----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:22:03]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmc2_1 (36) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.814871044999999 -5.514510834999999 0.000000000000000 b 3.814871044999999 5.514510834999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.741514719999999 Atomic positions (fractional): *1 Se 0.58065939098043 0.91446657239360 0.32263773862989 78.960 2 Se 0.41934060901957 0.08553342760640 0.82263773862989 78.960 3 Se 0.08553342760640 0.41934060901957 0.32263773862989 78.960 4 Se 0.91446657239360 0.58065939098043 0.82263773862989 78.960 *5 Se 0.71248178662089 0.28751821337911 0.00511484683221 78.960 6 Se 0.28751821337911 0.71248178662089 0.50511484683221 78.960 *7 Rb 0.08248356812473 0.91751643187527 0.17292543626966 85.468 8 Rb 0.91751643187527 0.08248356812473 0.67292543626966 85.468 *9 Rb 0.59339017186686 0.40660982813314 0.45368426963835 85.468 10 Rb 0.40660982813314 0.59339017186686 0.95368426963834 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.629742089999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.029021669999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.741514719999999 Atomic positions (fractional): *1 Se 0.74756298168701 0.16690359070659 0.32263773862989 78.960 > 1 2 Se 0.25243701831298 0.83309640929341 0.82263773862989 78.960 > 2 3 Se 0.25243701831298 0.16690359070659 0.32263773862989 78.960 > 3 4 Se 0.74756298168701 0.83309640929341 0.82263773862989 78.960 > 4 *5 Se 0.50000000000000 0.78751821337911 0.00511484683221 78.960 > 5 6 Se 0.50000000000000 0.21248178662088 0.50511484683221 78.960 > 6 7 Se 0.24756298168701 0.66690359070659 0.32263773862989 78.960 > 1 8 Se 0.75243701831299 0.33309640929341 0.82263773862989 78.960 > 2 9 Se 0.75243701831299 0.66690359070659 0.32263773862989 78.960 > 3 10 Se 0.24756298168701 0.33309640929341 0.82263773862989 78.960 > 4 11 Se 0.00000000000000 0.28751821337911 0.00511484683221 78.960 > 5 12 Se 0.00000000000000 0.71248178662089 0.50511484683221 78.960 > 6 *13 Rb 0.50000000000000 0.41751643187527 0.17292543626966 85.468 > 7 14 Rb 0.50000000000000 0.58248356812473 0.67292543626966 85.468 > 8 *15 Rb 0.50000000000000 0.90660982813314 0.45368426963835 85.468 > 9 16 Rb 0.50000000000000 0.09339017186686 0.95368426963834 85.468 > 10 17 Rb 0.00000000000000 0.91751643187527 0.17292543626966 85.468 > 7 18 Rb 0.00000000000000 0.08248356812473 0.67292543626966 85.468 > 8 19 Rb 0.00000000000000 0.40660982813314 0.45368426963835 85.468 > 9 20 Rb 0.00000000000000 0.59339017186686 0.95368426963834 85.468 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.259484179999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.029021669999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.483029439999997 Atomic positions (fractional): *1 Se 0.37378149084351 0.16690359070659 0.16131886931494 78.960 > 1 2 Se 0.87378149084351 0.16690359070659 0.16131886931494 78.960 > 1 3 Se 0.37378149084351 0.16690359070659 0.66131886931494 78.960 > 1 4 Se 0.87378149084351 0.16690359070659 0.66131886931494 78.960 > 1 5 Se 0.12621850915649 0.83309640929341 0.41131886931494 78.960 > 2 6 Se 0.62621850915649 0.83309640929341 0.41131886931494 78.960 > 2 7 Se 0.12621850915649 0.83309640929341 0.91131886931494 78.960 > 2 8 Se 0.62621850915649 0.83309640929341 0.91131886931494 78.960 > 2 9 Se 0.12621850915649 0.16690359070659 0.16131886931494 78.960 > 3 10 Se 0.62621850915649 0.16690359070659 0.16131886931494 78.960 > 3 11 Se 0.12621850915649 0.16690359070659 0.66131886931494 78.960 > 3 12 Se 0.62621850915649 0.16690359070659 0.66131886931494 78.960 > 3 13 Se 0.37378149084351 0.83309640929341 0.41131886931494 78.960 > 4 14 Se 0.87378149084351 0.83309640929341 0.41131886931494 78.960 > 4 15 Se 0.37378149084351 0.83309640929341 0.91131886931494 78.960 > 4 16 Se 0.87378149084351 0.83309640929341 0.91131886931494 78.960 > 4 *17 Se 0.25000000000000 0.78751821337911 0.00255742341611 78.960 > 5 18 Se 0.75000000000000 0.78751821337911 0.00255742341611 78.960 > 5 19 Se 0.25000000000000 0.78751821337911 0.50255742341611 78.960 > 5 20 Se 0.75000000000000 0.78751821337911 0.50255742341611 78.960 > 5 21 Se 0.25000000000000 0.21248178662088 0.25255742341611 78.960 > 6 22 Se 0.75000000000000 0.21248178662088 0.25255742341611 78.960 > 6 23 Se 0.25000000000000 0.21248178662088 0.75255742341611 78.960 > 6 24 Se 0.75000000000000 0.21248178662088 0.75255742341611 78.960 > 6 25 Se 0.12378149084351 0.66690359070659 0.16131886931494 78.960 > 1 26 Se 0.62378149084351 0.66690359070659 0.16131886931494 78.960 > 1 27 Se 0.12378149084351 0.66690359070659 0.66131886931494 78.960 > 1 28 Se 0.62378149084351 0.66690359070659 0.66131886931494 78.960 > 1 29 Se 0.37621850915649 0.33309640929341 0.41131886931494 78.960 > 2 30 Se 0.87621850915649 0.33309640929341 0.41131886931494 78.960 > 2 31 Se 0.37621850915649 0.33309640929341 0.91131886931494 78.960 > 2 32 Se 0.87621850915649 0.33309640929341 0.91131886931494 78.960 > 2 33 Se 0.37621850915649 0.66690359070659 0.16131886931494 78.960 > 3 34 Se 0.87621850915649 0.66690359070659 0.16131886931494 78.960 > 3 35 Se 0.37621850915649 0.66690359070659 0.66131886931494 78.960 > 3 36 Se 0.87621850915649 0.66690359070659 0.66131886931494 78.960 > 3 37 Se 0.12378149084351 0.33309640929341 0.41131886931494 78.960 > 4 38 Se 0.62378149084351 0.33309640929341 0.41131886931494 78.960 > 4 39 Se 0.12378149084351 0.33309640929341 0.91131886931494 78.960 > 4 40 Se 0.62378149084351 0.33309640929341 0.91131886931494 78.960 > 4 41 Se 0.00000000000000 0.28751821337911 0.00255742341611 78.960 > 5 42 Se 0.50000000000000 0.28751821337911 0.00255742341611 78.960 > 5 43 Se 0.00000000000000 0.28751821337911 0.50255742341611 78.960 > 5 44 Se 0.50000000000000 0.28751821337911 0.50255742341611 78.960 > 5 45 Se 0.00000000000000 0.71248178662089 0.25255742341611 78.960 > 6 46 Se 0.50000000000000 0.71248178662089 0.25255742341611 78.960 > 6 47 Se 0.00000000000000 0.71248178662089 0.75255742341611 78.960 > 6 48 Se 0.50000000000000 0.71248178662089 0.75255742341611 78.960 > 6 *49 Rb 0.25000000000000 0.41751643187527 0.08646271813483 85.468 > 7 50 Rb 0.75000000000000 0.41751643187527 0.08646271813483 85.468 > 7 51 Rb 0.25000000000000 0.41751643187527 0.58646271813483 85.468 > 7 52 Rb 0.75000000000000 0.41751643187527 0.58646271813483 85.468 > 7 53 Rb 0.25000000000000 0.58248356812473 0.33646271813483 85.468 > 8 54 Rb 0.75000000000000 0.58248356812473 0.33646271813483 85.468 > 8 55 Rb 0.25000000000000 0.58248356812473 0.83646271813483 85.468 > 8 56 Rb 0.75000000000000 0.58248356812473 0.83646271813483 85.468 > 8 *57 Rb 0.25000000000000 0.90660982813314 0.22684213481917 85.468 > 9 58 Rb 0.75000000000000 0.90660982813314 0.22684213481917 85.468 > 9 59 Rb 0.25000000000000 0.90660982813314 0.72684213481917 85.468 > 9 60 Rb 0.75000000000000 0.90660982813314 0.72684213481917 85.468 > 9 61 Rb 0.25000000000000 0.09339017186686 0.47684213481917 85.468 > 10 62 Rb 0.75000000000000 0.09339017186686 0.47684213481917 85.468 > 10 63 Rb 0.25000000000000 0.09339017186686 0.97684213481917 85.468 > 10 64 Rb 0.75000000000000 0.09339017186686 0.97684213481917 85.468 > 10 65 Rb 0.00000000000000 0.91751643187527 0.08646271813483 85.468 > 7 66 Rb 0.50000000000000 0.91751643187527 0.08646271813483 85.468 > 7 67 Rb 0.00000000000000 0.91751643187527 0.58646271813483 85.468 > 7 68 Rb 0.50000000000000 0.91751643187527 0.58646271813483 85.468 > 7 69 Rb 0.00000000000000 0.08248356812473 0.33646271813483 85.468 > 8 70 Rb 0.50000000000000 0.08248356812473 0.33646271813483 85.468 > 8 71 Rb 0.00000000000000 0.08248356812473 0.83646271813483 85.468 > 8 72 Rb 0.50000000000000 0.08248356812473 0.83646271813483 85.468 > 8 73 Rb 0.00000000000000 0.40660982813314 0.22684213481917 85.468 > 9 74 Rb 0.50000000000000 0.40660982813314 0.22684213481917 85.468 > 9 75 Rb 0.00000000000000 0.40660982813314 0.72684213481917 85.468 > 9 76 Rb 0.50000000000000 0.40660982813314 0.72684213481917 85.468 > 9 77 Rb 0.00000000000000 0.59339017186686 0.47684213481917 85.468 > 10 78 Rb 0.50000000000000 0.59339017186686 0.47684213481917 85.468 > 10 79 Rb 0.00000000000000 0.59339017186686 0.97684213481917 85.468 > 10 80 Rb 0.50000000000000 0.59339017186686 0.97684213481917 85.468 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.7206287 0.0000000 0.0000000 0.0000000 3.8934067 0.0000000 0.0000000 0.0000000 7.1866296 -------------------------- Born effective charges -------------------------- 1 Se -2.4294678 0.6974570 1.2284281 0.2461986 -1.0510584 -0.1846373 0.8023517 -0.3840845 -1.4059072 2 Se -2.4294678 0.6974570 -1.2284281 0.2461986 -1.0510584 0.1846373 -0.8023517 0.3840845 -1.4059072 3 Se -2.4294678 -0.6974570 -1.2284281 -0.2461986 -1.0510584 -0.1846373 -0.8023517 -0.3840845 -1.4059072 4 Se -2.4294678 -0.6974570 1.2284281 -0.2461986 -1.0510584 0.1846373 0.8023517 0.3840845 -1.4059072 5 Se 2.7366011 0.0000000 0.0000000 0.0000000 -0.5597899 -0.7640914 0.0000000 -1.5132214 0.5776983 6 Se 2.7366011 0.0000000 0.0000000 0.0000000 -0.5597899 0.7640914 0.0000000 1.5132214 0.5776983 7 Rb 1.2327775 0.0000000 0.0000000 0.0000000 1.3068926 0.1550081 0.0000000 0.0270137 1.0369836 8 Rb 1.2327775 0.0000000 0.0000000 0.0000000 1.3068926 -0.1550081 0.0000000 -0.0270137 1.0369836 9 Rb 0.8895570 0.0000000 0.0000000 0.0000000 1.3550142 -0.0974203 0.0000000 -0.1269638 1.1971324 10 Rb 0.8895570 0.0000000 0.0000000 0.0000000 1.3550142 0.0974203 0.0000000 0.1269638 1.1971324 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 240/240 Permutation basis: 4656/4656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 963 Number of blocks in projector: 963 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 133 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 133 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 133 Use standard eigh solver. Tree of FC basis block matrices: - (963, 939), data: False |-- (133, 129), data: True |-- (133, 129), data: True |-- (133, 129), data: True |-- (164, 162), data: True |-- (164, 162), data: True |-- (236, 228), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 320 - Time: 0.282 Solver_block: 200 / 320 - Time: 0.284 Solver_block: 300 / 320 - Time: 0.284 Solver_block: 320 / 320 - Time: 0.089 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.955 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 240/240 Permutation basis: 4656/4656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 963 Number of blocks in projector: 963 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 133 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 133 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 133 Use standard eigh solver. Tree of FC basis block matrices: - (963, 939), data: False |-- (133, 129), data: True |-- (133, 129), data: True |-- (133, 129), data: True |-- (164, 162), data: True |-- (164, 162), data: True |-- (236, 228), data: True Max 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 2026-01-07 22:22:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:22:16]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmc2_1 (36) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.814871044999999 -5.514510834999999 0.000000000000000 b 3.814871044999999 5.514510834999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.741514719999999 Atomic positions (fractional): 1 Se 0.58065939098043 0.91446657239360 0.32263773862989 78.960 2 Se 0.41934060901957 0.08553342760640 0.82263773862989 78.960 3 Se 0.08553342760640 0.41934060901957 0.32263773862989 78.960 4 Se 0.91446657239360 0.58065939098043 0.82263773862989 78.960 5 Se 0.71248178662089 0.28751821337911 0.00511484683221 78.960 6 Se 0.28751821337911 0.71248178662089 0.50511484683221 78.960 7 Rb 0.08248356812473 0.91751643187527 0.17292543626966 85.468 8 Rb 0.91751643187527 0.08248356812473 0.67292543626966 85.468 9 Rb 0.59339017186686 0.40660982813314 0.45368426963835 85.468 10 Rb 0.40660982813314 0.59339017186686 0.95368426963834 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.259484179999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.029021669999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.483029439999997 Atomic positions (fractional): 1 Se 0.37378149084351 0.16690359070659 0.16131886931494 78.960 > 1 2 Se 0.87378149084351 0.16690359070659 0.16131886931494 78.960 > 1 3 Se 0.37378149084351 0.16690359070659 0.66131886931494 78.960 > 1 4 Se 0.87378149084351 0.16690359070659 0.66131886931494 78.960 > 1 5 Se 0.12621850915649 0.83309640929341 0.41131886931494 78.960 > 5 6 Se 0.62621850915649 0.83309640929341 0.41131886931494 78.960 > 5 7 Se 0.12621850915649 0.83309640929341 0.91131886931494 78.960 > 5 8 Se 0.62621850915649 0.83309640929341 0.91131886931494 78.960 > 5 9 Se 0.12621850915649 0.16690359070659 0.16131886931494 78.960 > 9 10 Se 0.62621850915649 0.16690359070659 0.16131886931494 78.960 > 9 11 Se 0.12621850915649 0.16690359070659 0.66131886931494 78.960 > 9 12 Se 0.62621850915649 0.16690359070659 0.66131886931494 78.960 > 9 13 Se 0.37378149084351 0.83309640929341 0.41131886931494 78.960 > 13 14 Se 0.87378149084351 0.83309640929341 0.41131886931494 78.960 > 13 15 Se 0.37378149084351 0.83309640929341 0.91131886931494 78.960 > 13 16 Se 0.87378149084351 0.83309640929341 0.91131886931494 78.960 > 13 17 Se 0.25000000000000 0.78751821337911 0.00255742341611 78.960 > 17 18 Se 0.75000000000000 0.78751821337911 0.00255742341611 78.960 > 17 19 Se 0.25000000000000 0.78751821337911 0.50255742341611 78.960 > 17 20 Se 0.75000000000000 0.78751821337911 0.50255742341611 78.960 > 17 21 Se 0.25000000000000 0.21248178662088 0.25255742341611 78.960 > 21 22 Se 0.75000000000000 0.21248178662088 0.25255742341611 78.960 > 21 23 Se 0.25000000000000 0.21248178662088 0.75255742341611 78.960 > 21 24 Se 0.75000000000000 0.21248178662088 0.75255742341611 78.960 > 21 25 Se 0.12378149084351 0.66690359070659 0.16131886931494 78.960 > 1 26 Se 0.62378149084351 0.66690359070659 0.16131886931494 78.960 > 1 27 Se 0.12378149084351 0.66690359070659 0.66131886931494 78.960 > 1 28 Se 0.62378149084351 0.66690359070659 0.66131886931494 78.960 > 1 29 Se 0.37621850915649 0.33309640929341 0.41131886931494 78.960 > 5 30 Se 0.87621850915649 0.33309640929341 0.41131886931494 78.960 > 5 31 Se 0.37621850915649 0.33309640929341 0.91131886931494 78.960 > 5 32 Se 0.87621850915649 0.33309640929341 0.91131886931494 78.960 > 5 33 Se 0.37621850915649 0.66690359070659 0.16131886931494 78.960 > 9 34 Se 0.87621850915649 0.66690359070659 0.16131886931494 78.960 > 9 35 Se 0.37621850915649 0.66690359070659 0.66131886931494 78.960 > 9 36 Se 0.87621850915649 0.66690359070659 0.66131886931494 78.960 > 9 37 Se 0.12378149084351 0.33309640929341 0.41131886931494 78.960 > 13 38 Se 0.62378149084351 0.33309640929341 0.41131886931494 78.960 > 13 39 Se 0.12378149084351 0.33309640929341 0.91131886931494 78.960 > 13 40 Se 0.62378149084351 0.33309640929341 0.91131886931494 78.960 > 13 41 Se 0.00000000000000 0.28751821337911 0.00255742341611 78.960 > 17 42 Se 0.50000000000000 0.28751821337911 0.00255742341611 78.960 > 17 43 Se 0.00000000000000 0.28751821337911 0.50255742341611 78.960 > 17 44 Se 0.50000000000000 0.28751821337911 0.50255742341611 78.960 > 17 45 Se 0.00000000000000 0.71248178662089 0.25255742341611 78.960 > 21 46 Se 0.50000000000000 0.71248178662089 0.25255742341611 78.960 > 21 47 Se 0.00000000000000 0.71248178662089 0.75255742341611 78.960 > 21 48 Se 0.50000000000000 0.71248178662089 0.75255742341611 78.960 > 21 49 Rb 0.25000000000000 0.41751643187527 0.08646271813483 85.468 > 49 50 Rb 0.75000000000000 0.41751643187527 0.08646271813483 85.468 > 49 51 Rb 0.25000000000000 0.41751643187527 0.58646271813483 85.468 > 49 52 Rb 0.75000000000000 0.41751643187527 0.58646271813483 85.468 > 49 53 Rb 0.25000000000000 0.58248356812473 0.33646271813483 85.468 > 53 54 Rb 0.75000000000000 0.58248356812473 0.33646271813483 85.468 > 53 55 Rb 0.25000000000000 0.58248356812473 0.83646271813483 85.468 > 53 56 Rb 0.75000000000000 0.58248356812473 0.83646271813483 85.468 > 53 57 Rb 0.25000000000000 0.90660982813314 0.22684213481917 85.468 > 57 58 Rb 0.75000000000000 0.90660982813314 0.22684213481917 85.468 > 57 59 Rb 0.25000000000000 0.90660982813314 0.72684213481917 85.468 > 57 60 Rb 0.75000000000000 0.90660982813314 0.72684213481917 85.468 > 57 61 Rb 0.25000000000000 0.09339017186686 0.47684213481917 85.468 > 61 62 Rb 0.75000000000000 0.09339017186686 0.47684213481917 85.468 > 61 63 Rb 0.25000000000000 0.09339017186686 0.97684213481917 85.468 > 61 64 Rb 0.75000000000000 0.09339017186686 0.97684213481917 85.468 > 61 65 Rb 0.00000000000000 0.91751643187527 0.08646271813483 85.468 > 49 66 Rb 0.50000000000000 0.91751643187527 0.08646271813483 85.468 > 49 67 Rb 0.00000000000000 0.91751643187527 0.58646271813483 85.468 > 49 68 Rb 0.50000000000000 0.91751643187527 0.58646271813483 85.468 > 49 69 Rb 0.00000000000000 0.08248356812473 0.33646271813483 85.468 > 53 70 Rb 0.50000000000000 0.08248356812473 0.33646271813483 85.468 > 53 71 Rb 0.00000000000000 0.08248356812473 0.83646271813483 85.468 > 53 72 Rb 0.50000000000000 0.08248356812473 0.83646271813483 85.468 > 53 73 Rb 0.00000000000000 0.40660982813314 0.22684213481917 85.468 > 57 74 Rb 0.50000000000000 0.40660982813314 0.22684213481917 85.468 > 57 75 Rb 0.00000000000000 0.40660982813314 0.72684213481917 85.468 > 57 76 Rb 0.50000000000000 0.40660982813314 0.72684213481917 85.468 > 57 77 Rb 0.00000000000000 0.59339017186686 0.47684213481917 85.468 > 61 78 Rb 0.50000000000000 0.59339017186686 0.47684213481917 85.468 > 61 79 Rb 0.00000000000000 0.59339017186686 0.97684213481917 85.468 > 61 80 Rb 0.50000000000000 0.59339017186686 0.97684213481917 85.468 > 61 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.7206287 0.0000000 0.0000000 0.0000000 3.8934067 0.0000000 0.0000000 0.0000000 7.1866296 -------------------------- Born effective charges -------------------------- 1 Se -2.4294678 0.6974570 1.2284281 0.2461986 -1.0510584 -0.1846373 0.8023517 -0.3840845 -1.4059072 2 Se -2.4294678 0.6974570 -1.2284281 0.2461986 -1.0510584 0.1846373 -0.8023517 0.3840845 -1.4059072 3 Se -2.4294678 -0.6974570 -1.2284281 -0.2461986 -1.0510584 -0.1846373 -0.8023517 -0.3840845 -1.4059072 4 Se -2.4294678 -0.6974570 1.2284281 -0.2461986 -1.0510584 0.1846373 0.8023517 0.3840845 -1.4059072 5 Se 2.7366011 0.0000000 0.0000000 0.0000000 -0.5597899 -0.7640914 0.0000000 -1.5132214 0.5776983 6 Se 2.7366011 0.0000000 0.0000000 0.0000000 -0.5597899 0.7640914 0.0000000 1.5132214 0.5776983 7 Rb 1.2327775 0.0000000 0.0000000 0.0000000 1.3068926 0.1550081 0.0000000 0.0270137 1.0369836 8 Rb 1.2327775 0.0000000 0.0000000 0.0000000 1.3068926 -0.1550081 0.0000000 -0.0270137 1.0369836 9 Rb 0.8895570 0.0000000 0.0000000 0.0000000 1.3550142 -0.0974203 0.0000000 -0.1269638 1.1971324 10 Rb 0.8895570 0.0000000 0.0000000 0.0000000 1.3550142 0.0974203 0.0000000 0.1269638 1.1971324 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000002 (zzz) -0.00000002 (zzz) -0.00000002 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:22:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:22:26]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmc2_1 (36) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.814871044999999 -5.514510834999999 0.000000000000000 b 3.814871044999999 5.514510834999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.741514719999999 Atomic positions (fractional): 1 Se 0.58065939098043 0.91446657239360 0.32263773862989 78.960 2 Se 0.41934060901957 0.08553342760640 0.82263773862989 78.960 3 Se 0.08553342760640 0.41934060901957 0.32263773862989 78.960 4 Se 0.91446657239360 0.58065939098043 0.82263773862989 78.960 5 Se 0.71248178662089 0.28751821337911 0.00511484683221 78.960 6 Se 0.28751821337911 0.71248178662089 0.50511484683221 78.960 7 Rb 0.08248356812473 0.91751643187527 0.17292543626966 85.468 8 Rb 0.91751643187527 0.08248356812473 0.67292543626966 85.468 9 Rb 0.59339017186686 0.40660982813314 0.45368426963835 85.468 10 Rb 0.40660982813314 0.59339017186686 0.95368426963834 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.259484179999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.029021669999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.483029439999997 Atomic positions (fractional): 1 Se 0.37378149084351 0.16690359070659 0.16131886931494 78.960 > 1 2 Se 0.87378149084351 0.16690359070659 0.16131886931494 78.960 > 1 3 Se 0.37378149084351 0.16690359070659 0.66131886931494 78.960 > 1 4 Se 0.87378149084351 0.16690359070659 0.66131886931494 78.960 > 1 5 Se 0.12621850915649 0.83309640929341 0.41131886931494 78.960 > 5 6 Se 0.62621850915649 0.83309640929341 0.41131886931494 78.960 > 5 7 Se 0.12621850915649 0.83309640929341 0.91131886931494 78.960 > 5 8 Se 0.62621850915649 0.83309640929341 0.91131886931494 78.960 > 5 9 Se 0.12621850915649 0.16690359070659 0.16131886931494 78.960 > 9 10 Se 0.62621850915649 0.16690359070659 0.16131886931494 78.960 > 9 11 Se 0.12621850915649 0.16690359070659 0.66131886931494 78.960 > 9 12 Se 0.62621850915649 0.16690359070659 0.66131886931494 78.960 > 9 13 Se 0.37378149084351 0.83309640929341 0.41131886931494 78.960 > 13 14 Se 0.87378149084351 0.83309640929341 0.41131886931494 78.960 > 13 15 Se 0.37378149084351 0.83309640929341 0.91131886931494 78.960 > 13 16 Se 0.87378149084351 0.83309640929341 0.91131886931494 78.960 > 13 17 Se 0.25000000000000 0.78751821337911 0.00255742341611 78.960 > 17 18 Se 0.75000000000000 0.78751821337911 0.00255742341611 78.960 > 17 19 Se 0.25000000000000 0.78751821337911 0.50255742341611 78.960 > 17 20 Se 0.75000000000000 0.78751821337911 0.50255742341611 78.960 > 17 21 Se 0.25000000000000 0.21248178662088 0.25255742341611 78.960 > 21 22 Se 0.75000000000000 0.21248178662088 0.25255742341611 78.960 > 21 23 Se 0.25000000000000 0.21248178662088 0.75255742341611 78.960 > 21 24 Se 0.75000000000000 0.21248178662088 0.75255742341611 78.960 > 21 25 Se 0.12378149084351 0.66690359070659 0.16131886931494 78.960 > 1 26 Se 0.62378149084351 0.66690359070659 0.16131886931494 78.960 > 1 27 Se 0.12378149084351 0.66690359070659 0.66131886931494 78.960 > 1 28 Se 0.62378149084351 0.66690359070659 0.66131886931494 78.960 > 1 29 Se 0.37621850915649 0.33309640929341 0.41131886931494 78.960 > 5 30 Se 0.87621850915649 0.33309640929341 0.41131886931494 78.960 > 5 31 Se 0.37621850915649 0.33309640929341 0.91131886931494 78.960 > 5 32 Se 0.87621850915649 0.33309640929341 0.91131886931494 78.960 > 5 33 Se 0.37621850915649 0.66690359070659 0.16131886931494 78.960 > 9 34 Se 0.87621850915649 0.66690359070659 0.16131886931494 78.960 > 9 35 Se 0.37621850915649 0.66690359070659 0.66131886931494 78.960 > 9 36 Se 0.87621850915649 0.66690359070659 0.66131886931494 78.960 > 9 37 Se 0.12378149084351 0.33309640929341 0.41131886931494 78.960 > 13 38 Se 0.62378149084351 0.33309640929341 0.41131886931494 78.960 > 13 39 Se 0.12378149084351 0.33309640929341 0.91131886931494 78.960 > 13 40 Se 0.62378149084351 0.33309640929341 0.91131886931494 78.960 > 13 41 Se 0.00000000000000 0.28751821337911 0.00255742341611 78.960 > 17 42 Se 0.50000000000000 0.28751821337911 0.00255742341611 78.960 > 17 43 Se 0.00000000000000 0.28751821337911 0.50255742341611 78.960 > 17 44 Se 0.50000000000000 0.28751821337911 0.50255742341611 78.960 > 17 45 Se 0.00000000000000 0.71248178662089 0.25255742341611 78.960 > 21 46 Se 0.50000000000000 0.71248178662089 0.25255742341611 78.960 > 21 47 Se 0.00000000000000 0.71248178662089 0.75255742341611 78.960 > 21 48 Se 0.50000000000000 0.71248178662089 0.75255742341611 78.960 > 21 49 Rb 0.25000000000000 0.41751643187527 0.08646271813483 85.468 > 49 50 Rb 0.75000000000000 0.41751643187527 0.08646271813483 85.468 > 49 51 Rb 0.25000000000000 0.41751643187527 0.58646271813483 85.468 > 49 52 Rb 0.75000000000000 0.41751643187527 0.58646271813483 85.468 > 49 53 Rb 0.25000000000000 0.58248356812473 0.33646271813483 85.468 > 53 54 Rb 0.75000000000000 0.58248356812473 0.33646271813483 85.468 > 53 55 Rb 0.25000000000000 0.58248356812473 0.83646271813483 85.468 > 53 56 Rb 0.75000000000000 0.58248356812473 0.83646271813483 85.468 > 53 57 Rb 0.25000000000000 0.90660982813314 0.22684213481917 85.468 > 57 58 Rb 0.75000000000000 0.90660982813314 0.22684213481917 85.468 > 57 59 Rb 0.25000000000000 0.90660982813314 0.72684213481917 85.468 > 57 60 Rb 0.75000000000000 0.90660982813314 0.72684213481917 85.468 > 57 61 Rb 0.25000000000000 0.09339017186686 0.47684213481917 85.468 > 61 62 Rb 0.75000000000000 0.09339017186686 0.47684213481917 85.468 > 61 63 Rb 0.25000000000000 0.09339017186686 0.97684213481917 85.468 > 61 64 Rb 0.75000000000000 0.09339017186686 0.97684213481917 85.468 > 61 65 Rb 0.00000000000000 0.91751643187527 0.08646271813483 85.468 > 49 66 Rb 0.50000000000000 0.91751643187527 0.08646271813483 85.468 > 49 67 Rb 0.00000000000000 0.91751643187527 0.58646271813483 85.468 > 49 68 Rb 0.50000000000000 0.91751643187527 0.58646271813483 85.468 > 49 69 Rb 0.00000000000000 0.08248356812473 0.33646271813483 85.468 > 53 70 Rb 0.50000000000000 0.08248356812473 0.33646271813483 85.468 > 53 71 Rb 0.00000000000000 0.08248356812473 0.83646271813483 85.468 > 53 72 Rb 0.50000000000000 0.08248356812473 0.83646271813483 85.468 > 53 73 Rb 0.00000000000000 0.40660982813314 0.22684213481917 85.468 > 57 74 Rb 0.50000000000000 0.40660982813314 0.22684213481917 85.468 > 57 75 Rb 0.00000000000000 0.40660982813314 0.72684213481917 85.468 > 57 76 Rb 0.50000000000000 0.40660982813314 0.72684213481917 85.468 > 57 77 Rb 0.00000000000000 0.59339017186686 0.47684213481917 85.468 > 61 78 Rb 0.50000000000000 0.59339017186686 0.47684213481917 85.468 > 61 79 Rb 0.00000000000000 0.59339017186686 0.97684213481917 85.468 > 61 80 Rb 0.50000000000000 0.59339017186686 0.97684213481917 85.468 > 61 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.7206287 0.0000000 0.0000000 0.0000000 3.8934067 0.0000000 0.0000000 0.0000000 7.1866296 -------------------------- Born effective charges -------------------------- 1 Se -2.4294678 0.6974570 1.2284281 0.2461986 -1.0510584 -0.1846373 0.8023517 -0.3840845 -1.4059072 2 Se -2.4294678 0.6974570 -1.2284281 0.2461986 -1.0510584 0.1846373 -0.8023517 0.3840845 -1.4059072 3 Se -2.4294678 -0.6974570 -1.2284281 -0.2461986 -1.0510584 -0.1846373 -0.8023517 -0.3840845 -1.4059072 4 Se -2.4294678 -0.6974570 1.2284281 -0.2461986 -1.0510584 0.1846373 0.8023517 0.3840845 -1.4059072 5 Se 2.7366011 0.0000000 0.0000000 0.0000000 -0.5597899 -0.7640914 0.0000000 -1.5132214 0.5776983 6 Se 2.7366011 0.0000000 0.0000000 0.0000000 -0.5597899 0.7640914 0.0000000 1.5132214 0.5776983 7 Rb 1.2327775 0.0000000 0.0000000 0.0000000 1.3068926 0.1550081 0.0000000 0.0270137 1.0369836 8 Rb 1.2327775 0.0000000 0.0000000 0.0000000 1.3068926 -0.1550081 0.0000000 -0.0270137 1.0369836 9 Rb 0.8895570 0.0000000 0.0000000 0.0000000 1.3550142 -0.0974203 0.0000000 -0.1269638 1.1971324 10 Rb 0.8895570 0.0000000 0.0000000 0.0000000 1.3550142 0.0974203 0.0000000 0.1269638 1.1971324 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (zzz) -0.00000002 (zzz) -0.00000002 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.60, Number of G-points: 291, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.067 ( 0.000 0.000 0.000) 0.000 1.308 ( 0.000 0.000 -0.000) 0.000 1.414 ( 0.000 0.000 0.000) 0.000 1.629 ( 0.000 0.000 -0.000) 0.000 1.691 ( 0.000 0.000 -0.000) 0.000 1.734 ( 0.000 0.000 -0.000) 0.000 1.805 ( 0.000 0.000 0.000) 0.000 2.002 ( 0.000 0.000 0.000) 0.000 2.163 ( 0.000 0.000 -0.000) 0.000 2.200 ( 0.000 0.000 0.000) 0.000 2.266 ( 0.000 0.000 0.000) 0.000 2.361 ( 0.000 0.000 0.000) 0.000 2.444 ( 0.000 0.000 -0.000) 0.000 2.579 ( 0.000 0.000 0.000) 0.000 2.626 ( 0.000 0.000 -0.000) 0.000 2.746 ( 0.000 0.000 -0.000) 0.000 2.772 ( 0.000 0.000 -0.000) 0.000 3.013 ( 0.000 0.000 0.000) 0.000 3.121 ( 0.000 0.000 0.000) 0.000 3.368 ( 0.000 0.000 -0.000) 0.000 3.623 ( 0.000 0.000 -0.000) 0.000 3.743 ( 0.000 0.000 0.000) 0.000 3.933 ( 0.000 0.000 0.000) 0.000 6.483 ( 0.000 0.000 0.000) 0.000 6.705 ( 0.000 0.000 0.000) 0.000 6.965 ( 0.000 0.000 0.000) 0.000 7.023 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.268 ( 11.188 -7.643 0.000) 13.550 0.281 ( 11.479 -7.916 0.000) 13.944 0.522 ( 19.926 -15.903 0.000) 25.494 1.106 ( 3.835 -0.726 0.000) 3.903 1.357 ( 2.410 -4.486 0.000) 5.092 1.439 ( 2.222 -0.528 0.000) 2.284 1.602 ( -6.073 0.279 0.000) 6.080 1.735 ( 0.316 3.731 0.000) 3.745 1.768 ( 0.193 1.253 0.000) 1.268 1.823 ( 1.109 -0.572 0.000) 1.248 1.988 ( 0.365 2.381 0.000) 2.408 2.136 ( -5.183 0.060 0.000) 5.183 2.169 ( 1.383 1.802 0.000) 2.272 2.274 ( -1.177 -2.402 0.000) 2.675 2.410 ( -2.874 0.234 0.000) 2.884 2.456 ( 4.895 -1.822 0.000) 5.223 2.607 ( 2.853 -0.076 0.000) 2.854 2.608 ( -1.869 1.078 0.000) 2.158 2.735 ( -0.915 0.694 0.000) 1.149 2.812 ( 2.267 -0.304 0.000) 2.288 3.067 ( 4.870 0.129 0.000) 4.871 3.185 ( -7.463 -7.802 0.000) 10.796 3.385 ( 2.695 1.332 0.000) 3.006 3.617 ( -1.419 -1.015 0.000) 1.744 3.745 ( -1.995 -2.489 0.000) 3.190 3.908 ( -3.391 -0.117 0.000) 3.393 6.702 ( -0.372 0.014 0.000) 0.372 6.914 ( 3.008 6.662 0.000) 7.310 6.924 ( 0.128 4.808 0.000) 4.809 7.075 ( -0.860 -2.012 0.000) 2.188 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 11.612 -6.762 0.000) 13.437 0.551 ( 10.808 -7.182 0.000) 12.976 0.994 ( 16.591 -13.015 0.000) 21.087 1.184 ( 3.291 -1.153 0.000) 3.487 1.420 ( -1.890 -1.483 0.000) 2.402 1.506 ( 3.567 -1.241 0.000) 3.777 1.549 ( -0.003 -4.389 0.000) 4.389 1.681 ( -1.712 1.940 0.000) 2.588 1.722 ( -3.841 1.328 0.000) 4.064 1.817 ( -1.595 -0.449 0.000) 1.658 1.974 ( 1.072 2.588 0.000) 2.802 2.072 ( -0.744 2.059 0.000) 2.189 2.163 ( -0.889 1.455 0.000) 1.705 2.276 ( -2.137 -1.010 0.000) 2.364 2.355 ( -2.454 0.443 0.000) 2.493 2.516 ( 1.089 0.516 0.000) 1.205 2.580 ( -0.379 -0.849 0.000) 0.930 2.703 ( -0.469 -1.323 0.000) 1.404 2.706 ( 6.466 1.667 0.000) 6.678 2.841 ( 1.175 -0.401 0.000) 1.242 3.078 ( -1.770 1.985 0.000) 2.660 3.234 ( 5.475 -2.295 0.000) 5.937 3.415 ( 3.851 3.247 0.000) 5.037 3.603 ( -1.544 -1.258 0.000) 1.991 3.736 ( -2.970 -2.951 0.000) 4.187 3.835 ( -5.223 0.149 0.000) 5.226 6.695 ( -0.118 0.298 0.000) 0.320 6.839 ( -5.576 -0.731 0.000) 5.623 6.910 ( 3.536 5.865 0.000) 6.849 7.073 ( -1.393 -0.981 0.000) 1.704 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 9.213 -5.058 0.000) 10.511 0.795 ( 10.262 -5.923 0.000) 11.849 1.192 ( -3.550 -0.656 0.000) 3.610 1.246 ( 1.079 1.940 0.000) 2.220 1.448 ( 3.292 -6.762 0.000) 7.520 1.538 ( 2.081 1.540 0.000) 2.589 1.607 ( -0.937 -0.988 0.000) 1.362 1.640 ( -1.205 -0.641 0.000) 1.365 1.751 ( 5.630 -6.877 0.000) 8.888 1.817 ( 0.731 -2.951 0.000) 3.040 1.958 ( 0.571 2.359 0.000) 2.427 2.053 ( 1.115 3.427 0.000) 3.604 2.095 ( -3.734 3.088 0.000) 4.846 2.224 ( -5.005 1.848 0.000) 5.335 2.278 ( -4.386 1.265 0.000) 4.565 2.511 ( -0.267 0.635 0.000) 0.689 2.630 ( 4.548 -1.543 0.000) 4.802 2.681 ( -0.153 0.730 0.000) 0.746 2.801 ( 1.100 -0.656 0.000) 1.281 2.866 ( 1.178 -0.957 0.000) 1.518 3.053 ( 3.142 1.843 0.000) 3.643 3.291 ( -1.104 1.369 0.000) 1.759 3.468 ( 6.216 0.082 0.000) 6.217 3.606 ( 1.351 0.625 0.000) 1.489 3.711 ( -3.563 -1.631 0.000) 3.918 3.746 ( -5.648 -1.085 0.000) 5.752 6.695 ( 1.051 0.834 0.000) 1.342 6.764 ( -4.685 -1.165 0.000) 4.828 6.902 ( 1.610 2.920 0.000) 3.335 7.058 ( -1.265 -0.500 0.000) 1.361 ======================= Grid point 4 (5/84) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 0.000 -0.000 0.000) 0.000 0.958 ( 0.000 -0.000 0.000) 0.000 1.119 ( -0.000 0.000 0.000) 0.000 1.198 ( -0.000 -0.000 0.000) 0.000 1.499 ( 0.000 -0.000 0.000) 0.000 1.564 ( -0.000 -0.000 0.000) 0.000 1.586 ( 0.000 0.000 0.000) 0.000 1.662 ( 0.000 -0.000 0.000) 0.000 1.916 ( 0.000 -0.001 0.000) 0.001 1.920 ( -0.000 0.000 0.000) 0.001 1.943 ( 0.000 -0.000 0.000) 0.000 1.969 ( -0.000 0.000 0.000) 0.000 2.028 ( -0.000 0.000 0.000) 0.000 2.108 ( -0.000 0.000 0.000) 0.000 2.248 ( 0.000 -0.000 0.000) 0.000 2.503 ( 0.000 -0.000 0.000) 0.000 2.677 ( 0.000 0.000 0.000) 0.000 2.710 ( 0.000 -0.000 0.000) 0.000 2.775 ( -0.000 -0.000 0.000) 0.000 2.885 ( 0.000 -0.000 0.000) 0.000 3.107 ( 0.000 -0.000 0.000) 0.000 3.236 ( -0.000 -0.000 0.000) 0.000 3.562 ( 0.000 -0.000 0.000) 0.000 3.601 ( 0.000 -0.000 0.000) 0.000 3.668 ( -0.000 -0.000 0.000) 0.000 3.708 ( -0.000 -0.000 0.000) 0.000 6.712 ( 0.000 0.000 0.000) 0.000 6.718 ( -0.000 -0.000 0.000) 0.000 6.899 ( -0.000 -0.000 0.000) 0.000 7.050 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 10 (6/84) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( 14.302 0.000 0.000) 14.302 0.483 ( 15.143 0.000 0.000) 15.143 0.808 ( 22.300 0.000 0.000) 22.300 1.171 ( 3.692 0.000 0.000) 3.692 1.391 ( 4.278 0.000 0.000) 4.278 1.493 ( -6.068 -0.000 0.000) 6.068 1.495 ( 4.799 0.000 0.000) 4.799 1.719 ( -4.019 -0.000 0.000) 4.019 1.742 ( -2.142 -0.000 0.000) 2.142 1.809 ( -3.233 -0.000 0.000) 3.233 2.012 ( 0.232 0.000 0.000) 0.232 2.103 ( 1.163 0.000 0.000) 1.163 2.199 ( -1.463 -0.000 0.000) 1.463 2.223 ( -2.006 -0.000 0.000) 2.006 2.362 ( -1.166 -0.000 0.000) 1.166 2.526 ( 4.071 0.000 0.000) 4.071 2.564 ( -2.949 -0.000 0.000) 2.949 2.679 ( 2.124 0.000 0.000) 2.124 2.740 ( 3.709 0.000 0.000) 3.709 2.835 ( 0.225 0.000 0.000) 0.225 3.138 ( 0.143 0.000 0.000) 0.143 3.160 ( 6.106 0.000 0.000) 6.106 3.458 ( 4.269 0.000 0.000) 4.269 3.591 ( -0.750 -0.000 0.000) 0.750 3.694 ( -2.568 -0.000 0.000) 2.568 3.837 ( -5.499 -0.000 0.000) 5.499 6.698 ( 0.083 0.000 0.000) 0.083 6.830 ( -5.680 -0.000 0.000) 5.680 7.023 ( -1.711 -0.000 0.000) 1.711 7.026 ( 0.256 0.000 0.000) 0.256 ======================= Grid point 11 (7/84) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( 13.781 -2.235 0.000) 13.961 0.729 ( 14.041 -0.398 0.000) 14.047 1.156 ( 10.548 -3.137 0.000) 11.004 1.209 ( 3.920 -2.345 0.000) 4.568 1.386 ( -2.918 2.489 0.000) 3.836 1.504 ( 2.424 -5.667 0.000) 6.164 1.587 ( 5.861 0.744 0.000) 5.908 1.636 ( -5.014 0.142 0.000) 5.016 1.700 ( -0.021 1.562 0.000) 1.562 1.769 ( -2.000 -2.016 0.000) 2.840 2.004 ( -0.062 1.458 0.000) 1.460 2.114 ( -0.093 1.542 0.000) 1.545 2.132 ( -3.967 0.748 0.000) 4.037 2.216 ( -0.496 -1.106 0.000) 1.212 2.347 ( -1.483 2.534 0.000) 2.936 2.531 ( 0.207 0.585 0.000) 0.621 2.592 ( 3.125 -1.063 0.000) 3.301 2.672 ( -1.224 -1.019 0.000) 1.593 2.812 ( -0.308 1.097 0.000) 1.140 2.852 ( 5.154 -0.473 0.000) 5.176 3.106 ( -0.849 2.456 0.000) 2.598 3.259 ( 1.053 -2.807 0.000) 2.998 3.489 ( 1.753 1.076 0.000) 2.056 3.625 ( 4.347 0.820 0.000) 4.423 3.665 ( -1.647 -1.696 0.000) 2.364 3.735 ( -6.599 -0.192 0.000) 6.601 6.708 ( 1.347 0.286 0.000) 1.377 6.744 ( -4.886 -0.510 0.000) 4.913 6.966 ( -2.115 2.201 0.000) 3.052 7.040 ( -0.215 -0.964 0.000) 0.988 ======================= Grid point 12 (8/84) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 11.131 0.094 0.000) 11.131 0.936 ( 9.624 -0.698 0.000) 9.649 1.121 ( -3.825 1.536 0.000) 4.121 1.266 ( -3.608 4.771 0.000) 5.982 1.426 ( 2.287 -6.109 0.000) 6.523 1.548 ( -2.939 0.440 0.000) 2.972 1.614 ( 1.987 -4.192 0.000) 4.639 1.645 ( 3.999 2.564 0.000) 4.751 1.780 ( 5.458 -4.110 0.000) 6.832 1.812 ( 3.799 -4.898 0.000) 6.199 1.988 ( 0.282 1.062 0.000) 1.099 2.049 ( -3.986 2.616 0.000) 4.768 2.085 ( -1.285 0.881 0.000) 1.558 2.174 ( -5.118 4.765 0.000) 6.993 2.282 ( 1.506 2.902 0.000) 3.269 2.531 ( 1.089 2.057 0.000) 2.328 2.630 ( -1.327 -2.037 0.000) 2.431 2.718 ( 5.083 -1.615 0.000) 5.333 2.761 ( -4.413 0.143 0.000) 4.415 2.916 ( 2.545 1.982 0.000) 3.225 3.083 ( -2.074 -1.723 0.000) 2.696 3.226 ( -5.125 -0.912 0.000) 5.206 3.549 ( 4.323 -0.754 0.000) 4.389 3.592 ( -6.881 -0.603 0.000) 6.908 3.670 ( 0.337 0.144 0.000) 0.367 3.724 ( 5.339 0.957 0.000) 5.424 6.687 ( -2.898 -1.010 0.000) 3.069 6.738 ( 3.056 0.711 0.000) 3.138 6.905 ( -3.341 0.472 0.000) 3.374 7.049 ( 0.704 -0.045 0.000) 0.706 ======================= Grid point 13 (9/84) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( -5.975 5.877 0.000) 8.381 0.971 ( -1.136 9.170 0.000) 9.240 1.166 ( 5.646 -3.034 0.000) 6.409 1.216 ( 2.927 0.552 0.000) 2.979 1.479 ( -0.585 -2.885 0.000) 2.943 1.509 ( -1.250 -0.685 0.000) 1.426 1.646 ( -0.686 -0.698 0.000) 0.978 1.693 ( 4.343 3.363 0.000) 5.493 1.853 ( -5.630 0.683 0.000) 5.671 1.904 ( -0.548 -0.136 0.000) 0.564 1.964 ( -0.224 -3.195 0.000) 3.203 1.970 ( -4.118 7.082 0.000) 8.192 2.024 ( 4.278 -1.271 0.000) 4.462 2.160 ( 6.513 -1.788 0.000) 6.754 2.301 ( 2.817 1.668 0.000) 3.273 2.526 ( 1.599 2.259 0.000) 2.768 2.613 ( -3.700 -2.107 0.000) 4.258 2.677 ( -4.477 0.048 0.000) 4.477 2.816 ( 3.629 -0.004 0.000) 3.629 2.907 ( 0.004 2.564 0.000) 2.564 3.014 ( -6.607 -1.928 0.000) 6.883 3.207 ( -2.197 -4.994 0.000) 5.456 3.468 ( -8.113 -0.466 0.000) 8.126 3.607 ( 2.642 0.619 0.000) 2.714 3.720 ( 4.659 -0.295 0.000) 4.668 3.789 ( 4.609 2.057 0.000) 5.047 6.671 ( -0.774 -1.214 0.000) 1.439 6.791 ( 4.404 1.078 0.000) 4.534 6.848 ( -4.406 -1.690 0.000) 4.719 7.065 ( 1.234 0.154 0.000) 1.243 ======================= Grid point 14 (10/84) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( -6.490 9.331 0.000) 11.366 0.780 ( -5.685 11.643 0.000) 12.957 1.220 ( -2.215 1.930 0.000) 2.938 1.231 ( -1.062 4.662 0.000) 4.781 1.480 ( 0.616 2.222 0.000) 2.305 1.519 ( -0.350 0.504 0.000) 0.614 1.591 ( -2.170 2.074 0.000) 3.001 1.679 ( -0.623 -0.504 0.000) 0.802 1.755 ( 0.332 3.756 0.000) 3.771 1.858 ( -0.241 4.998 0.000) 5.003 1.917 ( -0.600 -2.172 0.000) 2.253 2.020 ( 2.543 -2.940 0.000) 3.887 2.119 ( 2.918 -2.169 0.000) 3.635 2.256 ( 0.292 -1.418 0.000) 1.448 2.349 ( 4.119 -0.129 0.000) 4.121 2.532 ( 1.128 1.684 0.000) 2.027 2.576 ( -1.348 -1.123 0.000) 1.755 2.635 ( -2.918 -2.673 0.000) 3.958 2.771 ( -5.157 2.494 0.000) 5.728 2.862 ( -1.355 1.829 0.000) 2.276 3.039 ( 4.751 -2.071 0.000) 5.183 3.208 ( -4.953 -4.759 0.000) 6.868 3.357 ( -5.601 -1.317 0.000) 5.754 3.642 ( 3.489 1.926 0.000) 3.985 3.791 ( 3.683 1.053 0.000) 3.830 3.838 ( 3.987 0.886 0.000) 4.084 6.682 ( 0.419 -0.959 0.000) 1.046 6.786 ( -6.870 -4.169 0.000) 8.036 6.863 ( 5.089 1.041 0.000) 5.195 7.082 ( 0.905 0.033 0.000) 0.906 ======================= Grid point 15 (11/84) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( -4.098 12.317 0.000) 12.981 0.548 ( -4.971 13.221 0.000) 14.125 0.969 ( -8.567 20.331 0.000) 22.062 1.137 ( -3.828 1.934 0.000) 4.289 1.466 ( -0.210 2.739 0.000) 2.747 1.513 ( 0.839 4.452 0.000) 4.531 1.570 ( -0.219 -1.293 0.000) 1.311 1.683 ( -0.806 0.447 0.000) 0.922 1.714 ( -2.150 -2.425 0.000) 3.241 1.863 ( 3.651 2.573 0.000) 4.467 1.942 ( 1.183 -1.559 0.000) 1.957 2.105 ( -0.380 -2.166 0.000) 2.199 2.137 ( 2.880 -1.100 0.000) 3.083 2.275 ( -0.029 -2.476 0.000) 2.476 2.396 ( 1.362 -0.622 0.000) 1.497 2.478 ( -5.146 1.377 0.000) 5.327 2.594 ( 1.150 -0.880 0.000) 1.448 2.634 ( 0.018 1.033 0.000) 1.033 2.703 ( -1.128 -1.295 0.000) 1.717 2.832 ( 0.214 1.587 0.000) 1.601 3.058 ( -5.694 -0.820 0.000) 5.753 3.250 ( 4.949 -3.535 0.000) 6.082 3.350 ( 5.248 -1.007 0.000) 5.344 3.670 ( 3.134 2.793 0.000) 4.198 3.814 ( 2.269 2.701 0.000) 3.528 3.906 ( 4.476 -0.499 0.000) 4.503 6.682 ( -12.428 -6.688 0.000) 14.114 6.703 ( -1.316 -0.543 0.000) 1.424 6.934 ( 4.501 0.821 0.000) 4.575 7.089 ( -0.262 -0.082 0.000) 0.274 ======================= Grid point 16 (12/84) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( -0.000 14.194 0.000) 14.194 0.340 ( -0.000 14.677 0.000) 14.677 0.610 ( -0.000 25.989 0.000) 25.989 1.083 ( -0.000 1.358 0.000) 1.358 1.420 ( -0.000 8.886 0.000) 8.886 1.433 ( -0.000 1.800 0.000) 1.800 1.594 ( 0.000 -2.481 0.000) 2.481 1.668 ( 0.000 -1.687 0.000) 1.687 1.730 ( 0.000 -2.040 0.000) 2.040 1.848 ( -0.000 4.663 0.000) 4.663 1.981 ( 0.000 -1.829 0.000) 1.829 2.106 ( 0.000 -3.605 0.000) 3.605 2.233 ( 0.000 -0.659 0.000) 0.659 2.295 ( 0.000 -1.520 0.000) 1.520 2.364 ( -0.000 0.238 0.000) 0.238 2.451 ( 0.000 -1.340 0.000) 1.340 2.602 ( -0.000 2.655 0.000) 2.655 2.619 ( 0.000 -0.697 0.000) 0.697 2.721 ( 0.000 -2.092 0.000) 2.092 2.813 ( -0.000 2.703 0.000) 2.703 3.002 ( 0.000 -0.931 0.000) 0.931 3.320 ( 0.000 -4.213 0.000) 4.213 3.527 ( 0.000 -3.680 0.000) 3.680 3.684 ( -0.000 2.599 0.000) 2.599 3.823 ( -0.000 1.153 0.000) 1.153 4.005 ( 0.000 -2.132 0.000) 2.132 6.482 ( 0.000 -0.130 0.000) 0.130 6.706 ( -0.000 0.078 0.000) 0.078 6.971 ( -0.000 0.502 0.000) 0.502 7.084 ( 0.000 -0.211 0.000) 0.211 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 12.958 0.000 0.000) 12.958 0.941 ( 10.107 0.000 0.000) 10.107 1.177 ( 0.453 0.000 0.000) 0.453 1.311 ( 4.395 0.000 0.000) 4.395 1.353 ( -4.455 -0.000 0.000) 4.455 1.513 ( 3.161 0.000 0.000) 3.161 1.564 ( -3.409 -0.000 0.000) 3.409 1.704 ( 6.416 0.000 0.000) 6.416 1.731 ( 0.204 0.000 0.000) 0.204 1.743 ( 4.399 0.000 0.000) 4.399 2.003 ( -0.929 -0.000 0.000) 0.929 2.080 ( -1.971 -0.000 0.000) 1.971 2.087 ( -2.699 -0.000 0.000) 2.699 2.227 ( 0.149 0.000 0.000) 0.149 2.333 ( -2.224 -0.000 0.000) 2.224 2.566 ( 3.363 0.000 0.000) 3.363 2.606 ( -1.451 -0.000 0.000) 1.451 2.682 ( 4.314 0.000 0.000) 4.314 2.768 ( -4.094 -0.000 0.000) 4.094 2.943 ( 3.950 0.000 0.000) 3.950 3.058 ( -5.355 -0.000 0.000) 5.355 3.210 ( -5.690 -0.000 0.000) 5.690 3.540 ( 4.640 0.000 0.000) 4.640 3.583 ( -7.428 -0.000 0.000) 7.428 3.672 ( 0.465 0.000 0.000) 0.465 3.737 ( 6.359 0.000 0.000) 6.359 6.675 ( -2.972 -0.000 0.000) 2.972 6.746 ( 3.153 0.000 0.000) 3.153 6.912 ( -4.811 -0.000 0.000) 4.811 7.048 ( 1.115 0.000 0.000) 1.115 ======================= Grid point 20 (14/84) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( 0.104 1.749 0.000) 1.752 1.103 ( 9.421 -0.609 0.000) 9.441 1.196 ( 2.799 8.446 0.000) 8.898 1.254 ( -1.245 2.516 0.000) 2.808 1.373 ( 0.546 -6.109 0.000) 6.133 1.510 ( -2.798 0.395 0.000) 2.826 1.577 ( 0.397 -4.172 0.000) 4.191 1.746 ( 4.026 1.933 0.000) 4.466 1.797 ( 1.541 -2.272 0.000) 2.746 1.838 ( 3.123 -3.033 0.000) 4.353 1.994 ( -0.160 1.374 0.000) 1.383 2.035 ( -1.032 1.396 0.000) 1.736 2.087 ( 2.181 1.027 0.000) 2.411 2.179 ( -1.084 3.325 0.000) 3.497 2.322 ( 1.143 -0.067 0.000) 1.145 2.570 ( -2.251 0.101 0.000) 2.253 2.611 ( 2.447 2.048 0.000) 3.191 2.682 ( -5.047 1.195 0.000) 5.186 2.787 ( 5.728 -2.225 0.000) 6.145 2.940 ( -4.130 -1.331 0.000) 4.339 2.992 ( -2.959 1.766 0.000) 3.446 3.104 ( -7.001 -3.415 0.000) 7.789 3.453 ( -8.262 -0.529 0.000) 8.279 3.622 ( 4.754 0.438 0.000) 4.774 3.712 ( 3.730 -0.262 0.000) 3.739 3.823 ( 4.547 0.783 0.000) 4.614 6.648 ( -0.877 -0.623 0.000) 1.076 6.809 ( 4.347 0.446 0.000) 4.369 6.825 ( -5.689 -0.462 0.000) 5.708 7.067 ( 1.097 0.048 0.000) 1.098 ======================= Grid point 21 (15/84) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( -1.883 8.304 0.000) 8.515 1.040 ( -4.453 10.562 0.000) 11.463 1.240 ( 5.860 -1.855 0.000) 6.147 1.261 ( -0.834 1.348 0.000) 1.585 1.460 ( 3.378 -1.948 0.000) 3.900 1.485 ( -0.267 -1.924 0.000) 1.942 1.601 ( -2.457 -3.336 0.000) 4.143 1.780 ( -0.995 3.546 0.000) 3.683 1.807 ( 1.559 1.983 0.000) 2.523 1.897 ( -1.116 -0.778 0.000) 1.360 1.925 ( 1.416 0.270 0.000) 1.442 2.005 ( -1.346 4.330 0.000) 4.535 2.100 ( 4.652 0.635 0.000) 4.695 2.253 ( 5.181 0.391 0.000) 5.196 2.339 ( 1.614 -0.518 0.000) 1.695 2.519 ( -3.957 -1.376 0.000) 4.189 2.587 ( -4.381 -1.048 0.000) 4.505 2.627 ( 3.167 4.462 0.000) 5.471 2.810 ( -6.373 1.250 0.000) 6.494 2.909 ( -1.483 1.485 0.000) 2.098 2.967 ( 4.707 -4.316 0.000) 6.387 3.072 ( -4.919 -5.745 0.000) 7.563 3.335 ( -6.443 -0.783 0.000) 6.490 3.680 ( 3.743 1.240 0.000) 3.943 3.785 ( 3.851 -0.834 0.000) 3.940 3.870 ( 2.819 1.271 0.000) 3.092 6.648 ( -1.673 -1.690 0.000) 2.378 6.732 ( -5.542 -0.896 0.000) 5.614 6.884 ( 5.098 0.714 0.000) 5.148 7.081 ( 0.534 -0.084 0.000) 0.541 ======================= Grid point 22 (16/84) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( -0.931 11.879 0.000) 11.915 0.840 ( -3.760 12.198 0.000) 12.764 1.188 ( -3.787 2.339 0.000) 4.451 1.307 ( 1.562 5.332 0.000) 5.557 1.491 ( -0.221 -2.274 0.000) 2.284 1.527 ( 1.155 1.072 0.000) 1.576 1.603 ( -0.907 -2.273 0.000) 2.447 1.623 ( -3.612 5.886 0.000) 6.906 1.839 ( 2.324 6.145 0.000) 6.570 1.887 ( 0.465 0.493 0.000) 0.677 1.938 ( 2.367 0.660 0.000) 2.457 2.038 ( 3.916 -4.019 0.000) 5.611 2.147 ( -0.769 2.874 0.000) 2.975 2.219 ( -1.214 -0.678 0.000) 1.390 2.400 ( 0.453 0.579 0.000) 0.735 2.503 ( -1.771 -1.210 0.000) 2.145 2.553 ( -0.093 -1.796 0.000) 1.798 2.634 ( 0.934 0.797 0.000) 1.228 2.704 ( -2.170 1.059 0.000) 2.415 2.879 ( -0.169 1.783 0.000) 1.791 3.021 ( -4.950 -2.606 0.000) 5.594 3.119 ( 1.174 -6.567 0.000) 6.671 3.310 ( 3.381 -2.550 0.000) 4.234 3.718 ( 2.646 1.348 0.000) 2.970 3.845 ( 2.261 -0.255 0.000) 2.275 3.897 ( 2.374 0.354 0.000) 2.400 6.577 ( -9.492 -2.792 0.000) 9.894 6.703 ( 0.457 0.059 0.000) 0.461 6.953 ( 4.137 0.798 0.000) 4.213 7.084 ( -0.507 -0.262 0.000) 0.570 ======================= Grid point 23 (17/84) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( -0.000 13.448 0.000) 13.448 0.659 ( -0.000 13.309 0.000) 13.309 1.126 ( -0.000 2.292 0.000) 2.292 1.146 ( -0.000 19.727 0.000) 19.727 1.496 ( -0.000 3.520 0.000) 3.520 1.527 ( 0.000 -3.347 0.000) 3.347 1.565 ( -0.000 1.042 0.000) 1.042 1.648 ( 0.000 -4.763 0.000) 4.763 1.731 ( -0.000 9.953 0.000) 9.953 1.929 ( 0.000 -2.355 0.000) 2.355 1.990 ( -0.000 7.228 0.000) 7.228 2.017 ( 0.000 -4.070 0.000) 4.070 2.173 ( 0.000 -4.672 0.000) 4.672 2.246 ( 0.000 -2.214 0.000) 2.214 2.370 ( -0.000 0.171 0.000) 0.171 2.462 ( -0.000 3.109 0.000) 3.109 2.588 ( 0.000 -2.111 0.000) 2.111 2.657 ( 0.000 -3.365 0.000) 3.365 2.681 ( -0.000 3.273 0.000) 3.273 2.867 ( -0.000 1.761 0.000) 1.761 2.977 ( 0.000 -1.156 0.000) 1.156 3.191 ( 0.000 -6.618 0.000) 6.618 3.431 ( 0.000 -5.008 0.000) 5.008 3.729 ( -0.000 1.410 0.000) 1.410 3.855 ( -0.000 1.295 0.000) 1.295 3.946 ( 0.000 -2.608 0.000) 2.608 6.478 ( 0.000 -0.169 0.000) 0.169 6.708 ( -0.000 0.107 0.000) 0.107 6.986 ( -0.000 0.695 0.000) 0.695 7.078 ( 0.000 -0.287 0.000) 0.287 ======================= Grid point 28 (18/84) ======================= q-point: ( 0.38 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 2.378 0.000 0.000) 2.378 1.196 ( -4.142 -0.000 0.000) 4.142 1.201 ( 2.026 0.000 0.000) 2.026 1.268 ( -1.430 -0.000 0.000) 1.430 1.432 ( 6.925 0.000 0.000) 6.925 1.463 ( -0.972 -0.000 0.000) 0.972 1.539 ( -2.186 -0.000 0.000) 2.186 1.798 ( 0.095 0.000 0.000) 0.095 1.833 ( 0.976 0.000 0.000) 0.976 1.835 ( 5.091 0.000 0.000) 5.091 2.001 ( -2.648 -0.000 0.000) 2.648 2.050 ( 4.029 0.000 0.000) 4.029 2.145 ( -3.283 -0.000 0.000) 3.283 2.217 ( 9.915 0.000 0.000) 9.915 2.351 ( 1.728 0.000 0.000) 1.728 2.506 ( -5.423 -0.000 0.000) 5.423 2.573 ( -5.494 -0.000 0.000) 5.494 2.717 ( 3.990 0.000 0.000) 3.990 2.825 ( -2.889 -0.000 0.000) 2.889 2.879 ( 4.632 0.000 0.000) 4.632 2.919 ( -10.312 -0.000 0.000) 10.312 3.006 ( -0.739 -0.000 0.000) 0.739 3.325 ( -6.585 -0.000 0.000) 6.585 3.695 ( 3.384 0.000 0.000) 3.384 3.773 ( 3.792 0.000 0.000) 3.792 3.885 ( 2.576 0.000 0.000) 2.576 6.627 ( -2.706 -0.000 0.000) 2.706 6.725 ( -4.430 -0.000 0.000) 4.430 6.893 ( 5.071 0.000 0.000) 5.071 7.080 ( 0.398 0.000 0.000) 0.398 ======================= Grid point 30 (19/84) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 1.145 8.458 0.000) 8.535 1.081 ( -3.178 8.179 0.000) 8.774 1.212 ( -2.896 -1.791 0.000) 3.405 1.282 ( 2.035 -2.829 0.000) 3.485 1.423 ( -2.041 -2.694 0.000) 3.380 1.504 ( -3.583 -3.191 0.000) 4.798 1.565 ( 6.127 1.232 0.000) 6.249 1.783 ( -1.168 1.815 0.000) 2.158 1.885 ( 3.585 0.492 0.000) 3.618 1.913 ( 3.031 -1.527 0.000) 3.394 1.944 ( -1.447 2.092 0.000) 2.544 2.050 ( 1.820 6.188 0.000) 6.450 2.169 ( 4.217 -2.200 0.000) 4.757 2.296 ( -4.349 5.471 0.000) 6.989 2.398 ( 4.484 -1.172 0.000) 4.634 2.425 ( -1.603 -3.548 0.000) 3.893 2.517 ( -1.288 -1.501 0.000) 1.978 2.709 ( -5.198 4.788 0.000) 7.067 2.752 ( 0.147 3.027 0.000) 3.030 2.844 ( -1.763 -4.901 0.000) 5.209 2.972 ( -0.801 -2.328 0.000) 2.462 2.998 ( 1.668 -2.311 0.000) 2.850 3.258 ( -1.592 -1.468 0.000) 2.166 3.733 ( 1.662 0.136 0.000) 1.667 3.829 ( 2.464 -0.494 0.000) 2.513 3.912 ( 1.230 0.471 0.000) 1.318 6.539 ( -6.793 -0.751 0.000) 6.835 6.704 ( 0.514 0.038 0.000) 0.515 6.967 ( 3.909 0.319 0.000) 3.922 7.079 ( -0.552 -0.109 0.000) 0.563 ======================= Grid point 31 (20/84) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( -0.000 11.573 0.000) 11.573 0.936 ( -0.000 10.931 0.000) 10.931 1.176 ( -0.000 1.617 0.000) 1.617 1.343 ( 0.000 -1.862 0.000) 1.862 1.443 ( 0.000 -3.772 0.000) 3.772 1.516 ( 0.000 -4.503 0.000) 4.503 1.595 ( -0.000 2.754 0.000) 2.754 1.702 ( -0.000 9.483 0.000) 9.483 1.893 ( -0.000 0.253 0.000) 0.253 1.929 ( -0.000 1.238 0.000) 1.238 1.947 ( -0.000 1.377 0.000) 1.377 2.061 ( 0.000 -2.078 0.000) 2.078 2.157 ( -0.000 7.182 0.000) 7.182 2.232 ( 0.000 -0.068 0.000) 0.068 2.365 ( 0.000 -0.930 0.000) 0.930 2.525 ( 0.000 -3.085 0.000) 3.085 2.557 ( -0.000 4.363 0.000) 4.363 2.582 ( 0.000 -2.866 0.000) 2.866 2.735 ( -0.000 1.894 0.000) 1.894 2.872 ( 0.000 -1.756 0.000) 1.756 2.955 ( 0.000 -0.655 0.000) 0.655 3.056 ( 0.000 -4.455 0.000) 4.455 3.306 ( 0.000 -5.352 0.000) 5.352 3.747 ( -0.000 0.155 0.000) 0.155 3.858 ( 0.000 -0.815 0.000) 0.815 3.918 ( -0.000 0.211 0.000) 0.211 6.475 ( 0.000 -0.111 0.000) 0.111 6.710 ( -0.000 0.073 0.000) 0.073 7.000 ( -0.000 0.482 0.000) 0.482 7.072 ( 0.000 -0.194 0.000) 0.194 ======================= Grid point 39 (21/84) ======================= q-point: (-0.50 0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( 0.000 -0.000 0.000) 0.000 1.114 ( 0.000 -0.000 0.000) 0.000 1.164 ( 0.000 -0.000 0.000) 0.000 1.266 ( 0.000 -0.000 0.000) 0.000 1.387 ( -0.000 0.000 0.000) 0.000 1.450 ( -0.000 0.000 0.000) 0.000 1.634 ( 0.000 -0.000 0.000) 0.000 1.784 ( 0.000 -0.000 0.000) 0.000 1.890 ( 0.000 -0.000 0.000) 0.000 1.942 ( 0.000 -0.000 0.000) 0.000 1.954 ( 0.000 -0.000 0.000) 0.000 2.161 ( 0.000 -0.000 0.000) 0.000 2.172 ( 0.000 -0.000 0.000) 0.000 2.286 ( 0.000 -0.000 0.000) 0.000 2.316 ( -0.000 0.000 0.000) 0.000 2.482 ( -0.000 0.000 0.000) 0.000 2.546 ( 0.000 -0.000 0.000) 0.000 2.608 ( 0.000 -0.000 0.000) 0.000 2.803 ( 0.000 -0.000 0.000) 0.000 2.807 ( -0.000 0.000 0.000) 0.000 2.948 ( 0.000 -0.000 0.000) 0.000 2.999 ( 0.000 -0.000 0.000) 0.000 3.236 ( 0.000 -0.000 0.000) 0.000 3.745 ( 0.000 -0.000 0.000) 0.000 3.848 ( -0.000 0.000 0.000) 0.000 3.924 ( 0.000 -0.000 0.000) 0.000 6.473 ( 0.000 -0.000 0.000) 0.000 6.711 ( 0.000 -0.000 0.000) 0.000 7.006 ( 0.000 -0.000 0.000) 0.000 7.070 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 69 (22/84) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.316 ( 0.000 0.000 14.480) 14.480 0.324 ( 0.000 0.000 14.813) 14.813 0.521 ( 0.000 0.000 23.512) 23.512 1.067 ( 0.000 0.000 -0.264) 0.264 1.253 ( 0.000 0.000 -5.379) 5.379 1.444 ( 0.000 0.000 2.623) 2.623 1.619 ( 0.000 0.000 -0.731) 0.731 1.672 ( 0.000 0.000 -4.733) 4.733 1.680 ( 0.000 0.000 -1.342) 1.342 1.808 ( 0.000 0.000 -0.536) 0.536 2.026 ( 0.000 0.000 -4.495) 4.495 2.151 ( 0.000 0.000 -3.902) 3.902 2.185 ( 0.000 0.000 1.070) 1.070 2.269 ( 0.000 0.000 -0.345) 0.345 2.353 ( 0.000 0.000 -0.346) 0.346 2.550 ( 0.000 0.000 1.744) 1.744 2.554 ( 0.000 0.000 -1.885) 1.885 2.591 ( 0.000 0.000 -2.965) 2.965 2.792 ( 0.000 0.000 3.798) 3.798 2.903 ( 0.000 0.000 6.563) 6.563 3.016 ( 0.000 0.000 0.071) 0.071 3.141 ( 0.000 0.000 1.609) 1.609 3.478 ( 0.000 0.000 0.544) 0.544 3.698 ( 0.000 0.000 0.476) 0.476 3.712 ( 0.000 0.000 -2.741) 2.741 3.919 ( 0.000 0.000 -1.369) 1.369 6.520 ( 0.000 0.000 3.317) 3.317 6.908 ( 0.000 0.000 0.515) 0.515 6.937 ( 0.000 0.000 -2.574) 2.574 7.013 ( 0.000 0.000 -0.888) 0.888 ======================= Grid point 70 (23/84) ======================= q-point: ( 0.12 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.385 ( 6.653 -2.920 11.548) 13.644 0.441 ( 6.562 -6.416 11.483) 14.700 0.751 ( 14.474 -10.671 15.360) 23.650 1.106 ( 3.807 -0.736 -0.284) 3.888 1.303 ( 2.546 -4.920 -4.849) 7.362 1.468 ( 1.869 -0.336 2.206) 2.910 1.563 ( -6.337 0.231 -3.546) 7.265 1.665 ( 2.862 1.381 -3.393) 4.649 1.726 ( 0.389 -0.258 -2.377) 2.422 1.829 ( 1.801 0.672 -0.063) 1.924 1.981 ( -1.794 2.606 -2.242) 3.878 2.131 ( -1.882 -0.880 -1.904) 2.818 2.175 ( -1.592 2.392 1.281) 3.146 2.254 ( -0.715 -2.758 -1.176) 3.083 2.410 ( 3.934 -1.083 -3.027) 5.081 2.455 ( -6.022 1.227 1.313) 6.285 2.585 ( 3.120 2.339 -0.733) 3.968 2.631 ( 3.198 -1.489 0.255) 3.537 2.776 ( -1.302 0.589 3.626) 3.897 2.870 ( -1.474 -0.048 4.982) 5.196 3.076 ( 4.877 1.044 0.678) 5.033 3.166 ( -0.246 -2.670 -0.203) 2.689 3.433 ( -1.301 1.411 2.261) 2.966 3.655 ( -3.054 -0.305 2.030) 3.680 3.715 ( -1.673 -2.511 -2.391) 3.850 3.896 ( -3.104 -0.154 -1.279) 3.360 6.613 ( 4.945 0.499 -3.065) 5.840 6.889 ( -3.932 0.604 -2.199) 4.546 6.932 ( 3.993 3.887 0.421) 5.589 7.040 ( 0.681 -1.644 -1.733) 2.484 ======================= Grid point 71 (24/84) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 10.346 -5.307 5.368) 12.807 0.644 ( 8.618 -6.391 7.855) 13.297 1.111 ( 12.600 -10.418 8.161) 18.273 1.185 ( 3.146 -1.649 0.002) 3.552 1.396 ( -1.253 -2.610 -2.442) 3.788 1.481 ( 1.027 -3.802 -3.278) 5.124 1.530 ( 1.510 -2.124 -0.265) 2.620 1.659 ( -0.066 1.849 -1.556) 2.418 1.718 ( -1.279 0.913 -0.221) 1.587 1.819 ( -1.424 0.532 0.244) 1.540 1.937 ( 0.099 2.506 -2.709) 3.692 2.083 ( -2.516 2.006 0.408) 3.244 2.148 ( -0.820 0.458 -1.184) 1.511 2.263 ( -2.354 -1.529 -0.792) 2.917 2.380 ( -1.197 0.275 1.069) 1.628 2.479 ( 2.866 -0.041 -3.036) 4.175 2.585 ( 0.274 1.519 1.027) 1.854 2.704 ( 2.025 0.747 0.435) 2.201 2.763 ( 2.512 -0.493 3.680) 4.483 2.858 ( -0.331 -0.472 2.043) 2.123 3.087 ( -0.678 2.425 0.770) 2.633 3.227 ( 4.774 -1.187 -0.762) 4.978 3.433 ( 3.174 2.371 1.544) 4.252 3.614 ( -2.424 -0.517 0.639) 2.560 3.710 ( -2.834 -2.972 -1.898) 4.524 3.827 ( -5.148 -0.156 -0.890) 5.227 6.648 ( 1.175 0.669 -2.907) 3.206 6.809 ( -5.301 -0.354 -2.448) 5.850 6.943 ( 2.676 3.725 1.987) 4.999 7.055 ( -0.537 -0.803 -1.338) 1.650 ======================= Grid point 72 (25/84) ======================= q-point: ( 0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 10.752 -4.513 2.545) 11.935 0.847 ( 7.582 -4.923 5.208) 10.433 1.202 ( -4.092 -0.753 0.894) 4.256 1.244 ( -2.113 1.943 -1.180) 3.104 1.461 ( 3.862 -7.264 0.903) 8.277 1.536 ( 2.874 1.263 0.600) 3.196 1.620 ( 0.035 -3.505 -0.105) 3.507 1.661 ( -1.441 2.368 1.542) 3.172 1.704 ( 5.333 -6.378 -2.465) 8.671 1.818 ( 1.291 -1.892 -0.267) 2.306 1.919 ( 0.476 2.133 -3.130) 3.817 2.018 ( -2.285 3.664 -2.866) 5.183 2.102 ( -2.098 1.047 1.314) 2.687 2.243 ( -2.097 -1.116 0.775) 2.499 2.327 ( -4.077 3.279 3.411) 6.246 2.494 ( 0.485 0.979 -1.048) 1.514 2.615 ( 4.358 -0.014 -1.064) 4.486 2.695 ( -0.999 -0.418 0.859) 1.382 2.804 ( -0.238 0.505 0.606) 0.824 2.892 ( 2.324 -1.413 1.966) 3.356 3.066 ( 2.768 1.771 1.073) 3.457 3.277 ( -0.289 1.191 -1.412) 1.870 3.478 ( 4.835 0.387 0.939) 4.940 3.600 ( 0.810 0.771 -0.622) 1.280 3.687 ( -3.397 -1.961 -1.691) 4.272 3.742 ( -5.588 -0.954 -0.644) 5.705 6.656 ( 1.291 0.932 -2.801) 3.222 6.733 ( -4.506 -0.827 -2.401) 5.172 6.941 ( 1.256 2.083 2.637) 3.587 7.049 ( -0.763 -0.368 -0.709) 1.104 ======================= Grid point 73 (26/84) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 0.000 -0.000 3.858) 3.858 0.984 ( 0.000 -0.000 2.253) 2.253 1.109 ( -0.000 0.000 -0.687) 0.687 1.196 ( -0.000 -0.000 -0.018) 0.018 1.521 ( 0.000 -0.000 2.110) 2.110 1.577 ( -0.000 -0.000 0.994) 0.994 1.600 ( 0.000 0.000 0.942) 0.942 1.653 ( 0.000 -0.000 -0.818) 0.818 1.867 ( 0.001 -0.001 -3.813) 3.813 1.869 ( -0.001 0.001 -5.106) 5.106 1.901 ( 0.000 -0.000 -1.383) 1.383 1.923 ( -0.000 0.000 -2.780) 2.780 2.104 ( 0.000 -0.000 4.878) 4.878 2.178 ( -0.000 0.000 4.365) 4.365 2.275 ( 0.000 -0.000 2.027) 2.027 2.492 ( 0.000 -0.000 -0.866) 0.866 2.674 ( 0.000 0.000 -0.177) 0.177 2.683 ( -0.000 -0.000 -1.685) 1.685 2.785 ( -0.000 -0.000 0.837) 0.837 2.914 ( 0.000 -0.000 1.955) 1.955 3.116 ( 0.000 -0.000 0.821) 0.821 3.232 ( 0.000 -0.000 -0.582) 0.582 3.551 ( 0.000 -0.000 -0.711) 0.711 3.590 ( 0.000 -0.000 -0.827) 0.827 3.663 ( 0.000 -0.000 -0.521) 0.521 3.693 ( -0.000 -0.000 -1.331) 1.331 6.670 ( 0.000 -0.000 -3.306) 3.306 6.691 ( -0.000 -0.000 -1.894) 1.894 6.939 ( -0.000 -0.000 2.801) 2.801 7.044 ( 0.000 -0.000 -0.451) 0.451 ======================= Grid point 79 (27/84) ======================= q-point: ( 0.12 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 11.563 0.000 7.509) 13.788 0.576 ( 12.675 0.000 7.943) 14.958 0.963 ( 16.128 0.000 10.912) 19.472 1.168 ( 3.473 0.000 -0.512) 3.510 1.344 ( 5.583 0.000 -4.016) 6.878 1.446 ( -6.534 -0.000 -4.099) 7.714 1.511 ( 3.298 0.000 1.425) 3.593 1.705 ( -1.814 -0.000 -1.167) 2.157 1.708 ( 0.876 0.000 -2.378) 2.534 1.833 ( -2.975 -0.000 1.985) 3.576 1.975 ( -0.823 -0.000 -3.204) 3.308 2.089 ( -0.294 -0.000 -1.468) 1.497 2.191 ( -1.426 -0.000 -2.584) 2.951 2.208 ( -2.380 -0.000 1.280) 2.702 2.386 ( -1.002 -0.000 0.953) 1.383 2.477 ( 4.782 0.000 -3.382) 5.857 2.605 ( -1.886 -0.000 3.001) 3.544 2.708 ( 3.180 0.000 0.450) 3.212 2.764 ( 2.262 0.000 3.346) 4.039 2.854 ( -1.008 -0.000 2.045) 2.280 3.152 ( -0.171 -0.000 1.118) 1.131 3.170 ( 4.968 0.000 0.417) 4.986 3.466 ( 3.527 0.000 0.704) 3.597 3.614 ( -1.996 -0.000 1.908) 2.761 3.665 ( -2.353 -0.000 -2.484) 3.421 3.825 ( -5.397 -0.000 -1.175) 5.523 6.656 ( 1.170 0.000 -2.825) 3.057 6.804 ( -5.632 -0.000 -2.359) 6.106 7.014 ( 1.921 0.000 -0.575) 2.006 7.022 ( -1.120 -0.000 -0.048) 1.121 ======================= Grid point 80 (28/84) ======================= q-point: ( 0.25 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 13.012 -1.943 3.882) 13.717 0.795 ( 12.912 -0.301 5.922) 14.209 1.186 ( -0.055 -0.149 0.900) 0.914 1.229 ( 9.079 -3.989 2.171) 10.152 1.351 ( -2.837 0.500 -2.793) 4.012 1.476 ( 4.675 -5.096 -2.503) 7.354 1.577 ( 5.115 0.222 0.087) 5.120 1.663 ( -2.131 0.931 1.185) 2.610 1.712 ( -0.156 1.545 1.183) 1.953 1.776 ( -2.287 -1.705 0.799) 2.962 1.960 ( 0.095 1.236 -3.655) 3.859 2.076 ( -1.885 0.904 -3.525) 4.098 2.126 ( -3.530 1.358 0.665) 3.840 2.205 ( 0.293 -1.723 -1.140) 2.087 2.393 ( 0.289 1.868 2.764) 3.348 2.535 ( 1.344 2.233 -0.189) 2.613 2.589 ( 2.055 -2.046 0.647) 2.971 2.687 ( -2.377 -0.172 1.064) 2.610 2.822 ( -1.601 0.812 0.999) 2.054 2.870 ( 5.793 -0.593 1.614) 6.043 3.115 ( -1.174 2.255 0.775) 2.658 3.253 ( 1.143 -2.296 -0.790) 2.684 3.501 ( 1.485 1.115 1.067) 2.141 3.619 ( 2.889 0.677 -0.531) 3.014 3.641 ( -1.242 -1.579 -1.884) 2.754 3.727 ( -6.353 -0.390 -0.862) 6.423 6.673 ( 1.428 0.431 -2.691) 3.077 6.718 ( -4.797 -0.415 -2.174) 5.283 6.983 ( -1.764 1.266 1.275) 2.518 7.039 ( 0.365 -0.429 -0.085) 0.569 ======================= Grid point 81 (29/84) ======================= q-point: ( 0.38 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 9.720 -1.185 2.116) 10.018 0.985 ( 10.124 1.006 4.693) 11.204 1.123 ( -4.214 1.966 0.271) 4.659 1.244 ( -2.150 3.674 -1.727) 4.594 1.430 ( 1.936 -6.512 0.249) 6.798 1.562 ( -0.913 -1.216 0.420) 1.578 1.621 ( 0.745 -0.479 1.574) 1.806 1.663 ( 2.131 0.614 1.200) 2.521 1.740 ( 4.967 -3.276 -2.871) 6.606 1.811 ( 1.320 -3.500 -0.703) 3.806 1.953 ( 1.376 2.146 -3.543) 4.365 2.011 ( -2.864 2.902 -3.677) 5.490 2.088 ( 0.305 -0.520 2.699) 2.765 2.209 ( -2.356 1.079 1.416) 2.954 2.328 ( -0.999 4.094 3.770) 5.655 2.523 ( 0.925 2.401 -0.461) 2.614 2.638 ( -1.941 -1.304 0.512) 2.394 2.698 ( 4.184 -0.977 -1.648) 4.602 2.769 ( -3.614 -0.373 1.016) 3.773 2.935 ( 2.015 1.366 1.264) 2.743 3.092 ( -1.740 -1.703 0.866) 2.584 3.227 ( -4.474 -0.540 -0.139) 4.509 3.542 ( 3.032 -0.563 -0.470) 3.119 3.581 ( -5.666 -0.542 -0.766) 5.743 3.662 ( 0.251 -0.034 -0.705) 0.749 3.707 ( 5.113 0.834 -1.520) 5.399 6.657 ( -2.876 -0.656 -2.376) 3.788 6.703 ( 2.740 0.627 -2.689) 3.890 6.938 ( -2.777 -0.109 2.356) 3.644 7.047 ( 0.652 0.239 -0.172) 0.715 ======================= Grid point 82 (30/84) ======================= q-point: (-0.50 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( -6.442 5.577 1.480) 8.648 1.006 ( -1.378 8.556 3.227) 9.248 1.172 ( 6.849 -2.873 0.400) 7.438 1.231 ( 3.445 0.703 1.001) 3.656 1.491 ( -1.159 -2.676 1.618) 3.335 1.531 ( -0.717 -0.654 1.729) 1.983 1.634 ( -0.408 -0.167 -0.828) 0.938 1.700 ( 3.332 2.279 0.044) 4.037 1.807 ( -3.260 -0.361 -4.466) 5.541 1.853 ( -0.531 -2.212 -2.420) 3.321 1.918 ( -2.368 4.805 -2.215) 5.796 1.970 ( 3.354 1.879 -2.099) 4.380 2.085 ( -1.538 0.111 4.326) 4.593 2.210 ( 5.653 -2.655 4.086) 7.463 2.314 ( 1.627 1.522 0.863) 2.389 2.509 ( 0.965 2.437 -1.406) 2.974 2.599 ( -4.075 -0.902 -0.614) 4.219 2.695 ( -3.225 -0.501 0.913) 3.389 2.796 ( 3.148 -0.542 -1.021) 3.354 2.929 ( -0.590 1.458 0.998) 1.863 3.032 ( -5.818 -1.276 1.791) 6.219 3.204 ( -2.460 -4.385 -0.395) 5.044 3.473 ( -6.710 -0.496 0.554) 6.751 3.594 ( 2.533 0.335 -1.080) 2.774 3.710 ( 4.495 0.113 -0.829) 4.572 3.774 ( 4.772 1.704 -1.321) 5.236 6.633 ( -1.304 -0.998 -2.525) 3.012 6.753 ( 4.243 0.872 -2.832) 5.176 6.897 ( -3.381 -1.696 3.167) 4.933 7.056 ( 0.762 0.295 -0.724) 1.092 ======================= Grid point 83 (31/84) ======================= q-point: (-0.38 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( -6.513 8.372 2.319) 10.858 0.841 ( -4.638 10.111 5.641) 12.472 1.221 ( -3.223 2.150 0.036) 3.874 1.280 ( 2.341 0.974 2.132) 3.313 1.488 ( -0.335 4.542 0.853) 4.634 1.518 ( 0.323 1.154 0.248) 1.223 1.613 ( -2.962 1.257 1.786) 3.680 1.681 ( -1.747 0.676 -0.083) 1.874 1.707 ( -0.205 5.395 -3.700) 6.545 1.838 ( 1.184 2.732 -1.503) 3.335 1.881 ( -0.524 -1.911 -2.175) 2.942 2.025 ( 3.047 -2.548 -0.142) 3.974 2.129 ( 2.922 -1.567 0.926) 3.442 2.271 ( -1.006 -0.159 0.764) 1.273 2.364 ( 3.282 -1.380 1.083) 3.721 2.500 ( 0.815 2.219 -2.710) 3.597 2.549 ( -2.515 -1.290 -0.877) 2.959 2.665 ( -2.618 -2.393 1.246) 3.760 2.790 ( -3.230 1.335 1.531) 3.816 2.880 ( -0.657 1.491 1.686) 2.345 3.040 ( 2.790 -2.209 0.280) 3.569 3.191 ( -5.164 -4.144 -1.338) 6.755 3.387 ( -4.411 -1.403 2.623) 5.320 3.636 ( 3.695 1.270 -0.731) 3.975 3.770 ( 3.410 1.719 -1.542) 4.118 3.833 ( 4.260 0.546 -0.654) 4.344 6.628 ( -1.327 -1.075 -2.759) 3.245 6.812 ( 2.375 -0.354 -1.096) 2.640 6.872 ( -1.595 -2.045 2.201) 3.401 7.063 ( 0.282 0.108 -1.536) 1.565 ======================= Grid point 84 (32/84) ======================= q-point: (-0.25 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( -4.086 9.982 5.225) 11.985 0.643 ( -4.937 10.570 7.697) 13.977 1.091 ( -5.618 13.702 7.268) 16.496 1.146 ( -4.990 5.117 2.173) 7.471 1.463 ( 1.595 4.306 -2.338) 5.153 1.509 ( -0.852 4.504 0.412) 4.603 1.544 ( -0.386 0.212 -1.838) 1.890 1.630 ( -1.748 -0.158 -3.180) 3.632 1.713 ( -0.099 -1.974 0.159) 1.983 1.842 ( 2.178 2.606 -2.212) 4.053 1.921 ( 1.788 -2.362 -1.345) 3.253 2.096 ( -1.265 -2.584 -0.880) 3.009 2.166 ( 4.055 0.002 1.519) 4.330 2.272 ( -0.040 -1.595 -0.154) 1.603 2.406 ( 0.291 -1.404 0.008) 1.434 2.459 ( -2.562 1.565 -1.245) 3.250 2.543 ( 0.310 -0.587 -2.908) 2.983 2.644 ( -2.812 -0.282 -0.337) 2.846 2.750 ( -0.801 -1.607 3.758) 4.165 2.884 ( 2.538 1.084 4.039) 4.892 3.058 ( -4.487 -0.918 0.136) 4.582 3.190 ( 1.941 -1.476 -3.327) 4.125 3.380 ( 1.213 -2.673 2.332) 3.749 3.680 ( 3.339 1.400 0.052) 3.621 3.784 ( 1.815 2.925 -2.120) 4.043 3.897 ( 3.460 -0.172 -0.932) 3.588 6.592 ( -5.234 -1.196 -1.698) 5.631 6.814 ( -3.390 -3.660 3.995) 6.391 6.910 ( 3.675 0.450 -2.205) 4.309 7.059 ( -0.640 0.150 -2.234) 2.329 ======================= Grid point 85 (33/84) ======================= q-point: (-0.12 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.399 ( -0.000 8.915 9.671) 13.153 0.465 ( -0.000 10.307 9.858) 14.263 0.820 ( -0.000 19.644 14.899) 24.655 1.081 ( -0.000 1.195 -0.377) 1.253 1.369 ( -0.000 9.573 -4.796) 10.707 1.461 ( -0.000 1.545 2.401) 2.855 1.572 ( 0.000 -2.651 -1.812) 3.211 1.643 ( 0.000 -2.823 -1.937) 3.424 1.715 ( -0.000 0.811 -1.485) 1.692 1.826 ( -0.000 2.849 -1.841) 3.392 1.967 ( 0.000 -2.794 -1.899) 3.378 2.101 ( 0.000 -3.291 -1.394) 3.574 2.228 ( -0.000 1.177 -0.716) 1.378 2.296 ( -0.000 0.323 0.274) 0.423 2.352 ( 0.000 -0.061 -0.608) 0.611 2.477 ( 0.000 -2.553 0.297) 2.570 2.581 ( -0.000 0.527 -0.769) 0.932 2.584 ( 0.000 -0.664 -3.012) 3.084 2.769 ( 0.000 -1.941 3.944) 4.396 2.908 ( -0.000 1.676 7.097) 7.292 3.004 ( 0.000 -1.002 0.007) 1.002 3.212 ( -0.000 1.577 -5.361) 5.588 3.446 ( 0.000 -2.529 -0.772) 2.644 3.704 ( -0.000 0.912 0.265) 0.950 3.767 ( -0.000 3.099 -3.312) 4.536 3.932 ( -0.000 0.506 -2.330) 2.384 6.518 ( 0.000 -0.131 3.320) 3.322 6.823 ( 0.000 -4.099 4.561) 6.132 6.942 ( -0.000 0.420 -2.660) 2.693 7.044 ( -0.000 0.852 -2.441) 2.585 ======================= Grid point 88 (34/84) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 11.968 0.000 2.486) 12.224 0.994 ( 9.205 0.000 4.668) 10.321 1.186 ( 1.855 0.000 0.962) 2.089 1.310 ( 2.904 0.000 -0.207) 2.912 1.311 ( -2.834 -0.000 -3.200) 4.274 1.511 ( 3.206 0.000 -0.365) 3.226 1.613 ( -4.155 -0.000 3.606) 5.502 1.676 ( 5.691 0.000 -1.040) 5.786 1.729 ( -0.232 -0.000 -0.048) 0.237 1.757 ( 2.819 0.000 -0.348) 2.840 1.978 ( 1.759 0.000 -3.012) 3.488 2.042 ( -2.534 -0.000 -3.845) 4.605 2.083 ( -1.084 -0.000 1.913) 2.199 2.219 ( 0.736 0.000 -0.701) 1.017 2.388 ( -2.805 -0.000 4.097) 4.966 2.575 ( 2.364 0.000 0.770) 2.487 2.614 ( -0.026 -0.000 0.511) 0.512 2.665 ( 2.313 0.000 -1.419) 2.714 2.773 ( -4.115 -0.000 0.709) 4.175 2.954 ( 3.115 0.000 0.668) 3.186 3.067 ( -4.569 -0.000 0.885) 4.654 3.217 ( -4.897 -0.000 0.392) 4.912 3.535 ( 3.461 0.000 -0.320) 3.476 3.574 ( -6.534 -0.000 -0.674) 6.568 3.662 ( 0.525 0.000 -0.898) 1.041 3.718 ( 6.136 0.000 -1.660) 6.357 6.649 ( -3.118 -0.000 -2.005) 3.707 6.711 ( 2.951 0.000 -2.924) 4.155 6.936 ( -3.869 -0.000 1.945) 4.330 7.051 ( 0.831 0.000 0.072) 0.834 ======================= Grid point 89 (35/84) ======================= q-point: ( 0.38 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( -0.808 2.935 1.921) 3.600 1.112 ( 7.388 -1.628 0.651) 7.593 1.212 ( 1.230 8.361 1.589) 8.599 1.259 ( 2.379 1.887 0.842) 3.151 1.387 ( 2.657 -6.189 1.434) 6.886 1.530 ( -2.718 0.649 1.545) 3.193 1.578 ( -0.844 -4.077 0.533) 4.197 1.731 ( 2.943 1.094 -1.660) 3.551 1.762 ( 1.652 -1.730 -2.710) 3.615 1.808 ( 2.223 -1.202 -2.048) 3.253 1.990 ( -2.027 1.926 -2.969) 4.078 2.026 ( 3.593 0.551 -0.517) 3.672 2.109 ( 2.562 0.695 2.945) 3.964 2.197 ( -0.811 1.338 1.574) 2.219 2.345 ( -0.610 0.778 2.205) 2.416 2.572 ( -1.620 1.397 0.185) 2.147 2.608 ( 1.381 2.079 -0.271) 2.511 2.688 ( -5.159 0.563 0.612) 5.226 2.760 ( 5.002 -2.586 -2.065) 5.998 2.933 ( -4.440 -1.081 -0.746) 4.630 3.026 ( -2.165 1.004 2.619) 3.543 3.115 ( -6.912 -2.823 0.850) 7.515 3.458 ( -7.131 -0.502 0.627) 7.176 3.605 ( 4.511 0.397 -1.405) 4.741 3.706 ( 3.931 -0.232 -0.505) 3.970 3.804 ( 4.666 0.716 -1.682) 5.012 6.616 ( -1.375 -0.446 -2.098) 2.548 6.769 ( 4.360 0.469 -3.248) 5.457 6.869 ( -4.635 -0.721 3.144) 5.647 7.061 ( 0.539 0.141 -0.577) 0.802 ======================= Grid point 90 (36/84) ======================= q-point: (-0.50 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( -2.483 8.297 0.510) 8.675 1.071 ( -3.880 9.439 3.142) 10.678 1.236 ( 3.771 -2.931 -0.805) 4.843 1.271 ( -1.068 1.462 0.866) 2.007 1.487 ( 2.117 -2.026 1.261) 3.190 1.514 ( 1.942 -1.247 3.409) 4.117 1.599 ( -1.672 -3.229 0.247) 3.645 1.743 ( -0.586 2.663 -2.707) 3.842 1.799 ( 2.663 0.840 -2.046) 3.462 1.865 ( 2.807 0.330 -2.048) 3.490 1.926 ( -1.326 2.632 -0.803) 3.054 2.028 ( -1.642 4.848 2.214) 5.577 2.099 ( 4.056 -0.516 0.439) 4.112 2.271 ( 2.226 -0.816 1.020) 2.581 2.337 ( 2.063 0.100 0.437) 2.112 2.515 ( -4.087 -0.492 -0.206) 4.121 2.590 ( -0.819 2.607 -0.398) 2.761 2.620 ( -0.642 0.621 -0.064) 0.896 2.812 ( -3.695 0.429 -0.097) 3.721 2.903 ( -0.126 -0.517 -0.864) 1.015 2.976 ( 0.007 -3.033 1.146) 3.242 3.078 ( -4.384 -4.548 0.305) 6.324 3.363 ( -5.135 -0.834 2.686) 5.855 3.664 ( 3.770 1.062 -1.430) 4.169 3.779 ( 3.930 -0.465 -0.488) 3.987 3.856 ( 3.074 1.069 -1.302) 3.505 6.604 ( -1.571 -0.886 -2.031) 2.717 6.793 ( -3.463 -0.827 3.236) 4.811 6.853 ( 3.999 -0.124 -2.349) 4.640 7.064 ( -0.122 0.017 -1.484) 1.489 ======================= Grid point 91 (37/84) ======================= q-point: (-0.38 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( -1.241 11.150 1.286) 11.292 0.887 ( -4.220 10.488 4.246) 12.076 1.178 ( -4.117 2.081 -0.872) 4.694 1.336 ( 3.135 0.015 1.154) 3.341 1.495 ( -2.879 -2.312 -0.220) 3.699 1.555 ( 1.487 2.480 2.519) 3.835 1.601 ( -1.479 4.998 0.645) 5.252 1.650 ( -0.800 0.687 1.909) 2.181 1.794 ( 0.845 8.246 -2.815) 8.754 1.878 ( 1.643 -0.474 -1.227) 2.105 1.918 ( 3.825 2.803 -1.282) 4.912 2.039 ( 1.700 -2.304 -0.372) 2.887 2.170 ( 2.838 0.540 1.609) 3.307 2.212 ( -3.837 -1.427 0.121) 4.096 2.387 ( -1.366 -0.432 -0.581) 1.546 2.482 ( -0.401 -0.285 -1.408) 1.492 2.553 ( -0.858 0.646 -1.226) 1.630 2.634 ( 2.208 0.432 -0.778) 2.380 2.722 ( -4.325 -0.304 2.503) 5.006 2.904 ( 0.904 0.114 1.526) 1.777 3.012 ( -4.101 -3.267 -0.696) 5.289 3.111 ( 2.458 -4.633 -1.138) 5.367 3.327 ( -0.312 -1.940 2.775) 3.400 3.706 ( 2.569 0.868 -1.291) 3.003 3.829 ( 2.086 0.787 -1.150) 2.508 3.891 ( 2.344 0.002 -0.727) 2.454 6.565 ( -4.590 -1.046 0.248) 4.714 6.758 ( -1.973 -1.483 3.695) 4.444 6.922 ( 4.000 0.483 -2.923) 4.978 7.057 ( -0.890 -0.234 -2.295) 2.472 ======================= Grid point 92 (38/84) ======================= q-point: (-0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( -0.000 12.096 3.081) 12.482 0.720 ( -0.000 11.380 5.233) 12.525 1.118 ( -0.000 1.932 -0.818) 2.098 1.259 ( -0.000 16.149 8.587) 18.290 1.485 ( 0.000 -1.717 -0.971) 1.973 1.538 ( -0.000 1.584 1.491) 2.175 1.542 ( -0.000 0.933 -3.464) 3.587 1.675 ( -0.000 10.706 -2.970) 11.110 1.679 ( 0.000 -2.900 2.279) 3.688 1.914 ( 0.000 -1.995 -1.239) 2.349 1.946 ( -0.000 6.685 -3.814) 7.696 2.022 ( 0.000 -3.471 -0.080) 3.472 2.217 ( 0.000 -1.545 2.101) 2.608 2.243 ( 0.000 -4.791 1.250) 4.952 2.348 ( 0.000 -0.380 -1.262) 1.318 2.463 ( -0.000 2.393 -0.382) 2.423 2.558 ( 0.000 -1.720 -2.922) 3.391 2.633 ( -0.000 3.197 -3.335) 4.620 2.710 ( 0.000 -3.059 4.420) 5.375 2.937 ( 0.000 -0.167 4.607) 4.610 2.976 ( 0.000 -1.363 -0.252) 1.386 3.177 ( 0.000 -3.624 -1.886) 4.085 3.378 ( 0.000 -3.404 -1.243) 3.624 3.722 ( -0.000 0.623 -1.099) 1.263 3.829 ( -0.000 2.121 -1.912) 2.855 3.924 ( 0.000 -1.027 -1.406) 1.741 6.515 ( 0.000 -0.172 3.325) 3.329 6.760 ( 0.000 -1.695 3.556) 3.940 6.954 ( -0.000 0.582 -2.865) 2.924 7.048 ( 0.000 -0.257 -2.504) 2.517 ======================= Grid point 97 (39/84) ======================= q-point: ( 0.38 -0.62 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 0.981 0.000 0.849) 1.297 1.166 ( 0.911 0.000 -2.743) 2.891 1.218 ( -3.088 -0.000 2.481) 3.961 1.284 ( -2.427 -0.000 1.274) 2.741 1.444 ( 1.545 0.000 1.320) 2.032 1.508 ( 4.436 0.000 3.815) 5.851 1.536 ( -1.203 -0.000 0.473) 1.293 1.760 ( 1.192 0.000 -3.417) 3.619 1.814 ( 4.797 0.000 -1.995) 5.195 1.844 ( 3.146 0.000 0.170) 3.151 1.970 ( -1.641 -0.000 -2.332) 2.851 2.077 ( 2.853 0.000 2.031) 3.502 2.156 ( -3.448 -0.000 1.117) 3.624 2.218 ( 6.855 0.000 -0.290) 6.861 2.360 ( 2.051 0.000 1.405) 2.486 2.510 ( -5.703 -0.000 0.311) 5.711 2.586 ( -5.069 -0.000 1.235) 5.217 2.700 ( 3.189 0.000 -1.291) 3.441 2.805 ( 0.523 0.000 -2.042) 2.108 2.861 ( 1.072 0.000 -1.319) 1.700 2.940 ( -9.887 -0.000 1.722) 10.035 3.029 ( -1.143 -0.000 1.280) 1.716 3.352 ( -5.127 -0.000 2.772) 5.828 3.678 ( 3.528 0.000 -1.521) 3.842 3.770 ( 3.929 0.000 -0.227) 3.936 3.869 ( 2.814 0.000 -1.452) 3.167 6.593 ( -1.657 -0.000 -1.585) 2.293 6.784 ( -4.463 -0.000 4.029) 6.013 6.852 ( 5.104 0.000 -3.565) 6.226 7.064 ( -0.300 -0.000 -1.443) 1.474 ======================= Grid point 99 (40/84) ======================= q-point: (-0.50 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 0.827 8.441 -0.354) 8.489 1.098 ( -3.945 7.420 1.192) 8.488 1.193 ( -3.096 -1.935 -1.540) 3.963 1.268 ( 0.608 -3.826 -0.849) 3.966 1.430 ( -2.087 -1.859 0.999) 2.968 1.524 ( -2.210 -3.173 1.983) 4.346 1.618 ( 6.315 1.137 4.278) 7.711 1.776 ( 0.716 1.559 -1.672) 2.396 1.864 ( 1.898 1.872 -2.105) 3.397 1.922 ( 3.544 -0.378 0.105) 3.565 1.949 ( 1.383 0.289 1.637) 2.162 2.064 ( 0.745 5.907 1.064) 6.048 2.160 ( 3.612 -1.555 -0.977) 4.052 2.256 ( -3.900 2.433 -1.588) 4.863 2.383 ( -2.925 0.729 -0.282) 3.028 2.446 ( 2.117 -2.488 -0.162) 3.271 2.538 ( -0.558 -1.074 1.781) 2.154 2.703 ( -0.675 4.106 -1.003) 4.281 2.750 ( -3.373 3.003 0.381) 4.532 2.846 ( -2.896 -4.790 0.190) 5.600 2.943 ( 1.293 -2.984 -2.159) 3.903 3.018 ( 0.296 -2.280 0.109) 2.302 3.297 ( -1.983 -0.677 4.370) 4.847 3.719 ( 1.804 0.271 -1.331) 2.258 3.827 ( 2.471 -0.379 -0.226) 2.510 3.900 ( 1.403 0.402 -1.134) 1.848 6.549 ( -3.716 -0.383 1.257) 3.941 6.738 ( -1.322 -0.366 2.795) 3.114 6.929 ( 4.097 0.174 -3.375) 5.311 7.052 ( -1.125 -0.105 -2.361) 2.618 ======================= Grid point 100 (41/84) ======================= q-point: (-0.38 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( -0.000 11.528 0.434) 11.536 0.958 ( -0.000 9.195 1.774) 9.364 1.158 ( -0.000 1.059 -1.683) 1.988 1.344 ( 0.000 -4.862 -0.580) 4.896 1.427 ( 0.000 -2.176 0.021) 2.176 1.543 ( 0.000 -3.140 1.954) 3.698 1.656 ( -0.000 1.896 4.541) 4.921 1.715 ( -0.000 9.409 0.402) 9.418 1.857 ( -0.000 1.133 -2.479) 2.726 1.923 ( -0.000 3.781 -0.221) 3.787 1.967 ( -0.000 0.498 2.063) 2.122 2.098 ( -0.000 6.237 -5.094) 8.053 2.110 ( 0.000 -3.410 3.702) 5.033 2.226 ( -0.000 0.657 0.308) 0.726 2.331 ( 0.000 -1.160 -1.748) 2.098 2.508 ( 0.000 -2.503 -2.401) 3.468 2.548 ( -0.000 4.047 -0.965) 4.161 2.645 ( 0.000 -2.337 5.169) 5.672 2.704 ( -0.000 3.218 -2.603) 4.139 2.879 ( 0.000 -4.326 0.364) 4.341 2.949 ( 0.000 -0.893 -0.699) 1.134 3.083 ( 0.000 -4.572 0.187) 4.576 3.304 ( 0.000 -2.517 2.324) 3.426 3.732 ( -0.000 0.228 -1.410) 1.429 3.852 ( 0.000 -0.116 -0.620) 0.631 3.909 ( -0.000 0.062 -0.889) 0.891 6.511 ( 0.000 -0.114 3.327) 3.329 6.736 ( 0.000 -0.602 2.110) 2.194 6.966 ( -0.000 0.403 -3.067) 3.093 7.040 ( 0.000 -0.326 -2.787) 2.806 ======================= Grid point 108 (42/84) ======================= q-point: (-0.50 0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( 0.000 -0.000 -1.227) 1.227 1.123 ( 0.000 -0.000 1.268) 1.268 1.144 ( 0.000 -0.000 -1.692) 1.692 1.217 ( 0.000 -0.000 -3.508) 3.508 1.409 ( 0.000 -0.000 2.480) 2.480 1.482 ( 0.000 -0.000 2.708) 2.708 1.688 ( 0.000 -0.000 4.232) 4.232 1.789 ( 0.000 -0.000 -0.589) 0.589 1.881 ( 0.000 -0.000 -2.355) 2.355 1.948 ( 0.000 -0.000 1.507) 1.507 1.970 ( 0.000 -0.000 2.750) 2.750 2.159 ( -0.000 0.000 0.000) 0.000 2.187 ( 0.000 -0.000 -7.125) 7.125 2.208 ( 0.000 -0.000 3.481) 3.481 2.307 ( 0.000 -0.000 -0.663) 0.663 2.471 ( 0.000 -0.000 -1.926) 1.926 2.598 ( 0.000 -0.000 -1.022) 1.022 2.617 ( 0.000 -0.000 5.553) 5.553 2.788 ( 0.000 -0.001 -1.186) 1.186 2.790 ( -0.000 0.001 -1.253) 1.253 2.938 ( 0.000 -0.000 -0.948) 0.948 3.004 ( 0.000 -0.000 -1.560) 1.560 3.277 ( 0.000 -0.000 5.052) 5.052 3.734 ( 0.000 -0.000 -1.101) 1.101 3.846 ( -0.000 0.000 -0.218) 0.218 3.913 ( 0.000 -0.000 -1.051) 1.051 6.510 ( 0.000 -0.000 3.327) 3.327 6.729 ( 0.000 -0.000 1.612) 1.612 6.971 ( 0.000 -0.000 -3.149) 3.149 7.036 ( 0.000 -0.000 -2.948) 2.948 ======================= Grid point 138 (43/84) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 0.000 0.000 13.455) 13.455 0.630 ( 0.000 0.000 13.396) 13.396 0.992 ( 0.000 0.000 18.574) 18.574 1.032 ( 0.000 0.000 -3.771) 3.771 1.107 ( 0.000 0.000 -6.731) 6.731 1.504 ( 0.000 0.000 1.975) 1.975 1.569 ( 0.000 0.000 -3.966) 3.966 1.603 ( 0.000 0.000 -6.579) 6.579 1.617 ( 0.000 0.000 1.367) 1.367 1.770 ( 0.000 0.000 -3.014) 3.014 1.950 ( 0.000 0.000 -1.850) 1.850 2.053 ( 0.000 0.000 -4.840) 4.840 2.202 ( 0.000 0.000 0.568) 0.568 2.243 ( 0.000 0.000 -1.720) 1.720 2.364 ( 0.000 0.000 1.626) 1.626 2.511 ( 0.000 0.000 -4.229) 4.229 2.528 ( 0.000 0.000 -0.092) 0.092 2.566 ( 0.000 0.000 -0.299) 0.299 2.884 ( 0.000 0.000 4.311) 4.311 3.007 ( 0.000 0.000 -1.090) 1.090 3.068 ( 0.000 0.000 7.456) 7.456 3.178 ( 0.000 0.000 1.421) 1.421 3.495 ( 0.000 0.000 1.177) 1.177 3.634 ( 0.000 0.000 -4.251) 4.251 3.725 ( 0.000 0.000 2.208) 2.208 3.870 ( 0.000 0.000 -3.188) 3.188 6.617 ( 0.000 0.000 5.444) 5.444 6.858 ( 0.000 0.000 -4.703) 4.703 6.926 ( 0.000 0.000 1.105) 1.105 6.987 ( 0.000 0.000 -1.448) 1.448 ======================= Grid point 139 (44/84) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( 3.789 -1.563 13.412) 14.024 0.700 ( 4.644 -4.136 12.020) 13.534 1.059 ( 3.929 -2.423 3.321) 5.687 1.083 ( 4.606 -4.563 3.337) 7.292 1.178 ( 4.936 -5.006 -3.756) 7.971 1.456 ( -7.113 0.167 -4.889) 8.633 1.526 ( 1.160 -0.961 1.886) 2.413 1.624 ( 2.265 1.461 -0.422) 2.728 1.672 ( 1.522 -1.772 -2.244) 3.239 1.801 ( 3.301 1.062 -2.832) 4.477 1.937 ( -0.937 0.602 -1.023) 1.512 2.053 ( 0.289 -0.174 -4.734) 4.746 2.208 ( -2.908 0.847 1.705) 3.476 2.243 ( 0.587 -1.870 0.027) 1.960 2.346 ( 1.175 -0.221 -1.980) 2.313 2.431 ( -6.045 0.738 -3.174) 6.868 2.586 ( 6.002 2.115 0.747) 6.408 2.624 ( 4.577 -0.677 -0.631) 4.670 2.868 ( -1.282 0.681 4.393) 4.626 2.968 ( -3.000 0.507 2.116) 3.706 3.106 ( 3.227 0.938 2.875) 4.423 3.178 ( 0.343 0.354 0.754) 0.901 3.474 ( -0.716 0.969 2.017) 2.350 3.627 ( -1.632 -0.705 -4.049) 4.422 3.715 ( -1.866 -1.238 2.354) 3.249 3.850 ( -2.680 -0.428 -2.891) 3.965 6.621 ( 0.206 0.146 2.990) 3.000 6.815 ( -4.370 -0.069 -4.427) 6.221 6.949 ( 3.399 1.651 1.109) 3.938 7.008 ( 1.530 -0.292 -1.405) 2.098 ======================= Grid point 140 (45/84) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 5.469 -2.664 10.592) 12.215 0.850 ( 6.478 -5.060 10.591) 13.406 1.142 ( 3.086 -1.871 -3.840) 5.269 1.236 ( 3.058 -5.307 -1.355) 6.274 1.333 ( 3.990 -3.885 -1.673) 5.815 1.387 ( -0.951 -5.955 -3.481) 6.963 1.557 ( 1.699 -0.720 2.591) 3.181 1.656 ( 2.295 -0.067 0.963) 2.490 1.706 ( 1.573 -0.665 0.006) 1.708 1.820 ( 1.424 2.212 -0.476) 2.674 1.904 ( -1.713 1.330 0.012) 2.169 2.044 ( -4.051 0.590 -3.637) 5.477 2.143 ( -0.785 -0.662 0.531) 1.157 2.240 ( -4.127 -0.545 -1.574) 4.451 2.375 ( 1.711 0.294 -0.942) 1.975 2.413 ( 4.556 -0.263 -2.669) 5.286 2.627 ( 1.815 2.398 2.461) 3.886 2.698 ( 2.991 0.607 -0.830) 3.163 2.847 ( 0.468 0.672 3.800) 3.887 2.917 ( -2.195 0.075 2.243) 3.139 3.110 ( 0.033 2.521 1.521) 2.944 3.200 ( 2.707 0.324 -1.642) 3.183 3.475 ( 1.941 0.820 2.270) 3.098 3.598 ( -2.037 -0.037 -2.526) 3.245 3.694 ( -3.229 -2.289 1.089) 4.105 3.794 ( -4.789 -0.592 -2.208) 5.307 6.616 ( -0.243 0.463 0.298) 0.602 6.738 ( -4.864 -0.236 -3.889) 6.232 6.980 ( 2.632 1.978 1.458) 3.600 7.029 ( 0.662 -0.097 -0.999) 1.202 ======================= Grid point 141 (46/84) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 7.139 -2.774 5.406) 9.375 1.003 ( 5.787 -3.046 8.770) 10.940 1.166 ( -2.395 -0.018 -5.023) 5.565 1.238 ( -2.501 -0.689 1.392) 2.944 1.458 ( 3.352 -6.585 -1.369) 7.515 1.511 ( 4.232 -5.885 -5.736) 9.244 1.596 ( 2.327 0.525 1.475) 2.805 1.670 ( -0.771 1.170 -0.158) 1.410 1.739 ( 0.754 0.137 3.344) 3.431 1.825 ( 0.780 -1.675 1.551) 2.412 1.871 ( -0.118 0.913 -0.890) 1.281 1.932 ( -5.240 3.174 -4.145) 7.397 2.146 ( 0.363 -0.479 1.813) 1.910 2.229 ( 0.154 -3.440 -2.016) 3.991 2.383 ( -0.675 2.845 1.778) 3.422 2.468 ( 2.259 1.791 -1.768) 3.382 2.622 ( 1.706 0.713 2.092) 2.792 2.700 ( -1.120 0.112 -0.482) 1.225 2.836 ( -1.013 1.343 2.401) 2.932 2.925 ( 1.633 -0.472 0.430) 1.754 3.098 ( 2.219 1.076 1.994) 3.172 3.228 ( 0.468 0.808 -3.087) 3.225 3.508 ( 2.934 0.604 1.694) 3.441 3.580 ( 0.640 0.860 -1.282) 1.671 3.660 ( -3.747 -2.035 -0.379) 4.280 3.715 ( -5.435 -0.883 -1.725) 5.770 6.609 ( 0.279 0.647 -1.134) 1.335 6.671 ( -3.582 -0.427 -3.109) 4.762 6.991 ( 1.136 1.242 1.847) 2.499 7.034 ( 0.059 0.001 -0.571) 0.574 ======================= Grid point 142 (47/84) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( -0.000 -0.000 1.908) 1.908 1.040 ( 0.000 -0.000 1.997) 1.997 1.128 ( 0.000 -0.000 4.085) 4.085 1.211 ( -0.000 -0.000 1.743) 1.743 1.563 ( 0.000 -0.000 -0.379) 0.379 1.575 ( -0.000 -0.000 -2.437) 2.437 1.614 ( 0.000 0.000 0.943) 0.943 1.630 ( -0.000 -0.000 -0.666) 0.666 1.776 ( 0.000 -0.000 -2.258) 2.258 1.790 ( -0.000 -0.000 -2.113) 2.113 1.865 ( 0.000 -0.000 -1.621) 1.621 1.882 ( 0.000 -0.000 -1.329) 1.329 2.194 ( 0.000 -0.000 2.952) 2.952 2.242 ( -0.000 -0.000 1.147) 1.147 2.329 ( -0.000 0.000 3.192) 3.192 2.468 ( 0.000 -0.000 -1.696) 1.696 2.661 ( 0.000 -0.000 -0.183) 0.183 2.674 ( -0.000 -0.000 0.095) 0.095 2.815 ( 0.000 -0.000 2.327) 2.327 2.937 ( 0.000 -0.000 -0.374) 0.374 3.140 ( 0.000 -0.000 1.217) 1.217 3.204 ( 0.000 -0.000 -1.929) 1.929 3.548 ( 0.000 -0.000 0.616) 0.616 3.575 ( -0.000 -0.000 -0.413) 0.413 3.645 ( 0.000 -0.000 -1.091) 1.091 3.657 ( -0.000 -0.000 -1.813) 1.813 6.610 ( 0.000 -0.000 -1.832) 1.832 6.640 ( 0.000 -0.000 -2.494) 2.494 6.993 ( -0.000 -0.000 1.967) 1.967 7.034 ( 0.000 -0.000 -0.397) 0.397 ======================= Grid point 148 (48/84) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 5.454 0.000 11.459) 12.691 0.787 ( 9.422 0.000 10.889) 14.399 1.127 ( 3.035 0.000 -4.174) 5.161 1.142 ( 6.935 0.000 1.169) 7.033 1.267 ( 7.814 0.000 -0.336) 7.821 1.347 ( -5.495 -0.000 -4.015) 6.806 1.548 ( 2.271 0.000 2.147) 3.126 1.669 ( 0.250 0.000 -2.291) 2.305 1.685 ( 3.467 0.000 1.440) 3.754 1.862 ( 1.484 0.000 -0.634) 1.614 1.918 ( -1.511 -0.000 -1.182) 1.918 2.029 ( -2.778 -0.000 -3.967) 4.843 2.148 ( -2.526 -0.000 -0.294) 2.543 2.232 ( -3.670 -0.000 0.021) 3.670 2.381 ( 1.478 0.000 -0.973) 1.769 2.409 ( 5.637 0.000 -2.596) 6.206 2.660 ( 1.029 0.000 1.836) 2.104 2.701 ( 3.967 0.000 -0.538) 4.003 2.855 ( 0.462 0.000 4.350) 4.374 2.918 ( -3.323 -0.000 2.862) 4.386 3.168 ( 2.987 0.000 -0.226) 2.995 3.175 ( -0.918 -0.000 0.743) 1.181 3.488 ( 2.155 0.000 1.349) 2.542 3.598 ( -1.421 -0.000 -3.464) 3.744 3.664 ( -3.253 -0.000 2.629) 4.183 3.785 ( -4.893 -0.000 -2.477) 5.485 6.622 ( -0.113 -0.000 0.109) 0.157 6.735 ( -4.985 -0.000 -3.737) 6.231 7.011 ( 2.483 0.000 0.204) 2.491 7.021 ( 0.223 0.000 -0.062) 0.231 ======================= Grid point 149 (49/84) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( 8.872 -0.769 7.315) 11.525 0.964 ( 10.627 -0.640 9.205) 14.074 1.164 ( 1.272 -0.082 -3.923) 4.125 1.237 ( 0.188 0.728 -0.837) 1.125 1.310 ( 1.289 -4.928 -1.236) 5.242 1.398 ( 6.095 -3.266 -4.778) 8.405 1.601 ( 3.872 -0.043 1.689) 4.225 1.671 ( 0.280 0.219 -0.466) 0.586 1.743 ( 2.334 -0.638 2.927) 3.797 1.827 ( -3.861 1.268 3.228) 5.190 1.892 ( -0.813 0.564 -1.915) 2.155 1.975 ( -3.390 0.442 -5.314) 6.319 2.148 ( -0.381 0.547 0.274) 0.721 2.170 ( -0.280 -1.564 -1.666) 2.302 2.432 ( 3.280 1.280 1.076) 3.682 2.503 ( 5.273 0.752 -2.230) 5.774 2.638 ( -2.087 0.538 2.976) 3.675 2.702 ( -2.567 0.083 0.113) 2.571 2.861 ( -2.489 0.749 2.643) 3.707 2.910 ( 3.732 -0.578 1.621) 4.110 3.133 ( -1.401 1.659 0.878) 2.343 3.218 ( 0.927 -1.183 -2.363) 2.800 3.529 ( 2.315 1.074 1.312) 2.869 3.591 ( 0.925 -0.390 -1.978) 2.218 3.621 ( -1.894 -0.712 0.536) 2.093 3.697 ( -5.903 -0.600 -1.890) 6.227 6.622 ( 0.414 0.383 -1.530) 1.631 6.662 ( -3.874 -0.287 -2.707) 4.735 7.011 ( -0.852 0.392 1.181) 1.508 7.037 ( 0.768 0.159 -0.128) 0.794 ======================= Grid point 150 (50/84) ======================= q-point: ( 0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 7.708 -0.301 3.001) 8.277 1.107 ( 1.555 2.063 3.110) 4.043 1.135 ( 2.141 2.406 3.003) 4.404 1.222 ( 1.286 0.989 0.603) 1.731 1.427 ( 3.251 -7.046 -0.633) 7.785 1.537 ( 4.299 -3.318 -3.491) 6.456 1.658 ( 2.676 1.285 -0.290) 2.983 1.667 ( -0.963 0.049 -0.050) 0.966 1.719 ( -2.630 0.275 2.263) 3.481 1.783 ( -2.399 -2.381 -1.353) 3.641 1.886 ( 0.994 1.778 -2.054) 2.893 1.922 ( -0.552 1.923 -3.804) 4.298 2.160 ( 2.664 -1.523 2.915) 4.233 2.218 ( 1.503 -1.384 -0.337) 2.071 2.409 ( -1.776 4.718 3.257) 6.002 2.515 ( 0.101 3.475 -0.743) 3.555 2.644 ( -0.551 -1.068 0.168) 1.214 2.669 ( 0.599 -1.023 -0.681) 1.367 2.809 ( -3.007 -0.224 2.817) 4.127 2.943 ( -0.280 0.403 -1.005) 1.118 3.120 ( -0.496 -1.346 1.699) 2.223 3.209 ( -2.389 0.195 -1.641) 2.904 3.542 ( 0.034 -0.401 0.639) 0.755 3.570 ( -3.818 -0.350 -0.205) 3.840 3.641 ( 0.973 -0.259 -1.153) 1.531 3.665 ( 4.437 0.511 -2.109) 4.939 6.609 ( -1.725 -0.081 -1.615) 2.365 6.641 ( 1.401 0.096 -2.733) 3.073 6.987 ( -1.817 -0.344 2.058) 2.767 7.041 ( 0.189 0.386 -0.489) 0.651 ======================= Grid point 151 (51/84) ======================= q-point: (-0.50 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( -5.611 4.022 3.040) 7.543 1.103 ( 1.405 4.868 4.094) 6.514 1.159 ( 2.796 0.191 -0.516) 2.849 1.267 ( 3.692 1.690 2.249) 4.641 1.533 ( -1.073 -1.410 0.790) 1.940 1.573 ( 1.296 -1.388 1.778) 2.602 1.615 ( -1.760 1.548 -0.840) 2.489 1.655 ( 0.788 2.665 -4.223) 5.055 1.725 ( -1.111 -1.937 -0.952) 2.428 1.814 ( 0.491 -3.454 -1.672) 3.869 1.883 ( 1.722 0.906 -1.480) 2.444 1.916 ( 3.539 3.537 -1.703) 5.286 2.170 ( -2.796 1.237 3.398) 4.571 2.275 ( 2.886 -1.455 0.238) 3.241 2.344 ( 0.370 1.829 2.797) 3.362 2.471 ( -0.538 2.780 -2.178) 3.573 2.610 ( -3.078 -0.320 1.804) 3.583 2.694 ( -1.097 -0.504 -1.066) 1.610 2.801 ( 0.903 -1.847 1.703) 2.669 2.923 ( -1.865 -0.750 -1.722) 2.647 3.086 ( -3.998 -0.170 2.808) 4.889 3.184 ( -2.690 -2.700 -1.562) 4.119 3.497 ( -3.591 -0.503 1.647) 3.982 3.566 ( 1.507 -0.180 -1.371) 2.046 3.693 ( 4.535 0.655 -0.514) 4.611 3.737 ( 4.963 1.046 -2.028) 5.463 6.595 ( -0.396 -0.530 -0.638) 0.919 6.680 ( 3.481 0.335 -3.660) 5.062 6.961 ( -2.581 -1.301 2.597) 3.886 7.037 ( -0.302 0.156 -1.077) 1.129 ======================= Grid point 152 (52/84) ======================= q-point: (-0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( -4.016 4.719 7.559) 9.774 0.996 ( -3.937 7.257 7.864) 11.402 1.197 ( -1.538 2.302 -3.408) 4.391 1.270 ( 1.465 -0.432 -2.217) 2.692 1.472 ( -3.005 6.047 -1.395) 6.895 1.550 ( 1.667 3.496 -1.425) 4.127 1.593 ( -0.224 4.269 -1.398) 4.497 1.674 ( -1.979 0.471 0.222) 2.047 1.700 ( -0.299 -0.209 2.445) 2.472 1.807 ( -1.536 0.760 -0.741) 1.867 1.890 ( 1.370 1.560 2.855) 3.530 1.995 ( 5.092 -2.430 -1.803) 5.924 2.156 ( 1.440 -0.435 0.945) 1.777 2.260 ( -1.040 1.086 -2.265) 2.719 2.373 ( 0.417 -0.267 -0.107) 0.507 2.433 ( -0.772 2.403 -2.976) 3.902 2.573 ( -3.000 -1.850 2.867) 4.543 2.669 ( -3.148 -1.887 -0.714) 3.739 2.829 ( -0.412 -0.834 2.090) 2.288 2.909 ( 0.209 -0.808 0.106) 0.841 3.061 ( -0.148 -1.999 1.875) 2.744 3.156 ( -4.338 -3.282 -1.866) 5.751 3.459 ( -1.896 -0.558 3.785) 4.270 3.604 ( 3.046 0.537 -2.333) 3.874 3.746 ( 3.458 1.920 -0.240) 3.962 3.805 ( 4.366 0.411 -1.853) 4.761 6.604 ( 0.475 -0.575 0.724) 1.039 6.744 ( 4.652 0.281 -4.251) 6.308 6.931 ( -3.441 -2.150 2.708) 4.879 7.026 ( -1.033 -0.235 -1.803) 2.091 ======================= Grid point 153 (53/84) ======================= q-point: (-0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( -1.638 5.122 12.233) 13.363 0.833 ( -5.355 7.012 9.346) 12.852 1.101 ( -4.150 2.133 -2.581) 5.333 1.281 ( -0.245 7.698 -1.279) 7.807 1.346 ( -0.923 7.745 -1.295) 7.906 1.497 ( 1.649 6.134 -1.574) 6.544 1.556 ( -0.785 1.644 1.702) 2.493 1.598 ( -3.025 -0.153 0.596) 3.086 1.714 ( 0.305 1.229 -0.061) 1.268 1.787 ( 0.231 0.936 -2.131) 2.339 1.911 ( 0.785 -1.240 0.518) 1.556 2.047 ( -2.191 -0.883 -3.591) 4.298 2.196 ( 4.132 -0.601 1.588) 4.467 2.273 ( 1.007 -0.099 0.008) 1.012 2.360 ( -0.901 1.124 -2.881) 3.221 2.422 ( 3.896 0.743 -3.305) 5.163 2.526 ( -5.873 -2.778 1.798) 6.741 2.621 ( -4.781 -0.835 -1.610) 5.114 2.839 ( 0.365 -1.758 4.190) 4.558 2.948 ( 2.455 -1.210 0.770) 2.843 3.078 ( -1.913 -1.780 1.908) 3.236 3.146 ( -0.456 -2.528 -1.027) 2.767 3.449 ( -0.179 -0.928 4.077) 4.185 3.643 ( 2.269 0.634 -3.526) 4.241 3.763 ( 1.693 2.497 0.675) 3.092 3.862 ( 2.731 0.339 -2.375) 3.635 6.615 ( 0.109 -0.323 3.254) 3.272 6.817 ( 4.183 0.068 -4.249) 5.962 6.899 ( -3.442 -2.393 2.290) 4.777 7.008 ( -1.640 -0.391 -2.475) 2.995 ======================= Grid point 154 (54/84) ======================= q-point: (-0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( -0.000 4.766 14.524) 15.286 0.701 ( -0.000 5.718 11.181) 12.559 1.047 ( -0.000 1.230 -3.420) 3.634 1.142 ( -0.000 11.569 11.540) 16.341 1.229 ( -0.000 9.742 -5.651) 11.262 1.516 ( -0.000 0.429 1.819) 1.869 1.533 ( 0.000 -1.049 -1.238) 1.623 1.580 ( 0.000 -1.234 -4.313) 4.486 1.681 ( -0.000 3.664 -0.733) 3.737 1.776 ( -0.000 0.962 -2.752) 2.916 1.931 ( 0.000 -1.402 -0.833) 1.631 2.035 ( 0.000 -1.507 -4.258) 4.517 2.220 ( -0.000 1.034 0.157) 1.046 2.278 ( -0.000 2.585 -2.031) 3.287 2.358 ( 0.000 -0.543 1.388) 1.490 2.481 ( 0.000 -2.951 1.126) 3.159 2.502 ( 0.000 -0.777 -4.315) 4.385 2.563 ( 0.000 -0.741 -1.352) 1.541 2.865 ( 0.000 -1.652 4.456) 4.752 2.993 ( 0.000 -1.180 -1.199) 1.682 3.061 ( 0.000 -0.582 6.114) 6.142 3.168 ( 0.000 -1.214 -0.158) 1.225 3.467 ( 0.000 -1.649 2.422) 2.930 3.655 ( -0.000 0.931 -4.496) 4.591 3.749 ( -0.000 2.147 1.683) 2.729 3.880 ( -0.000 0.608 -2.949) 3.011 6.616 ( 0.000 -0.098 5.484) 5.484 6.860 ( -0.000 0.224 -4.825) 4.830 6.890 ( 0.000 -2.500 2.369) 3.445 6.992 ( 0.000 -0.035 -2.447) 2.447 ======================= Grid point 157 (55/84) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( 8.383 0.000 4.134) 9.347 1.112 ( 3.660 0.000 4.507) 5.806 1.220 ( 7.099 0.000 1.459) 7.248 1.252 ( 1.458 0.000 -0.038) 1.458 1.296 ( 1.994 0.000 -1.214) 2.334 1.481 ( 5.780 0.000 -3.158) 6.587 1.665 ( 3.260 0.000 -0.301) 3.274 1.670 ( -1.331 -0.000 0.814) 1.560 1.736 ( -2.026 -0.000 -0.374) 2.060 1.745 ( -5.103 -0.000 1.694) 5.377 1.910 ( 2.845 0.000 -2.381) 3.710 1.944 ( -1.405 -0.000 -4.466) 4.682 2.143 ( 1.596 0.000 2.669) 3.110 2.201 ( 2.400 0.000 -0.908) 2.566 2.472 ( -0.844 -0.000 3.250) 3.358 2.597 ( 4.938 0.000 -2.479) 5.526 2.602 ( -0.569 -0.000 1.702) 1.795 2.645 ( -3.770 -0.000 -0.132) 3.773 2.809 ( -4.036 -0.000 2.785) 4.904 2.949 ( -0.521 -0.000 -1.598) 1.681 3.100 ( -1.805 -0.000 2.290) 2.916 3.210 ( -2.547 -0.000 -1.330) 2.874 3.536 ( 0.125 0.000 0.646) 0.658 3.564 ( -4.915 -0.000 -0.078) 4.916 3.637 ( 1.689 0.000 -1.200) 2.072 3.672 ( 5.396 0.000 -2.353) 5.887 6.608 ( -2.301 -0.000 -1.427) 2.708 6.642 ( 1.846 0.000 -2.944) 3.475 6.983 ( -2.364 -0.000 2.163) 3.205 7.046 ( 0.057 0.000 -0.595) 0.598 ======================= Grid point 158 (56/84) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( -2.699 3.132 0.926) 4.237 1.116 ( 2.035 -1.243 -0.664) 2.476 1.265 ( 2.567 5.091 3.421) 6.649 1.308 ( 5.399 2.434 3.094) 6.682 1.439 ( 7.211 -4.991 3.320) 9.377 1.552 ( 0.593 -1.176 0.131) 1.324 1.609 ( -4.243 -1.569 1.751) 4.851 1.673 ( -1.033 0.113 -2.662) 2.858 1.713 ( 1.389 0.378 -1.831) 2.329 1.753 ( 2.424 -1.430 -2.984) 4.102 1.919 ( -0.442 1.419 -2.620) 3.013 1.976 ( 5.611 1.273 -3.490) 6.730 2.184 ( 0.800 0.120 3.007) 3.114 2.228 ( 0.949 -1.443 0.876) 1.936 2.418 ( -1.844 2.736 4.271) 5.397 2.565 ( -0.981 3.751 -1.366) 4.111 2.611 ( -0.280 0.721 0.862) 1.158 2.679 ( 0.316 -0.832 -2.003) 2.192 2.750 ( -1.674 -2.301 2.173) 3.580 2.899 ( -4.344 -0.931 -2.581) 5.138 3.082 ( -2.404 -0.161 2.315) 3.342 3.130 ( -6.494 -1.440 0.297) 6.659 3.485 ( -3.930 -0.368 1.856) 4.361 3.568 ( 3.245 0.178 -1.848) 3.739 3.696 ( 4.465 -0.082 -0.174) 4.469 3.756 ( 4.856 0.511 -2.522) 5.496 6.586 ( -0.509 -0.206 -0.285) 0.619 6.685 ( 3.464 0.138 -4.119) 5.384 6.939 ( -3.327 -0.543 3.133) 4.602 7.040 ( -0.697 0.090 -1.447) 1.609 ======================= Grid point 159 (57/84) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( -2.298 5.464 2.809) 6.559 1.129 ( -2.620 1.951 -0.651) 3.330 1.228 ( 0.468 2.809 2.222) 3.612 1.296 ( -2.915 2.358 1.470) 4.027 1.509 ( -1.502 -1.381 1.146) 2.340 1.598 ( 2.244 0.907 2.017) 3.151 1.618 ( 3.040 -2.330 1.541) 4.129 1.668 ( 0.412 0.346 -4.306) 4.339 1.747 ( 3.682 1.905 -0.806) 4.224 1.815 ( 2.693 0.341 -1.715) 3.211 1.917 ( 2.763 -0.065 -0.131) 2.767 2.038 ( 3.474 4.944 -1.718) 6.281 2.141 ( -1.366 0.107 2.933) 3.238 2.262 ( -1.641 -1.588 -1.747) 2.876 2.386 ( 1.668 2.338 3.561) 4.574 2.505 ( -2.558 1.762 -1.306) 3.369 2.580 ( -0.523 3.937 0.506) 4.003 2.626 ( -4.066 -1.470 0.106) 4.325 2.804 ( 0.321 -1.772 -0.235) 1.816 2.871 ( -0.459 -2.616 -2.050) 3.355 3.013 ( -4.608 -2.210 1.920) 5.459 3.074 ( -4.576 -3.217 -0.717) 5.639 3.448 ( -1.427 -0.372 4.838) 5.058 3.620 ( 3.480 0.787 -2.612) 4.422 3.769 ( 3.951 0.101 -0.236) 3.959 3.817 ( 3.513 0.646 -2.097) 4.142 6.592 ( 0.647 -0.383 1.139) 1.364 6.750 ( 4.565 0.246 -4.781) 6.615 6.889 ( -3.937 -1.425 3.569) 5.502 7.022 ( -1.552 -0.161 -2.402) 2.864 ======================= Grid point 160 (58/84) ======================= q-point: (-0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 0.127 6.511 6.980) 9.546 0.994 ( -5.528 6.627 4.924) 9.936 1.149 ( -5.438 1.772 -1.728) 5.975 1.305 ( 2.839 -1.820 -4.892) 5.942 1.484 ( -1.369 0.612 0.845) 1.721 1.589 ( -0.282 2.266 0.560) 2.352 1.632 ( -1.485 4.620 1.134) 4.983 1.693 ( 3.552 2.478 -0.809) 4.406 1.756 ( 1.543 5.206 1.531) 5.641 1.834 ( 3.260 2.375 -2.155) 4.574 1.935 ( -0.133 4.721 2.779) 5.480 2.021 ( 0.060 -0.877 -0.912) 1.267 2.173 ( 1.727 -1.709 -0.103) 2.432 2.246 ( 1.453 -0.705 0.883) 1.841 2.383 ( -1.213 0.565 -0.182) 1.350 2.449 ( -2.368 -0.409 -1.409) 2.786 2.510 ( -2.406 2.973 -1.328) 4.049 2.601 ( -1.670 -0.150 -2.015) 2.622 2.796 ( -1.282 -1.765 3.723) 4.315 2.915 ( 1.634 -1.837 -0.845) 2.600 3.003 ( -3.222 -4.747 0.289) 5.745 3.072 ( 0.172 -3.949 -2.069) 4.462 3.437 ( -0.354 -0.141 6.527) 6.538 3.659 ( 2.197 0.790 -3.084) 3.868 3.810 ( 1.896 1.360 -0.382) 2.364 3.862 ( 2.318 -0.122 -1.878) 2.986 6.608 ( 0.513 -0.300 3.578) 3.627 6.816 ( 2.541 -0.198 -2.266) 3.411 6.852 ( -1.694 -1.531 0.689) 2.385 6.995 ( -2.056 -0.595 -3.274) 3.912 ======================= Grid point 161 (59/84) ======================= q-point: (-0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( -0.000 6.892 11.499) 13.406 0.856 ( -0.000 7.200 6.755) 9.873 1.081 ( -0.000 1.563 -2.895) 3.290 1.345 ( -0.000 1.460 -8.301) 8.429 1.485 ( 0.000 -1.464 1.407) 2.030 1.486 ( -0.000 12.648 5.868) 13.944 1.567 ( -0.000 2.019 0.419) 2.062 1.649 ( -0.000 8.998 -0.565) 9.016 1.727 ( -0.000 0.676 2.058) 2.166 1.849 ( -0.000 5.178 -4.452) 6.829 1.901 ( 0.000 -0.693 0.565) 0.894 1.999 ( 0.000 -1.175 -2.035) 2.349 2.225 ( 0.000 -0.685 0.724) 0.997 2.307 ( 0.000 -1.752 1.376) 2.228 2.340 ( 0.000 -1.007 0.819) 1.298 2.440 ( -0.000 1.258 -0.377) 1.314 2.475 ( 0.000 -1.563 -4.379) 4.650 2.564 ( -0.000 1.413 -3.100) 3.407 2.815 ( 0.000 -2.526 4.837) 5.457 2.958 ( 0.000 -1.771 -1.531) 2.341 3.017 ( 0.000 -3.886 2.803) 4.792 3.122 ( 0.000 -2.861 -2.491) 3.794 3.440 ( 0.000 -0.647 5.699) 5.735 3.670 ( -0.000 0.626 -3.698) 3.751 3.804 ( -0.000 2.201 0.048) 2.201 3.886 ( 0.000 -0.160 -2.304) 2.310 6.613 ( 0.000 -0.132 5.574) 5.576 6.833 ( 0.000 -2.257 3.240) 3.949 6.867 ( -0.000 0.310 -5.114) 5.124 6.981 ( 0.000 -0.810 -3.506) 3.598 ======================= Grid point 166 (60/84) ======================= q-point: ( 0.38 -0.62 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( -0.989 -0.000 -0.575) 1.144 1.101 ( -0.772 -0.000 -2.806) 2.911 1.304 ( -3.461 -0.000 4.631) 5.782 1.324 ( -4.784 -0.000 2.371) 5.339 1.484 ( 0.045 0.000 2.149) 2.150 1.565 ( 1.324 0.000 1.428) 1.947 1.606 ( 6.546 0.000 4.314) 7.840 1.675 ( 1.619 0.000 -3.720) 4.057 1.762 ( 4.458 0.000 -1.872) 4.835 1.816 ( 5.692 0.000 -2.448) 6.196 1.929 ( 1.249 0.000 -0.808) 1.488 2.081 ( 4.888 0.000 -2.931) 5.699 2.189 ( -2.976 -0.000 1.625) 3.391 2.206 ( 1.008 0.000 -0.089) 1.012 2.429 ( 0.997 0.000 4.573) 4.680 2.516 ( -5.544 -0.000 0.111) 5.545 2.613 ( -3.582 -0.000 0.792) 3.668 2.694 ( 0.908 0.000 1.686) 1.915 2.736 ( 3.331 0.000 -4.085) 5.271 2.826 ( -2.273 -0.000 -2.200) 3.164 2.981 ( -8.964 -0.000 1.892) 9.162 3.036 ( -3.741 -0.000 -0.558) 3.783 3.444 ( -1.057 -0.000 5.251) 5.356 3.631 ( 3.581 0.000 -2.813) 4.553 3.767 ( 3.996 0.000 0.070) 3.996 3.826 ( 3.261 0.000 -2.330) 4.007 6.588 ( 0.707 0.000 1.313) 1.491 6.754 ( 4.630 0.000 -5.173) 6.942 6.872 ( -4.176 -0.000 4.004) 5.786 7.020 ( -1.777 -0.000 -2.639) 3.182 ======================= Grid point 168 (61/84) ======================= q-point: (-0.50 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 1.030 5.233 0.553) 5.362 1.099 ( -2.125 1.045 -1.684) 2.905 1.179 ( -6.662 2.090 1.068) 7.063 1.253 ( -3.406 -2.908 -0.796) 4.549 1.483 ( -0.171 0.630 3.884) 3.939 1.573 ( -1.359 -2.027 1.874) 3.077 1.704 ( 5.350 1.377 1.746) 5.794 1.726 ( 3.861 0.496 -1.916) 4.339 1.813 ( 0.852 0.954 -0.778) 1.497 1.910 ( 6.247 2.189 -2.018) 6.921 1.985 ( 5.038 0.106 1.792) 5.348 2.091 ( -2.660 3.260 0.921) 4.307 2.134 ( -0.128 0.023 0.061) 0.143 2.252 ( 2.762 0.048 -1.285) 3.047 2.395 ( -6.591 0.721 1.547) 6.808 2.436 ( -1.828 -0.526 0.359) 1.936 2.561 ( -1.354 1.361 0.431) 1.967 2.677 ( 2.215 5.680 -1.349) 6.245 2.767 ( -1.602 -0.947 0.943) 2.086 2.851 ( -1.361 -2.975 -0.541) 3.316 2.892 ( -1.213 -4.869 -1.241) 5.169 2.985 ( -3.206 -2.513 -2.616) 4.841 3.438 ( 0.013 0.063 7.647) 7.647 3.675 ( 2.036 0.478 -2.834) 3.522 3.820 ( 2.269 -0.095 -0.224) 2.282 3.865 ( 1.696 0.221 -2.003) 2.634 6.603 ( 0.789 -0.124 3.780) 3.864 6.809 ( -2.385 -0.271 2.954) 3.806 6.832 ( 3.436 -0.363 -4.696) 5.831 6.985 ( -2.450 -0.243 -3.736) 4.474 ======================= Grid point 169 (62/84) ======================= q-point: (-0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( -0.000 7.762 5.527) 9.529 1.001 ( -0.000 5.162 2.092) 5.570 1.108 ( -0.000 0.539 -2.740) 2.793 1.286 ( 0.000 -4.743 -5.109) 6.971 1.471 ( -0.000 0.448 3.783) 3.810 1.580 ( 0.000 -1.209 0.874) 1.492 1.717 ( -0.000 5.900 0.268) 5.906 1.756 ( -0.000 1.964 4.421) 4.838 1.789 ( -0.000 1.189 -3.290) 3.498 1.958 ( -0.000 4.163 2.887) 5.066 1.967 ( -0.000 4.538 -6.323) 7.782 2.020 ( -0.000 4.187 2.108) 4.687 2.172 ( 0.000 -3.275 2.430) 4.078 2.278 ( -0.000 0.673 3.055) 3.128 2.315 ( 0.000 -1.098 0.410) 1.172 2.434 ( 0.000 -1.835 -4.004) 4.404 2.514 ( -0.000 3.963 -1.406) 4.205 2.636 ( -0.000 5.040 -3.576) 6.180 2.762 ( 0.000 -1.906 5.225) 5.562 2.892 ( 0.000 -6.541 1.093) 6.632 2.921 ( 0.000 -1.336 -1.998) 2.403 3.023 ( 0.000 -5.916 -4.354) 7.345 3.437 ( -0.000 0.186 8.067) 8.069 3.686 ( -0.000 0.671 -2.983) 3.057 3.837 ( -0.000 0.573 -0.502) 0.762 3.879 ( 0.000 -0.162 -1.846) 1.853 6.611 ( 0.000 -0.088 5.660) 5.660 6.793 ( 0.000 -1.227 3.153) 3.383 6.873 ( -0.000 0.215 -5.398) 5.402 6.962 ( 0.000 -0.718 -4.198) 4.259 ======================= Grid point 177 (63/84) ======================= q-point: (-0.50 0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 0.000 -0.000 -0.952) 0.952 1.102 ( 0.000 -0.000 -1.933) 1.933 1.147 ( 0.000 -0.001 0.729) 0.729 1.159 ( -0.000 0.001 -1.434) 1.434 1.492 ( 0.000 -0.000 4.605) 4.605 1.546 ( 0.000 -0.000 2.664) 2.664 1.759 ( 0.000 -0.000 -1.452) 1.452 1.785 ( 0.000 -0.000 4.392) 4.392 1.803 ( 0.000 -0.000 -3.705) 3.705 2.025 ( 0.000 -0.000 -7.469) 7.469 2.028 ( -0.000 0.001 4.806) 4.806 2.037 ( 0.000 -0.001 2.877) 2.877 2.168 ( 0.000 -0.000 1.136) 1.136 2.292 ( 0.000 -0.000 2.167) 2.167 2.300 ( 0.000 -0.000 0.429) 0.429 2.409 ( 0.000 -0.000 -3.512) 3.512 2.580 ( 0.000 -0.000 0.866) 0.866 2.739 ( 0.000 -0.000 5.354) 5.354 2.753 ( 0.000 -0.000 -2.220) 2.220 2.772 ( -0.000 0.000 -0.001) 0.001 2.905 ( 0.000 -0.000 -2.247) 2.247 2.911 ( -0.000 0.000 -6.024) 6.024 3.440 ( 0.000 -0.000 8.621) 8.621 3.695 ( 0.000 -0.000 -2.706) 2.706 3.839 ( -0.000 0.000 -0.301) 0.301 3.879 ( 0.000 -0.000 -1.958) 1.958 6.610 ( 0.000 -0.000 5.693) 5.693 6.779 ( 0.000 -0.000 2.998) 2.998 6.876 ( 0.000 -0.000 -5.513) 5.513 6.953 ( 0.000 -0.000 -4.452) 4.452 ======================= Grid point 207 (64/84) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 0.000 0.000 -9.778) 9.778 0.885 ( 0.000 0.000 9.778) 9.778 0.886 ( 0.000 0.000 -11.216) 11.216 0.886 ( 0.000 0.000 11.216) 11.216 1.378 ( 0.000 0.000 -14.282) 14.282 1.378 ( 0.000 0.000 14.282) 14.282 1.521 ( 0.000 0.000 -0.684) 0.684 1.521 ( 0.000 0.000 0.684) 0.684 1.687 ( 0.000 0.000 -4.265) 4.265 1.687 ( 0.000 0.000 4.265) 4.265 1.963 ( 0.000 0.000 -2.885) 2.885 1.963 ( 0.000 0.000 2.885) 2.885 2.215 ( 0.000 0.000 -0.784) 0.784 2.215 ( 0.000 0.000 0.784) 0.784 2.423 ( 0.000 0.000 -3.644) 3.644 2.423 ( 0.000 0.000 3.645) 3.645 2.545 ( 0.000 0.000 -1.305) 1.305 2.545 ( 0.000 0.000 1.305) 1.305 2.964 ( 0.000 0.000 -2.923) 2.923 2.964 ( 0.000 0.000 2.923) 2.923 3.177 ( 0.000 0.000 -2.186) 2.186 3.177 ( 0.000 0.000 2.186) 2.186 3.544 ( 0.000 0.000 -3.582) 3.582 3.544 ( 0.000 0.000 3.582) 3.582 3.792 ( 0.000 0.000 -3.698) 3.698 3.792 ( 0.000 0.000 3.698) 3.698 6.742 ( 0.000 0.000 -5.843) 5.843 6.742 ( 0.000 0.000 5.843) 5.843 6.955 ( 0.000 0.000 -1.510) 1.510 6.955 ( 0.000 0.000 1.510) 1.510 ======================= Grid point 209 (65/84) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 3.146 -2.200 -4.945) 6.261 0.919 ( 3.146 -2.200 4.946) 6.261 0.955 ( 3.919 -3.415 -6.132) 8.038 0.955 ( 3.919 -3.415 6.131) 8.038 1.337 ( -3.553 -1.767 -7.162) 8.188 1.337 ( -3.553 -1.767 7.162) 8.188 1.576 ( 3.534 -0.655 -3.240) 4.839 1.576 ( 3.534 -0.655 3.240) 4.839 1.711 ( 2.685 -0.639 -4.709) 5.458 1.711 ( 2.685 -0.639 4.709) 5.458 1.959 ( -0.232 0.273 -3.190) 3.210 1.959 ( -0.232 0.273 3.190) 3.210 2.238 ( 0.894 -0.532 -0.782) 1.302 2.238 ( 0.894 -0.532 0.782) 1.302 2.356 ( -4.140 0.494 -2.844) 5.047 2.356 ( -4.140 0.494 2.844) 5.047 2.606 ( 5.615 0.693 -0.997) 5.744 2.606 ( 5.615 0.693 0.997) 5.744 2.950 ( -1.221 0.743 -2.885) 3.220 2.950 ( -1.221 0.743 2.885) 3.220 3.172 ( 0.087 1.185 -1.881) 2.225 3.172 ( 0.087 1.185 1.881) 2.225 3.536 ( -0.818 -0.237 -3.865) 3.957 3.536 ( -0.818 -0.237 3.865) 3.957 3.779 ( -2.077 -0.736 -3.414) 4.063 3.779 ( -2.077 -0.736 3.414) 4.063 6.711 ( -3.108 0.027 -4.903) 5.805 6.711 ( -3.108 0.027 4.903) 5.805 6.977 ( 2.563 0.612 -1.442) 3.003 6.977 ( 2.563 0.612 1.442) 3.003 ======================= Grid point 211 (66/84) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 2.138 -1.706 -9.119) 9.520 0.990 ( 2.138 -1.706 9.119) 9.520 1.081 ( 5.354 -4.539 -9.653) 11.935 1.081 ( 5.354 -4.539 9.653) 11.935 1.341 ( 0.054 -4.186 -1.355) 4.400 1.341 ( 0.054 -4.186 1.355) 4.400 1.622 ( 1.208 -0.877 -2.973) 3.326 1.622 ( 1.208 -0.877 2.973) 3.326 1.777 ( 4.210 0.291 -3.955) 5.783 1.777 ( 4.210 0.291 3.955) 5.783 1.947 ( -1.947 -0.588 -4.330) 4.784 1.947 ( -1.947 -0.588 4.330) 4.784 2.185 ( -4.502 0.400 -3.147) 5.507 2.185 ( -4.502 0.400 3.147) 5.507 2.373 ( 4.321 -0.019 -0.926) 4.419 2.373 ( 4.321 -0.019 0.926) 4.419 2.673 ( 2.976 1.237 -1.620) 3.607 2.673 ( 2.976 1.237 1.620) 3.607 2.916 ( -1.032 1.158 -2.210) 2.700 2.916 ( -1.032 1.158 2.210) 2.700 3.156 ( 0.251 1.528 -2.404) 2.859 3.156 ( 0.251 1.528 2.404) 2.859 3.532 ( 0.078 -0.237 -3.071) 3.081 3.532 ( 0.078 -0.237 3.071) 3.081 3.739 ( -4.060 -1.077 -2.614) 4.948 3.739 ( -4.060 -1.077 2.614) 4.948 6.657 ( -3.067 0.108 -3.208) 4.439 6.657 ( -3.067 0.108 3.208) 4.440 7.007 ( 1.885 0.835 -1.107) 2.340 7.007 ( 1.885 0.835 1.107) 2.340 ======================= Grid point 213 (67/84) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 1.594 -0.738 -6.325) 6.564 1.034 ( 1.594 -0.738 6.325) 6.564 1.194 ( 3.089 -2.027 -6.925) 7.848 1.194 ( 3.089 -2.027 6.925) 7.848 1.429 ( 2.848 -6.465 -0.942) 7.127 1.429 ( 2.848 -6.465 0.942) 7.127 1.638 ( 0.566 0.657 -2.155) 2.322 1.638 ( 0.566 0.657 2.155) 2.322 1.815 ( 1.163 2.033 -3.454) 4.173 1.815 ( 1.163 2.033 3.454) 4.173 1.882 ( -5.202 0.029 -1.671) 5.464 1.882 ( -5.202 0.029 1.671) 5.464 2.179 ( 2.045 -2.697 -1.940) 3.901 2.179 ( 2.045 -2.697 1.940) 3.901 2.423 ( 1.954 1.955 -2.118) 3.482 2.423 ( 1.954 1.955 2.118) 3.482 2.674 ( -0.406 0.692 -2.022) 2.175 2.674 ( -0.406 0.692 2.022) 2.175 2.897 ( 0.053 1.211 -2.713) 2.972 2.897 ( 0.053 1.211 2.713) 2.972 3.156 ( 1.072 0.454 -3.266) 3.467 3.156 ( 1.072 0.454 3.266) 3.467 3.546 ( 1.772 0.503 -1.756) 2.544 3.546 ( 1.772 0.503 1.756) 2.544 3.676 ( -4.888 -1.196 -1.618) 5.286 3.676 ( -4.888 -1.196 1.618) 5.286 6.615 ( -1.752 0.114 -1.677) 2.428 6.615 ( -1.752 0.114 1.677) 2.428 7.020 ( 0.752 0.566 -0.894) 1.298 7.020 ( 0.752 0.566 0.894) 1.298 ======================= Grid point 215 (68/84) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 0.000 -0.000 -0.034) 0.034 1.053 ( 0.000 -0.000 0.034) 0.034 1.228 ( 0.000 -0.000 -2.344) 2.344 1.228 ( 0.000 -0.000 2.344) 2.344 1.521 ( 0.000 -0.000 -0.262) 0.262 1.521 ( 0.000 -0.000 0.262) 0.262 1.630 ( -0.000 -0.000 -0.007) 0.007 1.630 ( -0.000 -0.000 0.007) 0.007 1.774 ( -0.000 -0.000 -0.449) 0.449 1.774 ( 0.000 -0.000 0.449) 0.449 1.853 ( 0.000 -0.000 -0.915) 0.915 1.853 ( 0.000 -0.000 0.915) 0.915 2.236 ( 0.000 -0.000 -1.253) 1.253 2.236 ( 0.000 -0.000 1.253) 1.253 2.408 ( 0.000 -0.000 -3.671) 3.671 2.408 ( 0.000 -0.000 3.671) 3.671 2.669 ( 0.000 -0.000 -0.552) 0.552 2.669 ( 0.000 -0.000 0.552) 0.552 2.888 ( 0.000 -0.000 -3.745) 3.745 2.888 ( 0.000 -0.000 3.745) 3.745 3.166 ( 0.000 -0.000 -1.372) 1.372 3.166 ( 0.000 -0.000 1.372) 1.372 3.567 ( 0.000 -0.000 -0.682) 0.682 3.567 ( 0.000 -0.000 0.682) 0.682 3.630 ( -0.000 -0.000 -0.231) 0.231 3.630 ( -0.000 -0.000 0.231) 0.231 6.600 ( 0.000 -0.000 -0.863) 0.863 6.600 ( 0.000 -0.000 0.863) 0.863 7.023 ( 0.000 -0.000 -0.844) 0.844 7.023 ( 0.000 -0.000 0.844) 0.844 ======================= Grid point 227 (69/84) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 3.108 0.000 -9.225) 9.734 0.969 ( 3.108 0.000 9.225) 9.734 1.016 ( 7.160 0.000 -8.946) 11.458 1.016 ( 7.160 0.000 8.946) 11.458 1.298 ( -0.575 -0.000 -1.128) 1.266 1.298 ( -0.575 -0.000 1.128) 1.266 1.609 ( 1.731 0.000 -3.088) 3.541 1.609 ( 1.731 0.000 3.088) 3.541 1.780 ( 5.127 0.000 -5.975) 7.873 1.780 ( 5.127 0.000 5.975) 7.874 1.942 ( -2.145 -0.000 -3.276) 3.916 1.942 ( -2.145 -0.000 3.276) 3.916 2.191 ( -5.092 -0.000 -3.204) 6.016 2.191 ( -5.092 -0.000 3.204) 6.016 2.374 ( 4.941 0.000 -0.624) 4.980 2.374 ( 4.941 0.000 0.624) 4.980 2.687 ( 3.065 0.000 -0.858) 3.182 2.687 ( 3.065 0.000 0.858) 3.182 2.929 ( -1.371 -0.000 -1.956) 2.389 2.929 ( -1.371 -0.000 1.956) 2.389 3.175 ( -0.515 -0.000 -0.625) 0.809 3.175 ( -0.515 -0.000 0.625) 0.809 3.529 ( 0.473 0.000 -2.629) 2.671 3.529 ( 0.473 0.000 2.629) 2.671 3.725 ( -4.034 -0.000 -2.956) 5.001 3.725 ( -4.034 -0.000 2.956) 5.001 6.658 ( -3.053 -0.000 -2.988) 4.272 6.658 ( -3.053 -0.000 2.988) 4.272 7.017 ( 1.631 0.000 -0.303) 1.659 7.017 ( 1.631 0.000 0.303) 1.659 ======================= Grid point 229 (70/84) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 4.064 0.041 -7.362) 8.409 1.027 ( 4.064 0.041 7.362) 8.409 1.163 ( 7.928 -0.810 -7.644) 11.043 1.163 ( 7.928 -0.810 7.644) 11.043 1.308 ( 0.821 -3.161 -2.350) 4.024 1.308 ( 0.821 -3.161 2.350) 4.024 1.640 ( 1.677 -0.202 -1.918) 2.555 1.640 ( 1.677 -0.202 1.918) 2.555 1.844 ( 1.773 0.399 -4.463) 4.819 1.844 ( 1.773 0.399 4.463) 4.819 1.881 ( -4.774 0.147 -2.066) 5.204 1.881 ( -4.774 0.147 2.066) 5.204 2.146 ( 0.436 -0.480 -0.704) 0.957 2.146 ( 0.436 -0.480 0.704) 0.957 2.459 ( 4.915 0.879 -1.656) 5.260 2.459 ( 4.915 0.879 1.656) 5.260 2.688 ( -2.234 0.452 -1.486) 2.721 2.688 ( -2.234 0.452 1.486) 2.721 2.914 ( -0.581 0.336 -1.535) 1.675 2.914 ( -0.581 0.336 1.535) 1.675 3.164 ( -0.218 0.235 -2.210) 2.233 3.164 ( -0.218 0.235 2.210) 2.233 3.555 ( 2.614 0.263 -1.298) 2.930 3.555 ( 2.614 0.264 1.298) 2.930 3.652 ( -4.998 -0.712 -2.051) 5.449 3.652 ( -4.998 -0.712 2.051) 5.449 6.617 ( -1.837 0.045 -1.120) 2.152 6.617 ( -1.837 0.045 1.120) 2.152 7.030 ( 0.190 0.246 -0.597) 0.673 7.030 ( 0.190 0.246 0.597) 0.673 ======================= Grid point 231 (71/84) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 2.051 1.659 -2.667) 3.751 1.075 ( 2.051 1.659 2.667) 3.751 1.238 ( 2.924 0.834 -1.762) 3.514 1.238 ( 2.924 0.834 1.762) 3.514 1.437 ( 6.805 -5.028 -3.331) 9.093 1.437 ( 6.805 -5.028 3.331) 9.093 1.660 ( 0.537 0.935 -0.799) 1.342 1.660 ( 0.537 0.935 0.799) 1.342 1.764 ( -6.183 -0.649 -1.274) 6.347 1.764 ( -6.183 -0.649 1.274) 6.347 1.870 ( 1.125 1.244 -0.955) 1.930 1.870 ( 1.125 1.244 0.955) 1.930 2.202 ( 3.384 -1.751 -1.215) 3.999 2.202 ( 3.384 -1.751 1.215) 3.999 2.473 ( -0.274 4.131 -2.822) 5.010 2.473 ( -0.274 4.131 2.822) 5.010 2.656 ( -0.821 -1.057 -0.738) 1.529 2.656 ( -0.821 -1.057 0.738) 1.529 2.887 ( -2.405 -0.085 -3.830) 4.523 2.887 ( -2.405 -0.085 3.830) 4.523 3.164 ( -0.387 -0.209 -2.272) 2.314 3.164 ( -0.387 -0.209 2.272) 2.314 3.563 ( -2.788 -0.320 -0.851) 2.932 3.563 ( -2.788 -0.320 0.851) 2.932 3.630 ( 3.278 0.016 -0.703) 3.352 3.630 ( 3.278 0.016 0.703) 3.352 6.600 ( -0.182 -0.004 -0.840) 0.860 6.600 ( -0.182 -0.004 0.840) 0.860 7.023 ( -0.743 0.023 -1.217) 1.426 7.023 ( -0.743 0.023 1.217) 1.427 ======================= Grid point 233 (72/84) ======================= q-point: (-0.50 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( -0.876 1.501 -3.952) 4.317 1.061 ( -0.876 1.501 3.952) 4.317 1.257 ( 1.338 3.404 -4.498) 5.797 1.257 ( 1.338 3.404 4.498) 5.797 1.543 ( 0.179 1.741 -2.223) 2.829 1.543 ( 0.179 1.741 2.223) 2.829 1.617 ( -0.667 0.033 -0.316) 0.739 1.617 ( -0.667 0.033 0.316) 0.739 1.759 ( 1.125 -2.885 -3.179) 4.438 1.759 ( 1.125 -2.885 3.179) 4.438 1.884 ( 3.036 0.639 -1.555) 3.470 1.884 ( 3.036 0.639 1.555) 3.470 2.238 ( -1.121 0.981 -2.864) 3.229 2.238 ( -1.121 0.981 2.864) 3.229 2.414 ( -0.378 2.461 -3.093) 3.971 2.414 ( -0.378 2.461 3.093) 3.971 2.658 ( -1.095 -0.706 -2.160) 2.522 2.658 ( -1.095 -0.706 2.160) 2.522 2.861 ( -1.420 -1.821 -3.449) 4.151 2.861 ( -1.420 -1.821 3.449) 4.151 3.141 ( -2.883 -0.866 -2.291) 3.783 3.141 ( -2.883 -0.866 2.291) 3.783 3.535 ( -0.726 -0.405 -1.645) 1.844 3.535 ( -0.726 -0.405 1.645) 1.844 3.699 ( 4.889 0.733 -1.174) 5.081 3.699 ( 4.889 0.733 1.174) 5.081 6.613 ( 1.628 -0.122 -2.201) 2.740 6.613 ( 1.628 -0.122 2.201) 2.740 7.007 ( -1.525 -0.524 -1.727) 2.363 7.007 ( -1.525 -0.524 1.727) 2.363 ======================= Grid point 235 (73/84) ======================= q-point: (-0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( -0.980 1.424 -7.617) 7.810 1.029 ( -0.980 1.424 7.617) 7.810 1.188 ( -3.499 4.897 -5.596) 8.218 1.188 ( -3.499 4.897 5.596) 8.218 1.474 ( 0.069 6.144 -2.235) 6.539 1.474 ( 0.069 6.144 2.235) 6.539 1.632 ( 0.011 -0.280 -2.543) 2.558 1.632 ( 0.011 -0.280 2.543) 2.558 1.774 ( -1.011 0.310 -2.875) 3.063 1.774 ( -1.011 0.310 2.875) 3.063 1.960 ( 3.691 0.108 -2.432) 4.422 1.960 ( 3.691 0.108 2.432) 4.422 2.188 ( 0.013 0.940 -3.040) 3.182 2.188 ( 0.013 0.940 3.040) 3.182 2.385 ( -1.562 1.535 -1.390) 2.594 2.385 ( -1.562 1.535 1.390) 2.594 2.636 ( -3.388 -1.758 -2.374) 4.495 2.636 ( -3.388 -1.758 2.374) 4.495 2.879 ( 0.595 -2.046 -2.345) 3.168 2.879 ( 0.595 -2.046 2.345) 3.168 3.111 ( -2.424 -2.434 -2.360) 4.167 3.111 ( -2.424 -2.434 2.360) 4.167 3.540 ( 0.936 0.418 -3.501) 3.648 3.540 ( 0.936 0.418 3.501) 3.648 3.764 ( 3.978 0.921 -1.678) 4.414 3.764 ( 3.978 0.921 1.678) 4.414 6.654 ( 3.093 -0.166 -3.652) 4.789 6.654 ( 3.093 -0.166 3.652) 4.789 6.984 ( -2.471 -1.114 -2.192) 3.486 6.984 ( -2.471 -1.114 2.192) 3.486 ======================= Grid point 237 (74/84) ======================= q-point: (-0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( -2.360 2.854 -5.706) 6.802 0.980 ( -2.360 2.854 5.706) 6.802 1.069 ( -3.068 4.982 -9.960) 11.551 1.069 ( -3.068 4.982 9.960) 11.551 1.432 ( 4.017 6.468 -3.918) 8.563 1.432 ( 4.017 6.468 3.918) 8.563 1.600 ( -3.498 1.423 -1.642) 4.118 1.600 ( -3.498 1.423 1.642) 4.118 1.741 ( -0.776 2.116 -2.506) 3.370 1.741 ( -0.776 2.116 2.506) 3.370 1.957 ( -1.281 0.465 -3.920) 4.150 1.957 ( -1.281 0.465 3.920) 4.150 2.244 ( 2.570 -0.701 -2.540) 3.680 2.244 ( 2.570 -0.701 2.540) 3.680 2.351 ( 1.726 0.794 -2.257) 2.950 2.351 ( 1.726 0.794 2.257) 2.950 2.577 ( -5.951 -1.710 -2.387) 6.636 2.577 ( -5.951 -1.710 2.387) 6.636 2.919 ( 1.127 -1.871 -2.930) 3.655 2.919 ( 1.127 -1.871 2.930) 3.655 3.121 ( -0.565 -3.169 -1.640) 3.613 3.121 ( -0.565 -3.169 1.640) 3.613 3.548 ( 0.917 0.819 -4.838) 4.991 3.548 ( 0.917 0.819 4.838) 4.991 3.803 ( 2.150 1.094 -2.694) 3.616 3.803 ( 2.150 1.094 2.694) 3.616 6.710 ( 3.227 -0.077 -5.120) 6.052 6.710 ( 3.227 -0.077 5.120) 6.052 6.953 ( -2.844 -1.414 -2.583) 4.094 6.953 ( -2.844 -1.414 2.583) 4.094 ======================= Grid point 239 (75/84) ======================= q-point: (-0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( -0.000 2.707 -8.445) 8.868 0.918 ( -0.000 2.707 8.445) 8.868 0.979 ( -0.000 6.328 -12.646) 14.141 0.979 ( -0.000 6.328 12.646) 14.141 1.431 ( -0.000 5.151 -9.909) 11.168 1.431 ( -0.000 5.151 9.909) 11.168 1.525 ( -0.000 0.354 -0.470) 0.588 1.525 ( -0.000 0.354 0.470) 0.588 1.711 ( -0.000 2.044 -2.951) 3.589 1.711 ( -0.000 2.044 2.951) 3.589 1.950 ( 0.000 -0.884 -2.808) 2.944 1.950 ( 0.000 -0.884 2.808) 2.944 2.236 ( -0.000 1.636 -1.405) 2.156 2.236 ( -0.000 1.636 1.405) 2.156 2.413 ( 0.000 -0.819 -3.599) 3.691 2.413 ( 0.000 -0.819 3.599) 3.691 2.522 ( 0.000 -1.772 -2.250) 2.864 2.522 ( 0.000 -1.772 2.250) 2.864 2.948 ( 0.000 -1.403 -3.051) 3.358 2.948 ( 0.000 -1.403 3.051) 3.358 3.150 ( 0.000 -2.351 -2.210) 3.226 3.150 ( 0.000 -2.351 2.210) 3.226 3.549 ( -0.000 0.525 -4.852) 4.881 3.549 ( -0.000 0.525 4.852) 4.881 3.808 ( -0.000 1.160 -3.396) 3.589 3.808 ( -0.000 1.160 3.396) 3.589 6.742 ( -0.000 0.022 -5.938) 5.938 6.742 ( -0.000 0.022 5.938) 5.938 6.940 ( 0.000 -1.238 -2.379) 2.682 6.940 ( 0.000 -1.238 2.379) 2.682 ======================= Grid point 245 (76/84) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( 2.809 0.000 -3.696) 4.642 1.101 ( 2.809 0.000 3.696) 4.642 1.257 ( 3.383 0.000 -2.304) 4.093 1.257 ( 3.383 0.000 2.304) 4.093 1.362 ( 9.403 0.000 -7.094) 11.779 1.362 ( 9.403 0.000 7.094) 11.779 1.666 ( 1.566 0.000 -0.484) 1.639 1.666 ( 1.566 0.000 0.484) 1.639 1.755 ( -7.843 -0.000 -1.187) 7.933 1.755 ( -7.843 -0.000 1.187) 7.933 1.888 ( 1.250 0.000 -0.450) 1.329 1.888 ( 1.250 0.000 0.450) 1.329 2.181 ( 3.385 0.000 -1.036) 3.540 2.181 ( 3.385 0.000 1.036) 3.540 2.535 ( 2.571 0.000 -2.916) 3.887 2.535 ( 2.571 0.000 2.916) 3.887 2.635 ( -2.933 -0.000 -1.064) 3.120 2.635 ( -2.933 -0.000 1.064) 3.120 2.886 ( -3.292 -0.000 -3.838) 5.057 2.886 ( -3.292 -0.000 3.838) 5.057 3.160 ( -0.771 -0.000 -2.963) 3.062 3.160 ( -0.771 -0.000 2.963) 3.062 3.558 ( -3.551 -0.000 -0.928) 3.670 3.558 ( -3.551 -0.000 0.928) 3.670 3.631 ( 4.309 0.000 -1.047) 4.435 3.631 ( 4.309 0.000 1.047) 4.435 6.600 ( -0.258 -0.000 -0.817) 0.857 6.600 ( -0.258 -0.000 0.817) 0.857 7.023 ( -1.051 -0.000 -1.500) 1.832 7.023 ( -1.051 -0.000 1.500) 1.832 ======================= Grid point 247 (77/84) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( -1.944 0.897 -1.245) 2.477 1.091 ( -1.944 0.897 1.245) 2.477 1.333 ( 5.587 2.564 -1.651) 6.365 1.333 ( 5.587 2.564 1.651) 6.365 1.516 ( 5.098 -1.739 -3.356) 6.347 1.516 ( 5.098 -1.739 3.356) 6.347 1.637 ( -4.038 0.269 -1.447) 4.298 1.637 ( -4.038 0.269 1.447) 4.298 1.702 ( 2.087 -1.470 -1.196) 2.819 1.702 ( 2.087 -1.470 1.196) 2.819 1.909 ( 2.319 0.993 -1.881) 3.147 1.909 ( 2.319 0.993 1.881) 3.147 2.227 ( 0.872 -0.769 -1.014) 1.542 2.227 ( 0.872 -0.769 1.014) 1.542 2.508 ( -1.085 3.829 -3.704) 5.436 2.508 ( -1.085 3.829 3.704) 5.436 2.638 ( 0.395 -1.003 -1.563) 1.899 2.638 ( 0.395 -1.003 1.563) 1.899 2.824 ( -3.876 -1.158 -4.052) 5.726 2.824 ( -3.876 -1.158 4.052) 5.726 3.121 ( -4.515 -0.676 -1.190) 4.718 3.121 ( -4.515 -0.676 1.190) 4.718 3.529 ( 0.093 -0.138 -1.934) 1.941 3.529 ( 0.093 -0.138 1.934) 1.941 3.709 ( 4.885 0.208 -1.522) 5.121 3.709 ( 4.885 0.208 1.522) 5.121 6.610 ( 1.535 -0.053 -2.490) 2.926 6.610 ( 1.535 -0.053 2.490) 2.926 6.999 ( -2.055 -0.204 -2.380) 3.151 6.999 ( -2.055 -0.204 2.380) 3.151 ======================= Grid point 249 (78/84) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( -1.151 0.761 -4.508) 4.715 1.053 ( -1.151 0.761 4.508) 4.715 1.300 ( -4.303 4.592 -2.158) 6.653 1.300 ( -4.303 4.592 2.158) 6.653 1.554 ( 1.305 0.174 -3.505) 3.744 1.554 ( 1.305 0.174 3.505) 3.744 1.628 ( 1.434 0.820 -0.403) 1.701 1.628 ( 1.434 0.820 0.403) 1.701 1.781 ( 3.967 -0.387 -2.271) 4.588 1.781 ( 3.967 -0.387 2.271) 4.588 1.960 ( 5.292 0.534 -4.286) 6.831 1.960 ( 5.292 0.534 4.286) 6.831 2.210 ( -2.821 0.410 -3.037) 4.165 2.210 ( -2.821 0.410 3.037) 4.165 2.457 ( 0.051 4.090 -2.810) 4.962 2.457 ( 0.051 4.090 2.810) 4.962 2.611 ( -3.665 0.229 -1.536) 3.980 2.611 ( -3.665 0.229 1.536) 3.980 2.822 ( 0.353 -3.074 -2.018) 3.694 2.822 ( 0.353 -3.074 2.018) 3.694 3.050 ( -5.387 -2.618 -1.477) 6.168 3.050 ( -5.387 -2.618 1.477) 6.168 3.549 ( 1.931 0.354 -4.114) 4.559 3.549 ( 1.931 0.354 4.114) 4.559 3.778 ( 3.788 0.363 -1.226) 3.998 3.778 ( 3.788 0.363 1.226) 3.998 6.650 ( 3.103 -0.131 -4.019) 5.080 6.650 ( 3.103 -0.131 4.019) 5.080 6.962 ( -3.019 -0.740 -3.111) 4.398 6.962 ( -3.019 -0.740 3.111) 4.398 ======================= Grid point 251 (79/84) ======================= q-point: (-0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( -0.560 1.525 -4.054) 4.367 1.032 ( -0.560 1.525 4.054) 4.367 1.163 ( -4.864 3.454 -5.665) 8.227 1.163 ( -4.864 3.454 5.665) 8.227 1.548 ( 0.317 2.269 -3.985) 4.597 1.548 ( 0.317 2.269 3.985) 4.597 1.654 ( 3.119 3.125 -1.421) 4.638 1.654 ( 3.119 3.125 1.421) 4.638 1.803 ( 1.189 2.986 -1.376) 3.496 1.803 ( 1.189 2.986 1.376) 3.496 1.995 ( -1.343 2.839 -2.103) 3.780 1.995 ( -1.343 2.839 2.103) 3.780 2.207 ( 3.843 -1.795 -3.192) 5.308 2.207 ( 3.843 -1.795 3.192) 5.308 2.401 ( -1.583 2.900 -2.224) 3.983 2.401 ( -1.583 2.900 2.224) 3.983 2.545 ( -4.441 -0.351 -3.089) 5.421 2.545 ( -4.441 -0.351 3.089) 5.421 2.870 ( 1.143 -2.331 -2.986) 3.957 2.870 ( 1.143 -2.331 2.986) 3.957 3.029 ( -2.231 -4.891 -1.840) 5.682 3.029 ( -2.231 -4.891 1.840) 5.682 3.570 ( 1.330 0.955 -5.276) 5.524 3.570 ( 1.330 0.955 5.276) 5.524 3.822 ( 2.059 0.498 -1.500) 2.596 3.822 ( 2.059 0.498 1.500) 2.596 6.708 ( 3.401 -0.104 -5.387) 6.372 6.708 ( 3.401 -0.104 5.387) 6.372 6.920 ( -3.239 -1.324 -3.574) 5.002 6.920 ( -3.239 -1.324 3.574) 5.002 ======================= Grid point 253 (80/84) ======================= q-point: (-0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( -0.000 3.216 -5.416) 6.299 0.990 ( -0.000 3.216 5.416) 6.299 1.092 ( -0.000 3.219 -13.267) 13.652 1.092 ( -0.000 3.219 13.267) 13.652 1.538 ( -0.000 0.745 -2.777) 2.875 1.538 ( -0.000 0.745 2.777) 2.875 1.608 ( -0.000 8.815 -3.837) 9.614 1.608 ( -0.000 8.815 3.837) 9.614 1.774 ( -0.000 3.337 -2.563) 4.208 1.774 ( -0.000 3.337 2.563) 4.208 1.942 ( -0.000 0.928 -2.849) 2.997 1.942 ( -0.000 0.928 2.849) 2.997 2.268 ( -0.000 0.597 -3.067) 3.124 2.268 ( -0.000 0.597 3.067) 3.124 2.387 ( 0.000 -1.432 -3.420) 3.707 2.387 ( 0.000 -1.432 3.420) 3.707 2.490 ( 0.000 -0.140 -3.667) 3.669 2.490 ( 0.000 -0.140 3.667) 3.669 2.905 ( 0.000 -2.154 -3.378) 4.006 2.905 ( 0.000 -2.154 3.378) 4.006 3.071 ( 0.000 -4.673 -2.372) 5.240 3.071 ( 0.000 -4.673 2.372) 5.240 3.569 ( -0.000 1.123 -5.612) 5.723 3.569 ( -0.000 1.123 5.612) 5.723 3.832 ( -0.000 0.784 -2.298) 2.429 3.832 ( -0.000 0.784 2.298) 2.429 6.743 ( -0.000 0.031 -6.162) 6.162 6.743 ( -0.000 0.031 6.162) 6.162 6.905 ( 0.000 -1.681 -3.479) 3.864 6.905 ( 0.000 -1.681 3.479) 3.864 ======================= Grid point 263 (81/84) ======================= q-point: ( 0.38 -0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( -1.472 -0.000 -0.650) 1.609 1.062 ( -1.472 -0.000 0.651) 1.609 1.362 ( -6.449 -0.000 -0.122) 6.450 1.362 ( -6.449 -0.000 0.122) 6.450 1.539 ( 3.190 0.000 -3.139) 4.475 1.539 ( 3.190 0.000 3.139) 4.475 1.645 ( 2.342 0.000 -0.102) 2.344 1.645 ( 2.342 0.000 0.102) 2.344 1.767 ( 6.322 0.000 -1.625) 6.527 1.767 ( 6.322 0.000 1.625) 6.527 1.974 ( 4.985 0.000 -5.140) 7.160 1.974 ( 4.984 0.000 5.140) 7.160 2.210 ( -2.069 -0.000 -0.164) 2.076 2.210 ( -2.069 -0.000 0.165) 2.076 2.505 ( -2.508 -0.000 -1.637) 2.995 2.505 ( -2.508 -0.000 1.637) 2.995 2.649 ( 0.542 0.000 -3.317) 3.361 2.649 ( 0.542 0.000 3.317) 3.361 2.761 ( -1.541 -0.000 -3.642) 3.954 2.761 ( -1.541 -0.000 3.642) 3.954 3.016 ( -6.953 -0.000 -1.266) 7.068 3.016 ( -6.953 -0.000 1.266) 7.068 3.553 ( 2.316 0.000 -4.491) 5.053 3.553 ( 2.316 0.000 4.491) 5.053 3.782 ( 3.694 0.000 -1.467) 3.974 3.782 ( 3.694 0.000 1.467) 3.974 6.649 ( 3.101 0.000 -4.159) 5.188 6.649 ( 3.101 0.000 4.159) 5.188 6.953 ( -3.234 -0.000 -3.482) 4.752 6.953 ( -3.234 -0.000 3.482) 4.752 ======================= Grid point 267 (82/84) ======================= q-point: (-0.50 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 0.515 0.430 -1.966) 2.077 1.053 ( 0.515 0.430 1.966) 2.078 1.221 ( -7.424 1.439 -2.152) 7.863 1.221 ( -7.424 1.439 2.152) 7.863 1.567 ( -0.099 0.157 -2.841) 2.847 1.567 ( -0.099 0.157 2.841) 2.847 1.701 ( 4.673 0.950 -0.705) 4.820 1.701 ( 4.673 0.950 0.705) 4.820 1.850 ( 3.152 0.914 -2.740) 4.275 1.850 ( 3.152 0.914 2.740) 4.275 2.054 ( 3.372 1.538 -3.714) 5.246 2.054 ( 3.372 1.538 3.714) 5.246 2.186 ( 1.250 -0.164 -3.504) 3.724 2.186 ( 1.250 -0.164 3.505) 3.724 2.430 ( -6.227 -0.188 -1.574) 6.425 2.430 ( -6.227 -0.188 1.574) 6.425 2.615 ( 0.216 5.790 -4.173) 7.141 2.615 ( 0.216 5.790 4.173) 7.141 2.802 ( 2.119 -4.134 -2.445) 5.249 2.802 ( 2.119 -4.133 2.445) 5.249 2.924 ( -5.468 -3.074 -2.722) 6.838 2.924 ( -5.468 -3.074 2.722) 6.838 3.586 ( 1.665 0.406 -5.627) 5.882 3.586 ( 1.665 0.406 5.627) 5.882 3.828 ( 1.934 0.091 -1.089) 2.221 3.828 ( 1.934 0.091 1.089) 2.221 6.706 ( 3.525 -0.055 -5.563) 6.586 6.706 ( 3.525 -0.055 5.563) 6.586 6.898 ( -3.515 -0.520 -4.145) 5.460 6.898 ( -3.516 -0.520 4.145) 5.460 ======================= Grid point 269 (83/84) ======================= q-point: (-0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( -0.000 1.839 -2.518) 3.118 1.050 ( -0.000 1.839 2.518) 3.118 1.138 ( -0.000 1.148 -7.932) 8.015 1.138 ( -0.000 1.148 7.932) 8.015 1.556 ( -0.000 0.774 -3.172) 3.265 1.556 ( -0.000 0.774 3.172) 3.265 1.735 ( -0.000 2.050 -1.587) 2.592 1.735 ( -0.000 2.050 1.587) 2.592 1.848 ( -0.000 2.833 -4.595) 5.398 1.848 ( -0.000 2.833 4.595) 5.398 2.019 ( -0.000 4.787 -2.093) 5.225 2.019 ( -0.000 4.787 2.093) 5.225 2.256 ( 0.000 -1.130 -4.471) 4.612 2.256 ( 0.000 -1.130 4.471) 4.612 2.353 ( 0.000 -1.356 -3.092) 3.376 2.353 ( 0.000 -1.356 3.092) 3.376 2.549 ( -0.000 5.358 -4.128) 6.764 2.549 ( -0.000 5.358 4.128) 6.764 2.859 ( 0.000 -1.670 -3.724) 4.081 2.859 ( 0.000 -1.670 3.724) 4.081 2.937 ( 0.000 -7.048 -3.195) 7.738 2.937 ( 0.000 -7.048 3.195) 7.738 3.593 ( -0.000 0.869 -5.870) 5.934 3.593 ( -0.000 0.869 5.870) 5.934 3.842 ( -0.000 0.194 -1.142) 1.158 3.842 ( -0.000 0.194 1.142) 1.158 6.743 ( -0.000 0.022 -6.379) 6.379 6.743 ( -0.000 0.022 6.379) 6.379 6.871 ( 0.000 -1.147 -4.063) 4.221 6.871 ( 0.000 -1.147 4.063) 4.221 ======================= Grid point 285 (84/84) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 0.000 -0.000 -0.764) 0.764 1.071 ( 0.000 -0.000 0.764) 0.764 1.151 ( 0.000 -0.000 -0.176) 0.176 1.151 ( 0.000 -0.000 0.177) 0.177 1.566 ( 0.000 -0.000 -1.381) 1.381 1.566 ( 0.000 -0.000 1.381) 1.381 1.750 ( 0.000 -0.000 -0.962) 0.962 1.750 ( 0.000 -0.000 0.962) 0.962 1.884 ( 0.000 -0.000 -5.342) 5.342 1.884 ( 0.000 -0.000 5.342) 5.342 2.080 ( 0.000 -0.000 -0.615) 0.615 2.080 ( -0.000 0.000 0.615) 0.615 2.241 ( 0.000 -0.000 -5.206) 5.206 2.241 ( 0.000 -0.000 5.206) 5.206 2.336 ( 0.000 -0.000 -2.840) 2.840 2.336 ( 0.000 -0.000 2.840) 2.840 2.671 ( 0.000 -0.000 -5.683) 5.683 2.671 ( 0.000 -0.000 5.683) 5.683 2.801 ( -0.000 0.000 -3.072) 3.072 2.801 ( -0.000 0.000 3.072) 3.072 2.839 ( 0.000 -0.000 -3.865) 3.865 2.839 ( 0.000 -0.000 3.865) 3.865 3.603 ( 0.000 -0.000 -6.031) 6.031 3.603 ( 0.000 -0.000 6.031) 6.031 3.844 ( 0.000 -0.000 -0.984) 0.984 3.844 ( 0.000 -0.000 0.984) 0.984 6.744 ( 0.000 -0.000 -6.467) 6.467 6.744 ( 0.000 -0.000 6.467) 6.467 6.857 ( 0.000 -0.000 -4.222) 4.222 6.857 ( 0.000 -0.000 4.222) 4.222 =================== 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 3/11520 10.0 29.575 30.030 33.020 0.000 0.000 -0.000 3/11520 20.0 7.196 7.867 7.768 0.000 0.000 -0.000 3/11520 30.0 3.660 4.000 3.811 0.000 0.000 -0.000 3/11520 40.0 2.452 2.634 2.488 0.000 0.000 -0.000 3/11520 50.0 1.865 1.968 1.857 0.000 0.000 -0.000 3/11520 60.0 1.519 1.577 1.491 0.000 0.000 -0.000 3/11520 70.0 1.288 1.319 1.252 0.000 0.000 -0.000 3/11520 80.0 1.122 1.137 1.082 0.000 0.000 -0.000 3/11520 90.0 0.996 1.000 0.955 0.000 0.000 -0.000 3/11520 100.0 0.897 0.893 0.856 0.000 0.000 -0.000 3/11520 110.0 0.817 0.808 0.777 0.000 0.000 -0.000 3/11520 120.0 0.750 0.738 0.712 0.000 0.000 -0.000 3/11520 130.0 0.694 0.679 0.657 0.000 0.000 -0.000 3/11520 140.0 0.646 0.629 0.611 0.000 0.000 -0.000 3/11520 150.0 0.604 0.587 0.570 0.000 0.000 -0.000 3/11520 160.0 0.568 0.549 0.535 0.000 0.000 -0.000 3/11520 170.0 0.536 0.516 0.504 0.000 0.000 -0.000 3/11520 180.0 0.507 0.487 0.477 0.000 0.000 -0.000 3/11520 190.0 0.481 0.462 0.452 0.000 0.000 -0.000 3/11520 200.0 0.458 0.438 0.430 0.000 0.000 -0.000 3/11520 210.0 0.437 0.417 0.410 0.000 0.000 -0.000 3/11520 220.0 0.418 0.398 0.392 0.000 0.000 -0.000 3/11520 230.0 0.400 0.381 0.375 0.000 0.000 -0.000 3/11520 240.0 0.384 0.365 0.360 0.000 0.000 -0.000 3/11520 250.0 0.369 0.350 0.346 0.000 0.000 -0.000 3/11520 260.0 0.356 0.337 0.333 0.000 0.000 -0.000 3/11520 270.0 0.343 0.324 0.321 0.000 0.000 -0.000 3/11520 280.0 0.331 0.313 0.310 0.000 0.000 -0.000 3/11520 290.0 0.320 0.302 0.299 0.000 0.000 -0.000 3/11520 300.0 0.310 0.292 0.290 0.000 0.000 -0.000 3/11520 310.0 0.300 0.282 0.280 0.000 0.000 -0.000 3/11520 320.0 0.291 0.274 0.272 0.000 0.000 -0.000 3/11520 330.0 0.282 0.265 0.264 0.000 0.000 -0.000 3/11520 340.0 0.274 0.258 0.256 0.000 0.000 -0.000 3/11520 350.0 0.266 0.250 0.249 0.000 0.000 -0.000 3/11520 360.0 0.259 0.243 0.242 0.000 0.000 -0.000 3/11520 370.0 0.252 0.237 0.236 0.000 0.000 -0.000 3/11520 380.0 0.246 0.231 0.230 0.000 0.000 -0.000 3/11520 390.0 0.240 0.225 0.224 0.000 0.000 -0.000 3/11520 400.0 0.234 0.219 0.219 0.000 0.000 -0.000 3/11520 410.0 0.228 0.214 0.213 0.000 0.000 -0.000 3/11520 420.0 0.223 0.209 0.208 0.000 0.000 -0.000 3/11520 430.0 0.218 0.204 0.204 0.000 0.000 -0.000 3/11520 440.0 0.213 0.199 0.199 0.000 0.000 -0.000 3/11520 450.0 0.209 0.195 0.195 0.000 0.000 -0.000 3/11520 460.0 0.204 0.191 0.191 0.000 0.000 -0.000 3/11520 470.0 0.200 0.187 0.187 0.000 0.000 -0.000 3/11520 480.0 0.196 0.183 0.183 0.000 0.000 -0.000 3/11520 490.0 0.192 0.179 0.179 0.000 0.000 -0.000 3/11520 500.0 0.188 0.175 0.176 0.000 0.000 -0.000 3/11520 510.0 0.185 0.172 0.172 0.000 0.000 -0.000 3/11520 520.0 0.181 0.169 0.169 0.000 0.000 -0.000 3/11520 530.0 0.178 0.165 0.166 0.000 0.000 -0.000 3/11520 540.0 0.175 0.162 0.163 0.000 0.000 -0.000 3/11520 550.0 0.171 0.159 0.160 0.000 0.000 -0.000 3/11520 560.0 0.168 0.157 0.157 0.000 0.000 -0.000 3/11520 570.0 0.165 0.154 0.155 0.000 0.000 -0.000 3/11520 580.0 0.163 0.151 0.152 0.000 0.000 -0.000 3/11520 590.0 0.160 0.149 0.149 0.000 0.000 -0.000 3/11520 600.0 0.157 0.146 0.147 0.000 0.000 -0.000 3/11520 610.0 0.155 0.144 0.145 0.000 0.000 -0.000 3/11520 620.0 0.152 0.142 0.142 0.000 0.000 -0.000 3/11520 630.0 0.150 0.139 0.140 0.000 0.000 -0.000 3/11520 640.0 0.148 0.137 0.138 0.000 0.000 -0.000 3/11520 650.0 0.145 0.135 0.136 0.000 0.000 -0.000 3/11520 660.0 0.143 0.133 0.134 0.000 0.000 -0.000 3/11520 670.0 0.141 0.131 0.132 0.000 0.000 -0.000 3/11520 680.0 0.139 0.129 0.130 0.000 0.000 -0.000 3/11520 690.0 0.137 0.127 0.128 0.000 0.000 -0.000 3/11520 700.0 0.135 0.125 0.126 0.000 0.000 -0.000 3/11520 710.0 0.133 0.124 0.125 0.000 0.000 -0.000 3/11520 720.0 0.132 0.122 0.123 0.000 0.000 -0.000 3/11520 730.0 0.130 0.120 0.121 0.000 0.000 -0.000 3/11520 740.0 0.128 0.119 0.120 0.000 0.000 -0.000 3/11520 750.0 0.126 0.117 0.118 0.000 0.000 -0.000 3/11520 760.0 0.125 0.116 0.116 0.000 0.000 -0.000 3/11520 770.0 0.123 0.114 0.115 0.000 0.000 -0.000 3/11520 780.0 0.122 0.113 0.114 0.000 0.000 -0.000 3/11520 790.0 0.120 0.111 0.112 0.000 0.000 -0.000 3/11520 800.0 0.119 0.110 0.111 0.000 0.000 -0.000 3/11520 810.0 0.117 0.108 0.109 0.000 0.000 -0.000 3/11520 820.0 0.116 0.107 0.108 0.000 0.000 -0.000 3/11520 830.0 0.114 0.106 0.107 0.000 0.000 -0.000 3/11520 840.0 0.113 0.105 0.106 0.000 0.000 -0.000 3/11520 850.0 0.112 0.103 0.104 0.000 0.000 -0.000 3/11520 860.0 0.110 0.102 0.103 0.000 0.000 -0.000 3/11520 870.0 0.109 0.101 0.102 0.000 0.000 -0.000 3/11520 880.0 0.108 0.100 0.101 0.000 0.000 -0.000 3/11520 890.0 0.107 0.099 0.100 0.000 0.000 -0.000 3/11520 900.0 0.106 0.098 0.099 0.000 0.000 -0.000 3/11520 910.0 0.104 0.097 0.098 0.000 0.000 -0.000 3/11520 920.0 0.103 0.096 0.096 0.000 0.000 -0.000 3/11520 930.0 0.102 0.095 0.095 0.000 0.000 -0.000 3/11520 940.0 0.101 0.094 0.094 0.000 0.000 -0.000 3/11520 950.0 0.100 0.093 0.093 0.000 0.000 -0.000 3/11520 960.0 0.099 0.092 0.093 0.000 0.000 -0.000 3/11520 970.0 0.098 0.091 0.092 0.000 0.000 -0.000 3/11520 980.0 0.097 0.090 0.091 0.000 0.000 -0.000 3/11520 990.0 0.096 0.089 0.090 0.000 0.000 -0.000 3/11520 1000.0 0.095 0.088 0.089 0.000 0.000 -0.000 3/11520 Thermal conductivity related properties were written into "kappa-m886.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:22:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|