# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/8023a646-3e52-4218-978a-bd1a961e105e/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 Cl2O / I4_1/amd (141) / materials id 29537](https://mdr.nims.go.jp/datasets/e0305638-6fc3-4992-a65b-7aa9e5e116c0) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 08:13:49]-------------------------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: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I4_1/amd (141)Number of symmetry operations in supercell: 128------------------------------ primitive cell ------------------------------Lattice vectors: a -3.706661010000000 3.706661010000000 4.464213125000000 b 3.706661010000000 -3.706661010000000 4.464213125000000 c 3.706661010000000 3.706661010000000 -4.464213125000000Atomic positions (fractional): *1 O 0.03127655828342 0.53127655828342 0.50000000000000 15.999 2 O 0.28127655828342 0.28127655828342 0.00000000000000 15.999 3 O 0.71872344171658 0.71872344171658 0.00000000000000 15.999 4 O 0.46872344171658 0.96872344171658 0.50000000000000 15.999 *5 Cl 0.11941796782946 0.42484409672089 0.69457387110857 35.453 6 Cl 0.17484409672089 0.36941796782946 0.19457387110857 35.453 7 Cl 0.17484409672089 0.98027022561232 0.80542612889143 35.453 8 Cl 0.01972977438768 0.82515590327911 0.19457387110857 35.453 9 Cl 0.63058203217054 0.82515590327911 0.80542612889143 35.453 10 Cl 0.73027022561232 0.42484409672089 0.30542612889143 35.453 11 Cl 0.57515590327911 0.26972977438768 0.69457387110857 35.453 12 Cl 0.57515590327911 0.88058203217054 0.30542612889143 35.453-------------------------------- unit cell ---------------------------------Lattice vectors: a 7.413322020000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.413322020000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.928426249999999Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.53127655828342 15.999 > 1 2 O 0.00000000000000 0.00000000000000 0.28127655828342 15.999 > 2 3 O 0.00000000000000 0.00000000000000 0.71872344171658 15.999 > 3 4 O 0.00000000000000 0.50000000000000 0.96872344171658 15.999 > 4 5 O 0.50000000000000 0.00000000000000 0.03127655828342 15.999 > 1 6 O 0.50000000000000 0.50000000000000 0.78127655828342 15.999 > 2 7 O 0.50000000000000 0.50000000000000 0.21872344171658 15.999 > 3 8 O 0.50000000000000 0.00000000000000 0.46872344171658 15.999 > 4 *9 Cl 0.50000000000000 0.19457387110857 0.92484409672089 35.453 > 5 10 Cl 0.69457387110857 0.50000000000000 0.67484409672089 35.453 > 6 11 Cl 0.30542612889143 0.50000000000000 0.67484409672089 35.453 > 7 12 Cl 0.00000000000000 0.19457387110857 0.82515590327911 35.453 > 8 13 Cl 0.00000000000000 0.80542612889143 0.82515590327911 35.453 > 9 14 Cl 0.00000000000000 0.30542612889143 0.42484409672089 35.453 > 10 15 Cl 0.19457387110857 0.50000000000000 0.07515590327911 35.453 > 11 16 Cl 0.30542612889143 0.00000000000000 0.57515590327911 35.453 > 12 17 Cl 0.00000000000000 0.69457387110857 0.42484409672089 35.453 > 5 18 Cl 0.19457387110857 0.00000000000000 0.17484409672089 35.453 > 6 19 Cl 0.80542612889143 0.00000000000000 0.17484409672089 35.453 > 7 20 Cl 0.50000000000000 0.69457387110857 0.32515590327911 35.453 > 8 21 Cl 0.50000000000000 0.30542612889143 0.32515590327911 35.453 > 9 22 Cl 0.50000000000000 0.80542612889143 0.92484409672089 35.453 > 10 23 Cl 0.69457387110857 0.00000000000000 0.57515590327911 35.453 > 11 24 Cl 0.80542612889143 0.50000000000000 0.07515590327911 35.453 > 12-------------------------------- super cell --------------------------------Lattice vectors: a 14.826644040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.826644040000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.928426249999999Atomic positions (fractional): *1 O 0.00000000000000 0.25000000000000 0.53127655828342 15.999 > 1 2 O 0.50000000000000 0.25000000000000 0.53127655828342 15.999 > 1 3 O 0.00000000000000 0.75000000000000 0.53127655828342 15.999 > 1 4 O 0.50000000000000 0.75000000000000 0.53127655828342 15.999 > 1 5 O 0.00000000000000 0.00000000000000 0.28127655828342 15.999 > 2 6 O 0.50000000000000 0.00000000000000 0.28127655828342 15.999 > 2 7 O 0.00000000000000 0.50000000000000 0.28127655828342 15.999 > 2 8 O 0.50000000000000 0.50000000000000 0.28127655828342 15.999 > 2 9 O 0.00000000000000 0.00000000000000 0.71872344171658 15.999 > 3 10 O 0.50000000000000 0.00000000000000 0.71872344171658 15.999 > 3 11 O 0.00000000000000 0.50000000000000 0.71872344171658 15.999 > 3 12 O 0.50000000000000 0.50000000000000 0.71872344171658 15.999 > 3 13 O 0.00000000000000 0.25000000000000 0.96872344171658 15.999 > 4 14 O 0.50000000000000 0.25000000000000 0.96872344171658 15.999 > 4 15 O 0.00000000000000 0.75000000000000 0.96872344171658 15.999 > 4 16 O 0.50000000000000 0.75000000000000 0.96872344171658 15.999 > 4 17 O 0.25000000000000 0.00000000000000 0.03127655828342 15.999 > 1 18 O 0.75000000000000 0.00000000000000 0.03127655828342 15.999 > 1 19 O 0.25000000000000 0.50000000000000 0.03127655828342 15.999 > 1 20 O 0.75000000000000 0.50000000000000 0.03127655828342 15.999 > 1 21 O 0.25000000000000 0.25000000000000 0.78127655828342 15.999 > 2 22 O 0.75000000000000 0.25000000000000 0.78127655828342 15.999 > 2 23 O 0.25000000000000 0.75000000000000 0.78127655828342 15.999 > 2 24 O 0.75000000000000 0.75000000000000 0.78127655828342 15.999 > 2 25 O 0.25000000000000 0.25000000000000 0.21872344171658 15.999 > 3 26 O 0.75000000000000 0.25000000000000 0.21872344171658 15.999 > 3 27 O 0.25000000000000 0.75000000000000 0.21872344171658 15.999 > 3 28 O 0.75000000000000 0.75000000000000 0.21872344171658 15.999 > 3 29 O 0.25000000000000 0.00000000000000 0.46872344171658 15.999 > 4 30 O 0.75000000000000 0.00000000000000 0.46872344171658 15.999 > 4 31 O 0.25000000000000 0.50000000000000 0.46872344171658 15.999 > 4 32 O 0.75000000000000 0.50000000000000 0.46872344171658 15.999 > 4 *33 Cl 0.25000000000000 0.09728693555428 0.92484409672089 35.453 > 5 34 Cl 0.75000000000000 0.09728693555428 0.92484409672089 35.453 > 5 35 Cl 0.25000000000000 0.59728693555428 0.92484409672089 35.453 > 5 36 Cl 0.75000000000000 0.59728693555428 0.92484409672089 35.453 > 5 37 Cl 0.34728693555428 0.25000000000000 0.67484409672089 35.453 > 6 38 Cl 0.84728693555428 0.25000000000000 0.67484409672089 35.453 > 6 39 Cl 0.34728693555428 0.75000000000000 0.67484409672089 35.453 > 6 40 Cl 0.84728693555428 0.75000000000000 0.67484409672089 35.453 > 6 41 Cl 0.15271306444572 0.25000000000000 0.67484409672089 35.453 > 7 42 Cl 0.65271306444572 0.25000000000000 0.67484409672089 35.453 > 7 43 Cl 0.15271306444572 0.75000000000000 0.67484409672089 35.453 > 7 44 Cl 0.65271306444572 0.75000000000000 0.67484409672089 35.453 > 7 45 Cl 0.00000000000000 0.09728693555428 0.82515590327911 35.453 > 8 46 Cl 0.50000000000000 0.09728693555428 0.82515590327911 35.453 > 8 47 Cl 0.00000000000000 0.59728693555428 0.82515590327911 35.453 > 8 48 Cl 0.50000000000000 0.59728693555428 0.82515590327911 35.453 > 8 49 Cl 0.00000000000000 0.40271306444572 0.82515590327911 35.453 > 9 50 Cl 0.50000000000000 0.40271306444572 0.82515590327911 35.453 > 9 51 Cl 0.00000000000000 0.90271306444572 0.82515590327911 35.453 > 9 52 Cl 0.50000000000000 0.90271306444572 0.82515590327911 35.453 > 9 53 Cl 0.00000000000000 0.15271306444572 0.42484409672089 35.453 > 10 54 Cl 0.50000000000000 0.15271306444572 0.42484409672089 35.453 > 10 55 Cl 0.00000000000000 0.65271306444572 0.42484409672089 35.453 > 10 56 Cl 0.50000000000000 0.65271306444572 0.42484409672089 35.453 > 10 57 Cl 0.09728693555428 0.25000000000000 0.07515590327911 35.453 > 11 58 Cl 0.59728693555428 0.25000000000000 0.07515590327911 35.453 > 11 59 Cl 0.09728693555428 0.75000000000000 0.07515590327911 35.453 > 11 60 Cl 0.59728693555428 0.75000000000000 0.07515590327911 35.453 > 11 61 Cl 0.15271306444572 0.00000000000000 0.57515590327911 35.453 > 12 62 Cl 0.65271306444572 0.00000000000000 0.57515590327911 35.453 > 12 63 Cl 0.15271306444572 0.50000000000000 0.57515590327911 35.453 > 12 64 Cl 0.65271306444572 0.50000000000000 0.57515590327911 35.453 > 12 65 Cl 0.00000000000000 0.34728693555428 0.42484409672089 35.453 > 5 66 Cl 0.50000000000000 0.34728693555428 0.42484409672089 35.453 > 5 67 Cl 0.00000000000000 0.84728693555428 0.42484409672089 35.453 > 5 68 Cl 0.50000000000000 0.84728693555428 0.42484409672089 35.453 > 5 69 Cl 0.09728693555428 0.00000000000000 0.17484409672089 35.453 > 6 70 Cl 0.59728693555428 0.00000000000000 0.17484409672089 35.453 > 6 71 Cl 0.09728693555428 0.50000000000000 0.17484409672089 35.453 > 6 72 Cl 0.59728693555428 0.50000000000000 0.17484409672089 35.453 > 6 73 Cl 0.40271306444572 0.00000000000000 0.17484409672089 35.453 > 7 74 Cl 0.90271306444572 0.00000000000000 0.17484409672089 35.453 > 7 75 Cl 0.40271306444572 0.50000000000000 0.17484409672089 35.453 > 7 76 Cl 0.90271306444572 0.50000000000000 0.17484409672089 35.453 > 7 77 Cl 0.25000000000000 0.34728693555428 0.32515590327911 35.453 > 8 78 Cl 0.75000000000000 0.34728693555428 0.32515590327911 35.453 > 8 79 Cl 0.25000000000000 0.84728693555428 0.32515590327911 35.453 > 8 80 Cl 0.75000000000000 0.84728693555428 0.32515590327911 35.453 > 8 81 Cl 0.25000000000000 0.15271306444572 0.32515590327911 35.453 > 9 82 Cl 0.75000000000000 0.15271306444572 0.32515590327911 35.453 > 9 83 Cl 0.25000000000000 0.65271306444572 0.32515590327911 35.453 > 9 84 Cl 0.75000000000000 0.65271306444572 0.32515590327911 35.453 > 9 85 Cl 0.25000000000000 0.40271306444572 0.92484409672089 35.453 > 10 86 Cl 0.75000000000000 0.40271306444572 0.92484409672089 35.453 > 10 87 Cl 0.25000000000000 0.90271306444572 0.92484409672089 35.453 > 10 88 Cl 0.75000000000000 0.90271306444572 0.92484409672089 35.453 > 10 89 Cl 0.34728693555428 0.00000000000000 0.57515590327911 35.453 > 11 90 Cl 0.84728693555428 0.00000000000000 0.57515590327911 35.453 > 11 91 Cl 0.34728693555428 0.50000000000000 0.57515590327911 35.453 > 11 92 Cl 0.84728693555428 0.50000000000000 0.57515590327911 35.453 > 11 93 Cl 0.40271306444572 0.25000000000000 0.07515590327911 35.453 > 12 94 Cl 0.90271306444572 0.25000000000000 0.07515590327911 35.453 > 12 95 Cl 0.40271306444572 0.75000000000000 0.07515590327911 35.453 > 12 96 Cl 0.90271306444572 0.75000000000000 0.07515590327911 35.453 > 12----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.9132644 0.0000000 0.0000000 0.0000000 4.9132644 0.0000000 0.0000000 0.0000000 3.7698468-------------------------- Born effective charges -------------------------- 1 O -1.3741006 0.0000000 0.0000000 0.0000000 -0.2538251 0.0000000 0.0000000 0.0000000 -0.8513175 2 O -0.2538251 0.0000000 0.0000000 0.0000000 -1.3741006 0.0000000 0.0000000 0.0000000 -0.8513175 3 O -1.3741006 0.0000000 0.0000000 0.0000000 -0.2538251 0.0000000 0.0000000 0.0000000 -0.8513175 4 O -0.2538251 0.0000000 0.0000000 0.0000000 -1.3741006 0.0000000 0.0000000 0.0000000 -0.8513175 5 Cl -0.0199154 0.0000000 0.0000000 0.0000000 0.8338783 -0.5702780 0.0000000 -0.9027709 0.4256588 6 Cl 0.8338783 0.0000000 -0.5702780 0.0000000 -0.0199154 0.0000000 -0.9027709 0.0000000 0.4256588 7 Cl 0.8338783 0.0000000 0.5702780 0.0000000 -0.0199154 0.0000000 0.9027709 0.0000000 0.4256588 8 Cl -0.0199154 0.0000000 0.0000000 0.0000000 0.8338783 0.5702780 0.0000000 0.9027709 0.4256588 9 Cl -0.0199154 0.0000000 0.0000000 0.0000000 0.8338783 -0.5702780 0.0000000 -0.9027709 0.4256588 10 Cl -0.0199154 0.0000000 0.0000000 0.0000000 0.8338783 0.5702780 0.0000000 0.9027709 0.4256588 11 Cl 0.8338783 0.0000000 0.5702780 0.0000000 -0.0199154 0.0000000 0.9027709 0.0000000 0.4256588 12 Cl 0.8338783 0.0000000 -0.5702780 0.0000000 -0.0199154 0.0000000 -0.9027709 0.0000000 0.4256588----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 288/288Permutation basis: 6768/6768Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 390Number of blocks in projector: 394Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 140Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 133Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 70Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 47Use standard eigh solver.Tree of FC basis block matrices:- (390, 382), data: False|-- (47, 47), data: True|-- (70, 68), data: True|-- (133, 129), data: True|-- (140, 138), data: True-----Solver_atoms: 1 -- 96 / 96Time (Solver_compr_matrix_reshape): 0.003Solver_block: 100 / 160 - Time: 0.308Solver_block: 160 / 160 - Time: 0.196Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.512--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 288/288Permutation basis: 6768/6768Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 390Number of blocks in projector: 394Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 140Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 133Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 70Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 47Use standard eigh solver.Tree of FC basis block matrices:- (390, 382), data: False|-- (47, 47), data: True|-- (70, 68), data: True|-- (133, 129), data: True|-- (140, 138), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 08:13:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 08:13:56]-------------------------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): [2 2 1]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I4_1/amd (141)------------------------------ primitive cell ------------------------------Lattice vectors: a -3.706661010000000 3.706661010000000 4.464213125000000 b 3.706661010000000 -3.706661010000000 4.464213125000000 c 3.706661010000000 3.706661010000000 -4.464213125000000Atomic positions (fractional): 1 O 0.03127655828342 0.53127655828342 0.50000000000000 15.999 2 O 0.28127655828342 0.28127655828342 0.00000000000000 15.999 3 O 0.71872344171658 0.71872344171658 0.00000000000000 15.999 4 O 0.46872344171658 0.96872344171658 0.50000000000000 15.999 5 Cl 0.11941796782946 0.42484409672089 0.69457387110857 35.453 6 Cl 0.17484409672089 0.36941796782946 0.19457387110857 35.453 7 Cl 0.17484409672089 0.98027022561232 0.80542612889143 35.453 8 Cl 0.01972977438768 0.82515590327911 0.19457387110857 35.453 9 Cl 0.63058203217054 0.82515590327911 0.80542612889143 35.453 10 Cl 0.73027022561232 0.42484409672089 0.30542612889143 35.453 11 Cl 0.57515590327911 0.26972977438768 0.69457387110857 35.453 12 Cl 0.57515590327911 0.88058203217054 0.30542612889143 35.453-------------------------------- supercell ---------------------------------Lattice vectors: a 14.826644040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.826644040000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.928426249999999Atomic positions (fractional): 1 O 0.00000000000000 0.25000000000000 0.53127655828342 15.999 > 1 2 O 0.50000000000000 0.25000000000000 0.53127655828342 15.999 > 1 3 O 0.00000000000000 0.75000000000000 0.53127655828342 15.999 > 1 4 O 0.50000000000000 0.75000000000000 0.53127655828342 15.999 > 1 5 O 0.00000000000000 0.00000000000000 0.28127655828342 15.999 > 5 6 O 0.50000000000000 0.00000000000000 0.28127655828342 15.999 > 5 7 O 0.00000000000000 0.50000000000000 0.28127655828342 15.999 > 5 8 O 0.50000000000000 0.50000000000000 0.28127655828342 15.999 > 5 9 O 0.00000000000000 0.00000000000000 0.71872344171658 15.999 > 9 10 O 0.50000000000000 0.00000000000000 0.71872344171658 15.999 > 9 11 O 0.00000000000000 0.50000000000000 0.71872344171658 15.999 > 9 12 O 0.50000000000000 0.50000000000000 0.71872344171658 15.999 > 9 13 O 0.00000000000000 0.25000000000000 0.96872344171658 15.999 > 13 14 O 0.50000000000000 0.25000000000000 0.96872344171658 15.999 > 13 15 O 0.00000000000000 0.75000000000000 0.96872344171658 15.999 > 13 16 O 0.50000000000000 0.75000000000000 0.96872344171658 15.999 > 13 17 O 0.25000000000000 0.00000000000000 0.03127655828342 15.999 > 1 18 O 0.75000000000000 0.00000000000000 0.03127655828342 15.999 > 1 19 O 0.25000000000000 0.50000000000000 0.03127655828342 15.999 > 1 20 O 0.75000000000000 0.50000000000000 0.03127655828342 15.999 > 1 21 O 0.25000000000000 0.25000000000000 0.78127655828342 15.999 > 5 22 O 0.75000000000000 0.25000000000000 0.78127655828342 15.999 > 5 23 O 0.25000000000000 0.75000000000000 0.78127655828342 15.999 > 5 24 O 0.75000000000000 0.75000000000000 0.78127655828342 15.999 > 5 25 O 0.25000000000000 0.25000000000000 0.21872344171658 15.999 > 9 26 O 0.75000000000000 0.25000000000000 0.21872344171658 15.999 > 9 27 O 0.25000000000000 0.75000000000000 0.21872344171658 15.999 > 9 28 O 0.75000000000000 0.75000000000000 0.21872344171658 15.999 > 9 29 O 0.25000000000000 0.00000000000000 0.46872344171658 15.999 > 13 30 O 0.75000000000000 0.00000000000000 0.46872344171658 15.999 > 13 31 O 0.25000000000000 0.50000000000000 0.46872344171658 15.999 > 13 32 O 0.75000000000000 0.50000000000000 0.46872344171658 15.999 > 13 33 Cl 0.25000000000000 0.09728693555428 0.92484409672089 35.453 > 33 34 Cl 0.75000000000000 0.09728693555428 0.92484409672089 35.453 > 33 35 Cl 0.25000000000000 0.59728693555428 0.92484409672089 35.453 > 33 36 Cl 0.75000000000000 0.59728693555428 0.92484409672089 35.453 > 33 37 Cl 0.34728693555428 0.25000000000000 0.67484409672089 35.453 > 37 38 Cl 0.84728693555428 0.25000000000000 0.67484409672089 35.453 > 37 39 Cl 0.34728693555428 0.75000000000000 0.67484409672089 35.453 > 37 40 Cl 0.84728693555428 0.75000000000000 0.67484409672089 35.453 > 37 41 Cl 0.15271306444572 0.25000000000000 0.67484409672089 35.453 > 41 42 Cl 0.65271306444572 0.25000000000000 0.67484409672089 35.453 > 41 43 Cl 0.15271306444572 0.75000000000000 0.67484409672089 35.453 > 41 44 Cl 0.65271306444572 0.75000000000000 0.67484409672089 35.453 > 41 45 Cl 0.00000000000000 0.09728693555428 0.82515590327911 35.453 > 45 46 Cl 0.50000000000000 0.09728693555428 0.82515590327911 35.453 > 45 47 Cl 0.00000000000000 0.59728693555428 0.82515590327911 35.453 > 45 48 Cl 0.50000000000000 0.59728693555428 0.82515590327911 35.453 > 45 49 Cl 0.00000000000000 0.40271306444572 0.82515590327911 35.453 > 49 50 Cl 0.50000000000000 0.40271306444572 0.82515590327911 35.453 > 49 51 Cl 0.00000000000000 0.90271306444572 0.82515590327911 35.453 > 49 52 Cl 0.50000000000000 0.90271306444572 0.82515590327911 35.453 > 49 53 Cl 0.00000000000000 0.15271306444572 0.42484409672089 35.453 > 53 54 Cl 0.50000000000000 0.15271306444572 0.42484409672089 35.453 > 53 55 Cl 0.00000000000000 0.65271306444572 0.42484409672089 35.453 > 53 56 Cl 0.50000000000000 0.65271306444572 0.42484409672089 35.453 > 53 57 Cl 0.09728693555428 0.25000000000000 0.07515590327911 35.453 > 57 58 Cl 0.59728693555428 0.25000000000000 0.07515590327911 35.453 > 57 59 Cl 0.09728693555428 0.75000000000000 0.07515590327911 35.453 > 57 60 Cl 0.59728693555428 0.75000000000000 0.07515590327911 35.453 > 57 61 Cl 0.15271306444572 0.00000000000000 0.57515590327911 35.453 > 61 62 Cl 0.65271306444572 0.00000000000000 0.57515590327911 35.453 > 61 63 Cl 0.15271306444572 0.50000000000000 0.57515590327911 35.453 > 61 64 Cl 0.65271306444572 0.50000000000000 0.57515590327911 35.453 > 61 65 Cl 0.00000000000000 0.34728693555428 0.42484409672089 35.453 > 33 66 Cl 0.50000000000000 0.34728693555428 0.42484409672089 35.453 > 33 67 Cl 0.00000000000000 0.84728693555428 0.42484409672089 35.453 > 33 68 Cl 0.50000000000000 0.84728693555428 0.42484409672089 35.453 > 33 69 Cl 0.09728693555428 0.00000000000000 0.17484409672089 35.453 > 37 70 Cl 0.59728693555428 0.00000000000000 0.17484409672089 35.453 > 37 71 Cl 0.09728693555428 0.50000000000000 0.17484409672089 35.453 > 37 72 Cl 0.59728693555428 0.50000000000000 0.17484409672089 35.453 > 37 73 Cl 0.40271306444572 0.00000000000000 0.17484409672089 35.453 > 41 74 Cl 0.90271306444572 0.00000000000000 0.17484409672089 35.453 > 41 75 Cl 0.40271306444572 0.50000000000000 0.17484409672089 35.453 > 41 76 Cl 0.90271306444572 0.50000000000000 0.17484409672089 35.453 > 41 77 Cl 0.25000000000000 0.34728693555428 0.32515590327911 35.453 > 45 78 Cl 0.75000000000000 0.34728693555428 0.32515590327911 35.453 > 45 79 Cl 0.25000000000000 0.84728693555428 0.32515590327911 35.453 > 45 80 Cl 0.75000000000000 0.84728693555428 0.32515590327911 35.453 > 45 81 Cl 0.25000000000000 0.15271306444572 0.32515590327911 35.453 > 49 82 Cl 0.75000000000000 0.15271306444572 0.32515590327911 35.453 > 49 83 Cl 0.25000000000000 0.65271306444572 0.32515590327911 35.453 > 49 84 Cl 0.75000000000000 0.65271306444572 0.32515590327911 35.453 > 49 85 Cl 0.25000000000000 0.40271306444572 0.92484409672089 35.453 > 53 86 Cl 0.75000000000000 0.40271306444572 0.92484409672089 35.453 > 53 87 Cl 0.25000000000000 0.90271306444572 0.92484409672089 35.453 > 53 88 Cl 0.75000000000000 0.90271306444572 0.92484409672089 35.453 > 53 89 Cl 0.34728693555428 0.00000000000000 0.57515590327911 35.453 > 57 90 Cl 0.84728693555428 0.00000000000000 0.57515590327911 35.453 > 57 91 Cl 0.34728693555428 0.50000000000000 0.57515590327911 35.453 > 57 92 Cl 0.84728693555428 0.50000000000000 0.57515590327911 35.453 > 57 93 Cl 0.40271306444572 0.25000000000000 0.07515590327911 35.453 > 61 94 Cl 0.90271306444572 0.25000000000000 0.07515590327911 35.453 > 61 95 Cl 0.40271306444572 0.75000000000000 0.07515590327911 35.453 > 61 96 Cl 0.90271306444572 0.75000000000000 0.07515590327911 35.453 > 61----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.9132644 0.0000000 0.0000000 0.0000000 4.9132644 0.0000000 0.0000000 0.0000000 3.7698468-------------------------- Born effective charges -------------------------- 1 O -1.3741006 0.0000000 0.0000000 0.0000000 -0.2538251 0.0000000 0.0000000 0.0000000 -0.8513175 2 O -0.2538251 0.0000000 0.0000000 0.0000000 -1.3741006 0.0000000 0.0000000 0.0000000 -0.8513175 3 O -1.3741006 0.0000000 0.0000000 0.0000000 -0.2538251 0.0000000 0.0000000 0.0000000 -0.8513175 4 O -0.2538251 0.0000000 0.0000000 0.0000000 -1.3741006 0.0000000 0.0000000 0.0000000 -0.8513175 5 Cl -0.0199154 0.0000000 0.0000000 0.0000000 0.8338783 -0.5702780 0.0000000 -0.9027709 0.4256588 6 Cl 0.8338783 0.0000000 -0.5702780 0.0000000 -0.0199154 0.0000000 -0.9027709 0.0000000 0.4256588 7 Cl 0.8338783 0.0000000 0.5702780 0.0000000 -0.0199154 0.0000000 0.9027709 0.0000000 0.4256588 8 Cl -0.0199154 0.0000000 0.0000000 0.0000000 0.8338783 0.5702780 0.0000000 0.9027709 0.4256588 9 Cl -0.0199154 0.0000000 0.0000000 0.0000000 0.8338783 -0.5702780 0.0000000 -0.9027709 0.4256588 10 Cl -0.0199154 0.0000000 0.0000000 0.0000000 0.8338783 0.5702780 0.0000000 0.9027709 0.4256588 11 Cl 0.8338783 0.0000000 0.5702780 0.0000000 -0.0199154 0.0000000 0.9027709 0.0000000 0.4256588 12 Cl 0.8338783 0.0000000 -0.5702780 0.0000000 -0.0199154 0.0000000 -0.9027709 0.0000000 0.4256588----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 33, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000004 (yyy) 0.00000004 (yyy) 0.00000004 (yyy)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000001 (zx) 0.00000001 (zx) 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 08:14:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 08:14:02]-------------------------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): [2 2 1]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I4_1/amd (141)------------------------------ primitive cell ------------------------------Lattice vectors: a -3.706661010000000 3.706661010000000 4.464213125000000 b 3.706661010000000 -3.706661010000000 4.464213125000000 c 3.706661010000000 3.706661010000000 -4.464213125000000Atomic positions (fractional): 1 O 0.03127655828342 0.53127655828342 0.50000000000000 15.999 2 O 0.28127655828342 0.28127655828342 0.00000000000000 15.999 3 O 0.71872344171658 0.71872344171658 0.00000000000000 15.999 4 O 0.46872344171658 0.96872344171658 0.50000000000000 15.999 5 Cl 0.11941796782946 0.42484409672089 0.69457387110857 35.453 6 Cl 0.17484409672089 0.36941796782946 0.19457387110857 35.453 7 Cl 0.17484409672089 0.98027022561232 0.80542612889143 35.453 8 Cl 0.01972977438768 0.82515590327911 0.19457387110857 35.453 9 Cl 0.63058203217054 0.82515590327911 0.80542612889143 35.453 10 Cl 0.73027022561232 0.42484409672089 0.30542612889143 35.453 11 Cl 0.57515590327911 0.26972977438768 0.69457387110857 35.453 12 Cl 0.57515590327911 0.88058203217054 0.30542612889143 35.453-------------------------------- supercell ---------------------------------Lattice vectors: a 14.826644040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.826644040000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.928426249999999Atomic positions (fractional): 1 O 0.00000000000000 0.25000000000000 0.53127655828342 15.999 > 1 2 O 0.50000000000000 0.25000000000000 0.53127655828342 15.999 > 1 3 O 0.00000000000000 0.75000000000000 0.53127655828342 15.999 > 1 4 O 0.50000000000000 0.75000000000000 0.53127655828342 15.999 > 1 5 O 0.00000000000000 0.00000000000000 0.28127655828342 15.999 > 5 6 O 0.50000000000000 0.00000000000000 0.28127655828342 15.999 > 5 7 O 0.00000000000000 0.50000000000000 0.28127655828342 15.999 > 5 8 O 0.50000000000000 0.50000000000000 0.28127655828342 15.999 > 5 9 O 0.00000000000000 0.00000000000000 0.71872344171658 15.999 > 9 10 O 0.50000000000000 0.00000000000000 0.71872344171658 15.999 > 9 11 O 0.00000000000000 0.50000000000000 0.71872344171658 15.999 > 9 12 O 0.50000000000000 0.50000000000000 0.71872344171658 15.999 > 9 13 O 0.00000000000000 0.25000000000000 0.96872344171658 15.999 > 13 14 O 0.50000000000000 0.25000000000000 0.96872344171658 15.999 > 13 15 O 0.00000000000000 0.75000000000000 0.96872344171658 15.999 > 13 16 O 0.50000000000000 0.75000000000000 0.96872344171658 15.999 > 13 17 O 0.25000000000000 0.00000000000000 0.03127655828342 15.999 > 1 18 O 0.75000000000000 0.00000000000000 0.03127655828342 15.999 > 1 19 O 0.25000000000000 0.50000000000000 0.03127655828342 15.999 > 1 20 O 0.75000000000000 0.50000000000000 0.03127655828342 15.999 > 1 21 O 0.25000000000000 0.25000000000000 0.78127655828342 15.999 > 5 22 O 0.75000000000000 0.25000000000000 0.78127655828342 15.999 > 5 23 O 0.25000000000000 0.75000000000000 0.78127655828342 15.999 > 5 24 O 0.75000000000000 0.75000000000000 0.78127655828342 15.999 > 5 25 O 0.25000000000000 0.25000000000000 0.21872344171658 15.999 > 9 26 O 0.75000000000000 0.25000000000000 0.21872344171658 15.999 > 9 27 O 0.25000000000000 0.75000000000000 0.21872344171658 15.999 > 9 28 O 0.75000000000000 0.75000000000000 0.21872344171658 15.999 > 9 29 O 0.25000000000000 0.00000000000000 0.46872344171658 15.999 > 13 30 O 0.75000000000000 0.00000000000000 0.46872344171658 15.999 > 13 31 O 0.25000000000000 0.50000000000000 0.46872344171658 15.999 > 13 32 O 0.75000000000000 0.50000000000000 0.46872344171658 15.999 > 13 33 Cl 0.25000000000000 0.09728693555428 0.92484409672089 35.453 > 33 34 Cl 0.75000000000000 0.09728693555428 0.92484409672089 35.453 > 33 35 Cl 0.25000000000000 0.59728693555428 0.92484409672089 35.453 > 33 36 Cl 0.75000000000000 0.59728693555428 0.92484409672089 35.453 > 33 37 Cl 0.34728693555428 0.25000000000000 0.67484409672089 35.453 > 37 38 Cl 0.84728693555428 0.25000000000000 0.67484409672089 35.453 > 37 39 Cl 0.34728693555428 0.75000000000000 0.67484409672089 35.453 > 37 40 Cl 0.84728693555428 0.75000000000000 0.67484409672089 35.453 > 37 41 Cl 0.15271306444572 0.25000000000000 0.67484409672089 35.453 > 41 42 Cl 0.65271306444572 0.25000000000000 0.67484409672089 35.453 > 41 43 Cl 0.15271306444572 0.75000000000000 0.67484409672089 35.453 > 41 44 Cl 0.65271306444572 0.75000000000000 0.67484409672089 35.453 > 41 45 Cl 0.00000000000000 0.09728693555428 0.82515590327911 35.453 > 45 46 Cl 0.50000000000000 0.09728693555428 0.82515590327911 35.453 > 45 47 Cl 0.00000000000000 0.59728693555428 0.82515590327911 35.453 > 45 48 Cl 0.50000000000000 0.59728693555428 0.82515590327911 35.453 > 45 49 Cl 0.00000000000000 0.40271306444572 0.82515590327911 35.453 > 49 50 Cl 0.50000000000000 0.40271306444572 0.82515590327911 35.453 > 49 51 Cl 0.00000000000000 0.90271306444572 0.82515590327911 35.453 > 49 52 Cl 0.50000000000000 0.90271306444572 0.82515590327911 35.453 > 49 53 Cl 0.00000000000000 0.15271306444572 0.42484409672089 35.453 > 53 54 Cl 0.50000000000000 0.15271306444572 0.42484409672089 35.453 > 53 55 Cl 0.00000000000000 0.65271306444572 0.42484409672089 35.453 > 53 56 Cl 0.50000000000000 0.65271306444572 0.42484409672089 35.453 > 53 57 Cl 0.09728693555428 0.25000000000000 0.07515590327911 35.453 > 57 58 Cl 0.59728693555428 0.25000000000000 0.07515590327911 35.453 > 57 59 Cl 0.09728693555428 0.75000000000000 0.07515590327911 35.453 > 57 60 Cl 0.59728693555428 0.75000000000000 0.07515590327911 35.453 > 57 61 Cl 0.15271306444572 0.00000000000000 0.57515590327911 35.453 > 61 62 Cl 0.65271306444572 0.00000000000000 0.57515590327911 35.453 > 61 63 Cl 0.15271306444572 0.50000000000000 0.57515590327911 35.453 > 61 64 Cl 0.65271306444572 0.50000000000000 0.57515590327911 35.453 > 61 65 Cl 0.00000000000000 0.34728693555428 0.42484409672089 35.453 > 33 66 Cl 0.50000000000000 0.34728693555428 0.42484409672089 35.453 > 33 67 Cl 0.00000000000000 0.84728693555428 0.42484409672089 35.453 > 33 68 Cl 0.50000000000000 0.84728693555428 0.42484409672089 35.453 > 33 69 Cl 0.09728693555428 0.00000000000000 0.17484409672089 35.453 > 37 70 Cl 0.59728693555428 0.00000000000000 0.17484409672089 35.453 > 37 71 Cl 0.09728693555428 0.50000000000000 0.17484409672089 35.453 > 37 72 Cl 0.59728693555428 0.50000000000000 0.17484409672089 35.453 > 37 73 Cl 0.40271306444572 0.00000000000000 0.17484409672089 35.453 > 41 74 Cl 0.90271306444572 0.00000000000000 0.17484409672089 35.453 > 41 75 Cl 0.40271306444572 0.50000000000000 0.17484409672089 35.453 > 41 76 Cl 0.90271306444572 0.50000000000000 0.17484409672089 35.453 > 41 77 Cl 0.25000000000000 0.34728693555428 0.32515590327911 35.453 > 45 78 Cl 0.75000000000000 0.34728693555428 0.32515590327911 35.453 > 45 79 Cl 0.25000000000000 0.84728693555428 0.32515590327911 35.453 > 45 80 Cl 0.75000000000000 0.84728693555428 0.32515590327911 35.453 > 45 81 Cl 0.25000000000000 0.15271306444572 0.32515590327911 35.453 > 49 82 Cl 0.75000000000000 0.15271306444572 0.32515590327911 35.453 > 49 83 Cl 0.25000000000000 0.65271306444572 0.32515590327911 35.453 > 49 84 Cl 0.75000000000000 0.65271306444572 0.32515590327911 35.453 > 49 85 Cl 0.25000000000000 0.40271306444572 0.92484409672089 35.453 > 53 86 Cl 0.75000000000000 0.40271306444572 0.92484409672089 35.453 > 53 87 Cl 0.25000000000000 0.90271306444572 0.92484409672089 35.453 > 53 88 Cl 0.75000000000000 0.90271306444572 0.92484409672089 35.453 > 53 89 Cl 0.34728693555428 0.00000000000000 0.57515590327911 35.453 > 57 90 Cl 0.84728693555428 0.00000000000000 0.57515590327911 35.453 > 57 91 Cl 0.34728693555428 0.50000000000000 0.57515590327911 35.453 > 57 92 Cl 0.84728693555428 0.50000000000000 0.57515590327911 35.453 > 57 93 Cl 0.40271306444572 0.25000000000000 0.07515590327911 35.453 > 61 94 Cl 0.90271306444572 0.25000000000000 0.07515590327911 35.453 > 61 95 Cl 0.40271306444572 0.75000000000000 0.07515590327911 35.453 > 61 96 Cl 0.90271306444572 0.75000000000000 0.07515590327911 35.453 > 61----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 4.9132644 0.0000000 0.0000000 0.0000000 4.9132644 0.0000000 0.0000000 0.0000000 3.7698468-------------------------- Born effective charges -------------------------- 1 O -1.3741006 0.0000000 0.0000000 0.0000000 -0.2538251 0.0000000 0.0000000 0.0000000 -0.8513175 2 O -0.2538251 0.0000000 0.0000000 0.0000000 -1.3741006 0.0000000 0.0000000 0.0000000 -0.8513175 3 O -1.3741006 0.0000000 0.0000000 0.0000000 -0.2538251 0.0000000 0.0000000 0.0000000 -0.8513175 4 O -0.2538251 0.0000000 0.0000000 0.0000000 -1.3741006 0.0000000 0.0000000 0.0000000 -0.8513175 5 Cl -0.0199154 0.0000000 0.0000000 0.0000000 0.8338783 -0.5702780 0.0000000 -0.9027709 0.4256588 6 Cl 0.8338783 0.0000000 -0.5702780 0.0000000 -0.0199154 0.0000000 -0.9027709 0.0000000 0.4256588 7 Cl 0.8338783 0.0000000 0.5702780 0.0000000 -0.0199154 0.0000000 0.9027709 0.0000000 0.4256588 8 Cl -0.0199154 0.0000000 0.0000000 0.0000000 0.8338783 0.5702780 0.0000000 0.9027709 0.4256588 9 Cl -0.0199154 0.0000000 0.0000000 0.0000000 0.8338783 -0.5702780 0.0000000 -0.9027709 0.4256588 10 Cl -0.0199154 0.0000000 0.0000000 0.0000000 0.8338783 0.5702780 0.0000000 0.9027709 0.4256588 11 Cl 0.8338783 0.0000000 0.5702780 0.0000000 -0.0199154 0.0000000 0.9027709 0.0000000 0.4256588 12 Cl 0.8338783 0.0000000 -0.5702780 0.0000000 -0.0199154 0.0000000 -0.9027709 0.0000000 0.4256588----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000004 (yyy) 0.00000004 (yyy) 0.00000004 (yyy)Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 ... Generalized regular grid: [ 1 7 84 ]Grid generation matrix: [ 0 7 7 ] [ 7 0 7 ] [ 6 6 0 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.66, Number of G-points: 305, Lambda: 0.15Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/70) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 70Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.666 ( 0.000 -0.000 -0.000) 0.000 1.666 ( -0.000 0.000 -0.000) 0.000 1.755 ( 0.000 0.000 0.000) 0.000 1.755 ( 0.000 -0.000 -0.000) 0.000 1.847 ( 0.000 0.000 0.000) 0.000 2.457 ( 0.000 0.000 0.000) 0.000 2.457 ( 0.000 0.000 0.000) 0.000 2.686 ( 0.000 0.000 -0.000) 0.000 2.802 ( 0.000 -0.000 -0.000) 0.000 2.802 ( 0.000 -0.000 0.000) 0.000 2.902 ( 0.000 0.000 0.000) 0.000 3.157 ( 0.000 0.000 -0.000) 0.000 3.157 ( -0.000 0.000 -0.000) 0.000 3.577 ( 0.000 0.000 0.000) 0.000 3.688 ( 0.000 0.000 0.000) 0.000 3.870 ( -0.000 0.000 0.000) 0.000 4.839 ( 0.000 0.000 0.000) 0.000 6.498 ( 0.000 0.000 0.000) 0.000 6.498 ( 0.000 0.000 0.000) 0.000 6.628 ( -0.000 0.000 0.000) 0.000 6.628 ( 0.000 -0.000 0.000) 0.000 8.523 ( -0.000 0.000 0.000) 0.000 8.554 ( 0.000 0.000 0.000) 0.000 8.684 ( -0.000 -0.000 0.000) 0.000 8.845 ( 0.000 0.000 -0.000) 0.000 15.627 ( 0.000 -0.000 0.000) 0.000 15.627 ( 0.000 0.000 0.000) 0.000 15.660 ( 0.000 -0.000 0.000) 0.000 15.660 ( 0.000 0.000 0.000) 0.000 17.612 ( -0.000 0.000 0.000) 0.000 17.713 ( 0.000 0.000 -0.000) 0.000 18.388 ( 0.000 -0.000 0.000) 0.000 18.468 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/70) =======================q-point: ( 0.00 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.385 ( 11.187 11.187 0.000) 15.821 0.448 ( 8.154 8.154 0.000) 11.532 0.806 ( 18.951 18.951 0.000) 26.801 1.596 ( -1.400 -1.400 0.000) 1.980 1.856 ( 4.004 4.004 0.000) 5.662 1.860 ( 1.413 1.413 0.000) 1.998 1.885 ( 3.339 3.339 0.000) 4.722 2.295 ( -4.712 -4.712 0.000) 6.664 2.525 ( 3.073 3.073 0.000) 4.346 2.790 ( 3.327 3.327 0.000) 4.705 2.853 ( 2.072 2.072 0.000) 2.930 2.858 ( 2.938 2.938 0.000) 4.155 3.016 ( -6.826 -6.826 0.000) 9.653 3.018 ( 6.383 6.383 0.000) 9.027 3.146 ( 16.194 16.194 0.000) 22.901 3.574 ( -0.790 -0.790 0.000) 1.118 3.593 ( 5.393 5.393 0.000) 7.627 3.694 ( 0.390 0.390 0.000) 0.552 3.982 ( 5.738 5.738 0.000) 8.115 4.776 ( -3.150 -3.150 0.000) 4.455 6.378 ( -5.653 -5.653 0.000) 7.994 6.493 ( -6.605 -6.605 0.000) 9.340 6.574 ( -2.919 -2.919 0.000) 4.129 6.728 ( -6.101 -6.101 0.000) 8.629 8.555 ( 0.221 0.221 0.000) 0.313 8.587 ( 2.850 2.850 0.000) 4.031 8.718 ( 1.584 1.584 0.000) 2.240 8.839 ( -0.256 -0.256 0.000) 0.361 15.638 ( 0.570 0.570 0.000) 0.807 15.693 ( 1.459 1.459 0.000) 2.063 15.696 ( 1.316 1.316 0.000) 1.861 15.702 ( 1.927 1.927 0.000) 2.725 17.616 ( 0.339 0.339 0.000) 0.479 17.699 ( -0.452 -0.452 0.000) 0.639 18.365 ( -1.444 -1.444 0.000) 2.042 18.409 ( -3.016 -3.016 0.000) 4.265======================= Grid point 2 (3/70) =======================q-point: ( 0.00 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.635 ( 4.844 4.844 0.000) 6.850 0.868 ( 13.609 13.609 0.000) 19.246 1.370 ( 9.610 9.610 0.000) 13.591 1.709 ( 6.517 6.517 0.000) 9.217 1.821 ( -6.047 -6.047 0.000) 8.552 1.948 ( -0.174 -0.174 0.000) 0.246 2.048 ( 9.098 9.098 0.000) 12.866 2.200 ( -0.817 -0.817 0.000) 1.156 2.650 ( 2.851 2.851 0.000) 4.032 2.655 ( -11.668 -11.668 0.000) 16.502 2.960 ( 3.432 3.432 0.000) 4.854 2.960 ( 5.346 5.346 0.000) 7.560 3.012 ( 4.340 4.340 0.000) 6.137 3.330 ( 8.576 8.576 0.000) 12.129 3.505 ( -2.705 -2.705 0.000) 3.826 3.718 ( 0.604 0.604 0.000) 0.854 3.841 ( 7.034 7.034 0.000) 9.948 3.847 ( 17.878 17.878 0.000) 25.284 4.269 ( 8.261 8.261 0.000) 11.683 4.617 ( -4.799 -4.799 0.000) 6.787 6.128 ( -6.327 -6.327 0.000) 8.948 6.180 ( -8.468 -8.468 0.000) 11.975 6.393 ( -6.430 -6.430 0.000) 9.094 6.418 ( -9.342 -9.342 0.000) 13.211 8.587 ( 1.518 1.518 0.000) 2.146 8.693 ( 2.101 2.101 0.000) 2.971 8.786 ( 1.644 1.644 0.000) 2.325 8.830 ( -0.098 -0.098 0.000) 0.138 15.670 ( 1.065 1.065 0.000) 1.506 15.746 ( 0.954 0.954 0.000) 1.349 15.756 ( 1.595 1.595 0.000) 2.256 15.781 ( 1.809 1.809 0.000) 2.559 17.659 ( 2.223 2.223 0.000) 3.144 17.708 ( 1.312 1.312 0.000) 1.856 18.245 ( -5.314 -5.314 0.000) 7.515 18.254 ( -4.439 -4.439 0.000) 6.278======================= Grid point 3 (4/70) =======================q-point: ( 0.00 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.965 ( 11.033 11.033 0.000) 15.603 1.289 ( 0.597 0.597 0.000) 0.845 1.636 ( 5.728 5.728 0.000) 8.101 1.642 ( 4.556 4.556 0.000) 6.443 1.843 ( -4.677 -4.677 0.000) 6.614 1.955 ( 4.121 4.121 0.000) 5.828 2.143 ( -2.586 -2.586 0.000) 3.657 2.152 ( -12.838 -12.838 0.000) 18.156 2.451 ( 9.543 9.543 0.000) 13.496 2.682 ( -2.120 -2.120 0.000) 2.998 3.089 ( 2.748 2.748 0.000) 3.886 3.128 ( 1.111 1.111 0.000) 1.571 3.176 ( 5.538 5.538 0.000) 7.832 3.369 ( -4.327 -4.327 0.000) 6.120 3.596 ( 4.675 4.675 0.000) 6.612 3.708 ( -1.458 -1.458 0.000) 2.061 4.133 ( 8.011 8.011 0.000) 11.329 4.395 ( 9.472 9.472 0.000) 13.395 4.413 ( -6.078 -6.078 0.000) 8.595 4.520 ( 2.968 2.968 0.000) 4.198 5.954 ( -1.801 -1.801 0.000) 2.547 5.974 ( -0.510 -0.510 0.000) 0.722 6.075 ( -7.271 -7.271 0.000) 10.283 6.116 ( -6.874 -6.874 0.000) 9.722 8.665 ( 2.197 2.197 0.000) 3.107 8.724 ( -0.544 -0.544 0.000) 0.769 8.829 ( 0.532 0.532 0.000) 0.752 8.833 ( 0.148 0.148 0.000) 0.210 15.716 ( 1.219 1.219 0.000) 1.725 15.753 ( -0.535 -0.535 0.000) 0.757 15.807 ( 0.981 0.981 0.000) 1.387 15.823 ( 0.290 0.290 0.000) 0.410 17.802 ( 5.180 5.180 0.000) 7.325 17.817 ( 4.300 4.300 0.000) 6.081 18.021 ( -5.938 -5.938 0.000) 8.398 18.036 ( -6.432 -6.432 0.000) 9.097======================= Grid point 7 (5/70) =======================q-point: (-0.15 -0.01 0.01)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.334 ( 0.000 -10.778 -6.030) 12.350 0.372 ( 0.000 -9.270 -9.151) 13.025 0.744 ( 0.000 -26.754 -11.698) 29.200 1.645 ( 0.000 3.647 -2.175) 4.246 1.748 ( 0.000 1.685 -0.778) 1.855 1.813 ( -0.000 -1.704 3.470) 3.866 1.921 ( 0.000 -11.642 -1.861) 11.790 2.332 ( -0.000 8.305 1.497) 8.439 2.425 ( -0.000 -9.691 9.530) 13.592 2.687 ( -0.000 -21.260 11.628) 24.232 2.787 ( 0.000 -0.871 -2.788) 2.921 2.861 ( 0.000 -6.829 0.812) 6.877 2.876 ( 0.000 -10.133 2.165) 10.362 2.976 ( 0.000 -4.034 -4.585) 6.107 3.252 ( 0.000 -2.966 -8.076) 8.604 3.280 ( -0.000 -2.813 5.330) 6.027 3.464 ( -0.000 -4.413 7.707) 8.881 3.786 ( 0.000 -3.184 -3.800) 4.958 3.902 ( -0.000 -4.973 1.972) 5.350 4.778 ( -0.000 3.377 3.045) 4.547 6.439 ( -0.000 3.578 2.236) 4.219 6.526 ( -0.000 5.351 4.474) 6.975 6.567 ( -0.000 2.847 3.312) 4.367 6.578 ( -0.000 0.616 9.279) 9.299 8.562 ( 0.000 -2.992 -0.508) 3.035 8.639 ( 0.000 3.121 -3.767) 4.892 8.707 ( 0.000 -1.696 -0.524) 1.776 8.842 ( -0.000 0.391 -0.145) 0.417 15.614 ( -0.000 0.423 0.730) 0.844 15.661 ( -0.000 -3.637 1.547) 3.952 15.664 ( 0.000 0.176 -0.403) 0.439 15.708 ( 0.000 -3.605 -0.112) 3.607 17.735 ( 0.000 0.884 -3.199) 3.319 17.821 ( 0.000 11.723 -12.743) 17.316 18.376 ( -0.000 0.828 0.415) 0.926 18.449 ( -0.000 2.755 -0.865) 2.887======================= Grid point 9 (6/70) =======================q-point: (-0.15 -0.01 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.618 ( 10.423 5.971 0.364) 12.018 0.684 ( 12.732 4.008 -3.556) 13.814 1.273 ( 16.916 4.890 -8.160) 19.408 1.503 ( -4.122 -1.674 4.279) 6.172 1.847 ( -1.127 6.008 -0.032) 6.113 1.896 ( 6.121 2.631 4.766) 8.192 2.029 ( 1.132 0.487 -6.690) 6.803 2.251 ( -0.503 2.437 -2.221) 3.336 2.578 ( 3.885 2.442 1.742) 4.908 2.824 ( -5.965 -2.058 -1.141) 6.412 2.843 ( 2.261 2.676 1.226) 3.711 2.913 ( 6.881 0.084 5.602) 8.873 3.013 ( 3.261 -9.361 1.447) 10.018 3.140 ( 7.106 7.464 -0.039) 10.306 3.404 ( 4.401 13.087 -0.084) 13.808 3.579 ( 1.670 11.011 4.550) 12.030 3.644 ( 14.122 4.864 -5.006) 15.753 3.826 ( 7.392 -3.417 -2.009) 8.388 4.112 ( 7.561 7.448 0.353) 10.619 4.659 ( -5.780 -2.659 3.206) 7.125 6.247 ( -6.308 -6.642 1.198) 9.238 6.305 ( -10.126 -5.519 1.577) 11.639 6.455 ( -6.510 -2.460 3.850) 7.954 6.489 ( -8.947 -1.046 3.264) 9.581 8.589 ( 0.420 0.333 -1.783) 1.862 8.668 ( 4.016 0.431 -0.413) 4.060 8.759 ( 2.008 1.111 -0.149) 2.300 8.833 ( -0.065 -0.345 0.172) 0.391 15.630 ( -0.647 2.446 0.307) 2.549 15.691 ( -0.179 2.808 -0.011) 2.813 15.734 ( 3.069 0.240 0.658) 3.148 15.781 ( 4.059 -0.606 0.049) 4.104 17.697 ( -0.392 -0.720 -5.519) 5.579 17.721 ( 0.366 -0.189 -2.349) 2.384 18.325 ( -1.978 -3.275 0.700) 3.890 18.344 ( -3.946 -3.931 -0.634) 5.606======================= Grid point 10 (7/70) =======================q-point: (-0.15 -0.01 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.839 ( 5.701 5.990 -4.624) 9.475 1.085 ( 13.616 7.490 7.465) 17.240 1.472 ( 0.682 3.327 8.971) 9.592 1.593 ( 7.248 0.818 3.804) 8.226 1.721 ( -3.069 -5.854 1.174) 6.713 2.021 ( -4.820 8.476 -4.179) 10.609 2.283 ( 4.818 -4.885 -4.831) 8.392 2.305 ( 5.613 7.588 -5.164) 10.759 2.455 ( -5.571 -11.475 -1.557) 12.851 2.693 ( -0.252 4.753 -2.746) 5.495 2.948 ( -0.316 5.388 3.171) 6.259 3.003 ( -1.451 3.773 1.490) 4.308 3.125 ( 5.747 4.058 3.387) 7.808 3.420 ( 3.185 9.451 1.850) 10.143 3.503 ( 1.852 -3.634 -3.299) 5.246 3.700 ( -1.822 1.793 -0.156) 2.561 3.949 ( 7.344 7.420 2.319) 10.695 4.191 ( 10.321 13.050 -2.997) 16.906 4.406 ( 5.174 7.783 0.268) 9.350 4.479 ( -6.163 -3.516 2.959) 7.687 6.019 ( -6.383 -4.576 -0.082) 7.854 6.031 ( -3.596 -4.234 -0.294) 5.562 6.202 ( -8.930 -6.149 1.393) 10.931 6.260 ( -6.483 -6.747 0.233) 9.359 8.635 ( 2.229 1.483 -0.682) 2.763 8.728 ( 0.901 0.397 -0.396) 1.062 8.809 ( 0.646 1.163 0.094) 1.334 8.829 ( 0.041 -0.146 0.284) 0.322 15.677 ( 0.142 2.839 0.125) 2.846 15.738 ( -0.653 2.237 0.013) 2.331 15.784 ( 1.109 0.816 0.193) 1.390 15.820 ( 1.106 -0.689 0.204) 1.319 17.750 ( 4.769 1.640 -1.343) 5.219 17.772 ( 4.018 1.463 -1.131) 4.423 18.150 ( -4.334 -6.904 -0.145) 8.152 18.171 ( -3.199 -7.584 0.387) 8.241======================= Grid point 11 (8/70) =======================q-point: (-0.15 -0.01 -0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.055 ( -5.350 5.350 5.833) 9.553 1.237 ( 4.341 -4.341 -0.358) 6.149 1.519 ( -4.524 4.524 11.350) 13.029 1.602 ( 1.001 -1.001 8.652) 8.767 1.901 ( 4.030 -4.030 -0.422) 5.715 1.906 ( 4.154 -4.154 0.453) 5.891 2.076 ( -4.115 4.115 -0.943) 5.895 2.293 ( 5.541 -5.541 -10.650) 13.222 2.640 ( -1.585 1.585 -4.635) 5.148 2.678 ( -0.379 0.379 -7.298) 7.318 3.001 ( -4.645 4.645 3.092) 7.260 3.031 ( -6.346 6.346 3.524) 9.641 3.234 ( -1.154 1.154 3.321) 3.701 3.460 ( 6.793 -6.793 -5.591) 11.116 3.581 ( -4.719 4.719 3.559) 7.563 3.654 ( -1.038 1.038 -0.067) 1.469 4.236 ( -2.668 2.668 1.555) 4.081 4.243 ( -2.591 2.591 2.136) 4.241 4.489 ( -2.798 2.798 0.224) 3.963 4.512 ( -1.889 1.889 -0.421) 2.705 5.951 ( -0.996 0.996 -0.101) 1.412 5.973 ( 0.029 -0.029 -1.259) 1.260 6.021 ( 1.168 -1.168 0.346) 1.688 6.053 ( 2.586 -2.586 -1.525) 3.963 8.698 ( -0.321 0.321 0.161) 0.482 8.719 ( 0.686 -0.686 -0.887) 1.315 8.824 ( -0.775 0.775 0.347) 1.150 8.829 ( -0.330 0.330 0.090) 0.475 15.725 ( -0.820 0.820 0.404) 1.227 15.740 ( -0.139 0.139 -0.328) 0.382 15.810 ( -0.872 0.872 0.189) 1.247 15.811 ( -0.853 0.853 0.199) 1.223 17.895 ( 0.293 -0.293 1.367) 1.428 17.918 ( 1.187 -1.187 1.353) 2.156 17.952 ( 2.747 -2.747 -1.629) 4.213 17.973 ( 4.234 -4.234 -1.519) 6.178======================= Grid point 15 (9/70) =======================q-point: (-0.31 -0.02 0.02)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.624 ( 0.000 -9.882 -3.233) 10.398 0.692 ( 0.000 -7.234 -7.992) 10.780 1.445 ( 0.000 -22.289 -11.851) 25.244 1.597 ( 0.000 8.008 -3.736) 8.836 1.752 ( 0.000 -1.652 -1.115) 1.993 1.764 ( -0.000 -2.768 5.635) 6.279 2.140 ( -0.000 6.708 3.115) 7.396 2.185 ( 0.000 -5.055 -6.094) 7.918 2.490 ( -0.000 -10.364 4.535) 11.312 2.734 ( -0.000 -1.905 6.363) 6.642 2.810 ( 0.000 -0.819 0.224) 0.849 2.921 ( 0.000 2.123 -1.174) 2.426 2.982 ( -0.000 -4.609 7.974) 9.210 3.062 ( -0.000 2.710 4.779) 5.494 3.325 ( 0.000 -13.658 -8.967) 16.339 3.521 ( 0.000 -5.703 -9.060) 10.706 3.667 ( 0.000 -12.488 -5.132) 13.501 3.933 ( 0.000 -7.276 -0.715) 7.311 3.974 ( -0.000 -6.522 2.529) 6.995 4.599 ( -0.000 6.268 5.910) 8.615 6.305 ( -0.000 4.430 2.831) 5.258 6.306 ( -0.000 7.330 4.536) 8.620 6.348 ( -0.000 7.814 5.008) 9.281 6.421 ( -0.000 3.614 4.491) 5.765 8.617 ( 0.000 -0.095 -1.580) 1.583 8.681 ( 0.000 -3.277 -0.693) 3.349 8.752 ( 0.000 -1.607 -0.183) 1.618 8.837 ( 0.000 0.330 -0.173) 0.373 15.592 ( -0.000 0.382 0.656) 0.759 15.665 ( 0.000 0.320 -0.263) 0.414 15.722 ( 0.000 -3.917 0.404) 3.938 15.783 ( 0.000 -4.141 0.468) 4.167 17.790 ( 0.000 1.268 -4.466) 4.643 17.829 ( 0.000 5.646 -5.922) 8.182 18.341 ( -0.000 1.136 1.154) 1.619 18.402 ( -0.000 3.508 -0.987) 3.644======================= Grid point 16 (10/70) =======================q-point: (-0.31 -0.02 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.559 ( 7.459 -7.459 -2.440) 10.828 0.578 ( 1.942 -1.942 -11.220) 11.551 1.181 ( 15.364 -15.364 -15.230) 26.534 1.630 ( -8.728 8.728 -3.840) 12.927 1.711 ( -0.321 0.321 5.107) 5.127 1.878 ( 1.593 -1.593 0.150) 2.257 1.957 ( 11.592 -11.592 -2.585) 16.596 2.282 ( -0.846 0.846 1.332) 1.791 2.494 ( 3.741 -3.741 2.688) 5.934 2.538 ( 13.242 -13.242 6.013) 19.669 2.822 ( -2.125 2.125 -0.677) 3.081 2.899 ( 3.961 -3.961 -1.885) 5.911 3.016 ( 3.645 -3.645 -1.084) 5.268 3.042 ( -7.402 7.402 3.844) 11.152 3.228 ( 12.742 -12.742 -6.489) 19.153 3.426 ( 2.944 -2.944 -1.978) 4.610 3.608 ( 10.122 -10.122 -9.241) 17.038 3.773 ( -0.767 0.767 0.903) 1.412 3.947 ( 7.002 -7.002 2.260) 10.157 4.663 ( -3.255 3.255 5.877) 7.465 6.308 ( -4.523 4.523 3.727) 7.403 6.393 ( -5.343 5.343 4.916) 9.015 6.421 ( -1.145 1.145 7.531) 7.703 6.489 ( -1.179 1.179 5.811) 6.046 8.604 ( 2.632 -2.632 -1.031) 3.863 8.657 ( -1.855 1.855 -1.831) 3.199 8.732 ( 1.254 -1.254 -0.583) 1.867 8.842 ( -0.578 0.578 -0.318) 0.877 15.625 ( 1.059 -1.059 0.587) 1.609 15.646 ( 2.115 -2.115 0.879) 3.117 15.702 ( 1.428 -1.428 0.019) 2.020 15.708 ( 1.366 -1.366 0.023) 1.932 17.807 ( -1.149 1.149 -5.445) 5.683 17.913 ( -6.052 6.052 -6.856) 10.966 18.345 ( -1.785 1.785 1.044) 2.732 18.433 ( -3.329 3.329 -0.912) 4.796======================= Grid point 18 (11/70) =======================q-point: (-0.31 -0.02 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 295Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.743 ( 6.294 0.115 4.033) 7.476 0.972 ( 9.144 4.916 -2.534) 10.687 1.327 ( -2.402 -8.994 4.534) 10.354 1.694 ( 8.091 -3.911 -6.479) 11.079 1.830 ( -0.527 -5.385 -0.146) 5.412 1.880 ( -1.364 7.190 0.527) 7.337 2.191 ( 5.699 14.374 -4.124) 16.003 2.333 ( 2.254 7.287 -4.399) 8.805 2.600 ( -1.294 2.556 2.165) 3.591 2.683 ( -6.164 -7.167 1.361) 9.551 2.829 ( 1.036 -1.615 3.528) 4.016 2.884 ( -0.637 6.850 5.328) 8.701 2.966 ( 0.414 1.921 3.121) 3.689 3.192 ( 2.660 6.877 2.490) 7.782 3.619 ( 3.357 2.358 -2.187) 4.649 3.650 ( 8.868 4.075 -8.288) 12.804 3.893 ( 4.078 -4.774 0.619) 6.309 4.024 ( 6.916 9.395 -2.623) 11.957 4.234 ( 5.094 8.745 0.593) 10.138 4.448 ( -6.775 -1.570 5.209) 8.689 6.110 ( -6.634 -4.193 0.068) 7.848 6.123 ( -3.762 -4.943 0.669) 6.247 6.238 ( -6.121 -1.003 1.985) 6.512 6.330 ( -4.023 -2.424 1.858) 5.051 8.629 ( 0.999 0.624 -0.771) 1.408 8.732 ( 1.309 0.115 -0.606) 1.447 8.790 ( 1.392 0.537 0.151) 1.500 8.828 ( -0.280 -0.314 0.249) 0.489 15.614 ( -0.401 2.884 0.175) 2.917 15.687 ( -0.163 2.395 0.005) 2.401 15.774 ( 1.451 0.032 0.107) 1.455 15.835 ( 1.525 -0.932 0.243) 1.804 17.770 ( 0.897 -0.048 -1.910) 2.111 17.795 ( 1.891 -0.071 -2.269) 2.955 18.268 ( -2.178 -4.838 0.428) 5.323 18.299 ( -1.305 -5.486 -0.175) 5.641======================= Grid point 19 (12/70) =======================q-point: (-0.31 -0.02 0.60)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 295Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.844 ( -3.576 6.086 2.096) 7.363 1.069 ( 0.070 0.908 12.437) 12.470 1.374 ( 10.160 0.583 5.954) 11.791 1.598 ( -4.731 -7.479 -1.061) 8.914 1.865 ( 10.618 1.061 -2.976) 11.078 1.924 ( -2.784 3.918 4.231) 6.404 2.232 ( -6.814 -13.994 -2.471) 15.760 2.522 ( 4.323 5.201 -6.509) 9.386 2.609 ( 4.282 7.972 -2.640) 9.426 2.728 ( -5.683 6.418 -1.009) 8.632 2.797 ( -2.624 4.843 3.233) 6.387 2.908 ( -8.415 5.446 -2.981) 10.457 3.106 ( 2.849 3.185 5.304) 6.811 3.352 ( -2.874 9.593 3.431) 10.586 3.629 ( -1.204 -1.103 -1.887) 2.496 3.707 ( 2.278 -6.950 -0.594) 7.338 4.008 ( 1.414 9.946 1.764) 10.200 4.226 ( -7.310 3.632 0.166) 8.164 4.367 ( -0.378 5.855 0.733) 5.913 4.421 ( -3.021 6.701 1.416) 7.486 5.973 ( -0.111 -2.340 -1.913) 3.025 6.032 ( 2.043 -2.585 -1.043) 3.456 6.086 ( -2.188 -4.603 -1.621) 5.348 6.191 ( -0.728 -5.687 -1.701) 5.980 8.671 ( 0.701 1.330 0.355) 1.544 8.748 ( 0.390 -0.130 -0.460) 0.617 8.797 ( -1.701 1.111 0.193) 2.041 8.824 ( 0.067 -0.149 0.126) 0.206 15.677 ( 0.115 3.254 0.206) 3.262 15.732 ( -0.117 1.989 -0.205) 2.003 15.784 ( -1.024 0.815 0.105) 1.313 15.805 ( -2.166 -0.663 -0.029) 2.266 17.843 ( 4.217 0.932 1.539) 4.584 17.871 ( 4.344 0.773 1.411) 4.632 18.107 ( -0.248 -7.447 -1.228) 7.552 18.151 ( 1.687 -8.906 -0.748) 9.095======================= Grid point 22 (13/70) =======================q-point: (-0.46 -0.04 0.04)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.812 ( 0.000 -4.927 -0.544) 4.957 0.918 ( 0.000 -0.056 -6.470) 6.470 1.495 ( -0.000 6.335 -1.676) 6.553 1.707 ( -0.000 -4.999 4.829) 6.950 1.853 ( 0.000 -4.383 -2.524) 5.058 1.963 ( -0.000 4.885 3.431) 5.969 2.017 ( 0.000 -9.600 -8.933) 13.113 2.318 ( 0.000 0.901 -1.478) 1.731 2.466 ( -0.000 3.353 3.279) 4.690 2.700 ( -0.000 1.536 1.947) 2.480 2.740 ( -0.000 -5.739 5.563) 7.992 2.829 ( 0.000 -0.833 -0.650) 1.056 2.893 ( 0.000 3.378 -1.995) 3.923 3.129 ( 0.000 -0.891 -1.737) 1.953 3.655 ( 0.000 -3.930 -2.454) 4.633 3.733 ( 0.000 -3.537 -2.828) 4.528 3.939 ( 0.000 -5.678 -1.809) 5.959 4.056 ( 0.000 -3.636 -0.192) 3.641 4.061 ( 0.000 -3.526 -1.036) 3.675 4.368 ( -0.000 3.949 3.980) 5.607 6.132 ( -0.000 1.966 2.920) 3.520 6.163 ( -0.000 3.563 1.255) 3.778 6.201 ( -0.000 0.900 1.925) 2.125 6.310 ( -0.000 0.808 1.512) 1.714 8.637 ( 0.000 0.219 -0.626) 0.664 8.741 ( 0.000 -0.466 -0.398) 0.612 8.780 ( 0.000 -2.489 0.406) 2.522 8.832 ( -0.000 0.860 -0.228) 0.890 15.579 ( -0.000 -0.000 0.254) 0.254 15.663 ( 0.000 0.208 -0.093) 0.228 15.774 ( 0.000 -1.459 -0.049) 1.460 15.839 ( 0.000 -2.185 0.356) 2.213 17.809 ( 0.000 3.017 -1.859) 3.544 17.838 ( 0.000 1.726 -1.936) 2.594 18.304 ( -0.000 0.145 0.881) 0.892 18.363 ( -0.000 1.663 -0.379) 1.705======================= Grid point 23 (14/70) =======================q-point: (-0.46 -0.04 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.682 ( 2.311 -4.225 -1.230) 4.970 0.864 ( -4.162 -4.601 -10.733) 12.397 1.511 ( -4.255 8.416 -3.465) 10.047 1.641 ( -1.179 -3.541 4.492) 5.840 1.763 ( 2.837 -11.020 -12.385) 16.819 1.866 ( 2.006 1.250 -1.959) 3.069 2.188 ( 10.659 -0.570 -1.278) 10.750 2.339 ( 3.456 -10.226 -0.916) 10.833 2.497 ( 7.137 -4.468 1.925) 8.638 2.636 ( -4.218 3.392 11.261) 12.494 2.690 ( 5.820 -8.102 4.640) 11.002 2.900 ( 0.151 6.562 -2.828) 7.147 3.026 ( 2.917 3.897 -5.897) 7.647 3.094 ( 1.762 -4.838 -1.247) 5.297 3.548 ( 1.947 -6.594 -2.163) 7.207 3.624 ( 4.691 -10.565 -7.812) 13.952 3.809 ( -5.449 -4.349 -1.272) 7.087 3.948 ( 12.633 -7.283 -4.073) 15.140 4.075 ( 7.014 -10.362 0.053) 12.513 4.451 ( -2.040 5.013 6.938) 8.799 6.147 ( -4.073 3.806 4.759) 7.330 6.201 ( -3.986 5.272 3.170) 7.330 6.241 ( -1.503 2.592 6.404) 7.071 6.339 ( -0.847 2.729 4.531) 5.357 8.651 ( 0.439 0.764 -1.321) 1.588 8.697 ( 0.550 -3.482 -1.080) 3.687 8.760 ( 0.716 -0.766 0.191) 1.066 8.835 ( -0.611 0.379 -0.172) 0.739 15.615 ( 3.247 0.249 0.420) 3.284 15.691 ( 1.813 -0.206 0.037) 1.825 15.721 ( 0.602 -3.659 -0.003) 3.708 15.766 ( -0.519 -3.723 0.619) 3.809 17.876 ( -0.951 3.036 -5.406) 6.273 17.900 ( -2.001 5.818 -4.207) 7.454 18.277 ( -3.723 1.981 1.770) 4.573 18.365 ( -4.918 4.100 -0.047) 6.403======================= Grid point 26 (15/70) =======================q-point: ( 0.54 -0.04 -0.39)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.724 ( -0.860 -2.557 2.802) 3.890 1.004 ( -7.688 3.126 0.977) 8.357 1.318 ( 8.824 -10.024 3.444) 13.791 1.734 ( -4.559 -1.068 -1.897) 5.053 1.850 ( 0.069 -3.416 1.498) 3.730 1.891 ( -0.062 0.269 1.338) 1.367 2.255 ( -6.529 17.115 2.412) 18.477 2.418 ( -0.302 6.208 4.123) 7.459 2.566 ( -0.701 10.352 -2.450) 10.661 2.580 ( 3.107 -8.704 -7.237) 11.739 2.798 ( 0.679 -1.253 0.902) 1.687 2.815 ( -2.628 5.102 -1.787) 6.010 2.957 ( 2.244 4.348 1.910) 5.252 3.173 ( -2.277 5.031 0.401) 5.537 3.654 ( -3.396 -0.038 0.640) 3.456 3.781 ( -4.748 3.893 4.582) 7.661 3.882 ( -2.337 -7.337 0.479) 7.715 4.063 ( -3.725 10.807 0.720) 11.454 4.232 ( -5.170 8.415 0.931) 9.920 4.359 ( 3.726 -0.650 -3.589) 5.214 6.087 ( 1.784 -4.067 -2.408) 5.052 6.113 ( 3.126 -3.894 -0.563) 5.025 6.197 ( 1.420 -1.682 -2.494) 3.327 6.296 ( 1.296 -1.960 -1.618) 2.853 8.642 ( 0.130 0.645 0.617) 0.901 8.743 ( -0.592 0.196 0.450) 0.769 8.784 ( -2.035 0.474 -0.393) 2.126 8.828 ( 0.657 -0.364 0.150) 0.766 15.611 ( 0.118 3.003 -0.153) 3.009 15.687 ( 0.171 2.251 -0.001) 2.258 15.774 ( -1.432 0.071 0.067) 1.435 15.829 ( -2.053 -0.949 -0.335) 2.287 17.806 ( 2.584 -0.137 1.840) 3.175 17.835 ( 1.474 -0.146 1.958) 2.455 18.253 ( 0.494 -4.968 -0.976) 5.087 18.304 ( 1.870 -5.827 0.193) 6.122======================= Grid point 27 (16/70) =======================q-point: ( 0.54 -0.04 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.791 ( -0.671 0.671 10.458) 10.501 0.805 ( -6.800 6.800 -6.180) 11.431 1.382 ( 7.747 -7.747 9.759) 14.672 1.649 ( -1.510 1.510 -3.658) 4.236 1.748 ( 2.053 -2.053 6.049) 6.710 1.984 ( -5.473 5.473 1.648) 7.913 2.299 ( 4.179 -4.179 -4.397) 7.367 2.393 ( -8.728 8.728 4.095) 13.004 2.646 ( -8.371 8.371 -1.936) 11.996 2.668 ( -5.630 5.630 -4.866) 9.331 2.783 ( 8.933 -8.933 3.781) 13.187 2.863 ( -9.195 9.195 -6.186) 14.400 3.055 ( 0.747 -0.747 5.046) 5.155 3.207 ( -7.584 7.584 -0.548) 10.739 3.587 ( -3.361 3.361 0.610) 4.792 3.716 ( 3.077 -3.077 1.989) 4.785 3.805 ( -10.132 10.132 6.513) 15.739 4.195 ( -10.140 10.140 6.280) 15.655 4.201 ( -7.195 7.195 -4.629) 11.179 4.404 ( 2.234 -2.234 -4.669) 5.637 6.064 ( 4.170 -4.170 -3.029) 6.629 6.114 ( 4.565 -4.565 -1.219) 6.570 6.187 ( 3.704 -3.704 -5.686) 7.731 6.291 ( 3.749 -3.749 -4.024) 6.656 8.656 ( -0.257 0.257 1.178) 1.232 8.723 ( -1.908 1.908 1.127) 2.924 8.778 ( -0.974 0.974 -0.603) 1.504 8.824 ( 0.323 -0.323 0.062) 0.461 15.667 ( -1.265 1.265 0.083) 1.791 15.728 ( -1.999 1.999 -0.253) 2.838 15.753 ( -1.167 1.167 -0.194) 1.662 15.762 ( -1.710 1.710 -0.421) 2.454 17.847 ( 2.115 -2.115 4.229) 5.180 17.860 ( 1.562 -1.562 4.199) 4.745 18.193 ( 4.390 -4.390 -2.090) 6.551 18.252 ( 6.039 -6.039 -0.528) 8.557======================= Grid point 29 (17/70) =======================q-point: ( 0.38 -0.05 0.05)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.795 ( -0.000 6.286 1.133) 6.387 0.875 ( -0.000 11.252 -1.700) 11.380 1.466 ( -0.000 -3.360 1.329) 3.613 1.782 ( -0.000 4.340 3.952) 5.870 1.810 ( -0.000 3.987 2.089) 4.502 1.819 ( -0.000 7.788 3.825) 8.676 2.018 ( 0.000 -6.264 -2.311) 6.677 2.242 ( -0.000 4.610 4.908) 6.734 2.576 ( 0.000 -2.660 -6.239) 6.783 2.721 ( 0.000 -1.088 -1.095) 1.543 2.847 ( 0.000 2.881 -2.320) 3.699 2.892 ( 0.000 -0.377 -1.869) 1.907 2.914 ( 0.000 -8.031 -10.200) 12.982 3.125 ( 0.000 4.459 -2.100) 4.929 3.553 ( -0.000 8.296 7.387) 11.108 3.634 ( -0.000 6.380 7.359) 9.739 3.889 ( -0.000 8.667 2.809) 9.111 4.055 ( -0.000 4.374 0.469) 4.399 4.076 ( 0.000 3.585 -2.103) 4.156 4.464 ( 0.000 -7.269 -5.465) 9.095 6.156 ( 0.000 -7.260 0.158) 7.262 6.201 ( 0.000 -6.051 -2.644) 6.603 6.217 ( 0.000 -4.347 -0.048) 4.347 6.350 ( 0.000 -3.466 -2.435) 4.236 8.624 ( -0.000 0.931 0.740) 1.189 8.732 ( -0.000 1.152 0.548) 1.275 8.785 ( -0.000 1.744 -0.068) 1.745 8.832 ( 0.000 -0.331 -0.296) 0.444 15.583 ( 0.000 -0.479 -0.205) 0.521 15.662 ( -0.000 -0.022 0.063) 0.067 15.775 ( -0.000 1.450 -0.133) 1.456 15.844 ( -0.000 1.606 -0.210) 1.620 17.772 ( -0.000 0.540 1.966) 2.039 17.797 ( -0.000 1.678 2.367) 2.901 18.317 ( 0.000 -1.710 -0.382) 1.753 18.355 ( -0.000 -0.787 0.352) 0.862======================= Grid point 30 (18/70) =======================q-point: ( 0.38 -0.05 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 295Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.790 ( -0.620 -2.552 -2.334) 3.514 1.085 ( -1.636 4.303 -9.065) 10.167 1.404 ( -4.513 7.741 -4.316) 9.946 1.685 ( -0.583 -7.212 2.231) 7.572 1.869 ( -0.907 5.406 3.827) 6.686 1.885 ( -0.182 1.851 -2.314) 2.969 2.244 ( 16.669 0.761 5.005) 17.421 2.422 ( 4.961 2.280 2.717) 6.099 2.512 ( -4.494 -3.940 -2.979) 6.678 2.579 ( 2.237 -6.747 -1.750) 7.320 2.775 ( 6.397 -8.664 1.792) 10.918 2.864 ( -3.893 2.953 -4.375) 6.559 3.027 ( 5.280 5.386 -5.343) 9.243 3.199 ( 4.715 -2.002 -2.109) 5.539 3.631 ( 0.132 -2.241 2.446) 3.320 3.784 ( 3.084 4.002 4.578) 6.819 3.920 ( -5.071 -1.327 -3.017) 6.048 4.062 ( 9.366 -3.387 -0.158) 9.961 4.266 ( 8.877 -2.627 -1.818) 9.434 4.339 ( -0.501 -3.239 -1.701) 3.693 6.029 ( -2.911 -1.385 3.549) 4.795 6.094 ( -3.393 0.714 1.575) 3.809 6.149 ( -1.536 -2.718 2.186) 3.811 6.273 ( -2.629 -1.779 0.831) 3.281 8.653 ( 0.594 1.204 -0.490) 1.429 8.745 ( 0.187 0.467 0.299) 0.585 8.780 ( 0.547 -2.437 -0.081) 2.499 8.832 ( -0.513 0.433 -0.229) 0.710 15.608 ( 3.224 -0.157 0.097) 3.229 15.687 ( 2.091 0.164 -0.016) 2.098 15.776 ( 0.084 -1.254 -0.118) 1.262 15.823 ( -0.852 -2.686 0.278) 2.832 17.837 ( -0.096 5.725 -1.429) 5.902 17.866 ( -0.084 5.270 -1.287) 5.425 18.235 ( -5.173 -0.816 0.896) 5.313 18.304 ( -6.181 1.536 0.224) 6.373======================= Grid point 31 (19/70) =======================q-point: (-0.62 -0.05 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.741 ( 5.347 -5.347 -0.538) 7.580 1.082 ( -1.254 1.254 -18.772) 18.856 1.486 ( 2.120 -2.120 10.627) 11.041 1.581 ( -6.493 6.493 -10.489) 13.940 1.901 ( -1.557 1.557 -7.299) 7.624 2.024 ( 0.852 -0.852 -2.217) 2.523 2.186 ( -6.079 6.079 6.482) 10.767 2.503 ( 10.302 -10.302 -8.013) 16.627 2.535 ( 5.543 -5.543 8.209) 11.350 2.600 ( 8.927 -8.927 3.856) 13.201 2.721 ( 7.482 -7.482 8.596) 13.633 2.862 ( -7.158 7.158 -3.249) 10.631 3.159 ( -1.583 1.583 -6.326) 6.710 3.250 ( 7.018 -7.018 -4.518) 10.905 3.562 ( 3.684 -3.684 2.311) 5.700 3.769 ( -3.631 3.631 -1.371) 5.315 3.939 ( 8.499 -8.499 -7.072) 13.945 4.097 ( 5.827 -5.827 5.088) 9.685 4.295 ( 7.963 -7.963 -4.247) 12.035 4.346 ( 1.894 -1.894 1.534) 3.087 5.999 ( -2.173 2.173 3.656) 4.776 6.077 ( -1.739 1.739 5.944) 6.433 6.097 ( -3.145 3.145 0.598) 4.488 6.215 ( -2.645 2.645 3.903) 5.406 8.676 ( 0.068 -0.068 -0.971) 0.976 8.747 ( 1.235 -1.235 -1.344) 2.204 8.763 ( 0.876 -0.876 0.960) 1.568 8.824 ( -0.247 0.247 0.147) 0.379 15.671 ( 1.437 -1.437 -0.329) 2.058 15.720 ( 1.909 -1.909 0.586) 2.763 15.751 ( 1.489 -1.489 -0.044) 2.106 15.756 ( 1.726 -1.726 0.225) 2.451 17.920 ( -3.368 3.368 -3.478) 5.898 17.943 ( -2.720 2.720 -4.819) 6.166 18.149 ( -4.338 4.338 2.622) 6.672 18.231 ( -6.252 6.252 1.717) 9.007======================= Grid point 34 (20/70) =======================q-point: ( 0.38 -0.05 -0.24)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 295Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.623 ( -4.840 2.752 2.451) 6.083 0.760 ( -11.388 4.378 3.428) 12.673 1.431 ( 1.999 -4.846 4.400) 6.844 1.514 ( -6.738 -2.922 9.901) 12.328 1.780 ( -7.693 5.044 -7.046) 11.588 1.848 ( 1.014 3.232 0.208) 3.394 2.144 ( -0.893 6.002 4.359) 7.472 2.299 ( -4.006 4.675 2.789) 6.758 2.537 ( -4.054 5.537 -2.375) 7.262 2.780 ( -3.962 4.302 -5.152) 7.794 2.811 ( -3.868 0.113 -4.849) 6.204 2.869 ( 7.916 -6.619 0.538) 10.333 2.960 ( -1.585 -0.589 -0.656) 1.813 3.111 ( -5.225 6.576 -2.517) 8.768 3.466 ( -10.357 12.052 5.450) 16.799 3.521 ( -6.127 1.139 1.651) 6.447 3.780 ( -6.917 3.518 5.244) 9.366 3.849 ( -9.128 2.304 2.559) 9.756 4.098 ( -8.172 7.799 -1.226) 11.362 4.573 ( 5.828 -2.587 -5.815) 8.630 6.213 ( 5.201 -5.690 -2.524) 8.112 6.261 ( 7.922 -5.160 -3.036) 9.929 6.357 ( 5.273 -1.312 -5.985) 8.084 6.422 ( 5.061 -1.007 -4.108) 6.595 8.623 ( 0.453 0.458 1.696) 1.814 8.679 ( -3.752 0.310 0.798) 3.849 8.761 ( -1.529 0.978 0.070) 1.816 8.832 ( 0.276 -0.443 0.080) 0.528 15.623 ( 0.465 2.784 -0.429) 2.855 15.691 ( -0.029 2.317 -0.016) 2.317 15.724 ( -3.364 0.522 -0.335) 3.420 15.776 ( -3.938 -0.618 -0.436) 4.010 17.784 ( 0.969 -0.533 4.268) 4.409 17.807 ( 3.952 -1.876 5.695) 7.181 18.306 ( 2.024 -3.404 -1.288) 4.165 18.357 ( 4.066 -4.374 0.692) 6.012======================= Grid point 36 (21/70) =======================q-point: ( 0.23 -0.06 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.566 ( -0.000 12.429 2.652) 12.709 0.611 ( -0.000 15.463 1.547) 15.541 1.238 ( -0.000 22.626 8.531) 24.181 1.539 ( 0.000 -6.499 2.267) 6.883 1.737 ( -0.000 0.795 0.498) 0.938 1.879 ( 0.000 5.135 -5.374) 7.433 2.068 ( -0.000 2.270 5.774) 6.204 2.184 ( 0.000 -7.168 -1.485) 7.321 2.569 ( 0.000 7.209 -3.504) 8.016 2.819 ( -0.000 2.963 -0.797) 3.068 2.829 ( 0.000 -1.413 -2.621) 2.978 2.947 ( 0.000 0.390 -2.923) 2.948 3.051 ( 0.000 9.647 -5.266) 10.991 3.186 ( -0.000 13.538 4.904) 14.399 3.257 ( 0.000 -4.915 -7.561) 9.018 3.345 ( -0.000 6.437 9.220) 11.245 3.624 ( -0.000 12.005 -2.718) 12.309 3.889 ( -0.000 6.937 4.168) 8.093 4.016 ( -0.000 6.181 -1.743) 6.422 4.685 ( 0.000 -6.126 -3.203) 6.913 6.343 ( 0.000 -6.177 -1.299) 6.312 6.362 ( 0.000 -10.789 -1.722) 10.925 6.450 ( 0.000 -10.579 -5.275) 11.821 6.490 ( 0.000 -4.850 -2.668) 5.535 8.585 ( -0.000 0.439 1.682) 1.739 8.669 ( -0.000 3.961 0.503) 3.993 8.748 ( -0.000 2.203 0.198) 2.212 8.837 ( 0.000 -0.012 -0.177) 0.177 15.602 ( 0.000 -0.754 -0.434) 0.870 15.661 ( -0.000 -0.120 0.206) 0.238 15.734 ( -0.000 3.355 -0.844) 3.459 15.788 ( -0.000 4.208 -0.011) 4.208 17.707 ( -0.000 -1.437 6.425) 6.583 17.724 ( -0.000 0.062 2.493) 2.494 18.358 ( 0.000 -0.969 -0.662) 1.173 18.384 ( 0.000 -3.465 0.846) 3.566======================= Grid point 37 (22/70) =======================q-point: ( 0.23 -0.06 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.782 ( 0.902 5.767 1.054) 5.931 0.977 ( 3.140 16.564 -3.581) 17.235 1.454 ( 0.251 0.616 -8.070) 8.098 1.560 ( 0.425 12.408 6.332) 13.937 1.820 ( -3.702 -8.123 2.374) 9.237 1.870 ( 6.287 0.277 1.659) 6.508 2.139 ( 8.524 3.574 0.172) 9.244 2.262 ( 6.175 5.704 3.448) 9.086 2.635 ( -1.415 -0.524 -1.394) 2.054 2.680 ( -8.117 -5.790 0.749) 9.999 2.888 ( 0.627 1.272 -2.937) 3.261 2.962 ( 0.991 -3.116 -1.833) 3.749 3.062 ( 1.162 2.518 -6.520) 7.085 3.247 ( 7.051 2.677 -1.890) 7.776 3.502 ( 3.744 7.063 5.943) 9.961 3.594 ( 8.500 0.646 1.294) 8.622 3.892 ( 0.327 8.614 -0.347) 8.627 3.988 ( 4.502 8.534 1.616) 9.783 4.243 ( 8.629 5.289 -0.243) 10.124 4.531 ( -1.917 -7.220 -3.333) 8.180 6.103 ( -3.726 -9.805 0.576) 10.504 6.130 ( -5.501 -5.346 -0.072) 7.672 6.272 ( -0.671 -9.869 -1.497) 10.005 6.359 ( -3.325 -5.722 -1.109) 6.710 8.615 ( 0.563 2.134 0.647) 2.299 8.722 ( 0.073 1.453 0.401) 1.509 8.790 ( 0.722 0.985 0.090) 1.224 8.836 ( -0.461 0.172 -0.423) 0.649 15.617 ( 2.876 -0.630 -0.132) 2.947 15.687 ( 2.464 -0.129 0.013) 2.467 15.778 ( -0.008 1.221 -0.223) 1.241 15.837 ( -0.844 1.266 -0.065) 1.523 17.736 ( 0.110 4.521 1.662) 4.818 17.759 ( 0.153 3.887 1.360) 4.121 18.267 ( -4.744 -3.179 0.305) 5.719 18.301 ( -5.254 -0.896 -0.280) 5.337======================= Grid point 38 (23/70) =======================q-point: ( 0.23 -0.06 0.35)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.898 ( 7.844 -0.356 -3.573) 8.627 1.311 ( -1.190 8.076 -6.990) 10.747 1.418 ( 3.207 -5.912 -3.734) 7.693 1.642 ( -3.051 3.065 -3.501) 5.564 1.845 ( 1.799 11.494 -2.587) 11.918 1.977 ( 4.087 0.645 -0.942) 4.243 2.204 ( -12.469 -7.944 0.515) 14.793 2.343 ( 2.071 2.662 10.704) 11.223 2.566 ( 2.360 6.217 2.963) 7.280 2.645 ( 4.619 -4.024 5.011) 7.914 2.872 ( 7.887 -11.141 -2.256) 13.836 2.909 ( 2.872 -3.498 -2.923) 5.388 3.223 ( 1.215 5.033 -7.359) 8.998 3.423 ( 10.376 -2.372 -3.395) 11.173 3.575 ( -3.993 3.111 4.994) 7.111 3.646 ( -0.108 -2.698 3.908) 4.750 4.049 ( 8.759 2.938 -2.443) 9.556 4.245 ( 5.983 -6.391 -1.177) 8.834 4.390 ( 2.577 -1.475 -1.542) 3.346 4.440 ( 6.198 -2.022 -0.542) 6.542 5.938 ( -0.643 -1.492 1.646) 2.313 6.003 ( -2.263 -0.717 1.579) 2.851 6.070 ( -3.800 -3.017 0.314) 4.862 6.165 ( -6.366 -3.114 1.020) 7.160 8.677 ( 1.156 1.845 -0.295) 2.198 8.735 ( -0.316 0.144 0.719) 0.798 8.804 ( 1.150 -1.229 -0.426) 1.737 8.825 ( -0.159 -0.434 0.007) 0.462 15.681 ( 3.551 0.284 -0.224) 3.569 15.728 ( 1.691 -0.480 0.185) 1.768 15.785 ( 0.846 -0.999 -0.076) 1.311 15.806 ( -0.343 -2.464 -0.064) 2.489 17.868 ( 1.103 6.796 -1.140) 6.979 17.890 ( 1.009 8.131 -0.571) 8.214 18.088 ( -7.874 -1.864 0.709) 8.123 18.135 ( -9.556 -0.230 0.789) 9.591======================= Grid point 42 (24/70) =======================q-point: ( 0.23 -0.06 -0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.427 ( -7.742 7.742 4.820) 11.963 0.493 ( -8.462 8.462 3.979) 12.611 0.921 ( -17.191 17.191 11.316) 26.816 1.593 ( 4.896 -4.896 0.325) 6.932 1.809 ( -1.779 1.779 -4.581) 5.226 1.887 ( -2.107 2.107 -0.356) 3.001 1.896 ( -7.237 7.237 3.476) 10.809 2.295 ( 3.589 -3.589 -0.116) 5.076 2.522 ( -2.975 2.975 -0.518) 4.239 2.696 ( -9.027 9.027 -9.424) 15.867 2.827 ( -1.690 1.690 -1.804) 2.994 2.853 ( -2.231 2.231 1.686) 3.578 3.018 ( -5.134 5.134 0.888) 7.315 3.059 ( 7.701 -7.701 2.470) 11.167 3.187 ( -17.533 17.533 -0.081) 24.795 3.473 ( -1.798 1.798 -6.458) 6.940 3.502 ( -9.767 9.767 -1.311) 13.875 3.755 ( 0.851 -0.851 2.995) 3.227 3.974 ( -6.194 6.194 -0.854) 8.801 4.747 ( 3.196 -3.196 -3.086) 5.472 6.360 ( 5.371 -5.371 -1.867) 7.822 6.467 ( 6.260 -6.260 -2.787) 9.282 6.539 ( 2.553 -2.553 -4.068) 5.439 6.613 ( 1.733 -1.733 -8.397) 8.747 8.591 ( -2.801 2.801 0.415) 3.983 8.606 ( 1.717 -1.717 3.628) 4.365 8.722 ( -1.503 1.503 0.402) 2.163 8.838 ( 0.335 -0.335 0.020) 0.474 15.635 ( -0.717 0.717 -0.373) 1.081 15.667 ( -1.854 1.854 -1.416) 2.980 15.702 ( -1.771 1.771 -0.004) 2.505 15.706 ( -1.450 1.450 0.221) 2.063 17.726 ( 0.789 -0.789 3.316) 3.499 17.749 ( 4.504 -4.504 10.067) 11.913 18.360 ( 1.536 -1.536 -0.523) 2.234 18.416 ( 3.098 -3.098 0.744) 4.444======================= Grid point 43 (25/70) =======================q-point: ( 0.07 -0.07 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.268 ( -0.000 15.295 0.000) 15.295 0.268 ( -0.000 14.071 0.000) 14.071 0.629 ( -0.000 30.892 0.000) 30.892 1.622 ( 0.000 -4.377 -0.000) 4.377 1.742 ( 0.000 -1.026 -0.000) 1.026 1.854 ( -0.000 1.541 0.000) 1.541 1.896 ( -0.000 10.421 0.000) 10.421 2.346 ( 0.000 -7.926 -0.000) 7.926 2.502 ( -0.000 4.325 0.000) 4.325 2.755 ( -0.000 3.592 0.000) 3.592 2.833 ( -0.000 2.447 0.000) 2.447 2.887 ( -0.000 9.258 0.000) 9.258 2.920 ( -0.000 11.691 0.000) 11.691 2.933 ( -0.000 2.667 0.000) 2.667 3.160 ( -0.000 0.822 0.000) 0.822 3.415 ( 0.000 -5.026 -0.000) 5.026 3.644 ( -0.000 5.752 0.000) 5.752 3.693 ( -0.000 0.738 0.000) 0.738 3.921 ( -0.000 4.852 0.000) 4.852 4.807 ( 0.000 -3.322 -0.000) 3.322 6.460 ( 0.000 -3.878 -0.000) 3.878 6.562 ( 0.000 -6.751 -0.000) 6.751 6.598 ( 0.000 -3.050 -0.000) 3.050 6.747 ( 0.000 -10.016 -0.000) 10.016 8.554 ( -0.000 0.127 0.000) 0.127 8.572 ( -0.000 4.524 0.000) 4.524 8.702 ( -0.000 1.787 0.000) 1.787 8.842 ( 0.000 -0.215 -0.000) 0.215 15.621 ( 0.000 -0.572 -0.000) 0.572 15.660 ( 0.000 -0.063 -0.000) 0.063 15.693 ( -0.000 2.334 0.000) 2.334 15.700 ( -0.000 3.803 0.000) 3.803 17.614 ( -0.000 0.316 0.000) 0.316 17.705 ( 0.000 -0.628 -0.000) 0.628 18.380 ( 0.000 -0.720 -0.000) 0.720 18.440 ( 0.000 -2.726 -0.000) 2.726======================= Grid point 44 (26/70) =======================q-point: ( 0.07 -0.07 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.604 ( 1.526 8.780 0.000) 8.911 0.664 ( 6.994 17.154 0.000) 18.525 1.192 ( 6.684 18.523 0.000) 19.692 1.566 ( 5.742 -1.666 -0.000) 5.979 1.838 ( 7.989 -0.749 -0.000) 8.024 1.935 ( -4.387 -4.373 0.000) 6.194 1.966 ( 1.597 10.093 0.000) 10.219 2.227 ( 0.316 -2.107 -0.000) 2.131 2.595 ( 0.970 3.705 0.000) 3.830 2.811 ( -2.548 -6.558 -0.000) 7.035 2.857 ( 3.106 3.742 0.000) 4.863 2.987 ( -9.480 2.009 0.000) 9.691 3.012 ( -2.993 11.177 0.000) 11.571 3.124 ( 10.926 3.972 -0.000) 11.626 3.457 ( 18.436 12.765 -0.000) 22.424 3.496 ( 7.040 -3.307 -0.000) 7.777 3.740 ( -0.010 6.472 0.000) 6.472 3.758 ( -0.375 8.699 0.000) 8.707 4.115 ( 7.067 7.411 0.000) 10.241 4.689 ( -2.651 -5.689 -0.000) 6.277 6.259 ( -6.935 -6.737 0.000) 9.669 6.320 ( -5.563 -11.019 -0.000) 12.344 6.488 ( -3.123 -5.695 -0.000) 6.496 6.529 ( -1.392 -12.791 -0.000) 12.867 8.569 ( 0.414 1.342 0.000) 1.404 8.664 ( 0.523 4.071 0.000) 4.104 8.757 ( 1.154 2.155 0.000) 2.445 8.836 ( -0.354 0.022 0.000) 0.355 15.633 ( 2.311 -0.722 -0.000) 2.422 15.691 ( 3.042 -0.289 -0.000) 3.056 15.742 ( -0.052 2.701 0.000) 2.701 15.780 ( -0.512 4.236 0.000) 4.267 17.637 ( 0.367 2.286 0.000) 2.316 17.699 ( -0.058 0.841 0.000) 0.843 18.332 ( -3.234 -1.732 0.000) 3.668 18.337 ( -3.763 -4.113 -0.000) 5.575======================= Grid point 45 (27/70) =======================q-point: ( 0.07 -0.07 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.788 ( 5.758 9.281 0.000) 10.922 1.159 ( 9.234 15.691 0.000) 18.207 1.546 ( 3.050 8.431 0.000) 8.966 1.655 ( -4.273 -11.687 -0.000) 12.444 1.801 ( 12.177 4.936 -0.000) 13.140 1.913 ( -0.380 -0.649 -0.000) 0.752 2.203 ( -2.752 0.117 0.000) 2.755 2.277 ( 4.557 9.799 0.000) 10.807 2.442 ( -13.225 -7.603 0.000) 15.255 2.666 ( 3.095 -1.479 -0.000) 3.431 2.992 ( 6.480 -0.307 -0.000) 6.488 2.998 ( 5.112 -1.326 -0.000) 5.281 3.179 ( -1.061 9.544 0.000) 9.603 3.396 ( 7.635 0.178 -0.000) 7.637 3.502 ( 0.085 1.448 0.000) 1.451 3.694 ( 3.121 -2.623 -0.000) 4.077 3.977 ( 7.062 6.617 -0.000) 9.678 4.160 ( 13.275 12.525 -0.000) 18.251 4.407 ( 7.850 5.309 -0.000) 9.477 4.508 ( -3.785 -6.349 -0.000) 7.392 6.017 ( -4.255 -7.554 -0.000) 8.670 6.028 ( -4.546 -3.673 0.000) 5.845 6.216 ( -6.299 -10.336 -0.000) 12.104 6.261 ( -7.219 -6.687 0.000) 9.841 8.628 ( 1.488 2.637 0.000) 3.028 8.724 ( 0.403 0.843 0.000) 0.934 8.810 ( 1.249 0.645 -0.000) 1.406 8.832 ( -0.192 0.073 0.000) 0.206 15.679 ( 2.812 0.172 -0.000) 2.817 15.739 ( 2.253 -0.730 -0.000) 2.368 15.786 ( 0.794 1.031 0.000) 1.301 15.822 ( -0.589 1.061 0.000) 1.213 17.736 ( 1.875 6.060 0.000) 6.344 17.761 ( 1.597 4.461 0.000) 4.739 18.148 ( -6.801 -4.427 0.000) 8.115 18.175 ( -7.573 -3.454 0.000) 8.323======================= Grid point 46 (28/70) =======================q-point: ( 0.07 -0.07 0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.167 ( -8.109 -9.900 0.000) 12.797 1.167 ( 9.900 8.109 0.000) 12.797 1.675 ( 2.441 -4.723 0.000) 5.317 1.675 ( 4.723 -2.441 0.000) 5.317 1.936 ( -13.583 -1.253 0.000) 13.641 1.936 ( 1.253 13.583 0.000) 13.641 2.086 ( -3.104 -2.161 0.000) 3.782 2.086 ( 2.161 3.104 0.000) 3.782 2.598 ( -4.186 -5.440 -0.000) 6.864 2.598 ( 5.440 4.186 -0.000) 6.864 3.051 ( 6.336 -6.425 0.000) 9.024 3.051 ( 6.425 -6.336 0.000) 9.024 3.333 ( -5.899 2.514 0.000) 6.412 3.333 ( -2.514 5.899 0.000) 6.412 3.635 ( 0.674 -5.733 0.000) 5.773 3.635 ( 5.733 -0.674 0.000) 5.773 4.259 ( -4.576 -9.490 -0.000) 10.536 4.259 ( 9.490 4.576 -0.000) 10.536 4.499 ( -0.786 -4.813 -0.000) 4.877 4.499 ( 4.813 0.786 -0.000) 4.877 5.955 ( -1.383 -3.458 -0.000) 3.724 5.955 ( 3.458 1.383 -0.000) 3.724 6.031 ( -4.820 -1.084 0.000) 4.941 6.031 ( 1.084 4.820 0.000) 4.941 8.705 ( -1.713 -1.193 0.000) 2.087 8.705 ( 1.193 1.713 0.000) 2.087 8.829 ( 0.465 -0.653 -0.000) 0.802 8.829 ( 0.653 -0.465 -0.000) 0.802 15.733 ( -0.459 -1.463 -0.000) 1.533 15.733 ( 1.463 0.459 -0.000) 1.533 15.813 ( 0.411 -1.390 -0.000) 1.449 15.813 ( 1.390 -0.411 -0.000) 1.449 17.923 ( -3.355 -0.213 0.000) 3.362 17.923 ( 0.213 3.355 0.000) 3.362 17.945 ( -5.542 0.167 0.000) 5.545 17.945 ( -0.167 5.542 0.000) 5.545======================= Grid point 51 (29/70) =======================q-point: (-0.08 -0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.208 ( 0.000 0.000 -10.503) 10.503 0.208 ( 0.000 0.000 -10.503) 10.503 0.430 ( 0.000 0.000 -23.363) 23.363 1.677 ( 0.000 0.000 -0.587) 0.587 1.677 ( 0.000 0.000 -0.587) 0.587 1.772 ( 0.000 0.000 -2.128) 2.128 1.772 ( 0.000 0.000 -2.128) 2.128 1.876 ( 0.000 0.000 -3.024) 3.024 2.456 ( -0.000 -0.000 0.669) 0.669 2.456 ( -0.000 -0.000 0.669) 0.669 2.701 ( 0.000 0.000 -1.682) 1.682 2.797 ( 0.000 0.000 -0.739) 0.739 2.797 ( 0.000 0.000 -0.739) 0.739 2.948 ( 0.000 0.000 -4.779) 4.779 3.226 ( 0.000 0.000 -6.623) 6.623 3.226 ( 0.000 0.000 -6.623) 6.623 3.427 ( -0.000 -0.000 11.519) 11.519 3.763 ( 0.000 0.000 -3.527) 3.527 3.850 ( -0.000 -0.000 2.144) 2.144 4.811 ( -0.000 -0.000 2.996) 2.996 6.474 ( -0.000 -0.000 2.539) 2.539 6.474 ( -0.000 -0.000 2.539) 2.539 6.595 ( -0.000 -0.000 3.516) 3.516 6.595 ( -0.000 -0.000 3.516) 3.516 8.528 ( 0.000 0.000 -0.583) 0.583 8.690 ( 0.000 0.000 -0.587) 0.587 8.718 ( -0.000 -0.000 0.061) 0.061 8.848 ( 0.000 0.000 -0.395) 0.395 15.618 ( -0.000 -0.000 0.849) 0.849 15.618 ( -0.000 -0.000 0.849) 0.849 15.666 ( 0.000 0.000 -0.485) 0.485 15.666 ( 0.000 0.000 -0.485) 0.485 17.745 ( 0.000 0.000 -3.363) 3.363 18.084 ( 0.000 0.000 -0.809) 0.809 18.385 ( -0.000 -0.000 0.294) 0.294 18.477 ( 0.000 0.000 -0.921) 0.921======================= Grid point 53 (30/70) =======================q-point: (-0.08 -0.08 0.37)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.726 ( 4.915 4.915 -8.455) 10.946 0.827 ( 12.116 12.116 4.653) 17.755 1.392 ( 6.595 6.595 -3.494) 9.960 1.508 ( 1.274 1.274 14.076) 14.191 1.816 ( -5.121 -5.121 0.608) 7.267 2.029 ( 9.969 9.969 2.048) 14.247 2.125 ( 2.832 2.832 -11.762) 12.425 2.243 ( 0.573 0.573 -3.985) 4.066 2.652 ( -0.623 -0.623 -0.158) 0.895 2.664 ( -7.368 -7.368 -0.864) 10.455 2.935 ( 2.815 2.815 0.029) 3.982 2.954 ( 3.633 3.633 5.788) 7.740 2.990 ( 6.573 6.573 -0.231) 9.298 3.303 ( 8.311 8.311 2.212) 11.960 3.508 ( -0.783 -0.783 -0.720) 1.321 3.724 ( -0.380 -0.380 -0.242) 0.590 3.771 ( 10.489 10.489 4.287) 15.440 3.933 ( 14.340 14.340 -6.351) 21.251 4.268 ( 8.260 8.260 0.168) 11.682 4.586 ( -4.784 -4.784 3.183) 7.477 6.123 ( -6.029 -6.029 0.590) 8.547 6.170 ( -7.998 -7.998 1.054) 11.360 6.364 ( -6.824 -6.824 3.120) 10.142 6.401 ( -7.368 -7.368 1.609) 10.543 8.601 ( 1.136 1.136 -1.388) 2.122 8.696 ( 2.117 2.117 -0.336) 3.013 8.786 ( 1.554 1.554 -0.017) 2.198 8.828 ( -0.118 -0.118 0.223) 0.278 15.669 ( 1.082 1.082 0.092) 1.534 15.739 ( 1.486 1.486 0.497) 2.160 15.758 ( 1.198 1.198 -0.084) 1.696 15.778 ( 1.787 1.787 0.310) 2.546 17.696 ( 1.046 1.046 -3.579) 3.873 17.726 ( 1.004 1.004 -1.924) 2.391 18.244 ( -4.871 -4.871 0.418) 6.902 18.251 ( -4.983 -4.983 0.017) 7.048======================= Grid point 54 (31/70) =======================q-point: (-0.08 -0.08 0.51)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.996 ( 8.665 8.665 -3.235) 12.674 1.198 ( 2.719 2.719 9.521) 10.268 1.580 ( 0.872 0.872 17.402) 17.445 1.600 ( -0.822 -0.822 2.362) 2.633 1.646 ( 6.854 6.854 -1.239) 9.772 2.081 ( -8.222 -8.222 -2.996) 12.008 2.182 ( -0.404 -0.404 -1.975) 2.056 2.218 ( -6.060 -6.060 -6.942) 11.029 2.516 ( 9.758 9.758 -6.784) 15.378 2.735 ( -1.100 -1.100 -5.294) 5.518 3.036 ( 2.134 2.134 3.049) 4.290 3.062 ( 1.205 1.205 5.628) 5.880 3.227 ( 5.417 5.417 -2.734) 8.134 3.406 ( -3.954 -3.954 -2.822) 6.263 3.568 ( 4.958 4.958 2.809) 7.553 3.696 ( -1.821 -1.821 1.259) 2.867 4.115 ( 8.269 8.269 1.489) 11.789 4.389 ( -5.744 -5.744 2.433) 8.479 4.413 ( 8.527 8.527 -1.781) 12.190 4.519 ( 3.066 3.066 0.123) 4.338 5.954 ( -1.587 -1.587 -0.018) 2.244 5.981 ( -0.463 -0.463 -0.693) 0.954 6.068 ( -6.722 -6.722 0.739) 9.535 6.121 ( -6.691 -6.691 -0.392) 9.471 8.671 ( 2.086 2.086 -0.603) 3.011 8.728 ( -0.521 -0.521 -0.384) 0.830 8.827 ( 0.503 0.503 0.199) 0.739 8.830 ( 0.160 0.160 0.249) 0.336 15.715 ( 1.223 1.223 0.070) 1.731 15.753 ( -0.539 -0.539 0.045) 0.764 15.805 ( 0.970 0.970 0.193) 1.385 15.820 ( 0.312 0.312 0.286) 0.526 17.810 ( 4.711 4.711 -0.779) 6.707 17.824 ( 4.076 4.076 -0.765) 5.815 18.022 ( -5.913 -5.913 -0.043) 8.363 18.033 ( -6.236 -6.236 0.293) 8.824======================= Grid point 58 (32/70) =======================q-point: (-0.24 -0.10 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.454 ( 0.000 -7.025 -6.082) 9.292 0.573 ( 0.000 -8.024 -11.352) 13.901 1.015 ( 0.000 -18.157 -16.198) 24.332 1.679 ( 0.000 0.255 -1.025) 1.057 1.755 ( -0.000 1.657 1.789) 2.438 1.787 ( 0.000 4.575 -3.626) 5.837 1.950 ( 0.000 -17.117 -1.000) 17.146 2.250 ( 0.000 -16.683 5.712) 17.634 2.289 ( -0.000 8.720 3.058) 9.241 2.555 ( 0.000 -13.747 4.362) 14.422 2.800 ( 0.000 -1.097 0.067) 1.099 2.896 ( 0.000 -2.521 -3.902) 4.645 2.935 ( 0.000 -3.069 -7.347) 7.962 3.099 ( 0.000 -6.380 -8.357) 10.514 3.140 ( -0.000 4.110 9.960) 10.774 3.421 ( 0.000 -4.234 -9.450) 10.355 3.464 ( 0.000 -8.019 -6.062) 10.053 3.816 ( 0.000 -4.072 0.777) 4.145 3.850 ( -0.000 -5.540 3.494) 6.550 4.694 ( -0.000 3.471 5.875) 6.824 6.376 ( -0.000 2.722 4.538) 5.292 6.402 ( -0.000 1.850 7.080) 7.317 6.463 ( -0.000 3.995 5.607) 6.885 6.480 ( -0.000 2.265 5.686) 6.121 8.577 ( 0.000 -2.989 -1.174) 3.212 8.681 ( 0.000 2.531 -1.169) 2.788 8.720 ( 0.000 -1.425 -0.776) 1.623 8.848 ( 0.000 0.725 -0.446) 0.851 15.597 ( -0.000 0.209 0.963) 0.985 15.640 ( 0.000 -3.826 0.881) 3.927 15.672 ( 0.000 0.295 -0.397) 0.495 15.708 ( 0.000 -3.164 0.036) 3.164 17.819 ( 0.000 1.415 -5.743) 5.914 17.985 ( 0.000 9.561 -5.790) 11.177 18.364 ( -0.000 1.108 0.844) 1.393 18.468 ( -0.000 2.876 -1.093) 3.077======================= Grid point 61 (33/70) =======================q-point: (-0.24 -0.10 0.52)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 295Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.837 ( 3.806 8.583 6.577) 11.463 1.037 ( 6.772 2.423 -5.590) 9.109 1.232 ( 0.723 -0.648 12.828) 12.865 1.647 ( 8.596 -0.212 -6.479) 10.767 1.697 ( -3.629 -7.705 1.561) 8.658 2.030 ( -5.292 7.463 2.580) 9.506 2.317 ( 1.536 -8.088 -0.013) 8.233 2.459 ( 7.555 10.518 -8.233) 15.346 2.503 ( -4.999 -7.393 -3.671) 9.650 2.755 ( 2.590 8.123 -3.460) 9.201 2.850 ( -1.049 5.919 6.744) 9.034 2.989 ( -0.108 1.747 -0.623) 1.858 3.071 ( 2.224 9.333 3.160) 10.101 3.353 ( 2.560 8.995 3.562) 10.007 3.586 ( 3.351 -5.237 -4.206) 7.507 3.697 ( 0.005 -1.202 0.508) 1.305 3.922 ( 7.336 8.602 -0.154) 11.307 4.256 ( 6.060 12.378 -3.452) 14.208 4.381 ( 1.609 3.234 3.301) 4.893 4.420 ( -1.478 1.783 1.914) 3.005 6.017 ( -3.980 -4.757 0.345) 6.212 6.037 ( -3.138 -3.661 -0.304) 4.831 6.169 ( -5.881 -5.752 2.114) 8.493 6.249 ( -5.032 -5.891 0.969) 7.808 8.650 ( 1.306 1.505 -0.829) 2.158 8.738 ( 0.908 0.351 -0.613) 1.150 8.806 ( 0.763 1.006 0.309) 1.300 8.823 ( -0.105 -0.105 0.222) 0.268 15.675 ( 0.080 2.907 0.097) 2.909 15.738 ( -0.489 2.232 0.090) 2.287 15.781 ( 1.243 0.807 0.084) 1.484 15.814 ( 1.281 -0.855 0.348) 1.579 17.780 ( 1.933 1.282 -1.705) 2.879 17.802 ( 2.391 1.076 -1.964) 3.276 18.148 ( -3.510 -6.989 0.518) 7.838 18.164 ( -2.939 -7.847 0.235) 8.382======================= Grid point 62 (34/70) =======================q-point: (-0.24 -0.10 -0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.978 ( -6.048 6.048 1.446) 8.675 1.095 ( -0.625 0.625 12.519) 12.550 1.411 ( 2.115 -2.115 10.539) 10.955 1.434 ( 3.233 -3.233 -1.288) 4.750 1.915 ( 1.106 -1.106 -0.109) 1.569 1.956 ( 4.210 -4.210 -4.728) 7.603 2.068 ( -6.570 6.570 0.950) 9.340 2.412 ( 9.698 -9.698 -1.768) 13.828 2.754 ( -3.943 3.943 -6.902) 8.873 2.816 ( -2.314 2.314 -5.043) 6.012 2.959 ( -3.927 3.927 1.262) 5.696 2.975 ( -3.710 3.710 0.461) 5.268 3.187 ( -6.313 6.313 1.972) 9.143 3.514 ( -5.642 5.642 3.270) 8.623 3.520 ( 8.037 -8.037 -0.772) 11.392 3.644 ( 0.944 -0.944 0.866) 1.591 4.187 ( -3.864 3.864 3.478) 6.477 4.223 ( -1.530 1.530 -0.635) 2.255 4.492 ( -3.413 3.413 -0.501) 4.852 4.511 ( -2.746 2.746 0.537) 3.921 5.955 ( -0.227 0.228 -0.169) 0.363 5.999 ( 1.872 -1.872 -1.460) 3.023 6.016 ( 0.522 -0.522 0.242) 0.777 6.085 ( 3.514 -3.514 -1.760) 5.271 8.697 ( -0.933 0.933 0.027) 1.320 8.735 ( 0.855 -0.855 -0.709) 1.402 8.818 ( -0.853 0.853 0.250) 1.232 8.826 ( -0.171 0.171 0.219) 0.326 15.719 ( -1.049 1.049 0.296) 1.512 15.745 ( 0.197 -0.197 -0.254) 0.377 15.806 ( -0.827 0.827 0.305) 1.209 15.807 ( -0.733 0.733 0.078) 1.040 17.871 ( -1.080 1.080 1.230) 1.961 17.893 ( -0.492 0.492 1.270) 1.448 17.982 ( 3.826 -3.826 -1.490) 5.612 17.999 ( 5.167 -5.167 -1.155) 7.398======================= Grid point 66 (35/70) =======================q-point: (-0.39 -0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.675 ( 0.000 -7.790 -2.065) 8.059 0.910 ( 0.000 -1.745 -14.458) 14.563 1.516 ( 0.000 -13.830 5.003) 14.707 1.669 ( 0.000 8.625 -3.688) 9.380 1.779 ( 0.000 -1.835 -1.778) 2.555 1.825 ( 0.000 -6.822 -13.006) 14.686 2.073 ( -0.000 6.575 3.819) 7.604 2.273 ( 0.000 -7.838 -2.815) 8.329 2.413 ( 0.000 -12.796 3.339) 13.224 2.625 ( -0.000 -0.776 5.523) 5.577 2.758 ( -0.000 2.266 10.859) 11.093 2.823 ( 0.000 0.194 -2.049) 2.058 2.989 ( 0.000 6.129 -5.563) 8.278 3.104 ( 0.000 -0.898 -4.608) 4.695 3.494 ( 0.000 -11.585 -8.387) 14.302 3.655 ( 0.000 -4.113 -4.298) 5.949 3.764 ( 0.000 -10.684 -4.197) 11.479 3.930 ( 0.000 -8.587 0.142) 8.588 3.947 ( 0.000 -7.729 -0.789) 7.769 4.472 ( -0.000 5.667 7.421) 9.337 6.199 ( -0.000 4.132 6.536) 7.732 6.231 ( -0.000 1.929 5.240) 5.584 6.262 ( -0.000 5.752 4.363) 7.219 6.337 ( -0.000 1.768 4.110) 4.474 8.645 ( 0.000 0.200 -1.469) 1.482 8.694 ( 0.000 -3.106 -0.738) 3.192 8.753 ( 0.000 -0.712 -0.001) 0.712 8.842 ( 0.000 0.454 -0.258) 0.522 15.579 ( -0.000 0.016 0.680) 0.680 15.670 ( 0.000 0.452 -0.230) 0.507 15.718 ( 0.000 -4.350 0.023) 4.350 15.772 ( 0.000 -3.971 0.691) 4.030 17.885 ( 0.000 3.449 -5.550) 6.534 17.921 ( 0.000 7.311 -4.034) 8.350 18.316 ( -0.000 1.191 1.507) 1.921 18.416 ( -0.000 3.491 -0.371) 3.510======================= Grid point 67 (36/70) =======================q-point: (-0.39 -0.11 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.582 ( 4.372 -4.372 -0.345) 6.192 0.810 ( 3.295 -3.295 -12.037) 12.907 1.422 ( 9.927 -9.927 -7.746) 16.034 1.677 ( -1.185 1.185 -4.280) 4.597 1.730 ( -8.679 8.679 -6.550) 13.912 1.898 ( 0.293 -0.293 -2.801) 2.831 1.986 ( 13.393 -13.393 -0.558) 18.949 2.256 ( 1.924 -1.924 0.968) 2.888 2.423 ( 4.822 -4.822 4.659) 8.259 2.467 ( 10.094 -10.094 2.387) 14.473 2.752 ( -7.178 7.178 8.833) 13.456 2.920 ( 5.773 -5.773 -1.842) 8.370 3.049 ( -3.406 3.406 -5.609) 7.394 3.115 ( -1.883 1.883 -8.148) 8.572 3.391 ( 10.123 -10.123 -10.175) 17.564 3.484 ( 0.131 -0.131 -1.925) 1.934 3.751 ( 1.068 -1.068 0.032) 1.510 3.788 ( 9.868 -9.868 -9.520) 16.893 3.883 ( 7.943 -7.943 4.661) 12.161 4.532 ( -3.051 3.051 7.993) 9.083 6.216 ( -3.182 3.182 6.315) 7.754 6.274 ( -0.842 0.842 8.245) 8.330 6.297 ( -4.118 4.118 4.829) 7.565 6.377 ( -0.774 0.774 5.982) 6.081 8.630 ( 2.334 -2.334 -1.704) 3.715 8.680 ( -1.264 1.264 -0.839) 1.974 8.743 ( 0.825 -0.825 -0.561) 1.294 8.847 ( -0.710 0.710 -0.177) 1.019 15.614 ( 1.456 -1.456 0.593) 2.143 15.631 ( 2.385 -2.385 0.718) 3.448 15.701 ( 1.090 -1.090 0.012) 1.541 15.707 ( 1.130 -1.130 0.044) 1.599 17.924 ( -1.846 1.846 -6.896) 7.373 18.015 ( -5.124 5.124 -4.383) 8.469 18.321 ( -2.148 2.148 1.574) 3.422 18.445 ( -3.636 3.636 -0.208) 5.146======================= Grid point 70 (37/70) =======================q-point: ( 0.61 -0.11 -0.32)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.781 ( -0.195 7.625 2.487) 8.023 1.011 ( -11.029 -0.490 -5.830) 12.485 1.219 ( 9.201 -1.082 8.947) 12.879 1.648 ( 1.252 -8.063 -2.941) 8.673 1.794 ( -6.629 0.663 7.685) 10.171 1.956 ( 7.120 4.874 -4.647) 9.801 2.286 ( -3.062 -12.682 -2.864) 13.357 2.543 ( -0.064 5.753 1.909) 6.062 2.623 ( -1.146 3.657 7.207) 8.162 2.723 ( 1.252 6.075 -6.446) 8.945 2.799 ( -4.655 10.378 0.454) 11.383 2.986 ( -1.557 6.903 -4.001) 8.129 3.030 ( -0.313 4.763 2.139) 5.231 3.316 ( -2.987 9.007 -0.005) 9.490 3.653 ( -2.529 -1.215 1.639) 3.249 3.679 ( 0.842 -8.292 0.142) 8.336 3.961 ( -4.701 9.437 3.250) 11.032 4.263 ( -0.925 4.904 -3.376) 6.025 4.348 ( -2.911 6.272 1.351) 7.045 4.404 ( -2.422 6.104 -0.109) 6.568 6.003 ( 1.698 -3.957 -1.205) 4.472 6.040 ( 2.564 -3.110 -0.007) 4.030 6.126 ( 1.920 -5.290 -2.359) 6.102 6.224 ( 2.345 -5.402 -1.681) 6.125 8.663 ( -0.310 1.486 0.570) 1.622 8.748 ( -0.408 0.185 0.368) 0.580 8.799 ( -1.197 0.982 -0.357) 1.589 8.822 ( 0.220 -0.143 0.047) 0.266 15.675 ( -0.003 3.032 0.051) 3.032 15.735 ( 0.236 2.181 -0.169) 2.200 15.781 ( -1.214 0.802 0.096) 1.458 15.808 ( -1.655 -0.889 -0.272) 1.899 17.812 ( 1.113 1.011 1.737) 2.298 17.839 ( 0.586 0.777 1.911) 2.145 18.131 ( 1.677 -7.121 -1.200) 7.414 18.161 ( 2.801 -8.320 -0.295) 8.784======================= Grid point 73 (38/70) =======================q-point: ( 0.45 -0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.816 ( 0.000 -3.858 -0.011) 3.858 1.094 ( 0.000 10.519 -11.285) 15.427 1.524 ( -0.000 8.910 -1.225) 8.994 1.626 ( 0.000 -13.276 3.820) 13.815 1.896 ( -0.000 -2.615 1.929) 3.250 1.902 ( 0.000 1.879 -0.962) 2.111 2.034 ( -0.000 8.914 7.203) 11.461 2.329 ( 0.000 0.448 -2.381) 2.423 2.500 ( 0.000 -2.202 -4.779) 5.262 2.671 ( 0.000 -4.838 -0.483) 4.862 2.714 ( 0.000 -11.362 -0.598) 11.378 2.873 ( 0.000 0.499 -3.909) 3.941 2.959 ( 0.000 6.521 -4.644) 8.006 3.170 ( 0.000 0.322 -2.160) 2.184 3.627 ( -0.000 0.527 4.522) 4.552 3.737 ( -0.000 2.079 2.739) 3.439 3.949 ( 0.000 -2.963 0.132) 2.966 4.074 ( 0.000 -2.615 -1.442) 2.986 4.100 ( 0.000 -1.338 -2.406) 2.753 4.347 ( 0.000 -3.851 -1.842) 4.269 6.062 ( -0.000 -2.004 4.349) 4.789 6.144 ( -0.000 0.142 0.800) 0.812 6.148 ( -0.000 -2.623 3.347) 4.252 6.296 ( 0.000 -2.025 0.218) 2.037 8.647 ( 0.000 1.313 -0.522) 1.413 8.743 ( -0.000 0.471 0.288) 0.552 8.775 ( 0.000 -2.718 -0.020) 2.718 8.838 ( 0.000 0.617 -0.337) 0.703 15.574 ( -0.000 -0.433 0.232) 0.492 15.665 ( -0.000 0.349 -0.095) 0.362 15.776 ( 0.000 -1.303 -0.120) 1.308 15.832 ( 0.000 -2.846 0.351) 2.868 17.839 ( -0.000 6.126 -1.357) 6.275 17.868 ( -0.000 5.452 -1.244) 5.593 18.288 ( -0.000 -0.910 0.784) 1.202 18.367 ( -0.000 1.638 0.041) 1.639======================= Grid point 74 (39/70) =======================q-point: (-0.55 -0.12 0.26)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 295Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.687 ( -0.010 -6.437 -0.860) 6.494 1.124 ( -2.891 -3.153 -13.509) 14.170 1.444 ( 1.108 -0.837 5.078) 5.264 1.702 ( -4.866 8.388 -7.053) 11.990 1.894 ( 9.030 -1.666 -2.664) 9.561 1.955 ( -3.340 3.195 -4.316) 6.324 2.240 ( 11.565 -2.635 -3.712) 12.429 2.334 ( 1.426 -13.239 1.090) 13.360 2.423 ( 3.216 -0.417 6.594) 7.348 2.489 ( 0.476 -2.328 1.196) 2.660 2.605 ( 2.348 -8.623 4.564) 10.035 2.964 ( 1.213 6.395 -3.393) 7.341 3.128 ( 0.832 -2.763 -2.345) 3.718 3.159 ( 2.285 6.408 -7.099) 9.833 3.543 ( -2.118 -6.115 1.805) 6.718 3.762 ( 7.142 -6.904 -5.655) 11.430 3.860 ( -4.915 -3.903 -2.741) 6.849 3.940 ( 9.782 -7.381 1.841) 12.392 4.139 ( 7.786 -9.223 -5.147) 13.121 4.333 ( -0.296 1.611 4.979) 5.241 6.043 ( -2.153 2.003 5.974) 6.659 6.108 ( -1.144 0.138 6.616) 6.715 6.158 ( -2.717 3.205 2.385) 4.832 6.261 ( -1.553 0.358 3.615) 3.951 8.673 ( 0.197 0.963 -1.075) 1.457 8.719 ( 1.024 -3.259 -1.205) 3.622 8.755 ( 0.266 0.224 0.264) 0.436 8.836 ( -0.706 0.192 0.203) 0.759 15.607 ( 3.743 0.049 0.322) 3.757 15.690 ( 1.354 -0.398 0.035) 1.412 15.723 ( 0.605 -4.171 -0.109) 4.216 15.755 ( -0.339 -3.252 0.547) 3.315 17.967 ( -1.506 6.699 -3.154) 7.556 17.979 ( -1.272 6.093 -5.448) 8.272 18.242 ( -4.325 1.542 1.934) 4.982 18.356 ( -5.540 3.755 1.103) 6.783======================= Grid point 78 (40/70) =======================q-point: ( 0.45 -0.12 -0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.731 ( -6.762 6.762 -3.260) 10.103 0.865 ( -7.728 7.728 3.147) 11.373 1.305 ( 5.992 -5.992 -4.544) 9.615 1.518 ( -3.168 3.168 9.386) 10.400 1.789 ( 4.495 -4.495 -2.857) 6.970 1.985 ( -10.145 10.145 -1.853) 14.466 2.297 ( -1.265 1.265 5.338) 5.629 2.323 ( -4.481 4.481 4.043) 7.517 2.655 ( -3.459 3.459 0.202) 4.896 2.685 ( 7.562 -7.562 1.420) 10.788 2.826 ( -2.820 2.820 -6.867) 7.941 2.945 ( -7.306 7.306 -1.935) 10.512 2.979 ( -2.886 2.886 1.854) 4.483 3.255 ( -7.251 7.251 -3.233) 10.752 3.542 ( -1.579 1.579 2.821) 3.598 3.717 ( 1.729 -1.729 -0.921) 2.613 3.728 ( -11.280 11.280 0.887) 15.977 4.066 ( -12.429 12.429 7.374) 19.062 4.255 ( -8.223 8.223 -1.463) 11.721 4.504 ( 4.447 -4.447 -5.353) 8.259 6.105 ( 5.296 -5.296 -1.430) 7.626 6.143 ( 6.570 -6.570 -1.720) 9.449 6.287 ( 5.569 -5.569 -4.883) 9.267 6.358 ( 5.316 -5.316 -3.006) 8.096 8.631 ( -0.567 0.567 1.582) 1.774 8.706 ( -2.100 2.100 0.727) 3.057 8.785 ( -1.308 1.308 -0.189) 1.859 8.824 ( 0.218 -0.218 -0.100) 0.324 15.668 ( -1.144 1.144 -0.075) 1.620 15.732 ( -1.863 1.863 -0.261) 2.647 15.757 ( -1.065 1.065 -0.214) 1.521 15.770 ( -1.740 1.740 -0.471) 2.505 17.772 ( 0.796 -0.796 3.949) 4.106 17.781 ( 0.094 -0.094 4.032) 4.034 18.226 ( 4.447 -4.447 -1.421) 6.447 18.254 ( 5.673 -5.673 0.164) 8.024======================= Grid point 80 (41/70) =======================q-point: ( 0.30 -0.13 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.775 ( -0.000 7.714 0.910) 7.767 0.946 ( -0.000 18.519 -4.469) 19.051 1.447 ( -0.000 -1.300 0.741) 1.496 1.599 ( -0.000 15.439 8.243) 17.502 1.778 ( -0.000 3.352 1.201) 3.561 1.852 ( 0.000 -10.251 -0.578) 10.268 2.049 ( 0.000 -6.804 -1.066) 6.887 2.178 ( -0.000 11.244 1.527) 11.347 2.663 ( 0.000 1.076 -2.690) 2.897 2.748 ( 0.000 -5.082 -1.684) 5.354 2.904 ( 0.000 5.595 -3.387) 6.540 2.953 ( 0.000 0.734 -3.924) 3.992 3.046 ( 0.000 -11.407 -4.309) 12.194 3.215 ( 0.000 1.512 -5.392) 5.600 3.415 ( -0.000 9.128 6.528) 11.222 3.490 ( -0.000 8.523 7.097) 11.091 3.863 ( -0.000 10.527 -0.774) 10.556 4.026 ( -0.000 6.250 2.783) 6.842 4.115 ( 0.000 3.571 -1.746) 3.975 4.550 ( 0.000 -7.587 -3.418) 8.321 6.143 ( 0.000 -10.863 0.926) 10.902 6.213 ( 0.000 -6.888 0.302) 6.895 6.247 ( 0.000 -9.057 -2.008) 9.277 6.389 ( 0.000 -5.341 -1.544) 5.559 8.610 ( -0.000 2.077 0.616) 2.166 8.723 ( -0.000 1.334 0.386) 1.389 8.783 ( -0.000 1.154 0.197) 1.171 8.841 ( 0.000 0.275 -0.544) 0.610 15.586 ( 0.000 -0.861 -0.111) 0.868 15.661 ( -0.000 0.146 0.028) 0.149 15.779 ( -0.000 1.174 -0.248) 1.200 15.846 ( -0.000 1.309 -0.017) 1.309 17.736 ( -0.000 4.351 1.790) 4.705 17.758 ( -0.000 3.832 1.449) 4.097 18.315 ( 0.000 -2.755 0.374) 2.781 18.355 ( 0.000 -0.052 -0.216) 0.223======================= Grid point 81 (42/70) =======================q-point: ( 0.30 -0.13 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.814 ( 0.978 -2.189 -0.760) 2.515 1.290 ( 0.318 15.099 -10.693) 18.505 1.449 ( -4.123 -7.757 -0.547) 8.802 1.673 ( 3.405 1.468 -0.746) 3.783 1.774 ( 1.274 9.565 5.116) 10.922 1.931 ( 0.571 3.837 -1.827) 4.288 2.119 ( 15.069 -1.299 6.084) 16.303 2.405 ( -1.123 2.970 0.141) 3.178 2.562 ( -3.554 -1.585 -1.949) 4.352 2.616 ( -2.899 -5.360 -1.193) 6.209 2.749 ( 4.033 -13.691 0.577) 14.284 2.937 ( -4.450 0.796 -2.896) 5.369 3.139 ( 8.146 5.188 -5.785) 11.258 3.248 ( 5.771 -1.661 -3.360) 6.882 3.586 ( 2.553 -1.985 2.216) 3.920 3.646 ( 0.675 6.727 8.681) 11.003 3.976 ( -1.740 0.634 -2.680) 3.258 4.073 ( 8.085 -1.242 -0.673) 8.207 4.289 ( 8.765 -0.861 -0.796) 8.843 4.393 ( -0.940 -6.655 -2.962) 7.345 5.965 ( -1.654 -4.022 2.953) 5.257 6.057 ( -2.851 -2.716 1.973) 4.404 6.125 ( -1.492 -4.253 0.561) 4.541 6.263 ( -3.458 -4.040 0.344) 5.329 8.661 ( 0.529 2.283 -0.385) 2.375 8.735 ( 0.141 0.192 0.636) 0.679 8.785 ( 0.660 -1.407 -0.315) 1.586 8.835 ( -0.691 -0.279 -0.145) 0.759 15.607 ( 3.454 -0.362 0.038) 3.473 15.687 ( 1.964 0.165 -0.013) 1.971 15.778 ( 0.066 -1.136 -0.079) 1.141 15.819 ( -0.701 -3.153 0.147) 3.233 17.859 ( 0.065 7.692 -0.911) 7.746 17.882 ( -0.012 8.869 -0.458) 8.881 18.222 ( -5.347 -1.467 0.498) 5.567 18.298 ( -6.511 0.559 0.335) 6.543======================= Grid point 82 (43/70) =======================q-point: ( 0.30 -0.13 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.829 ( 5.742 -5.742 -8.282) 11.599 1.243 ( 6.663 -6.663 10.652) 14.221 1.468 ( -4.960 4.960 -16.761) 18.170 1.741 ( -5.832 5.832 -5.415) 9.867 2.002 ( -1.485 1.485 -3.644) 4.205 2.075 ( -0.745 0.745 -3.659) 3.808 2.087 ( -4.733 4.733 3.466) 7.538 2.355 ( 3.025 -3.025 10.861) 11.673 2.521 ( 7.615 -7.615 4.072) 11.513 2.565 ( 6.168 -6.168 7.264) 11.351 2.674 ( 7.416 -7.416 -9.167) 13.929 2.883 ( -2.681 2.681 1.153) 3.964 3.298 ( 0.210 -0.210 -8.574) 8.579 3.350 ( 3.449 -3.449 -5.938) 7.684 3.511 ( 4.567 -4.567 3.273) 7.240 3.696 ( -4.228 4.228 8.793) 10.633 4.048 ( 7.063 -7.063 -4.233) 10.848 4.067 ( 5.868 -5.868 -1.342) 8.406 4.342 ( 4.026 -4.026 -0.821) 5.753 4.351 ( 6.094 -6.094 -1.730) 8.791 5.939 ( -0.282 0.282 2.367) 2.401 5.976 ( -0.066 0.066 4.469) 4.470 6.093 ( -2.244 2.244 -0.275) 3.186 6.151 ( -2.028 2.028 2.882) 4.065 8.695 ( -0.069 0.069 -1.073) 1.078 8.740 ( -0.018 0.018 1.252) 1.253 8.775 ( 1.264 -1.264 -1.434) 2.292 8.817 ( 0.071 -0.071 0.657) 0.665 15.680 ( 1.618 -1.618 -0.579) 2.360 15.707 ( 1.830 -1.830 0.770) 2.701 15.753 ( 1.724 -1.724 -0.065) 2.440 15.753 ( 1.775 -1.775 0.043) 2.510 17.981 ( -3.764 3.764 -3.157) 6.189 18.034 ( -4.339 4.339 -4.802) 7.791 18.096 ( -4.243 4.243 2.955) 6.688 18.187 ( -6.128 6.128 3.053) 9.188======================= Grid point 88 (44/70) =======================q-point: ( 0.14 -0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.539 ( -0.000 13.702 0.000) 13.702 0.600 ( -0.000 19.162 0.000) 19.162 1.157 ( -0.000 23.155 0.000) 23.155 1.517 ( 0.000 -5.787 -0.000) 5.787 1.733 ( -0.000 0.416 0.000) 0.416 1.944 ( -0.000 8.468 0.000) 8.468 1.996 ( 0.000 -1.605 -0.000) 1.605 2.197 ( 0.000 -7.424 -0.000) 7.424 2.604 ( -0.000 5.579 0.000) 5.579 2.832 ( -0.000 4.862 0.000) 4.862 2.846 ( 0.000 -1.810 -0.000) 1.810 2.978 ( -0.000 1.567 0.000) 1.567 3.130 ( -0.000 12.840 0.000) 12.840 3.175 ( -0.000 13.519 0.000) 13.519 3.215 ( -0.000 5.184 0.000) 5.184 3.294 ( 0.000 -7.870 -0.000) 7.870 3.741 ( -0.000 5.279 0.000) 5.279 3.790 ( -0.000 9.288 0.000) 9.288 4.033 ( -0.000 6.133 0.000) 6.133 4.715 ( 0.000 -6.006 -0.000) 6.006 6.355 ( 0.000 -6.805 -0.000) 6.805 6.377 ( 0.000 -11.994 -0.000) 11.994 6.508 ( 0.000 -13.571 -0.000) 13.571 6.516 ( 0.000 -5.281 -0.000) 5.281 8.566 ( -0.000 1.239 0.000) 1.239 8.665 ( -0.000 4.285 0.000) 4.285 8.746 ( -0.000 2.383 0.000) 2.383 8.840 ( -0.000 0.130 0.000) 0.130 15.606 ( 0.000 -0.939 -0.000) 0.939 15.659 ( -0.000 0.003 0.000) 0.003 15.745 ( -0.000 2.657 0.000) 2.657 15.786 ( -0.000 4.446 0.000) 4.446 17.635 ( -0.000 2.286 0.000) 2.286 17.701 ( -0.000 0.631 0.000) 0.631 18.365 ( 0.000 -0.673 -0.000) 0.673 18.375 ( 0.000 -3.658 -0.000) 3.658======================= Grid point 89 (45/70) =======================q-point: ( 0.14 -0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 175Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.761 ( -1.178 6.439 0.000) 6.546 1.025 ( 3.925 19.791 0.000) 20.176 1.495 ( 4.232 12.735 0.000) 13.419 1.566 ( 7.510 3.206 -0.000) 8.165 1.752 ( -4.861 -13.039 -0.000) 13.916 1.858 ( 4.581 2.516 -0.000) 5.226 2.165 ( 6.901 -4.609 -0.000) 8.299 2.211 ( 3.034 13.557 0.000) 13.892 2.649 ( -2.311 1.162 0.000) 2.587 2.670 ( -9.026 -7.073 0.000) 11.467 2.930 ( 0.189 3.419 0.000) 3.424 2.959 ( -2.569 -6.280 -0.000) 6.785 3.181 ( 10.995 1.945 -0.000) 11.166 3.208 ( -2.359 7.930 0.000) 8.274 3.465 ( 6.440 0.663 -0.000) 6.474 3.567 ( 9.944 1.271 -0.000) 10.025 3.918 ( -1.767 7.191 0.000) 7.405 3.956 ( 6.570 11.726 0.000) 13.442 4.245 ( 8.416 5.379 -0.000) 9.988 4.564 ( -2.001 -7.151 -0.000) 7.425 6.097 ( -3.436 -11.055 -0.000) 11.576 6.130 ( -5.601 -6.090 -0.000) 8.274 6.287 ( -0.708 -11.380 -0.000) 11.402 6.369 ( -3.728 -6.269 -0.000) 7.294 8.609 ( 0.539 2.680 0.000) 2.734 8.718 ( 0.070 1.442 0.000) 1.444 8.789 ( 0.820 0.891 0.000) 1.211 8.840 ( -0.567 0.285 0.000) 0.635 15.618 ( 2.896 -0.724 -0.000) 2.985 15.687 ( 2.472 -0.104 -0.000) 2.474 15.781 ( -0.031 1.031 0.000) 1.031 15.838 ( -0.790 1.228 0.000) 1.460 17.718 ( 0.274 6.415 0.000) 6.421 17.746 ( 0.223 4.348 0.000) 4.354 18.263 ( -4.662 -3.238 0.000) 5.676 18.305 ( -5.216 -1.020 0.000) 5.315======================= Grid point 90 (46/70) =======================q-point: ( 0.14 -0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 175Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.941 ( 10.302 5.998 -0.000) 11.921 1.320 ( -6.678 -11.251 -0.000) 13.083 1.510 ( 8.058 9.075 0.000) 12.136 1.674 ( -1.860 4.581 0.000) 4.944 1.934 ( 11.792 8.238 -0.000) 14.385 1.957 ( -0.916 5.043 0.000) 5.126 2.193 ( -2.293 -1.309 0.000) 2.641 2.217 ( -13.887 -6.118 0.000) 15.174 2.527 ( 0.796 5.731 0.000) 5.786 2.593 ( 2.927 -5.703 -0.000) 6.410 2.892 ( 9.202 -8.044 -0.000) 12.222 2.944 ( 2.889 -4.877 -0.000) 5.669 3.349 ( -0.325 8.222 0.000) 8.228 3.419 ( 5.691 1.903 -0.000) 6.001 3.506 ( 0.721 -0.726 -0.000) 1.023 3.608 ( 2.306 -6.628 -0.000) 7.018 4.076 ( 8.156 3.213 -0.000) 8.766 4.257 ( 7.024 -4.489 -0.000) 8.336 4.408 ( 1.045 -2.102 -0.000) 2.347 4.444 ( 5.969 -1.860 -0.000) 6.253 5.921 ( 0.130 -2.090 -0.000) 2.094 5.987 ( -2.104 -2.165 -0.000) 3.019 6.068 ( -3.524 -2.906 0.000) 4.568 6.155 ( -6.702 -4.024 0.000) 7.818 8.681 ( 1.115 2.610 0.000) 2.838 8.727 ( -0.403 -0.367 0.000) 0.545 8.808 ( 1.225 -0.657 -0.000) 1.390 8.825 ( -0.242 -0.929 -0.000) 0.960 15.684 ( 3.728 0.392 -0.000) 3.748 15.726 ( 1.512 -0.662 -0.000) 1.651 15.786 ( 0.886 -1.044 -0.000) 1.369 15.807 ( -0.219 -2.534 -0.000) 2.543 17.881 ( 1.335 7.746 0.000) 7.860 17.894 ( 1.078 9.959 0.000) 10.018 18.082 ( -8.025 -2.286 0.000) 8.344 18.127 ( -9.942 -1.517 0.000) 10.057======================= Grid point 103 (47/70) =======================q-point: (-0.17 -0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 70Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.381 ( 0.000 0.000 -7.838) 7.838 0.381 ( 0.000 0.000 -7.838) 7.838 0.876 ( 0.000 0.000 -24.405) 24.405 1.677 ( -0.000 -0.000 0.438) 0.438 1.677 ( -0.000 -0.000 0.438) 0.438 1.837 ( 0.000 0.000 -4.500) 4.500 1.837 ( 0.000 0.000 -4.500) 4.500 1.954 ( 0.000 0.000 -5.120) 5.120 2.412 ( -0.000 -0.000 4.026) 4.026 2.412 ( -0.000 -0.000 4.026) 4.026 2.752 ( 0.000 0.000 -3.787) 3.787 2.874 ( 0.000 0.000 -7.793) 7.793 2.874 ( 0.000 0.000 -7.793) 7.793 3.074 ( 0.000 0.000 -8.452) 8.452 3.191 ( -0.000 -0.000 13.314) 13.314 3.376 ( 0.000 0.000 -8.921) 8.921 3.376 ( 0.000 0.000 -8.921) 8.921 3.780 ( -0.000 -0.000 1.930) 1.930 3.791 ( -0.000 -0.000 4.155) 4.155 4.728 ( -0.000 -0.000 5.845) 5.845 6.403 ( -0.000 -0.000 5.103) 5.103 6.403 ( -0.000 -0.000 5.103) 5.103 6.503 ( -0.000 -0.000 6.066) 6.066 6.503 ( -0.000 -0.000 6.066) 6.066 8.546 ( 0.000 0.000 -1.379) 1.379 8.705 ( 0.000 0.000 -0.961) 0.961 8.716 ( -0.000 -0.000 0.085) 0.085 8.857 ( 0.000 0.000 -0.493) 0.493 15.599 ( -0.000 -0.000 1.066) 1.066 15.599 ( -0.000 -0.000 1.066) 1.066 15.675 ( 0.000 0.000 -0.438) 0.438 15.675 ( 0.000 0.000 -0.438) 0.438 17.834 ( 0.000 0.000 -6.078) 6.078 18.106 ( 0.000 0.000 -1.548) 1.548 18.376 ( -0.000 -0.000 0.634) 0.634 18.499 ( 0.000 0.000 -1.219) 1.219======================= Grid point 106 (48/70) =======================q-point: (-0.17 -0.17 0.60)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.999 ( 5.444 5.444 9.334) 12.100 1.078 ( 1.762 1.762 -4.909) 5.505 1.272 ( 4.725 4.725 14.138) 15.637 1.541 ( -7.600 -7.600 3.524) 11.311 1.726 ( 8.327 8.327 -6.589) 13.494 2.096 ( -9.192 -9.192 0.782) 13.022 2.170 ( 2.280 2.280 3.134) 4.497 2.328 ( -6.811 -6.811 -4.252) 10.529 2.673 ( 9.536 9.536 -8.849) 16.131 2.849 ( 1.074 1.074 -5.748) 5.945 2.961 ( 2.880 2.880 4.596) 6.141 3.008 ( 0.310 0.310 0.072) 0.445 3.240 ( 6.027 6.027 1.597) 8.672 3.454 ( -5.065 -5.065 -2.392) 7.552 3.507 ( 5.582 5.582 3.049) 8.463 3.665 ( -2.233 -2.233 1.867) 3.668 4.098 ( 7.939 7.939 -0.130) 11.229 4.330 ( -4.352 -4.352 3.682) 7.172 4.453 ( 6.501 6.501 -2.255) 9.466 4.514 ( 3.292 3.292 0.383) 4.672 5.955 ( -1.199 -1.199 -0.091) 1.697 5.996 ( -0.245 -0.245 -0.806) 0.877 6.050 ( -5.461 -5.461 1.165) 7.810 6.125 ( -5.940 -5.940 0.126) 8.402 8.684 ( 1.817 1.817 -0.730) 2.672 8.737 ( -0.530 -0.530 -0.472) 0.886 8.822 ( 0.503 0.503 0.340) 0.789 8.825 ( 0.154 0.154 0.240) 0.324 15.714 ( 1.221 1.221 0.031) 1.727 15.752 ( -0.535 -0.535 0.085) 0.761 15.802 ( 0.938 0.938 0.143) 1.334 15.814 ( 0.392 0.392 0.364) 0.664 17.828 ( 3.662 3.662 -1.074) 5.289 17.844 ( 3.300 3.300 -1.296) 4.844 18.021 ( -5.685 -5.685 0.219) 8.042 18.024 ( -5.826 -5.826 0.600) 8.260======================= Grid point 110 (49/70) =======================q-point: (-0.32 -0.18 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.545 ( 0.000 -5.161 -3.466) 6.217 0.747 ( 0.000 -16.601 -6.211) 17.724 1.328 ( 0.000 -2.460 -16.880) 17.058 1.690 ( 0.000 -1.902 -0.397) 1.944 1.774 ( 0.000 -0.705 -4.038) 4.099 1.870 ( 0.000 5.890 -4.798) 7.597 1.970 ( 0.000 -16.255 -2.094) 16.390 2.207 ( 0.000 -9.448 0.108) 9.448 2.221 ( -0.000 8.212 4.096) 9.177 2.485 ( 0.000 -12.551 3.311) 12.980 2.832 ( 0.000 0.642 -3.672) 3.728 2.851 ( -0.000 6.545 10.539) 12.406 3.098 ( 0.000 2.857 -9.486) 9.907 3.099 ( 0.000 -0.840 -7.313) 7.361 3.280 ( 0.000 -7.699 -10.678) 13.164 3.582 ( 0.000 -3.139 -6.495) 7.213 3.594 ( 0.000 -5.679 -5.957) 8.231 3.766 ( -0.000 -7.316 3.361) 8.051 3.788 ( 0.000 -7.901 1.923) 8.131 4.562 ( -0.000 3.361 8.235) 8.895 6.263 ( -0.000 2.087 8.073) 8.338 6.266 ( -0.000 1.464 7.327) 7.471 6.353 ( -0.000 3.232 5.898) 6.725 6.369 ( -0.000 1.375 5.726) 5.889 8.606 ( 0.000 -2.621 -1.910) 3.243 8.694 ( -0.000 1.667 -0.445) 1.725 8.735 ( 0.000 -0.982 -0.812) 1.274 8.855 ( -0.000 0.781 -0.199) 0.806 15.579 ( -0.000 0.026 0.939) 0.939 15.625 ( 0.000 -4.336 0.730) 4.397 15.678 ( 0.000 0.349 -0.288) 0.453 15.707 ( 0.000 -2.503 0.044) 2.503 17.942 ( 0.000 2.217 -7.222) 7.554 18.068 ( 0.000 6.818 -3.618) 7.719 18.344 ( -0.000 1.471 1.301) 1.964 18.484 ( -0.000 3.070 -0.410) 3.097======================= Grid point 114 (50/70) =======================q-point: ( 0.68 -0.18 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.929 ( -4.903 4.903 3.058) 7.578 1.030 ( -2.019 2.019 -6.978) 7.540 1.235 ( -2.155 2.155 7.811) 8.384 1.479 ( 7.476 -7.476 -2.986) 10.986 1.856 ( -4.962 4.962 6.236) 9.387 2.048 ( 6.049 -6.049 -4.297) 9.573 2.094 ( -3.962 3.962 -3.828) 6.786 2.391 ( 9.989 -9.989 2.781) 14.397 2.807 ( -8.354 8.354 4.745) 12.731 2.867 ( -3.863 3.863 -4.584) 7.131 2.936 ( -3.550 3.550 1.805) 5.335 3.009 ( 1.485 -1.485 -1.038) 2.342 3.186 ( -7.826 7.826 -2.608) 11.370 3.477 ( -6.061 6.061 0.219) 8.574 3.500 ( 7.493 -7.493 2.347) 10.853 3.638 ( 1.759 -1.759 -0.603) 2.559 4.126 ( -6.074 6.074 2.712) 9.007 4.262 ( 1.537 -1.537 -3.236) 3.899 4.491 ( -4.400 4.400 1.625) 6.431 4.504 ( -3.488 3.488 -0.655) 4.976 5.956 ( 0.611 -0.611 0.012) 0.864 6.009 ( 0.182 -0.182 0.523) 0.583 6.026 ( 3.792 -3.792 -1.392) 5.540 6.113 ( 4.747 -4.747 -1.125) 6.807 8.694 ( -1.447 1.447 0.350) 2.075 8.742 ( 0.708 -0.708 0.002) 1.001 8.817 ( -0.681 0.681 -0.163) 0.976 8.823 ( -0.125 0.125 0.041) 0.182 15.715 ( -1.177 1.177 0.120) 1.669 15.749 ( 0.438 -0.438 -0.171) 0.643 15.802 ( -0.875 0.875 0.132) 1.245 15.808 ( -0.544 0.544 -0.188) 0.793 17.849 ( -2.439 2.439 1.169) 3.641 17.869 ( -2.018 2.018 1.343) 3.154 18.007 ( 4.773 -4.773 -1.124) 6.843 18.015 ( 5.700 -5.700 -0.602) 8.084======================= Grid point 117 (51/70) =======================q-point: (-0.48 -0.19 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.701 ( 0.000 -6.847 -0.701) 6.883 1.161 ( 0.000 -11.189 -8.833) 14.256 1.439 ( 0.000 2.396 -0.944) 2.575 1.725 ( -0.000 6.536 -2.228) 6.905 1.812 ( 0.000 0.913 -1.280) 1.573 2.012 ( -0.000 6.301 2.291) 6.705 2.083 ( 0.000 -4.834 -11.352) 12.339 2.278 ( 0.000 -6.469 1.868) 6.733 2.369 ( 0.000 -13.570 0.988) 13.606 2.530 ( -0.000 0.990 2.732) 2.906 2.628 ( -0.000 -4.500 3.970) 6.001 2.892 ( 0.000 1.504 -5.176) 5.390 3.109 ( 0.000 8.735 -6.712) 11.016 3.174 ( 0.000 1.330 -1.407) 1.936 3.591 ( 0.000 -4.245 -0.326) 4.258 3.693 ( 0.000 -5.329 -2.020) 5.699 3.800 ( 0.000 -10.989 -0.573) 11.004 3.965 ( 0.000 -8.084 -3.563) 8.834 4.014 ( 0.000 -7.296 -5.052) 8.874 4.339 ( -0.000 2.331 6.054) 6.488 6.068 ( -0.000 1.784 7.304) 7.518 6.117 ( -0.000 -0.702 6.415) 6.453 6.188 ( -0.000 3.608 3.467) 5.004 6.274 ( -0.000 -0.415 2.751) 2.782 8.671 ( 0.000 0.965 -1.229) 1.563 8.710 ( 0.000 -3.334 -0.891) 3.451 8.752 ( -0.000 0.274 0.006) 0.274 8.844 ( -0.000 0.224 0.147) 0.268 15.567 ( -0.000 -0.277 0.552) 0.618 15.674 ( -0.000 0.511 -0.164) 0.537 15.719 ( 0.000 -5.003 -0.117) 5.004 15.759 ( 0.000 -3.503 0.653) 3.563 17.981 ( 0.000 6.905 -3.238) 7.627 17.993 ( 0.000 7.703 -4.977) 9.171 18.287 ( -0.000 0.874 1.490) 1.727 18.413 ( -0.000 3.125 0.717) 3.206======================= Grid point 118 (52/70) =======================q-point: (-0.48 -0.19 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.591 ( 2.605 -2.605 -1.200) 3.874 0.948 ( 11.950 -11.950 -1.162) 16.939 1.523 ( -7.125 7.125 -7.643) 12.648 1.814 ( 6.492 -6.492 -5.968) 10.951 1.856 ( -6.308 6.308 -6.420) 10.991 1.985 ( 12.634 -12.634 0.355) 17.871 2.010 ( -2.833 2.833 -8.276) 9.195 2.274 ( 4.962 -4.962 -4.504) 8.338 2.326 ( 4.633 -4.633 5.801) 8.751 2.429 ( 6.141 -6.141 1.817) 8.872 2.566 ( -6.199 6.199 9.828) 13.169 2.988 ( 4.031 -4.031 -5.312) 7.792 3.152 ( -5.766 5.766 -2.581) 8.553 3.287 ( -3.557 3.557 -9.945) 11.145 3.454 ( 0.108 -0.108 4.176) 4.179 3.586 ( 8.718 -8.718 -10.120) 15.950 3.775 ( 7.226 -7.226 3.698) 10.867 3.811 ( 3.534 -3.534 -3.141) 5.903 3.953 ( 8.913 -8.913 -7.974) 14.916 4.373 ( -1.886 1.886 8.690) 9.090 6.082 ( -1.723 1.723 7.535) 7.919 6.115 ( -0.277 0.277 8.565) 8.574 6.220 ( -2.743 2.743 3.461) 5.198 6.274 ( -0.496 0.496 4.970) 5.020 8.665 ( 1.949 -1.949 -1.934) 3.367 8.692 ( -0.760 0.760 -0.530) 1.199 8.753 ( 0.232 -0.232 -0.637) 0.716 8.845 ( -0.671 0.671 0.459) 1.054 15.604 ( 1.843 -1.843 0.414) 2.639 15.618 ( 2.588 -2.588 0.657) 3.718 15.701 ( 0.861 -0.861 -0.027) 1.218 15.706 ( 0.936 -0.936 0.043) 1.325 18.054 ( -2.619 2.619 -6.379) 7.376 18.091 ( -4.398 4.398 -4.391) 7.613 18.287 ( -2.569 2.569 2.084) 4.189 18.436 ( -3.910 3.910 1.314) 5.684======================= Grid point 124 (53/70) =======================q-point: ( 0.37 -0.20 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.815 ( 0.000 -3.171 0.050) 3.172 1.300 ( 0.000 17.635 -9.802) 20.176 1.538 ( -0.000 10.287 -0.338) 10.292 1.566 ( 0.000 -18.127 2.430) 18.290 1.845 ( -0.000 1.556 2.007) 2.540 1.862 ( -0.000 12.194 9.210) 15.281 1.940 ( 0.000 -2.570 -1.610) 3.032 2.381 ( -0.000 7.325 -2.559) 7.759 2.592 ( 0.000 -6.246 -4.380) 7.629 2.675 ( 0.000 -4.412 0.507) 4.442 2.757 ( 0.000 -16.839 -2.994) 17.103 2.964 ( 0.000 1.567 -5.224) 5.454 3.047 ( 0.000 7.917 -4.043) 8.890 3.193 ( 0.000 -3.595 -0.086) 3.596 3.533 ( -0.000 3.558 4.445) 5.694 3.645 ( -0.000 6.433 5.978) 8.782 3.961 ( 0.000 -1.212 -1.700) 2.088 4.091 ( 0.000 -0.047 -0.087) 0.099 4.140 ( 0.000 -1.138 -1.717) 2.060 4.404 ( 0.000 -7.333 -3.143) 7.979 5.984 ( -0.000 -5.028 3.564) 6.163 6.092 ( -0.000 -5.416 2.398) 5.924 6.133 ( 0.000 -2.485 0.306) 2.503 6.295 ( 0.000 -4.187 -0.030) 4.187 8.656 ( -0.000 2.364 -0.407) 2.398 8.733 ( -0.000 0.080 0.621) 0.626 8.779 ( 0.000 -1.448 -0.250) 1.469 8.843 ( 0.000 -0.154 -0.251) 0.294 15.571 ( 0.000 -0.725 0.139) 0.738 15.667 ( -0.000 0.426 -0.061) 0.430 15.778 ( 0.000 -1.173 -0.090) 1.176 15.826 ( 0.000 -3.338 0.214) 3.344 17.859 ( -0.000 7.879 -0.812) 7.921 17.883 ( -0.000 9.052 -0.442) 9.063 18.276 ( 0.000 -1.278 0.443) 1.352 18.364 ( -0.000 0.956 0.192) 0.975======================= Grid point 125 (54/70) =======================q-point: ( 0.37 -0.20 0.35)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.733 ( 3.192 -5.186 -3.747) 7.150 1.169 ( 0.797 -16.462 6.100) 17.574 1.554 ( -4.236 11.168 -14.090) 18.472 1.820 ( -0.213 8.915 -4.984) 10.216 1.927 ( 9.278 3.512 0.035) 9.921 1.981 ( 2.830 4.362 -0.566) 5.230 2.155 ( 6.115 4.405 9.337) 11.999 2.312 ( -2.841 -16.618 1.157) 16.899 2.422 ( 1.932 -4.816 -1.307) 5.351 2.522 ( -1.117 -8.704 3.946) 9.622 2.568 ( 1.601 -2.907 -9.675) 10.228 2.979 ( -5.508 3.970 3.169) 7.493 3.166 ( 8.225 -2.741 -3.094) 9.206 3.291 ( 5.206 6.560 -5.718) 10.140 3.516 ( -3.782 -4.792 0.126) 6.106 3.736 ( 1.515 2.123 7.151) 7.612 3.919 ( 3.786 -7.505 -4.313) 9.448 3.965 ( 3.503 -6.590 -2.156) 7.768 4.216 ( 7.910 -6.182 -2.429) 10.328 4.286 ( 1.183 -4.411 0.024) 4.567 5.940 ( -0.215 0.640 4.529) 4.579 5.999 ( -1.231 -2.506 4.515) 5.309 6.124 ( -1.213 2.494 1.267) 3.049 6.208 ( -2.597 -1.635 1.999) 3.662 8.692 ( 0.168 0.856 -0.979) 1.312 8.728 ( 0.825 -1.503 0.443) 1.771 8.762 ( 0.290 0.053 -1.141) 1.178 8.827 ( -0.807 -0.379 0.690) 1.128 15.603 ( 4.143 -0.090 0.169) 4.147 15.689 ( 0.994 -0.621 0.025) 1.172 15.724 ( 0.567 -4.819 -0.057) 4.852 15.747 ( -0.117 -2.571 0.287) 2.590 18.018 ( -0.825 8.108 -2.187) 8.439 18.069 ( -0.850 9.397 -3.709) 10.138 18.211 ( -5.315 0.405 1.061) 5.435 18.325 ( -6.395 2.440 1.966) 7.122======================= Grid point 131 (55/70) =======================q-point: ( 0.21 -0.21 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.766 ( -0.000 8.377 0.000) 8.377 0.995 ( -0.000 21.465 0.000) 21.465 1.440 ( 0.000 -0.638 -0.000) 0.638 1.517 ( -0.000 14.871 0.000) 14.871 1.767 ( -0.000 3.048 0.000) 3.048 1.849 ( 0.000 -12.629 -0.000) 12.629 2.059 ( 0.000 -6.817 -0.000) 6.817 2.170 ( -0.000 13.623 0.000) 13.623 2.685 ( -0.000 1.993 0.000) 1.993 2.767 ( 0.000 -5.756 -0.000) 5.756 2.945 ( -0.000 6.715 0.000) 6.715 2.999 ( -0.000 1.041 0.000) 1.041 3.093 ( 0.000 -13.437 -0.000) 13.437 3.263 ( -0.000 0.507 0.000) 0.507 3.346 ( -0.000 7.757 0.000) 7.757 3.412 ( -0.000 10.579 0.000) 10.579 3.899 ( -0.000 8.978 0.000) 8.978 3.975 ( -0.000 8.756 0.000) 8.756 4.133 ( -0.000 3.635 0.000) 3.635 4.583 ( 0.000 -7.458 -0.000) 7.458 6.132 ( 0.000 -12.263 -0.000) 12.263 6.210 ( 0.000 -7.842 -0.000) 7.842 6.267 ( 0.000 -10.450 -0.000) 10.450 6.404 ( 0.000 -6.007 -0.000) 6.007 8.604 ( -0.000 2.639 0.000) 2.639 8.719 ( -0.000 1.349 0.000) 1.349 8.781 ( -0.000 1.007 0.000) 1.007 8.847 ( -0.000 0.409 0.000) 0.409 15.587 ( 0.000 -1.008 -0.000) 1.008 15.661 ( -0.000 0.214 0.000) 0.214 15.782 ( -0.000 0.944 0.000) 0.944 15.846 ( -0.000 1.270 0.000) 1.270 17.717 ( -0.000 6.506 0.000) 6.506 17.745 ( -0.000 4.274 0.000) 4.274 18.311 ( 0.000 -2.798 -0.000) 2.798 18.357 ( 0.000 -0.091 -0.000) 0.091======================= Grid point 132 (56/70) =======================q-point: ( 0.21 -0.21 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.822 ( 2.037 -0.116 -0.000) 2.041 1.405 ( 0.089 16.501 0.000) 16.501 1.453 ( -4.897 -14.781 -0.000) 15.571 1.674 ( 11.886 9.978 -0.000) 15.519 1.728 ( -1.986 9.199 0.000) 9.411 1.937 ( 3.480 5.345 0.000) 6.378 2.066 ( 12.130 -5.168 -0.000) 13.185 2.403 ( -3.465 3.547 0.000) 4.959 2.585 ( -6.242 -0.545 0.000) 6.266 2.616 ( -4.152 -4.901 -0.000) 6.423 2.749 ( 3.246 -13.825 -0.000) 14.201 2.964 ( -4.960 -0.633 0.000) 5.001 3.197 ( 12.634 0.347 -0.000) 12.639 3.310 ( 5.335 3.202 -0.000) 6.223 3.522 ( 1.379 4.337 0.000) 4.551 3.571 ( 0.751 -0.392 -0.000) 0.847 4.006 ( -1.706 1.477 0.000) 2.256 4.079 ( 8.578 -0.009 -0.000) 8.578 4.296 ( 8.663 -0.462 -0.000) 8.675 4.424 ( -1.188 -7.000 -0.000) 7.100 5.934 ( -1.089 -5.112 -0.000) 5.227 6.036 ( -2.642 -4.162 -0.000) 4.930 6.121 ( -1.516 -4.728 -0.000) 4.965 6.260 ( -3.778 -4.850 -0.000) 6.148 8.665 ( 0.505 2.909 0.000) 2.953 8.728 ( 0.120 -0.222 -0.000) 0.252 8.789 ( 0.729 -0.742 -0.000) 1.040 8.837 ( -0.793 -0.737 0.000) 1.082 15.607 ( 3.554 -0.439 -0.000) 3.581 15.688 ( 1.912 0.170 -0.000) 1.919 15.779 ( 0.055 -1.122 -0.000) 1.124 15.818 ( -0.628 -3.305 -0.000) 3.364 17.868 ( 0.185 8.104 0.000) 8.106 17.886 ( -0.012 10.639 0.000) 10.639 18.217 ( -5.398 -1.527 0.000) 5.610 18.294 ( -6.666 -0.065 0.000) 6.666======================= Grid point 133 (57/70) =======================q-point: ( 0.21 -0.21 0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.022 ( 0.462 -11.898 0.000) 11.907 1.022 ( 11.898 -0.462 0.000) 11.907 1.725 ( -7.449 3.470 0.000) 8.217 1.725 ( -3.470 7.449 0.000) 8.217 2.054 ( -1.923 -0.444 0.000) 1.974 2.054 ( 0.444 1.923 0.000) 1.974 2.168 ( -1.588 0.477 0.000) 1.658 2.168 ( -0.477 1.588 0.000) 1.658 2.482 ( 4.854 -7.473 -0.000) 8.911 2.482 ( 7.473 -4.854 -0.000) 8.911 2.818 ( 0.175 -5.619 0.000) 5.621 2.818 ( 5.619 -0.175 0.000) 5.621 3.435 ( 3.462 -8.920 -0.000) 9.568 3.435 ( 8.920 -3.462 -0.000) 9.568 3.502 ( -4.847 3.700 0.000) 6.098 3.502 ( -3.700 4.847 0.000) 6.098 4.088 ( 2.471 -9.637 -0.000) 9.949 4.088 ( 9.637 -2.471 -0.000) 9.949 4.360 ( 4.680 -5.064 -0.000) 6.895 4.360 ( 5.064 -4.680 -0.000) 6.895 5.924 ( -1.393 -2.516 0.000) 2.876 5.924 ( 2.516 1.393 0.000) 2.876 6.110 ( -4.159 -0.415 0.000) 4.180 6.110 ( 0.415 4.159 0.000) 4.180 8.716 ( -0.449 -0.259 0.000) 0.519 8.716 ( 0.259 0.449 0.000) 0.519 8.800 ( 0.119 -1.058 0.000) 1.065 8.800 ( 1.058 -0.119 0.000) 1.065 15.692 ( -0.247 -3.757 -0.000) 3.765 15.692 ( 3.757 0.247 -0.000) 3.765 15.753 ( 1.544 -2.053 -0.000) 2.569 15.753 ( 2.053 -1.544 -0.000) 2.569 18.040 ( -6.683 1.432 0.000) 6.835 18.040 ( -1.432 6.683 0.000) 6.835 18.119 ( -8.715 2.298 0.000) 9.013 18.119 ( -2.298 8.715 0.000) 9.013======================= Grid point 154 (58/70) =======================q-point: (-0.25 -0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.493 ( 0.000 0.000 -4.050) 4.050 0.493 ( 0.000 0.000 -4.050) 4.050 1.338 ( 0.000 0.000 -24.944) 24.944 1.670 ( -0.000 -0.000 0.132) 0.132 1.670 ( -0.000 -0.000 0.132) 0.132 1.927 ( 0.000 0.000 -4.843) 4.843 1.927 ( 0.000 0.000 -4.843) 4.843 2.062 ( 0.000 0.000 -6.387) 6.387 2.321 ( -0.000 -0.000 5.268) 5.268 2.321 ( -0.000 -0.000 5.268) 5.268 2.842 ( 0.000 0.000 -5.808) 5.808 2.942 ( -0.000 -0.000 13.146) 13.146 3.067 ( 0.000 0.000 -12.005) 12.005 3.067 ( 0.000 0.000 -12.005) 12.005 3.257 ( 0.000 0.000 -11.017) 11.017 3.548 ( 0.000 0.000 -9.320) 9.320 3.548 ( 0.000 0.000 -9.320) 9.320 3.687 ( -0.000 -0.000 7.985) 7.985 3.696 ( -0.000 -0.000 5.908) 5.908 4.595 ( -0.000 -0.000 8.404) 8.404 6.281 ( -0.000 -0.000 8.021) 8.021 6.281 ( -0.000 -0.000 8.021) 8.021 6.384 ( -0.000 -0.000 6.257) 6.257 6.384 ( -0.000 -0.000 6.257) 6.257 8.579 ( 0.000 0.000 -2.183) 2.183 8.715 ( -0.000 -0.000 0.101) 0.101 8.725 ( 0.000 0.000 -1.144) 1.144 8.864 ( 0.000 0.000 -0.155) 0.155 15.580 ( -0.000 -0.000 1.024) 1.024 15.580 ( -0.000 -0.000 1.024) 1.024 15.682 ( 0.000 0.000 -0.302) 0.302 15.682 ( 0.000 0.000 -0.302) 0.302 17.964 ( 0.000 0.000 -7.629) 7.629 18.141 ( 0.000 0.000 -2.198) 2.198 18.361 ( -0.000 -0.000 1.051) 1.051 18.517 ( 0.000 0.000 -0.547) 0.547======================= Grid point 161 (59/70) =======================q-point: (-0.40 -0.26 0.26)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.583 ( 0.000 -4.740 -0.795) 4.806 0.796 ( 0.000 -21.022 0.288) 21.024 1.620 ( 0.000 11.978 -13.853) 18.313 1.699 ( 0.000 -2.478 -0.641) 2.560 1.863 ( 0.000 -15.855 -3.717) 16.285 1.954 ( 0.000 6.267 -3.964) 7.415 2.088 ( 0.000 -5.701 -11.610) 12.935 2.145 ( -0.000 7.073 3.691) 7.978 2.212 ( 0.000 -6.192 -0.249) 6.197 2.434 ( 0.000 -12.340 1.812) 12.473 2.641 ( -0.000 5.752 10.766) 12.206 2.931 ( 0.000 2.474 -6.631) 7.077 3.236 ( 0.000 4.341 -3.830) 5.789 3.270 ( 0.000 6.230 -8.160) 10.266 3.480 ( 0.000 -4.937 -10.202) 11.334 3.588 ( -0.000 -9.524 3.989) 10.326 3.599 ( -0.000 -3.436 2.953) 4.531 3.802 ( 0.000 -7.650 -6.226) 9.864 3.845 ( 0.000 -9.396 -6.864) 11.636 4.392 ( -0.000 2.423 9.694) 9.992 6.103 ( -0.000 1.402 8.722) 8.834 6.114 ( -0.000 0.131 8.395) 8.396 6.252 ( -0.000 2.556 4.729) 5.375 6.274 ( -0.000 0.262 4.445) 4.452 8.646 ( 0.000 -2.137 -2.182) 3.054 8.701 ( -0.000 1.051 -0.230) 1.076 8.751 ( 0.000 -0.292 -0.932) 0.977 8.853 ( -0.000 0.658 0.484) 0.817 15.563 ( -0.000 -0.119 0.741) 0.750 15.613 ( 0.000 -4.841 0.589) 4.876 15.683 ( 0.000 0.364 -0.180) 0.406 15.707 ( 0.000 -1.993 0.027) 1.993 18.078 ( 0.000 3.254 -6.741) 7.485 18.134 ( 0.000 5.666 -3.828) 6.838 18.316 ( -0.000 1.765 1.730) 2.472 18.478 ( -0.000 3.168 1.115) 3.359======================= Grid point 168 (60/70) =======================q-point: ( 0.44 -0.27 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.706 ( 0.000 -6.846 -0.051) 6.846 1.179 ( 0.000 -21.399 2.749) 21.575 1.610 ( 0.000 14.256 -13.014) 19.303 1.757 ( -0.000 3.998 -1.411) 4.239 1.812 ( -0.000 5.018 1.106) 5.138 1.996 ( -0.000 5.158 -0.303) 5.167 2.071 ( -0.000 9.074 8.989) 12.773 2.298 ( 0.000 -20.848 -1.295) 20.888 2.426 ( 0.000 -3.286 -5.510) 6.416 2.553 ( 0.000 -7.156 -0.659) 7.186 2.586 ( 0.000 -3.571 -3.918) 5.301 3.005 ( 0.000 2.794 -6.411) 6.993 3.122 ( -0.000 -2.142 6.539) 6.881 3.208 ( -0.000 8.235 -2.636) 8.647 3.565 ( -0.000 0.399 0.308) 0.504 3.710 ( -0.000 -0.129 1.582) 1.587 3.830 ( 0.000 -11.101 -2.560) 11.392 4.029 ( 0.000 -5.675 -2.720) 6.293 4.080 ( 0.000 -4.705 -1.417) 4.913 4.279 ( 0.000 -5.289 0.190) 5.292 5.944 ( -0.000 0.122 5.362) 5.363 6.011 ( -0.000 -2.903 4.438) 5.303 6.137 ( -0.000 2.059 1.898) 2.800 6.234 ( -0.000 -2.201 1.499) 2.663 8.690 ( 0.000 1.064 -0.921) 1.407 8.719 ( 0.000 -1.944 0.081) 1.945 8.760 ( 0.000 0.357 -0.829) 0.902 8.836 ( -0.000 -0.377 0.564) 0.678 15.559 ( -0.000 -0.467 0.309) 0.559 15.676 ( -0.000 0.529 -0.086) 0.535 15.721 ( 0.000 -5.939 -0.096) 5.940 15.749 ( 0.000 -2.692 0.392) 2.721 18.025 ( -0.000 8.726 -1.753) 8.900 18.077 ( -0.000 10.066 -3.432) 10.635 18.266 ( -0.000 0.192 0.630) 0.659 18.392 ( -0.000 1.971 1.424) 2.432======================= Grid point 169 (61/70) =======================q-point: (-0.56 -0.27 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.640 ( 4.210 -4.210 -4.226) 7.301 0.880 ( 11.839 -11.839 6.669) 18.022 1.725 ( -6.200 6.200 -12.367) 15.159 1.892 ( 5.399 -5.399 -3.338) 8.334 1.939 ( 5.247 -5.247 -0.999) 7.487 1.991 ( 1.666 -1.666 -1.976) 3.075 2.092 ( -2.523 2.523 -0.639) 3.625 2.198 ( 1.414 -1.414 8.048) 8.292 2.382 ( 4.955 -4.955 0.805) 7.053 2.418 ( -3.061 3.061 5.355) 6.886 2.497 ( 2.300 -2.300 -15.381) 15.721 3.074 ( -4.830 4.830 10.576) 12.589 3.109 ( 2.729 -2.729 -7.406) 8.351 3.372 ( 1.264 -1.264 5.014) 5.323 3.473 ( -3.580 3.580 -9.512) 10.775 3.701 ( 6.188 -6.188 3.189) 9.313 3.753 ( 6.821 -6.821 -7.475) 12.203 3.883 ( 1.287 -1.287 -2.022) 2.721 4.079 ( 7.482 -7.482 -5.318) 11.843 4.227 ( 1.631 -1.631 6.145) 6.563 5.957 ( -0.460 0.460 5.185) 5.226 5.973 ( 0.226 -0.226 6.058) 6.066 6.171 ( -1.542 1.542 1.687) 2.757 6.197 ( -0.439 0.439 3.115) 3.176 8.695 ( 1.366 -1.366 -1.098) 2.222 8.701 ( -0.227 0.227 -0.366) 0.487 8.770 ( -0.268 0.268 -1.299) 1.353 8.829 ( -0.543 0.543 1.256) 1.472 15.599 ( 2.190 -2.190 0.110) 3.099 15.607 ( 2.612 -2.612 0.503) 3.729 15.702 ( 0.761 -0.761 -0.068) 1.079 15.705 ( 0.820 -0.820 0.062) 1.161 18.136 ( -3.520 3.520 -3.283) 5.964 18.201 ( -3.714 3.714 -6.522) 8.374 18.243 ( -2.983 2.983 2.522) 4.915 18.393 ( -4.043 4.043 3.298) 6.600======================= Grid point 175 (62/70) =======================q-point: ( 0.29 -0.29 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.815 ( 0.000 -2.948 -0.000) 2.948 1.409 ( -0.000 19.954 0.000) 19.954 1.540 ( -0.000 10.653 0.000) 10.653 1.544 ( 0.000 -17.306 -0.000) 17.306 1.755 ( -0.000 10.105 0.000) 10.105 1.826 ( -0.000 1.294 0.000) 1.294 1.956 ( 0.000 -2.246 -0.000) 2.246 2.408 ( -0.000 9.643 0.000) 9.643 2.643 ( 0.000 -8.129 -0.000) 8.129 2.662 ( 0.000 -4.497 -0.000) 4.497 2.789 ( 0.000 -15.657 -0.000) 15.657 3.028 ( -0.000 2.167 0.000) 2.167 3.083 ( -0.000 7.342 0.000) 7.342 3.188 ( 0.000 -7.303 -0.000) 7.303 3.492 ( -0.000 6.977 0.000) 6.977 3.571 ( -0.000 5.919 0.000) 5.919 3.988 ( 0.000 -1.128 -0.000) 1.128 4.085 ( -0.000 2.001 0.000) 2.001 4.157 ( 0.000 -1.306 -0.000) 1.306 4.436 ( 0.000 -7.646 -0.000) 7.646 5.947 ( 0.000 -6.226 -0.000) 6.226 6.068 ( 0.000 -6.530 -0.000) 6.530 6.131 ( 0.000 -3.489 -0.000) 3.489 6.296 ( 0.000 -4.984 -0.000) 4.984 8.660 ( -0.000 2.950 0.000) 2.950 8.726 ( 0.000 -0.320 -0.000) 0.320 8.782 ( 0.000 -0.745 -0.000) 0.745 8.846 ( 0.000 -0.609 -0.000) 0.609 15.569 ( 0.000 -0.827 -0.000) 0.827 15.667 ( -0.000 0.449 0.000) 0.449 15.779 ( 0.000 -1.140 -0.000) 1.140 15.824 ( 0.000 -3.506 -0.000) 3.506 17.868 ( -0.000 8.193 0.000) 8.193 17.887 ( -0.000 10.810 0.000) 10.810 18.272 ( 0.000 -1.233 -0.000) 1.233 18.362 ( -0.000 0.484 0.000) 0.484======================= Grid point 176 (63/70) =======================q-point: ( 0.29 -0.29 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 175Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.785 ( 8.375 -2.775 -0.000) 8.823 1.088 ( -4.150 -19.058 -0.000) 19.505 1.754 ( -2.291 15.527 0.000) 15.695 1.866 ( -4.953 5.888 0.000) 7.695 1.900 ( 9.811 11.783 0.000) 15.333 1.973 ( 14.157 -4.014 -0.000) 14.716 2.051 ( 3.671 5.384 0.000) 6.516 2.299 ( -4.302 -17.501 -0.000) 18.022 2.438 ( -1.178 -5.936 -0.000) 6.052 2.471 ( -4.205 -9.006 -0.000) 9.939 2.712 ( 2.515 5.284 0.000) 5.852 2.901 ( -6.716 -5.103 0.000) 8.435 3.215 ( 10.907 1.678 -0.000) 11.035 3.334 ( 7.714 -1.633 -0.000) 7.885 3.579 ( -5.417 2.259 0.000) 5.869 3.596 ( -1.733 2.697 0.000) 3.206 3.974 ( 8.193 -8.779 -0.000) 12.009 3.976 ( 0.142 -4.214 -0.000) 4.216 4.235 ( 8.013 -4.989 -0.000) 9.439 4.296 ( 1.268 -6.681 -0.000) 6.800 5.894 ( 0.612 0.143 -0.000) 0.629 5.955 ( -1.279 -3.555 -0.000) 3.778 6.112 ( -0.566 2.242 0.000) 2.312 6.189 ( -3.094 -2.449 0.000) 3.946 8.706 ( 0.395 0.892 0.000) 0.976 8.717 ( 0.292 -0.708 -0.000) 0.766 8.778 ( 0.749 0.312 -0.000) 0.812 8.817 ( -1.086 -1.126 -0.000) 1.564 15.601 ( 4.300 -0.140 -0.000) 4.302 15.689 ( 0.845 -0.737 -0.000) 1.121 15.725 ( 0.539 -5.136 -0.000) 5.164 15.744 ( -0.003 -2.215 -0.000) 2.215 18.041 ( -0.125 9.147 0.000) 9.148 18.103 ( -0.756 10.728 0.000) 10.754 18.206 ( -5.440 0.743 0.000) 5.490 18.300 ( -7.339 0.574 0.000) 7.361======================= Grid point 204 (64/70) =======================q-point: (-0.33 -0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 70Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.535 ( 0.000 0.000 -0.698) 0.698 0.535 ( 0.000 0.000 -0.698) 0.698 1.675 ( 0.000 0.000 -0.619) 0.619 1.675 ( 0.000 0.000 -0.619) 0.619 1.793 ( 0.000 0.000 -23.035) 23.035 2.012 ( 0.000 0.000 -4.104) 4.104 2.012 ( 0.000 0.000 -4.104) 4.104 2.198 ( 0.000 0.000 -8.697) 8.697 2.227 ( -0.000 -0.000 4.603) 4.603 2.227 ( -0.000 -0.000 4.603) 4.603 2.708 ( -0.000 -0.000 11.704) 11.704 2.965 ( 0.000 0.000 -7.350) 7.350 3.291 ( 0.000 0.000 -11.226) 11.226 3.291 ( 0.000 0.000 -11.226) 11.226 3.479 ( 0.000 0.000 -12.593) 12.593 3.484 ( -0.000 -0.000 13.655) 13.655 3.572 ( -0.000 -0.000 7.286) 7.286 3.717 ( 0.000 0.000 -8.610) 8.610 3.717 ( 0.000 0.000 -8.610) 8.610 4.417 ( -0.000 -0.000 10.541) 10.541 6.116 ( -0.000 -0.000 9.059) 9.059 6.116 ( -0.000 -0.000 9.059) 9.059 6.277 ( -0.000 -0.000 5.017) 5.017 6.277 ( -0.000 -0.000 5.017) 5.017 8.624 ( 0.000 0.000 -2.491) 2.491 8.712 ( -0.000 -0.000 0.180) 0.180 8.748 ( 0.000 0.000 -1.340) 1.340 8.861 ( -0.000 -0.000 0.558) 0.558 15.562 ( -0.000 -0.000 0.804) 0.804 15.562 ( -0.000 -0.000 0.804) 0.804 15.686 ( 0.000 0.000 -0.181) 0.181 15.686 ( 0.000 0.000 -0.181) 0.181 18.108 ( 0.000 0.000 -7.320) 7.320 18.190 ( 0.000 0.000 -3.202) 3.202 18.337 ( -0.000 -0.000 1.529) 1.529 18.513 ( -0.000 -0.000 1.056) 1.056======================= Grid point 213 (65/70) =======================q-point: (-0.49 -0.35 0.35)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.585 ( 0.000 -5.093 0.342) 5.104 0.768 ( 0.000 -19.909 1.947) 20.004 1.711 ( 0.000 -2.378 -0.561) 2.444 1.831 ( 0.000 0.846 -7.611) 7.657 1.922 ( 0.000 -6.700 -4.475) 8.057 2.008 ( -0.000 7.740 -1.567) 7.897 2.094 ( -0.000 4.923 1.506) 5.148 2.173 ( -0.000 0.349 3.361) 3.379 2.324 ( 0.000 -8.849 -5.222) 10.275 2.467 ( -0.000 -0.044 2.568) 2.568 2.495 ( 0.000 -4.109 -8.731) 9.650 3.069 ( 0.000 3.549 -7.808) 8.577 3.136 ( -0.000 2.967 13.193) 13.522 3.341 ( -0.000 5.265 2.083) 5.663 3.561 ( 0.000 -2.678 -1.834) 3.246 3.596 ( 0.000 -11.533 -3.589) 12.079 3.669 ( 0.000 -0.501 -8.343) 8.358 3.913 ( 0.000 -5.288 -4.838) 7.167 3.965 ( 0.000 -7.063 -4.724) 8.497 4.214 ( -0.000 -1.433 8.595) 8.713 5.958 ( -0.000 0.832 6.110) 6.167 5.975 ( -0.000 -1.006 5.812) 5.898 6.182 ( -0.000 1.978 2.703) 3.350 6.207 ( -0.000 -0.681 2.564) 2.653 8.681 ( 0.000 -1.491 -1.504) 2.118 8.703 ( -0.000 0.368 -0.023) 0.369 8.772 ( 0.000 0.471 -1.392) 1.470 8.837 ( -0.000 0.393 1.249) 1.310 15.553 ( -0.000 -0.212 0.409) 0.461 15.604 ( 0.000 -5.152 0.337) 5.163 15.685 ( -0.000 0.363 -0.086) 0.373 15.706 ( 0.000 -1.709 0.010) 1.709 18.165 ( 0.000 4.974 -2.980) 5.799 18.232 ( 0.000 5.301 -5.866) 7.906 18.282 ( -0.000 1.447 1.597) 2.155 18.440 ( -0.000 2.809 2.984) 4.098======================= Grid point 220 (66/70) =======================q-point: ( 0.36 -0.36 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.706 ( 0.000 -6.998 -0.000) 6.998 1.148 ( 0.000 -21.247 -0.000) 21.247 1.779 ( 0.000 -3.938 -0.000) 3.938 1.789 ( -0.000 13.602 0.000) 13.602 1.803 ( -0.000 18.308 0.000) 18.308 1.914 ( -0.000 6.734 0.000) 6.734 2.002 ( -0.000 4.714 0.000) 4.714 2.307 ( 0.000 -22.519 -0.000) 22.519 2.487 ( 0.000 -1.597 -0.000) 1.597 2.520 ( 0.000 -9.647 -0.000) 9.647 2.704 ( -0.000 3.435 0.000) 3.435 3.017 ( 0.000 -9.428 -0.000) 9.428 3.087 ( -0.000 4.030 0.000) 4.030 3.209 ( -0.000 5.114 0.000) 5.114 3.596 ( -0.000 3.229 0.000) 3.229 3.660 ( -0.000 4.253 0.000) 4.253 3.861 ( 0.000 -10.760 -0.000) 10.760 4.055 ( 0.000 -4.336 -0.000) 4.336 4.088 ( 0.000 -5.251 -0.000) 5.251 4.288 ( 0.000 -7.892 -0.000) 7.892 5.890 ( 0.000 -0.477 -0.000) 0.477 5.967 ( 0.000 -3.824 -0.000) 3.824 6.119 ( -0.000 1.468 0.000) 1.468 6.219 ( 0.000 -2.885 -0.000) 2.885 8.702 ( -0.000 0.861 0.000) 0.861 8.714 ( 0.000 -0.819 -0.000) 0.819 8.771 ( -0.000 0.384 0.000) 0.384 8.829 ( 0.000 -0.958 -0.000) 0.958 15.556 ( 0.000 -0.532 -0.000) 0.532 15.677 ( -0.000 0.531 0.000) 0.531 15.722 ( 0.000 -6.533 -0.000) 6.533 15.745 ( 0.000 -2.144 -0.000) 2.144 18.043 ( -0.000 9.334 0.000) 9.334 18.110 ( -0.000 11.451 0.000) 11.451 18.263 ( -0.000 0.316 0.000) 0.316 18.374 ( -0.000 0.740 0.000) 0.740======================= Grid point 221 (67/70) =======================q-point: ( 0.36 0.64 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.746 ( 2.731 -13.115 -0.000) 13.396 0.746 ( 13.115 -2.731 -0.000) 13.396 1.908 ( 3.608 -15.096 -0.000) 15.521 1.908 ( 15.096 -3.608 -0.000) 15.522 1.977 ( -5.935 5.250 0.000) 7.924 1.977 ( -5.250 5.935 0.000) 7.924 2.086 ( -5.358 -3.494 0.000) 6.397 2.086 ( 3.494 5.358 0.000) 6.397 2.369 ( -0.977 -2.671 -0.000) 2.844 2.369 ( 2.671 0.977 -0.000) 2.844 2.810 ( -1.593 -0.313 0.000) 1.624 2.810 ( 0.313 1.593 0.000) 1.624 3.252 ( 0.428 -3.443 0.000) 3.469 3.252 ( 3.443 -0.428 0.000) 3.469 3.623 ( -0.174 0.054 0.000) 0.182 3.623 ( -0.054 0.174 0.000) 0.182 3.860 ( 0.637 -5.829 -0.000) 5.864 3.860 ( 5.829 -0.637 -0.000) 5.864 4.151 ( 3.722 -7.571 0.000) 8.437 4.151 ( 7.571 -3.722 0.000) 8.437 5.909 ( -0.786 -1.263 -0.000) 1.488 5.909 ( 1.263 0.786 -0.000) 1.488 6.161 ( -2.012 -0.516 0.000) 2.077 6.161 ( 0.516 2.012 0.000) 2.077 8.705 ( 0.470 -0.507 -0.000) 0.692 8.705 ( 0.507 -0.470 -0.000) 0.692 8.800 ( -0.862 -0.041 0.000) 0.863 8.800 ( 0.041 0.862 0.000) 0.863 15.600 ( -0.013 -4.939 -0.000) 4.939 15.600 ( 4.939 0.013 -0.000) 4.939 15.704 ( -0.203 -1.722 -0.000) 1.734 15.704 ( 1.722 0.203 -0.000) 1.734 18.193 ( -5.092 1.571 0.000) 5.329 18.193 ( -1.571 5.092 0.000) 5.329 18.313 ( -5.683 2.229 0.000) 6.105 18.313 ( -2.229 5.683 0.000) 6.105======================= Grid point 256 (68/70) =======================q-point: (-0.42 -0.42 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.532 ( -0.000 -0.000 0.620) 0.620 0.532 ( -0.000 -0.000 0.620) 0.620 1.688 ( 0.000 0.000 -0.688) 0.688 1.688 ( 0.000 0.000 -0.688) 0.688 2.075 ( 0.000 0.000 -2.657) 2.657 2.075 ( 0.000 0.000 -2.657) 2.657 2.143 ( 0.000 0.000 -13.285) 13.285 2.156 ( -0.000 -0.000 2.953) 2.953 2.156 ( -0.000 -0.000 2.953) 2.953 2.435 ( 0.000 0.000 -17.848) 17.848 2.507 ( -0.000 -0.000 9.857) 9.857 3.112 ( 0.000 0.000 -8.268) 8.268 3.184 ( -0.000 -0.000 18.263) 18.263 3.427 ( -0.000 -0.000 8.191) 8.191 3.461 ( 0.000 0.000 -6.461) 6.461 3.461 ( 0.000 0.000 -6.461) 6.461 3.721 ( 0.000 0.000 -13.253) 13.253 3.857 ( 0.000 0.000 -5.870) 5.870 3.857 ( 0.000 0.000 -5.870) 5.870 4.205 ( -0.000 -0.000 12.133) 12.133 5.966 ( -0.000 -0.000 6.277) 6.277 5.966 ( -0.000 -0.000 6.277) 6.277 6.202 ( -0.000 -0.000 2.930) 2.930 6.202 ( -0.000 -0.000 2.930) 2.930 8.667 ( 0.000 0.000 -1.936) 1.936 8.707 ( -0.000 -0.000 0.430) 0.430 8.776 ( 0.000 0.000 -1.733) 1.733 8.843 ( -0.000 -0.000 1.389) 1.389 15.551 ( -0.000 -0.000 0.442) 0.442 15.551 ( -0.000 -0.000 0.442) 0.442 15.689 ( 0.000 0.000 -0.084) 0.084 15.689 ( 0.000 0.000 -0.084) 0.084 18.209 ( 0.000 0.000 -3.452) 3.452 18.280 ( 0.000 0.000 -6.307) 6.307 18.304 ( -0.000 -0.000 2.013) 2.013 18.474 ( -0.000 -0.000 3.220) 3.220======================= Grid point 267 (69/70) =======================q-point: ( 0.43 0.57 -0.57)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.580 ( 0.000 -5.355 -0.000) 5.355 0.746 ( 0.000 -19.028 -0.000) 19.028 1.717 ( 0.000 -2.258 -0.000) 2.258 1.884 ( 0.000 -17.229 -0.000) 17.229 2.018 ( -0.000 9.114 0.000) 9.114 2.044 ( -0.000 5.063 0.000) 5.063 2.078 ( -0.000 8.024 0.000) 8.024 2.085 ( -0.000 3.313 0.000) 3.313 2.347 ( 0.000 -5.505 -0.000) 5.505 2.411 ( 0.000 -5.364 -0.000) 5.364 2.780 ( -0.000 3.304 0.000) 3.304 2.865 ( 0.000 -5.529 -0.000) 5.529 3.185 ( -0.000 5.978 0.000) 5.978 3.266 ( -0.000 0.974 0.000) 0.974 3.593 ( 0.000 -3.689 -0.000) 3.689 3.638 ( 0.000 -10.593 -0.000) 10.593 3.770 ( -0.000 7.494 0.000) 7.494 3.961 ( 0.000 -4.350 -0.000) 4.350 3.996 ( 0.000 -3.255 -0.000) 3.255 4.126 ( 0.000 -8.966 -0.000) 8.966 5.897 ( -0.000 0.655 0.000) 0.655 5.918 ( 0.000 -1.490 -0.000) 1.490 6.156 ( -0.000 1.731 0.000) 1.731 6.183 ( 0.000 -1.048 -0.000) 1.048 8.699 ( 0.000 -0.503 -0.000) 0.503 8.700 ( 0.000 -0.568 -0.000) 0.568 8.795 ( -0.000 1.443 0.000) 1.443 8.815 ( 0.000 -0.442 -0.000) 0.442 15.549 ( 0.000 -0.245 -0.000) 0.245 15.601 ( 0.000 -5.252 -0.000) 5.252 15.686 ( -0.000 0.361 0.000) 0.361 15.706 ( 0.000 -1.622 -0.000) 1.622 18.199 ( -0.000 6.212 0.000) 6.212 18.251 ( -0.000 1.566 0.000) 1.566 18.322 ( -0.000 6.504 0.000) 6.504 18.387 ( -0.000 0.556 0.000) 0.556======================= Grid point 311 (70/70) =======================q-point: ( 0.50 0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 40Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.524 ( 0.000 0.000 0.000) 0.000 0.524 ( -0.000 0.000 0.000) 0.000 1.695 ( 0.000 0.000 0.000) 0.000 1.695 ( 0.000 0.000 0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.118 ( 0.000 0.000 0.000) 0.000 2.118 ( -0.000 0.000 0.000) 0.000 2.335 ( -0.000 0.000 0.000) 0.000 2.335 ( -0.000 0.000 0.000) 0.000 2.814 ( -0.000 0.000 0.000) 0.000 2.814 ( -0.000 0.000 0.000) 0.000 3.270 ( 0.000 0.000 0.000) 0.000 3.270 ( 0.000 -0.000 0.000) 0.000 3.522 ( 0.000 -0.000 0.000) 0.000 3.522 ( -0.000 0.000 0.000) 0.000 3.916 ( 0.000 0.000 0.000) 0.000 3.916 ( -0.000 -0.000 0.000) 0.000 3.968 ( -0.000 0.000 0.000) 0.000 3.968 ( 0.000 -0.000 0.000) 0.000 5.904 ( 0.000 0.000 0.000) 0.000 5.904 ( 0.000 0.000 0.000) 0.000 6.173 ( 0.000 -0.000 0.000) 0.000 6.173 ( 0.000 -0.000 0.000) 0.000 8.694 ( 0.000 -0.000 0.000) 0.000 8.694 ( 0.000 -0.000 0.000) 0.000 8.811 ( 0.000 -0.000 0.000) 0.000 8.811 ( 0.000 -0.000 0.000) 0.000 15.546 ( 0.000 -0.000 0.000) 0.000 15.546 ( 0.000 -0.000 0.000) 0.000 15.690 ( -0.000 -0.000 0.000) 0.000 15.690 ( -0.000 -0.000 0.000) 0.000 18.262 ( -0.000 0.000 0.000) 0.000 18.262 ( -0.000 -0.000 0.000) 0.000 18.393 ( -0.000 0.000 0.000) 0.000 18.393 ( -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 3/21168 10.0 4.311 4.311 1.790 -0.000 -0.000 -0.000 3/21168 20.0 1.284 1.284 0.602 -0.000 -0.000 -0.000 3/21168 30.0 0.758 0.758 0.391 -0.000 -0.000 -0.000 3/21168 40.0 0.562 0.562 0.302 -0.000 -0.000 -0.000 3/21168 50.0 0.457 0.457 0.251 -0.000 -0.000 -0.000 3/21168 60.0 0.388 0.388 0.215 -0.000 -0.000 -0.000 3/21168 70.0 0.338 0.338 0.188 -0.000 -0.000 -0.000 3/21168 80.0 0.300 0.300 0.168 -0.000 -0.000 -0.000 3/21168 90.0 0.270 0.270 0.151 -0.000 -0.000 -0.000 3/21168 100.0 0.246 0.246 0.138 -0.000 -0.000 -0.000 3/21168 110.0 0.225 0.225 0.126 -0.000 -0.000 -0.000 3/21168 120.0 0.208 0.208 0.117 -0.000 -0.000 -0.000 3/21168 130.0 0.193 0.193 0.108 -0.000 -0.000 -0.000 3/21168 140.0 0.181 0.181 0.101 -0.000 -0.000 -0.000 3/21168 150.0 0.169 0.169 0.095 -0.000 -0.000 -0.000 3/21168 160.0 0.160 0.160 0.089 -0.000 -0.000 -0.000 3/21168 170.0 0.151 0.151 0.084 -0.000 -0.000 -0.000 3/21168 180.0 0.143 0.143 0.080 -0.000 -0.000 -0.000 3/21168 190.0 0.136 0.136 0.076 -0.000 -0.000 -0.000 3/21168 200.0 0.130 0.130 0.073 -0.000 -0.000 -0.000 3/21168 210.0 0.124 0.124 0.069 -0.000 -0.000 -0.000 3/21168 220.0 0.119 0.119 0.066 -0.000 -0.000 -0.000 3/21168 230.0 0.114 0.114 0.064 -0.000 -0.000 -0.000 3/21168 240.0 0.110 0.110 0.061 -0.000 -0.000 -0.000 3/21168 250.0 0.106 0.106 0.059 -0.000 -0.000 -0.000 3/21168 260.0 0.102 0.102 0.057 -0.000 -0.000 -0.000 3/21168 270.0 0.099 0.099 0.055 -0.000 -0.000 -0.000 3/21168 280.0 0.095 0.095 0.053 -0.000 -0.000 -0.000 3/21168 290.0 0.092 0.092 0.051 -0.000 -0.000 -0.000 3/21168 300.0 0.089 0.089 0.049 -0.000 -0.000 -0.000 3/21168 310.0 0.087 0.087 0.048 -0.000 -0.000 -0.000 3/21168 320.0 0.084 0.084 0.046 -0.000 -0.000 -0.000 3/21168 330.0 0.082 0.082 0.045 -0.000 -0.000 -0.000 3/21168 340.0 0.079 0.079 0.044 -0.000 -0.000 -0.000 3/21168 350.0 0.077 0.077 0.042 -0.000 -0.000 -0.000 3/21168 360.0 0.075 0.075 0.041 -0.000 -0.000 -0.000 3/21168 370.0 0.073 0.073 0.040 -0.000 -0.000 -0.000 3/21168 380.0 0.072 0.072 0.039 -0.000 -0.000 -0.000 3/21168 390.0 0.070 0.070 0.038 -0.000 -0.000 -0.000 3/21168 400.0 0.068 0.068 0.037 -0.000 -0.000 -0.000 3/21168 410.0 0.067 0.067 0.036 -0.000 -0.000 -0.000 3/21168 420.0 0.065 0.065 0.036 -0.000 -0.000 -0.000 3/21168 430.0 0.064 0.064 0.035 -0.000 -0.000 -0.000 3/21168 440.0 0.062 0.062 0.034 -0.000 -0.000 -0.000 3/21168 450.0 0.061 0.061 0.033 -0.000 -0.000 -0.000 3/21168 460.0 0.060 0.060 0.033 -0.000 -0.000 -0.000 3/21168 470.0 0.058 0.058 0.032 -0.000 -0.000 -0.000 3/21168 480.0 0.057 0.057 0.031 -0.000 -0.000 -0.000 3/21168 490.0 0.056 0.056 0.031 -0.000 -0.000 -0.000 3/21168 500.0 0.055 0.055 0.030 -0.000 -0.000 -0.000 3/21168 510.0 0.054 0.054 0.029 -0.000 -0.000 -0.000 3/21168 520.0 0.053 0.053 0.029 -0.000 -0.000 -0.000 3/21168 530.0 0.052 0.052 0.028 -0.000 -0.000 -0.000 3/21168 540.0 0.051 0.051 0.028 -0.000 -0.000 -0.000 3/21168 550.0 0.050 0.050 0.027 -0.000 -0.000 -0.000 3/21168 560.0 0.049 0.049 0.027 -0.000 -0.000 -0.000 3/21168 570.0 0.048 0.048 0.026 -0.000 -0.000 -0.000 3/21168 580.0 0.048 0.048 0.026 -0.000 -0.000 -0.000 3/21168 590.0 0.047 0.047 0.026 -0.000 -0.000 -0.000 3/21168 600.0 0.046 0.046 0.025 -0.000 -0.000 -0.000 3/21168 610.0 0.045 0.045 0.025 -0.000 -0.000 -0.000 3/21168 620.0 0.045 0.045 0.024 -0.000 -0.000 -0.000 3/21168 630.0 0.044 0.044 0.024 -0.000 -0.000 -0.000 3/21168 640.0 0.043 0.043 0.024 -0.000 -0.000 -0.000 3/21168 650.0 0.043 0.043 0.023 -0.000 -0.000 -0.000 3/21168 660.0 0.042 0.042 0.023 -0.000 -0.000 -0.000 3/21168 670.0 0.041 0.041 0.023 -0.000 -0.000 -0.000 3/21168 680.0 0.041 0.041 0.022 -0.000 -0.000 -0.000 3/21168 690.0 0.040 0.040 0.022 -0.000 -0.000 -0.000 3/21168 700.0 0.040 0.040 0.022 -0.000 -0.000 -0.000 3/21168 710.0 0.039 0.039 0.021 -0.000 -0.000 -0.000 3/21168 720.0 0.039 0.039 0.021 -0.000 -0.000 -0.000 3/21168 730.0 0.038 0.038 0.021 -0.000 -0.000 -0.000 3/21168 740.0 0.038 0.038 0.020 -0.000 -0.000 -0.000 3/21168 750.0 0.037 0.037 0.020 -0.000 -0.000 -0.000 3/21168 760.0 0.037 0.037 0.020 -0.000 -0.000 -0.000 3/21168 770.0 0.036 0.036 0.020 -0.000 -0.000 -0.000 3/21168 780.0 0.036 0.036 0.019 -0.000 -0.000 -0.000 3/21168 790.0 0.035 0.035 0.019 -0.000 -0.000 -0.000 3/21168 800.0 0.035 0.035 0.019 -0.000 -0.000 -0.000 3/21168 810.0 0.034 0.034 0.019 -0.000 -0.000 -0.000 3/21168 820.0 0.034 0.034 0.018 -0.000 -0.000 -0.000 3/21168 830.0 0.034 0.034 0.018 -0.000 -0.000 -0.000 3/21168 840.0 0.033 0.033 0.018 -0.000 -0.000 -0.000 3/21168 850.0 0.033 0.033 0.018 -0.000 -0.000 -0.000 3/21168 860.0 0.032 0.032 0.018 -0.000 -0.000 -0.000 3/21168 870.0 0.032 0.032 0.017 -0.000 -0.000 -0.000 3/21168 880.0 0.032 0.032 0.017 -0.000 -0.000 -0.000 3/21168 890.0 0.031 0.031 0.017 -0.000 -0.000 -0.000 3/21168 900.0 0.031 0.031 0.017 -0.000 -0.000 -0.000 3/21168 910.0 0.031 0.031 0.017 -0.000 -0.000 -0.000 3/21168 920.0 0.030 0.030 0.016 -0.000 -0.000 -0.000 3/21168 930.0 0.030 0.030 0.016 -0.000 -0.000 -0.000 3/21168 940.0 0.030 0.030 0.016 -0.000 -0.000 -0.000 3/21168 950.0 0.029 0.029 0.016 -0.000 -0.000 -0.000 3/21168 960.0 0.029 0.029 0.016 -0.000 -0.000 -0.000 3/21168 970.0 0.029 0.029 0.016 -0.000 -0.000 -0.000 3/21168 980.0 0.028 0.028 0.015 -0.000 -0.000 -0.000 3/21168 990.0 0.028 0.028 0.015 -0.000 -0.000 -0.000 3/21168 1000.0 0.028 0.028 0.015 -0.000 -0.000 -0.000 3/21168Thermal conductivity related properties were written into "kappa-m1784.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 08:14:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|