000000 192.217 > 1 2 Ir 0.25000000000000 0.25000000000000 0.75000000000000 192.217 > 2 3 Ir 0.25000000000000 0.25000000000000 0.25000000000000 192.217 > 3 4 Ir 0.75000000000000 0.25000000000000 0.75000000000000 192.217 > 4 5 Ir 0.75000000000000 0.25000000000000 0.25000000000000 192.217 > 1 6 Ir 0.75000000000000 0.75000000000000 0.25000000000000 192.217 > 2 7 Ir 0.75000000000000 0.75000000000000 0.75000000000000 192.217 > 3 8 Ir 0.25000000000000 0.75000000000000 0.25000000000000 192.217 > 4 9 As 0.35389100778809 0.84766807684474 0.50000000000000 74.922 > 9 10 As 0.00000000000000 0.14610899221191 0.65233192315526 74.922 > 10 11 As 0.65233192315526 0.00000000000000 0.85389100778809 74.922 > 11 12 As 0.50000000000000 0.35389100778809 0.15233192315526 74.922 > 12 13 As 0.84766807684474 0.50000000000000 0.64610899221191 74.922 > 13 14 As 0.50000000000000 0.35389100778809 0.84766807684474 74.922 > 14 15 As 0.34766807684474 0.00000000000000 0.85389100778809 74.922 > 15 16 As 0.15233192315526 0.50000000000000 0.64610899221191 74.922 > 16 17 As 0.00000000000000 0.14610899221191 0.34766807684474 74.922 > 17 18 As 0.35389100778809 0.15233192315526 0.50000000000000 74.922 > 18 19 As 0.14610899221191 0.34766807684474 0.00000000000000 74.922 > 19 20 As 0.14610899221191 0.65233192315526 0.00000000000000 74.922 > 20 21 As 0.85389100778809 0.34766807684474 0.00000000000000 74.922 > 9 22 As 0.50000000000000 0.64610899221191 0.15233192315526 74.922 > 10 23 As 0.15233192315526 0.50000000000000 0.35389100778809 74.922 > 11 24 As 0.00000000000000 0.85389100778809 0.65233192315526 74.922 > 12 25 As 0.34766807684474 0.00000000000000 0.14610899221191 74.922 > 13 26 As 0.00000000000000 0.85389100778809 0.34766807684474 74.922 > 14 27 As 0.84766807684474 0.50000000000000 0.35389100778809 74.922 > 15 28 As 0.65233192315526 0.00000000000000 0.14610899221191 74.922 > 16 29 As 0.50000000000000 0.64610899221191 0.84766807684474 74.922 > 17 30 As 0.85389100778809 0.65233192315526 0.00000000000000 74.922 > 18 31 As 0.64610899221191 0.84766807684474 0.50000000000000 74.922 > 19 32 As 0.64610899221191 0.15233192315526 0.50000000000000 74.922 > 20----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 242.5021982 0.0000000 0.0000000 0.0000000 242.5021982 0.0000000 0.0000000 0.0000000 242.5021982-------------------------- Born effective charges -------------------------- 1 Ir -1.5403680 -1.6243239 3.9496620 3.9496620 -1.5403680 1.6243239 -1.6243239 -3.9496620 -1.5403680 2 Ir -1.5403680 1.6243239 3.9496620 -3.9496620 -1.5403680 -1.6243239 -1.6243239 3.9496620 -1.5403680 3 Ir -1.5403680 1.6243239 -3.9496620 -3.9496620 -1.5403680 1.6243239 1.6243239 -3.9496620 -1.5403680 4 Ir -1.5403680 -1.6243239 -3.9496620 3.9496620 -1.5403680 -1.6243239 1.6243239 3.9496620 -1.5403680 5 As 2.6038602 -0.2872840 0.0000000 -0.0719174 3.1063094 0.0000000 0.0000000 0.0000000 -4.1698016 6 As -4.1698016 0.0000000 0.0000000 0.0000000 2.6038602 -0.2872840 0.0000000 -0.0719174 3.1063094 7 As 3.1063094 0.0000000 0.0719174 0.0000000 -4.1698016 0.0000000 0.2872840 0.0000000 2.6038602 8 As -4.1698016 0.0000000 0.0000000 0.0000000 2.6038602 0.2872840 0.0000000 0.0719174 3.1063094 9 As 3.1063094 0.0000000 0.0719174 0.0000000 -4.1698016 0.0000000 0.2872840 0.0000000 2.6038602 10 As -4.1698016 0.0000000 0.0000000 0.0000000 2.6038602 -0.2872840 0.0000000 -0.0719174 3.1063094 11 As 3.1063094 0.0000000 -0.0719174 0.0000000 -4.1698016 0.0000000 -0.2872840 0.0000000 2.6038602 12 As 3.1063094 0.0000000 -0.0719174 0.0000000 -4.1698016 0.0000000 -0.2872840 0.0000000 2.6038602 13 As -4.1698016 0.0000000 0.0000000 0.0000000 2.6038602 0.2872840 0.0000000 0.0719174 3.1063094 14 As 2.6038602 0.2872840 0.0000000 0.0719174 3.1063094 0.0000000 0.0000000 0.0000000 -4.1698016 15 As 2.6038602 0.2872840 0.0000000 0.0719174 3.1063094 0.0000000 0.0000000 0.0000000 -4.1698016 16 As 2.6038602 -0.2872840 0.0000000 -0.0719174 3.1063094 0.0000000 0.0000000 0.0000000 -4.1698016----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000009 (xzx) -0.00000009 (xzx) -0.00000009 (xxz)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 ... [ 8 8 8 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.62, Number of G-points: 321, Lambda: 1.00Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/35) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 35Calculating 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 3.538 ( 0.000 0.000 0.000) 0.000 3.562 ( 0.000 0.000 0.000) 0.000 3.562 ( 0.000 0.000 0.000) 0.000 3.562 ( 0.000 0.000 0.000) 0.000 3.761 ( 0.000 0.000 0.000) 0.000 3.761 ( 0.000 0.000 0.000) 0.000 3.761 ( 0.000 0.000 0.000) 0.000 3.888 ( 0.000 0.000 0.000) 0.000 3.888 ( 0.000 0.000 0.000) 0.000 4.198 ( 0.000 0.000 0.000) 0.000 4.198 ( 0.000 0.000 0.000) 0.000 4.198 ( 0.000 0.000 0.000) 0.000 5.051 ( 0.000 0.000 0.000) 0.000 5.051 ( 0.000 0.000 0.000) 0.000 5.051 ( 0.000 0.000 0.000) 0.000 5.463 ( 0.000 0.000 0.000) 0.000 5.463 ( 0.000 0.000 0.000) 0.000 5.463 ( 0.000 0.000 0.000) 0.000 5.758 ( 0.000 0.000 0.000) 0.000 5.758 ( 0.000 0.000 0.000) 0.000 5.758 ( 0.000 0.000 0.000) 0.000 6.194 ( 0.000 0.000 0.000) 0.000 6.194 ( 0.000 0.000 0.000) 0.000 6.723 ( 0.000 0.000 0.000) 0.000 7.222 ( 0.000 0.000 0.000) 0.000 7.222 ( 0.000 0.000 0.000) 0.000 7.222 ( 0.000 0.000 0.000) 0.000 7.266 ( 0.000 0.000 0.000) 0.000 7.266 ( 0.000 0.000 0.000) 0.000 7.266 ( 0.000 0.000 0.000) 0.000 7.518 ( 0.000 0.000 0.000) 0.000 7.518 ( 0.000 0.000 0.000) 0.000 7.518 ( 0.000 0.000 0.000) 0.000 7.888 ( 0.000 0.000 0.000) 0.000 8.050 ( 0.000 0.000 0.000) 0.000 8.271 ( 0.000 0.000 0.000) 0.000 8.271 ( 0.000 0.000 0.000) 0.000 8.460 ( 0.000 0.000 0.000) 0.000 8.460 ( 0.000 0.000 0.000) 0.000 8.479 ( 0.000 0.000 0.000) 0.000 8.479 ( 0.000 0.000 0.000) 0.000 8.479 ( 0.000 0.000 0.000) 0.000 8.530 ( 0.000 0.000 0.000) 0.000 8.530 ( 0.000 0.000 0.000) 0.000 8.530 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/35) =======================q-point: ( 0.12 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.642 ( -0.000 20.924 22.113) 30.444 0.826 ( 0.000 27.986 26.806) 38.753 1.107 ( -0.000 36.628 36.831) 51.944 3.300 ( 0.000 -8.357 -8.478) 11.905 3.478 ( -0.000 -5.090 -3.610) 6.241 3.509 ( 0.000 -2.198 -3.978) 4.545 3.771 ( 0.000 4.306 4.138) 5.973 3.781 ( -0.000 -0.110 0.812) 0.819 3.784 ( -0.000 -1.244 2.423) 2.723 3.796 ( 0.000 2.817 0.433) 2.850 3.880 ( 0.000 3.234 -0.066) 3.235 3.941 ( -0.000 2.322 3.955) 4.586 4.191 ( -0.000 -1.247 0.027) 1.247 4.206 ( 0.000 1.585 -0.236) 1.602 4.224 ( -0.000 1.361 1.965) 2.391 4.954 ( 0.000 -5.474 -5.752) 7.940 4.966 ( -0.000 -5.468 -4.980) 7.396 5.013 ( 0.000 -2.515 -2.846) 3.798 5.401 ( -0.000 -5.094 -2.385) 5.624 5.428 ( 0.000 -1.314 -4.349) 4.543 5.527 ( -0.000 3.360 3.785) 5.061 5.671 ( -0.000 -5.934 -4.802) 7.633 5.786 ( 0.000 3.137 -0.009) 3.137 5.838 ( -0.000 0.454 2.433) 2.475 6.242 ( -0.000 2.822 3.068) 4.168 6.256 ( 0.000 3.884 3.687) 5.355 6.721 ( 0.000 -0.121 -0.129) 0.177 7.147 ( -0.000 -3.145 -2.470) 3.999 7.162 ( 0.000 -1.894 -2.785) 3.368 7.231 ( -0.000 0.366 0.642) 0.739 7.293 ( -0.000 1.562 1.616) 2.248 7.349 ( -0.000 2.818 2.951) 4.080 7.354 ( 0.000 2.846 2.673) 3.904 7.481 ( -0.000 -2.036 -1.925) 2.802 7.533 ( 0.000 2.579 0.406) 2.611 7.538 ( -0.000 -0.514 1.467) 1.555 7.876 ( -0.000 -0.788 -0.787) 1.113 8.074 ( -0.000 1.439 1.475) 2.060 8.282 ( 0.000 0.729 0.688) 1.003 8.304 ( 0.000 -5.927 -7.331) 9.427 8.313 ( -0.000 2.502 2.524) 3.554 8.378 ( -0.000 -8.072 -1.146) 8.152 8.383 ( 0.000 -1.853 -5.233) 5.551 8.465 ( 0.000 0.316 -1.085) 1.130 8.466 ( 0.000 -0.069 -1.564) 1.566 8.585 ( 0.000 4.701 -1.520) 4.941 8.605 ( -0.000 -1.287 7.684) 7.791 8.664 ( 0.000 5.816 3.819) 6.957======================= Grid point 2 (3/35) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.261 ( -0.000 19.885 20.912) 28.857 1.597 ( 0.000 24.795 24.383) 34.775 2.142 ( 0.000 33.100 33.030) 46.761 3.046 ( 0.000 -8.805 -9.322) 12.823 3.353 ( -0.000 -4.759 -2.843) 5.543 3.394 ( 0.000 -2.948 -6.791) 7.403 3.714 ( -0.000 -6.223 -0.133) 6.224 3.784 ( -0.000 -0.997 0.714) 1.226 3.834 ( -0.000 0.941 1.250) 1.565 3.834 ( 0.000 2.520 -1.010) 2.715 3.990 ( 0.000 7.300 -2.693) 7.780 4.038 ( -0.000 0.051 5.739) 5.739 4.188 ( -0.000 -0.484 2.113) 2.167 4.266 ( 0.000 4.710 3.438) 5.831 4.284 ( -0.000 1.481 2.445) 2.859 4.774 ( 0.000 -5.585 -6.012) 8.206 4.777 ( -0.000 -7.285 -6.933) 10.057 4.889 ( 0.000 -5.028 -6.389) 8.130 5.267 ( -0.000 -5.998 -4.075) 7.251 5.290 ( -0.000 -7.444 -5.542) 9.280 5.487 ( 0.000 -4.693 -7.439) 8.796 5.638 ( 0.000 3.688 3.597) 5.152 5.831 ( 0.000 2.332 0.307) 2.352 5.905 ( -0.000 1.682 3.662) 4.030 6.351 ( 0.000 4.647 3.963) 6.107 6.393 ( -0.000 4.791 5.644) 7.403 6.715 ( 0.000 -0.256 -0.388) 0.465 7.069 ( 0.000 -2.436 -2.596) 3.560 7.092 ( -0.000 -2.774 -2.386) 3.659 7.232 ( 0.000 -1.283 -1.389) 1.891 7.339 ( 0.000 1.527 1.010) 1.830 7.358 ( -0.000 -1.120 -0.991) 1.495 7.414 ( -0.000 0.112 3.971) 3.973 7.446 ( 0.000 1.161 -2.361) 2.631 7.611 ( -0.000 1.554 6.756) 6.932 7.625 ( 0.000 7.163 1.586) 7.336 7.846 ( -0.000 -1.144 -1.130) 1.608 8.111 ( 0.000 -5.078 -7.366) 8.947 8.120 ( -0.000 0.612 1.481) 1.603 8.236 ( -0.000 -6.951 -1.463) 7.104 8.273 ( 0.000 -3.641 -4.297) 5.632 8.315 ( 0.000 1.574 1.508) 2.180 8.398 ( 0.000 2.646 2.325) 3.522 8.440 ( 0.000 0.839 -1.903) 2.080 8.451 ( 0.000 -0.149 -0.981) 0.992 8.604 ( 0.000 1.930 -2.507) 3.163 8.693 ( -0.000 -1.653 6.971) 7.164 8.787 ( 0.000 5.042 1.781) 5.347======================= Grid point 3 (4/35) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.835 ( -0.000 17.953 18.818) 26.008 2.257 ( -0.000 19.533 20.097) 28.025 2.744 ( 0.000 -11.317 -12.159) 16.611 3.016 ( -0.000 20.494 25.115) 32.416 3.218 ( 0.000 0.626 -9.646) 9.667 3.264 ( -0.000 -2.593 -1.668) 3.083 3.642 ( -0.000 -4.711 1.938) 5.094 3.777 ( -0.000 -1.101 0.645) 1.277 3.842 ( 0.000 1.123 -1.277) 1.701 3.864 ( -0.000 -0.284 2.329) 2.346 3.982 ( 0.000 3.353 -7.679) 8.379 4.096 ( -0.000 -0.037 2.471) 2.471 4.232 ( -0.000 -5.488 3.131) 6.319 4.276 ( 0.000 -0.367 -3.107) 3.128 4.414 ( -0.000 3.605 5.275) 6.389 4.580 ( 0.000 -4.269 -7.577) 8.697 4.654 ( 0.000 -0.972 -2.529) 2.709 4.733 ( 0.000 -2.238 -2.609) 3.437 5.054 ( -0.000 -10.845 -6.614) 12.703 5.120 ( -0.000 -5.020 -4.133) 6.503 5.361 ( 0.000 -0.826 -4.106) 4.188 5.732 ( 0.000 2.777 2.479) 3.723 5.856 ( 0.000 0.588 -0.005) 0.588 5.972 ( -0.000 1.172 2.117) 2.420 6.485 ( 0.000 5.146 4.047) 6.547 6.546 ( -0.000 4.041 5.314) 6.676 6.695 ( 0.000 -1.148 -1.269) 1.711 7.002 ( 0.000 -1.722 -2.028) 2.661 7.017 ( -0.000 -2.294 -1.726) 2.871 7.133 ( 0.000 -4.291 -4.537) 6.244 7.368 ( -0.000 0.464 1.947) 2.002 7.373 ( -0.000 0.980 1.366) 1.682 7.431 ( 0.000 1.317 -2.280) 2.633 7.475 ( -0.000 0.414 3.116) 3.143 7.736 ( -0.000 2.254 5.503) 5.947 7.744 ( 0.000 4.864 -0.229) 4.870 7.820 ( 0.000 0.160 -0.218) 0.270 7.967 ( 0.000 -1.551 -3.702) 4.013 8.060 ( -0.000 -5.367 -2.474) 5.909 8.150 ( -0.000 -5.255 -3.351) 6.233 8.201 ( -0.000 -0.168 1.613) 1.622 8.375 ( -0.000 1.737 3.056) 3.515 8.404 ( 0.000 1.121 -2.194) 2.463 8.435 ( 0.000 -0.187 -0.675) 0.700 8.482 ( 0.000 2.944 0.502) 2.986 8.573 ( 0.000 -1.141 -2.212) 2.489 8.756 ( -0.000 -1.181 4.188) 4.352 8.863 ( 0.000 3.015 0.506) 3.057======================= Grid point 4 (5/35) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.298 ( 0.000 0.000 -0.000) 0.000 2.382 ( 0.000 0.000 0.000) 0.000 2.664 ( -0.000 0.000 0.000) 0.000 2.950 ( -0.000 -0.000 -0.000) 0.000 3.232 ( 0.000 0.000 0.000) 0.000 3.586 ( -0.000 0.000 0.000) 0.000 3.626 ( -0.000 0.000 0.000) 0.000 3.807 ( -0.000 -0.000 -0.000) 0.000 3.814 ( 0.000 0.000 0.000) 0.000 3.896 ( -0.000 -0.000 0.000) 0.000 3.921 ( 0.000 0.000 -0.000) 0.000 4.003 ( 0.000 0.000 -0.000) 0.000 4.114 ( 0.000 0.000 0.000) 0.000 4.334 ( -0.000 0.000 0.000) 0.000 4.454 ( -0.000 0.000 0.000) 0.000 4.474 ( 0.000 0.000 0.000) 0.000 4.653 ( 0.000 0.000 0.000) 0.000 4.785 ( -0.000 -0.000 -0.000) 0.000 4.848 ( 0.000 0.000 0.000) 0.000 5.039 ( 0.000 0.000 0.000) 0.000 5.327 ( 0.000 0.000 0.000) 0.000 5.777 ( -0.000 0.000 0.000) 0.000 5.855 ( -0.000 0.000 0.000) 0.000 5.997 ( 0.000 0.000 0.000) 0.000 6.587 ( -0.000 0.000 0.000) 0.000 6.628 ( 0.000 0.000 0.000) 0.000 6.647 ( 0.000 0.000 0.000) 0.000 6.972 ( 0.000 0.000 0.000) 0.000 7.002 ( -0.000 -0.000 0.000) 0.000 7.035 ( -0.000 0.000 0.000) 0.000 7.395 ( -0.000 0.000 0.000) 0.000 7.396 ( 0.000 0.000 0.000) 0.000 7.418 ( 0.000 0.000 0.000) 0.000 7.503 ( -0.000 0.000 0.000) 0.000 7.750 ( -0.000 0.000 0.000) 0.000 7.808 ( 0.000 0.000 0.000) 0.000 7.831 ( -0.000 0.000 0.000) 0.000 7.976 ( -0.000 -0.000 0.000) 0.000 7.984 ( -0.000 0.000 0.000) 0.000 8.049 ( 0.000 0.000 0.000) 0.000 8.214 ( -0.000 0.000 0.000) 0.000 8.394 ( -0.000 -0.000 0.000) 0.000 8.428 ( 0.000 0.000 0.000) 0.000 8.431 ( 0.000 0.000 -0.000) 0.000 8.501 ( 0.000 0.000 0.000) 0.000 8.538 ( -0.000 -0.000 0.000) 0.000 8.778 ( -0.000 0.000 0.000) 0.000 8.889 ( 0.000 0.000 0.000) 0.000======================= Grid point 10 (6/35) =======================q-point: ( 0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.207 ( 16.815 18.855 21.143) 32.943 1.283 ( 20.309 18.508 21.792) 35.070 1.892 ( 13.488 13.471 46.094) 49.880 3.128 ( -1.581 -1.824 -11.471) 11.722 3.389 ( -4.387 -1.929 -5.211) 7.080 3.413 ( -2.849 -5.993 -2.996) 7.280 3.731 ( -1.403 0.790 -5.462) 5.694 3.782 ( -0.315 0.488 0.158) 0.602 3.828 ( -1.115 -0.500 2.844) 3.095 3.873 ( 1.944 2.779 -0.400) 3.415 3.913 ( 5.218 -0.457 3.407) 6.249 4.021 ( -3.557 -1.995 7.201) 8.276 4.192 ( 0.745 2.080 1.999) 2.979 4.240 ( 2.973 1.693 0.664) 3.485 4.268 ( 1.698 2.268 2.764) 3.959 4.820 ( -2.635 -2.779 -9.037) 9.816 4.828 ( -2.621 -2.424 -8.771) 9.470 4.941 ( -4.297 -4.882 -3.090) 7.201 5.290 ( -3.552 -2.589 -6.075) 7.498 5.355 ( -0.479 0.066 -9.307) 9.319 5.504 ( -5.642 -6.539 -1.302) 8.734 5.650 ( 3.589 3.574 -1.505) 5.284 5.805 ( -0.973 -2.293 6.248) 6.726 5.886 ( 0.333 1.427 2.355) 2.774 6.315 ( 3.314 3.110 3.629) 5.816 6.355 ( 1.751 2.031 6.750) 7.263 6.717 ( -0.144 -0.191 -0.220) 0.325 7.079 ( -2.100 -2.080 -2.919) 4.154 7.131 ( 0.581 0.633 -3.973) 4.065 7.219 ( -2.263 -2.253 1.447) 3.506 7.342 ( 2.107 1.667 0.586) 2.750 7.364 ( -0.320 -0.388 -0.178) 0.533 7.400 ( -0.584 1.121 0.265) 1.292 7.466 ( 2.209 0.386 0.535) 2.305 7.529 ( -0.565 0.293 2.939) 3.007 7.627 ( 2.811 2.405 5.837) 6.910 7.856 ( -0.483 -0.478 -1.367) 1.527 8.111 ( 1.186 1.468 1.843) 2.638 8.170 ( -2.958 -5.291 -7.191) 9.405 8.217 ( -6.898 -4.043 -4.657) 9.253 8.299 ( 2.699 2.589 -0.870) 3.840 8.364 ( -1.128 0.597 -3.237) 3.480 8.381 ( 0.049 0.081 5.106) 5.107 8.449 ( 1.215 0.343 -2.306) 2.629 8.453 ( 1.435 -0.774 -1.290) 2.079 8.582 ( 3.992 2.027 -2.507) 5.132 8.658 ( -0.660 3.138 0.494) 3.244 8.774 ( -0.714 -1.797 9.642) 9.834======================= Grid point 11 (7/35) =======================q-point: ( 0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.726 ( 17.056 13.742 20.186) 29.786 1.955 ( 6.326 25.739 19.047) 32.639 2.738 ( 6.149 16.185 34.200) 38.333 2.921 ( 5.064 -3.644 -8.928) 10.892 3.255 ( -1.856 -3.442 -8.382) 9.250 3.278 ( -3.485 -3.796 -4.468) 6.821 3.655 ( -1.674 0.414 -5.387) 5.656 3.793 ( -1.584 0.267 0.179) 1.616 3.849 ( 0.073 0.707 -1.583) 1.735 3.872 ( 1.789 -3.551 4.293) 5.852 3.928 ( -2.648 -1.805 0.003) 3.205 4.058 ( -5.259 -1.106 2.576) 5.959 4.268 ( 4.479 1.996 1.953) 5.278 4.331 ( 2.794 0.458 1.377) 3.149 4.348 ( 1.020 5.889 5.161) 7.897 4.647 ( -0.224 -3.224 -8.576) 9.164 4.669 ( -0.795 -2.039 -6.011) 6.397 4.783 ( -3.325 -6.998 -4.570) 8.995 5.154 ( -2.645 -2.831 -6.687) 7.728 5.196 ( -0.606 -5.216 -8.124) 9.674 5.333 ( -4.416 -3.199 -7.253) 9.074 5.719 ( 2.273 1.920 3.750) 4.787 5.864 ( -0.331 -1.953 4.569) 4.980 5.942 ( -2.550 0.210 3.533) 4.362 6.429 ( 2.639 4.551 3.958) 6.583 6.497 ( 0.869 3.123 6.713) 7.454 6.707 ( -0.207 -0.679 -0.450) 0.840 7.009 ( -1.469 -1.463 -2.736) 3.433 7.062 ( 1.008 -1.424 -4.191) 4.540 7.170 ( -2.542 -3.211 -3.249) 5.227 7.350 ( -0.484 -0.157 1.383) 1.473 7.374 ( -0.082 0.727 0.783) 1.072 7.405 ( -0.618 -0.137 0.283) 0.693 7.507 ( 3.417 0.371 3.077) 4.613 7.618 ( -2.608 4.009 3.273) 5.796 7.757 ( 3.957 2.738 5.543) 7.340 7.826 ( -0.033 -0.506 -1.425) 1.513 7.992 ( -2.364 -4.321 -5.787) 7.599 8.081 ( -6.694 -5.312 -3.788) 9.348 8.168 ( 0.703 0.977 1.590) 1.995 8.306 ( 4.215 -0.948 -2.135) 4.819 8.341 ( 2.956 3.126 -0.674) 4.355 8.409 ( 1.916 0.228 -2.045) 2.811 8.429 ( 1.076 1.339 -2.696) 3.197 8.457 ( -0.045 0.218 3.701) 3.708 8.571 ( 0.619 1.331 -2.596) 2.982 8.695 ( -1.707 4.211 -2.835) 5.356 8.877 ( -2.086 -4.061 9.846) 10.854======================= Grid point 12 (8/35) =======================q-point: ( 0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.206 ( 11.814 13.465 17.018) 24.708 2.539 ( 3.288 16.333 13.649) 21.538 2.614 ( 7.738 -10.384 -10.718) 16.810 3.015 ( 1.324 -5.583 -14.382) 15.485 3.191 ( -4.065 1.740 -4.245) 6.129 3.440 ( 2.125 14.459 16.510) 22.049 3.600 ( 0.215 2.982 -1.943) 3.566 3.799 ( -1.225 -0.776 2.890) 3.233 3.837 ( -0.317 0.129 -0.173) 0.384 3.869 ( -0.802 -2.029 0.935) 2.373 3.923 ( -3.394 -3.040 4.724) 6.563 4.063 ( -5.902 -1.249 -0.861) 6.094 4.178 ( 3.390 -11.228 -9.009) 14.790 4.353 ( 2.687 2.002 4.450) 5.570 4.471 ( 0.272 0.984 0.550) 1.159 4.495 ( 2.767 -2.084 -4.043) 5.324 4.621 ( -1.104 1.279 -0.003) 1.689 4.727 ( -1.435 2.818 2.510) 4.038 4.956 ( 0.887 -8.882 -7.492) 11.654 5.034 ( -0.890 -0.042 -5.520) 5.591 5.257 ( -5.613 2.573 -3.759) 7.229 5.792 ( 1.141 -0.259 3.769) 3.946 5.876 ( -0.409 -3.086 2.715) 4.131 5.984 ( -2.943 -1.066 2.491) 4.001 6.555 ( 1.622 4.355 3.502) 5.819 6.609 ( 0.230 1.458 2.102) 2.569 6.680 ( -0.028 -2.118 -0.317) 2.142 6.970 ( -0.103 0.467 -1.274) 1.361 6.994 ( -0.041 -0.141 -1.940) 1.946 7.060 ( -1.240 -3.264 -3.564) 4.989 7.379 ( -1.207 -0.105 1.468) 1.903 7.386 ( -1.397 0.652 -0.451) 1.607 7.417 ( -0.533 -1.376 2.661) 3.043 7.544 ( 3.733 -0.472 1.584) 4.083 7.705 ( -2.967 2.318 1.161) 3.940 7.814 ( -0.225 0.773 0.283) 0.854 7.830 ( 1.945 -0.022 0.501) 2.008 7.915 ( -2.570 0.099 -0.559) 2.632 7.960 ( -5.416 -3.052 -2.163) 6.582 8.168 ( 6.032 -1.563 -0.801) 6.283 8.265 ( 5.675 -1.623 -0.464) 5.921 8.373 ( 1.658 3.321 -2.307) 4.370 8.415 ( 0.456 2.161 -2.556) 3.378 8.433 ( 0.769 2.776 2.394) 3.745 8.482 ( 0.114 -0.488 -0.184) 0.534 8.552 ( -0.638 -0.938 -0.132) 1.142 8.699 ( -2.175 5.375 -6.188) 8.480 8.938 ( -2.621 -6.359 8.680) 11.075======================= Grid point 13 (9/35) =======================q-point: (-0.50 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.199 ( 12.302 -16.499 -13.938) 24.856 2.530 ( 3.634 -14.190 -17.869) 23.105 2.620 ( 7.191 11.671 11.914) 18.162 3.015 ( 0.659 11.185 4.950) 12.249 3.195 ( -2.658 4.651 -1.395) 5.535 3.485 ( -2.051 -4.954 -10.909) 12.155 3.563 ( 2.679 -10.972 -6.376) 12.970 3.794 ( 2.174 -1.081 -0.806) 2.558 3.827 ( -3.581 -1.856 1.660) 4.361 3.884 ( 1.136 -1.069 3.122) 3.490 3.967 ( -7.216 -2.845 6.043) 9.832 4.041 ( -4.210 2.312 -0.665) 4.849 4.125 ( 3.348 8.758 6.748) 11.552 4.367 ( 6.053 -3.669 -0.468) 7.094 4.442 ( -0.389 0.574 -3.356) 3.427 4.544 ( 1.509 2.554 6.580) 7.218 4.636 ( -1.983 -0.286 0.180) 2.011 4.725 ( -2.042 -3.100 -3.804) 5.316 4.915 ( 1.304 8.365 4.496) 9.586 5.036 ( 0.160 5.526 0.471) 5.548 5.277 ( -6.250 3.824 -0.090) 7.328 5.793 ( 1.021 -3.704 0.336) 3.857 5.881 ( -0.274 -2.636 3.615) 4.483 5.978 ( -2.913 -2.620 0.425) 3.941 6.561 ( 1.212 -3.381 -3.676) 5.139 6.607 ( 0.605 -2.936 -2.416) 3.850 6.675 ( 0.065 1.123 2.302) 2.562 6.969 ( -0.428 1.344 -0.393) 1.464 6.996 ( 0.380 1.618 -0.064) 1.664 7.060 ( -1.368 3.727 3.453) 5.261 7.366 ( -1.212 -1.196 -0.654) 1.824 7.389 ( -0.575 -0.422 -0.532) 0.890 7.429 ( -1.678 -1.973 2.159) 3.372 7.534 ( 4.256 -1.559 -0.659) 4.580 7.718 ( -3.490 -1.702 -1.133) 4.044 7.809 ( 0.963 -0.156 -1.006) 1.401 7.840 ( 1.094 -0.131 1.171) 1.608 7.917 ( -5.190 1.341 1.092) 5.471 7.958 ( -3.653 0.990 1.504) 4.073 8.153 ( 7.729 1.246 0.216) 7.831 8.244 ( 5.065 0.585 -1.007) 5.197 8.372 ( 1.324 2.020 -3.378) 4.152 8.418 ( 0.345 1.961 -1.448) 2.462 8.452 ( 0.810 -2.551 1.305) 2.978 8.524 ( -0.289 -1.897 1.281) 2.307 8.536 ( -0.276 2.847 1.497) 3.228 8.674 ( -1.868 5.877 -8.345) 10.376 8.942 ( -2.723 -8.216 6.431) 10.783======================= Grid point 14 (10/35) =======================q-point: (-0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.718 ( 17.682 -19.734 -14.209) 30.066 1.955 ( 6.286 -18.813 -25.200) 32.070 2.735 ( 6.387 -33.669 -15.991) 37.817 2.924 ( 4.377 9.338 4.162) 11.121 3.260 ( -2.802 5.001 1.928) 6.048 3.308 ( -4.515 3.615 4.243) 7.173 3.605 ( 1.613 8.790 -0.131) 8.937 3.786 ( 0.584 0.460 -0.841) 1.122 3.830 ( -1.738 -1.653 2.112) 3.195 3.898 ( 1.256 -2.367 1.778) 3.216 3.999 ( -6.096 -1.503 -0.622) 6.309 4.025 ( -4.907 -2.425 3.119) 6.300 4.256 ( 6.945 0.150 -1.303) 7.068 4.310 ( 1.739 -2.574 -2.725) 4.132 4.352 ( 2.372 -2.961 -3.915) 5.452 4.654 ( -0.422 6.756 2.218) 7.123 4.678 ( -1.357 5.222 2.025) 5.763 4.794 ( -4.406 4.192 7.635) 9.761 5.128 ( -1.127 9.375 4.082) 10.287 5.173 ( 0.881 8.768 3.301) 9.410 5.369 ( -6.409 5.029 3.741) 8.965 5.721 ( 2.104 -3.838 -1.917) 4.778 5.877 ( -0.791 -5.165 2.673) 5.870 5.928 ( -1.912 -2.786 -0.922) 3.503 6.436 ( 2.212 -4.242 -4.731) 6.728 6.489 ( 1.427 -6.330 -2.957) 7.131 6.708 ( -0.336 0.363 0.701) 0.858 7.009 ( -1.558 2.735 1.504) 3.488 7.059 ( 1.297 4.326 1.337) 4.710 7.173 ( -2.701 3.121 3.237) 5.245 7.344 ( -0.405 -0.728 0.479) 0.961 7.368 ( 0.287 -0.637 -0.596) 0.918 7.416 ( -0.907 -1.241 -0.816) 1.740 7.498 ( 3.499 -2.092 0.151) 4.079 7.623 ( -2.304 -4.015 -4.160) 6.223 7.768 ( 2.926 -6.441 -2.702) 7.573 7.826 ( -0.047 1.470 0.509) 1.557 8.008 ( -3.860 5.225 4.905) 8.140 8.060 ( -4.617 4.773 4.629) 8.095 8.159 ( 1.576 -0.764 -1.149) 2.095 8.281 ( 5.799 4.283 0.993) 7.277 8.336 ( 2.174 0.664 -3.529) 4.197 8.428 ( 0.240 1.405 -0.321) 1.461 8.449 ( 0.544 -0.891 0.591) 1.200 8.468 ( -0.656 -3.701 -0.709) 3.825 8.605 ( -0.593 2.117 -0.883) 2.369 8.641 ( 1.028 4.474 -4.742) 6.600 8.885 ( -2.507 -9.367 3.509) 10.312======================= Grid point 19 (11/35) =======================q-point: ( 0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 260Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.244 ( 14.128 14.413 15.963) 25.733 2.367 ( 14.366 15.122 16.463) 26.572 2.802 ( 2.510 1.872 -9.255) 9.771 3.074 ( -4.382 0.104 -7.192) 8.423 3.130 ( 0.065 -5.177 -9.033) 10.412 3.340 ( 6.342 4.902 6.757) 10.483 3.557 ( 2.785 5.076 6.662) 8.826 3.790 ( -2.448 -3.216 4.466) 6.023 3.835 ( -0.130 0.596 0.787) 0.995 3.911 ( -3.164 -4.813 1.804) 6.036 3.946 ( 2.026 -2.862 1.451) 3.795 3.979 ( -7.052 -2.304 0.264) 7.423 4.288 ( -4.055 4.534 -3.569) 7.052 4.358 ( 3.754 -3.630 -4.707) 7.030 4.434 ( 1.331 3.960 3.681) 5.568 4.598 ( 3.754 -2.304 0.015) 4.405 4.622 ( 1.402 -0.474 0.116) 1.485 4.661 ( -6.033 -1.883 -1.895) 6.598 4.989 ( -3.075 0.847 -9.065) 9.610 5.071 ( -2.028 -1.282 -5.590) 6.083 5.175 ( -2.113 -5.457 -6.424) 8.690 5.804 ( 0.374 0.364 4.867) 4.895 5.925 ( -1.307 -3.822 2.509) 4.755 5.943 ( -3.917 -1.387 5.075) 6.559 6.535 ( 3.601 3.216 3.570) 6.004 6.596 ( 1.269 1.586 3.888) 4.387 6.695 ( -0.970 -0.818 -0.015) 1.269 6.961 ( -0.132 0.023 -1.757) 1.762 7.000 ( 0.037 -0.136 -4.004) 4.006 7.077 ( -2.827 -2.870 -3.863) 5.581 7.359 ( -1.070 -0.095 1.343) 1.719 7.375 ( -0.236 -0.704 0.860) 1.136 7.429 ( -1.033 -1.508 2.783) 3.330 7.585 ( 1.268 2.680 2.483) 3.868 7.653 ( 0.981 -0.633 2.760) 2.997 7.805 ( 0.031 -0.017 -0.904) 0.905 7.867 ( 1.196 -1.319 0.453) 1.837 7.888 ( -2.342 0.111 -1.028) 2.560 7.934 ( -4.664 -4.822 -3.021) 7.357 8.220 ( 2.966 3.384 1.580) 4.769 8.315 ( 1.774 5.185 -1.900) 5.800 8.363 ( 2.300 4.008 -2.338) 5.178 8.407 ( 1.665 1.774 -2.473) 3.469 8.439 ( 4.424 -2.109 -0.914) 4.985 8.508 ( 0.526 -1.489 2.290) 2.782 8.548 ( 1.096 0.006 -2.235) 2.489 8.602 ( -2.519 2.159 -4.845) 5.872 8.969 ( -4.913 -5.127 9.260) 11.670======================= Grid point 20 (12/35) =======================q-point: ( 0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.601 ( 12.305 -7.738 -8.982) 17.087 2.610 ( 13.638 9.496 8.719) 18.767 2.778 ( 5.264 -5.005 -0.607) 7.289 2.867 ( 4.336 6.936 -3.808) 9.023 3.029 ( -7.402 7.586 -5.339) 11.867 3.303 ( -3.932 9.379 -11.262) 15.174 3.774 ( 4.567 0.494 1.786) 4.928 3.817 ( -3.254 -4.860 4.550) 7.410 3.885 ( -3.715 -2.021 2.206) 4.769 3.907 ( -2.474 -3.479 1.127) 4.415 3.951 ( -2.987 1.775 1.048) 3.630 3.980 ( 3.738 -6.496 8.426) 11.278 4.122 ( 3.821 -5.018 -1.982) 6.611 4.326 ( -8.431 6.303 -3.176) 10.995 4.480 ( 2.255 -0.748 -0.136) 2.380 4.578 ( 5.447 -1.733 3.831) 6.881 4.624 ( -1.054 -1.348 1.783) 2.472 4.711 ( -3.914 0.917 -1.694) 4.362 4.877 ( 2.113 1.291 -3.755) 4.498 4.993 ( 2.420 1.380 -0.702) 2.873 5.106 ( -6.874 4.007 -3.163) 8.562 5.857 ( 0.085 -3.354 3.253) 4.673 5.903 ( -2.590 -2.669 3.026) 4.794 5.970 ( -3.954 -3.447 3.190) 6.140 6.615 ( 1.113 -1.132 -1.555) 2.222 6.618 ( 1.270 1.900 1.217) 2.589 6.687 ( -0.026 -1.342 0.834) 1.580 6.955 ( 0.963 0.741 -1.406) 1.858 6.976 ( -0.270 1.700 -0.424) 1.773 7.003 ( -1.700 0.107 -0.650) 1.823 7.367 ( -0.906 -1.139 0.691) 1.611 7.377 ( -1.551 -0.677 0.978) 1.955 7.442 ( -1.439 -2.254 2.355) 3.563 7.619 ( 3.423 -1.666 1.063) 3.953 7.683 ( -2.320 0.585 0.343) 2.417 7.809 ( -0.466 0.048 0.017) 0.468 7.832 ( -1.848 0.190 1.316) 2.277 7.842 ( -3.555 -1.646 -0.490) 3.948 7.921 ( 0.099 0.873 -0.407) 0.968 8.270 ( 8.172 1.742 -1.097) 8.427 8.330 ( 4.574 -1.125 -2.198) 5.198 8.362 ( 1.873 3.669 -4.117) 5.824 8.396 ( 3.346 1.702 -1.362) 3.993 8.461 ( 0.218 4.870 1.170) 5.014 8.493 ( -0.397 -0.720 -0.374) 0.904 8.541 ( -1.235 -0.994 0.367) 1.628 8.564 ( -2.487 2.963 -4.740) 6.119 9.001 ( -5.343 -7.489 7.543) 11.897======================= Grid point 82 (13/35) =======================q-point: ( 0.12 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.798 ( 18.038 18.038 18.038) 31.243 1.798 ( 18.038 18.038 18.038) 31.243 2.485 ( 24.366 24.366 24.366) 42.203 3.066 ( -2.498 -2.498 -2.498) 4.327 3.277 ( -4.250 -4.250 -4.250) 7.362 3.277 ( -4.250 -4.250 -4.250) 7.362 3.733 ( -1.648 -1.648 -1.648) 2.855 3.733 ( -1.648 -1.648 -1.648) 2.855 3.831 ( 0.801 0.801 0.801) 1.388 3.911 ( -2.208 -2.208 -2.208) 3.825 3.933 ( -0.525 -0.525 -0.525) 0.909 3.933 ( -0.525 -0.525 -0.525) 0.909 4.290 ( 4.742 4.742 4.742) 8.214 4.334 ( 2.814 2.814 2.814) 4.874 4.334 ( 2.814 2.814 2.814) 4.874 4.715 ( -4.295 -4.295 -4.295) 7.440 4.715 ( -4.295 -4.295 -4.295) 7.440 4.789 ( -5.694 -5.694 -5.694) 9.862 5.179 ( -3.988 -3.988 -3.988) 6.907 5.304 ( -5.339 -5.339 -5.339) 9.247 5.304 ( -5.339 -5.339 -5.339) 9.247 5.768 ( 1.738 1.738 1.738) 3.010 5.768 ( 1.738 1.738 1.738) 3.010 5.896 ( 0.001 0.001 0.001) 0.002 6.435 ( 4.001 4.001 4.001) 6.930 6.435 ( 4.001 4.001 4.001) 6.930 6.709 ( -0.413 -0.413 -0.413) 0.715 7.017 ( -1.965 -1.965 -1.965) 3.404 7.137 ( -1.975 -1.975 -1.975) 3.421 7.137 ( -1.975 -1.975 -1.975) 3.421 7.356 ( -0.184 -0.184 -0.184) 0.318 7.356 ( -0.184 -0.184 -0.184) 0.318 7.397 ( -0.545 -0.545 -0.545) 0.944 7.539 ( 2.242 2.242 2.242) 3.884 7.539 ( 2.242 2.242 2.242) 3.884 7.744 ( 4.599 4.599 4.599) 7.966 7.838 ( -0.639 -0.639 -0.639) 1.106 8.039 ( -5.268 -5.268 -5.268) 9.125 8.039 ( -5.268 -5.268 -5.268) 9.125 8.163 ( 1.966 1.966 1.966) 3.406 8.359 ( -0.021 -0.021 -0.021) 0.037 8.390 ( 1.862 1.862 1.862) 3.225 8.390 ( 1.862 1.862 1.862) 3.225 8.459 ( -0.158 -0.158 -0.158) 0.273 8.459 ( -0.158 -0.158 -0.158) 0.273 8.622 ( 0.065 0.065 0.065) 0.113 8.727 ( 0.536 0.536 0.536) 0.928 8.727 ( 0.536 0.536 0.536) 0.928======================= Grid point 83 (14/35) =======================q-point: ( 0.25 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.223 ( 20.362 13.797 13.826) 28.216 2.378 ( 7.688 17.696 17.959) 26.359 2.887 ( 7.968 -5.854 -6.188) 11.664 3.128 ( 0.299 -4.942 0.371) 4.965 3.180 ( -5.644 -0.375 -3.922) 6.883 3.268 ( 10.531 20.747 17.075) 28.860 3.606 ( 0.095 -6.547 -1.730) 6.772 3.727 ( -6.944 0.878 -2.770) 7.528 3.818 ( -6.920 -1.544 -1.460) 7.239 3.863 ( 2.530 -2.095 0.877) 3.399 3.885 ( 1.203 0.984 -2.415) 2.872 3.966 ( -5.623 0.553 1.250) 5.787 4.335 ( 4.483 -7.176 -2.837) 8.924 4.389 ( 4.231 3.921 -0.429) 5.785 4.437 ( 0.666 2.739 3.777) 4.713 4.599 ( -0.642 -3.114 -5.275) 6.159 4.609 ( -2.562 -2.896 -2.783) 4.764 4.659 ( -3.712 0.144 1.228) 3.912 5.056 ( -0.221 -7.019 -3.745) 7.959 5.092 ( -1.631 -4.611 -6.596) 8.211 5.199 ( -8.702 -2.285 -3.189) 9.546 5.786 ( 2.672 1.148 1.249) 3.165 5.846 ( -0.892 1.346 0.668) 1.747 5.900 ( -3.369 0.361 0.929) 3.513 6.542 ( 3.494 3.738 3.449) 6.170 6.568 ( 1.675 3.859 4.163) 5.919 6.689 ( -0.430 -0.987 -0.985) 1.459 6.974 ( -0.770 -0.806 -0.752) 1.345 7.039 ( 0.051 -2.933 -2.972) 4.176 7.078 ( -3.195 -2.936 -2.969) 5.257 7.347 ( 0.316 -0.014 0.588) 0.668 7.377 ( -1.076 0.952 0.954) 1.725 7.381 ( -1.445 -0.222 -0.823) 1.677 7.577 ( 3.917 1.003 1.475) 4.303 7.636 ( -1.689 3.009 2.517) 4.272 7.813 ( -0.429 -0.379 -0.438) 0.721 7.862 ( 2.662 0.964 0.253) 2.842 7.894 ( -2.837 -2.831 -1.772) 4.382 7.918 ( -5.280 -2.699 -3.078) 6.681 8.228 ( 4.305 2.445 2.534) 5.562 8.359 ( 4.685 -0.922 0.361) 4.788 8.417 ( 2.591 0.526 1.940) 3.279 8.436 ( 2.206 -0.478 -1.020) 2.476 8.451 ( 0.594 0.346 -0.837) 1.083 8.471 ( -0.733 2.358 1.214) 2.751 8.580 ( 1.250 -1.917 -3.337) 4.047 8.709 ( -2.447 -1.296 1.731) 3.265 8.789 ( -4.877 2.128 0.731) 5.371======================= Grid point 84 (15/35) =======================q-point: ( 0.38 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.600 ( 11.833 -0.000 -0.000) 11.833 2.610 ( 17.916 -0.000 0.000) 17.916 2.744 ( 4.807 -0.000 -0.000) 4.807 2.982 ( 1.882 0.000 0.000) 1.882 3.149 ( -4.726 -0.000 -0.000) 4.726 3.544 ( -4.037 -0.000 -0.000) 4.037 3.640 ( -3.114 0.000 -0.000) 3.114 3.786 ( 2.439 -0.000 -0.000) 2.439 3.797 ( -7.840 -0.000 0.000) 7.840 3.862 ( 1.777 0.000 0.000) 1.777 3.874 ( 3.581 -0.000 -0.000) 3.581 3.961 ( -4.684 -0.000 -0.000) 4.684 4.119 ( 4.969 -0.000 0.000) 4.969 4.427 ( 1.564 -0.000 -0.000) 1.564 4.462 ( -1.483 -0.000 -0.000) 1.483 4.538 ( 3.912 -0.000 -0.000) 3.912 4.581 ( -3.339 -0.000 -0.000) 3.339 4.730 ( -3.462 -0.000 -0.000) 3.462 4.912 ( 3.276 -0.000 -0.000) 3.276 5.021 ( -1.006 -0.000 -0.000) 1.006 5.159 ( -8.884 -0.000 -0.000) 8.884 5.814 ( 1.429 -0.000 -0.000) 1.429 5.845 ( -0.574 -0.000 -0.000) 0.574 5.919 ( -4.334 -0.000 -0.000) 4.334 6.619 ( 1.951 -0.000 -0.000) 1.951 6.639 ( 0.928 -0.000 -0.000) 0.928 6.654 ( 0.385 -0.000 -0.000) 0.385 6.977 ( -0.004 -0.000 0.000) 0.004 6.987 ( -0.684 -0.000 -0.000) 0.684 7.011 ( -1.423 -0.000 -0.000) 1.423 7.360 ( -1.047 -0.000 -0.000) 1.047 7.368 ( -1.247 -0.000 -0.000) 1.247 7.395 ( -1.127 -0.000 -0.000) 1.127 7.598 ( 3.404 -0.000 -0.000) 3.404 7.682 ( -2.452 -0.000 -0.000) 2.452 7.813 ( -0.987 -0.000 -0.000) 0.987 7.824 ( -1.624 0.000 0.000) 1.624 7.834 ( -3.569 -0.000 -0.000) 3.569 7.930 ( 0.065 -0.000 -0.000) 0.065 8.291 ( 9.542 0.000 0.000) 9.542 8.331 ( 5.875 -0.000 -0.000) 5.875 8.431 ( 1.939 0.000 -0.000) 1.939 8.437 ( 0.826 -0.000 -0.000) 0.826 8.455 ( 1.169 -0.000 -0.000) 1.169 8.500 ( 0.130 -0.000 -0.000) 0.130 8.518 ( -1.294 0.000 -0.000) 1.294 8.716 ( -3.995 -0.000 -0.000) 3.995 8.810 ( -5.235 -0.000 -0.000) 5.235======================= Grid point 89 (16/35) =======================q-point: (-0.12 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 94Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.888 ( 29.365 0.000 0.000) 29.365 0.912 ( 29.988 0.000 0.000) 29.988 1.702 ( 54.282 0.000 0.000) 54.282 3.156 ( -14.159 -0.000 -0.000) 14.159 3.441 ( -7.072 -0.000 -0.000) 7.072 3.493 ( -3.456 -0.000 -0.000) 3.456 3.749 ( -8.590 -0.000 -0.000) 8.590 3.775 ( 0.094 0.000 0.000) 0.094 3.817 ( 2.723 0.000 0.000) 2.723 3.843 ( 8.924 0.000 0.000) 8.924 3.856 ( 4.774 0.000 0.000) 4.774 4.064 ( 9.753 0.000 0.000) 9.753 4.173 ( -2.180 -0.000 -0.000) 2.180 4.221 ( 1.505 0.000 0.000) 1.505 4.228 ( 1.352 0.000 0.000) 1.352 4.861 ( -10.615 -0.000 -0.000) 10.615 4.864 ( -10.710 -0.000 -0.000) 10.710 5.021 ( -2.062 -0.000 -0.000) 2.062 5.320 ( -8.484 -0.000 -0.000) 8.484 5.368 ( -8.748 -0.000 -0.000) 8.748 5.564 ( 6.451 0.000 0.000) 6.451 5.648 ( -9.751 -0.000 -0.000) 9.751 5.815 ( 5.612 0.000 0.000) 5.612 5.867 ( 5.801 0.000 0.000) 5.801 6.265 ( 4.071 0.000 0.000) 4.071 6.328 ( 7.261 0.000 0.000) 7.261 6.719 ( -0.138 -0.000 -0.000) 0.138 7.118 ( -3.126 -0.000 -0.000) 3.126 7.122 ( -4.223 -0.000 -0.000) 4.223 7.255 ( 1.064 0.000 0.000) 1.064 7.297 ( 2.064 0.000 0.000) 2.064 7.365 ( 0.366 0.000 0.000) 0.366 7.401 ( 5.493 0.000 0.000) 5.493 7.446 ( -4.060 -0.000 -0.000) 4.060 7.523 ( 0.776 0.000 0.000) 0.776 7.601 ( 7.266 0.000 0.000) 7.266 7.863 ( -1.634 -0.000 -0.000) 1.634 8.090 ( 2.062 0.000 0.000) 2.062 8.256 ( -0.802 -0.000 -0.000) 0.802 8.261 ( -8.488 -0.000 -0.000) 8.488 8.282 ( -5.872 -0.000 -0.000) 5.872 8.380 ( 5.842 0.000 0.000) 5.842 8.413 ( -3.022 -0.000 -0.000) 3.022 8.413 ( -4.160 -0.000 -0.000) 4.160 8.471 ( -3.940 -0.000 -0.000) 3.940 8.477 ( 0.042 0.000 0.000) 0.042 8.646 ( 1.964 0.000 0.000) 1.964 8.793 ( 11.075 0.000 0.000) 11.075======================= Grid point 92 (17/35) =======================q-point: ( 0.25 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.655 ( 12.382 12.250 9.465) 19.823 2.728 ( 8.587 8.919 12.188) 17.373 2.900 ( 5.725 3.897 -7.849) 10.467 3.011 ( -5.122 2.647 -6.294) 8.535 3.064 ( 1.260 -5.422 -5.963) 8.157 3.454 ( 0.708 2.243 -11.177) 11.421 3.648 ( -4.679 -7.827 5.102) 10.449 3.700 ( -8.027 -5.732 4.598) 10.882 3.785 ( 8.531 7.940 13.625) 17.929 3.877 ( 1.120 2.425 0.590) 2.736 3.905 ( -0.276 -1.428 0.176) 1.465 3.937 ( 0.566 0.439 2.434) 2.537 4.289 ( -5.987 4.700 -9.623) 12.270 4.319 ( 4.540 -6.721 -7.795) 11.249 4.471 ( -2.016 -1.058 3.129) 3.870 4.543 ( -2.595 -2.442 2.648) 4.439 4.621 ( 1.701 0.998 1.019) 2.220 4.661 ( -0.080 0.428 1.777) 1.829 4.967 ( -0.847 0.659 -5.583) 5.686 5.020 ( -0.270 -2.404 -1.077) 2.648 5.057 ( -4.276 -3.561 -1.473) 5.756 5.823 ( 0.635 0.786 1.122) 1.510 5.858 ( -1.254 -2.158 -0.156) 2.501 5.870 ( -2.416 -1.663 2.919) 4.138 6.624 ( 2.255 2.476 1.358) 3.614 6.640 ( 1.528 1.117 1.222) 2.253 6.672 ( -0.730 -0.530 0.111) 0.909 6.967 ( 0.225 0.439 0.285) 0.570 6.990 ( -0.306 -0.865 -1.912) 2.121 7.004 ( -1.987 -1.653 -1.930) 3.226 7.352 ( -0.274 0.323 -0.099) 0.435 7.356 ( -0.264 -0.833 -0.132) 0.883 7.387 ( -1.361 -1.382 1.990) 2.778 7.632 ( 0.781 1.001 0.968) 1.597 7.650 ( -0.177 -0.437 1.022) 1.126 7.800 ( -0.333 -0.350 -0.200) 0.523 7.809 ( -1.424 -1.532 -1.268) 2.447 7.818 ( -2.317 -2.135 -1.350) 3.427 7.931 ( 1.044 1.003 0.658) 1.590 8.356 ( 6.025 5.366 3.512) 8.799 8.409 ( 2.093 3.400 -0.884) 4.090 8.437 ( 1.223 2.022 -2.283) 3.286 8.454 ( 0.307 2.545 -0.036) 2.564 8.464 ( 1.783 -0.488 0.628) 1.952 8.492 ( 0.310 -1.493 1.509) 2.145 8.548 ( 0.156 -0.816 -3.537) 3.633 8.602 ( -0.686 0.811 -6.819) 6.901 8.796 ( -6.502 -6.619 7.649) 12.025======================= Grid point 96 (18/35) =======================q-point: (-0.25 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.383 ( 26.033 -9.513 0.000) 27.717 1.524 ( 23.837 -22.478 0.000) 32.764 2.509 ( 45.174 -7.463 0.000) 45.786 2.944 ( -13.314 0.997 -0.000) 13.351 3.307 ( -7.717 1.795 -0.000) 7.923 3.414 ( -4.308 3.002 -0.000) 5.251 3.584 ( -10.291 1.451 -0.000) 10.393 3.778 ( 0.599 0.403 0.000) 0.722 3.877 ( 3.394 -0.863 0.000) 3.503 3.905 ( 3.181 2.187 0.000) 3.861 3.989 ( 5.065 -2.526 0.000) 5.660 4.135 ( -3.572 -1.607 -0.000) 3.917 4.179 ( 9.014 4.191 0.000) 9.940 4.263 ( 1.296 -3.339 0.000) 3.581 4.274 ( 2.747 -2.160 0.000) 3.495 4.688 ( -10.077 1.478 -0.000) 10.185 4.702 ( -9.017 0.198 -0.000) 9.019 4.941 ( -3.121 5.733 -0.000) 6.527 5.176 ( -9.806 0.580 -0.000) 9.823 5.195 ( -11.764 2.472 -0.000) 12.021 5.470 ( -9.376 2.676 -0.000) 9.750 5.683 ( 7.574 -0.993 0.000) 7.639 5.924 ( 6.150 -1.118 0.000) 6.251 5.931 ( 5.734 2.983 0.000) 6.464 6.355 ( 4.519 -3.382 0.000) 5.644 6.449 ( 7.570 -1.061 0.000) 7.644 6.718 ( 0.191 0.272 -0.000) 0.333 7.050 ( -5.056 0.351 -0.000) 5.069 7.056 ( -3.540 1.528 -0.000) 3.856 7.234 ( -2.898 1.839 -0.000) 3.432 7.349 ( 1.868 -0.895 0.000) 2.071 7.370 ( 0.588 -2.372 0.000) 2.444 7.383 ( 1.386 2.775 -0.000) 3.102 7.498 ( 3.051 0.364 0.000) 3.072 7.565 ( 3.071 -4.126 0.000) 5.144 7.731 ( 8.879 -0.509 0.000) 8.894 7.832 ( -2.089 0.273 -0.000) 2.106 8.109 ( -2.197 0.864 -0.000) 2.361 8.142 ( -4.988 6.361 -0.000) 8.083 8.152 ( -3.857 -1.174 -0.000) 4.032 8.269 ( -5.542 4.783 -0.000) 7.320 8.269 ( -0.448 -2.799 0.000) 2.834 8.405 ( -3.537 -2.236 -0.000) 4.185 8.463 ( 5.155 0.434 0.000) 5.173 8.473 ( 0.992 0.841 0.000) 1.300 8.491 ( -5.376 -9.146 0.000) 10.609 8.642 ( -1.105 1.508 -0.000) 1.870 8.945 ( 10.952 1.956 0.000) 11.125======================= Grid point 97 (19/35) =======================q-point: (-0.12 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.408 ( 26.527 0.000 8.857) 27.967 1.507 ( 23.634 -0.000 23.856) 33.581 2.509 ( 45.450 0.000 7.578) 46.077 2.938 ( -13.599 -0.000 -1.624) 13.696 3.308 ( -9.272 -0.000 -1.779) 9.442 3.380 ( -4.728 0.000 -5.736) 7.433 3.644 ( -9.470 -0.000 3.526) 10.106 3.789 ( 0.569 -0.000 0.899) 1.064 3.844 ( 2.194 0.000 -1.549) 2.686 3.908 ( 4.791 0.000 -1.827) 5.127 3.964 ( 4.683 0.000 -1.144) 4.821 4.116 ( 0.787 0.000 -1.129) 1.376 4.224 ( 1.449 0.000 -0.516) 1.538 4.253 ( 7.154 0.000 5.134) 8.805 4.284 ( 1.827 -0.000 2.492) 3.090 4.688 ( -10.442 -0.000 -1.826) 10.601 4.694 ( -9.697 -0.000 -0.771) 9.727 4.922 ( -4.202 0.000 -7.092) 8.243 5.205 ( -10.722 -0.000 -1.062) 10.775 5.212 ( -8.418 -0.000 2.651) 8.826 5.441 ( -10.623 -0.000 -5.992) 12.196 5.682 ( 7.552 0.000 0.828) 7.598 5.898 ( 6.663 0.000 -2.054) 6.973 5.959 ( 5.352 0.000 0.351) 5.364 6.351 ( 4.380 0.000 2.880) 5.242 6.454 ( 7.742 0.000 1.739) 7.935 6.716 ( 0.117 0.000 -0.446) 0.461 7.044 ( -4.688 -0.000 -1.030) 4.800 7.066 ( -3.791 -0.000 -0.552) 3.830 7.231 ( -3.047 -0.000 -2.084) 3.691 7.343 ( 2.486 0.000 0.978) 2.671 7.365 ( 0.150 -0.000 0.535) 0.555 7.414 ( 0.554 0.000 -0.298) 0.629 7.478 ( 4.535 0.000 -0.156) 4.538 7.572 ( 2.269 -0.000 3.881) 4.496 7.718 ( 8.325 0.000 -0.818) 8.365 7.833 ( -2.073 -0.000 -0.251) 2.088 8.082 ( -6.840 -0.000 -5.272) 8.636 8.132 ( 1.797 0.000 1.591) 2.400 8.232 ( -4.755 -0.000 1.139) 4.889 8.264 ( -0.979 -0.000 2.392) 2.585 8.294 ( -4.311 0.000 -5.600) 7.068 8.379 ( -4.176 -0.000 2.370) 4.802 8.391 ( -3.506 -0.000 0.057) 3.506 8.461 ( 5.029 0.000 -0.464) 5.050 8.526 ( -1.305 -0.000 3.800) 4.018 8.664 ( -1.515 -0.000 1.688) 2.269 8.942 ( 11.188 0.000 -2.416) 11.446======================= Grid point 105 (20/35) =======================q-point: (-0.38 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.897 ( 21.131 -12.243 0.000) 24.421 2.180 ( 17.687 -23.475 0.000) 29.392 2.715 ( -11.785 6.389 -0.000) 13.406 3.064 ( 4.330 2.065 0.000) 4.797 3.189 ( -7.027 -1.290 -0.000) 7.144 3.393 ( 17.498 -4.578 0.000) 18.087 3.446 ( -10.319 -4.805 -0.000) 11.383 3.783 ( 2.078 1.127 0.000) 2.364 3.889 ( 0.665 2.635 -0.000) 2.717 3.920 ( 3.963 3.233 0.000) 5.115 4.043 ( -1.440 -2.329 0.000) 2.738 4.094 ( -7.387 -1.137 -0.000) 7.474 4.188 ( 5.809 8.461 -0.000) 10.264 4.327 ( 2.742 1.768 0.000) 3.263 4.367 ( 1.330 -6.282 0.000) 6.421 4.584 ( -1.664 -0.641 -0.000) 1.784 4.637 ( -1.375 -1.662 0.000) 2.157 4.777 ( -3.067 7.589 -0.000) 8.185 4.974 ( -10.583 4.060 -0.000) 11.335 5.027 ( -9.683 -0.426 -0.000) 9.692 5.322 ( -7.910 -0.235 -0.000) 7.913 5.797 ( 7.296 0.876 0.000) 7.348 5.949 ( 4.868 5.013 -0.000) 6.987 6.009 ( 4.877 0.757 0.000) 4.935 6.486 ( 4.441 -4.846 0.000) 6.573 6.569 ( 5.343 -1.649 0.000) 5.591 6.707 ( -0.181 1.855 -0.000) 1.864 6.980 ( -3.878 0.701 -0.000) 3.941 6.981 ( -3.473 -0.703 -0.000) 3.543 7.128 ( -4.782 3.688 -0.000) 6.039 7.376 ( 1.611 -0.760 0.000) 1.781 7.387 ( 2.484 1.609 0.000) 2.960 7.450 ( 2.599 -3.078 0.000) 4.029 7.505 ( 2.772 3.394 -0.000) 4.382 7.701 ( 3.929 -5.698 0.000) 6.921 7.790 ( -1.712 0.880 -0.000) 1.925 7.849 ( 4.170 0.967 0.000) 4.281 8.004 ( -0.914 3.526 -0.000) 3.642 8.020 ( -3.860 1.553 -0.000) 4.161 8.116 ( -6.179 3.732 -0.000) 7.219 8.170 ( -0.224 -2.360 0.000) 2.370 8.310 ( -0.943 -3.440 0.000) 3.567 8.384 ( -4.156 -2.703 -0.000) 4.958 8.470 ( 2.141 1.707 0.000) 2.738 8.532 ( 3.476 -0.022 0.000) 3.476 8.552 ( -5.274 -9.497 0.000) 10.863 8.573 ( -3.904 2.584 -0.000) 4.682 9.048 ( 9.733 4.952 0.000) 10.921======================= Grid point 106 (21/35) =======================q-point: (-0.25 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.872 ( 21.971 -8.157 11.958) 26.311 1.933 ( 21.322 -14.001 11.618) 28.029 2.758 ( -11.988 -1.546 0.294) 12.091 3.093 ( 16.442 0.092 1.557) 16.516 3.176 ( -3.060 0.003 -0.091) 3.061 3.289 ( -0.160 -0.445 -5.533) 5.553 3.477 ( -9.024 0.691 4.539) 10.125 3.806 ( 2.560 0.711 0.565) 2.717 3.888 ( 1.708 0.069 -3.039) 3.487 3.939 ( 0.275 -0.930 -0.248) 1.001 3.999 ( 1.721 1.750 -3.947) 4.648 4.098 ( -0.300 4.076 0.222) 4.093 4.269 ( 1.185 -4.028 -0.058) 4.199 4.323 ( 3.304 1.945 2.922) 4.821 4.361 ( 5.615 -0.461 3.390) 6.575 4.565 ( -5.325 -1.220 -0.513) 5.487 4.600 ( -3.586 -2.608 -0.164) 4.438 4.821 ( -5.006 4.214 -7.005) 9.586 5.021 ( -11.173 2.228 0.409) 11.400 5.077 ( -8.204 1.719 4.533) 9.529 5.275 ( -10.486 0.066 -5.449) 11.817 5.805 ( 8.602 0.316 -0.396) 8.617 5.995 ( 5.985 0.664 -3.210) 6.824 6.012 ( 5.437 3.206 -0.498) 6.331 6.440 ( 4.580 -3.006 2.370) 5.969 6.563 ( 6.047 -0.371 1.146) 6.165 6.721 ( 0.940 0.730 -0.830) 1.450 6.967 ( -4.711 -0.004 -0.303) 4.721 6.997 ( -5.069 0.268 0.332) 5.087 7.154 ( -4.708 1.986 -2.253) 5.584 7.371 ( 1.271 0.087 0.385) 1.331 7.391 ( 3.100 0.131 -0.976) 3.253 7.441 ( 3.782 0.673 0.758) 3.915 7.552 ( 3.531 0.388 0.504) 3.588 7.623 ( 3.316 -2.887 1.169) 4.550 7.800 ( -2.224 -0.071 0.410) 2.263 7.841 ( 6.367 -0.966 -1.509) 6.614 7.979 ( -4.752 2.068 -4.648) 6.961 8.084 ( -4.123 6.465 -2.354) 8.021 8.158 ( 0.149 -0.145 3.143) 3.150 8.220 ( -4.559 0.056 4.361) 6.309 8.276 ( -1.447 -2.504 1.857) 3.437 8.353 ( -3.986 -2.144 1.462) 4.756 8.388 ( -3.369 -7.403 -2.411) 8.483 8.509 ( 0.532 -0.203 1.079) 1.219 8.532 ( 3.109 0.474 0.446) 3.176 8.610 ( -4.176 1.522 0.985) 4.552 9.084 ( 10.340 2.614 -2.773) 11.020======================= Grid point 107 (22/35) =======================q-point: (-0.12 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.920 ( 21.659 0.000 11.595) 24.568 2.188 ( 18.526 -0.000 24.820) 30.972 2.693 ( -12.599 -0.000 -6.305) 14.089 3.074 ( -10.704 -0.000 -3.375) 11.224 3.230 ( -6.161 -0.000 -2.355) 6.595 3.240 ( 28.509 0.000 8.479) 29.743 3.550 ( -11.544 -0.000 4.112) 12.255 3.813 ( 2.138 0.000 -0.375) 2.171 3.843 ( 1.605 0.000 -1.597) 2.264 3.911 ( -0.347 0.000 -2.170) 2.198 3.983 ( 4.616 0.000 -1.650) 4.902 4.141 ( 3.396 0.000 -1.667) 3.783 4.225 ( -4.879 -0.000 -0.296) 4.888 4.336 ( 4.858 0.000 -1.048) 4.970 4.431 ( 5.190 0.000 3.948) 6.521 4.525 ( -6.345 -0.000 -3.509) 7.251 4.590 ( -4.173 -0.000 2.056) 4.652 4.752 ( -2.649 0.000 -4.586) 5.296 5.042 ( -9.978 -0.000 0.112) 9.979 5.087 ( -8.092 -0.000 -7.407) 10.970 5.245 ( -8.078 -0.000 2.924) 8.591 5.795 ( 7.512 0.000 -0.954) 7.572 5.938 ( 5.392 0.000 -4.519) 7.036 6.024 ( 4.172 0.000 -1.175) 4.335 6.472 ( 4.360 -0.000 4.535) 6.290 6.584 ( 4.953 0.000 1.758) 5.255 6.707 ( 0.549 0.000 -1.528) 1.623 6.968 ( -4.113 -0.000 0.150) 4.116 6.996 ( -3.640 -0.000 -0.357) 3.657 7.124 ( -4.643 -0.000 -3.606) 5.879 7.383 ( 0.498 -0.000 0.708) 0.866 7.391 ( 2.505 0.000 0.273) 2.520 7.442 ( 4.232 0.000 -1.247) 4.412 7.526 ( 2.913 0.000 -1.212) 3.155 7.678 ( 1.471 -0.000 5.157) 5.362 7.803 ( 4.843 0.000 -1.079) 4.962 7.805 ( -1.203 -0.000 0.579) 1.335 7.943 ( -3.147 -0.000 -2.161) 3.818 8.099 ( -3.514 0.000 -5.686) 6.684 8.165 ( -3.068 -0.000 -2.515) 3.967 8.222 ( 0.692 0.000 -0.213) 0.724 8.294 ( -2.322 -0.000 5.012) 5.524 8.361 ( -4.486 -0.000 4.041) 6.038 8.375 ( -1.157 -0.000 3.356) 3.550 8.499 ( 1.871 0.000 -1.399) 2.336 8.555 ( 0.567 -0.000 1.053) 1.196 8.651 ( -5.063 -0.000 3.109) 5.942 9.044 ( 10.076 0.000 -5.138) 11.311======================= Grid point 112 (23/35) =======================q-point: (-0.50 0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.316 ( 4.340 -2.371 0.000) 4.945 2.411 ( -1.733 5.167 -0.000) 5.450 2.691 ( 7.984 -5.088 0.000) 9.468 2.781 ( -15.618 -0.979 -0.000) 15.649 3.155 ( -3.612 -4.968 0.000) 6.142 3.445 ( -7.048 -12.078 0.000) 13.984 3.652 ( -1.902 6.258 -0.000) 6.541 3.840 ( 1.340 1.682 -0.000) 2.150 3.898 ( 0.549 8.659 -0.000) 8.677 3.904 ( 1.799 3.327 -0.000) 3.783 3.990 ( 9.624 -8.710 0.000) 12.980 4.032 ( -1.163 1.444 -0.000) 1.854 4.154 ( 4.508 5.468 -0.000) 7.086 4.356 ( 3.532 -0.674 0.000) 3.595 4.451 ( 0.352 -3.255 0.000) 3.274 4.493 ( -2.243 7.299 -0.000) 7.636 4.640 ( -2.225 0.996 -0.000) 2.437 4.777 ( -3.412 2.145 -0.000) 4.030 4.839 ( 5.173 -6.344 0.000) 8.185 4.948 ( -4.977 -5.774 0.000) 7.623 5.244 ( -6.736 -3.721 -0.000) 7.695 5.853 ( 4.700 4.729 -0.000) 6.667 5.939 ( 4.721 5.075 -0.000) 6.931 6.043 ( 3.053 2.571 0.000) 3.991 6.586 ( -0.963 1.134 -0.000) 1.488 6.609 ( 0.006 -0.908 0.000) 0.908 6.686 ( 2.533 0.939 0.000) 2.701 6.940 ( -2.331 -1.886 -0.000) 2.998 6.982 ( -1.355 -1.469 0.000) 1.999 7.034 ( -0.046 -0.031 -0.000) 0.056 7.393 ( 0.775 0.916 -0.000) 1.200 7.408 ( 1.368 0.393 0.000) 1.424 7.484 ( 2.204 4.476 -0.000) 4.989 7.516 ( 2.366 -0.544 0.000) 2.428 7.744 ( -2.317 1.150 -0.000) 2.586 7.813 ( 2.221 -1.520 0.000) 2.692 7.823 ( -1.640 0.881 -0.000) 1.862 7.960 ( -3.950 2.513 -0.000) 4.682 7.990 ( 1.826 -1.114 0.000) 2.139 8.073 ( 4.120 -1.840 0.000) 4.513 8.203 ( 0.319 -1.962 0.000) 1.988 8.326 ( -2.885 -2.271 -0.000) 3.671 8.365 ( -4.537 -3.647 -0.000) 5.821 8.458 ( -5.786 1.464 -0.000) 5.969 8.489 ( 2.514 1.770 0.000) 3.075 8.564 ( 1.348 0.587 0.000) 1.470 8.610 ( -4.420 -7.903 0.000) 9.055 9.083 ( 7.704 7.870 -0.000) 11.013======================= Grid point 114 (24/35) =======================q-point: (-0.38 0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.270 ( 14.809 -8.549 11.364) 20.531 2.452 ( 12.465 -18.233 4.509) 22.542 2.600 ( -7.687 3.833 5.931) 10.439 2.954 ( -11.938 10.856 0.933) 16.163 3.054 ( -7.816 -3.195 -4.177) 9.420 3.252 ( -10.591 -5.186 -5.086) 12.842 3.681 ( 8.427 -5.125 3.384) 10.427 3.860 ( 3.903 -0.674 2.022) 4.447 3.900 ( 5.098 0.507 -1.625) 5.375 3.966 ( 0.271 2.832 -1.427) 3.183 3.986 ( -1.546 -3.287 -2.070) 4.181 4.017 ( 3.473 5.395 0.453) 6.432 4.237 ( 1.946 10.739 -1.558) 11.025 4.361 ( -0.335 -4.497 -2.654) 5.233 4.418 ( 2.190 -0.368 4.318) 4.855 4.611 ( 1.304 3.274 2.232) 4.172 4.636 ( 1.197 -1.549 -0.082) 1.959 4.699 ( 0.037 -3.003 -5.315) 6.105 4.842 ( -7.568 1.721 1.116) 7.841 4.935 ( -7.123 0.498 4.981) 8.706 5.153 ( -8.866 -3.044 -5.130) 10.686 5.908 ( 7.751 2.877 -0.701) 8.298 6.007 ( 3.974 5.303 -2.116) 6.957 6.061 ( 4.880 2.579 -2.414) 6.025 6.559 ( 4.017 -3.553 1.182) 5.492 6.621 ( 0.776 0.694 0.292) 1.081 6.708 ( 0.699 2.048 -0.330) 2.189 6.922 ( -3.235 -1.195 0.639) 3.508 6.948 ( -2.019 -2.523 0.446) 3.262 7.051 ( -3.581 2.667 -1.554) 4.728 7.399 ( 2.605 0.728 -1.113) 2.925 7.413 ( 2.152 1.791 -1.081) 3.001 7.490 ( 3.180 0.723 -0.818) 3.362 7.577 ( 2.974 1.645 3.244) 4.698 7.715 ( 0.512 -1.767 -2.912) 3.444 7.790 ( 0.959 -2.235 1.413) 2.813 7.864 ( -1.798 3.358 0.677) 3.869 7.922 ( 0.434 0.902 -4.960) 5.060 7.963 ( -2.451 2.293 -4.522) 5.631 8.132 ( -1.366 -0.995 7.046) 7.246 8.223 ( 0.887 -2.091 6.125) 6.533 8.286 ( -3.598 -3.567 -0.191) 5.070 8.331 ( -3.493 -2.259 2.238) 4.724 8.458 ( -2.140 -6.160 -2.479) 6.976 8.490 ( -5.294 0.806 0.337) 5.366 8.532 ( -0.030 0.520 1.257) 1.360 8.564 ( 1.599 0.361 -0.803) 1.826 9.162 ( 8.372 5.689 -2.962) 10.546======================= Grid point 115 (25/35) =======================q-point: (-0.25 0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.289 ( 15.301 -10.039 8.641) 20.238 2.460 ( 10.115 -3.315 17.408) 20.404 2.593 ( -4.754 -8.016 -1.048) 9.379 2.891 ( -13.223 -2.884 -9.160) 16.343 3.085 ( -6.954 5.956 -0.651) 9.179 3.286 ( -13.017 6.886 5.214) 15.622 3.643 ( 11.106 -6.533 4.678) 13.708 3.872 ( 2.079 -1.149 -1.088) 2.613 3.885 ( 6.334 -0.447 0.699) 6.388 3.917 ( 0.402 -0.878 -1.053) 1.429 3.994 ( 0.759 3.700 -0.859) 3.873 4.094 ( 2.097 5.455 -2.489) 6.352 4.227 ( -1.162 -2.587 -7.263) 7.797 4.390 ( 1.403 6.975 1.320) 7.236 4.451 ( -0.570 -0.865 0.248) 1.065 4.512 ( 2.727 -6.719 -2.285) 7.603 4.612 ( 2.572 -2.639 2.075) 4.229 4.715 ( 0.299 2.492 1.588) 2.970 4.882 ( -9.345 1.378 1.059) 9.505 4.977 ( -7.697 -2.089 -5.666) 9.783 5.109 ( -6.854 3.248 5.672) 9.471 5.908 ( 7.804 0.725 -2.881) 8.351 6.004 ( 4.410 2.035 -5.362) 7.234 6.065 ( 4.353 2.529 -2.524) 5.632 6.551 ( 4.096 -1.871 3.401) 5.644 6.624 ( 0.718 0.168 -0.812) 1.097 6.717 ( 0.665 0.826 -1.808) 2.096 6.918 ( -3.198 -1.279 1.654) 3.821 6.950 ( -2.175 0.053 2.018) 2.968 7.051 ( -3.485 1.457 -2.589) 4.579 7.396 ( 2.172 0.739 -0.710) 2.402 7.417 ( 2.194 1.327 -1.406) 2.924 7.493 ( 3.709 1.601 -1.672) 4.373 7.590 ( 2.119 -3.073 -1.694) 4.099 7.687 ( 1.403 0.995 2.404) 2.956 7.796 ( 0.177 -0.242 1.760) 1.785 7.862 ( 0.652 -1.090 -2.880) 3.148 7.905 ( -0.222 1.605 0.410) 1.671 7.974 ( -2.972 6.537 -3.554) 8.012 8.160 ( -2.642 -4.083 0.237) 4.869 8.262 ( -3.213 -4.049 1.859) 5.493 8.281 ( -1.047 -1.241 4.245) 4.545 8.316 ( -3.036 -3.879 1.176) 5.065 8.373 ( -0.037 -0.859 5.207) 5.278 8.517 ( -0.360 0.712 -0.787) 1.121 8.554 ( -4.655 0.779 1.317) 4.900 8.567 ( 0.795 0.801 0.061) 1.130 9.161 ( 8.453 2.926 -5.712) 10.613======================= Grid point 123 (26/35) =======================q-point: (-0.38 -0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.522 ( -5.455 -5.803 4.065) 8.942 2.522 ( -4.760 -4.412 6.150) 8.942 2.730 ( -6.554 -6.554 6.554) 11.353 2.879 ( -0.354 -2.071 -6.515) 6.845 2.879 ( 3.080 4.798 3.788) 6.845 3.064 ( -3.342 -3.342 3.342) 5.788 3.758 ( -1.137 -1.137 1.137) 1.970 3.912 ( -1.702 -2.162 -0.141) 2.755 3.912 ( -0.780 -0.320 2.623) 2.755 3.944 ( 1.734 1.342 -3.302) 3.964 3.944 ( 2.518 2.910 -0.951) 3.964 4.190 ( 2.933 2.933 -2.933) 5.080 4.241 ( 2.446 1.367 -6.762) 7.320 4.241 ( 4.604 5.683 -0.288) 7.320 4.463 ( -1.266 -1.266 1.266) 2.194 4.652 ( 0.412 0.412 -0.412) 0.714 4.661 ( -1.024 -2.041 -3.043) 3.804 4.661 ( 1.009 2.026 3.058) 3.804 4.800 ( -1.691 -1.691 1.691) 2.929 4.970 ( -4.185 -5.536 -1.219) 7.046 4.970 ( -1.483 -0.132 6.887) 7.046 5.990 ( 3.415 2.705 -6.254) 7.621 5.990 ( 4.834 5.544 -1.995) 7.621 6.082 ( 3.722 3.722 -3.722) 6.447 6.618 ( -0.063 -0.343 -1.057) 1.113 6.618 ( 0.497 0.777 0.623) 1.113 6.701 ( 0.097 0.097 -0.097) 0.168 6.924 ( -2.138 -2.507 0.659) 3.360 6.924 ( -1.399 -1.029 2.877) 3.360 7.004 ( 0.694 0.694 -0.694) 1.202 7.416 ( 1.845 1.698 -2.436) 3.496 7.416 ( 2.141 2.288 -1.550) 3.496 7.508 ( 2.100 2.100 -2.100) 3.637 7.661 ( -0.903 -1.728 -2.398) 3.091 7.661 ( 0.747 1.573 2.554) 3.091 7.842 ( 0.190 -0.673 -3.643) 3.710 7.842 ( 1.917 2.780 1.536) 3.710 7.880 ( 1.244 1.244 -1.244) 2.155 7.893 ( -0.199 -0.199 0.199) 0.344 8.210 ( -4.815 -5.746 1.095) 7.576 8.210 ( -2.955 -2.025 6.676) 7.576 8.298 ( -1.383 -1.383 1.383) 2.396 8.382 ( -3.180 -4.239 -1.055) 5.403 8.382 ( -1.063 -0.004 5.297) 5.403 8.423 ( -1.983 -1.983 1.983) 3.435 8.558 ( 0.381 0.117 -1.438) 1.492 8.558 ( 0.909 1.174 0.148) 1.492 9.202 ( 5.925 5.925 -5.925) 10.262======================= Grid point 164 (27/35) =======================q-point: ( 0.25 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.852 ( -0.000 -0.000 -0.000) 0.000 2.852 ( -0.000 -0.000 -0.000) 0.000 3.022 ( -0.118 -0.118 -0.118) 0.205 3.022 ( -0.116 -0.116 -0.116) 0.201 3.022 ( 0.234 0.234 0.234) 0.406 3.508 ( -3.515 -3.515 -3.515) 6.087 3.508 ( 1.740 1.740 1.740) 3.015 3.508 ( 1.774 1.774 1.774) 3.073 3.896 ( -0.335 -0.335 -0.335) 0.580 3.896 ( 0.166 0.166 0.166) 0.287 3.896 ( 0.169 0.169 0.169) 0.293 4.047 ( 0.000 0.000 0.000) 0.000 4.320 ( -2.392 -2.392 -2.392) 4.143 4.320 ( -2.347 -2.347 -2.347) 4.065 4.320 ( 4.739 4.739 4.739) 8.208 4.524 ( -0.000 -0.000 -0.000) 0.000 4.654 ( -0.000 -0.000 -0.000) 0.000 4.654 ( -0.000 -0.000 -0.000) 0.000 4.987 ( -1.006 -1.006 -1.006) 1.742 4.987 ( 0.498 0.498 0.498) 0.863 4.987 ( 0.508 0.508 0.508) 0.879 5.835 ( -0.101 -0.101 -0.101) 0.176 5.835 ( -0.099 -0.099 -0.099) 0.172 5.835 ( 0.201 0.201 0.201) 0.348 6.661 ( -0.040 -0.040 -0.040) 0.069 6.661 ( -0.039 -0.039 -0.039) 0.068 6.661 ( 0.079 0.079 0.079) 0.138 6.976 ( -0.164 -0.164 -0.164) 0.283 6.976 ( -0.160 -0.160 -0.160) 0.278 6.976 ( 0.324 0.324 0.324) 0.561 7.355 ( -0.284 -0.284 -0.284) 0.492 7.355 ( -0.279 -0.279 -0.279) 0.483 7.355 ( 0.563 0.563 0.563) 0.975 7.642 ( -0.000 -0.000 -0.000) 0.000 7.642 ( -0.000 -0.000 -0.000) 0.000 7.791 ( -0.105 -0.105 -0.105) 0.182 7.791 ( 0.052 0.052 0.052) 0.090 7.791 ( 0.053 0.053 0.053) 0.092 7.945 ( -0.000 -0.000 -0.000) 0.000 8.465 ( -0.215 -0.215 -0.215) 0.373 8.465 ( -0.211 -0.211 -0.211) 0.366 8.465 ( 0.426 0.426 0.426) 0.738 8.476 ( -0.000 -0.000 -0.000) 0.000 8.477 ( -0.000 -0.000 -0.000) 0.000 8.477 ( -0.000 -0.000 -0.000) 0.000 8.602 ( -2.618 -2.618 -2.618) 4.534 8.602 ( -2.568 -2.568 -2.568) 4.448 8.602 ( 5.185 5.185 5.185) 8.981======================= Grid point 171 (28/35) =======================q-point: (-0.25 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 95Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.702 ( 25.031 0.000 0.000) 25.031 1.735 ( 25.056 0.000 0.000) 25.056 2.745 ( -13.226 -0.000 -0.000) 13.226 3.077 ( 36.168 0.000 0.000) 36.168 3.177 ( -10.342 -0.000 -0.000) 10.342 3.345 ( -8.069 -0.000 -0.000) 8.069 3.447 ( -10.780 -0.000 -0.000) 10.780 3.810 ( 3.209 0.000 0.000) 3.209 3.891 ( 1.914 0.000 0.000) 1.914 3.948 ( -2.450 -0.000 -0.000) 2.450 4.069 ( -0.953 -0.000 -0.000) 0.953 4.105 ( 8.302 0.000 0.000) 8.302 4.205 ( -4.205 -0.000 -0.000) 4.205 4.318 ( 5.797 0.000 0.000) 5.797 4.352 ( 8.910 0.000 0.000) 8.910 4.564 ( -7.384 -0.000 -0.000) 7.384 4.575 ( -6.097 -0.000 -0.000) 6.097 4.936 ( -3.436 -0.000 -0.000) 3.436 5.023 ( -10.949 -0.000 -0.000) 10.949 5.036 ( -11.904 -0.000 -0.000) 11.904 5.319 ( -11.968 -0.000 -0.000) 11.968 5.813 ( 9.932 0.000 0.000) 9.932 6.026 ( 7.352 0.000 0.000) 7.352 6.041 ( 5.650 0.000 0.000) 5.650 6.397 ( 4.730 0.000 0.000) 4.730 6.552 ( 6.833 0.000 0.000) 6.833 6.734 ( 1.724 0.000 0.000) 1.724 6.967 ( -6.189 -0.000 -0.000) 6.189 7.001 ( -5.566 -0.000 -0.000) 5.566 7.188 ( -4.890 -0.000 -0.000) 4.890 7.366 ( 1.608 0.000 0.000) 1.608 7.385 ( 3.814 0.000 0.000) 3.814 7.463 ( 4.571 0.000 0.000) 4.571 7.548 ( 4.527 0.000 0.000) 4.527 7.579 ( 2.612 0.000 0.000) 2.612 7.797 ( -2.854 -0.000 -0.000) 2.854 7.859 ( 8.452 0.000 0.000) 8.452 8.051 ( -4.916 -0.000 -0.000) 4.916 8.112 ( -6.234 -0.000 -0.000) 6.234 8.120 ( -0.494 -0.000 -0.000) 0.494 8.249 ( 0.528 0.000 0.000) 0.528 8.252 ( -6.734 -0.000 -0.000) 6.734 8.310 ( -3.331 -0.000 -0.000) 3.331 8.320 ( -5.394 -0.000 -0.000) 5.394 8.496 ( 1.477 0.000 0.000) 1.477 8.535 ( 3.875 0.000 0.000) 3.875 8.614 ( -4.090 -0.000 -0.000) 4.090 9.124 ( 10.730 0.000 0.000) 10.730======================= Grid point 180 (29/35) =======================q-point: (-0.38 0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.073 ( 18.603 -5.012 0.000) 19.266 2.169 ( 17.706 -13.036 0.000) 21.988 2.580 ( -10.576 -1.395 -0.000) 10.668 3.045 ( -8.073 -1.968 -0.000) 8.309 3.111 ( -10.661 9.644 -0.000) 14.376 3.272 ( -9.748 1.734 -0.000) 9.901 3.556 ( 15.638 -7.081 0.000) 17.167 3.852 ( -0.084 1.499 -0.000) 1.502 3.909 ( 3.770 -1.105 0.000) 3.929 3.939 ( -1.010 -4.135 0.000) 4.257 4.062 ( -0.554 6.299 -0.000) 6.323 4.064 ( 1.909 3.190 -0.000) 3.718 4.289 ( 2.694 -6.630 0.000) 7.157 4.384 ( 4.108 7.634 -0.000) 8.669 4.405 ( 2.887 2.697 0.000) 3.950 4.540 ( 3.394 -5.978 0.000) 6.874 4.585 ( 1.062 -4.873 0.000) 4.987 4.824 ( -5.908 5.749 -0.000) 8.244 4.865 ( -10.550 -0.351 -0.000) 10.556 4.872 ( -7.485 1.771 -0.000) 7.692 5.156 ( -11.122 -1.813 -0.000) 11.268 5.951 ( 9.828 1.780 0.000) 9.988 6.093 ( 5.060 3.585 0.000) 6.201 6.112 ( 5.659 1.702 0.000) 5.909 6.494 ( 4.988 -3.152 0.000) 5.901 6.630 ( 3.659 0.711 0.000) 3.728 6.749 ( 1.361 2.459 -0.000) 2.810 6.899 ( -3.935 -2.833 -0.000) 4.849 6.909 ( -6.092 -0.191 -0.000) 6.095 7.101 ( -4.485 1.957 -0.000) 4.893 7.407 ( 3.714 0.002 0.000) 3.714 7.463 ( 4.264 -2.035 0.000) 4.724 7.481 ( 3.674 4.702 -0.000) 5.967 7.600 ( 3.480 2.582 0.000) 4.334 7.676 ( 4.292 -6.024 0.000) 7.396 7.753 ( -3.171 -0.292 -0.000) 3.185 7.927 ( -0.245 4.294 -0.000) 4.301 7.995 ( -1.549 0.628 -0.000) 1.671 8.023 ( -0.439 -0.650 0.000) 0.785 8.090 ( -5.674 4.945 -0.000) 7.527 8.125 ( -0.971 -2.215 0.000) 2.419 8.260 ( -5.456 -2.477 -0.000) 5.992 8.268 ( 0.032 -1.336 0.000) 1.336 8.359 ( -2.805 -8.369 0.000) 8.827 8.509 ( -1.966 1.617 -0.000) 2.545 8.534 ( -2.363 0.451 -0.000) 2.405 8.575 ( 1.850 0.300 0.000) 1.874 9.249 ( 8.927 3.016 0.000) 9.423======================= Grid point 181 (30/35) =======================q-point: (-0.25 0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.105 ( 18.803 0.000 4.983) 19.452 2.155 ( 17.967 0.000 15.306) 23.602 2.563 ( -10.970 -0.000 -0.408) 10.978 2.985 ( -9.931 -0.000 -5.799) 11.500 3.174 ( -8.494 -0.000 -3.074) 9.033 3.299 ( -13.179 -0.000 1.597) 13.275 3.516 ( 18.029 0.000 3.332) 18.334 3.880 ( 5.317 0.000 -1.041) 5.418 3.890 ( -3.652 -0.000 1.787) 4.066 3.893 ( 1.352 0.000 -1.319) 1.888 4.063 ( 2.791 0.000 -3.007) 4.103 4.147 ( -3.767 -0.000 1.315) 3.990 4.233 ( 6.212 0.000 0.745) 6.256 4.438 ( 9.372 0.000 0.391) 9.381 4.459 ( 0.584 0.000 -0.447) 0.735 4.502 ( -2.941 -0.000 -2.190) 3.667 4.514 ( 1.903 -0.000 3.579) 4.053 4.772 ( -5.086 0.000 -5.494) 7.487 4.875 ( -10.427 -0.000 0.801) 10.458 4.987 ( -6.347 -0.000 6.344) 8.974 5.104 ( -11.570 -0.000 -4.173) 12.299 5.951 ( 9.872 0.000 -1.726) 10.022 6.094 ( 5.861 0.000 -4.035) 7.115 6.112 ( 4.788 0.000 -1.237) 4.945 6.488 ( 4.949 0.000 2.456) 5.525 6.635 ( 3.527 0.000 -0.256) 3.536 6.756 ( 2.105 0.000 -1.888) 2.828 6.883 ( -5.664 -0.000 1.212) 5.793 6.922 ( -5.061 -0.000 1.613) 5.312 7.100 ( -4.390 -0.000 -2.052) 4.846 7.407 ( 3.549 0.000 -0.175) 3.554 7.441 ( 3.828 0.000 -0.671) 3.886 7.533 ( 5.249 0.000 -0.695) 5.295 7.597 ( 3.241 0.000 -2.332) 3.993 7.640 ( 1.869 -0.000 3.217) 3.721 7.765 ( -2.009 -0.000 1.728) 2.650 7.910 ( 3.181 0.000 -5.021) 5.944 7.941 ( -2.513 0.000 -3.134) 4.017 8.091 ( -4.728 -0.000 4.996) 6.878 8.110 ( -5.262 -0.000 -3.996) 6.608 8.177 ( -1.588 -0.000 6.304) 6.501 8.230 ( -0.784 -0.000 -0.772) 1.100 8.264 ( -2.888 -0.000 0.013) 2.888 8.298 ( -1.419 -0.000 3.611) 3.880 8.529 ( 1.729 0.000 0.368) 1.768 8.540 ( -6.620 -0.000 0.822) 6.671 8.574 ( 1.788 0.000 -0.338) 1.819 9.249 ( 8.961 0.000 -3.056) 9.468======================= Grid point 187 (31/35) =======================q-point: (-0.50 0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.335 ( 2.808 -2.915 0.000) 4.047 2.445 ( -3.277 2.468 -0.000) 4.103 2.512 ( -6.413 -8.840 0.000) 10.921 2.807 ( 0.991 8.709 -0.000) 8.765 3.041 ( 0.345 -5.513 0.000) 5.523 3.177 ( -6.641 -7.679 0.000) 10.152 3.697 ( -0.502 2.914 -0.000) 2.957 3.844 ( -0.068 -3.024 0.000) 3.025 3.916 ( -5.359 -0.961 -0.000) 5.445 3.963 ( 0.958 3.925 -0.000) 4.040 4.041 ( 3.796 1.395 0.000) 4.044 4.108 ( 7.124 1.060 0.000) 7.202 4.316 ( 2.066 6.988 -0.000) 7.287 4.399 ( 3.055 -0.960 0.000) 3.203 4.403 ( 1.393 -4.385 0.000) 4.601 4.599 ( -0.892 9.336 -0.000) 9.378 4.630 ( -2.281 2.235 -0.000) 3.193 4.749 ( -4.047 2.123 -0.000) 4.571 4.772 ( -4.907 -6.709 0.000) 8.312 4.817 ( 7.493 -9.221 0.000) 11.881 5.053 ( -9.421 -4.785 -0.000) 10.566 6.023 ( 6.321 6.209 0.000) 8.861 6.096 ( 5.184 5.103 0.000) 7.274 6.140 ( 3.341 3.477 -0.000) 4.822 6.600 ( -2.401 4.306 -0.000) 4.930 6.613 ( 4.005 -2.379 0.000) 4.658 6.735 ( 1.934 0.876 0.000) 2.124 6.854 ( -4.022 -3.046 -0.000) 5.045 6.918 ( -2.703 -2.985 0.000) 4.027 7.034 ( -0.000 0.023 -0.000) 0.023 7.453 ( 1.783 4.445 -0.000) 4.789 7.455 ( 3.252 1.545 0.000) 3.601 7.555 ( 4.395 -1.142 0.000) 4.541 7.588 ( 1.978 4.507 -0.000) 4.922 7.710 ( -3.325 0.202 -0.000) 3.331 7.810 ( -4.005 2.708 -0.000) 4.835 7.827 ( 4.999 -3.968 0.000) 6.382 7.946 ( -3.423 2.806 -0.000) 4.426 8.002 ( 2.342 -1.385 0.000) 2.721 8.081 ( -0.232 -2.686 0.000) 2.696 8.157 ( -0.597 -3.658 0.000) 3.706 8.237 ( -2.884 -3.082 0.000) 4.221 8.274 ( -1.529 -0.243 -0.000) 1.548 8.383 ( -7.520 1.824 -0.000) 7.738 8.449 ( -1.804 -8.194 0.000) 8.390 8.543 ( 1.680 1.289 0.000) 2.118 8.584 ( 0.342 0.463 -0.000) 0.576 9.293 ( 6.202 6.222 -0.000) 8.785======================= Grid point 189 (32/35) =======================q-point: (-0.38 0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.344 ( 5.243 -2.817 8.004) 9.975 2.375 ( 2.168 -7.197 3.370) 8.238 2.491 ( -3.761 -6.573 5.540) 9.383 2.920 ( -0.057 -2.564 -6.540) 7.025 2.990 ( -5.044 8.483 2.060) 10.082 3.100 ( -8.167 3.020 -4.249) 9.689 3.707 ( 4.168 -2.978 1.552) 5.352 3.839 ( -2.398 -0.510 3.359) 4.159 3.880 ( -4.969 -2.734 -0.165) 5.674 3.986 ( 5.338 0.678 -2.200) 5.813 4.042 ( 1.191 4.417 -2.859) 5.395 4.166 ( 6.074 -1.094 3.094) 6.903 4.326 ( 3.406 -1.522 -2.094) 4.278 4.384 ( -1.584 5.945 -1.867) 6.430 4.428 ( -1.276 0.981 0.847) 1.819 4.613 ( 3.530 -4.791 -0.762) 6.000 4.647 ( 4.473 -3.670 -0.876) 5.852 4.689 ( -2.023 3.401 0.318) 3.971 4.753 ( -3.363 -1.927 1.520) 4.163 4.877 ( -4.860 3.394 6.660) 8.916 4.960 ( -10.080 -2.744 -3.885) 11.146 6.073 ( 8.338 2.329 -2.290) 8.954 6.133 ( 3.599 4.016 -3.852) 6.627 6.168 ( 4.206 1.877 -2.058) 5.045 6.582 ( 5.024 -2.185 1.508) 5.683 6.654 ( 0.468 1.974 -1.350) 2.437 6.730 ( -2.251 2.181 -1.765) 3.597 6.849 ( -2.688 -2.981 2.112) 4.536 6.875 ( -2.545 -1.832 2.348) 3.917 7.038 ( -1.856 1.254 -1.261) 2.570 7.465 ( 4.692 1.172 -1.235) 4.992 7.489 ( 3.207 1.912 -2.853) 4.699 7.559 ( 3.585 2.535 0.308) 4.402 7.634 ( 1.384 0.314 -0.461) 1.492 7.682 ( -1.383 -1.106 -1.238) 2.161 7.780 ( 3.361 -3.835 3.082) 5.958 7.879 ( -2.790 3.325 1.558) 4.612 7.925 ( -2.855 -0.764 -5.742) 6.458 7.978 ( -0.793 4.531 -2.075) 5.046 8.082 ( -1.260 -2.566 3.409) 4.449 8.143 ( -4.818 -1.637 2.038) 5.482 8.246 ( 2.157 -0.962 4.177) 4.799 8.283 ( -0.864 -1.539 2.151) 2.782 8.317 ( -1.476 -6.544 -0.418) 6.722 8.417 ( -7.902 1.624 0.763) 8.104 8.558 ( 1.791 -0.047 0.248) 1.809 8.584 ( 0.188 0.577 -0.695) 0.923 9.339 ( 6.403 3.230 -3.236) 7.868======================= Grid point 258 (33/35) =======================q-point: (-0.38 0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 94Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.249 ( 8.463 0.000 0.000) 8.463 2.281 ( 8.268 0.000 0.000) 8.268 2.414 ( -8.488 -0.000 -0.000) 8.488 2.952 ( -0.582 -0.000 -0.000) 0.582 3.045 ( -6.505 -0.000 -0.000) 6.505 3.170 ( -7.194 -0.000 -0.000) 7.194 3.663 ( 6.412 0.000 0.000) 6.412 3.808 ( -3.687 -0.000 -0.000) 3.687 3.858 ( -5.054 -0.000 -0.000) 5.054 4.021 ( 8.524 0.000 0.000) 8.524 4.103 ( 0.516 0.000 0.000) 0.516 4.128 ( 1.923 0.000 0.000) 1.923 4.297 ( 4.399 0.000 0.000) 4.399 4.428 ( -3.175 -0.000 -0.000) 3.175 4.479 ( -3.413 -0.000 -0.000) 3.413 4.562 ( 5.070 0.000 0.000) 5.070 4.602 ( 11.804 0.000 0.000) 11.804 4.727 ( -7.429 -0.000 -0.000) 7.429 4.736 ( -7.294 -0.000 -0.000) 7.294 4.843 ( -2.479 -0.000 -0.000) 2.479 4.978 ( -10.240 -0.000 -0.000) 10.240 6.110 ( 9.150 0.000 0.000) 9.150 6.190 ( 4.283 0.000 0.000) 4.283 6.202 ( 4.216 0.000 0.000) 4.216 6.548 ( 5.585 0.000 0.000) 5.585 6.691 ( 3.041 0.000 0.000) 3.041 6.787 ( -5.287 -0.000 -0.000) 5.287 6.807 ( 1.037 0.000 0.000) 1.037 6.810 ( -6.314 -0.000 -0.000) 6.314 7.059 ( -2.728 -0.000 -0.000) 2.728 7.484 ( 6.080 0.000 0.000) 6.080 7.515 ( 4.874 0.000 0.000) 4.874 7.608 ( 4.156 0.000 0.000) 4.156 7.642 ( 1.737 0.000 0.000) 1.737 7.684 ( 4.211 0.000 0.000) 4.211 7.699 ( -3.503 -0.000 -0.000) 3.503 7.908 ( -7.180 -0.000 -0.000) 7.180 7.968 ( -6.082 -0.000 -0.000) 6.082 7.997 ( 1.315 0.000 0.000) 1.315 8.087 ( 0.086 0.000 0.000) 0.086 8.093 ( -0.635 -0.000 -0.000) 0.635 8.213 ( -1.078 -0.000 -0.000) 1.078 8.241 ( -1.320 -0.000 -0.000) 1.320 8.262 ( 0.122 0.000 0.000) 0.122 8.425 ( -8.169 -0.000 -0.000) 8.169 8.555 ( 2.012 0.000 0.000) 2.012 8.593 ( 0.303 0.000 0.000) 0.303 9.388 ( 6.585 0.000 0.000) 6.585======================= Grid point 267 (34/35) =======================q-point: (-0.50 0.50 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.308 ( -0.333 -2.450 0.000) 2.473 2.340 ( -4.796 -3.034 -0.000) 5.675 2.362 ( -4.490 -4.112 -0.000) 6.088 2.967 ( 3.763 6.812 -0.000) 7.782 3.027 ( 4.533 -1.944 0.000) 4.933 3.065 ( -2.679 0.628 -0.000) 2.751 3.726 ( 0.248 1.247 -0.000) 1.272 3.781 ( -0.778 -3.824 0.000) 3.902 3.801 ( -4.855 -2.593 -0.000) 5.504 4.068 ( 3.815 4.740 -0.000) 6.084 4.120 ( 3.159 1.360 0.000) 3.439 4.164 ( -0.291 0.601 -0.000) 0.667 4.367 ( 0.877 -1.679 0.000) 1.894 4.388 ( -2.898 2.045 -0.000) 3.547 4.401 ( 0.545 -2.681 0.000) 2.736 4.634 ( -1.457 1.895 -0.000) 2.390 4.652 ( -0.025 -3.506 0.000) 3.506 4.661 ( -1.419 0.054 -0.000) 1.420 4.764 ( -2.117 5.453 -0.000) 5.849 4.803 ( 6.593 -6.306 0.000) 9.123 4.869 ( -6.646 -1.960 -0.000) 6.929 6.191 ( 4.575 4.658 -0.000) 6.529 6.219 ( 3.363 2.659 0.000) 4.287 6.228 ( 2.038 2.652 -0.000) 3.345 6.642 ( 0.527 3.303 -0.000) 3.345 6.656 ( 3.514 0.323 0.000) 3.529 6.751 ( -3.544 -2.586 -0.000) 4.387 6.756 ( 0.139 -0.327 0.000) 0.355 6.823 ( -3.408 -3.484 0.000) 4.874 7.036 ( 0.136 0.136 -0.000) 0.192 7.549 ( 4.616 3.206 0.000) 5.620 7.568 ( 1.979 6.867 -0.000) 7.146 7.607 ( 5.132 -1.611 0.000) 5.379 7.655 ( 0.242 2.303 -0.000) 2.316 7.665 ( -1.679 -0.854 -0.000) 1.884 7.779 ( -5.286 2.651 -0.000) 5.914 7.818 ( 4.035 -7.446 0.000) 8.469 7.880 ( -7.075 -2.701 -0.000) 7.573 8.034 ( 3.780 0.337 0.000) 3.795 8.048 ( -1.060 3.241 -0.000) 3.410 8.105 ( -0.344 -1.946 0.000) 1.976 8.215 ( 1.355 -0.614 0.000) 1.488 8.261 ( -0.718 0.357 -0.000) 0.802 8.292 ( -7.320 1.003 -0.000) 7.389 8.308 ( -0.842 -7.968 0.000) 8.012 8.577 ( 0.818 0.748 0.000) 1.108 8.589 ( -0.030 0.029 -0.000) 0.042 9.437 ( 3.410 3.410 -0.000) 4.822======================= Grid point 348 (35/35) =======================q-point: (-0.50 -0.50 0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 23Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.283 ( -0.000 -0.000 0.000) 0.000 2.283 ( -0.000 -0.000 0.000) 0.000 2.283 ( -0.000 -0.000 0.000) 0.000 3.059 ( 0.000 0.000 0.000) 0.000 3.059 ( -0.000 -0.000 0.000) 0.000 3.059 ( -0.000 0.000 0.000) 0.000 3.738 ( -0.000 -0.000 0.000) 0.000 3.738 ( -0.000 -0.000 0.000) 0.000 3.738 ( -0.000 -0.000 0.000) 0.000 4.159 ( -0.000 -0.000 0.000) 0.000 4.159 ( -0.000 -0.000 0.000) 0.000 4.159 ( -0.000 -0.000 0.000) 0.000 4.361 ( -0.000 -0.000 0.000) 0.000 4.361 ( -0.000 -0.000 0.000) 0.000 4.361 ( -0.000 -0.000 0.000) 0.000 4.638 ( -0.000 -0.000 0.000) 0.000 4.638 ( -0.000 -0.000 0.000) 0.000 4.638 ( -0.000 -0.000 0.000) 0.000 4.781 ( -0.000 -0.000 0.000) 0.000 4.781 ( -0.000 -0.000 0.000) 0.000 4.848 ( -0.000 -0.000 0.000) 0.000 6.265 ( -0.000 -0.000 0.000) 0.000 6.265 ( -0.000 -0.000 0.000) 0.000 6.265 ( -0.000 -0.000 0.000) 0.000 6.700 ( 0.000 -0.000 0.000) 0.000 6.700 ( -0.000 -0.000 0.000) 0.000 6.700 ( -0.000 -0.000 0.000) 0.000 6.741 ( 0.000 0.000 -0.000) 0.000 6.741 ( -0.000 -0.000 0.000) 0.000 7.039 ( -0.000 -0.000 0.000) 0.000 7.633 ( -0.000 -0.000 0.000) 0.000 7.633 ( -0.000 -0.000 0.000) 0.000 7.672 ( 0.000 0.000 -0.000) 0.000 7.672 ( -0.000 -0.000 0.000) 0.000 7.672 ( -0.000 -0.000 0.000) 0.000 7.753 ( 0.000 0.000 0.000) 0.000 7.753 ( -0.000 0.000 0.000) 0.000 7.753 ( -0.000 -0.000 0.000) 0.000 8.089 ( 0.000 0.000 -0.000) 0.000 8.089 ( -0.000 0.000 0.000) 0.000 8.089 ( -0.000 0.000 0.000) 0.000 8.223 ( 0.000 -0.000 0.000) 0.000 8.223 ( 0.000 -0.000 0.000) 0.000 8.223 ( -0.000 -0.000 0.000) 0.000 8.262 ( -0.000 -0.000 0.000) 0.000 8.588 ( -0.000 -0.000 0.000) 0.000 8.588 ( -0.000 -0.000 0.000) 0.000 9.488 ( -0.000 -0.000 0.000) 0.000=================== 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 3/24576 10.0 19966.166 19966.166 19966.166 -0.000 0.000 0.000 3/24576 20.0 5193.548 5193.548 5193.548 -0.000 -0.000 0.000 3/24576 30.0 1644.005 1644.005 1644.005 -0.000 -0.000 0.000 3/24576 40.0 725.685 725.685 725.685 -0.000 -0.000 0.000 3/24576 50.0 393.835 393.835 393.835 -0.000 -0.000 0.000 3/24576 60.0 247.022 247.022 247.022 -0.000 -0.000 0.000 3/24576 70.0 171.863 171.863 171.863 -0.000 -0.000 0.000 3/24576 80.0 128.830 128.830 128.830 -0.000 -0.000 0.000 3/24576 90.0 101.951 101.951 101.951 -0.000 -0.000 0.000 3/24576 100.0 83.974 83.974 83.974 -0.000 -0.000 0.000 3/24576 110.0 71.277 71.277 71.277 -0.000 -0.000 0.000 3/24576 120.0 61.908 61.908 61.908 -0.000 -0.000 0.000 3/24576 130.0 54.743 54.743 54.743 -0.000 -0.000 0.000 3/24576 140.0 49.101 49.101 49.101 -0.000 -0.000 0.000 3/24576 150.0 44.548 44.548 44.548 -0.000 -0.000 0.000 3/24576 160.0 40.798 40.798 40.798 -0.000 -0.000 0.000 3/24576 170.0 37.655 37.655 37.655 -0.000 -0.000 0.000 3/24576 180.0 34.983 34.983 34.983 -0.000 -0.000 0.000 3/24576 190.0 32.682 32.682 32.682 -0.000 -0.000 0.000 3/24576 200.0 30.679 30.679 30.679 -0.000 -0.000 0.000 3/24576 210.0 28.918 28.918 28.918 -0.000 -0.000 0.000 3/24576 220.0 27.358 27.358 27.358 -0.000 -0.000 0.000 3/24576 230.0 25.964 25.964 25.964 -0.000 -0.000 0.000 3/24576 240.0 24.712 24.712 24.712 -0.000 -0.000 0.000 3/24576 250.0 23.581 23.581 23.581 -0.000 -0.000 0.000 3/24576 260.0 22.552 22.552 22.552 -0.000 -0.000 0.000 3/24576 270.0 21.613 21.613 21.613 -0.000 -0.000 0.000 3/24576 280.0 20.752 20.752 20.752 -0.000 -0.000 0.000 3/24576 290.0 19.960 19.960 19.960 -0.000 -0.000 0.000 3/24576 300.0 19.228 19.228 19.228 -0.000 -0.000 0.000 3/24576 310.0 18.549 18.549 18.549 -0.000 -0.000 0.000 3/24576 320.0 17.918 17.918 17.918 -0.000 -0.000 0.000 3/24576 330.0 17.331 17.331 17.331 -0.000 -0.000 0.000 3/24576 340.0 16.781 16.781 16.781 -0.000 -0.000 0.000 3/24576 350.0 16.267 16.267 16.267 -0.000 -0.000 0.000 3/24576 360.0 15.783 15.783 15.783 -0.000 -0.000 0.000 3/24576 370.0 15.329 15.329 15.329 -0.000 -0.000 0.000 3/24576 380.0 14.901 14.901 14.901 -0.000 -0.000 0.000 3/24576 390.0 14.496 14.496 14.496 -0.000 -0.000 0.000 3/24576 400.0 14.113 14.113 14.113 -0.000 -0.000 0.000 3/24576 410.0 13.751 13.751 13.751 -0.000 -0.000 0.000 3/24576 420.0 13.407 13.407 13.407 -0.000 -0.000 0.000 3/24576 430.0 13.080 13.080 13.080 -0.000 -0.000 0.000 3/24576 440.0 12.769 12.769 12.769 -0.000 -0.000 0.000 3/24576 450.0 12.473 12.473 12.473 -0.000 -0.000 0.000 3/24576 460.0 12.191 12.191 12.191 -0.000 -0.000 0.000 3/24576 470.0 11.921 11.921 11.921 -0.000 -0.000 0.000 3/24576 480.0 11.663 11.663 11.663 -0.000 -0.000 0.000 3/24576 490.0 11.416 11.416 11.416 -0.000 -0.000 0.000 3/24576 500.0 11.180 11.180 11.180 -0.000 -0.000 0.000 3/24576 510.0 10.953 10.953 10.953 -0.000 -0.000 0.000 3/24576 520.0 10.736 10.736 10.736 -0.000 -0.000 0.000 3/24576 530.0 10.527 10.527 10.527 -0.000 -0.000 0.000 3/24576 540.0 10.326 10.326 10.326 -0.000 -0.000 0.000 3/24576 550.0 10.133 10.133 10.133 -0.000 -0.000 0.000 3/24576 560.0 9.947 9.947 9.947 -0.000 -0.000 0.000 3/24576 570.0 9.767 9.767 9.767 -0.000 -0.000 0.000 3/24576 580.0 9.595 9.595 9.595 -0.000 -0.000 0.000 3/24576 590.0 9.428 9.428 9.428 -0.000 -0.000 0.000 3/24576 600.0 9.267 9.267 9.267 -0.000 -0.000 0.000 3/24576 610.0 9.112 9.112 9.112 -0.000 -0.000 0.000 3/24576 620.0 8.961 8.961 8.961 -0.000 -0.000 0.000 3/24576 630.0 8.816 8.816 8.816 -0.000 -0.000 0.000 3/24576 640.0 8.675 8.675 8.675 -0.000 -0.000 0.000 3/24576 650.0 8.539 8.539 8.539 -0.000 -0.000 0.000 3/24576 660.0 8.407 8.407 8.407 -0.000 -0.000 0.000 3/24576 670.0 8.279 8.279 8.279 -0.000 -0.000 0.000 3/24576 680.0 8.155 8.155 8.155 -0.000 -0.000 0.000 3/24576 690.0 8.035 8.035 8.035 -0.000 -0.000 0.000 3/24576 700.0 7.918 7.918 7.918 -0.000 -0.000 0.000 3/24576 710.0 7.805 7.805 7.805 -0.000 -0.000 0.000 3/24576 720.0 7.694 7.694 7.694 -0.000 -0.000 0.000 3/24576 730.0 7.587 7.587 7.587 -0.000 -0.000 0.000 3/24576 740.0 7.483 7.483 7.483 -0.000 -0.000 0.000 3/24576 750.0 7.382 7.382 7.382 -0.000 -0.000 0.000 3/24576 760.0 7.283 7.283 7.283 -0.000 -0.000 0.000 3/24576 770.0 7.187 7.187 7.187 -0.000 -0.000 0.000 3/24576 780.0 7.094 7.094 7.094 -0.000 -0.000 0.000 3/24576 790.0 7.003 7.003 7.003 -0.000 -0.000 0.000 3/24576 800.0 6.914 6.914 6.914 -0.000 -0.000 0.000 3/24576 810.0 6.828 6.828 6.828 -0.000 -0.000 0.000 3/24576 820.0 6.743 6.743 6.743 -0.000 -0.000 0.000 3/24576 830.0 6.661 6.661 6.661 -0.000 -0.000 0.000 3/24576 840.0 6.581 6.581 6.581 -0.000 -0.000 0.000 3/24576 850.0 6.503 6.503 6.503 -0.000 -0.000 0.000 3/24576 860.0 6.426 6.426 6.426 -0.000 -0.000 0.000 3/24576 870.0 6.351 6.351 6.351 -0.000 -0.000 0.000 3/24576 880.0 6.279 6.279 6.279 -0.000 -0.000 0.000 3/24576 890.0 6.207 6.207 6.207 -0.000 -0.000 0.000 3/24576 900.0 6.138 6.138 6.138 -0.000 -0.000 0.000 3/24576 910.0 6.069 6.069 6.069 -0.000 -0.000 0.000 3/24576 920.0 6.003 6.003 6.003 -0.000 -0.000 0.000 3/24576 930.0 5.938 5.938 5.938 -0.000 -0.000 0.000 3/24576 940.0 5.874 5.874 5.874 -0.000 -0.000 0.000 3/24576 950.0 5.811 5.811 5.811 -0.000 -0.000 0.000 3/24576 960.0 5.750 5.750 5.750 -0.000 -0.000 0.000 3/24576 970.0 5.691 5.691 5.691 -0.000 -0.000 0.000 3/24576 980.0 5.632 5.632 5.632 -0.000 -0.000 0.000 3/24576 990.0 5.575 5.575 5.575 -0.000 -0.000 0.000 3/24576 1000.0 5.518 5.518 5.518 -0.000 -0.000 0.000 3/24576Thermal conductivity related properties were written into "kappa-m888.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 10:03:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|