----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:07:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.594829290000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.386803829999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.298987920000000 Atomic positions (fractional): *1 O 0.09513005790329 0.18945199796454 0.01741221868770 15.999 2 O 0.09513005790329 0.81054800203546 0.51741221868770 15.999 3 O 0.40486994209671 0.68945199796454 0.01741221868770 15.999 4 O 0.59513005790329 0.31054800203546 0.98258778131230 15.999 5 O 0.90486994209671 0.81054800203546 0.98258778131230 15.999 6 O 0.90486994209671 0.18945199796454 0.48258778131230 15.999 7 O 0.40486994209671 0.31054800203546 0.51741221868770 15.999 8 O 0.59513005790329 0.68945199796454 0.48258778131230 15.999 *9 Rb 0.34458440581594 0.11099755018108 0.89972721004252 85.468 10 Rb 0.84458440581594 0.38900244981892 0.10027278995748 85.468 11 Rb 0.34458440581594 0.88900244981892 0.39972721004252 85.468 12 Rb 0.84458440581594 0.61099755018108 0.60027278995748 85.468 13 Rb 0.65541559418406 0.88900244981892 0.10027278995748 85.468 14 Rb 0.15541559418406 0.61099755018108 0.89972721004252 85.468 15 Rb 0.15541559418406 0.38900244981892 0.39972721004252 85.468 16 Rb 0.65541559418406 0.11099755018108 0.60027278995748 85.468 *17 Cd 0.50000000000000 0.46402298534447 0.25000000000000 112.411 18 Cd 0.50000000000000 0.53597701465553 0.75000000000000 112.411 19 Cd 0.00000000000000 0.96402298534447 0.25000000000000 112.411 20 Cd 0.00000000000000 0.03597701465553 0.75000000000000 112.411 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.594829290000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.386803829999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.298987920000000 Atomic positions (fractional): *1 O 0.09513005790329 0.18945199796454 0.01741221868770 15.999 > 1 2 O 0.09513005790329 0.81054800203546 0.51741221868770 15.999 > 2 3 O 0.40486994209671 0.68945199796454 0.01741221868770 15.999 > 3 4 O 0.59513005790329 0.31054800203546 0.98258778131230 15.999 > 4 5 O 0.90486994209671 0.81054800203546 0.98258778131230 15.999 > 5 6 O 0.90486994209671 0.18945199796454 0.48258778131230 15.999 > 6 7 O 0.40486994209671 0.31054800203546 0.51741221868770 15.999 > 7 8 O 0.59513005790329 0.68945199796454 0.48258778131230 15.999 > 8 *9 Rb 0.34458440581594 0.11099755018108 0.89972721004252 85.468 > 9 10 Rb 0.84458440581594 0.38900244981892 0.10027278995748 85.468 > 10 11 Rb 0.34458440581594 0.88900244981892 0.39972721004252 85.468 > 11 12 Rb 0.84458440581594 0.61099755018108 0.60027278995748 85.468 > 12 13 Rb 0.65541559418406 0.88900244981892 0.10027278995748 85.468 > 13 14 Rb 0.15541559418406 0.61099755018108 0.89972721004252 85.468 > 14 15 Rb 0.15541559418406 0.38900244981892 0.39972721004252 85.468 > 15 16 Rb 0.65541559418406 0.11099755018108 0.60027278995748 85.468 > 16 *17 Cd 0.50000000000000 0.46402298534447 0.25000000000000 112.411 > 17 18 Cd 0.50000000000000 0.53597701465553 0.75000000000000 112.411 > 18 19 Cd 0.00000000000000 0.96402298534447 0.25000000000000 112.411 > 19 20 Cd 0.00000000000000 0.03597701465553 0.75000000000000 112.411 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.594829290000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.773607659999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.597975840000000 Atomic positions (fractional): *1 O 0.09513005790329 0.09472599898227 0.00870610934385 15.999 > 1 2 O 0.09513005790329 0.59472599898227 0.00870610934385 15.999 > 1 3 O 0.09513005790329 0.09472599898227 0.50870610934385 15.999 > 1 4 O 0.09513005790329 0.59472599898227 0.50870610934385 15.999 > 1 5 O 0.09513005790329 0.40527400101773 0.25870610934385 15.999 > 2 6 O 0.09513005790329 0.90527400101773 0.25870610934385 15.999 > 2 7 O 0.09513005790329 0.40527400101773 0.75870610934385 15.999 > 2 8 O 0.09513005790329 0.90527400101773 0.75870610934385 15.999 > 2 9 O 0.40486994209671 0.34472599898227 0.00870610934385 15.999 > 3 10 O 0.40486994209671 0.84472599898227 0.00870610934385 15.999 > 3 11 O 0.40486994209671 0.34472599898227 0.50870610934385 15.999 > 3 12 O 0.40486994209671 0.84472599898227 0.50870610934385 15.999 > 3 13 O 0.59513005790329 0.15527400101773 0.49129389065615 15.999 > 4 14 O 0.59513005790329 0.65527400101773 0.49129389065615 15.999 > 4 15 O 0.59513005790329 0.15527400101773 0.99129389065615 15.999 > 4 16 O 0.59513005790329 0.65527400101773 0.99129389065615 15.999 > 4 17 O 0.90486994209671 0.40527400101773 0.49129389065615 15.999 > 5 18 O 0.90486994209671 0.90527400101773 0.49129389065615 15.999 > 5 19 O 0.90486994209671 0.40527400101773 0.99129389065615 15.999 > 5 20 O 0.90486994209671 0.90527400101773 0.99129389065615 15.999 > 5 21 O 0.90486994209671 0.09472599898227 0.24129389065615 15.999 > 6 22 O 0.90486994209671 0.59472599898227 0.24129389065615 15.999 > 6 23 O 0.90486994209671 0.09472599898227 0.74129389065615 15.999 > 6 24 O 0.90486994209671 0.59472599898227 0.74129389065615 15.999 > 6 25 O 0.40486994209671 0.15527400101773 0.25870610934385 15.999 > 7 26 O 0.40486994209671 0.65527400101773 0.25870610934385 15.999 > 7 27 O 0.40486994209671 0.15527400101773 0.75870610934385 15.999 > 7 28 O 0.40486994209671 0.65527400101773 0.75870610934385 15.999 > 7 29 O 0.59513005790329 0.34472599898227 0.24129389065615 15.999 > 8 30 O 0.59513005790329 0.84472599898227 0.24129389065615 15.999 > 8 31 O 0.59513005790329 0.34472599898227 0.74129389065615 15.999 > 8 32 O 0.59513005790329 0.84472599898227 0.74129389065615 15.999 > 8 *33 Rb 0.34458440581594 0.05549877509054 0.44986360502126 85.468 > 9 34 Rb 0.34458440581594 0.55549877509054 0.44986360502126 85.468 > 9 35 Rb 0.34458440581594 0.05549877509054 0.94986360502126 85.468 > 9 36 Rb 0.34458440581594 0.55549877509054 0.94986360502126 85.468 > 9 37 Rb 0.84458440581594 0.19450122490946 0.05013639497874 85.468 > 10 38 Rb 0.84458440581594 0.69450122490946 0.05013639497874 85.468 > 10 39 Rb 0.84458440581594 0.19450122490946 0.55013639497874 85.468 > 10 40 Rb 0.84458440581594 0.69450122490946 0.55013639497874 85.468 > 10 41 Rb 0.34458440581594 0.44450122490946 0.19986360502126 85.468 > 11 42 Rb 0.34458440581594 0.94450122490946 0.19986360502126 85.468 > 11 43 Rb 0.34458440581594 0.44450122490946 0.69986360502126 85.468 > 11 44 Rb 0.34458440581594 0.94450122490946 0.69986360502126 85.468 > 11 45 Rb 0.84458440581594 0.30549877509054 0.30013639497874 85.468 > 12 46 Rb 0.84458440581594 0.80549877509054 0.30013639497874 85.468 > 12 47 Rb 0.84458440581594 0.30549877509054 0.80013639497874 85.468 > 12 48 Rb 0.84458440581594 0.80549877509054 0.80013639497874 85.468 > 12 49 Rb 0.65541559418406 0.44450122490946 0.05013639497874 85.468 > 13 50 Rb 0.65541559418406 0.94450122490946 0.05013639497874 85.468 > 13 51 Rb 0.65541559418406 0.44450122490946 0.55013639497874 85.468 > 13 52 Rb 0.65541559418406 0.94450122490946 0.55013639497874 85.468 > 13 53 Rb 0.15541559418406 0.30549877509054 0.44986360502126 85.468 > 14 54 Rb 0.15541559418406 0.80549877509054 0.44986360502126 85.468 > 14 55 Rb 0.15541559418406 0.30549877509054 0.94986360502126 85.468 > 14 56 Rb 0.15541559418406 0.80549877509054 0.94986360502126 85.468 > 14 57 Rb 0.15541559418406 0.19450122490946 0.19986360502126 85.468 > 15 58 Rb 0.15541559418406 0.69450122490946 0.19986360502126 85.468 > 15 59 Rb 0.15541559418406 0.19450122490946 0.69986360502126 85.468 > 15 60 Rb 0.15541559418406 0.69450122490946 0.69986360502126 85.468 > 15 61 Rb 0.65541559418406 0.05549877509054 0.30013639497874 85.468 > 16 62 Rb 0.65541559418406 0.55549877509054 0.30013639497874 85.468 > 16 63 Rb 0.65541559418406 0.05549877509054 0.80013639497874 85.468 > 16 64 Rb 0.65541559418406 0.55549877509054 0.80013639497874 85.468 > 16 *65 Cd 0.50000000000000 0.23201149267223 0.12500000000000 112.411 > 17 66 Cd 0.50000000000000 0.73201149267223 0.12500000000000 112.411 > 17 67 Cd 0.50000000000000 0.23201149267223 0.62500000000000 112.411 > 17 68 Cd 0.50000000000000 0.73201149267223 0.62500000000000 112.411 > 17 69 Cd 0.50000000000000 0.26798850732777 0.37500000000000 112.411 > 18 70 Cd 0.50000000000000 0.76798850732777 0.37500000000000 112.411 > 18 71 Cd 0.50000000000000 0.26798850732777 0.87500000000000 112.411 > 18 72 Cd 0.50000000000000 0.76798850732777 0.87500000000000 112.411 > 18 73 Cd 0.00000000000000 0.48201149267223 0.12500000000000 112.411 > 19 74 Cd 0.00000000000000 0.98201149267223 0.12500000000000 112.411 > 19 75 Cd 0.00000000000000 0.48201149267223 0.62500000000000 112.411 > 19 76 Cd 0.00000000000000 0.98201149267223 0.62500000000000 112.411 > 19 77 Cd 0.00000000000000 0.01798850732777 0.37500000000000 112.411 > 20 78 Cd 0.00000000000000 0.51798850732777 0.37500000000000 112.411 > 20 79 Cd 0.00000000000000 0.01798850732777 0.87500000000000 112.411 > 20 80 Cd 0.00000000000000 0.51798850732777 0.87500000000000 112.411 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6758494 0.0000000 0.0000000 0.0000000 3.8242040 0.0000000 0.0000000 0.0000000 4.3032342 -------------------------- Born effective charges -------------------------- 1 O -1.9014503 -0.3487017 -0.0403007 -0.3788324 -1.9815720 -0.1879832 0.0334602 0.0827594 -2.3416260 2 O -1.9014503 0.3487017 -0.0403007 0.3788324 -1.9815720 0.1879832 0.0334602 -0.0827594 -2.3416260 3 O -1.9014503 0.3487017 0.0403007 0.3788324 -1.9815720 -0.1879832 -0.0334602 0.0827594 -2.3416260 4 O -1.9014503 0.3487017 0.0403007 0.3788324 -1.9815720 -0.1879832 -0.0334602 0.0827594 -2.3416260 5 O -1.9014503 -0.3487017 -0.0403007 -0.3788324 -1.9815720 -0.1879832 0.0334602 0.0827594 -2.3416260 6 O -1.9014503 0.3487017 -0.0403007 0.3788324 -1.9815720 0.1879832 0.0334602 -0.0827594 -2.3416260 7 O -1.9014503 -0.3487017 0.0403007 -0.3788324 -1.9815720 0.1879832 -0.0334602 -0.0827594 -2.3416260 8 O -1.9014503 -0.3487017 0.0403007 -0.3788324 -1.9815720 0.1879832 -0.0334602 -0.0827594 -2.3416260 9 Rb 1.3004156 0.0747116 -0.0617011 0.1552782 1.2342729 -0.1172387 -0.0012384 -0.0894006 1.0676565 10 Rb 1.3004156 -0.0747116 0.0617011 -0.1552782 1.2342729 -0.1172387 0.0012384 -0.0894006 1.0676565 11 Rb 1.3004156 -0.0747116 -0.0617011 -0.1552782 1.2342729 0.1172387 -0.0012384 0.0894006 1.0676565 12 Rb 1.3004156 0.0747116 0.0617011 0.1552782 1.2342729 0.1172387 0.0012384 0.0894006 1.0676565 13 Rb 1.3004156 0.0747116 -0.0617011 0.1552782 1.2342729 -0.1172387 -0.0012384 -0.0894006 1.0676565 14 Rb 1.3004156 -0.0747116 0.0617011 -0.1552782 1.2342729 -0.1172387 0.0012384 -0.0894006 1.0676565 15 Rb 1.3004156 0.0747116 0.0617011 0.1552782 1.2342729 0.1172387 0.0012384 0.0894006 1.0676565 16 Rb 1.3004156 -0.0747116 -0.0617011 -0.1552782 1.2342729 0.1172387 -0.0012384 0.0894006 1.0676565 17 Cd 1.2020694 0.0000000 -0.1493187 0.0000000 1.4945981 -0.0000000 -0.0482566 -0.0000000 2.5479390 18 Cd 1.2020694 0.0000000 -0.1493187 0.0000000 1.4945981 -0.0000000 -0.0482566 -0.0000000 2.5479390 19 Cd 1.2020694 0.0000000 0.1493187 0.0000000 1.4945981 -0.0000000 0.0482566 -0.0000000 2.5479390 20 Cd 1.2020694 0.0000000 0.1493187 0.0000000 1.4945981 -0.0000000 0.0482566 -0.0000000 2.5479390 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 962 Number of blocks in projector: 962 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: 204 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 122 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 122 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 122 Use standard eigh solver. Tree of FC basis block matrices: - (962, 939), data: False |-- (122, 119), data: True |-- (122, 119), data: True |-- (122, 119), data: True |-- (196, 192), data: True |-- (196, 192), data: True |-- (204, 198), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 320 - Time: 0.722 Solver_block: 200 / 320 - Time: 0.731 Solver_block: 300 / 320 - Time: 0.730 Solver_block: 320 / 320 - Time: 0.187 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.386 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 962 Number of blocks in projector: 962 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: 204 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 122 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 122 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 122 Use standard eigh solver. Tree of FC basis block matrices: - (962, 939), data: False |-- (122, 119), data: True |-- (122, 119), data: True |-- (122, 119), data: True |-- (196, 192), data: True |-- (196, 192), data: True |-- (204, 198), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:07:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:07:16]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.594829290000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.386803829999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.298987920000000 Atomic positions (fractional): 1 O 0.09513005790329 0.18945199796454 0.01741221868770 15.999 2 O 0.09513005790329 0.81054800203546 0.51741221868770 15.999 3 O 0.40486994209671 0.68945199796454 0.01741221868770 15.999 4 O 0.59513005790329 0.31054800203546 0.98258778131230 15.999 5 O 0.90486994209671 0.81054800203546 0.98258778131230 15.999 6 O 0.90486994209671 0.18945199796454 0.48258778131230 15.999 7 O 0.40486994209671 0.31054800203546 0.51741221868770 15.999 8 O 0.59513005790329 0.68945199796454 0.48258778131230 15.999 9 Rb 0.34458440581594 0.11099755018108 0.89972721004252 85.468 10 Rb 0.84458440581594 0.38900244981892 0.10027278995748 85.468 11 Rb 0.34458440581594 0.88900244981892 0.39972721004252 85.468 12 Rb 0.84458440581594 0.61099755018108 0.60027278995748 85.468 13 Rb 0.65541559418406 0.88900244981892 0.10027278995748 85.468 14 Rb 0.15541559418406 0.61099755018108 0.89972721004252 85.468 15 Rb 0.15541559418406 0.38900244981892 0.39972721004252 85.468 16 Rb 0.65541559418406 0.11099755018108 0.60027278995748 85.468 17 Cd 0.50000000000000 0.46402298534447 0.25000000000000 112.411 18 Cd 0.50000000000000 0.53597701465553 0.75000000000000 112.411 19 Cd 0.00000000000000 0.96402298534447 0.25000000000000 112.411 20 Cd 0.00000000000000 0.03597701465553 0.75000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.594829290000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.773607659999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.597975840000000 Atomic positions (fractional): 1 O 0.09513005790329 0.09472599898227 0.00870610934385 15.999 > 1 2 O 0.09513005790329 0.59472599898227 0.00870610934385 15.999 > 1 3 O 0.09513005790329 0.09472599898227 0.50870610934385 15.999 > 1 4 O 0.09513005790329 0.59472599898227 0.50870610934385 15.999 > 1 5 O 0.09513005790329 0.40527400101773 0.25870610934385 15.999 > 5 6 O 0.09513005790329 0.90527400101773 0.25870610934385 15.999 > 5 7 O 0.09513005790329 0.40527400101773 0.75870610934385 15.999 > 5 8 O 0.09513005790329 0.90527400101773 0.75870610934385 15.999 > 5 9 O 0.40486994209671 0.34472599898227 0.00870610934385 15.999 > 9 10 O 0.40486994209671 0.84472599898227 0.00870610934385 15.999 > 9 11 O 0.40486994209671 0.34472599898227 0.50870610934385 15.999 > 9 12 O 0.40486994209671 0.84472599898227 0.50870610934385 15.999 > 9 13 O 0.59513005790329 0.15527400101773 0.49129389065615 15.999 > 13 14 O 0.59513005790329 0.65527400101773 0.49129389065615 15.999 > 13 15 O 0.59513005790329 0.15527400101773 0.99129389065615 15.999 > 13 16 O 0.59513005790329 0.65527400101773 0.99129389065615 15.999 > 13 17 O 0.90486994209671 0.40527400101773 0.49129389065615 15.999 > 17 18 O 0.90486994209671 0.90527400101773 0.49129389065615 15.999 > 17 19 O 0.90486994209671 0.40527400101773 0.99129389065615 15.999 > 17 20 O 0.90486994209671 0.90527400101773 0.99129389065615 15.999 > 17 21 O 0.90486994209671 0.09472599898227 0.24129389065615 15.999 > 21 22 O 0.90486994209671 0.59472599898227 0.24129389065615 15.999 > 21 23 O 0.90486994209671 0.09472599898227 0.74129389065615 15.999 > 21 24 O 0.90486994209671 0.59472599898227 0.74129389065615 15.999 > 21 25 O 0.40486994209671 0.15527400101773 0.25870610934385 15.999 > 25 26 O 0.40486994209671 0.65527400101773 0.25870610934385 15.999 > 25 27 O 0.40486994209671 0.15527400101773 0.75870610934385 15.999 > 25 28 O 0.40486994209671 0.65527400101773 0.75870610934385 15.999 > 25 29 O 0.59513005790329 0.34472599898227 0.24129389065615 15.999 > 29 30 O 0.59513005790329 0.84472599898227 0.24129389065615 15.999 > 29 31 O 0.59513005790329 0.34472599898227 0.74129389065615 15.999 > 29 32 O 0.59513005790329 0.84472599898227 0.74129389065615 15.999 > 29 33 Rb 0.34458440581594 0.05549877509054 0.44986360502126 85.468 > 33 34 Rb 0.34458440581594 0.55549877509054 0.44986360502126 85.468 > 33 35 Rb 0.34458440581594 0.05549877509054 0.94986360502126 85.468 > 33 36 Rb 0.34458440581594 0.55549877509054 0.94986360502126 85.468 > 33 37 Rb 0.84458440581594 0.19450122490946 0.05013639497874 85.468 > 37 38 Rb 0.84458440581594 0.69450122490946 0.05013639497874 85.468 > 37 39 Rb 0.84458440581594 0.19450122490946 0.55013639497874 85.468 > 37 40 Rb 0.84458440581594 0.69450122490946 0.55013639497874 85.468 > 37 41 Rb 0.34458440581594 0.44450122490946 0.19986360502126 85.468 > 41 42 Rb 0.34458440581594 0.94450122490946 0.19986360502126 85.468 > 41 43 Rb 0.34458440581594 0.44450122490946 0.69986360502126 85.468 > 41 44 Rb 0.34458440581594 0.94450122490946 0.69986360502126 85.468 > 41 45 Rb 0.84458440581594 0.30549877509054 0.30013639497874 85.468 > 45 46 Rb 0.84458440581594 0.80549877509054 0.30013639497874 85.468 > 45 47 Rb 0.84458440581594 0.30549877509054 0.80013639497874 85.468 > 45 48 Rb 0.84458440581594 0.80549877509054 0.80013639497874 85.468 > 45 49 Rb 0.65541559418406 0.44450122490946 0.05013639497874 85.468 > 49 50 Rb 0.65541559418406 0.94450122490946 0.05013639497874 85.468 > 49 51 Rb 0.65541559418406 0.44450122490946 0.55013639497874 85.468 > 49 52 Rb 0.65541559418406 0.94450122490946 0.55013639497874 85.468 > 49 53 Rb 0.15541559418406 0.30549877509054 0.44986360502126 85.468 > 53 54 Rb 0.15541559418406 0.80549877509054 0.44986360502126 85.468 > 53 55 Rb 0.15541559418406 0.30549877509054 0.94986360502126 85.468 > 53 56 Rb 0.15541559418406 0.80549877509054 0.94986360502126 85.468 > 53 57 Rb 0.15541559418406 0.19450122490946 0.19986360502126 85.468 > 57 58 Rb 0.15541559418406 0.69450122490946 0.19986360502126 85.468 > 57 59 Rb 0.15541559418406 0.19450122490946 0.69986360502126 85.468 > 57 60 Rb 0.15541559418406 0.69450122490946 0.69986360502126 85.468 > 57 61 Rb 0.65541559418406 0.05549877509054 0.30013639497874 85.468 > 61 62 Rb 0.65541559418406 0.55549877509054 0.30013639497874 85.468 > 61 63 Rb 0.65541559418406 0.05549877509054 0.80013639497874 85.468 > 61 64 Rb 0.65541559418406 0.55549877509054 0.80013639497874 85.468 > 61 65 Cd 0.50000000000000 0.23201149267223 0.12500000000000 112.411 > 65 66 Cd 0.50000000000000 0.73201149267223 0.12500000000000 112.411 > 65 67 Cd 0.50000000000000 0.23201149267223 0.62500000000000 112.411 > 65 68 Cd 0.50000000000000 0.73201149267223 0.62500000000000 112.411 > 65 69 Cd 0.50000000000000 0.26798850732777 0.37500000000000 112.411 > 69 70 Cd 0.50000000000000 0.76798850732777 0.37500000000000 112.411 > 69 71 Cd 0.50000000000000 0.26798850732777 0.87500000000000 112.411 > 69 72 Cd 0.50000000000000 0.76798850732777 0.87500000000000 112.411 > 69 73 Cd 0.00000000000000 0.48201149267223 0.12500000000000 112.411 > 73 74 Cd 0.00000000000000 0.98201149267223 0.12500000000000 112.411 > 73 75 Cd 0.00000000000000 0.48201149267223 0.62500000000000 112.411 > 73 76 Cd 0.00000000000000 0.98201149267223 0.62500000000000 112.411 > 73 77 Cd 0.00000000000000 0.01798850732777 0.37500000000000 112.411 > 77 78 Cd 0.00000000000000 0.51798850732777 0.37500000000000 112.411 > 77 79 Cd 0.00000000000000 0.01798850732777 0.87500000000000 112.411 > 77 80 Cd 0.00000000000000 0.51798850732777 0.87500000000000 112.411 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6758494 0.0000000 0.0000000 0.0000000 3.8242040 0.0000000 0.0000000 0.0000000 4.3032342 -------------------------- Born effective charges -------------------------- 1 O -1.9014503 -0.3487017 -0.0403007 -0.3788324 -1.9815720 -0.1879832 0.0334602 0.0827594 -2.3416260 2 O -1.9014503 0.3487017 -0.0403007 0.3788324 -1.9815720 0.1879832 0.0334602 -0.0827594 -2.3416260 3 O -1.9014503 0.3487017 0.0403007 0.3788324 -1.9815720 -0.1879832 -0.0334602 0.0827594 -2.3416260 4 O -1.9014503 0.3487017 0.0403007 0.3788324 -1.9815720 -0.1879832 -0.0334602 0.0827594 -2.3416260 5 O -1.9014503 -0.3487017 -0.0403007 -0.3788324 -1.9815720 -0.1879832 0.0334602 0.0827594 -2.3416260 6 O -1.9014503 0.3487017 -0.0403007 0.3788324 -1.9815720 0.1879832 0.0334602 -0.0827594 -2.3416260 7 O -1.9014503 -0.3487017 0.0403007 -0.3788324 -1.9815720 0.1879832 -0.0334602 -0.0827594 -2.3416260 8 O -1.9014503 -0.3487017 0.0403007 -0.3788324 -1.9815720 0.1879832 -0.0334602 -0.0827594 -2.3416260 9 Rb 1.3004156 0.0747116 -0.0617011 0.1552782 1.2342729 -0.1172387 -0.0012384 -0.0894006 1.0676565 10 Rb 1.3004156 -0.0747116 0.0617011 -0.1552782 1.2342729 -0.1172387 0.0012384 -0.0894006 1.0676565 11 Rb 1.3004156 -0.0747116 -0.0617011 -0.1552782 1.2342729 0.1172387 -0.0012384 0.0894006 1.0676565 12 Rb 1.3004156 0.0747116 0.0617011 0.1552782 1.2342729 0.1172387 0.0012384 0.0894006 1.0676565 13 Rb 1.3004156 0.0747116 -0.0617011 0.1552782 1.2342729 -0.1172387 -0.0012384 -0.0894006 1.0676565 14 Rb 1.3004156 -0.0747116 0.0617011 -0.1552782 1.2342729 -0.1172387 0.0012384 -0.0894006 1.0676565 15 Rb 1.3004156 0.0747116 0.0617011 0.1552782 1.2342729 0.1172387 0.0012384 0.0894006 1.0676565 16 Rb 1.3004156 -0.0747116 -0.0617011 -0.1552782 1.2342729 0.1172387 -0.0012384 0.0894006 1.0676565 17 Cd 1.2020694 0.0000000 -0.1493187 0.0000000 1.4945981 -0.0000000 -0.0482566 -0.0000000 2.5479390 18 Cd 1.2020694 0.0000000 -0.1493187 0.0000000 1.4945981 -0.0000000 -0.0482566 -0.0000000 2.5479390 19 Cd 1.2020694 0.0000000 0.1493187 0.0000000 1.4945981 -0.0000000 0.0482566 -0.0000000 2.5479390 20 Cd 1.2020694 0.0000000 0.1493187 0.0000000 1.4945981 -0.0000000 0.0482566 -0.0000000 2.5479390 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000002 (yyy) -0.00000002 (yyy) -0.00000002 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:07:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:07:26]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.594829290000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.386803829999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.298987920000000 Atomic positions (fractional): 1 O 0.09513005790329 0.18945199796454 0.01741221868770 15.999 2 O 0.09513005790329 0.81054800203546 0.51741221868770 15.999 3 O 0.40486994209671 0.68945199796454 0.01741221868770 15.999 4 O 0.59513005790329 0.31054800203546 0.98258778131230 15.999 5 O 0.90486994209671 0.81054800203546 0.98258778131230 15.999 6 O 0.90486994209671 0.18945199796454 0.48258778131230 15.999 7 O 0.40486994209671 0.31054800203546 0.51741221868770 15.999 8 O 0.59513005790329 0.68945199796454 0.48258778131230 15.999 9 Rb 0.34458440581594 0.11099755018108 0.89972721004252 85.468 10 Rb 0.84458440581594 0.38900244981892 0.10027278995748 85.468 11 Rb 0.34458440581594 0.88900244981892 0.39972721004252 85.468 12 Rb 0.84458440581594 0.61099755018108 0.60027278995748 85.468 13 Rb 0.65541559418406 0.88900244981892 0.10027278995748 85.468 14 Rb 0.15541559418406 0.61099755018108 0.89972721004252 85.468 15 Rb 0.15541559418406 0.38900244981892 0.39972721004252 85.468 16 Rb 0.65541559418406 0.11099755018108 0.60027278995748 85.468 17 Cd 0.50000000000000 0.46402298534447 0.25000000000000 112.411 18 Cd 0.50000000000000 0.53597701465553 0.75000000000000 112.411 19 Cd 0.00000000000000 0.96402298534447 0.25000000000000 112.411 20 Cd 0.00000000000000 0.03597701465553 0.75000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.594829290000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.773607659999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.597975840000000 Atomic positions (fractional): 1 O 0.09513005790329 0.09472599898227 0.00870610934385 15.999 > 1 2 O 0.09513005790329 0.59472599898227 0.00870610934385 15.999 > 1 3 O 0.09513005790329 0.09472599898227 0.50870610934385 15.999 > 1 4 O 0.09513005790329 0.59472599898227 0.50870610934385 15.999 > 1 5 O 0.09513005790329 0.40527400101773 0.25870610934385 15.999 > 5 6 O 0.09513005790329 0.90527400101773 0.25870610934385 15.999 > 5 7 O 0.09513005790329 0.40527400101773 0.75870610934385 15.999 > 5 8 O 0.09513005790329 0.90527400101773 0.75870610934385 15.999 > 5 9 O 0.40486994209671 0.34472599898227 0.00870610934385 15.999 > 9 10 O 0.40486994209671 0.84472599898227 0.00870610934385 15.999 > 9 11 O 0.40486994209671 0.34472599898227 0.50870610934385 15.999 > 9 12 O 0.40486994209671 0.84472599898227 0.50870610934385 15.999 > 9 13 O 0.59513005790329 0.15527400101773 0.49129389065615 15.999 > 13 14 O 0.59513005790329 0.65527400101773 0.49129389065615 15.999 > 13 15 O 0.59513005790329 0.15527400101773 0.99129389065615 15.999 > 13 16 O 0.59513005790329 0.65527400101773 0.99129389065615 15.999 > 13 17 O 0.90486994209671 0.40527400101773 0.49129389065615 15.999 > 17 18 O 0.90486994209671 0.90527400101773 0.49129389065615 15.999 > 17 19 O 0.90486994209671 0.40527400101773 0.99129389065615 15.999 > 17 20 O 0.90486994209671 0.90527400101773 0.99129389065615 15.999 > 17 21 O 0.90486994209671 0.09472599898227 0.24129389065615 15.999 > 21 22 O 0.90486994209671 0.59472599898227 0.24129389065615 15.999 > 21 23 O 0.90486994209671 0.09472599898227 0.74129389065615 15.999 > 21 24 O 0.90486994209671 0.59472599898227 0.74129389065615 15.999 > 21 25 O 0.40486994209671 0.15527400101773 0.25870610934385 15.999 > 25 26 O 0.40486994209671 0.65527400101773 0.25870610934385 15.999 > 25 27 O 0.40486994209671 0.15527400101773 0.75870610934385 15.999 > 25 28 O 0.40486994209671 0.65527400101773 0.75870610934385 15.999 > 25 29 O 0.59513005790329 0.34472599898227 0.24129389065615 15.999 > 29 30 O 0.59513005790329 0.84472599898227 0.24129389065615 15.999 > 29 31 O 0.59513005790329 0.34472599898227 0.74129389065615 15.999 > 29 32 O 0.59513005790329 0.84472599898227 0.74129389065615 15.999 > 29 33 Rb 0.34458440581594 0.05549877509054 0.44986360502126 85.468 > 33 34 Rb 0.34458440581594 0.55549877509054 0.44986360502126 85.468 > 33 35 Rb 0.34458440581594 0.05549877509054 0.94986360502126 85.468 > 33 36 Rb 0.34458440581594 0.55549877509054 0.94986360502126 85.468 > 33 37 Rb 0.84458440581594 0.19450122490946 0.05013639497874 85.468 > 37 38 Rb 0.84458440581594 0.69450122490946 0.05013639497874 85.468 > 37 39 Rb 0.84458440581594 0.19450122490946 0.55013639497874 85.468 > 37 40 Rb 0.84458440581594 0.69450122490946 0.55013639497874 85.468 > 37 41 Rb 0.34458440581594 0.44450122490946 0.19986360502126 85.468 > 41 42 Rb 0.34458440581594 0.94450122490946 0.19986360502126 85.468 > 41 43 Rb 0.34458440581594 0.44450122490946 0.69986360502126 85.468 > 41 44 Rb 0.34458440581594 0.94450122490946 0.69986360502126 85.468 > 41 45 Rb 0.84458440581594 0.30549877509054 0.30013639497874 85.468 > 45 46 Rb 0.84458440581594 0.80549877509054 0.30013639497874 85.468 > 45 47 Rb 0.84458440581594 0.30549877509054 0.80013639497874 85.468 > 45 48 Rb 0.84458440581594 0.80549877509054 0.80013639497874 85.468 > 45 49 Rb 0.65541559418406 0.44450122490946 0.05013639497874 85.468 > 49 50 Rb 0.65541559418406 0.94450122490946 0.05013639497874 85.468 > 49 51 Rb 0.65541559418406 0.44450122490946 0.55013639497874 85.468 > 49 52 Rb 0.65541559418406 0.94450122490946 0.55013639497874 85.468 > 49 53 Rb 0.15541559418406 0.30549877509054 0.44986360502126 85.468 > 53 54 Rb 0.15541559418406 0.80549877509054 0.44986360502126 85.468 > 53 55 Rb 0.15541559418406 0.30549877509054 0.94986360502126 85.468 > 53 56 Rb 0.15541559418406 0.80549877509054 0.94986360502126 85.468 > 53 57 Rb 0.15541559418406 0.19450122490946 0.19986360502126 85.468 > 57 58 Rb 0.15541559418406 0.69450122490946 0.19986360502126 85.468 > 57 59 Rb 0.15541559418406 0.19450122490946 0.69986360502126 85.468 > 57 60 Rb 0.15541559418406 0.69450122490946 0.69986360502126 85.468 > 57 61 Rb 0.65541559418406 0.05549877509054 0.30013639497874 85.468 > 61 62 Rb 0.65541559418406 0.55549877509054 0.30013639497874 85.468 > 61 63 Rb 0.65541559418406 0.05549877509054 0.80013639497874 85.468 > 61 64 Rb 0.65541559418406 0.55549877509054 0.80013639497874 85.468 > 61 65 Cd 0.50000000000000 0.23201149267223 0.12500000000000 112.411 > 65 66 Cd 0.50000000000000 0.73201149267223 0.12500000000000 112.411 > 65 67 Cd 0.50000000000000 0.23201149267223 0.62500000000000 112.411 > 65 68 Cd 0.50000000000000 0.73201149267223 0.62500000000000 112.411 > 65 69 Cd 0.50000000000000 0.26798850732777 0.37500000000000 112.411 > 69 70 Cd 0.50000000000000 0.76798850732777 0.37500000000000 112.411 > 69 71 Cd 0.50000000000000 0.26798850732777 0.87500000000000 112.411 > 69 72 Cd 0.50000000000000 0.76798850732777 0.87500000000000 112.411 > 69 73 Cd 0.00000000000000 0.48201149267223 0.12500000000000 112.411 > 73 74 Cd 0.00000000000000 0.98201149267223 0.12500000000000 112.411 > 73 75 Cd 0.00000000000000 0.48201149267223 0.62500000000000 112.411 > 73 76 Cd 0.00000000000000 0.98201149267223 0.62500000000000 112.411 > 73 77 Cd 0.00000000000000 0.01798850732777 0.37500000000000 112.411 > 77 78 Cd 0.00000000000000 0.51798850732777 0.37500000000000 112.411 > 77 79 Cd 0.00000000000000 0.01798850732777 0.87500000000000 112.411 > 77 80 Cd 0.00000000000000 0.51798850732777 0.87500000000000 112.411 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.6758494 0.0000000 0.0000000 0.0000000 3.8242040 0.0000000 0.0000000 0.0000000 4.3032342 -------------------------- Born effective charges -------------------------- 1 O -1.9014503 -0.3487017 -0.0403007 -0.3788324 -1.9815720 -0.1879832 0.0334602 0.0827594 -2.3416260 2 O -1.9014503 0.3487017 -0.0403007 0.3788324 -1.9815720 0.1879832 0.0334602 -0.0827594 -2.3416260 3 O -1.9014503 0.3487017 0.0403007 0.3788324 -1.9815720 -0.1879832 -0.0334602 0.0827594 -2.3416260 4 O -1.9014503 0.3487017 0.0403007 0.3788324 -1.9815720 -0.1879832 -0.0334602 0.0827594 -2.3416260 5 O -1.9014503 -0.3487017 -0.0403007 -0.3788324 -1.9815720 -0.1879832 0.0334602 0.0827594 -2.3416260 6 O -1.9014503 0.3487017 -0.0403007 0.3788324 -1.9815720 0.1879832 0.0334602 -0.0827594 -2.3416260 7 O -1.9014503 -0.3487017 0.0403007 -0.3788324 -1.9815720 0.1879832 -0.0334602 -0.0827594 -2.3416260 8 O -1.9014503 -0.3487017 0.0403007 -0.3788324 -1.9815720 0.1879832 -0.0334602 -0.0827594 -2.3416260 9 Rb 1.3004156 0.0747116 -0.0617011 0.1552782 1.2342729 -0.1172387 -0.0012384 -0.0894006 1.0676565 10 Rb 1.3004156 -0.0747116 0.0617011 -0.1552782 1.2342729 -0.1172387 0.0012384 -0.0894006 1.0676565 11 Rb 1.3004156 -0.0747116 -0.0617011 -0.1552782 1.2342729 0.1172387 -0.0012384 0.0894006 1.0676565 12 Rb 1.3004156 0.0747116 0.0617011 0.1552782 1.2342729 0.1172387 0.0012384 0.0894006 1.0676565 13 Rb 1.3004156 0.0747116 -0.0617011 0.1552782 1.2342729 -0.1172387 -0.0012384 -0.0894006 1.0676565 14 Rb 1.3004156 -0.0747116 0.0617011 -0.1552782 1.2342729 -0.1172387 0.0012384 -0.0894006 1.0676565 15 Rb 1.3004156 0.0747116 0.0617011 0.1552782 1.2342729 0.1172387 0.0012384 0.0894006 1.0676565 16 Rb 1.3004156 -0.0747116 -0.0617011 -0.1552782 1.2342729 0.1172387 -0.0012384 0.0894006 1.0676565 17 Cd 1.2020694 0.0000000 -0.1493187 0.0000000 1.4945981 -0.0000000 -0.0482566 -0.0000000 2.5479390 18 Cd 1.2020694 0.0000000 -0.1493187 0.0000000 1.4945981 -0.0000000 -0.0482566 -0.0000000 2.5479390 19 Cd 1.2020694 0.0000000 0.1493187 0.0000000 1.4945981 -0.0000000 0.0482566 -0.0000000 2.5479390 20 Cd 1.2020694 0.0000000 0.1493187 0.0000000 1.4945981 -0.0000000 0.0482566 -0.0000000 2.5479390 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (yyy) -0.00000002 (yyy) -0.00000002 (yyy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- 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 ... [ 5 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.55, Number of G-points: 299, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/75) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 75 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 0.834 ( 0.000 0.000 0.000) 0.000 1.216 ( 0.000 0.000 0.000) 0.000 1.496 ( 0.000 0.000 0.000) 0.000 1.509 ( 0.000 0.000 0.000) 0.000 1.621 ( 0.000 0.000 0.000) 0.000 1.686 ( 0.000 0.000 0.000) 0.000 1.994 ( 0.000 0.000 0.000) 0.000 2.154 ( 0.000 0.000 0.000) 0.000 2.183 ( 0.000 0.000 0.000) 0.000 2.221 ( 0.000 0.000 0.000) 0.000 2.228 ( 0.000 0.000 0.000) 0.000 2.230 ( 0.000 0.000 0.000) 0.000 2.349 ( 0.000 0.000 0.000) 0.000 2.397 ( 0.000 0.000 0.000) 0.000 2.543 ( 0.000 0.000 0.000) 0.000 2.560 ( 0.000 0.000 0.000) 0.000 2.627 ( 0.000 0.000 0.000) 0.000 2.752 ( 0.000 0.000 0.000) 0.000 2.910 ( 0.000 0.000 0.000) 0.000 2.977 ( 0.000 0.000 0.000) 0.000 3.014 ( 0.000 0.000 0.000) 0.000 3.047 ( 0.000 0.000 0.000) 0.000 3.094 ( 0.000 0.000 0.000) 0.000 3.167 ( 0.000 0.000 0.000) 0.000 3.361 ( 0.000 0.000 0.000) 0.000 3.399 ( 0.000 0.000 0.000) 0.000 3.533 ( 0.000 0.000 0.000) 0.000 3.627 ( 0.000 0.000 0.000) 0.000 3.688 ( 0.000 0.000 0.000) 0.000 4.002 ( 0.000 0.000 0.000) 0.000 4.011 ( 0.000 0.000 0.000) 0.000 4.855 ( 0.000 0.000 0.000) 0.000 5.179 ( 0.000 0.000 0.000) 0.000 5.332 ( 0.000 0.000 0.000) 0.000 5.596 ( 0.000 0.000 0.000) 0.000 5.601 ( 0.000 0.000 0.000) 0.000 5.841 ( 0.000 0.000 0.000) 0.000 5.859 ( 0.000 0.000 0.000) 0.000 6.215 ( 0.000 0.000 0.000) 0.000 6.462 ( 0.000 0.000 0.000) 0.000 7.392 ( 0.000 0.000 0.000) 0.000 8.126 ( 0.000 0.000 0.000) 0.000 8.676 ( 0.000 0.000 0.000) 0.000 9.046 ( 0.000 0.000 0.000) 0.000 9.054 ( 0.000 0.000 0.000) 0.000 9.396 ( 0.000 0.000 0.000) 0.000 9.486 ( 0.000 0.000 0.000) 0.000 9.634 ( 0.000 0.000 0.000) 0.000 9.770 ( 0.000 0.000 0.000) 0.000 10.852 ( 0.000 0.000 0.000) 0.000 11.915 ( 0.000 0.000 0.000) 0.000 12.172 ( 0.000 0.000 0.000) 0.000 12.196 ( 0.000 0.000 0.000) 0.000 12.242 ( 0.000 0.000 0.000) 0.000 12.323 ( 0.000 0.000 0.000) 0.000 12.619 ( 0.000 0.000 0.000) 0.000 12.686 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/75) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.239 ( 12.565 0.000 0.000) 12.565 0.344 ( 17.900 0.000 0.000) 17.900 0.644 ( 32.814 0.000 0.000) 32.814 0.850 ( -6.612 0.000 0.000) 6.612 1.147 ( -7.292 0.000 0.000) 7.292 1.508 ( -0.777 0.000 0.000) 0.777 1.526 ( 3.123 0.000 0.000) 3.123 1.652 ( 3.048 0.000 0.000) 3.048 1.699 ( 1.836 0.000 0.000) 1.836 1.938 ( -5.029 0.000 0.000) 5.029 2.126 ( -5.315 0.000 0.000) 5.315 2.160 ( 2.576 0.000 0.000) 2.576 2.245 ( 1.745 0.000 0.000) 1.745 2.265 ( 2.608 0.000 0.000) 2.608 2.318 ( 6.543 0.000 0.000) 6.543 2.388 ( 3.340 0.000 0.000) 3.340 2.415 ( 2.076 0.000 0.000) 2.076 2.473 ( -10.099 0.000 0.000) 10.099 2.538 ( -2.369 0.000 0.000) 2.369 2.615 ( -1.220 0.000 0.000) 1.220 2.651 ( -11.514 0.000 0.000) 11.514 2.658 ( -8.802 0.000 0.000) 8.802 3.000 ( -1.213 0.000 0.000) 1.213 3.058 ( -3.128 0.000 0.000) 3.128 3.110 ( 4.353 0.000 0.000) 4.353 3.163 ( 7.868 0.000 0.000) 7.868 3.180 ( 1.200 0.000 0.000) 1.200 3.360 ( -0.424 0.000 0.000) 0.424 3.431 ( 2.873 0.000 0.000) 2.873 3.533 ( -0.114 0.000 0.000) 0.114 3.670 ( 4.225 0.000 0.000) 4.225 3.845 ( -0.331 0.000 0.000) 0.331 3.991 ( -0.919 0.000 0.000) 0.919 4.002 ( -0.900 0.000 0.000) 0.900 4.907 ( 5.125 0.000 0.000) 5.125 5.169 ( -1.160 0.000 0.000) 1.160 5.338 ( 0.765 0.000 0.000) 0.765 5.555 ( -4.577 0.000 0.000) 4.577 5.672 ( 7.584 0.000 0.000) 7.584 5.907 ( 6.689 0.000 0.000) 6.689 6.172 ( -4.599 0.000 0.000) 4.599 6.409 ( -5.463 0.000 0.000) 5.463 6.645 ( 6.217 0.000 0.000) 6.217 7.295 ( -9.644 0.000 0.000) 9.644 8.701 ( 2.655 0.000 0.000) 2.655 8.993 ( -5.022 0.000 0.000) 5.022 9.088 ( 3.370 0.000 0.000) 3.370 9.313 ( -2.507 0.000 0.000) 2.507 9.421 ( 2.119 0.000 0.000) 2.119 9.485 ( -0.121 0.000 0.000) 0.121 9.650 ( 1.614 0.000 0.000) 1.614 9.759 ( -1.148 0.000 0.000) 1.148 11.926 ( 1.167 0.000 0.000) 1.167 12.024 ( -1.207 0.000 0.000) 1.207 12.158 ( -0.471 0.000 0.000) 0.471 12.226 ( -1.542 0.000 0.000) 1.542 12.227 ( 2.274 0.000 0.000) 2.274 12.319 ( -0.516 0.000 0.000) 0.516 12.626 ( 0.696 0.000 0.000) 0.696 12.680 ( -0.632 0.000 0.000) 0.632 ======================= Grid point 2 (3/75) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( 11.973 0.000 0.000) 11.973 0.669 ( 16.358 0.000 0.000) 16.358 0.685 ( -10.384 0.000 0.000) 10.384 0.951 ( -13.102 0.000 0.000) 13.102 1.193 ( 22.991 0.000 0.000) 22.991 1.450 ( -6.251 0.000 0.000) 6.251 1.628 ( 8.624 0.000 0.000) 8.624 1.729 ( 4.950 0.000 0.000) 4.950 1.749 ( 1.227 0.000 0.000) 1.227 1.832 ( -5.778 0.000 0.000) 5.778 2.015 ( -5.135 0.000 0.000) 5.135 2.093 ( -16.185 0.000 0.000) 16.185 2.242 ( 4.771 0.000 0.000) 4.771 2.294 ( -0.251 0.000 0.000) 0.251 2.370 ( 4.037 0.000 0.000) 4.037 2.410 ( 3.190 0.000 0.000) 3.190 2.448 ( 1.141 0.000 0.000) 1.141 2.475 ( -3.872 0.000 0.000) 3.872 2.491 ( 5.393 0.000 0.000) 5.393 2.506 ( -5.007 0.000 0.000) 5.007 2.538 ( -3.731 0.000 0.000) 3.731 2.576 ( -3.213 0.000 0.000) 3.213 2.983 ( -0.202 0.000 0.000) 0.202 3.002 ( -2.260 0.000 0.000) 2.260 3.173 ( 2.195 0.000 0.000) 2.195 3.193 ( 0.016 0.000 0.000) 0.016 3.271 ( 4.160 0.000 0.000) 4.160 3.334 ( -2.408 0.000 0.000) 2.408 3.486 ( 2.615 0.000 0.000) 2.615 3.523 ( -1.180 0.000 0.000) 1.180 3.761 ( 4.571 0.000 0.000) 4.571 3.825 ( -2.083 0.000 0.000) 2.083 3.978 ( -0.277 0.000 0.000) 0.277 3.983 ( -0.815 0.000 0.000) 0.815 5.025 ( 6.566 0.000 0.000) 6.566 5.126 ( -3.720 0.000 0.000) 3.720 5.369 ( 2.801 0.000 0.000) 2.801 5.451 ( -5.611 0.000 0.000) 5.611 5.854 ( 10.745 0.000 0.000) 10.745 6.044 ( -8.789 0.000 0.000) 8.789 6.073 ( 10.191 0.000 0.000) 10.191 6.265 ( -9.443 0.000 0.000) 9.443 6.816 ( 11.624 0.000 0.000) 11.624 7.064 ( -13.740 0.000 0.000) 13.740 8.774 ( 4.963 0.000 0.000) 4.963 8.882 ( -6.167 0.000 0.000) 6.167 9.166 ( 4.558 0.000 0.000) 4.558 9.249 ( -4.055 0.000 0.000) 4.055 9.458 ( 1.598 0.000 0.000) 1.598 9.479 ( -0.620 0.000 0.000) 0.620 9.688 ( 2.219 0.000 0.000) 2.219 9.729 ( -1.975 0.000 0.000) 1.975 11.956 ( 1.894 0.000 0.000) 1.894 11.993 ( -1.918 0.000 0.000) 1.918 12.163 ( 0.989 0.000 0.000) 0.989 12.192 ( -1.881 0.000 0.000) 1.881 12.269 ( 2.070 0.000 0.000) 2.070 12.302 ( -1.335 0.000 0.000) 1.335 12.643 ( 1.082 0.000 0.000) 1.082 12.664 ( -1.043 0.000 0.000) 1.043 ======================= Grid point 5 (4/75) ======================= q-point: ( 0.00 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.364 ( 0.000 18.322 0.000) 18.322 0.376 ( 0.000 17.824 0.000) 17.824 0.651 ( 0.000 32.730 0.000) 32.730 0.929 ( 0.000 8.980 0.000) 8.980 1.231 ( 0.000 2.081 0.000) 2.081 1.330 ( 0.000 -10.564 0.000) 10.564 1.501 ( 0.000 0.504 0.000) 0.504 1.688 ( 0.000 0.117 0.000) 0.117 1.748 ( 0.000 6.159 0.000) 6.159 1.951 ( 0.000 -6.138 0.000) 6.138 2.002 ( 0.000 -10.955 0.000) 10.955 2.116 ( 0.000 -4.103 0.000) 4.103 2.165 ( 0.000 -5.411 0.000) 5.411 2.195 ( 0.000 -3.194 0.000) 3.194 2.237 ( 0.000 -1.720 0.000) 1.720 2.386 ( 0.000 -0.844 0.000) 0.844 2.448 ( 0.000 6.675 0.000) 6.675 2.497 ( 0.000 -8.297 0.000) 8.297 2.545 ( 0.000 0.122 0.000) 0.122 2.562 ( 0.000 -2.152 0.000) 2.152 2.851 ( 0.000 6.759 0.000) 6.759 2.951 ( 0.000 -0.034 0.000) 0.034 2.994 ( 0.000 7.253 0.000) 7.253 3.018 ( 0.000 -3.310 0.000) 3.310 3.094 ( 0.000 4.748 0.000) 4.748 3.157 ( 0.000 -0.977 0.000) 0.977 3.162 ( 0.000 -9.145 0.000) 9.145 3.348 ( 0.000 -4.934 0.000) 4.934 3.456 ( 0.000 4.718 0.000) 4.718 3.555 ( 0.000 2.175 0.000) 2.175 3.623 ( 0.000 -0.103 0.000) 0.103 3.710 ( 0.000 2.172 0.000) 2.172 3.967 ( 0.000 -3.553 0.000) 3.553 4.234 ( 0.000 -2.340 0.000) 2.340 4.827 ( 0.000 -2.505 0.000) 2.505 5.152 ( 0.000 -3.363 0.000) 3.363 5.333 ( 0.000 0.147 0.000) 0.147 5.437 ( 0.000 -8.931 0.000) 8.931 5.610 ( 0.000 1.341 0.000) 1.341 5.819 ( 0.000 -1.954 0.000) 1.954 6.080 ( 0.000 15.229 0.000) 15.229 6.289 ( 0.000 6.952 0.000) 6.952 7.348 ( 0.000 -1.178 0.000) 1.178 7.370 ( 0.000 -1.987 0.000) 1.987 8.138 ( 0.000 1.210 0.000) 1.210 8.673 ( 0.000 -0.248 0.000) 0.248 8.983 ( 0.000 -6.259 0.000) 6.259 9.033 ( 0.000 -2.250 0.000) 2.250 9.511 ( 0.000 10.890 0.000) 10.890 9.667 ( 0.000 3.266 0.000) 3.266 9.818 ( 0.000 4.747 0.000) 4.747 10.810 ( 0.000 -3.912 0.000) 3.912 11.266 ( 0.000 -5.699 0.000) 5.699 11.555 ( 0.000 -23.387 0.000) 23.387 12.207 ( 0.000 1.283 0.000) 1.283 12.293 ( 0.000 4.904 0.000) 4.904 12.441 ( 0.000 14.642 0.000) 14.642 12.617 ( 0.000 -0.149 0.000) 0.149 12.638 ( 0.000 0.471 0.000) 0.471 12.694 ( 0.000 0.668 0.000) 0.668 ======================= Grid point 6 (5/75) ======================= q-point: ( 0.20 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( 9.800 11.875 0.000) 15.396 0.449 ( 6.956 15.335 0.000) 16.839 0.910 ( -2.024 8.456 0.000) 8.695 0.934 ( 20.453 21.282 0.000) 29.517 1.148 ( -8.218 0.705 0.000) 8.249 1.358 ( 2.469 -9.431 0.000) 9.749 1.519 ( 2.701 0.170 0.000) 2.706 1.673 ( -1.186 -0.057 0.000) 1.188 1.783 ( 3.406 5.685 0.000) 6.627 1.889 ( -5.275 -5.647 0.000) 7.728 2.034 ( 3.080 -9.030 0.000) 9.541 2.086 ( -3.056 -2.943 0.000) 4.243 2.205 ( 3.141 -4.415 0.000) 5.419 2.222 ( 2.301 -3.767 0.000) 4.414 2.299 ( 5.807 -3.143 0.000) 6.604 2.399 ( 1.366 -0.774 0.000) 1.570 2.448 ( -4.798 -9.592 0.000) 10.725 2.469 ( 1.859 5.525 0.000) 5.829 2.511 ( -5.156 2.485 0.000) 5.723 2.549 ( -1.415 -1.509 0.000) 2.069 2.701 ( -14.069 5.161 0.000) 14.986 2.732 ( -8.465 3.364 0.000) 9.109 3.028 ( -1.257 2.179 0.000) 2.515 3.058 ( -3.995 -2.380 0.000) 4.650 3.096 ( 3.774 -1.164 0.000) 3.950 3.174 ( 2.197 -0.257 0.000) 2.212 3.191 ( 5.207 2.073 0.000) 5.605 3.353 ( 0.230 -4.033 0.000) 4.040 3.458 ( 0.339 3.550 0.000) 3.567 3.537 ( -1.319 0.100 0.000) 1.323 3.686 ( 5.251 2.002 0.000) 5.620 3.791 ( 4.307 -0.577 0.000) 4.345 3.961 ( -0.348 -3.123 0.000) 3.142 4.109 ( -7.522 3.146 0.000) 8.153 4.876 ( 4.846 -2.772 0.000) 5.583 5.143 ( -1.522 -3.343 0.000) 3.674 5.338 ( 0.577 0.032 0.000) 0.577 5.454 ( -0.838 -7.846 0.000) 7.891 5.714 ( 9.486 2.604 0.000) 9.837 5.886 ( 6.718 -1.818 0.000) 6.960 6.193 ( 6.557 1.664 0.000) 6.765 6.248 ( -4.348 7.131 0.000) 8.352 7.040 ( -14.610 14.390 0.000) 20.507 7.285 ( -8.477 -1.009 0.000) 8.537 8.564 ( 23.511 -22.386 0.000) 32.464 8.698 ( 2.842 -0.628 0.000) 2.911 8.976 ( -3.733 -2.435 0.000) 4.457 8.995 ( -0.759 -7.556 0.000) 7.594 9.537 ( 2.410 10.087 0.000) 10.370 9.658 ( -0.922 3.431 0.000) 3.552 9.820 ( 0.382 6.013 0.000) 6.025 10.288 ( -26.673 23.620 0.000) 35.628 11.506 ( 7.764 -22.751 0.000) 24.039 11.560 ( 0.499 -23.238 0.000) 23.243 12.221 ( 1.484 1.254 0.000) 1.943 12.317 ( 0.862 2.163 0.000) 2.328 12.450 ( 0.885 14.409 0.000) 14.436 12.572 ( -3.925 8.550 0.000) 9.408 12.639 ( 1.067 1.398 0.000) 1.759 12.690 ( -0.354 1.033 0.000) 1.092 ======================= Grid point 7 (6/75) ======================= q-point: ( 0.40 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( 9.428 11.856 0.000) 15.147 0.674 ( 14.614 3.114 0.000) 14.942 0.786 ( -8.637 9.345 0.000) 12.726 0.942 ( -13.096 0.405 0.000) 13.102 1.300 ( 12.606 7.148 0.000) 14.491 1.395 ( 0.183 -5.309 0.000) 5.312 1.629 ( 8.181 0.531 0.000) 8.198 1.664 ( 0.687 -2.410 0.000) 2.506 1.806 ( -0.500 -1.062 0.000) 1.174 1.858 ( 3.176 5.863 0.000) 6.668 2.009 ( -4.356 -0.004 0.000) 4.356 2.043 ( -6.324 -3.324 0.000) 7.144 2.257 ( 1.919 -3.562 0.000) 4.046 2.265 ( 1.862 -5.928 0.000) 6.213 2.311 ( -6.645 2.990 0.000) 7.286 2.344 ( -5.297 -9.154 0.000) 10.576 2.421 ( 5.866 -0.746 0.000) 5.913 2.450 ( 3.352 -2.946 0.000) 4.463 2.498 ( 0.125 -0.051 0.000) 0.135 2.506 ( -3.046 2.048 0.000) 3.670 2.573 ( -1.967 2.754 0.000) 3.384 2.594 ( -5.392 0.333 0.000) 5.403 3.005 ( -0.804 1.528 0.000) 1.727 3.007 ( -1.198 0.314 0.000) 1.239 3.164 ( 2.560 -0.534 0.000) 2.615 3.191 ( -0.269 0.073 0.000) 0.279 3.278 ( 3.966 0.044 0.000) 3.966 3.339 ( -2.129 -1.296 0.000) 2.493 3.475 ( 1.572 -0.169 0.000) 1.581 3.509 ( -1.716 -1.194 0.000) 2.090 3.782 ( 4.170 2.414 0.000) 4.818 3.827 ( -0.387 1.075 0.000) 1.143 3.965 ( 1.036 -1.718 0.000) 2.006 4.007 ( -3.566 0.822 0.000) 3.660 4.988 ( 6.310 -3.439 0.000) 7.186 5.090 ( -4.143 -3.700 0.000) 5.555 5.360 ( 1.868 -0.671 0.000) 1.985 5.409 ( -3.111 -3.171 0.000) 4.443 5.921 ( 11.458 5.279 0.000) 12.616 6.044 ( 7.981 -1.748 0.000) 8.171 6.129 ( -7.033 7.316 0.000) 10.148 6.210 ( -4.957 -1.554 0.000) 5.195 6.938 ( 3.083 8.521 0.000) 9.061 7.089 ( -10.906 2.016 0.000) 11.091 8.765 ( 4.945 -1.176 0.000) 5.083 8.871 ( -6.059 -1.188 0.000) 6.174 8.873 ( 9.650 -19.869 0.000) 22.089 8.979 ( -2.403 -13.396 0.000) 13.610 9.587 ( 2.625 7.934 0.000) 8.357 9.631 ( -1.944 4.888 0.000) 5.260 9.846 ( 2.847 10.805 0.000) 11.173 9.958 ( -10.141 19.266 0.000) 21.772 11.571 ( 0.530 -23.005 0.000) 23.012 11.571 ( 0.859 -23.116 0.000) 23.132 12.260 ( 2.459 0.969 0.000) 2.643 12.305 ( -1.910 0.613 0.000) 2.006 12.473 ( 1.553 13.968 0.000) 14.054 12.510 ( -2.516 13.154 0.000) 13.392 12.662 ( 1.147 2.245 0.000) 2.521 12.680 ( -0.742 1.837 0.000) 1.981 ======================= Grid point 10 (7/75) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 0.000 7.997 0.000) 7.997 0.709 ( 0.000 16.512 0.000) 16.512 1.147 ( 0.000 12.144 0.000) 12.144 1.223 ( 0.000 2.521 0.000) 2.521 1.266 ( 0.000 29.222 0.000) 29.222 1.326 ( 0.000 7.975 0.000) 7.975 1.520 ( 0.000 2.084 0.000) 2.084 1.684 ( 0.000 -0.726 0.000) 0.726 1.743 ( 0.000 -13.118 0.000) 13.118 1.766 ( 0.000 -9.114 0.000) 9.114 1.839 ( 0.000 -0.130 0.000) 0.130 2.066 ( 0.000 -4.695 0.000) 4.695 2.070 ( 0.000 -2.197 0.000) 2.197 2.124 ( 0.000 -3.203 0.000) 3.203 2.162 ( 0.000 -5.310 0.000) 5.310 2.311 ( 0.000 -9.135 0.000) 9.135 2.359 ( 0.000 -2.081 0.000) 2.081 2.492 ( 0.000 -6.078 0.000) 6.078 2.548 ( 0.000 0.015 0.000) 0.015 2.552 ( 0.000 2.099 0.000) 2.099 2.887 ( 0.000 -8.573 0.000) 8.573 2.954 ( 0.000 -0.981 0.000) 0.981 2.961 ( 0.000 3.661 0.000) 3.661 3.034 ( 0.000 -3.350 0.000) 3.350 3.125 ( 0.000 -0.042 0.000) 0.042 3.145 ( 0.000 5.011 0.000) 5.011 3.162 ( 0.000 1.691 0.000) 1.691 3.247 ( 0.000 -3.684 0.000) 3.684 3.531 ( 0.000 3.044 0.000) 3.044 3.614 ( 0.000 3.664 0.000) 3.664 3.636 ( 0.000 1.362 0.000) 1.362 3.759 ( 0.000 2.291 0.000) 2.291 3.875 ( 0.000 -4.829 0.000) 4.829 4.167 ( 0.000 -4.415 0.000) 4.415 4.776 ( 0.000 -2.189 0.000) 2.189 5.034 ( 0.000 -7.759 0.000) 7.759 5.339 ( 0.000 0.470 0.000) 0.470 5.343 ( 0.000 -1.309 0.000) 1.309 5.644 ( 0.000 2.000 0.000) 2.000 5.779 ( 0.000 -1.898 0.000) 1.898 6.363 ( 0.000 12.991 0.000) 12.991 6.454 ( 0.000 9.003 0.000) 9.003 7.318 ( 0.000 -1.726 0.000) 1.726 7.325 ( 0.000 -2.407 0.000) 2.407 8.173 ( 0.000 2.401 0.000) 2.401 8.673 ( 0.000 0.535 0.000) 0.535 8.806 ( 0.000 -11.397 0.000) 11.397 8.969 ( 0.000 -4.145 0.000) 4.145 9.753 ( 0.000 5.246 0.000) 5.246 9.764 ( 0.000 12.735 0.000) 12.735 9.951 ( 0.000 9.261 0.000) 9.261 10.724 ( 0.000 -4.178 0.000) 4.178 11.104 ( 0.000 -10.767 0.000) 10.767 11.129 ( 0.000 -18.943 0.000) 18.943 12.252 ( 0.000 3.494 0.000) 3.494 12.415 ( 0.000 7.055 0.000) 7.055 12.605 ( 0.000 -1.450 0.000) 1.450 12.652 ( 0.000 1.050 0.000) 1.050 12.652 ( 0.000 6.774 0.000) 6.774 12.708 ( 0.000 0.627 0.000) 0.627 ======================= Grid point 11 (8/75) ======================= q-point: ( 0.20 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( 5.456 7.798 0.000) 9.518 0.723 ( 2.635 16.196 0.000) 16.409 1.112 ( -3.977 11.343 0.000) 12.020 1.187 ( -6.179 4.147 0.000) 7.442 1.283 ( -0.777 4.432 0.000) 4.500 1.354 ( 5.064 16.378 0.000) 17.143 1.555 ( 4.589 4.693 0.000) 6.564 1.657 ( -1.817 -1.521 0.000) 2.370 1.736 ( 1.107 -6.799 0.000) 6.889 1.822 ( 4.499 -6.245 0.000) 7.697 1.890 ( 4.362 -1.012 0.000) 4.477 2.026 ( -1.553 -3.269 0.000) 3.619 2.130 ( 3.468 -4.457 0.000) 5.648 2.144 ( 1.604 -3.063 0.000) 3.458 2.198 ( 3.811 -6.489 0.000) 7.526 2.260 ( -4.813 -7.568 0.000) 8.969 2.373 ( 1.585 -2.110 0.000) 2.639 2.458 ( -2.734 -6.957 0.000) 7.475 2.547 ( -0.436 1.205 0.000) 1.281 2.573 ( 1.186 1.536 0.000) 1.941 2.740 ( -9.323 -1.130 0.000) 9.391 2.821 ( -12.621 5.490 0.000) 13.763 3.000 ( -0.177 -2.860 0.000) 2.865 3.058 ( -3.252 0.663 0.000) 3.319 3.082 ( 4.997 -0.261 0.000) 5.004 3.162 ( 3.135 -1.246 0.000) 3.373 3.227 ( 1.759 1.340 0.000) 2.211 3.257 ( 0.922 -3.759 0.000) 3.871 3.514 ( -1.375 2.063 0.000) 2.479 3.537 ( -3.321 0.136 0.000) 3.324 3.754 ( 6.775 4.582 0.000) 8.179 3.811 ( 3.847 1.510 0.000) 4.133 3.875 ( 0.233 -5.051 0.000) 5.057 4.102 ( -5.744 -2.799 0.000) 6.389 4.818 ( 4.080 -2.654 0.000) 4.867 5.029 ( -0.893 -7.323 0.000) 7.378 5.342 ( 0.323 0.389 0.000) 0.506 5.357 ( 0.984 -1.898 0.000) 2.138 5.760 ( 11.137 2.168 0.000) 11.346 5.853 ( 7.360 -1.330 0.000) 7.480 6.348 ( -2.025 10.226 0.000) 10.425 6.415 ( -4.264 8.914 0.000) 9.881 7.190 ( -9.698 3.135 0.000) 10.192 7.259 ( -6.449 -1.559 0.000) 6.635 8.329 ( 12.912 -5.114 0.000) 13.888 8.693 ( 2.073 0.131 0.000) 2.077 8.789 ( -2.084 -11.962 0.000) 12.142 8.929 ( -3.904 -3.409 0.000) 5.183 9.748 ( -0.493 5.455 0.000) 5.478 9.755 ( -0.811 10.871 0.000) 10.901 9.977 ( 2.828 9.577 0.000) 9.986 10.509 ( -16.423 3.026 0.000) 16.699 11.147 ( 1.709 -17.821 0.000) 17.903 11.176 ( 3.757 -12.991 0.000) 13.523 12.264 ( 1.162 3.285 0.000) 3.484 12.382 ( -2.493 4.392 0.000) 5.050 12.627 ( 0.173 -0.537 0.000) 0.564 12.638 ( -1.013 4.245 0.000) 4.364 12.686 ( 3.840 2.649 0.000) 4.665 12.728 ( 1.564 3.075 0.000) 3.450 ======================= Grid point 12 (9/75) ======================= q-point: ( 0.40 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 7.997 11.289 0.000) 13.834 0.831 ( 7.985 7.571 0.000) 11.004 0.996 ( -7.692 10.300 0.000) 12.856 1.016 ( -10.098 8.052 0.000) 12.915 1.316 ( 3.048 0.328 0.000) 3.066 1.372 ( -2.092 1.589 0.000) 2.627 1.609 ( 0.624 -2.704 0.000) 2.775 1.626 ( -1.372 -1.731 0.000) 2.209 1.877 ( 9.862 4.558 0.000) 10.864 1.913 ( 4.356 -5.050 0.000) 6.669 1.958 ( 2.338 -1.970 0.000) 3.057 2.000 ( -1.726 -1.185 0.000) 2.093 2.166 ( 0.251 -2.298 0.000) 2.312 2.171 ( -2.188 -4.897 0.000) 5.364 2.208 ( 5.294 -1.007 0.000) 5.389 2.287 ( 4.299 -7.449 0.000) 8.601 2.398 ( -3.672 -8.477 0.000) 9.238 2.408 ( -2.331 -0.221 0.000) 2.342 2.463 ( -5.588 5.684 0.000) 7.970 2.538 ( -5.847 -0.602 0.000) 5.877 2.630 ( -1.173 3.370 0.000) 3.568 2.636 ( -2.717 3.471 0.000) 4.408 2.999 ( 0.347 -1.391 0.000) 1.434 3.016 ( -1.507 -0.575 0.000) 1.614 3.166 ( 3.533 0.325 0.000) 3.548 3.206 ( -0.058 1.156 0.000) 1.157 3.247 ( 1.609 -3.169 0.000) 3.554 3.269 ( -0.071 -4.025 0.000) 4.026 3.489 ( -0.976 0.807 0.000) 1.266 3.492 ( -1.402 -0.404 0.000) 1.459 3.843 ( 2.170 2.338 0.000) 3.190 3.858 ( 0.706 0.859 0.000) 1.112 3.909 ( 3.782 -2.592 0.000) 4.585 3.993 ( -5.123 -1.399 0.000) 5.311 4.910 ( 5.058 -3.983 0.000) 6.438 4.991 ( -3.240 -5.760 0.000) 6.609 5.352 ( 0.725 -0.026 0.000) 0.725 5.364 ( -0.300 -1.150 0.000) 1.189 5.999 ( 11.843 2.511 0.000) 12.107 6.022 ( 8.803 -0.204 0.000) 8.805 6.271 ( -5.574 6.577 0.000) 8.622 6.295 ( -7.776 8.475 0.000) 11.502 7.067 ( -1.856 4.342 0.000) 4.722 7.122 ( -6.572 1.078 0.000) 6.660 8.561 ( 10.607 -11.334 0.000) 15.523 8.716 ( -5.850 -12.636 0.000) 13.924 8.751 ( 4.068 -0.917 0.000) 4.170 8.840 ( -5.048 -2.136 0.000) 5.482 9.739 ( -0.312 6.250 0.000) 6.258 9.741 ( -0.536 8.013 0.000) 8.031 10.062 ( 6.440 9.564 0.000) 11.530 10.232 ( -11.893 8.263 0.000) 14.482 11.184 ( 1.924 -15.628 0.000) 15.746 11.207 ( -0.182 -14.028 0.000) 14.029 12.294 ( 1.999 2.835 0.000) 3.469 12.336 ( -2.349 2.791 0.000) 3.648 12.623 ( -0.251 0.739 0.000) 0.780 12.624 ( -0.400 2.118 0.000) 2.155 12.743 ( 1.719 4.379 0.000) 4.704 12.751 ( 0.661 4.673 0.000) 4.719 ======================= Grid point 15 (10/75) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 0.000 6.421 0.000) 6.421 0.977 ( 0.000 8.641 0.000) 8.641 1.330 ( 0.000 2.850 0.000) 2.850 1.411 ( 0.000 12.219 0.000) 12.219 1.523 ( 0.000 2.213 0.000) 2.213 1.524 ( 0.000 10.058 0.000) 10.058 1.549 ( 0.000 -1.043 0.000) 1.043 1.590 ( 0.000 -6.894 0.000) 6.894 1.665 ( 0.000 0.247 0.000) 0.247 1.828 ( 0.000 -1.709 0.000) 1.709 1.830 ( 0.000 21.324 0.000) 21.324 1.965 ( 0.000 -8.356 0.000) 8.356 1.984 ( 0.000 -1.639 0.000) 1.639 2.053 ( 0.000 -4.851 0.000) 4.851 2.100 ( 0.000 1.252 0.000) 1.252 2.192 ( 0.000 -4.401 0.000) 4.401 2.310 ( 0.000 -2.570 0.000) 2.570 2.326 ( 0.000 -8.699 0.000) 8.699 2.444 ( 0.000 -11.460 0.000) 11.460 2.522 ( 0.000 -3.968 0.000) 3.968 2.808 ( 0.000 -0.313 0.000) 0.313 2.886 ( 0.000 -5.329 0.000) 5.329 2.998 ( 0.000 1.261 0.000) 1.261 3.013 ( 0.000 1.447 0.000) 1.447 3.086 ( 0.000 -2.520 0.000) 2.520 3.152 ( 0.000 -2.576 0.000) 2.576 3.235 ( 0.000 1.538 0.000) 1.538 3.239 ( 0.000 3.001 0.000) 3.001 3.579 ( 0.000 2.030 0.000) 2.030 3.647 ( 0.000 -1.020 0.000) 1.020 3.692 ( 0.000 4.030 0.000) 4.030 3.784 ( 0.000 0.071 0.000) 0.071 3.841 ( 0.000 2.525 0.000) 2.525 4.064 ( 0.000 -5.968 0.000) 5.968 4.755 ( 0.000 0.260 0.000) 0.260 4.890 ( 0.000 -6.450 0.000) 6.450 5.343 ( 0.000 0.615 0.000) 0.615 5.349 ( 0.000 0.445 0.000) 0.445 5.683 ( 0.000 1.947 0.000) 1.947 5.747 ( 0.000 -1.449 0.000) 1.449 6.570 ( 0.000 7.826 0.000) 7.826 6.607 ( 0.000 5.790 0.000) 5.790 7.285 ( 0.000 -1.446 0.000) 1.446 7.286 ( 0.000 -1.318 0.000) 1.318 8.236 ( 0.000 4.295 0.000) 4.295 8.565 ( 0.000 -12.343 0.000) 12.343 8.703 ( 0.000 2.689 0.000) 2.689 8.876 ( 0.000 -5.129 0.000) 5.129 9.858 ( 0.000 5.007 0.000) 5.007 9.923 ( 0.000 3.516 0.000) 3.516 10.212 ( 0.000 16.396 0.000) 16.396 10.668 ( 0.000 -1.144 0.000) 1.144 10.836 ( 0.000 -10.959 0.000) 10.959 10.853 ( 0.000 -14.605 0.000) 14.605 12.343 ( 0.000 5.562 0.000) 5.562 12.553 ( 0.000 -3.870 0.000) 3.870 12.553 ( 0.000 6.723 0.000) 6.723 12.678 ( 0.000 1.447 0.000) 1.447 12.714 ( 0.000 -0.097 0.000) 0.097 12.714 ( 0.000 -0.050 0.000) 0.050 ======================= Grid point 16 (11/75) ======================= q-point: ( 0.20 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 3.453 4.445 0.000) 5.628 0.985 ( 0.742 7.442 0.000) 7.479 1.273 ( -5.429 4.025 0.000) 6.758 1.363 ( -5.490 11.161 0.000) 12.438 1.466 ( -2.551 11.584 0.000) 11.862 1.513 ( -1.695 6.601 0.000) 6.815 1.542 ( 0.486 -1.838 0.000) 1.901 1.616 ( 0.166 -2.970 0.000) 2.975 1.662 ( 1.530 -6.409 0.000) 6.589 1.830 ( -1.324 0.277 0.000) 1.352 1.884 ( 3.741 -1.509 0.000) 4.034 1.967 ( -0.512 -3.239 0.000) 3.280 2.058 ( 1.247 -7.016 0.000) 7.125 2.063 ( 9.031 6.541 0.000) 11.151 2.142 ( 3.153 3.113 0.000) 4.431 2.180 ( -0.651 -4.320 0.000) 4.369 2.284 ( -2.720 -6.241 0.000) 6.808 2.326 ( 2.097 -2.257 0.000) 3.080 2.489 ( 2.758 -8.733 0.000) 9.158 2.545 ( 2.118 -2.467 0.000) 3.252 2.764 ( -4.116 2.356 0.000) 4.743 2.857 ( -4.278 -2.112 0.000) 4.771 2.965 ( -1.001 -0.130 0.000) 1.009 3.053 ( -4.857 -1.617 0.000) 5.119 3.074 ( 3.804 -0.013 0.000) 3.804 3.128 ( 1.158 -1.772 0.000) 2.117 3.240 ( 0.331 1.030 0.000) 1.082 3.244 ( -0.285 0.703 0.000) 0.758 3.542 ( -2.949 0.802 0.000) 3.056 3.543 ( -4.894 0.369 0.000) 4.908 3.789 ( 2.578 -1.689 0.000) 3.082 3.822 ( 2.279 -0.692 0.000) 2.382 3.861 ( 3.719 4.782 0.000) 6.058 4.031 ( -2.763 -3.981 0.000) 4.846 4.787 ( 2.982 -0.338 0.000) 3.001 4.896 ( 0.366 -5.832 0.000) 5.843 5.348 ( 0.507 0.307 0.000) 0.592 5.351 ( 0.201 0.405 0.000) 0.452 5.798 ( 11.069 1.619 0.000) 11.187 5.835 ( 8.709 -0.624 0.000) 8.731 6.525 ( -4.855 7.089 0.000) 8.592 6.562 ( -4.819 5.424 0.000) 7.256 7.215 ( -6.180 0.213 0.000) 6.184 7.231 ( -5.171 -1.139 0.000) 5.295 8.296 ( 5.552 1.141 0.000) 5.667 8.551 ( -1.541 -11.439 0.000) 11.542 8.712 ( 0.938 1.956 0.000) 2.169 8.851 ( -2.453 -4.311 0.000) 4.960 9.857 ( 0.011 5.243 0.000) 5.243 9.913 ( -1.032 4.500 0.000) 4.617 10.189 ( -1.429 11.726 0.000) 11.813 10.501 ( -11.816 -2.741 0.000) 12.129 10.886 ( 4.471 -8.599 0.000) 9.692 10.952 ( 5.318 -10.031 0.000) 11.353 12.350 ( 0.739 5.319 0.000) 5.370 12.472 ( -4.000 3.716 0.000) 5.460 12.593 ( 0.724 -2.035 0.000) 2.159 12.657 ( -2.556 -1.078 0.000) 2.774 12.733 ( 4.430 2.147 0.000) 4.923 12.775 ( 2.888 0.915 0.000) 3.029 ======================= Grid point 17 (12/75) ======================= q-point: ( 0.40 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 5.972 0.053 0.000) 5.972 0.976 ( -3.140 -0.071 0.000) 3.141 1.186 ( -1.312 12.233 0.000) 12.303 1.242 ( -5.908 13.344 0.000) 14.593 1.451 ( 0.479 10.636 0.000) 10.647 1.475 ( -1.894 8.597 0.000) 8.803 1.564 ( 1.593 -0.915 0.000) 1.837 1.596 ( -1.605 -0.929 0.000) 1.854 1.719 ( 3.635 -11.169 0.000) 11.745 1.784 ( -3.092 -10.335 0.000) 10.787 1.931 ( 1.437 -2.676 0.000) 3.037 1.952 ( -0.977 -3.383 0.000) 3.521 2.097 ( 2.325 -9.018 0.000) 9.313 2.133 ( -1.361 -8.181 0.000) 8.293 2.190 ( 1.916 1.867 0.000) 2.676 2.221 ( -1.100 -1.194 0.000) 1.623 2.335 ( 11.733 10.118 0.000) 15.493 2.393 ( 4.086 -0.274 0.000) 4.095 2.508 ( -0.422 -2.230 0.000) 2.269 2.575 ( -1.232 3.191 0.000) 3.421 2.687 ( -3.183 2.304 0.000) 3.929 2.703 ( -8.629 3.188 0.000) 9.199 2.962 ( 0.609 -1.729 0.000) 1.834 2.985 ( -1.959 -2.273 0.000) 3.000 3.145 ( 3.446 -1.781 0.000) 3.879 3.171 ( 1.950 -3.544 0.000) 4.045 3.224 ( -1.203 0.227 0.000) 1.224 3.236 ( -1.021 -0.122 0.000) 1.029 3.485 ( -1.274 -0.363 0.000) 1.324 3.493 ( -1.869 -0.383 0.000) 1.908 3.804 ( 0.725 -2.821 0.000) 2.913 3.828 ( -1.319 -3.004 0.000) 3.280 3.945 ( 3.661 3.260 0.000) 4.902 3.990 ( -1.575 0.675 0.000) 1.713 4.849 ( 3.122 -1.963 0.000) 3.688 4.891 ( -1.145 -4.078 0.000) 4.236 5.356 ( 0.285 0.308 0.000) 0.420 5.357 ( 0.278 0.124 0.000) 0.305 6.031 ( 9.944 0.851 0.000) 9.980 6.034 ( 10.982 1.171 0.000) 11.045 6.400 ( -6.657 5.508 0.000) 8.640 6.428 ( -8.303 4.636 0.000) 9.510 7.118 ( -2.750 1.278 0.000) 3.032 7.132 ( -3.950 0.126 0.000) 3.952 8.410 ( 5.858 -4.293 0.000) 7.263 8.502 ( -3.731 -8.711 0.000) 9.476 8.742 ( 2.264 0.046 0.000) 2.265 8.795 ( -3.192 -2.316 0.000) 3.943 9.863 ( 0.717 5.820 0.000) 5.864 9.886 ( -1.622 5.953 0.000) 6.170 10.197 ( 2.874 4.527 0.000) 5.362 10.304 ( -8.380 0.003 0.000) 8.380 10.969 ( 3.635 -6.465 0.000) 7.416 11.004 ( 0.225 -7.178 0.000) 7.181 12.371 ( 1.548 4.763 0.000) 5.008 12.410 ( -2.583 4.254 0.000) 4.977 12.602 ( 0.529 -2.318 0.000) 2.378 12.620 ( -1.409 -1.848 0.000) 2.324 12.801 ( 2.261 1.766 0.000) 2.869 12.813 ( 0.893 1.515 0.000) 1.758 ======================= Grid point 20 (13/75) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 0.000 -10.298 0.000) 10.298 0.932 ( 0.000 10.298 0.000) 10.298 1.399 ( 0.000 -7.185 0.000) 7.185 1.399 ( 0.000 7.185 0.000) 7.185 1.566 ( 0.000 -2.147 0.000) 2.147 1.566 ( 0.000 2.147 0.000) 2.147 1.635 ( 0.000 -0.526 0.000) 0.526 1.635 ( 0.000 0.526 0.000) 0.526 1.809 ( 0.000 -9.697 0.000) 9.697 1.809 ( 0.000 9.697 0.000) 9.697 1.810 ( 0.000 -4.361 0.000) 4.361 1.810 ( 0.000 4.361 0.000) 4.361 2.050 ( 0.000 -6.048 0.000) 6.048 2.050 ( 0.000 6.048 0.000) 6.048 2.173 ( 0.000 -3.245 0.000) 3.245 2.173 ( 0.000 3.245 0.000) 3.245 2.270 ( 0.000 -1.129 0.000) 1.129 2.270 ( 0.000 1.129 0.000) 1.129 2.341 ( 0.000 -11.683 0.000) 11.683 2.341 ( 0.000 11.683 0.000) 11.683 2.813 ( 0.000 -1.297 0.000) 1.297 2.813 ( 0.000 1.297 0.000) 1.297 3.035 ( 0.000 -2.478 0.000) 2.478 3.035 ( 0.000 2.478 0.000) 2.478 3.078 ( 0.000 -4.301 0.000) 4.301 3.078 ( 0.000 4.301 0.000) 4.301 3.261 ( 0.000 -0.462 0.000) 0.462 3.261 ( 0.000 0.462 0.000) 0.462 3.615 ( 0.000 -1.744 0.000) 1.744 3.615 ( 0.000 1.744 0.000) 1.744 3.759 ( 0.000 -2.556 0.000) 2.556 3.759 ( 0.000 2.556 0.000) 2.556 3.941 ( 0.000 -6.356 0.000) 6.356 3.941 ( 0.000 6.356 0.000) 6.356 4.791 ( 0.000 -3.466 0.000) 3.466 4.791 ( 0.000 3.466 0.000) 3.466 5.353 ( 0.000 -0.185 0.000) 0.185 5.353 ( 0.000 0.185 0.000) 0.185 5.718 ( 0.000 -1.585 0.000) 1.585 5.718 ( 0.000 1.585 0.000) 1.585 6.658 ( 0.000 -0.898 0.000) 0.898 6.658 ( 0.000 0.898 0.000) 0.898 7.272 ( 0.000 -0.074 0.000) 0.074 7.272 ( 0.000 0.074 0.000) 0.074 8.357 ( 0.000 -8.421 0.000) 8.421 8.357 ( 0.000 8.421 0.000) 8.421 8.777 ( 0.000 -4.682 0.000) 4.682 8.777 ( 0.000 4.682 0.000) 4.682 9.932 ( 0.000 -2.101 0.000) 2.101 9.932 ( 0.000 2.101 0.000) 2.101 10.543 ( 0.000 -16.783 0.000) 16.783 10.543 ( 0.000 16.783 0.000) 16.783 10.693 ( 0.000 -3.965 0.000) 3.965 10.693 ( 0.000 3.965 0.000) 3.965 12.457 ( 0.000 -5.690 0.000) 5.690 12.457 ( 0.000 5.690 0.000) 5.690 12.666 ( 0.000 -4.468 0.000) 4.468 12.666 ( 0.000 4.468 0.000) 4.468 12.703 ( 0.000 -0.991 0.000) 0.991 12.703 ( 0.000 0.991 0.000) 0.991 ======================= Grid point 22 (14/75) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( -0.608 -8.670 0.000) 8.692 0.927 ( -0.608 8.670 0.000) 8.692 1.403 ( 0.460 -7.897 0.000) 7.911 1.403 ( 0.460 7.897 0.000) 7.911 1.552 ( -1.164 -1.334 0.000) 1.771 1.552 ( -1.164 1.334 0.000) 1.771 1.631 ( -0.790 -0.536 0.000) 0.955 1.631 ( -0.790 0.536 0.000) 0.955 1.688 ( -5.826 -5.421 0.000) 7.958 1.688 ( -5.826 5.421 0.000) 7.958 1.908 ( 3.931 -6.220 0.000) 7.358 1.908 ( 3.931 6.220 0.000) 7.358 1.973 ( -4.191 -1.290 0.000) 4.385 1.973 ( -4.191 1.290 0.000) 4.385 2.232 ( 0.439 -1.434 0.000) 1.500 2.232 ( 0.439 1.434 0.000) 1.500 2.319 ( 6.737 -2.233 0.000) 7.097 2.319 ( 6.737 2.233 0.000) 7.097 2.398 ( 5.784 -12.015 0.000) 13.335 2.398 ( 5.784 12.015 0.000) 13.335 2.801 ( -1.719 -1.852 0.000) 2.527 2.801 ( -1.719 1.852 0.000) 2.527 2.999 ( -3.136 -2.387 0.000) 3.941 2.999 ( -3.136 2.387 0.000) 3.941 3.094 ( 1.490 -1.588 0.000) 2.177 3.094 ( 1.490 1.588 0.000) 2.177 3.255 ( -0.808 -0.000 0.000) 0.808 3.255 ( -0.808 0.000 0.000) 0.808 3.548 ( -4.633 -0.001 0.000) 4.633 3.548 ( -4.633 0.001 0.000) 4.633 3.793 ( 0.922 -0.219 0.000) 0.948 3.793 ( 0.922 0.219 0.000) 0.948 3.951 ( 1.683 -3.542 0.000) 3.921 3.951 ( 1.683 3.542 0.000) 3.921 4.810 ( 1.697 -2.646 0.000) 3.143 4.810 ( 1.697 2.646 0.000) 3.143 5.354 ( 0.226 -0.027 0.000) 0.227 5.354 ( 0.226 0.027 0.000) 0.227 5.822 ( 10.146 -0.651 0.000) 10.167 5.822 ( 10.146 0.651 0.000) 10.167 6.607 ( -5.411 -0.728 0.000) 5.460 6.607 ( -5.411 0.728 0.000) 5.460 7.217 ( -4.978 -0.035 0.000) 4.978 7.217 ( -4.978 0.035 0.000) 4.978 8.370 ( 1.230 -6.551 0.000) 6.665 8.370 ( 1.230 6.551 0.000) 6.665 8.769 ( -0.738 -3.769 0.000) 3.840 8.769 ( -0.738 3.769 0.000) 3.840 9.933 ( 0.182 -1.004 0.000) 1.021 9.933 ( 0.182 1.004 0.000) 1.021 10.398 ( -9.225 -4.347 0.000) 10.198 10.398 ( -9.225 4.347 0.000) 10.198 10.820 ( 7.571 -0.477 0.000) 7.586 10.820 ( 7.571 0.477 0.000) 7.586 12.455 ( -0.185 -4.692 0.000) 4.696 12.455 ( -0.185 4.692 0.000) 4.696 12.612 ( -2.851 -2.715 0.000) 3.937 12.612 ( -2.851 2.715 0.000) 3.937 12.767 ( 3.833 -0.718 0.000) 3.900 12.767 ( 3.833 0.718 0.000) 3.900 ======================= Grid point 24 (15/75) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( -0.705 -3.556 0.000) 3.626 0.912 ( -0.705 3.556 0.000) 3.626 1.416 ( 0.705 -5.385 0.000) 5.431 1.416 ( 0.705 5.385 0.000) 5.431 1.536 ( -0.298 -0.456 0.000) 0.545 1.536 ( -0.298 0.456 0.000) 0.545 1.577 ( -3.121 -5.124 0.000) 6.000 1.577 ( -3.121 5.124 0.000) 6.000 1.641 ( -0.326 -0.311 0.000) 0.450 1.641 ( -0.326 0.311 0.000) 0.450 1.915 ( -1.281 -1.797 0.000) 2.207 1.915 ( -1.281 1.797 0.000) 2.207 1.964 ( 1.288 -0.231 0.000) 1.308 1.964 ( 1.288 0.231 0.000) 1.308 2.225 ( -0.365 -0.390 0.000) 0.534 2.225 ( -0.365 0.390 0.000) 0.534 2.418 ( 2.812 -1.623 0.000) 3.246 2.418 ( 2.812 1.623 0.000) 3.246 2.551 ( 9.182 -5.499 0.000) 10.703 2.551 ( 9.182 5.499 0.000) 10.703 2.725 ( -6.485 -0.575 0.000) 6.511 2.725 ( -6.485 0.575 0.000) 6.511 2.951 ( -1.390 -0.653 0.000) 1.536 2.951 ( -1.390 0.653 0.000) 1.536 3.129 ( 1.802 -0.255 0.000) 1.820 3.129 ( 1.802 0.255 0.000) 1.820 3.229 ( -1.583 -0.106 0.000) 1.587 3.229 ( -1.583 0.106 0.000) 1.587 3.483 ( -1.844 -0.026 0.000) 1.844 3.483 ( -1.844 0.026 0.000) 1.844 3.785 ( -0.749 -0.164 0.000) 0.767 3.785 ( -0.749 0.164 0.000) 0.767 3.990 ( 1.482 -0.942 0.000) 1.756 3.990 ( 1.482 0.942 0.000) 1.756 4.840 ( 1.012 -0.962 0.000) 1.396 4.840 ( 1.012 0.962 0.000) 1.396 5.360 ( 0.253 -0.001 0.000) 0.253 5.360 ( 0.253 0.001 0.000) 0.253 6.044 ( 10.687 -0.032 0.000) 10.687 6.044 ( 10.687 0.032 0.000) 10.687 6.465 ( -8.006 -0.471 0.000) 8.020 6.465 ( -8.006 0.471 0.000) 8.020 7.131 ( -2.962 -0.059 0.000) 2.963 7.131 ( -2.962 0.059 0.000) 2.963 8.391 ( 0.718 -2.358 0.000) 2.464 8.391 ( 0.718 2.358 0.000) 2.464 8.756 ( -0.462 -1.423 0.000) 1.496 8.756 ( -0.462 1.423 0.000) 1.496 9.938 ( 0.226 -0.372 0.000) 0.435 9.938 ( 0.226 0.372 0.000) 0.435 10.267 ( -3.892 -1.232 0.000) 4.082 10.267 ( -3.892 1.232 0.000) 4.082 10.920 ( 2.793 -0.395 0.000) 2.821 10.920 ( 2.793 0.395 0.000) 2.821 12.452 ( -0.120 -1.842 0.000) 1.846 12.452 ( -0.120 1.842 0.000) 1.846 12.575 ( -0.979 -1.142 0.000) 1.504 12.575 ( -0.979 1.142 0.000) 1.504 12.821 ( 1.573 -0.182 0.000) 1.584 12.821 ( 1.573 0.182 0.000) 1.584 ======================= Grid point 45 (16/75) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.252 ( 0.000 0.000 11.888) 11.888 0.390 ( 0.000 0.000 19.124) 19.124 0.810 ( 0.000 0.000 38.971) 38.971 1.050 ( 0.000 0.000 17.201) 17.201 1.241 ( 0.000 0.000 1.869) 1.869 1.462 ( 0.000 0.000 -4.430) 4.430 1.682 ( 0.000 0.000 5.663) 5.663 1.716 ( 0.000 0.000 2.747) 2.747 1.732 ( 0.000 0.000 6.804) 6.804 1.928 ( 0.000 0.000 -4.940) 4.940 2.144 ( 0.000 0.000 -1.112) 1.112 2.244 ( 0.000 0.000 7.319) 7.319 2.260 ( 0.000 0.000 2.887) 2.887 2.269 ( 0.000 0.000 2.727) 2.727 2.296 ( 0.000 0.000 -3.409) 3.409 2.370 ( 0.000 0.000 -2.364) 2.364 2.424 ( 0.000 0.000 1.621) 1.621 2.531 ( 0.000 0.000 -0.990) 0.990 2.566 ( 0.000 0.000 -0.498) 0.498 2.589 ( 0.000 0.000 -2.949) 2.949 2.782 ( 0.000 0.000 2.759) 2.759 2.908 ( 0.000 0.000 0.009) 0.009 2.947 ( 0.000 0.000 -4.957) 4.957 2.986 ( 0.000 0.000 0.280) 0.280 3.063 ( 0.000 0.000 0.746) 0.746 3.088 ( 0.000 0.000 -0.698) 0.698 3.241 ( 0.000 0.000 -0.313) 0.313 3.403 ( 0.000 0.000 4.904) 4.904 3.447 ( 0.000 0.000 3.554) 3.554 3.500 ( 0.000 0.000 -3.233) 3.233 3.639 ( 0.000 0.000 0.492) 0.492 3.695 ( 0.000 0.000 1.767) 1.767 3.999 ( 0.000 0.000 -0.413) 0.413 4.001 ( 0.000 0.000 -1.198) 1.198 4.878 ( 0.000 0.000 2.245) 2.245 5.122 ( 0.000 0.000 -7.270) 7.270 5.217 ( 0.000 0.000 -11.321) 11.321 5.568 ( 0.000 0.000 -2.810) 2.810 5.598 ( 0.000 0.000 1.855) 1.855 5.790 ( 0.000 0.000 -4.961) 4.961 5.812 ( 0.000 0.000 -4.621) 4.621 6.189 ( 0.000 0.000 -7.656) 7.656 6.383 ( 0.000 0.000 -7.563) 7.563 7.295 ( 0.000 0.000 -9.183) 9.183 8.199 ( 0.000 0.000 6.649) 6.649 8.722 ( 0.000 0.000 3.986) 3.986 8.995 ( 0.000 0.000 -3.802) 3.802 9.385 ( 0.000 0.000 -0.807) 0.807 9.499 ( 0.000 0.000 -11.555) 11.555 9.608 ( 0.000 0.000 10.828) 10.828 9.753 ( 0.000 0.000 -1.558) 1.558 10.796 ( 0.000 0.000 3.574) 3.574 10.991 ( 0.000 0.000 12.897) 12.897 12.100 ( 0.000 0.000 -5.334) 5.334 12.182 ( 0.000 0.000 0.985) 0.985 12.356 ( 0.000 0.000 6.942) 6.942 12.372 ( 0.000 0.000 4.795) 4.795 12.596 ( 0.000 0.000 -2.248) 2.248 12.659 ( 0.000 0.000 -2.507) 2.507 13.383 ( 0.000 0.000 -4.710) 4.710 ======================= Grid point 46 (17/75) ======================= q-point: ( 0.20 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( 11.599 0.000 14.131) 18.282 0.529 ( 16.499 0.000 8.994) 18.791 0.941 ( 14.647 0.000 29.958) 33.347 1.039 ( -2.891 0.000 16.503) 16.755 1.187 ( -6.038 0.000 3.486) 6.972 1.409 ( -2.480 0.000 -3.964) 4.676 1.677 ( -1.722 0.000 4.986) 5.275 1.683 ( 0.854 0.000 2.461) 2.605 1.776 ( 3.241 0.000 7.697) 8.352 1.932 ( -1.000 0.000 -0.481) 1.110 2.124 ( -1.160 0.000 -2.271) 2.550 2.178 ( -5.237 0.000 5.661) 7.712 2.243 ( 2.998 0.000 -1.653) 3.423 2.286 ( -0.362 0.000 0.483) 0.603 2.339 ( 1.597 0.000 0.045) 1.597 2.409 ( 0.429 0.000 2.775) 2.808 2.415 ( 5.144 0.000 0.810) 5.208 2.500 ( -7.225 0.000 2.146) 7.537 2.543 ( -2.389 0.000 -0.884) 2.547 2.593 ( 0.106 0.000 -1.190) 1.195 2.613 ( -13.195 0.000 -0.754) 13.217 2.708 ( -7.868 0.000 1.953) 8.107 2.940 ( -0.408 0.000 -4.218) 4.237 3.056 ( -2.970 0.000 -0.515) 3.014 3.138 ( 5.235 0.000 1.966) 5.592 3.168 ( 7.633 0.000 0.211) 7.635 3.210 ( 0.494 0.000 1.595) 1.669 3.383 ( -2.077 0.000 3.277) 3.880 3.468 ( 1.908 0.000 2.729) 3.330 3.508 ( 0.724 0.000 -2.487) 2.590 3.678 ( 3.519 0.000 0.904) 3.634 3.773 ( 3.442 0.000 -3.104) 4.635 3.988 ( -0.953 0.000 -0.402) 1.034 3.992 ( -0.851 0.000 -1.143) 1.425 4.932 ( 5.278 0.000 2.346) 5.776 5.121 ( -0.239 0.000 -6.677) 6.681 5.225 ( 1.011 0.000 -11.028) 11.074 5.544 ( -5.605 0.000 1.243) 5.741 5.621 ( 6.731 0.000 -4.469) 8.080 5.850 ( 6.243 0.000 -5.481) 8.307 6.082 ( 1.722 0.000 -8.355) 8.531 6.267 ( 19.005 0.000 -18.757) 26.703 6.332 ( -5.275 0.000 -7.367) 9.061 7.203 ( -9.478 0.000 -9.054) 13.108 8.431 ( 19.567 0.000 -7.882) 21.094 8.741 ( 2.017 0.000 3.389) 3.943 8.958 ( -3.571 0.000 -2.759) 4.513 9.370 ( -11.807 0.000 -11.897) 16.761 9.415 ( 2.809 0.000 -0.037) 2.809 9.591 ( -1.724 0.000 9.485) 9.640 9.808 ( 4.502 0.000 2.403) 5.103 10.322 ( -21.890 0.000 24.117) 32.570 11.474 ( 24.851 0.000 -3.347) 25.075 12.109 ( 0.967 0.000 -4.159) 4.270 12.186 ( 0.166 0.000 0.333) 0.372 12.343 ( -0.847 0.000 6.433) 6.489 12.370 ( -0.432 0.000 4.905) 4.924 12.555 ( -7.014 0.000 -1.101) 7.100 12.656 ( -0.147 0.000 -1.209) 1.218 12.922 ( -27.508 0.000 20.183) 34.118 ======================= Grid point 47 (18/75) ======================= q-point: ( 0.40 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 9.602 0.000 17.162) 19.665 0.767 ( 13.872 0.000 8.950) 16.509 0.926 ( -8.062 0.000 17.875) 19.609 1.015 ( -11.733 0.000 5.983) 13.171 1.271 ( 14.489 0.000 8.721) 16.911 1.396 ( -0.952 0.000 -3.137) 3.278 1.707 ( 7.377 0.000 7.195) 10.305 1.738 ( 4.868 0.000 0.487) 4.892 1.835 ( 0.951 0.000 8.794) 8.846 1.850 ( -6.332 0.000 1.561) 6.521 2.070 ( -4.888 0.000 6.234) 7.922 2.158 ( -17.088 0.000 4.740) 17.733 2.175 ( 5.046 0.000 -5.014) 7.114 2.255 ( -2.512 0.000 -3.966) 4.695 2.330 ( 4.448 0.000 -1.504) 4.696 2.396 ( 4.515 0.000 -1.144) 4.657 2.429 ( -4.920 0.000 -1.838) 5.252 2.480 ( -4.029 0.000 -1.048) 4.163 2.513 ( 4.477 0.000 1.630) 4.764 2.520 ( 2.293 0.000 2.668) 3.518 2.577 ( -2.090 0.000 0.508) 2.151 2.594 ( -4.751 0.000 2.727) 5.478 2.948 ( 1.485 0.000 -2.179) 2.637 2.994 ( -3.190 0.000 -0.692) 3.264 3.218 ( 3.030 0.000 3.465) 4.603 3.234 ( 1.309 0.000 2.665) 2.969 3.268 ( 3.066 0.000 -0.123) 3.068 3.329 ( -3.395 0.000 0.418) 3.421 3.503 ( 1.476 0.000 1.071) 1.823 3.517 ( -0.010 0.000 -0.807) 0.807 3.751 ( 3.585 0.000 -0.274) 3.595 3.795 ( -0.763 0.000 -1.782) 1.939 3.973 ( -0.430 0.000 -0.554) 0.701 3.975 ( -0.665 0.000 -0.902) 1.120 5.044 ( 5.358 0.000 0.638) 5.396 5.107 ( -1.575 0.000 -4.353) 4.629 5.272 ( 4.703 0.000 -8.208) 9.460 5.404 ( -8.330 0.000 -1.870) 8.537 5.792 ( 10.319 0.000 -5.818) 11.846 5.977 ( -8.665 0.000 -6.375) 10.757 6.008 ( 9.782 0.000 -6.191) 11.577 6.192 ( -9.116 0.000 -6.857) 11.407 6.642 ( 18.150 0.000 -14.488) 23.223 6.961 ( -15.431 0.000 -9.893) 18.330 8.796 ( 17.469 0.000 -13.620) 22.151 8.796 ( 4.237 0.000 1.215) 4.408 8.877 ( -4.603 0.000 -0.535) 4.634 9.107 ( -15.283 0.000 -12.422) 19.694 9.479 ( 3.675 0.000 2.491) 4.440 9.545 ( -3.128 0.000 6.171) 6.919 9.903 ( 5.714 0.000 9.548) 11.127 10.041 ( -9.702 0.000 18.268) 20.684 11.879 ( 19.343 0.000 2.148) 19.461 12.138 ( 1.993 0.000 -2.062) 2.868 12.174 ( -1.526 0.000 -0.580) 1.632 12.246 ( -20.196 0.000 9.916) 22.499 12.339 ( 0.478 0.000 5.484) 5.505 12.355 ( -1.034 0.000 4.875) 4.984 12.662 ( 0.867 0.000 0.659) 1.088 12.693 ( -3.098 0.000 4.205) 5.223 ======================= Grid point 50 (19/75) ======================= q-point: ( 0.00 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( 0.000 15.067 6.791) 16.526 0.550 ( 0.000 13.470 12.696) 18.510 1.004 ( 0.000 15.676 27.866) 31.972 1.114 ( 0.000 6.088 14.185) 15.436 1.265 ( 0.000 2.901 3.303) 4.396 1.358 ( 0.000 -6.268 0.361) 6.278 1.626 ( 0.000 -1.806 11.237) 11.381 1.692 ( 0.000 -2.117 0.956) 2.323 1.780 ( 0.000 3.277 2.613) 4.191 1.936 ( 0.000 0.458 -3.644) 3.673 2.019 ( 0.000 -10.591 0.559) 10.606 2.116 ( 0.000 -9.188 5.334) 10.624 2.166 ( 0.000 -4.619 1.086) 4.745 2.270 ( 0.000 -3.209 4.766) 5.746 2.304 ( 0.000 -2.786 1.969) 3.411 2.393 ( 0.000 -1.273 1.491) 1.961 2.447 ( 0.000 5.619 -0.442) 5.637 2.466 ( 0.000 -6.637 -3.014) 7.289 2.547 ( 0.000 0.371 0.395) 0.542 2.580 ( 0.000 -1.598 1.085) 1.931 2.848 ( 0.000 4.001 0.140) 4.004 2.941 ( 0.000 0.770 -3.288) 3.377 2.979 ( 0.000 -5.399 -4.532) 7.049 2.985 ( 0.000 5.849 -1.174) 5.965 3.040 ( 0.000 4.457 -1.500) 4.702 3.104 ( 0.000 -2.668 1.220) 2.934 3.202 ( 0.000 -2.573 1.128) 2.809 3.388 ( 0.000 -5.391 2.432) 5.915 3.403 ( 0.000 0.842 -3.704) 3.799 3.582 ( 0.000 5.921 2.213) 6.321 3.632 ( 0.000 -0.566 0.750) 0.940 3.726 ( 0.000 2.628 1.877) 3.230 3.966 ( 0.000 -3.174 -0.154) 3.178 4.101 ( 0.000 3.922 -7.252) 8.244 4.855 ( 0.000 -2.051 2.748) 3.429 5.128 ( 0.000 0.365 -5.405) 5.417 5.218 ( 0.000 0.091 -11.398) 11.399 5.399 ( 0.000 -12.241 -0.569) 12.254 5.577 ( 0.000 1.172 -3.046) 3.263 5.770 ( 0.000 -1.449 -4.797) 5.011 6.038 ( 0.000 14.629 -3.884) 15.136 6.227 ( 0.000 5.908 -6.308) 8.643 6.735 ( 0.000 19.641 -28.438) 34.562 7.259 ( 0.000 -3.286 -10.316) 10.827 8.210 ( 0.000 1.132 6.660) 6.755 8.750 ( 0.000 2.279 6.831) 7.201 8.958 ( 0.000 -4.093 -2.939) 5.039 9.364 ( 0.000 -9.536 12.510) 15.730 9.482 ( 0.000 9.639 -2.769) 10.029 9.677 ( 0.000 4.928 -1.088) 5.047 9.786 ( 0.000 3.219 -2.769) 4.246 10.767 ( 0.000 -4.112 -10.161) 10.961 10.954 ( 0.000 -3.396 13.309) 13.736 12.049 ( 0.000 -18.798 11.462) 22.017 12.123 ( 0.000 2.139 -5.410) 5.817 12.390 ( 0.000 3.524 6.446) 7.346 12.400 ( 0.000 6.545 1.180) 6.651 12.616 ( 0.000 1.370 -1.788) 2.253 12.668 ( 0.000 0.798 -2.334) 2.466 12.995 ( 0.000 -19.453 15.058) 24.600 ======================= Grid point 51 (20/75) ======================= q-point: ( 0.20 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( 9.278 6.862 8.810) 14.518 0.675 ( 8.976 9.834 12.557) 18.301 1.095 ( -3.032 5.363 14.311) 15.581 1.136 ( 11.929 13.700 18.411) 25.864 1.193 ( -6.595 2.262 5.480) 8.868 1.354 ( 0.417 -2.790 0.159) 2.825 1.617 ( 0.708 -2.185 6.173) 6.586 1.708 ( 0.855 -0.813 4.979) 5.117 1.799 ( 2.628 2.916 2.284) 4.542 1.936 ( -1.256 -0.022 2.181) 2.516 2.016 ( -0.436 -7.558 -0.401) 7.581 2.108 ( 0.123 -7.614 2.125) 7.906 2.190 ( 1.300 -5.413 1.180) 5.690 2.239 ( -0.903 -3.257 0.839) 3.483 2.332 ( 2.385 -1.810 0.369) 3.016 2.397 ( 0.196 -1.227 0.915) 1.543 2.422 ( -3.287 -6.678 -2.530) 7.862 2.471 ( 0.718 2.923 0.205) 3.017 2.551 ( -0.549 1.932 2.900) 3.527 2.577 ( -1.524 -0.473 2.474) 2.944 2.708 ( -12.542 2.754 0.739) 12.862 2.727 ( -9.832 4.863 -0.411) 10.977 2.955 ( -0.640 1.204 -5.878) 6.034 3.006 ( -0.651 -3.798 -3.558) 5.245 3.133 ( 3.421 -1.736 3.048) 4.900 3.188 ( 1.402 -1.062 0.712) 1.898 3.196 ( 5.311 1.862 0.978) 5.712 3.361 ( -1.590 -2.524 -0.728) 3.071 3.442 ( 2.372 -1.543 -0.216) 2.838 3.547 ( -1.966 1.964 0.543) 2.831 3.699 ( 4.960 2.737 1.426) 5.842 3.780 ( 3.472 1.340 -0.116) 3.724 3.963 ( -0.225 -2.481 -0.041) 2.492 4.055 ( -3.722 3.094 -3.990) 6.273 4.907 ( 5.085 -2.275 2.983) 6.320 5.123 ( -0.647 -0.117 -4.613) 4.660 5.222 ( 0.639 -0.112 -11.274) 11.292 5.393 ( -1.585 -10.438 -2.903) 10.949 5.683 ( 8.836 2.582 -2.813) 9.626 5.834 ( 6.442 -1.354 -5.026) 8.282 6.123 ( 5.236 5.331 -6.140) 9.671 6.190 ( -3.221 5.352 -5.920) 8.606 6.694 ( -2.072 17.090 -23.411) 29.059 7.179 ( -8.278 -2.285 -10.192) 13.328 8.382 ( 14.985 -3.452 -2.195) 15.533 8.760 ( 0.973 1.095 5.491) 5.683 8.947 ( -1.012 -2.235 -2.071) 3.210 9.264 ( -8.629 -6.758 8.067) 13.609 9.514 ( 1.732 7.309 -1.977) 7.767 9.620 ( -3.776 3.892 -1.964) 5.767 9.851 ( 5.182 4.043 1.792) 6.813 10.406 ( -19.426 5.547 8.209) 21.806 11.285 ( 17.835 -14.168 1.346) 22.817 11.959 ( -7.813 -20.665 12.493) 25.380 12.168 ( 3.577 2.124 -3.604) 5.504 12.384 ( -1.055 1.967 5.345) 5.792 12.410 ( 1.065 8.034 0.641) 8.130 12.586 ( -3.388 1.722 -2.388) 4.488 12.676 ( 0.783 1.895 -1.031) 2.295 12.854 ( -9.780 -3.908 13.215) 16.898 ======================= Grid point 52 (21/75) ======================= q-point: ( 0.40 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 13.366 0.819 7.045) 15.131 0.838 ( 8.384 6.918 14.901) 18.444 0.984 ( -8.950 2.902 12.012) 15.258 1.003 ( -10.684 2.740 8.480) 13.913 1.346 ( 5.609 2.624 3.886) 7.311 1.383 ( 1.246 0.758 1.568) 2.141 1.719 ( 8.895 0.389 6.223) 10.862 1.740 ( 3.654 0.744 7.665) 8.524 1.850 ( -1.008 1.612 5.317) 5.647 1.884 ( 1.791 3.202 2.323) 4.342 2.025 ( -2.072 -2.707 1.448) 3.704 2.069 ( -4.510 -4.617 1.855) 6.715 2.206 ( 0.641 -2.390 -2.157) 3.283 2.256 ( 2.156 -6.257 -0.946) 6.685 2.308 ( -8.600 0.111 -0.281) 8.605 2.332 ( -6.330 -3.348 -1.428) 7.301 2.413 ( 4.798 0.628 -0.440) 4.859 2.445 ( 2.571 -1.061 0.130) 2.785 2.502 ( -2.039 -1.743 0.579) 2.744 2.528 ( -4.481 1.897 1.224) 5.018 2.617 ( -1.246 1.717 2.425) 3.222 2.622 ( -0.632 0.500 3.069) 3.173 2.952 ( 0.535 0.547 -4.198) 4.268 2.975 ( -1.801 -1.232 -2.773) 3.529 3.194 ( 2.301 -2.058 2.964) 4.280 3.208 ( 0.779 -2.050 1.947) 2.933 3.275 ( 2.896 0.308 -0.258) 2.924 3.325 ( -2.374 -0.899 -1.230) 2.821 3.483 ( 1.922 -1.654 0.347) 2.560 3.515 ( -1.569 -0.495 0.039) 1.645 3.785 ( 3.496 3.401 0.623) 4.917 3.816 ( 0.197 2.152 -0.317) 2.184 3.964 ( 0.559 -1.159 -0.319) 1.325 3.992 ( -2.521 0.671 -1.444) 2.982 5.020 ( 5.840 -2.467 2.477) 6.807 5.098 ( -2.342 -1.246 -1.587) 3.091 5.251 ( 2.725 -1.514 -9.950) 10.426 5.328 ( -4.741 -5.862 -5.446) 9.301 5.869 ( 10.298 5.687 -4.933) 12.756 5.985 ( 7.312 -1.036 -5.697) 9.327 6.063 ( -6.044 7.053 -6.238) 11.188 6.154 ( -5.276 -0.690 -5.382) 7.568 6.753 ( 8.855 8.036 -15.864) 19.866 6.972 ( -12.602 0.833 -11.053) 16.784 8.656 ( 11.703 -8.103 -6.615) 15.697 8.771 ( -1.072 -3.817 0.154) 3.968 8.943 ( 2.245 1.776 1.107) 3.070 9.076 ( -10.295 -2.540 3.022) 11.026 9.537 ( 1.091 5.300 -2.168) 5.830 9.566 ( -2.059 3.065 -0.549) 3.733 9.964 ( 6.895 5.583 6.538) 11.021 10.126 ( -10.900 7.064 9.937) 16.354 11.568 ( 12.708 -19.911 6.149) 24.408 11.784 ( -10.405 -22.203 11.755) 27.192 12.249 ( 4.907 2.151 -1.274) 5.508 12.338 ( -3.898 0.590 2.786) 4.828 12.441 ( 2.276 9.223 -0.460) 9.511 12.502 ( -4.367 7.512 -1.569) 8.829 12.696 ( 1.356 3.262 1.200) 3.731 12.735 ( -3.260 3.843 5.291) 7.307 ======================= Grid point 55 (22/75) ======================= q-point: ( 0.00 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 0.000 15.656 4.088) 16.180 0.798 ( 0.000 8.647 11.471) 14.365 1.163 ( 0.000 4.804 0.893) 4.887 1.263 ( 0.000 8.671 6.928) 11.099 1.376 ( 0.000 8.174 5.913) 10.088 1.506 ( 0.000 16.706 10.444) 19.702 1.620 ( 0.000 1.642 13.842) 13.939 1.639 ( 0.000 -3.608 -0.459) 3.637 1.797 ( 0.000 -5.386 3.759) 6.568 1.847 ( 0.000 -0.966 0.346) 1.026 1.893 ( 0.000 -7.735 11.012) 13.457 1.963 ( 0.000 -2.318 -6.215) 6.633 2.077 ( 0.000 -4.527 1.850) 4.890 2.175 ( 0.000 -5.429 1.699) 5.688 2.222 ( 0.000 -5.360 3.715) 6.521 2.308 ( 0.000 -8.670 -0.283) 8.674 2.361 ( 0.000 -2.213 1.505) 2.676 2.494 ( 0.000 -6.986 0.262) 6.991 2.525 ( 0.000 0.611 -2.845) 2.910 2.582 ( 0.000 2.207 3.165) 3.858 2.822 ( 0.000 -8.246 -5.634) 9.987 2.879 ( 0.000 -1.123 -2.626) 2.856 2.982 ( 0.000 2.684 -6.438) 6.975 3.029 ( 0.000 -2.945 -0.322) 2.963 3.125 ( 0.000 6.197 -1.208) 6.313 3.132 ( 0.000 3.763 3.843) 5.379 3.168 ( 0.000 -1.178 3.074) 3.292 3.276 ( 0.000 -4.697 0.769) 4.759 3.424 ( 0.000 1.109 -6.826) 6.916 3.631 ( 0.000 0.440 -0.399) 0.594 3.697 ( 0.000 5.546 4.834) 7.357 3.750 ( 0.000 -1.307 -0.485) 1.394 3.907 ( 0.000 -1.302 2.484) 2.804 4.110 ( 0.000 -2.172 -4.651) 5.133 4.814 ( 0.000 -1.698 3.722) 4.091 5.095 ( 0.000 -5.746 4.941) 7.578 5.223 ( 0.000 0.434 -11.457) 11.465 5.229 ( 0.000 -3.043 -10.110) 10.559 5.610 ( 0.000 1.991 -3.277) 3.835 5.739 ( 0.000 -1.480 -3.905) 4.176 6.305 ( 0.000 12.121 -5.460) 13.294 6.379 ( 0.000 8.528 -7.201) 11.162 6.977 ( 0.000 6.563 -25.257) 26.096 7.186 ( 0.000 -3.745 -12.437) 12.989 8.245 ( 0.000 2.458 6.894) 7.320 8.792 ( 0.000 2.045 10.511) 10.708 8.827 ( 0.000 -9.218 0.567) 9.235 9.187 ( 0.000 -8.208 16.558) 18.480 9.726 ( 0.000 13.084 -3.949) 13.667 9.782 ( 0.000 5.479 0.356) 5.490 9.877 ( 0.000 6.949 -6.284) 9.369 10.640 ( 0.000 -7.767 -18.211) 19.798 10.878 ( 0.000 -3.752 14.023) 14.516 11.605 ( 0.000 -22.861 20.300) 30.573 12.181 ( 0.000 3.837 -5.505) 6.710 12.487 ( 0.000 6.034 5.217) 7.977 12.533 ( 0.000 5.518 -3.083) 6.321 12.609 ( 0.000 -2.764 -1.098) 2.974 12.684 ( 0.000 0.727 -1.987) 2.115 12.812 ( 0.000 -2.359 7.244) 7.619 ======================= Grid point 56 (23/75) ======================= q-point: ( 0.20 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 2.253 14.887 3.911) 15.556 0.849 ( 4.564 5.630 10.935) 13.119 1.201 ( -0.477 3.593 1.540) 3.938 1.216 ( -5.128 6.789 5.778) 10.284 1.329 ( -1.384 7.536 7.635) 10.817 1.502 ( -3.130 7.849 7.620) 11.378 1.611 ( 4.077 1.992 5.259) 6.946 1.703 ( 4.658 2.718 8.676) 10.215 1.826 ( 1.403 -3.766 2.963) 4.993 1.875 ( 2.682 -5.431 8.294) 10.270 1.899 ( 1.468 -1.206 2.510) 3.148 2.008 ( 3.355 -0.521 -3.431) 4.827 2.069 ( 0.476 -6.101 -0.030) 6.120 2.150 ( -1.533 -5.103 -0.122) 5.330 2.252 ( -1.082 -7.501 1.722) 7.772 2.263 ( -0.771 -5.683 0.255) 5.740 2.388 ( 2.539 -1.468 2.156) 3.640 2.477 ( -1.798 -6.290 1.012) 6.620 2.531 ( 0.938 -0.975 -1.385) 1.936 2.596 ( 0.454 1.615 2.774) 3.242 2.706 ( -8.059 -1.832 -2.708) 8.697 2.839 ( -10.069 3.394 0.961) 10.669 2.965 ( -2.073 0.689 -3.440) 4.075 2.977 ( -1.208 0.872 -7.705) 7.848 3.095 ( 3.825 -0.595 1.200) 4.053 3.171 ( 0.585 -0.823 2.254) 2.470 3.226 ( 2.811 0.083 1.730) 3.302 3.280 ( 0.052 -3.818 -0.158) 3.822 3.438 ( 1.103 0.298 -4.349) 4.497 3.571 ( -3.808 1.191 0.728) 4.056 3.760 ( 4.420 -0.426 -0.678) 4.492 3.802 ( 3.861 2.343 1.502) 4.760 3.921 ( 1.331 -0.416 2.971) 3.282 4.065 ( -4.076 -1.555 -3.102) 5.353 4.859 ( 4.349 -2.229 3.987) 6.307 5.081 ( -1.404 -5.292 4.267) 6.941 5.224 ( 0.272 0.166 -11.424) 11.429 5.242 ( 0.820 -3.029 -10.434) 10.896 5.724 ( 10.732 1.935 -3.406) 11.425 5.810 ( 7.101 -0.940 -4.182) 8.294 6.288 ( -2.190 9.531 -5.738) 11.339 6.342 ( -3.937 8.545 -6.850) 11.637 6.920 ( -4.452 6.844 -21.671) 23.158 7.126 ( -6.134 -2.808 -12.312) 14.039 8.337 ( 8.604 -0.887 3.544) 9.347 8.746 ( -3.404 -4.173 3.524) 6.436 8.870 ( 2.936 -3.505 7.442) 8.735 9.133 ( -5.185 -6.407 15.335) 17.409 9.701 ( -2.229 10.488 -4.293) 11.550 9.722 ( -3.994 5.644 -4.699) 8.360 9.960 ( 6.394 7.186 -1.344) 9.712 10.467 ( -12.115 0.669 -5.395) 13.279 11.034 ( 10.789 -10.525 6.170) 16.286 11.537 ( -6.340 -20.432 18.177) 28.072 12.212 ( 2.918 2.922 -4.214) 5.900 12.437 ( -3.937 3.256 4.159) 6.588 12.548 ( 0.780 4.309 -4.197) 6.065 12.605 ( -0.709 0.660 -1.648) 1.911 12.714 ( 2.740 1.461 -0.227) 3.114 12.815 ( 0.041 -0.281 5.825) 5.832 ======================= Grid point 57 (24/75) ======================= q-point: ( 0.40 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( 7.888 9.837 3.612) 13.116 0.954 ( 4.736 3.055 8.239) 9.983 1.059 ( -7.353 7.765 4.911) 11.768 1.123 ( -7.036 5.377 8.403) 12.208 1.361 ( 3.047 3.564 4.940) 6.811 1.427 ( -3.905 2.408 4.525) 6.444 1.691 ( 3.477 -1.724 8.507) 9.350 1.750 ( -2.188 -1.596 10.667) 11.006 1.892 ( 6.405 -2.462 0.755) 6.903 1.930 ( 3.239 -2.373 1.142) 4.175 1.961 ( 2.560 -1.482 0.845) 3.076 2.011 ( -1.950 -0.662 1.430) 2.507 2.120 ( -0.313 -5.335 -2.743) 6.007 2.144 ( -0.478 -2.885 -2.761) 4.022 2.198 ( 5.951 -1.158 1.940) 6.365 2.321 ( 2.439 -4.124 1.189) 4.937 2.425 ( -2.881 -6.276 0.898) 6.964 2.454 ( 2.376 -0.146 4.039) 4.688 2.480 ( -8.403 6.103 1.875) 10.554 2.552 ( -3.513 -1.555 1.889) 4.281 2.626 ( -0.901 0.654 0.155) 1.124 2.634 ( -5.073 2.964 0.236) 5.880 2.958 ( 0.277 -0.845 -4.860) 4.941 2.966 ( -0.477 0.458 -5.701) 5.740 3.160 ( 2.588 -0.740 0.622) 2.762 3.183 ( 0.151 -0.572 1.088) 1.238 3.258 ( 1.046 -2.230 0.636) 2.544 3.274 ( -0.619 -3.481 -0.140) 3.539 3.463 ( 1.739 -0.535 -1.482) 2.347 3.507 ( -2.918 -0.017 -0.121) 2.920 3.830 ( 2.952 -2.296 -1.614) 4.073 3.858 ( 0.956 2.191 0.964) 2.577 3.946 ( 1.421 0.655 2.399) 2.864 3.989 ( -3.290 0.082 -0.224) 3.298 4.956 ( 5.327 -3.522 4.559) 7.847 5.039 ( -3.221 -4.665 4.457) 7.211 5.233 ( 0.695 -0.226 -11.515) 11.538 5.246 ( -0.443 -1.760 -11.119) 11.266 5.946 ( 10.658 1.978 -5.106) 11.982 5.977 ( 8.594 0.506 -4.510) 9.719 6.207 ( -5.578 6.717 -6.225) 10.723 6.235 ( -6.924 7.772 -5.471) 11.759 6.882 ( 1.685 4.685 -16.321) 17.063 6.982 ( -7.850 0.147 -12.928) 15.126 8.517 ( 9.332 -5.780 -0.013) 10.977 8.662 ( -5.842 -6.940 0.150) 9.073 8.931 ( 3.758 -1.781 10.822) 11.594 9.022 ( -5.817 -3.101 12.968) 14.547 9.662 ( -1.338 6.795 -5.771) 9.015 9.665 ( -1.655 6.313 -6.216) 9.013 10.094 ( 7.778 7.109 1.289) 10.616 10.258 ( -9.805 5.750 0.643) 11.385 11.227 ( 9.516 -14.291 8.349) 19.091 11.395 ( -8.301 -16.975 13.347) 23.134 12.279 ( 3.972 1.855 -1.666) 4.690 12.358 ( -4.300 1.631 1.345) 4.792 12.563 ( 0.994 3.021 -3.624) 4.822 12.585 ( -1.216 2.248 -2.543) 3.605 12.768 ( 2.601 3.191 1.406) 4.350 12.805 ( -1.250 2.622 3.347) 4.432 ======================= Grid point 60 (25/75) ======================= q-point: ( 0.00 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 0.000 5.288 12.540) 13.609 1.023 ( 0.000 10.574 4.283) 11.409 1.387 ( 0.000 14.735 -2.586) 14.960 1.395 ( 0.000 -0.686 5.080) 5.126 1.529 ( 0.000 6.919 -1.161) 7.016 1.561 ( 0.000 -8.054 2.477) 8.426 1.586 ( 0.000 2.871 3.323) 4.391 1.616 ( 0.000 1.985 3.288) 3.841 1.797 ( 0.000 0.740 13.409) 13.430 1.850 ( 0.000 -0.152 1.614) 1.621 1.938 ( 0.000 -2.616 -3.276) 4.192 1.980 ( 0.000 1.047 2.827) 3.015 1.991 ( 0.000 7.788 13.411) 15.508 2.062 ( 0.000 -5.012 -0.968) 5.104 2.117 ( 0.000 -1.588 3.796) 4.115 2.157 ( 0.000 -7.339 -3.231) 8.019 2.298 ( 0.000 -4.872 0.556) 4.904 2.340 ( 0.000 -6.347 1.373) 6.494 2.429 ( 0.000 -7.122 -1.348) 7.248 2.604 ( 0.000 -1.083 6.589) 6.677 2.735 ( 0.000 -1.245 -6.154) 6.279 2.813 ( 0.000 -5.249 -4.248) 6.752 3.006 ( 0.000 0.530 -1.148) 1.264 3.017 ( 0.000 0.721 -6.186) 6.228 3.142 ( 0.000 -1.319 4.308) 4.506 3.145 ( 0.000 -1.387 6.361) 6.510 3.221 ( 0.000 3.216 -1.657) 3.618 3.247 ( 0.000 0.733 -0.485) 0.879 3.451 ( 0.000 1.849 -7.967) 8.179 3.590 ( 0.000 -4.876 -4.047) 6.337 3.755 ( 0.000 3.554 -1.416) 3.825 3.789 ( 0.000 3.629 5.238) 6.372 3.916 ( 0.000 1.209 4.751) 4.902 4.040 ( 0.000 -4.580 -1.881) 4.951 4.802 ( 0.000 0.719 4.558) 4.614 4.954 ( 0.000 -6.860 6.079) 9.166 5.226 ( 0.000 0.804 -11.196) 11.225 5.233 ( 0.000 0.478 -11.330) 11.340 5.650 ( 0.000 1.973 -3.300) 3.845 5.713 ( 0.000 -1.311 -3.394) 3.639 6.497 ( 0.000 7.173 -6.980) 10.008 6.525 ( 0.000 5.565 -7.830) 9.607 7.051 ( 0.000 2.026 -19.711) 19.814 7.122 ( 0.000 -2.651 -14.393) 14.635 8.310 ( 0.000 4.398 7.188) 8.427 8.620 ( 0.000 -11.015 4.666) 11.963 8.841 ( 0.000 3.210 12.042) 12.462 9.042 ( 0.000 -6.743 14.168) 15.691 9.875 ( 0.000 3.573 0.696) 3.640 9.878 ( 0.000 3.494 -3.641) 5.046 10.117 ( 0.000 15.104 -9.263) 17.718 10.499 ( 0.000 -6.362 -17.265) 18.400 10.830 ( 0.000 -0.384 14.688) 14.693 11.199 ( 0.000 -18.391 18.306) 25.949 12.274 ( 0.000 5.670 -5.733) 8.063 12.515 ( 0.000 -5.591 -4.306) 7.057 12.612 ( 0.000 6.279 4.296) 7.608 12.623 ( 0.000 3.203 -1.373) 3.485 12.691 ( 0.000 -0.172 -1.857) 1.864 12.788 ( 0.000 -1.757 3.599) 4.005 ======================= Grid point 61 (26/75) ======================= q-point: ( 0.20 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 1.834 3.701 10.951) 11.705 1.027 ( 0.657 10.437 3.995) 11.195 1.319 ( -5.452 3.121 3.504) 7.193 1.387 ( -5.572 10.866 1.233) 12.274 1.458 ( -0.519 4.456 0.318) 4.498 1.549 ( -1.919 1.881 0.837) 2.815 1.633 ( 3.098 -0.375 6.348) 7.074 1.653 ( 3.134 -3.439 1.894) 5.023 1.768 ( -1.684 0.526 12.926) 13.046 1.859 ( -4.102 -3.264 1.461) 5.441 1.906 ( 3.103 -0.987 2.528) 4.122 1.970 ( -1.247 -3.630 0.541) 3.877 2.068 ( 1.629 -2.603 2.334) 3.857 2.078 ( 4.373 1.014 1.011) 4.601 2.120 ( -0.608 -5.713 -1.653) 5.979 2.212 ( 6.916 7.162 5.018) 11.149 2.294 ( -0.867 -7.068 0.724) 7.158 2.356 ( 2.652 -3.431 3.152) 5.361 2.445 ( 1.455 -6.738 -2.880) 7.471 2.611 ( 0.260 -0.726 4.814) 4.875 2.705 ( -3.093 1.341 -4.539) 5.654 2.814 ( -0.492 -4.047 -2.977) 5.048 2.973 ( -1.333 -0.853 -4.064) 4.362 3.013 ( -4.961 1.916 -3.562) 6.401 3.124 ( 0.718 1.611 4.153) 4.512 3.152 ( 0.946 -1.205 3.829) 4.125 3.191 ( -0.455 -0.507 -0.604) 0.911 3.261 ( -0.274 0.182 -1.083) 1.132 3.438 ( -0.578 -0.313 -4.809) 4.854 3.597 ( -3.165 0.821 0.092) 3.271 3.688 ( 0.939 -3.045 -4.069) 5.168 3.873 ( 1.845 2.595 0.831) 3.291 3.934 ( 2.428 1.042 5.448) 6.055 4.023 ( -0.978 -2.118 -0.207) 2.343 4.834 ( 3.072 -0.052 4.639) 5.564 4.957 ( 0.073 -5.985 5.822) 8.350 5.226 ( 0.274 0.450 -11.475) 11.488 5.238 ( 0.308 0.546 -11.214) 11.232 5.758 ( 10.277 1.392 -3.851) 11.063 5.798 ( 8.594 -0.392 -3.632) 9.338 6.449 ( -5.013 6.181 -7.376) 10.851 6.486 ( -4.211 5.531 -7.054) 9.903 7.001 ( -4.256 2.220 -18.053) 18.681 7.077 ( -4.575 -2.044 -14.249) 15.105 8.349 ( 3.857 2.257 5.971) 7.459 8.592 ( -2.737 -9.397 4.291) 10.686 8.861 ( 1.910 1.695 12.467) 12.726 9.016 ( -2.524 -5.568 13.957) 15.237 9.814 ( -3.467 3.523 -5.134) 7.127 9.863 ( -3.812 5.134 -3.786) 7.431 10.134 ( 2.951 9.556 -5.267) 11.304 10.466 ( -4.202 0.163 -7.749) 8.817 10.885 ( 5.668 -4.662 9.916) 12.337 11.183 ( -1.814 -15.323 15.428) 21.820 12.290 ( 1.562 4.924 -5.151) 7.295 12.471 ( -3.983 -1.436 -2.166) 4.755 12.578 ( -0.366 1.706 -0.534) 1.825 12.640 ( -1.341 1.612 -0.565) 2.172 12.735 ( 4.366 1.033 0.347) 4.500 12.812 ( 1.848 -0.653 2.577) 3.238 ======================= Grid point 62 (27/75) ======================= q-point: ( 0.40 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 4.499 0.448 8.589) 9.706 1.039 ( -0.760 4.125 5.467) 6.891 1.218 ( -2.932 8.297 3.313) 9.403 1.260 ( -5.941 12.077 1.420) 13.533 1.476 ( 1.450 5.168 1.034) 5.466 1.509 ( -2.038 4.223 1.074) 4.811 1.687 ( 2.433 2.205 10.665) 11.159 1.712 ( 1.987 -8.099 3.443) 9.022 1.740 ( -0.300 -1.009 9.950) 10.006 1.791 ( -3.422 -9.069 1.171) 9.764 1.938 ( 0.659 -3.309 1.241) 3.595 1.949 ( -0.775 -3.945 -0.088) 4.021 2.081 ( 0.831 -2.104 -1.416) 2.669 2.101 ( -1.136 -3.148 -2.180) 3.994 2.183 ( 5.011 -2.488 0.719) 5.640 2.253 ( -2.517 -5.288 2.308) 6.295 2.384 ( 8.141 3.954 4.715) 10.205 2.440 ( 4.466 1.415 3.466) 5.828 2.478 ( 3.060 -3.294 -2.428) 5.110 2.590 ( -3.499 3.940 2.063) 5.659 2.646 ( -1.315 1.927 -2.945) 3.757 2.725 ( -8.793 3.367 1.415) 9.521 2.937 ( -0.193 -0.930 -5.400) 5.483 2.955 ( -1.139 -1.499 -4.005) 4.425 3.160 ( 1.814 0.202 2.231) 2.883 3.183 ( 0.010 0.318 0.528) 0.616 3.192 ( 2.123 -3.128 2.408) 4.482 3.238 ( -1.954 -0.527 -1.063) 2.286 3.447 ( 1.802 -1.174 -2.218) 3.089 3.508 ( -4.544 -0.105 -0.283) 4.554 3.751 ( 4.194 -3.972 -3.126) 6.568 3.834 ( -4.247 -3.021 -0.905) 5.290 3.993 ( 2.585 2.936 3.724) 5.401 4.018 ( -0.206 1.762 2.527) 3.088 4.900 ( 3.401 -1.859 5.062) 6.376 4.947 ( -1.377 -4.040 5.484) 6.949 5.235 ( 0.496 0.311 -11.583) 11.598 5.241 ( -0.053 0.395 -11.432) 11.439 5.969 ( 10.183 0.826 -5.415) 11.563 5.997 ( 9.305 1.043 -4.207) 10.265 6.327 ( -5.905 4.817 -6.882) 10.268 6.366 ( -7.765 4.839 -5.872) 10.871 6.941 ( -0.967 1.721 -15.641) 15.765 6.979 ( -4.581 -0.337 -14.251) 14.973 8.437 ( 4.938 -2.233 4.181) 6.845 8.525 ( -4.216 -6.368 3.717) 8.493 8.905 ( 2.616 -0.576 13.203) 13.472 8.959 ( -3.114 -3.000 13.597) 14.268 9.767 ( -1.056 3.952 -7.900) 8.896 9.786 ( -3.068 4.664 -7.760) 9.559 10.225 ( 6.138 5.766 0.236) 8.424 10.352 ( -6.969 4.141 0.436) 8.118 11.012 ( 6.887 -7.702 7.635) 12.847 11.123 ( -4.611 -10.636 10.563) 15.683 12.331 ( 2.804 3.338 -3.851) 5.817 12.394 ( -3.817 1.517 -2.452) 4.784 12.586 ( 0.913 0.143 -0.923) 1.306 12.610 ( -1.557 0.214 -0.615) 1.688 12.807 ( 2.810 1.048 0.712) 3.083 12.833 ( 0.014 0.451 1.467) 1.534 ======================= Grid point 65 (28/75) ======================= q-point: ( 0.00 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( 0.000 -7.806 10.345) 12.960 1.047 ( 0.000 7.806 10.345) 12.960 1.403 ( 0.000 -6.389 0.161) 6.391 1.403 ( 0.000 6.389 0.161) 6.391 1.575 ( 0.000 -2.274 -0.100) 2.276 1.575 ( 0.000 2.274 -0.100) 2.276 1.714 ( 0.000 -0.190 3.632) 3.637 1.714 ( 0.000 0.190 3.632) 3.637 1.811 ( 0.000 -2.048 0.528) 2.115 1.811 ( 0.000 2.048 0.528) 2.115 1.902 ( 0.000 -5.718 11.210) 12.585 1.902 ( 0.000 5.718 11.210) 12.585 1.985 ( 0.000 -2.091 -4.030) 4.540 1.985 ( 0.000 2.091 -4.030) 4.540 2.123 ( 0.000 -6.084 -3.081) 6.820 2.123 ( 0.000 6.084 -3.081) 6.820 2.285 ( 0.000 -1.154 1.795) 2.134 2.285 ( 0.000 1.154 1.795) 2.134 2.474 ( 0.000 -11.449 10.076) 15.251 2.474 ( 0.000 11.449 10.076) 15.251 2.734 ( 0.000 -1.386 -6.124) 6.278 2.734 ( 0.000 1.386 -6.124) 6.278 3.021 ( 0.000 -0.074 -4.025) 4.025 3.021 ( 0.000 0.074 -4.025) 4.025 3.127 ( 0.000 -0.044 5.536) 5.536 3.127 ( 0.000 0.044 5.536) 5.536 3.254 ( 0.000 -0.142 -0.894) 0.906 3.254 ( 0.000 0.142 -0.894) 0.906 3.503 ( 0.000 -2.850 -7.198) 7.742 3.503 ( 0.000 2.850 -7.198) 7.742 3.820 ( 0.000 -0.333 2.042) 2.069 3.820 ( 0.000 0.333 2.042) 2.069 3.953 ( 0.000 -3.139 2.151) 3.805 3.953 ( 0.000 3.139 2.151) 3.805 4.847 ( 0.000 -3.897 5.285) 6.566 4.847 ( 0.000 3.897 5.285) 6.566 5.237 ( 0.000 -0.089 -11.105) 11.105 5.237 ( 0.000 0.089 -11.105) 11.105 5.685 ( 0.000 -1.572 -3.278) 3.635 5.685 ( 0.000 1.572 -3.278) 3.635 6.576 ( 0.000 -0.581 -7.841) 7.862 6.576 ( 0.000 0.581 -7.841) 7.862 7.082 ( 0.000 -1.484 -16.489) 16.556 7.082 ( 0.000 1.484 -16.489) 16.556 8.428 ( 0.000 -7.996 6.805) 10.500 8.428 ( 0.000 7.996 6.805) 10.500 8.924 ( 0.000 -5.218 12.749) 13.776 8.924 ( 0.000 5.218 12.749) 13.776 9.911 ( 0.000 -0.001 -1.930) 1.930 9.911 ( 0.000 0.001 -1.930) 1.930 10.364 ( 0.000 -8.069 -13.221) 15.489 10.364 ( 0.000 8.069 -13.221) 15.489 10.911 ( 0.000 -9.405 16.451) 18.949 10.911 ( 0.000 9.405 16.451) 18.949 12.395 ( 0.000 -6.416 -5.504) 8.453 12.395 ( 0.000 6.416 -5.504) 8.453 12.670 ( 0.000 -0.997 -0.792) 1.273 12.670 ( 0.000 0.997 -0.792) 1.273 12.725 ( 0.000 -4.170 2.729) 4.984 12.725 ( 0.000 4.170 2.729) 4.984 ======================= Grid point 67 (29/75) ======================= q-point: ( 0.20 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( -1.705 -0.000 8.833) 8.996 1.063 ( -0.467 0.000 10.895) 10.905 1.398 ( 0.479 0.000 -0.178) 0.511 1.420 ( 0.939 -0.000 1.018) 1.385 1.547 ( -2.109 0.000 -1.214) 2.433 1.566 ( -1.419 0.000 -0.727) 1.595 1.635 ( -4.913 -0.000 1.699) 5.198 1.663 ( -5.299 0.000 0.015) 5.299 1.819 ( -0.697 -0.000 9.585) 9.610 1.828 ( 0.324 0.000 13.022) 13.026 1.879 ( -1.107 -0.000 0.587) 1.253 1.919 ( 2.379 0.000 0.375) 2.408 1.973 ( -1.659 0.000 1.563) 2.279 1.974 ( 1.332 -0.000 1.612) 2.091 2.175 ( 2.775 -0.000 -2.773) 3.923 2.198 ( 4.189 0.000 -4.337) 6.029 2.283 ( 2.163 0.000 0.953) 2.364 2.338 ( 4.324 0.000 0.567) 4.361 2.482 ( 3.362 0.000 7.506) 8.225 2.525 ( 2.926 -0.000 8.367) 8.864 2.722 ( -0.880 -0.000 -5.689) 5.757 2.756 ( 1.054 0.000 -3.606) 3.757 2.961 ( -3.211 0.000 -4.384) 5.434 3.031 ( -3.151 0.000 -3.226) 4.510 3.114 ( 1.089 0.000 5.188) 5.301 3.151 ( 1.029 0.000 5.860) 5.950 3.206 ( -2.348 0.000 -3.040) 3.841 3.263 ( -0.626 0.000 -0.810) 1.024 3.432 ( -1.867 0.000 -5.077) 5.409 3.594 ( 2.129 0.000 -3.183) 3.830 3.674 ( -5.361 0.000 -1.694) 5.622 3.886 ( -3.895 0.000 -0.976) 4.016 3.958 ( 5.353 0.000 4.816) 7.201 3.997 ( 2.243 0.000 2.845) 3.623 4.854 ( 1.470 -0.000 4.858) 5.075 4.875 ( 1.741 0.000 5.562) 5.828 5.232 ( 0.109 0.000 -11.313) 11.314 5.244 ( 0.266 0.000 -10.971) 10.975 5.773 ( 9.083 0.000 -4.209) 10.011 5.793 ( 10.191 0.000 -3.278) 10.705 6.512 ( -5.838 0.000 -8.443) 10.265 6.542 ( -4.430 0.000 -6.757) 8.079 7.024 ( -4.323 0.000 -15.799) 16.380 7.053 ( -3.795 0.000 -15.875) 16.323 8.431 ( 0.280 -0.000 5.701) 5.708 8.433 ( 0.302 0.000 6.853) 6.859 8.919 ( -0.382 -0.000 13.193) 13.198 8.920 ( -0.338 0.000 12.678) 12.683 9.849 ( -3.277 0.000 -5.472) 6.378 9.910 ( -3.194 -0.000 -4.260) 5.324 10.245 ( -1.750 0.000 -7.429) 7.632 10.479 ( 0.674 0.000 -6.608) 6.642 10.850 ( 1.117 0.000 13.476) 13.522 10.999 ( 2.904 0.000 12.370) 12.706 12.393 ( -0.160 0.000 -5.479) 5.481 12.394 ( -0.149 -0.000 -5.461) 5.463 12.613 ( -2.189 0.000 0.566) 2.261 12.649 ( -3.145 -0.000 1.244) 3.382 12.753 ( 4.062 0.000 0.515) 4.095 12.796 ( 3.228 0.000 1.530) 3.572 ======================= Grid point 69 (30/75) ======================= q-point: ( 0.40 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 0.666 -0.000 8.665) 8.691 1.031 ( -2.429 0.000 9.979) 10.271 1.421 ( 1.609 0.000 0.286) 1.634 1.434 ( 0.336 -0.000 1.395) 1.435 1.517 ( -0.723 -0.000 -1.869) 2.004 1.528 ( -2.052 0.000 -2.197) 3.006 1.567 ( -1.739 -0.000 1.061) 2.037 1.577 ( -3.016 0.000 -0.881) 3.142 1.806 ( -0.223 0.000 13.527) 13.528 1.814 ( -0.968 0.000 14.690) 14.722 1.881 ( 1.058 -0.000 -0.045) 1.058 1.911 ( -1.919 0.000 1.047) 2.186 1.996 ( 1.702 0.000 1.414) 2.213 2.000 ( 0.960 -0.000 2.182) 2.384 2.207 ( 0.959 -0.000 -1.008) 1.392 2.219 ( -0.337 -0.000 -0.255) 0.423 2.363 ( 4.456 0.000 -2.775) 5.250 2.406 ( 0.964 0.000 -2.414) 2.599 2.585 ( 3.989 0.000 3.782) 5.497 2.597 ( 7.256 -0.000 3.326) 7.982 2.682 ( -3.086 0.000 -2.080) 3.722 2.739 ( -3.995 0.000 0.101) 3.997 2.920 ( -0.760 0.000 -5.176) 5.232 2.944 ( -3.710 0.000 -4.016) 5.467 3.152 ( 1.768 0.000 4.312) 4.661 3.163 ( 0.180 0.000 5.703) 5.706 3.193 ( 1.311 -0.000 -1.626) 2.089 3.236 ( -2.158 0.000 -0.897) 2.337 3.431 ( 1.734 0.000 -2.918) 3.395 3.505 ( -6.014 0.000 -0.223) 6.018 3.710 ( 4.370 0.000 -3.850) 5.824 3.798 ( -4.908 0.000 -1.225) 5.059 4.029 ( 1.905 -0.000 3.615) 4.086 4.033 ( 1.210 0.000 3.245) 3.463 4.888 ( 1.580 -0.000 5.059) 5.300 4.899 ( 0.481 0.000 5.430) 5.451 5.239 ( 0.496 0.000 -11.396) 11.406 5.246 ( -0.124 0.000 -11.200) 11.200 5.978 ( 10.471 0.000 -5.511) 11.833 6.008 ( 9.361 0.000 -4.238) 10.276 6.377 ( -6.376 0.000 -7.519) 9.859 6.414 ( -8.138 0.000 -5.691) 9.930 6.958 ( -1.756 0.000 -14.937) 15.039 6.974 ( -3.322 0.000 -15.019) 15.382 8.436 ( 0.177 -0.000 5.042) 5.045 8.437 ( 0.097 0.000 5.749) 5.749 8.913 ( -0.135 -0.000 13.462) 13.462 8.914 ( -0.227 0.000 13.129) 13.131 9.807 ( -0.782 0.000 -8.624) 8.659 9.832 ( -3.461 0.000 -9.077) 9.714 10.288 ( 5.048 0.000 1.354) 5.226 10.403 ( -6.441 0.000 2.907) 7.067 10.934 ( 5.461 0.000 6.557) 8.533 11.008 ( -1.924 0.000 8.105) 8.330 12.390 ( -0.074 0.000 -5.441) 5.441 12.391 ( -0.137 -0.000 -5.435) 5.437 12.590 ( -0.233 0.000 1.226) 1.248 12.603 ( -1.585 -0.000 1.527) 2.201 12.817 ( 2.365 0.000 0.307) 2.384 12.834 ( 0.642 0.000 0.805) 1.029 ======================= Grid point 90 (31/75) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.467 ( 0.000 0.000 9.858) 9.858 0.745 ( 0.000 0.000 16.197) 16.197 1.239 ( 0.000 0.000 -3.550) 3.550 1.332 ( 0.000 0.000 -7.245) 7.245 1.375 ( 0.000 0.000 14.411) 14.411 1.474 ( 0.000 0.000 24.647) 24.647 1.782 ( 0.000 0.000 3.988) 3.988 1.811 ( 0.000 0.000 6.096) 6.096 1.869 ( 0.000 0.000 0.278) 0.278 1.968 ( 0.000 0.000 16.937) 16.937 2.107 ( 0.000 0.000 -2.299) 2.299 2.235 ( 0.000 0.000 -2.495) 2.495 2.282 ( 0.000 0.000 -2.777) 2.777 2.300 ( 0.000 0.000 -1.642) 1.642 2.369 ( 0.000 0.000 5.551) 5.551 2.453 ( 0.000 0.000 2.527) 2.527 2.462 ( 0.000 0.000 6.618) 6.618 2.515 ( 0.000 0.000 -1.805) 1.805 2.534 ( 0.000 0.000 -4.326) 4.326 2.540 ( 0.000 0.000 7.711) 7.711 2.848 ( 0.000 0.000 3.658) 3.658 2.887 ( 0.000 0.000 -0.331) 0.331 2.913 ( 0.000 0.000 0.420) 0.420 2.981 ( 0.000 0.000 0.517) 0.517 3.045 ( 0.000 0.000 -2.980) 2.980 3.060 ( 0.000 0.000 -2.198) 2.198 3.240 ( 0.000 0.000 1.183) 1.183 3.415 ( 0.000 0.000 -5.094) 5.094 3.502 ( 0.000 0.000 1.625) 1.625 3.559 ( 0.000 0.000 10.203) 10.203 3.621 ( 0.000 0.000 -1.771) 1.771 3.796 ( 0.000 0.000 7.881) 7.881 3.951 ( 0.000 0.000 -4.208) 4.208 3.975 ( 0.000 0.000 -2.455) 2.455 4.869 ( 0.000 0.000 -17.038) 17.038 4.873 ( 0.000 0.000 -15.313) 15.313 4.974 ( 0.000 0.000 0.171) 0.171 5.487 ( 0.000 0.000 -5.267) 5.267 5.642 ( 0.000 0.000 -5.877) 5.877 5.688 ( 0.000 0.000 -7.366) 7.366 5.749 ( 0.000 0.000 9.635) 9.635 6.006 ( 0.000 0.000 -9.543) 9.543 6.189 ( 0.000 0.000 -11.074) 11.074 7.052 ( 0.000 0.000 -14.769) 14.769 8.357 ( 0.000 0.000 8.582) 8.582 8.795 ( 0.000 0.000 2.219) 2.219 8.932 ( 0.000 0.000 -2.227) 2.227 9.256 ( 0.000 0.000 -11.631) 11.631 9.384 ( 0.000 0.000 1.350) 1.350 9.714 ( 0.000 0.000 -2.389) 2.389 9.868 ( 0.000 0.000 14.733) 14.733 10.820 ( 0.000 0.000 -2.084) 2.084 11.302 ( 0.000 0.000 16.797) 16.797 11.999 ( 0.000 0.000 -4.934) 4.934 12.212 ( 0.000 0.000 2.153) 2.153 12.486 ( 0.000 0.000 5.753) 5.753 12.504 ( 0.000 0.000 8.136) 8.136 12.533 ( 0.000 0.000 -3.982) 3.982 12.603 ( 0.000 0.000 -2.634) 2.634 13.254 ( 0.000 0.000 -7.957) 7.957 ======================= Grid point 91 (32/75) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 15.683 0.000 5.384) 16.581 0.812 ( 6.671 0.000 14.264) 15.747 1.239 ( -1.122 0.000 0.026) 1.123 1.293 ( -4.475 0.000 -2.631) 5.191 1.377 ( 0.918 0.000 11.784) 11.819 1.504 ( 2.133 0.000 20.957) 21.065 1.721 ( -4.070 0.000 1.772) 4.439 1.766 ( 0.240 0.000 4.775) 4.781 1.941 ( 2.898 0.000 1.458) 3.244 2.018 ( 4.613 0.000 17.094) 17.705 2.081 ( -4.177 0.000 -2.744) 4.998 2.206 ( -1.390 0.000 -2.025) 2.456 2.208 ( -2.426 0.000 -2.534) 3.508 2.336 ( -1.108 0.000 0.703) 1.312 2.394 ( 3.942 0.000 -4.140) 5.716 2.408 ( -3.113 0.000 5.636) 6.439 2.463 ( -1.130 0.000 5.764) 5.873 2.523 ( 0.174 0.000 0.390) 0.427 2.567 ( 2.191 0.000 -1.836) 2.859 2.567 ( 1.296 0.000 4.704) 4.879 2.638 ( -14.605 0.000 5.456) 15.591 2.747 ( -9.022 0.000 3.284) 9.601 2.900 ( 1.544 0.000 0.868) 1.771 3.038 ( -2.026 0.000 -1.151) 2.330 3.153 ( 7.625 0.000 -1.127) 7.707 3.157 ( 7.674 0.000 -1.547) 7.829 3.230 ( -0.063 0.000 1.887) 1.888 3.435 ( 1.933 0.000 -4.716) 5.097 3.482 ( -5.269 0.000 4.801) 7.128 3.508 ( 0.406 0.000 0.774) 0.874 3.700 ( 5.062 0.000 2.782) 5.776 3.810 ( 0.964 0.000 6.419) 6.491 3.945 ( -0.532 0.000 -3.956) 3.991 3.965 ( -0.918 0.000 -2.390) 2.560 4.871 ( 0.232 0.000 -16.919) 16.920 4.877 ( 0.215 0.000 -17.127) 17.128 5.045 ( 7.432 0.000 2.625) 7.882 5.513 ( 4.550 0.000 -6.103) 7.613 5.657 ( -4.884 0.000 7.567) 9.006 5.719 ( 3.270 0.000 -4.948) 5.931 5.893 ( 10.710 0.000 -9.723) 14.465 5.988 ( 4.543 0.000 -11.349) 12.225 6.146 ( -4.550 0.000 -10.410) 11.361 6.961 ( -9.491 0.000 -14.711) 17.507 8.448 ( 9.056 0.000 5.159) 10.422 8.800 ( 0.609 0.000 1.637) 1.747 8.907 ( -2.282 0.000 -2.071) 3.081 9.145 ( -10.101 0.000 -9.816) 14.085 9.437 ( 5.237 0.000 2.747) 5.914 9.810 ( 8.687 0.000 -1.743) 8.861 9.825 ( -4.483 0.000 13.371) 14.103 10.577 ( -17.805 0.000 4.449) 18.353 11.571 ( 20.720 0.000 9.413) 22.758 12.028 ( 2.952 0.000 -3.868) 4.866 12.208 ( -0.710 0.000 1.755) 1.894 12.479 ( -0.762 0.000 6.366) 6.412 12.489 ( -1.237 0.000 7.174) 7.280 12.495 ( -4.354 0.000 -3.862) 5.820 12.619 ( 1.512 0.000 -2.055) 2.551 13.068 ( -16.581 0.000 -0.982) 16.611 ======================= Grid point 92 (33/75) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 13.695 0.000 3.422) 14.116 0.975 ( 9.874 0.000 10.689) 14.551 1.153 ( -7.976 0.000 6.687) 10.408 1.161 ( -9.307 0.000 3.102) 9.810 1.422 ( 3.620 0.000 8.114) 8.885 1.494 ( -3.232 0.000 10.490) 10.976 1.729 ( 5.012 0.000 -1.406) 5.205 1.869 ( -8.372 0.000 -0.607) 8.394 1.875 ( 11.146 0.000 6.370) 12.838 2.081 ( -5.270 0.000 9.285) 10.676 2.087 ( 4.164 0.000 -3.243) 5.278 2.165 ( 3.669 0.000 6.165) 7.174 2.165 ( -3.515 0.000 -4.333) 5.580 2.332 ( -11.697 0.000 10.978) 16.042 2.365 ( 3.230 0.000 -1.929) 3.762 2.378 ( 0.828 0.000 7.491) 7.536 2.417 ( -1.495 0.000 -4.127) 4.389 2.440 ( -5.215 0.000 4.930) 7.177 2.545 ( 1.964 0.000 0.971) 2.191 2.576 ( -0.987 0.000 -0.793) 1.266 2.588 ( 1.609 0.000 5.753) 5.973 2.635 ( -3.404 0.000 2.742) 4.371 2.944 ( 2.775 0.000 2.217) 3.552 2.994 ( -2.518 0.000 1.046) 2.726 3.249 ( 1.767 0.000 -0.726) 1.910 3.252 ( 2.004 0.000 -1.069) 2.271 3.274 ( 5.477 0.000 1.674) 5.727 3.378 ( -5.621 0.000 2.925) 6.337 3.476 ( 2.136 0.000 -3.411) 4.025 3.506 ( -0.830 0.000 -1.277) 1.523 3.780 ( 3.144 0.000 3.869) 4.986 3.816 ( -0.656 0.000 4.700) 4.746 3.938 ( -0.016 0.000 -3.225) 3.225 3.947 ( -0.837 0.000 -2.545) 2.679 4.876 ( 0.253 0.000 -17.302) 17.304 4.879 ( -0.047 0.000 -17.505) 17.505 5.237 ( 12.187 0.000 5.427) 13.341 5.475 ( -12.121 0.000 8.064) 14.559 5.650 ( 9.015 0.000 -7.653) 11.825 5.820 ( -8.201 0.000 -8.508) 11.817 5.855 ( 8.950 0.000 -8.206) 12.142 6.023 ( -8.169 0.000 -9.171) 12.281 6.340 ( 21.204 0.000 -15.015) 25.982 6.707 ( -16.984 0.000 -14.815) 22.538 8.666 ( 13.195 0.000 -1.206) 13.250 8.820 ( 1.581 0.000 0.234) 1.599 8.859 ( -2.486 0.000 -1.230) 2.774 8.920 ( -13.181 0.000 -6.295) 14.607 9.564 ( 7.672 0.000 6.054) 9.773 9.710 ( -7.333 0.000 10.008) 12.408 10.006 ( 11.898 0.000 1.236) 11.962 10.261 ( -15.180 0.000 4.639) 15.873 11.973 ( 21.025 0.000 5.408) 21.709 12.100 ( 4.349 0.000 -1.516) 4.605 12.174 ( -3.019 0.000 0.575) 3.074 12.327 ( -14.665 0.000 0.036) 14.665 12.464 ( -0.390 0.000 6.834) 6.845 12.469 ( -0.789 0.000 6.037) 6.089 12.662 ( 3.387 0.000 -0.466) 3.419 12.781 ( -10.763 0.000 2.734) 11.105 ======================= Grid point 95 (34/75) ======================= q-point: ( 0.00 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 0.000 11.415 7.892) 13.877 0.817 ( 0.000 7.060 13.291) 15.049 1.240 ( 0.000 0.869 -1.911) 2.099 1.279 ( 0.000 -4.321 -2.649) 5.068 1.435 ( 0.000 5.195 11.969) 13.048 1.547 ( 0.000 6.237 17.569) 18.643 1.749 ( 0.000 -2.666 4.938) 5.612 1.822 ( 0.000 1.123 3.821) 3.982 1.861 ( 0.000 -0.941 -2.057) 2.262 1.955 ( 0.000 -0.072 18.339) 18.339 2.020 ( 0.000 -7.642 0.144) 7.643 2.193 ( 0.000 -2.071 0.972) 2.288 2.229 ( 0.000 -4.877 0.897) 4.959 2.331 ( 0.000 -2.853 1.739) 3.341 2.353 ( 0.000 -9.998 -0.781) 10.028 2.394 ( 0.000 4.719 -0.441) 4.739 2.430 ( 0.000 -3.555 2.886) 4.579 2.457 ( 0.000 0.438 3.020) 3.052 2.562 ( 0.000 3.192 1.533) 3.541 2.598 ( 0.000 -0.530 2.287) 2.347 2.854 ( 0.000 0.075 0.407) 0.413 2.882 ( 0.000 -1.016 0.152) 1.028 2.899 ( 0.000 -8.439 -3.451) 9.117 2.955 ( 0.000 2.856 -1.662) 3.304 3.051 ( 0.000 7.070 1.907) 7.322 3.124 ( 0.000 0.082 -1.379) 1.382 3.234 ( 0.000 -0.154 2.596) 2.601 3.341 ( 0.000 -3.622 -2.167) 4.220 3.428 ( 0.000 -5.548 1.873) 5.856 3.645 ( 0.000 0.351 0.274) 0.445 3.656 ( 0.000 6.822 5.660) 8.864 3.784 ( 0.000 -0.941 3.322) 3.453 3.959 ( 0.000 -1.220 -0.232) 1.242 3.986 ( 0.000 2.527 -5.414) 5.975 4.884 ( 0.000 1.108 -14.908) 14.950 4.885 ( 0.000 1.414 -17.051) 17.109 4.953 ( 0.000 -1.934 0.509) 1.999 5.467 ( 0.000 -11.417 4.744) 12.363 5.493 ( 0.000 0.803 -5.393) 5.452 5.645 ( 0.000 -0.530 -7.060) 7.080 5.967 ( 0.000 12.095 -1.252) 12.160 6.061 ( 0.000 5.540 -9.257) 10.789 6.317 ( 0.000 10.511 -16.436) 19.510 7.000 ( 0.000 -4.760 -15.086) 15.819 8.375 ( 0.000 1.883 9.384) 9.571 8.886 ( 0.000 7.758 5.124) 9.298 8.914 ( 0.000 -1.787 -1.024) 2.060 9.341 ( 0.000 7.415 -9.790) 12.281 9.423 ( 0.000 4.555 -2.134) 5.030 9.725 ( 0.000 1.129 -3.274) 3.463 9.807 ( 0.000 -5.498 13.115) 14.221 10.683 ( 0.000 -12.333 -2.995) 12.691 11.272 ( 0.000 -2.782 17.102) 17.327 12.015 ( 0.000 1.611 -5.403) 5.638 12.184 ( 0.000 -6.355 4.540) 7.810 12.452 ( 0.000 -0.984 1.886) 2.127 12.508 ( 0.000 2.211 4.757) 5.246 12.589 ( 0.000 2.965 0.652) 3.036 12.620 ( 0.000 1.582 -1.843) 2.429 13.092 ( 0.000 -12.977 -2.052) 13.138 ======================= Grid point 96 (35/75) ======================= q-point: ( 0.20 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( 9.166 4.883 7.535) 12.831 0.893 ( 7.221 7.113 10.465) 14.569 1.228 ( -2.553 -0.583 1.199) 2.880 1.267 ( -1.749 -1.835 -1.660) 3.030 1.424 ( -0.411 4.227 11.734) 12.479 1.572 ( 0.738 5.433 15.046) 16.014 1.700 ( -0.971 -1.064 3.075) 3.396 1.785 ( -0.227 1.284 1.704) 2.146 1.930 ( 3.286 -1.239 0.689) 3.579 2.004 ( 2.711 -1.032 10.754) 11.139 2.035 ( 1.688 -3.701 5.112) 6.533 2.146 ( -3.502 -3.395 2.249) 5.371 2.219 ( -1.806 -2.274 -1.347) 3.201 2.291 ( -2.475 -5.443 0.746) 6.026 2.335 ( -0.139 -4.305 -0.055) 4.308 2.379 ( -2.336 -3.891 2.772) 5.318 2.420 ( -0.010 0.558 1.966) 2.044 2.480 ( 1.682 -2.239 1.143) 3.025 2.589 ( 0.586 3.673 0.624) 3.772 2.630 ( 2.601 -0.630 1.892) 3.277 2.717 ( -9.069 2.144 -0.574) 9.336 2.752 ( -12.360 4.387 6.324) 14.560 2.881 ( 1.004 -1.752 0.178) 2.027 2.959 ( 0.807 -5.299 -0.682) 5.403 3.168 ( 4.220 -0.025 -0.969) 4.330 3.174 ( 5.112 -0.006 -1.959) 5.474 3.235 ( 0.967 0.909 2.963) 3.246 3.353 ( 0.336 -2.750 0.569) 2.829 3.434 ( 0.978 -4.686 -0.708) 4.839 3.567 ( -3.558 2.234 1.612) 4.500 3.748 ( 4.694 3.461 3.505) 6.804 3.804 ( 1.743 -0.162 1.999) 2.657 3.957 ( -0.241 -0.402 -0.185) 0.504 3.972 ( -1.260 1.972 -4.576) 5.140 4.885 ( 0.182 1.231 -16.950) 16.995 4.890 ( 0.255 1.274 -17.219) 17.268 5.018 ( 6.700 -2.481 3.460) 7.938 5.414 ( -1.481 -8.628 1.996) 8.979 5.632 ( 7.357 -0.857 -1.261) 7.513 5.705 ( 5.968 -0.609 -7.132) 9.319 5.987 ( 0.046 7.549 -6.578) 10.013 6.040 ( -0.040 5.754 -7.662) 9.582 6.294 ( -0.861 11.128 -16.924) 20.273 6.920 ( -8.346 -3.795 -15.075) 17.644 8.450 ( 7.439 0.552 6.722) 10.042 8.848 ( -2.860 0.612 2.262) 3.698 8.933 ( 0.984 5.666 0.543) 5.777 9.231 ( -9.282 7.327 -7.530) 14.019 9.461 ( 3.567 2.994 -0.708) 4.710 9.743 ( -2.056 -5.559 9.379) 11.095 9.848 ( 6.839 1.763 -0.035) 7.062 10.510 ( -14.046 -6.556 1.302) 15.555 11.456 ( 15.054 -9.095 12.459) 21.554 12.038 ( 1.431 -1.423 -2.886) 3.522 12.162 ( -1.561 -5.860 3.567) 7.035 12.438 ( -1.732 0.037 -0.099) 1.735 12.496 ( -1.161 1.326 5.241) 5.529 12.554 ( -2.726 2.347 1.117) 3.767 12.652 ( 2.438 3.099 -1.030) 4.075 12.982 ( -9.725 -6.760 0.524) 11.855 ======================= Grid point 97 (36/75) ======================= q-point: ( 0.40 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 11.627 -0.993 6.730) 13.471 1.049 ( 8.380 4.466 7.248) 11.945 1.106 ( -9.560 -2.026 4.821) 10.897 1.195 ( -6.113 1.998 4.126) 7.641 1.447 ( 2.839 2.346 8.767) 9.509 1.520 ( -4.401 1.754 8.691) 9.898 1.764 ( 5.683 3.109 -1.077) 6.567 1.884 ( 6.425 0.622 0.463) 6.472 1.893 ( -3.082 1.661 2.021) 4.042 2.035 ( 3.189 -3.535 1.611) 5.026 2.068 ( -5.696 -4.350 -1.829) 7.397 2.105 ( -0.250 0.385 13.333) 13.341 2.191 ( 2.038 -2.401 -3.398) 4.633 2.269 ( -2.931 -7.515 -2.450) 8.430 2.302 ( 1.383 -2.453 9.444) 9.855 2.379 ( 0.903 -1.483 2.362) 2.931 2.442 ( 0.834 1.105 0.253) 1.407 2.466 ( -6.149 2.968 8.068) 10.569 2.521 ( -3.209 0.876 2.629) 4.241 2.550 ( -4.288 0.440 0.662) 4.361 2.648 ( 0.540 1.493 2.027) 2.575 2.664 ( -0.643 1.113 1.114) 1.700 2.914 ( 2.153 -2.630 2.085) 3.988 2.949 ( -1.398 -3.626 1.469) 4.154 3.234 ( 2.280 -2.617 -1.016) 3.616 3.239 ( 2.145 -1.965 -0.569) 2.964 3.272 ( 2.242 0.501 1.278) 2.629 3.326 ( -2.902 -1.656 2.207) 4.004 3.469 ( 2.304 -2.072 -1.756) 3.562 3.513 ( -2.411 0.075 0.171) 2.418 3.816 ( 2.354 2.099 2.063) 3.769 3.832 ( 0.656 1.821 1.514) 2.457 3.949 ( -0.482 0.452 -1.890) 2.002 3.951 ( -0.627 1.304 -1.405) 2.017 4.889 ( 0.249 1.218 -17.406) 17.450 4.892 ( -0.044 1.263 -17.483) 17.529 5.183 ( 9.920 -4.616 5.868) 12.416 5.350 ( -6.556 -8.574 6.053) 12.375 5.751 ( 6.486 5.729 -6.027) 10.546 5.835 ( 4.461 0.289 -8.835) 9.902 5.916 ( -2.567 6.592 -7.427) 10.257 6.018 ( -5.879 1.264 -7.390) 9.528 6.413 ( 13.716 5.785 -16.891) 22.514 6.698 ( -14.487 -0.843 -15.417) 21.173 8.623 ( 9.809 -2.440 2.093) 10.322 8.775 ( -5.603 -3.365 0.703) 6.574 8.958 ( 2.364 9.394 -0.555) 9.702 9.054 ( -8.102 9.309 -3.893) 12.940 9.552 ( 5.745 -0.847 4.039) 7.074 9.663 ( -5.576 -4.137 8.703) 11.133 10.021 ( 10.683 1.433 -0.521) 10.791 10.245 ( -13.150 -1.370 1.854) 13.351 11.745 ( 14.464 -15.046 9.830) 23.070 11.972 ( -8.867 -14.440 6.920) 18.304 12.208 ( 6.519 2.113 -2.615) 7.335 12.353 ( -7.387 0.576 -2.387) 7.785 12.485 ( 0.501 2.153 4.697) 5.192 12.509 ( -1.809 3.221 3.115) 4.833 12.709 ( 3.803 4.092 0.065) 5.586 12.809 ( -7.305 2.157 1.514) 7.765 ======================= Grid point 100 (37/75) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 0.000 14.226 5.830) 15.374 0.998 ( 0.000 10.239 8.481) 13.295 1.220 ( 0.000 0.028 3.211) 3.211 1.295 ( 0.000 4.951 -2.201) 5.419 1.543 ( 0.000 5.005 8.562) 9.918 1.639 ( 0.000 1.966 5.437) 5.781 1.703 ( 0.000 -2.104 6.308) 6.649 1.822 ( 0.000 -5.976 0.387) 5.989 1.834 ( 0.000 -1.253 -4.925) 5.081 1.855 ( 0.000 -2.997 4.581) 5.474 2.047 ( 0.000 8.134 15.066) 17.121 2.102 ( 0.000 -7.858 4.061) 8.846 2.150 ( 0.000 -2.200 4.914) 5.384 2.183 ( 0.000 -6.153 -0.534) 6.176 2.255 ( 0.000 -4.370 1.605) 4.656 2.332 ( 0.000 -6.588 3.649) 7.531 2.441 ( 0.000 -0.937 -3.183) 3.318 2.474 ( 0.000 1.438 8.808) 8.925 2.492 ( 0.000 -7.290 -0.294) 7.295 2.657 ( 0.000 4.234 3.064) 5.226 2.720 ( 0.000 -8.912 -3.387) 9.534 2.841 ( 0.000 -1.893 -2.201) 2.903 2.867 ( 0.000 -0.264 0.271) 0.378 2.977 ( 0.000 -1.604 -4.980) 5.232 3.120 ( 0.000 1.986 -0.345) 2.016 3.175 ( 0.000 3.522 -1.540) 3.844 3.231 ( 0.000 -0.472 2.977) 3.014 3.315 ( 0.000 0.298 -2.784) 2.800 3.345 ( 0.000 -1.731 7.367) 7.568 3.619 ( 0.000 -2.790 -1.074) 2.989 3.740 ( 0.000 -3.261 -0.771) 3.351 3.780 ( 0.000 5.337 3.186) 6.216 3.960 ( 0.000 1.612 2.991) 3.397 4.021 ( 0.000 0.938 -3.624) 3.743 4.907 ( 0.000 -0.920 -14.930) 14.959 4.913 ( 0.000 1.160 -17.424) 17.462 4.921 ( 0.000 1.191 2.377) 2.659 5.266 ( 0.000 -8.925 8.096) 12.050 5.520 ( 0.000 1.790 -5.721) 5.995 5.634 ( 0.000 -0.627 -6.222) 6.254 6.181 ( 0.000 9.437 -5.689) 11.019 6.198 ( 0.000 7.632 -9.951) 12.541 6.513 ( 0.000 8.396 -20.353) 22.016 6.894 ( 0.000 -5.488 -15.914) 16.834 8.428 ( 0.000 3.462 11.142) 11.667 8.857 ( 0.000 -4.276 2.955) 5.198 9.024 ( 0.000 5.355 11.360) 12.559 9.446 ( 0.000 -0.343 5.154) 5.166 9.590 ( 0.000 12.370 -9.622) 15.672 9.732 ( 0.000 1.109 -0.680) 1.301 9.757 ( 0.000 2.176 -5.119) 5.562 10.414 ( 0.000 -13.550 -6.502) 15.029 11.210 ( 0.000 -3.124 17.725) 17.999 11.921 ( 0.000 -18.222 12.348) 22.012 12.061 ( 0.000 3.086 -6.479) 7.176 12.466 ( 0.000 -0.041 -4.320) 4.320 12.570 ( 0.000 3.860 2.179) 4.433 12.619 ( 0.000 -0.004 2.446) 2.446 12.657 ( 0.000 2.102 0.164) 2.109 12.891 ( 0.000 -5.804 0.641) 5.840 ======================= Grid point 101 (38/75) ======================= q-point: ( 0.20 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 2.019 11.592 6.127) 13.266 1.042 ( 3.611 6.866 7.813) 11.010 1.235 ( -1.726 2.733 1.742) 3.672 1.275 ( -0.830 3.187 0.697) 3.367 1.510 ( -2.144 3.666 8.607) 9.597 1.631 ( -4.251 -0.219 7.180) 8.347 1.701 ( 4.386 0.519 3.504) 5.638 1.807 ( 1.137 0.755 -2.585) 2.923 1.882 ( 3.001 -5.880 4.481) 7.979 1.912 ( 3.790 -3.175 -3.141) 5.858 2.037 ( -2.160 0.914 8.834) 9.140 2.103 ( -1.480 -7.559 1.250) 7.803 2.126 ( -1.986 -4.455 2.405) 5.438 2.179 ( 1.719 3.043 8.315) 9.020 2.268 ( 1.503 -3.772 1.164) 4.223 2.295 ( -2.925 -4.843 6.176) 8.376 2.436 ( 0.634 -0.196 -0.148) 0.680 2.450 ( -0.720 -2.983 -0.387) 3.093 2.557 ( 3.930 -3.919 4.244) 6.987 2.645 ( -4.378 -0.236 -2.152) 4.884 2.671 ( -1.209 -2.273 1.676) 3.072 2.848 ( -0.324 -1.234 -1.268) 1.799 2.867 ( -2.424 -0.843 3.133) 4.050 2.889 ( -6.200 2.229 -3.240) 7.342 3.119 ( 2.409 -1.440 0.159) 2.811 3.200 ( 1.070 0.776 -2.729) 3.032 3.240 ( 1.056 -0.393 2.758) 2.980 3.342 ( -0.499 -1.568 6.255) 6.468 3.366 ( 3.677 0.213 -2.018) 4.199 3.574 ( -4.119 -0.437 -0.137) 4.144 3.732 ( 1.790 -4.971 -2.142) 5.701 3.846 ( 3.250 3.123 1.485) 4.746 3.971 ( 0.777 1.990 1.936) 2.883 4.009 ( -0.776 1.892 -1.337) 2.443 4.910 ( 0.175 0.889 -18.471) 18.493 4.918 ( 0.295 1.132 -18.083) 18.121 4.971 ( 5.267 -1.297 7.156) 8.980 5.243 ( -1.709 -7.996 7.295) 10.958 5.635 ( 9.876 0.886 -5.231) 11.211 5.698 ( 6.584 -0.149 -6.596) 9.320 6.142 ( -3.765 7.624 -8.281) 11.869 6.183 ( -2.127 7.829 -7.606) 11.120 6.489 ( -1.467 8.061 -20.022) 21.633 6.834 ( -6.242 -4.562 -15.960) 17.734 8.476 ( 4.761 2.063 9.608) 10.920 8.811 ( -4.102 -3.508 3.872) 6.642 9.063 ( 3.154 5.102 9.739) 11.438 9.357 ( -7.619 3.022 3.148) 8.781 9.573 ( -2.103 7.859 -8.425) 11.712 9.645 ( -3.133 -1.826 2.012) 4.147 9.900 ( 8.699 3.792 -4.581) 10.538 10.356 ( -5.607 -7.780 -5.099) 10.861 11.290 ( 7.732 -7.128 15.998) 19.145 11.838 ( -7.434 -16.588 11.921) 21.738 12.115 ( 4.528 1.067 -5.252) 7.016 12.442 ( -3.499 -1.584 -5.039) 6.335 12.540 ( -1.499 3.147 4.163) 5.430 12.590 ( -1.196 1.792 0.554) 2.225 12.716 ( 3.793 2.833 0.497) 4.760 12.879 ( -1.266 -3.046 0.513) 3.338 ======================= Grid point 102 (39/75) ======================= q-point: ( 0.40 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 7.350 6.894 5.567) 11.513 1.096 ( -4.152 2.555 6.243) 7.921 1.150 ( 1.232 4.716 3.459) 5.977 1.242 ( -4.337 2.861 3.514) 6.272 1.499 ( 1.039 2.292 7.797) 8.193 1.544 ( -3.777 0.622 7.184) 8.140 1.820 ( 6.591 1.024 2.243) 7.037 1.859 ( 3.652 -2.306 -4.158) 5.995 1.919 ( -1.753 -2.444 -1.558) 3.388 1.949 ( -2.641 -3.244 3.368) 5.371 2.000 ( 4.145 -0.425 5.606) 6.985 2.072 ( -0.316 -5.848 1.110) 5.960 2.089 ( -1.530 -8.382 -0.213) 8.523 2.136 ( -6.903 -1.292 3.805) 7.987 2.323 ( 3.828 -2.692 -0.771) 4.743 2.333 ( 4.980 3.121 8.453) 10.295 2.435 ( 0.380 -2.830 2.250) 3.636 2.484 ( 3.840 0.869 0.881) 4.035 2.534 ( -5.354 0.346 0.643) 5.404 2.625 ( 3.011 -1.698 2.950) 4.544 2.634 ( -6.962 0.627 -0.102) 6.991 2.682 ( -5.829 4.515 6.820) 10.044 2.863 ( 0.721 -1.952 -0.675) 2.188 2.876 ( -0.414 -3.876 0.460) 3.925 3.178 ( 2.921 -1.979 -0.354) 3.546 3.209 ( -0.306 -1.123 -1.181) 1.658 3.271 ( 2.120 -0.315 2.670) 3.424 3.315 ( -2.246 -0.230 4.346) 4.897 3.430 ( 3.240 -1.471 -1.305) 3.790 3.496 ( -3.831 -1.113 -0.509) 4.022 3.791 ( 3.775 -4.032 -2.817) 6.201 3.855 ( -2.289 -1.240 -2.003) 3.285 3.988 ( 1.257 3.786 2.173) 4.542 4.004 ( -0.263 3.820 2.000) 4.319 4.915 ( 0.337 1.149 -18.148) 18.187 4.920 ( -0.105 1.255 -18.056) 18.100 5.093 ( 6.749 -3.816 7.978) 11.125 5.197 ( -3.782 -6.593 7.974) 11.016 5.814 ( 8.123 1.342 -7.599) 11.203 5.850 ( 6.644 1.321 -7.929) 10.429 6.057 ( -3.678 6.789 -7.651) 10.870 6.103 ( -5.999 6.487 -6.985) 11.263 6.518 ( 5.507 4.356 -18.569) 19.852 6.675 ( -9.679 -1.441 -16.584) 19.256 8.591 ( 6.893 -0.924 6.673) 9.638 8.716 ( -5.940 -2.953 4.747) 8.157 9.125 ( 3.561 6.022 6.756) 9.725 9.215 ( -6.447 5.602 3.826) 9.359 9.553 ( 0.681 1.271 -3.171) 3.483 9.592 ( -2.835 -1.525 0.992) 3.369 10.066 ( 8.698 3.360 -4.114) 10.191 10.224 ( -7.949 -0.126 -3.909) 8.859 11.469 ( 10.557 -12.495 14.071) 21.577 11.668 ( -10.156 -15.494 13.071) 22.673 12.215 ( 6.051 -0.262 -4.806) 7.732 12.337 ( -6.584 -1.733 -4.193) 7.996 12.542 ( 1.088 3.053 2.178) 3.905 12.567 ( -1.335 2.640 1.168) 3.180 12.785 ( 3.459 3.049 0.196) 4.615 12.843 ( -2.554 1.121 0.273) 2.802 ======================= Grid point 105 (40/75) ======================= q-point: ( 0.00 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 0.000 12.839 5.407) 13.931 1.154 ( 0.000 6.462 11.552) 13.236 1.339 ( 0.000 10.278 -1.351) 10.366 1.421 ( 0.000 6.589 -3.761) 7.587 1.551 ( 0.000 -6.507 5.399) 8.455 1.602 ( 0.000 -6.677 1.674) 6.883 1.689 ( 0.000 3.559 6.255) 7.197 1.696 ( 0.000 -1.982 3.989) 4.454 1.844 ( 0.000 2.214 -4.943) 5.416 1.861 ( 0.000 1.068 -0.109) 1.074 1.963 ( 0.000 -6.914 0.960) 6.981 2.048 ( 0.000 -5.009 5.390) 7.358 2.086 ( 0.000 -4.933 -2.214) 5.408 2.105 ( 0.000 -7.406 -3.383) 8.142 2.213 ( 0.000 -2.406 12.492) 12.722 2.276 ( 0.000 3.473 5.327) 6.359 2.360 ( 0.000 -5.362 0.731) 5.411 2.402 ( 0.000 -0.429 2.708) 2.742 2.474 ( 0.000 -1.119 13.436) 13.483 2.624 ( 0.000 1.541 -0.730) 1.705 2.690 ( 0.000 -2.089 -1.757) 2.729 2.799 ( 0.000 -2.231 5.246) 5.700 2.867 ( 0.000 0.978 -4.911) 5.007 2.941 ( 0.000 -1.621 -5.696) 5.922 3.180 ( 0.000 3.089 -2.166) 3.773 3.197 ( 0.000 0.123 -2.998) 3.001 3.219 ( 0.000 -0.338 2.797) 2.817 3.325 ( 0.000 -2.058 9.197) 9.425 3.334 ( 0.000 1.655 -2.853) 3.298 3.508 ( 0.000 -7.535 -4.722) 8.892 3.744 ( 0.000 3.607 0.430) 3.632 3.847 ( 0.000 1.110 -0.127) 1.117 4.000 ( 0.000 1.915 3.809) 4.263 4.029 ( 0.000 0.071 1.736) 1.737 4.887 ( 0.000 -0.256 -7.285) 7.290 4.920 ( 0.000 -0.517 -16.866) 16.874 4.969 ( 0.000 2.888 -3.281) 4.371 5.122 ( 0.000 -5.865 8.432) 10.271 5.558 ( 0.000 1.982 -5.827) 6.155 5.619 ( 0.000 -1.003 -5.745) 5.832 6.327 ( 0.000 5.306 -8.860) 10.327 6.329 ( 0.000 5.116 -10.708) 11.867 6.640 ( 0.000 4.870 -19.855) 20.444 6.797 ( 0.000 -4.373 -16.983) 17.537 8.507 ( 0.000 4.668 12.380) 13.231 8.746 ( 0.000 -6.680 8.262) 10.624 9.109 ( 0.000 4.079 13.700) 14.294 9.340 ( 0.000 -7.527 14.463) 16.304 9.800 ( 0.000 3.468 -4.173) 5.426 9.822 ( 0.000 4.592 -7.568) 8.852 9.863 ( 0.000 12.383 -15.748) 20.034 10.194 ( 0.000 -8.547 -11.985) 14.720 11.176 ( 0.000 0.638 18.573) 18.584 11.554 ( 0.000 -17.798 16.789) 24.467 12.140 ( 0.000 5.082 -7.636) 9.172 12.394 ( 0.000 -6.468 -7.309) 9.760 12.631 ( 0.000 1.344 1.722) 2.185 12.637 ( 0.000 2.288 -1.177) 2.573 12.706 ( 0.000 3.272 2.937) 4.397 12.831 ( 0.000 -2.037 0.731) 2.164 ======================= Grid point 106 (41/75) ======================= q-point: ( 0.20 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( -0.597 11.109 5.758) 12.527 1.157 ( 0.332 7.322 9.503) 12.001 1.357 ( -0.623 7.859 -0.436) 7.895 1.379 ( -3.907 6.630 -1.107) 7.774 1.512 ( -2.353 -5.171 4.903) 7.504 1.585 ( -2.444 -3.748 3.448) 5.649 1.678 ( 0.915 -3.216 1.348) 3.605 1.740 ( 3.329 -3.519 3.238) 5.826 1.840 ( -0.099 1.138 -1.865) 2.187 1.925 ( 4.729 1.995 1.780) 5.432 1.958 ( -0.456 -5.653 -0.206) 5.675 2.016 ( -1.987 -3.910 -2.403) 5.001 2.049 ( -1.822 -0.656 5.648) 5.971 2.161 ( 3.273 -5.211 -0.400) 6.167 2.188 ( -1.861 -2.745 9.296) 9.870 2.338 ( 2.113 -2.591 3.826) 5.081 2.341 ( 0.986 -2.773 0.542) 2.992 2.417 ( 1.830 1.249 3.669) 4.286 2.484 ( 0.801 -2.355 8.230) 8.598 2.617 ( 0.226 2.454 2.989) 3.874 2.706 ( 0.548 0.930 -2.580) 2.796 2.789 ( -1.124 -3.486 4.569) 5.856 2.834 ( -2.128 -0.411 -4.935) 5.390 2.927 ( -3.692 -0.411 -4.858) 6.116 3.132 ( -0.912 1.867 -1.118) 2.360 3.213 ( -0.339 0.633 -2.958) 3.044 3.230 ( 1.562 -0.154 3.431) 3.773 3.310 ( 0.909 -1.527 6.863) 7.090 3.374 ( 1.010 -0.508 0.037) 1.131 3.550 ( 2.601 -3.416 -3.940) 5.827 3.653 ( -4.807 -0.281 -0.089) 4.816 3.869 ( -1.020 -0.512 -1.312) 1.739 4.020 ( 2.333 2.439 3.505) 4.866 4.048 ( 1.650 1.744 2.689) 3.605 4.904 ( 1.368 -0.636 -12.310) 12.402 4.925 ( 0.396 -0.437 -17.080) 17.091 4.990 ( 2.390 2.328 2.123) 3.955 5.116 ( -0.410 -4.928 8.564) 9.889 5.655 ( 8.850 0.917 -6.224) 10.858 5.698 ( 8.130 0.015 -6.208) 10.229 6.265 ( -5.032 4.557 -9.841) 11.955 6.316 ( -2.888 5.198 -9.130) 10.896 6.609 ( -2.589 4.504 -19.554) 20.232 6.751 ( -4.626 -3.808 -17.072) 18.093 8.528 ( 2.158 3.360 11.593) 12.262 8.720 ( -2.632 -5.475 8.477) 10.429 9.132 ( 2.253 2.918 13.743) 14.229 9.309 ( -3.028 -5.615 14.110) 15.485 9.673 ( -6.402 3.671 -8.794) 11.480 9.740 ( -7.665 5.730 -9.229) 13.295 9.993 ( 8.786 5.186 -8.384) 13.205 10.253 ( 3.301 -2.157 -11.275) 11.945 11.194 ( 2.256 -2.061 18.039) 18.296 11.507 ( -4.639 -15.689 16.145) 22.985 12.163 ( 2.295 3.731 -7.447) 8.640 12.367 ( -2.885 -5.396 -7.300) 9.525 12.601 ( -1.391 2.525 2.398) 3.750 12.628 ( -0.850 1.893 -0.335) 2.102 12.759 ( 3.770 1.825 1.538) 4.462 12.845 ( 1.003 -1.317 0.405) 1.704 ======================= Grid point 107 (42/75) ======================= q-point: ( 0.40 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 3.540 8.741 5.509) 10.921 1.174 ( 0.870 5.729 8.174) 10.019 1.279 ( -3.922 8.992 0.193) 9.812 1.303 ( -4.885 3.596 4.178) 7.365 1.502 ( 0.982 -2.441 2.438) 3.587 1.534 ( -2.370 -1.682 2.438) 3.794 1.715 ( 2.519 -9.388 -0.705) 9.746 1.760 ( -1.691 -9.393 -1.182) 9.617 1.883 ( 4.373 2.567 4.820) 6.996 1.941 ( -1.196 -4.163 0.586) 4.371 1.968 ( 0.189 -2.712 1.534) 3.121 1.997 ( -3.132 2.435 4.996) 6.379 2.052 ( 4.662 4.638 0.783) 6.622 2.135 ( -3.677 1.382 5.560) 6.808 2.231 ( 3.758 -5.357 2.292) 6.933 2.296 ( -2.961 -5.677 2.362) 6.825 2.414 ( 3.333 -4.917 -2.954) 6.634 2.463 ( -0.803 -7.130 0.406) 7.187 2.525 ( 6.493 7.589 3.704) 10.652 2.654 ( 0.412 2.602 3.178) 4.128 2.662 ( -2.059 4.719 5.293) 7.384 2.759 ( -5.884 1.044 3.315) 6.834 2.797 ( 1.417 -4.009 -3.399) 5.444 2.840 ( -3.136 -1.180 -4.516) 5.623 3.154 ( 2.082 -0.271 -1.405) 2.526 3.191 ( -1.675 -0.452 -2.483) 3.028 3.279 ( 3.211 1.330 5.963) 6.902 3.323 ( -0.763 0.651 8.558) 8.617 3.397 ( 2.695 -2.194 -2.664) 4.379 3.484 ( -5.974 -0.072 -1.709) 6.214 3.698 ( 5.810 -4.403 -2.104) 7.587 3.805 ( -5.072 -2.909 -1.615) 6.066 4.063 ( 1.655 3.178 3.121) 4.752 4.073 ( 0.617 2.710 2.700) 3.875 4.924 ( 0.662 -0.271 -17.230) 17.245 4.930 ( 0.015 -0.290 -17.716) 17.718 5.053 ( 3.572 -0.325 8.229) 8.977 5.102 ( -1.445 -3.073 9.103) 9.716 5.833 ( 8.793 0.737 -7.851) 11.811 5.875 ( 7.036 1.035 -7.818) 10.569 6.164 ( -3.597 3.880 -8.368) 9.900 6.220 ( -6.690 4.606 -8.042) 11.430 6.581 ( 0.672 2.309 -18.845) 18.998 6.645 ( -5.533 -1.528 -17.688) 18.596 8.584 ( 3.568 0.235 10.075) 10.690 8.656 ( -3.856 -2.993 9.022) 10.258 9.183 ( 2.939 0.983 13.638) 13.985 9.243 ( -3.504 -1.691 13.490) 14.040 9.593 ( -1.542 2.666 -9.046) 9.556 9.620 ( -4.247 2.390 -8.535) 9.828 10.150 ( 7.452 4.682 -7.452) 11.531 10.256 ( -3.165 3.043 -8.886) 9.911 11.272 ( 5.795 -7.203 16.305) 18.744 11.395 ( -6.738 -11.644 15.451) 20.487 12.220 ( 3.635 0.922 -7.231) 8.145 12.296 ( -4.202 -2.348 -7.148) 8.618 12.594 ( 0.467 2.103 1.922) 2.887 12.610 ( -1.021 1.658 0.977) 2.178 12.822 ( 2.669 0.949 0.465) 2.870 12.852 ( -0.490 -0.063 0.142) 0.514 ======================= Grid point 110 (43/75) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 0.000 -2.850 12.930) 13.240 1.289 ( 0.000 2.850 12.930) 13.240 1.403 ( 0.000 -2.284 -0.309) 2.305 1.403 ( 0.000 2.284 -0.309) 2.305 1.531 ( 0.000 -0.477 -3.843) 3.872 1.531 ( 0.000 0.477 -3.843) 3.872 1.738 ( 0.000 -4.735 0.077) 4.735 1.738 ( 0.000 4.735 0.077) 4.735 1.849 ( 0.000 -2.014 1.996) 2.836 1.849 ( 0.000 2.014 1.996) 2.836 1.929 ( 0.000 -5.235 -1.820) 5.542 1.929 ( 0.000 5.235 -1.820) 5.542 2.010 ( 0.000 -0.895 0.097) 0.900 2.010 ( 0.000 0.895 0.097) 0.900 2.268 ( 0.000 -3.904 12.676) 13.263 2.268 ( 0.000 3.904 12.676) 13.263 2.309 ( 0.000 -2.105 1.945) 2.866 2.309 ( 0.000 2.105 1.945) 2.866 2.592 ( 0.000 -7.159 -5.236) 8.869 2.592 ( 0.000 7.159 -5.236) 8.869 2.720 ( 0.000 -5.758 11.349) 12.727 2.720 ( 0.000 5.758 11.349) 12.727 2.905 ( 0.000 -1.862 -5.917) 6.203 2.905 ( 0.000 1.862 -5.917) 6.203 3.198 ( 0.000 -0.017 -1.311) 1.311 3.198 ( 0.000 0.017 -1.311) 1.311 3.261 ( 0.000 -3.457 4.293) 5.511 3.261 ( 0.000 3.457 4.293) 5.511 3.388 ( 0.000 -3.848 -4.307) 5.775 3.388 ( 0.000 3.848 -4.307) 5.775 3.822 ( 0.000 -2.366 -0.880) 2.525 3.822 ( 0.000 2.366 -0.880) 2.525 4.025 ( 0.000 -0.434 4.429) 4.450 4.025 ( 0.000 0.434 4.429) 4.450 4.899 ( 0.000 -1.244 -12.011) 12.075 4.899 ( 0.000 1.244 -12.011) 12.075 5.031 ( 0.000 -3.639 2.964) 4.693 5.031 ( 0.000 3.639 2.964) 4.693 5.593 ( 0.000 -1.546 -5.729) 5.934 5.593 ( 0.000 1.546 -5.729) 5.934 6.381 ( 0.000 -0.002 -10.545) 10.545 6.381 ( 0.000 0.002 -10.545) 10.545 6.720 ( 0.000 -3.706 -18.308) 18.679 6.720 ( 0.000 3.706 -18.308) 18.679 8.615 ( 0.000 -6.307 11.750) 13.336 8.615 ( 0.000 6.307 11.750) 13.336 9.204 ( 0.000 -5.945 14.285) 15.473 9.204 ( 0.000 5.945 14.285) 15.473 9.851 ( 0.000 -0.562 -4.980) 5.011 9.851 ( 0.000 0.562 -4.980) 5.011 10.058 ( 0.000 -5.710 -16.468) 17.430 10.058 ( 0.000 5.710 -16.468) 17.430 11.273 ( 0.000 -9.783 18.745) 21.144 11.273 ( 0.000 9.783 18.745) 21.144 12.258 ( 0.000 -6.833 -8.072) 10.576 12.258 ( 0.000 6.833 -8.072) 10.576 12.652 ( 0.000 -0.301 -0.347) 0.459 12.652 ( 0.000 0.301 -0.347) 0.459 12.778 ( 0.000 -3.406 1.959) 3.930 12.778 ( 0.000 3.406 1.959) 3.930 ======================= Grid point 112 (44/75) ======================= q-point: ( 0.20 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( -2.894 0.000 11.400) 11.761 1.310 ( -0.952 0.000 12.918) 12.954 1.397 ( 0.521 0.000 0.280) 0.592 1.433 ( 1.906 0.000 -0.505) 1.972 1.492 ( -2.988 0.000 -2.847) 4.127 1.504 ( -2.862 -0.000 -4.525) 5.354 1.664 ( -6.361 -0.000 0.053) 6.361 1.675 ( -3.784 0.000 1.756) 4.172 1.876 ( -0.265 -0.000 2.824) 2.836 1.880 ( 2.990 0.000 -1.765) 3.472 1.936 ( 3.840 0.000 1.288) 4.050 1.987 ( 2.575 0.000 0.668) 2.660 2.052 ( 3.153 -0.000 -1.690) 3.578 2.066 ( 5.124 0.000 3.212) 6.047 2.241 ( -1.682 0.000 8.649) 8.811 2.254 ( -1.756 -0.000 12.590) 12.712 2.292 ( -0.172 0.000 0.170) 0.242 2.345 ( 2.112 -0.000 0.420) 2.153 2.613 ( 2.463 -0.000 -3.704) 4.448 2.623 ( 2.546 0.000 -3.128) 4.033 2.675 ( -1.075 0.000 11.765) 11.814 2.765 ( 0.949 -0.000 7.453) 7.514 2.840 ( -3.900 0.000 -6.306) 7.415 2.908 ( -3.264 -0.000 -5.639) 6.516 3.154 ( -1.479 0.000 -2.139) 2.600 3.220 ( -0.313 0.000 -2.800) 2.817 3.234 ( 1.383 -0.000 5.141) 5.324 3.287 ( 1.356 0.000 6.355) 6.498 3.361 ( -0.262 0.000 -1.640) 1.661 3.502 ( 6.897 0.000 -4.212) 8.081 3.671 ( -8.646 0.000 0.148) 8.647 3.857 ( -2.533 0.000 -0.891) 2.685 4.046 ( 3.209 0.000 3.478) 4.732 4.066 ( 2.337 0.000 4.041) 4.669 4.904 ( 0.834 -0.000 -12.078) 12.106 4.911 ( 0.700 0.000 -14.610) 14.626 5.039 ( 0.960 0.000 3.298) 3.435 5.045 ( 1.197 -0.000 5.747) 5.870 5.665 ( 7.760 0.000 -6.435) 10.081 5.698 ( 9.411 0.000 -6.137) 11.236 6.311 ( -5.529 0.000 -10.541) 11.903 6.369 ( -3.019 0.000 -9.669) 10.130 6.677 ( -3.565 0.000 -17.731) 18.086 6.688 ( -3.533 0.000 -18.861) 19.189 8.600 ( -0.572 -0.000 11.083) 11.097 8.624 ( -0.029 0.000 11.913) 11.913 9.197 ( -0.236 0.000 14.000) 14.002 9.210 ( 0.093 0.000 14.932) 14.932 9.714 ( -6.589 0.000 -8.647) 10.871 9.788 ( -9.882 0.000 -8.298) 12.904 10.057 ( 7.847 0.000 -11.050) 13.553 10.245 ( 7.287 0.000 -14.068) 15.843 11.211 ( -2.558 0.000 19.658) 19.824 11.301 ( -0.419 0.000 16.805) 16.810 12.255 ( -0.244 0.000 -8.214) 8.217 12.256 ( -0.237 -0.000 -8.224) 8.228 12.626 ( -1.102 0.000 1.092) 1.552 12.650 ( -1.184 0.000 -0.113) 1.189 12.786 ( 2.169 0.000 1.802) 2.820 12.822 ( 2.308 0.000 0.735) 2.422 ======================= Grid point 114 (45/75) ======================= q-point: ( 0.40 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( 1.244 0.000 11.072) 11.141 1.260 ( -3.714 0.000 12.025) 12.586 1.422 ( 1.777 0.000 -0.276) 1.798 1.441 ( -1.282 -0.000 -4.065) 4.262 1.457 ( -1.319 0.000 -3.931) 4.147 1.463 ( 0.092 -0.000 0.453) 0.462 1.576 ( -1.887 -0.000 0.803) 2.051 1.603 ( -3.486 0.000 2.202) 4.124 1.890 ( 0.847 0.000 2.271) 2.424 1.898 ( -0.092 0.000 -0.637) 0.643 1.997 ( 2.953 0.000 1.579) 3.349 2.036 ( 0.018 0.000 3.180) 3.180 2.114 ( 2.934 0.000 5.046) 5.837 2.128 ( 1.876 0.000 10.105) 10.278 2.211 ( -1.264 0.000 -0.554) 1.380 2.219 ( -1.664 -0.000 5.156) 5.418 2.325 ( 3.215 0.000 -0.925) 3.345 2.366 ( -0.440 -0.000 -0.699) 0.826 2.671 ( 3.237 -0.000 0.058) 3.238 2.679 ( 3.410 0.000 2.258) 4.090 2.689 ( 1.997 -0.000 6.273) 6.583 2.745 ( -2.861 -0.000 4.390) 5.240 2.769 ( -2.915 0.000 -7.402) 7.955 2.805 ( -5.849 -0.000 -5.959) 8.350 3.159 ( 1.366 0.000 -2.015) 2.435 3.193 ( -1.984 0.000 -2.928) 3.537 3.308 ( 4.551 -0.000 9.341) 10.391 3.319 ( 1.470 0.000 7.233) 7.381 3.366 ( 1.795 0.000 -3.440) 3.881 3.486 ( -8.389 0.000 -0.650) 8.414 3.651 ( 6.501 0.000 -1.657) 6.709 3.771 ( -5.836 0.000 -0.765) 5.886 4.096 ( 1.517 -0.000 2.748) 3.139 4.100 ( 1.019 0.000 3.251) 3.407 4.920 ( 0.554 -0.000 -14.976) 14.987 4.921 ( 0.327 0.000 -15.905) 15.909 5.062 ( 1.080 -0.000 6.671) 6.758 5.067 ( 0.707 0.000 7.536) 7.569 5.841 ( 9.153 0.000 -7.906) 12.095 5.886 ( 7.149 0.000 -7.810) 10.588 6.202 ( -3.609 0.000 -8.888) 9.593 6.267 ( -7.282 0.000 -8.264) 11.015 6.614 ( -2.155 -0.000 -18.075) 18.203 6.618 ( -2.642 0.000 -18.904) 19.088 8.598 ( 0.419 -0.000 10.800) 10.808 8.613 ( -0.951 0.000 11.333) 11.373 9.199 ( 0.453 0.000 14.517) 14.524 9.208 ( -0.314 0.000 15.161) 15.164 9.625 ( -2.329 0.000 -9.849) 10.121 9.644 ( -4.504 0.000 -9.833) 10.815 10.206 ( 7.171 0.000 -9.005) 11.512 10.298 ( -1.683 0.000 -11.118) 11.244 11.205 ( 1.930 0.000 17.767) 17.871 11.262 ( -3.251 0.000 15.996) 16.323 12.251 ( -0.159 0.000 -8.468) 8.470 12.251 ( -0.194 -0.000 -8.465) 8.467 12.617 ( 0.056 0.000 1.731) 1.732 12.627 ( -0.983 -0.000 1.288) 1.620 12.831 ( 1.985 0.000 0.664) 2.093 12.848 ( 0.302 0.000 0.306) 0.430 ======================= Grid point 135 (46/75) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( 0.000 0.000 9.738) 9.738 1.011 ( 0.000 0.000 9.997) 9.997 1.091 ( 0.000 0.000 -10.476) 10.476 1.206 ( 0.000 0.000 -4.653) 4.653 1.632 ( 0.000 0.000 11.946) 11.946 1.774 ( 0.000 0.000 7.832) 7.832 1.875 ( 0.000 0.000 0.027) 0.027 1.885 ( 0.000 0.000 6.443) 6.443 1.917 ( 0.000 0.000 2.067) 2.067 2.096 ( 0.000 0.000 2.139) 2.139 2.162 ( 0.000 0.000 -7.708) 7.708 2.191 ( 0.000 0.000 0.126) 0.126 2.215 ( 0.000 0.000 0.931) 0.931 2.254 ( 0.000 0.000 -2.520) 2.520 2.417 ( 0.000 0.000 -5.033) 5.033 2.450 ( 0.000 0.000 -2.643) 2.643 2.529 ( 0.000 0.000 9.624) 9.624 2.544 ( 0.000 0.000 3.025) 3.025 2.678 ( 0.000 0.000 20.726) 20.726 2.683 ( 0.000 0.000 -0.605) 0.605 2.898 ( 0.000 0.000 -4.393) 4.393 2.913 ( 0.000 0.000 1.929) 1.929 2.913 ( 0.000 0.000 2.459) 2.459 2.974 ( 0.000 0.000 -0.884) 0.884 3.007 ( 0.000 0.000 -2.855) 2.855 3.156 ( 0.000 0.000 17.847) 17.847 3.299 ( 0.000 0.000 -6.787) 6.787 3.318 ( 0.000 0.000 7.084) 7.084 3.511 ( 0.000 0.000 -0.518) 0.518 3.589 ( 0.000 0.000 -0.898) 0.898 3.787 ( 0.000 0.000 12.620) 12.620 3.813 ( 0.000 0.000 -10.329) 10.329 3.877 ( 0.000 0.000 -8.180) 8.180 3.980 ( 0.000 0.000 10.172) 10.172 4.458 ( 0.000 0.000 -21.994) 21.994 4.508 ( 0.000 0.000 -17.891) 17.891 5.074 ( 0.000 0.000 6.671) 6.671 5.364 ( 0.000 0.000 -6.961) 6.961 5.518 ( 0.000 0.000 -4.884) 4.884 5.548 ( 0.000 0.000 -6.002) 6.002 5.857 ( 0.000 0.000 -4.514) 4.514 5.978 ( 0.000 0.000 -9.395) 9.395 6.022 ( 0.000 0.000 16.264) 16.264 6.727 ( 0.000 0.000 -17.615) 17.615 8.525 ( 0.000 0.000 8.169) 8.169 8.782 ( 0.000 0.000 -3.462) 3.462 8.913 ( 0.000 0.000 0.457) 0.457 9.063 ( 0.000 0.000 -7.600) 7.600 9.451 ( 0.000 0.000 5.034) 5.034 9.653 ( 0.000 0.000 -3.835) 3.835 10.173 ( 0.000 0.000 15.573) 15.573 10.705 ( 0.000 0.000 -9.266) 9.266 11.601 ( 0.000 0.000 12.419) 12.419 11.902 ( 0.000 0.000 -4.978) 4.978 12.268 ( 0.000 0.000 3.468) 3.468 12.444 ( 0.000 0.000 -4.836) 4.836 12.569 ( 0.000 0.000 2.333) 2.333 12.572 ( 0.000 0.000 -0.266) 0.266 12.684 ( 0.000 0.000 9.737) 9.737 13.078 ( 0.000 0.000 -9.546) 9.546 ======================= Grid point 136 (47/75) ======================= q-point: ( 0.20 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 10.653 0.000 6.890) 12.687 1.037 ( 3.484 0.000 6.252) 7.157 1.160 ( 5.560 0.000 -5.836) 8.060 1.213 ( 0.145 0.000 -2.975) 2.979 1.626 ( -0.548 0.000 11.835) 11.848 1.765 ( -2.758 0.000 8.214) 8.664 1.789 ( -6.245 0.000 4.404) 7.642 1.859 ( -0.116 0.000 3.662) 3.664 1.934 ( -1.289 0.000 -2.463) 2.780 2.027 ( -4.151 0.000 -3.605) 5.498 2.146 ( -4.417 0.000 -2.520) 5.085 2.152 ( -1.720 0.000 -2.311) 2.881 2.258 ( 3.982 0.000 1.879) 4.403 2.271 ( 0.798 0.000 -5.114) 5.176 2.408 ( -0.168 0.000 2.632) 2.638 2.435 ( -1.111 0.000 -0.642) 1.283 2.498 ( 0.220 0.000 0.447) 0.499 2.593 ( 1.012 0.000 2.974) 3.142 2.600 ( -6.150 0.000 1.265) 6.279 2.702 ( -9.874 0.000 0.758) 9.903 2.732 ( 4.193 0.000 18.743) 19.207 2.953 ( 3.732 0.000 3.613) 5.194 2.998 ( 1.169 0.000 12.479) 12.534 3.020 ( 1.191 0.000 -0.487) 1.287 3.105 ( 7.643 0.000 -3.214) 8.291 3.152 ( 1.295 0.000 7.082) 7.200 3.319 ( 0.354 0.000 7.522) 7.530 3.321 ( 2.266 0.000 -6.870) 7.234 3.497 ( -1.628 0.000 -1.837) 2.454 3.531 ( -4.956 0.000 1.417) 5.155 3.814 ( 0.176 0.000 -9.931) 9.932 3.840 ( 4.265 0.000 10.430) 11.269 3.867 ( -0.965 0.000 -8.281) 8.337 3.978 ( -0.287 0.000 9.843) 9.848 4.466 ( 0.761 0.000 -21.426) 21.439 4.507 ( -0.140 0.000 -18.153) 18.153 5.157 ( 8.524 0.000 6.764) 10.882 5.393 ( 4.111 0.000 -5.730) 7.052 5.579 ( 6.181 0.000 -4.216) 7.482 5.708 ( 13.806 0.000 -8.788) 16.366 5.816 ( -3.398 0.000 -5.216) 6.225 5.870 ( -9.525 0.000 1.619) 9.661 6.007 ( -3.165 0.000 4.970) 5.892 6.640 ( -9.064 0.000 -17.231) 19.469 8.569 ( 4.553 0.000 6.494) 7.931 8.785 ( 0.383 0.000 -3.103) 3.126 8.885 ( -2.576 0.000 -0.026) 2.576 8.990 ( -6.781 0.000 -5.833) 8.945 9.526 ( 7.467 0.000 5.855) 9.489 9.750 ( 9.346 0.000 -4.160) 10.230 10.101 ( -7.223 0.000 14.074) 15.819 10.552 ( -13.834 0.000 -6.168) 15.146 11.758 ( 14.133 0.000 8.131) 16.305 11.955 ( 5.319 0.000 -3.504) 6.369 12.256 ( -1.530 0.000 3.076) 3.436 12.413 ( -3.405 0.000 -4.301) 5.485 12.568 ( -0.042 0.000 2.763) 2.763 12.591 ( 1.942 0.000 -0.504) 2.006 12.655 ( -2.698 0.000 8.838) 9.240 12.982 ( -9.295 0.000 -6.629) 11.417 ======================= Grid point 137 (48/75) ======================= q-point: ( 0.40 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 11.808 0.000 3.357) 12.276 1.138 ( 6.369 0.000 4.064) 7.555 1.171 ( -5.708 0.000 0.579) 5.737 1.223 ( -0.770 0.000 -0.192) 0.793 1.624 ( 0.948 0.000 10.323) 10.366 1.676 ( -4.558 0.000 8.014) 9.219 1.721 ( 1.078 0.000 1.787) 2.087 1.824 ( -7.870 0.000 -2.613) 8.293 1.921 ( 5.626 0.000 -0.649) 5.664 2.024 ( 2.235 0.000 -4.520) 5.043 2.041 ( -6.384 0.000 -4.248) 7.668 2.084 ( -4.003 0.000 -4.339) 5.903 2.320 ( 3.767 0.000 -1.590) 4.089 2.341 ( 4.522 0.000 1.739) 4.844 2.386 ( -2.669 0.000 1.549) 3.086 2.422 ( -2.124 0.000 4.177) 4.686 2.494 ( -1.846 0.000 -0.135) 1.850 2.527 ( 2.551 0.000 -1.885) 3.172 2.555 ( -5.730 0.000 2.078) 6.095 2.577 ( -2.265 0.000 0.420) 2.303 2.831 ( 5.783 0.000 21.401) 22.168 2.941 ( -5.445 0.000 22.585) 23.232 3.020 ( 2.598 0.000 4.768) 5.430 3.040 ( 0.418 0.000 3.423) 3.448 3.204 ( 3.003 0.000 -3.211) 4.397 3.213 ( 2.414 0.000 -3.070) 3.906 3.345 ( 2.951 0.000 6.512) 7.149 3.379 ( 3.658 0.000 -6.384) 7.358 3.430 ( -5.382 0.000 3.663) 6.510 3.448 ( -3.357 0.000 -4.483) 5.601 3.823 ( 0.863 0.000 -9.178) 9.218 3.844 ( -1.279 0.000 -8.616) 8.711 3.915 ( 3.371 0.000 9.276) 9.869 3.962 ( -1.578 0.000 9.332) 9.465 4.484 ( 1.011 0.000 -20.157) 20.182 4.500 ( -0.648 0.000 -18.934) 18.945 5.375 ( 13.749 0.000 6.644) 15.270 5.518 ( 8.418 0.000 -5.119) 9.852 5.642 ( -13.499 0.000 5.291) 14.499 5.680 ( -8.066 0.000 -4.736) 9.353 5.733 ( 8.893 0.000 -2.378) 9.205 5.900 ( -7.850 0.000 0.374) 7.858 6.055 ( 19.034 0.000 -13.630) 23.411 6.397 ( -16.188 0.000 -16.018) 22.774 8.686 ( 7.552 0.000 2.441) 7.936 8.800 ( 1.259 0.000 -2.192) 2.528 8.834 ( -2.404 0.000 -1.062) 2.628 8.841 ( -8.470 0.000 -2.104) 8.727 9.707 ( 11.079 0.000 7.962) 13.643 9.922 ( -11.084 0.000 10.941) 15.575 9.974 ( 13.880 0.000 -4.019) 14.451 10.260 ( -15.947 0.000 -4.030) 16.448 12.053 ( 15.585 0.000 2.323) 15.757 12.080 ( 7.146 0.000 -0.547) 7.167 12.198 ( -4.809 0.000 1.835) 5.147 12.298 ( -9.497 0.000 -2.390) 9.793 12.572 ( 0.715 0.000 4.181) 4.242 12.602 ( -2.456 0.000 6.550) 6.995 12.650 ( 4.688 0.000 -0.651) 4.733 12.785 ( -9.750 0.000 -1.962) 9.945 ======================= Grid point 140 (49/75) ======================= q-point: ( 0.00 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 0.000 9.092 8.367) 12.356 1.044 ( 0.000 3.425 8.936) 9.570 1.124 ( 0.000 3.393 -8.698) 9.336 1.211 ( 0.000 0.845 -2.995) 3.112 1.653 ( 0.000 1.968 10.117) 10.307 1.766 ( 0.000 -1.130 5.666) 5.777 1.846 ( 0.000 -2.557 -0.972) 2.736 1.860 ( 0.000 -4.837 2.854) 5.616 1.881 ( 0.000 -0.803 5.575) 5.632 2.059 ( 0.000 -3.279 3.941) 5.127 2.141 ( 0.000 -2.224 -7.339) 7.668 2.185 ( 0.000 -1.335 2.031) 2.431 2.204 ( 0.000 1.134 0.655) 1.310 2.297 ( 0.000 1.713 -3.669) 4.049 2.319 ( 0.000 -8.588 -1.438) 8.708 2.383 ( 0.000 -3.220 -5.571) 6.434 2.480 ( 0.000 -4.460 7.789) 8.976 2.606 ( 0.000 2.471 2.537) 3.542 2.675 ( 0.000 -3.322 1.317) 3.574 2.703 ( 0.000 1.708 18.769) 18.846 2.813 ( 0.000 -5.447 -5.387) 7.661 2.890 ( 0.000 -0.401 1.299) 1.360 2.909 ( 0.000 0.638 1.344) 1.487 2.944 ( 0.000 -2.200 0.827) 2.351 3.059 ( 0.000 2.350 -2.616) 3.516 3.199 ( 0.000 1.993 14.724) 14.858 3.293 ( 0.000 -0.422 -2.375) 2.412 3.324 ( 0.000 0.438 5.685) 5.702 3.475 ( 0.000 -1.328 2.994) 3.275 3.629 ( 0.000 1.928 -1.945) 2.738 3.760 ( 0.000 -0.731 -1.866) 2.004 3.776 ( 0.000 -7.210 -5.920) 9.329 3.895 ( 0.000 6.012 1.917) 6.310 4.018 ( 0.000 1.934 7.216) 7.471 4.473 ( 0.000 1.467 -21.360) 21.411 4.526 ( 0.000 1.578 -17.752) 17.822 5.067 ( 0.000 -0.466 7.172) 7.187 5.368 ( 0.000 0.531 -7.086) 7.106 5.496 ( 0.000 -4.168 -1.690) 4.498 5.520 ( 0.000 -0.268 -4.835) 4.843 5.911 ( 0.000 5.118 -4.748) 6.981 6.046 ( 0.000 6.164 -10.904) 12.525 6.064 ( 0.000 3.702 11.002) 11.608 6.680 ( 0.000 -4.355 -16.815) 17.370 8.567 ( 0.000 4.195 9.829) 10.687 8.897 ( 0.000 10.844 -4.219) 11.636 8.925 ( 0.000 1.192 2.164) 2.471 9.145 ( 0.000 7.649 -8.910) 11.742 9.441 ( 0.000 -0.775 4.108) 4.181 9.651 ( 0.000 -0.109 -4.385) 4.386 10.090 ( 0.000 -8.001 14.575) 16.626 10.576 ( 0.000 -12.103 -8.196) 14.617 11.578 ( 0.000 -2.112 12.891) 13.063 11.906 ( 0.000 0.480 -5.692) 5.712 12.264 ( 0.000 -2.109 3.870) 4.407 12.423 ( 0.000 -2.143 -3.607) 4.195 12.565 ( 0.000 0.745 1.636) 1.798 12.612 ( 0.000 2.748 0.349) 2.771 12.681 ( 0.000 0.268 7.267) 7.272 12.992 ( 0.000 -7.545 -6.973) 10.273 ======================= Grid point 141 (50/75) ======================= q-point: ( 0.20 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 7.449 5.743 6.975) 11.709 1.065 ( 2.963 2.772 4.488) 6.050 1.188 ( 4.817 2.833 -3.662) 6.682 1.223 ( 0.377 1.297 -1.457) 1.987 1.644 ( -0.957 1.489 10.107) 10.261 1.754 ( -3.934 -2.301 3.044) 5.480 1.774 ( -2.265 0.215 6.732) 7.107 1.832 ( -1.818 -2.320 2.245) 3.706 1.906 ( 0.714 -2.792 -2.597) 3.880 2.017 ( -2.909 -1.208 -1.622) 3.544 2.135 ( -1.655 -1.786 -1.069) 2.659 2.163 ( -4.638 1.074 -1.547) 5.006 2.220 ( 2.511 -3.136 -0.754) 4.088 2.256 ( -0.122 -2.527 -1.460) 2.921 2.362 ( -1.002 -3.995 1.193) 4.288 2.383 ( 3.872 -2.510 -0.907) 4.703 2.474 ( -0.671 -2.872 1.200) 3.184 2.587 ( -6.008 -1.612 -0.609) 6.250 2.601 ( -1.544 -0.944 4.091) 4.474 2.691 ( -7.620 -0.728 -2.113) 7.941 2.742 ( 2.842 0.035 15.398) 15.658 2.899 ( 0.733 -3.101 4.421) 5.450 2.996 ( 4.810 -0.465 5.015) 6.964 3.007 ( 4.414 -0.232 5.114) 6.760 3.109 ( 4.064 -0.379 -3.519) 5.389 3.179 ( -1.246 1.184 9.787) 9.937 3.318 ( 1.108 -0.329 4.319) 4.471 3.340 ( 2.872 1.677 -1.034) 3.483 3.451 ( -2.533 -1.310 2.500) 3.792 3.582 ( -3.723 1.891 -0.675) 4.230 3.763 ( 0.042 -5.629 -6.476) 8.580 3.793 ( 0.762 -2.169 -6.645) 7.031 3.917 ( 2.356 5.425 4.933) 7.702 4.018 ( -0.118 2.359 7.117) 7.499 4.481 ( 0.788 1.467 -20.871) 20.938 4.525 ( -0.177 1.551 -17.979) 18.047 5.145 ( 7.842 -0.983 7.431) 10.849 5.384 ( 2.910 -0.908 -4.082) 5.094 5.572 ( 5.481 -0.573 -4.526) 7.131 5.617 ( 8.567 -5.490 -3.461) 10.748 5.872 ( -3.863 5.562 -4.377) 8.063 5.996 ( -2.382 8.527 -4.632) 9.992 6.041 ( -3.401 3.201 1.423) 4.883 6.602 ( -8.074 -3.500 -16.520) 18.718 8.604 ( 3.748 3.513 8.342) 9.796 8.879 ( -2.442 4.292 0.530) 4.966 8.906 ( -0.904 6.958 -2.777) 7.546 9.076 ( -6.083 7.724 -7.226) 12.201 9.511 ( 6.897 -1.355 5.226) 8.759 9.744 ( 8.724 -0.522 -4.553) 9.855 10.030 ( -6.016 -6.814 13.042) 15.897 10.456 ( -11.154 -9.058 -6.319) 15.696 11.693 ( 10.617 -5.328 10.328) 15.741 11.958 ( 5.190 -0.125 -4.595) 6.933 12.236 ( -3.173 -3.746 3.608) 6.092 12.387 ( -3.734 -2.198 -3.786) 5.754 12.569 ( 0.313 0.872 2.635) 2.793 12.623 ( 0.818 1.861 1.439) 2.490 12.668 ( -0.740 1.928 5.124) 5.525 12.926 ( -6.260 -4.702 -5.173) 9.384 ======================= Grid point 142 (51/75) ======================= q-point: ( 0.40 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 10.103 1.208 4.877) 11.284 1.154 ( 5.111 1.377 2.293) 5.769 1.173 ( -5.802 0.475 2.427) 6.307 1.235 ( -1.207 1.489 0.446) 1.968 1.635 ( 0.707 0.938 8.997) 9.073 1.680 ( -4.308 0.337 7.061) 8.278 1.737 ( 2.626 1.634 -0.026) 3.092 1.827 ( -4.474 0.060 -3.019) 5.398 1.912 ( 4.458 -1.452 -0.818) 4.760 2.015 ( 2.418 -0.708 -4.318) 4.999 2.034 ( -7.208 -1.285 -1.773) 7.533 2.080 ( -4.027 -0.079 -4.784) 6.254 2.256 ( 2.708 -5.082 2.190) 6.161 2.309 ( 0.394 -3.695 3.814) 5.325 2.348 ( 1.387 -2.134 0.508) 2.595 2.417 ( -3.094 -2.045 0.454) 3.737 2.468 ( 2.948 -1.677 -0.898) 3.508 2.520 ( 0.400 -1.631 -3.115) 3.538 2.557 ( -4.511 0.193 0.588) 4.553 2.572 ( -3.533 -0.826 -0.193) 3.633 2.807 ( 4.054 -1.911 15.632) 16.261 2.881 ( -3.000 -3.393 12.277) 13.086 3.060 ( 1.989 0.610 11.553) 11.739 3.068 ( 1.446 2.131 12.537) 12.799 3.168 ( 1.994 -3.217 -4.963) 6.241 3.181 ( 0.820 -0.985 -1.939) 2.324 3.337 ( 1.592 -0.290 4.889) 5.149 3.385 ( -2.855 -0.184 3.400) 4.444 3.423 ( 4.068 1.445 -3.022) 5.270 3.507 ( -4.294 1.899 -1.317) 4.876 3.770 ( 0.767 -4.592 -7.928) 9.194 3.788 ( -0.902 -2.774 -8.443) 8.932 3.970 ( 2.661 4.203 6.538) 8.216 4.007 ( -1.222 3.221 6.865) 7.680 4.500 ( 1.049 1.473 -19.756) 19.839 4.517 ( -0.693 1.501 -18.668) 18.741 5.334 ( 10.849 -3.245 7.898) 13.806 5.451 ( 1.292 -4.917 2.305) 5.582 5.659 ( -1.178 0.371 -3.792) 3.988 5.670 ( -0.205 0.079 -6.454) 6.458 5.816 ( 1.561 6.551 -1.659) 6.936 5.931 ( -7.219 3.255 1.355) 8.034 6.106 ( 13.434 4.211 -13.854) 19.752 6.387 ( -14.219 -1.015 -15.604) 21.135 8.699 ( 5.926 1.839 4.986) 7.960 8.807 ( -4.968 0.613 2.515) 5.602 8.907 ( 1.164 9.321 -4.215) 10.296 8.963 ( -4.882 8.767 -4.806) 11.126 9.676 ( 9.957 -2.997 7.733) 12.959 9.860 ( -7.550 -5.686 9.871) 13.666 9.966 ( 10.376 -0.972 -4.136) 11.212 10.211 ( -13.788 -4.552 -4.890) 15.321 11.916 ( 11.610 -9.353 7.066) 16.498 12.062 ( 1.161 -5.509 1.725) 5.889 12.163 ( -0.491 -3.120 -0.973) 3.305 12.280 ( -7.466 -1.827 -4.188) 8.753 12.580 ( 0.982 1.142 4.471) 4.718 12.608 ( -1.815 0.830 5.783) 6.118 12.699 ( 3.748 3.865 -1.011) 5.478 12.796 ( -6.481 0.989 -2.455) 7.001 ======================= Grid point 145 (52/75) ======================= q-point: ( 0.00 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 0.000 12.684 6.201) 14.119 1.144 ( 0.000 6.592 6.123) 8.997 1.218 ( 0.000 5.981 -5.134) 7.883 1.255 ( 0.000 3.837 0.212) 3.843 1.689 ( 0.000 0.839 5.943) 6.002 1.724 ( 0.000 -3.065 2.851) 4.185 1.766 ( 0.000 -3.356 -0.548) 3.401 1.794 ( 0.000 -2.432 -1.812) 3.033 1.856 ( 0.000 -2.019 6.616) 6.917 1.971 ( 0.000 -5.573 6.013) 8.198 2.067 ( 0.000 -5.214 -4.832) 7.109 2.151 ( 0.000 -3.489 -1.714) 3.888 2.168 ( 0.000 -6.286 -0.107) 6.287 2.238 ( 0.000 1.997 3.956) 4.432 2.287 ( 0.000 -2.016 -0.754) 2.152 2.323 ( 0.000 -2.622 -4.708) 5.388 2.387 ( 0.000 -4.186 1.587) 4.477 2.524 ( 0.000 -7.444 2.524) 7.860 2.635 ( 0.000 -2.243 -3.367) 4.046 2.647 ( 0.000 -6.037 -2.083) 6.386 2.809 ( 0.000 3.731 10.355) 11.007 2.888 ( 0.000 -3.543 -0.582) 3.590 2.894 ( 0.000 2.195 3.777) 4.368 2.964 ( 0.000 2.060 6.499) 6.818 3.105 ( 0.000 3.530 3.956) 5.302 3.160 ( 0.000 -4.451 3.739) 5.813 3.283 ( 0.000 -0.847 2.186) 2.344 3.327 ( 0.000 -0.226 2.752) 2.761 3.508 ( 0.000 3.033 8.039) 8.592 3.553 ( 0.000 -8.768 -6.374) 10.840 3.716 ( 0.000 0.833 -1.850) 2.029 3.761 ( 0.000 0.587 -7.147) 7.171 4.018 ( 0.000 5.940 4.630) 7.531 4.050 ( 0.000 1.771 6.926) 7.149 4.510 ( 0.000 2.068 -19.583) 19.692 4.557 ( 0.000 1.356 -17.416) 17.468 5.068 ( 0.000 0.815 8.166) 8.207 5.388 ( 0.000 1.567 -7.352) 7.517 5.396 ( 0.000 -5.582 4.098) 6.925 5.516 ( 0.000 -0.360 -5.062) 5.075 6.034 ( 0.000 6.730 -5.451) 8.661 6.143 ( 0.000 3.848 3.080) 4.929 6.182 ( 0.000 7.010 -12.821) 14.612 6.580 ( 0.000 -5.317 -15.335) 16.230 8.673 ( 0.000 6.106 13.324) 14.657 8.951 ( 0.000 1.058 6.572) 6.656 9.152 ( 0.000 13.539 -2.817) 13.829 9.329 ( 0.000 10.214 -11.086) 15.073 9.438 ( 0.000 1.149 -0.899) 1.459 9.658 ( 0.000 1.162 -5.364) 5.489 9.890 ( 0.000 -11.535 11.984) 16.634 10.293 ( 0.000 -15.270 -7.016) 16.805 11.532 ( 0.000 -2.131 14.024) 14.185 11.924 ( 0.000 1.495 -7.359) 7.510 12.119 ( 0.000 -12.269 8.025) 14.661 12.367 ( 0.000 -4.345 -5.387) 6.920 12.596 ( 0.000 2.195 1.712) 2.784 12.672 ( 0.000 3.263 0.010) 3.263 12.691 ( 0.000 0.019 4.278) 4.278 12.858 ( 0.000 -4.364 -3.310) 5.477 ======================= Grid point 146 (53/75) ======================= q-point: ( 0.20 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 1.940 9.728 6.247) 11.723 1.144 ( 1.022 5.280 1.672) 5.632 1.263 ( 1.526 4.308 0.747) 4.631 1.276 ( 1.713 4.571 0.565) 4.914 1.654 ( -2.441 -0.961 5.449) 6.048 1.740 ( 0.016 1.067 0.319) 1.114 1.748 ( 2.604 -2.929 1.943) 4.375 1.786 ( -5.701 -2.653 4.112) 7.513 1.844 ( 1.760 -2.804 -3.293) 4.670 1.961 ( -0.552 -4.373 1.250) 4.582 2.071 ( 0.193 -5.159 -1.083) 5.275 2.121 ( -2.822 -5.010 1.079) 5.851 2.176 ( -2.736 -0.985 2.115) 3.596 2.213 ( 1.858 -1.649 0.139) 2.489 2.303 ( -0.345 -1.453 0.229) 1.510 2.343 ( 3.583 -2.325 -2.901) 5.164 2.398 ( -0.267 -3.986 0.754) 4.066 2.501 ( -1.953 -5.291 0.059) 5.640 2.579 ( -3.688 -1.708 -3.532) 5.384 2.629 ( -3.515 -5.286 -3.809) 7.403 2.773 ( -0.316 3.397 11.364) 11.865 2.866 ( -0.805 -1.103 2.516) 2.863 2.965 ( 3.314 -0.844 5.806) 6.738 3.032 ( 5.410 -0.843 8.470) 10.086 3.087 ( -1.739 -1.624 2.838) 3.704 3.173 ( 1.544 0.542 4.124) 4.436 3.297 ( 1.112 -1.616 2.668) 3.312 3.355 ( 2.858 -0.328 0.694) 2.959 3.491 ( -2.179 3.550 7.626) 8.690 3.542 ( -1.818 -5.531 -4.486) 7.350 3.667 ( -1.120 -2.310 -4.471) 5.156 3.793 ( 0.393 1.020 -7.157) 7.240 4.026 ( 1.147 4.951 5.269) 7.320 4.064 ( 0.965 2.788 6.238) 6.901 4.517 ( 0.670 1.937 -19.381) 19.489 4.556 ( -0.188 1.369 -17.593) 17.647 5.133 ( 6.481 0.121 8.757) 10.895 5.351 ( 0.388 -2.626 2.035) 3.345 5.535 ( 8.643 -1.992 -4.277) 9.847 5.571 ( 5.523 -0.318 -5.632) 7.894 6.000 ( -3.240 6.683 -4.894) 8.894 6.108 ( -3.734 3.813 1.205) 5.471 6.157 ( -1.550 7.068 -12.706) 14.622 6.520 ( -6.195 -4.473 -15.174) 16.989 8.695 ( 2.236 5.274 12.104) 13.391 8.914 ( -3.456 1.313 6.579) 7.547 9.141 ( -1.170 13.161 -4.813) 14.062 9.256 ( -5.921 9.788 -9.224) 14.695 9.485 ( 4.764 -1.009 2.616) 5.528 9.733 ( 5.324 -1.071 -2.442) 5.954 9.870 ( -1.066 -7.876 7.390) 10.852 10.241 ( -5.209 -11.564 -7.058) 14.515 11.589 ( 5.731 -4.673 13.240) 15.166 11.947 ( 1.584 -1.335 -4.073) 4.570 12.079 ( -3.246 -10.657 5.184) 12.288 12.327 ( -4.209 -4.674 -6.139) 8.789 12.603 ( 0.571 2.328 2.752) 3.649 12.648 ( -1.099 0.993 4.022) 4.286 12.723 ( 2.228 2.834 0.165) 3.608 12.848 ( -1.086 -2.397 -3.189) 4.135 ======================= Grid point 147 (54/75) ======================= q-point: ( 0.40 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 6.410 5.491 5.663) 10.164 1.190 ( -1.337 2.908 1.990) 3.768 1.209 ( -0.634 3.279 3.321) 4.710 1.284 ( -2.753 3.285 0.915) 4.383 1.640 ( 0.766 -1.010 5.921) 6.055 1.679 ( -3.798 -1.172 5.533) 6.813 1.770 ( 2.378 0.119 -3.475) 4.213 1.805 ( 0.349 -2.558 -2.949) 3.919 1.873 ( 4.337 -1.028 -0.793) 4.527 1.978 ( 0.429 -2.103 -1.132) 2.427 2.018 ( -4.636 -1.047 -2.282) 5.273 2.056 ( -3.174 -2.930 -1.571) 4.597 2.161 ( 2.634 -3.476 6.267) 7.636 2.234 ( -3.589 -3.216 4.041) 6.289 2.309 ( 3.392 -2.121 0.053) 4.001 2.370 ( -2.229 -2.278 -0.154) 3.191 2.425 ( 4.738 -2.920 -2.705) 6.188 2.483 ( 0.302 -1.575 -4.195) 4.491 2.519 ( -2.944 -2.463 -1.905) 4.285 2.537 ( -4.894 -3.283 -5.432) 8.015 2.802 ( 2.651 1.485 11.112) 11.520 2.848 ( -1.717 -0.205 7.352) 7.553 3.008 ( 1.591 -3.873 7.769) 8.825 3.037 ( -1.810 -4.601 10.975) 12.038 3.140 ( 4.119 -1.666 0.610) 4.485 3.188 ( -0.807 -0.064 3.655) 3.744 3.339 ( 3.701 1.340 3.702) 5.403 3.417 ( 2.974 -2.447 -0.540) 3.889 3.424 ( -4.066 4.296 6.073) 8.477 3.485 ( -3.537 -3.587 -1.339) 5.213 3.699 ( 3.409 -2.009 -6.792) 7.860 3.765 ( -2.974 0.026 -7.346) 7.925 4.055 ( 1.559 4.156 5.140) 6.791 4.073 ( -0.190 3.521 5.501) 6.534 4.533 ( 0.926 1.670 -18.799) 18.896 4.548 ( -0.647 1.456 -18.099) 18.169 5.278 ( 7.470 -2.100 9.899) 12.578 5.362 ( -0.898 -3.879 7.635) 8.611 5.662 ( 4.580 0.302 -7.424) 8.728 5.681 ( 3.314 0.794 -8.588) 9.240 5.948 ( -0.599 6.243 -2.663) 6.814 6.009 ( -5.829 4.262 -0.793) 7.265 6.188 ( 6.066 3.749 -13.955) 15.671 6.359 ( -10.165 -1.715 -14.769) 18.011 8.755 ( 3.994 3.406 9.406) 10.772 8.837 ( -4.436 1.909 7.238) 8.701 9.123 ( -0.084 11.581 -6.282) 13.175 9.157 ( -3.801 10.251 -7.218) 13.101 9.601 ( 6.952 -4.407 7.361) 11.042 9.724 ( -5.380 -7.527 9.797) 13.475 9.949 ( 8.251 -0.316 -7.138) 10.915 10.110 ( -8.225 -4.802 -7.387) 12.053 11.730 ( 8.674 -8.979 11.635) 17.065 11.891 ( -7.463 -10.648 9.258) 15.962 12.097 ( 5.312 -3.190 -6.713) 9.135 12.219 ( -6.750 -4.320 -6.981) 10.629 12.616 ( 0.833 2.241 4.425) 5.030 12.632 ( -0.800 1.507 4.965) 5.250 12.770 ( 2.641 2.950 -1.858) 4.374 12.817 ( -2.181 0.964 -2.767) 3.653 ======================= Grid point 150 (55/75) ======================= q-point: ( 0.00 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 0.000 11.998 4.254) 12.730 1.290 ( 0.000 7.705 2.660) 8.152 1.346 ( 0.000 6.652 -3.025) 7.308 1.359 ( 0.000 6.389 1.759) 6.627 1.642 ( 0.000 -5.637 3.233) 6.498 1.649 ( 0.000 -4.987 3.476) 6.079 1.753 ( 0.000 -1.861 0.901) 2.068 1.757 ( 0.000 1.593 -3.649) 3.982 1.807 ( 0.000 -2.105 5.012) 5.436 1.873 ( 0.000 -3.229 2.231) 3.925 1.955 ( 0.000 -6.051 -1.382) 6.207 2.026 ( 0.000 -8.366 -3.876) 9.220 2.079 ( 0.000 -2.297 2.605) 3.473 2.177 ( 0.000 -5.565 5.998) 8.182 2.286 ( 0.000 -0.880 -3.116) 3.238 2.304 ( 0.000 -0.836 1.922) 2.096 2.363 ( 0.000 3.443 -5.694) 6.653 2.417 ( 0.000 -2.972 2.591) 3.943 2.539 ( 0.000 -4.462 -1.320) 4.653 2.575 ( 0.000 -3.264 -7.306) 8.002 2.817 ( 0.000 -2.820 -1.051) 3.009 2.892 ( 0.000 -5.103 7.424) 9.009 2.900 ( 0.000 5.204 7.179) 8.867 2.984 ( 0.000 2.669 10.198) 10.542 3.127 ( 0.000 0.826 -3.953) 4.038 3.188 ( 0.000 2.094 8.359) 8.617 3.269 ( 0.000 1.404 3.245) 3.535 3.320 ( 0.000 0.042 -0.048) 0.064 3.383 ( 0.000 -7.335 -7.893) 10.775 3.510 ( 0.000 -3.494 9.137) 9.782 3.751 ( 0.000 2.255 -0.973) 2.456 3.776 ( 0.000 0.769 -7.324) 7.364 4.094 ( 0.000 2.477 6.603) 7.052 4.109 ( 0.000 2.974 5.913) 6.619 4.547 ( 0.000 1.566 -17.501) 17.571 4.574 ( 0.000 0.299 -16.806) 16.808 5.106 ( 0.000 3.049 8.657) 9.178 5.286 ( 0.000 -5.523 7.177) 9.056 5.426 ( 0.000 2.167 -7.259) 7.575 5.501 ( 0.000 -1.237 -5.690) 5.822 6.151 ( 0.000 4.809 -5.976) 7.671 6.202 ( 0.000 1.978 -2.410) 3.118 6.304 ( 0.000 5.409 -13.357) 14.411 6.483 ( 0.000 -4.559 -14.130) 14.848 8.790 ( 0.000 5.611 15.931) 16.890 8.948 ( 0.000 -1.607 12.045) 12.152 9.352 ( 0.000 6.286 9.054) 11.022 9.500 ( 0.000 5.570 -8.401) 10.080 9.523 ( 0.000 7.116 -16.291) 17.777 9.677 ( 0.000 -8.814 4.911) 10.090 9.706 ( 0.000 3.996 -5.644) 6.916 10.021 ( 0.000 -11.968 -7.256) 13.996 11.519 ( 0.000 1.491 15.249) 15.322 11.846 ( 0.000 -14.119 12.517) 18.869 11.974 ( 0.000 3.890 -9.042) 9.844 12.237 ( 0.000 -8.229 -8.436) 11.784 12.641 ( 0.000 2.138 1.792) 2.789 12.684 ( 0.000 -0.372 3.507) 3.527 12.735 ( 0.000 3.081 -0.383) 3.104 12.818 ( 0.000 -1.065 -1.983) 2.251 ======================= Grid point 151 (56/75) ======================= q-point: ( 0.20 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( -0.992 11.257 3.874) 11.947 1.269 ( -1.063 7.262 0.812) 7.384 1.358 ( -0.938 5.378 1.688) 5.714 1.380 ( 1.112 5.148 0.800) 5.327 1.602 ( -2.524 -5.010 3.908) 6.837 1.661 ( 0.545 -5.873 2.445) 6.385 1.708 ( -4.507 -3.647 1.833) 6.081 1.758 ( -1.985 -3.727 -0.112) 4.224 1.815 ( 4.607 3.031 -1.392) 5.687 1.898 ( 0.681 -2.128 -2.471) 3.332 1.959 ( 2.600 -4.728 0.779) 5.452 2.043 ( -1.909 -2.424 5.033) 5.904 2.094 ( 4.290 -6.324 -2.088) 7.922 2.198 ( 0.028 -0.878 5.157) 5.231 2.285 ( 0.478 -2.288 -2.626) 3.516 2.296 ( -1.151 -0.267 1.236) 1.710 2.344 ( -0.478 -1.982 -2.379) 3.133 2.453 ( 2.486 1.293 -1.691) 3.272 2.504 ( -3.127 -5.528 -1.948) 6.643 2.563 ( -1.234 -1.030 -7.780) 7.945 2.814 ( -0.155 -1.636 0.619) 1.756 2.858 ( -0.898 1.834 8.778) 9.012 2.938 ( 1.173 -5.012 12.042) 13.096 2.984 ( -0.505 2.067 6.182) 6.538 3.086 ( -1.882 1.211 -2.295) 3.206 3.191 ( -0.988 -1.436 3.322) 3.752 3.279 ( 1.556 -1.666 0.714) 2.389 3.339 ( 2.075 0.775 0.981) 2.423 3.424 ( 2.286 -2.914 -3.217) 4.906 3.540 ( 2.817 -1.458 7.025) 7.708 3.655 ( -4.901 0.993 -0.951) 5.091 3.817 ( -0.088 1.237 -4.674) 4.836 4.094 ( 0.903 2.383 5.202) 5.793 4.128 ( 1.060 2.876 5.534) 6.327 4.550 ( 0.360 1.389 -17.639) 17.697 4.573 ( -0.099 0.361 -16.984) 16.988 5.155 ( 4.834 2.131 9.589) 10.947 5.286 ( 0.731 -3.767 7.591) 8.506 5.522 ( 8.173 0.296 -6.952) 10.734 5.564 ( 6.412 -0.422 -6.767) 9.332 6.109 ( -3.915 4.038 -4.936) 7.483 6.174 ( -3.171 2.702 -3.639) 5.531 6.274 ( -2.611 4.927 -13.384) 14.499 6.436 ( -4.760 -4.079 -14.075) 15.408 8.794 ( 0.536 4.639 14.913) 15.627 8.922 ( -2.572 -0.766 11.688) 11.992 9.356 ( -0.779 7.627 2.774) 8.153 9.425 ( -5.890 6.543 -9.570) 13.003 9.486 ( -1.257 1.347 -4.935) 5.268 9.639 ( -2.065 -6.935 7.534) 10.446 9.822 ( 7.884 1.854 -8.377) 11.652 10.050 ( 1.830 -7.221 -9.533) 12.098 11.532 ( 1.614 -0.528 15.223) 15.317 11.793 ( -4.801 -12.082 12.347) 17.929 11.999 ( 2.192 1.819 -8.920) 9.364 12.204 ( -3.254 -7.196 -8.849) 11.860 12.648 ( 0.584 1.950 2.503) 3.226 12.666 ( -0.834 0.808 4.013) 4.177 12.769 ( 2.456 1.925 -0.874) 3.241 12.826 ( 0.601 -0.637 -2.296) 2.458 ======================= Grid point 152 (57/75) ======================= q-point: ( 0.40 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( 3.132 9.338 3.424) 10.428 1.278 ( 0.912 5.522 0.307) 5.605 1.303 ( -2.815 6.459 4.035) 8.120 1.356 ( -3.666 3.854 1.027) 5.418 1.578 ( 0.255 -5.431 4.489) 7.051 1.612 ( -3.388 -5.505 4.432) 7.838 1.689 ( 1.396 -6.371 -1.540) 6.702 1.723 ( -2.006 -5.966 -2.190) 6.664 1.922 ( 5.772 4.087 -1.483) 7.227 1.937 ( 3.254 -2.444 -0.590) 4.112 1.977 ( -1.206 -3.136 2.150) 3.989 2.021 ( -2.368 1.947 0.334) 3.083 2.137 ( 1.630 -0.132 3.940) 4.266 2.194 ( -2.020 -0.806 0.925) 2.364 2.256 ( 1.710 -2.927 0.969) 3.526 2.316 ( -2.635 -3.135 -0.499) 4.126 2.353 ( 4.008 -3.500 -2.492) 5.876 2.433 ( -4.191 -5.014 -2.841) 7.125 2.497 ( 2.129 2.781 -5.300) 6.353 2.534 ( -1.753 1.772 -7.598) 7.996 2.822 ( 1.182 -0.540 5.367) 5.522 2.847 ( -0.899 0.138 7.675) 7.729 2.946 ( 0.029 -3.733 12.233) 12.790 2.956 ( -1.433 -1.996 10.044) 10.341 3.097 ( 2.367 -0.957 -3.759) 4.544 3.150 ( -2.850 -2.663 -0.428) 3.924 3.324 ( 2.817 -4.729 -3.977) 6.791 3.365 ( -0.574 -2.546 -2.399) 3.545 3.459 ( 2.451 3.372 6.227) 7.493 3.522 ( -3.804 4.248 7.435) 9.370 3.673 ( 5.289 -1.293 -0.644) 5.483 3.770 ( -4.350 0.230 -2.601) 5.074 4.121 ( 1.446 2.424 3.773) 4.712 4.137 ( -0.202 2.621 4.303) 5.042 4.559 ( 0.545 0.988 -17.706) 17.742 4.568 ( -0.393 0.594 -17.404) 17.419 5.256 ( 4.712 -0.196 11.188) 12.141 5.302 ( -0.046 -2.376 10.323) 10.593 5.671 ( 6.453 0.427 -8.443) 10.635 5.698 ( 4.810 0.820 -9.672) 10.834 6.040 ( -1.702 3.019 -3.213) 4.726 6.087 ( -5.266 3.345 -4.159) 7.498 6.247 ( 0.912 2.320 -13.849) 14.071 6.322 ( -6.280 -1.948 -14.114) 15.570 8.816 ( 1.888 2.561 12.932) 13.317 8.865 ( -3.095 0.699 11.674) 12.098 9.319 ( -1.572 7.540 -6.976) 10.392 9.332 ( -3.137 6.949 -8.579) 11.478 9.519 ( 3.573 -3.389 8.095) 9.475 9.588 ( -3.323 -5.990 9.671) 11.851 9.963 ( 6.482 1.545 -10.692) 12.599 10.049 ( -2.329 -1.323 -11.271) 11.585 11.588 ( 4.311 -4.995 14.619) 16.039 11.688 ( -5.911 -9.154 13.392) 17.265 12.052 ( 3.481 -1.090 -9.503) 10.179 12.128 ( -4.363 -4.450 -9.438) 11.310 12.656 ( 0.302 1.678 3.899) 4.256 12.660 ( -0.080 1.164 4.306) 4.461 12.810 ( 1.768 1.268 -1.921) 2.903 12.830 ( -0.316 0.353 -2.474) 2.519 ======================= Grid point 155 (58/75) ======================= q-point: ( 0.00 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( 0.000 -1.085 -0.681) 1.281 1.383 ( 0.000 1.085 -0.681) 1.281 1.457 ( 0.000 -1.823 -3.332) 3.798 1.457 ( 0.000 1.823 -3.332) 3.798 1.535 ( 0.000 -1.038 10.869) 10.919 1.535 ( 0.000 1.038 10.869) 10.919 1.749 ( 0.000 -1.975 0.869) 2.158 1.749 ( 0.000 1.975 0.869) 2.158 1.836 ( 0.000 -3.129 -2.282) 3.873 1.836 ( 0.000 3.129 -2.282) 3.873 1.890 ( 0.000 -1.321 -2.075) 2.459 1.890 ( 0.000 1.321 -2.075) 2.459 2.085 ( 0.000 -2.170 6.191) 6.560 2.085 ( 0.000 2.170 6.191) 6.560 2.287 ( 0.000 -0.264 -1.643) 1.664 2.287 ( 0.000 0.264 -1.643) 1.664 2.399 ( 0.000 -0.097 -1.921) 1.923 2.399 ( 0.000 0.097 -1.921) 1.923 2.516 ( 0.000 -2.022 -3.645) 4.168 2.516 ( 0.000 2.022 -3.645) 4.168 2.804 ( 0.000 -2.150 3.792) 4.359 2.804 ( 0.000 2.150 3.792) 4.359 2.994 ( 0.000 -2.708 6.436) 6.983 2.994 ( 0.000 2.708 6.436) 6.983 3.157 ( 0.000 -2.333 -0.266) 2.348 3.157 ( 0.000 2.333 -0.266) 2.348 3.300 ( 0.000 -0.551 -3.222) 3.269 3.300 ( 0.000 0.551 -3.222) 3.269 3.400 ( 0.000 -6.727 8.662) 10.967 3.400 ( 0.000 6.727 8.662) 10.967 3.781 ( 0.000 -0.115 -4.290) 4.291 3.781 ( 0.000 0.115 -4.290) 4.291 4.130 ( 0.000 -0.507 6.489) 6.509 4.130 ( 0.000 0.507 6.489) 6.509 4.569 ( 0.000 -0.714 -16.486) 16.501 4.569 ( 0.000 0.714 -16.486) 16.501 5.184 ( 0.000 -4.767 8.372) 9.634 5.184 ( 0.000 4.767 8.372) 9.634 5.468 ( 0.000 -1.998 -6.598) 6.894 5.468 ( 0.000 1.998 -6.598) 6.894 6.211 ( 0.000 -1.038 -5.256) 5.358 6.211 ( 0.000 1.038 -5.256) 5.358 6.398 ( 0.000 -4.332 -13.494) 14.172 6.398 ( 0.000 4.332 -13.494) 14.172 8.888 ( 0.000 -4.246 15.708) 16.272 8.888 ( 0.000 4.246 15.708) 16.272 9.463 ( 0.000 -5.995 11.037) 12.560 9.463 ( 0.000 5.995 11.037) 12.560 9.615 ( 0.000 -0.529 -17.570) 17.578 9.615 ( 0.000 0.529 -17.570) 17.578 9.826 ( 0.000 -7.486 -7.155) 10.356 9.826 ( 0.000 7.486 -7.155) 10.356 11.615 ( 0.000 -8.588 15.150) 17.415 11.615 ( 0.000 8.588 15.150) 17.415 12.081 ( 0.000 -7.012 -9.633) 11.914 12.081 ( 0.000 7.012 -9.633) 11.914 12.672 ( 0.000 -1.018 2.478) 2.679 12.672 ( 0.000 1.018 2.478) 2.679 12.788 ( 0.000 -2.166 -1.148) 2.452 12.788 ( 0.000 2.166 -1.148) 2.452 ======================= Grid point 157 (59/75) ======================= q-point: ( 0.20 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( -1.585 0.000 0.683) 1.726 1.390 ( -0.344 0.000 -1.223) 1.270 1.420 ( -1.941 0.000 -2.736) 3.354 1.458 ( -0.586 0.000 -1.977) 2.062 1.486 ( -2.055 0.000 8.665) 8.905 1.556 ( -1.392 0.000 10.340) 10.433 1.678 ( -6.102 0.000 1.476) 6.278 1.697 ( -3.013 -0.000 0.021) 3.013 1.843 ( 1.176 0.000 -1.757) 2.115 1.900 ( 4.753 -0.000 -0.018) 4.753 1.927 ( 7.417 0.000 -4.028) 8.441 1.979 ( 0.576 0.000 -2.709) 2.770 2.038 ( 2.577 0.000 6.828) 7.298 2.181 ( 4.138 0.000 5.715) 7.056 2.257 ( -0.845 0.000 -1.835) 2.020 2.313 ( -4.332 0.000 -0.686) 4.386 2.314 ( 0.383 -0.000 -1.830) 1.869 2.436 ( -3.316 0.000 0.980) 3.458 2.486 ( 2.821 0.000 -7.042) 7.586 2.553 ( 0.985 0.000 -6.754) 6.825 2.806 ( 0.429 -0.000 3.750) 3.774 2.815 ( 0.828 0.000 5.907) 5.965 2.934 ( -2.830 0.000 10.749) 11.115 3.020 ( -2.111 0.000 8.289) 8.553 3.100 ( -1.582 0.000 -3.182) 3.554 3.155 ( -1.648 0.000 -2.380) 2.895 3.237 ( -0.729 0.000 -3.139) 3.223 3.355 ( 0.253 0.000 -2.637) 2.649 3.450 ( 3.515 0.000 9.952) 10.555 3.477 ( 7.562 0.000 4.485) 8.792 3.671 ( -5.356 0.000 -0.757) 5.409 3.832 ( -0.419 0.000 -3.295) 3.321 4.119 ( 0.718 0.000 5.152) 5.202 4.157 ( 1.053 0.000 5.401) 5.503 4.568 ( 0.030 0.000 -16.965) 16.965 4.572 ( 0.123 0.000 -16.474) 16.475 5.211 ( 2.831 0.000 9.774) 10.176 5.215 ( 2.769 -0.000 9.074) 9.487 5.529 ( 6.648 0.000 -7.068) 9.703 5.558 ( 7.852 0.000 -7.745) 11.029 6.149 ( -4.663 0.000 -4.558) 6.520 6.203 ( -2.418 0.000 -5.819) 6.301 6.358 ( -3.635 -0.000 -13.677) 14.152 6.359 ( -3.942 0.000 -13.404) 13.971 8.860 ( -1.461 -0.000 14.824) 14.896 8.894 ( -0.751 0.000 15.115) 15.133 9.441 ( -1.159 0.000 7.624) 7.711 9.484 ( -3.359 0.000 -4.390) 5.528 9.495 ( -1.867 0.000 3.448) 3.922 9.568 ( -6.673 0.000 -10.920) 12.798 9.853 ( 7.187 0.000 -9.028) 11.539 9.976 ( 6.634 0.000 -12.592) 14.233 11.573 ( -2.318 0.000 16.169) 16.334 11.617 ( -1.319 0.000 14.367) 14.427 12.072 ( -0.737 0.000 -10.144) 10.171 12.076 ( -0.662 -0.000 -9.814) 9.837 12.670 ( 0.008 -0.000 3.358) 3.358 12.674 ( 0.013 0.000 2.723) 2.723 12.796 ( 1.315 0.000 -1.126) 1.731 12.812 ( 1.535 0.000 -1.903) 2.445 ======================= Grid point 159 (60/75) ======================= q-point: ( 0.40 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( 1.096 0.000 1.032) 1.506 1.376 ( -1.133 0.000 -1.324) 1.743 1.404 ( 0.166 -0.000 -1.405) 1.415 1.429 ( -2.400 0.000 0.448) 2.442 1.466 ( 0.343 0.000 6.817) 6.826 1.503 ( -3.153 0.000 6.801) 7.496 1.604 ( -0.598 0.000 1.607) 1.714 1.637 ( -3.101 0.000 0.596) 3.158 1.893 ( 3.160 0.000 0.907) 3.288 1.942 ( -1.733 0.000 2.525) 3.063 2.007 ( 4.589 -0.000 -0.512) 4.617 2.045 ( 2.849 0.000 -3.662) 4.640 2.124 ( 4.690 0.000 0.699) 4.742 2.189 ( -1.532 0.000 1.746) 2.323 2.232 ( -1.986 0.000 -0.396) 2.026 2.277 ( -4.109 0.000 -1.417) 4.347 2.312 ( 3.774 0.000 0.525) 3.810 2.374 ( -2.839 0.000 -0.196) 2.846 2.537 ( 2.007 0.000 -8.281) 8.521 2.558 ( -0.351 0.000 -8.970) 8.977 2.820 ( 0.967 -0.000 6.437) 6.509 2.830 ( 0.369 0.000 7.667) 7.676 2.901 ( -0.103 0.000 12.632) 12.632 2.943 ( -4.050 0.000 11.056) 11.774 3.101 ( 0.489 0.000 -4.194) 4.222 3.119 ( -1.609 0.000 -4.117) 4.420 3.264 ( 3.147 0.000 -5.839) 6.633 3.329 ( -2.943 0.000 -5.536) 6.270 3.515 ( 3.083 0.000 10.394) 10.841 3.563 ( -1.437 0.000 6.855) 7.004 3.654 ( 5.867 0.000 1.538) 6.066 3.771 ( -5.339 0.000 -0.197) 5.343 4.146 ( 1.502 0.000 3.251) 3.581 4.164 ( -0.336 0.000 3.786) 3.801 4.570 ( 0.167 -0.000 -17.267) 17.268 4.573 ( -0.074 0.000 -16.945) 16.945 5.266 ( 2.153 -0.000 11.564) 11.763 5.267 ( 2.011 0.000 11.137) 11.317 5.675 ( 7.118 0.000 -8.782) 11.304 5.707 ( 5.244 0.000 -9.991) 11.284 6.069 ( -1.946 0.000 -3.596) 4.089 6.123 ( -5.620 0.000 -5.186) 7.647 6.283 ( -2.661 -0.000 -13.768) 14.023 6.288 ( -2.855 0.000 -13.982) 14.271 8.846 ( 0.210 0.000 13.812) 13.813 8.867 ( -1.705 0.000 13.891) 13.995 9.401 ( -2.404 0.000 -12.058) 12.295 9.402 ( -2.213 0.000 -7.532) 7.850 9.500 ( -0.553 0.000 8.547) 8.565 9.501 ( -0.007 -0.000 13.570) 13.570 9.984 ( 5.670 0.000 -12.288) 13.533 10.042 ( 0.069 0.000 -13.696) 13.696 11.549 ( 0.197 0.000 15.997) 15.998 11.577 ( -2.339 0.000 14.826) 15.009 12.060 ( -0.352 0.000 -10.603) 10.608 12.062 ( -0.542 -0.000 -10.398) 10.412 12.672 ( 0.182 0.000 3.958) 3.962 12.674 ( -0.020 0.000 3.647) 3.647 12.823 ( 1.201 0.000 -1.808) 2.171 12.832 ( 0.368 0.000 -2.204) 2.235 ======================= Grid point 180 (61/75) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 0.000 0.000 -11.352) 11.352 0.866 ( 0.000 0.000 11.352) 11.352 1.137 ( 0.000 0.000 -3.508) 3.508 1.137 ( 0.000 0.000 3.508) 3.508 1.846 ( 0.000 0.000 -8.907) 8.907 1.846 ( 0.000 0.000 8.907) 8.907 1.855 ( 0.000 0.000 -1.643) 1.643 1.855 ( 0.000 0.000 1.643) 1.643 2.023 ( 0.000 0.000 -6.783) 6.783 2.023 ( 0.000 0.000 6.783) 6.783 2.164 ( 0.000 0.000 -3.593) 3.593 2.164 ( 0.000 0.000 3.593) 3.593 2.209 ( 0.000 0.000 -1.496) 1.496 2.209 ( 0.000 0.000 1.496) 1.496 2.391 ( 0.000 0.000 -2.317) 2.317 2.391 ( 0.000 0.000 2.317) 2.317 2.617 ( 0.000 0.000 -4.135) 4.135 2.617 ( 0.000 0.000 4.135) 4.135 2.727 ( 0.000 0.000 -9.750) 9.750 2.727 ( 0.000 0.000 9.750) 9.750 2.937 ( 0.000 0.000 -0.136) 0.136 2.937 ( 0.000 0.000 0.136) 0.136 2.951 ( 0.000 0.000 -3.379) 3.379 2.951 ( 0.000 0.000 3.379) 3.379 3.117 ( 0.000 0.000 -12.505) 12.505 3.117 ( 0.000 0.000 12.505) 12.505 3.464 ( 0.000 0.000 -7.058) 7.058 3.464 ( 0.000 0.000 7.058) 7.058 3.543 ( 0.000 0.000 -15.064) 15.064 3.543 ( 0.000 0.000 15.064) 15.064 3.655 ( 0.000 0.000 -10.776) 10.776 3.655 ( 0.000 0.000 10.776) 10.776 4.069 ( 0.000 0.000 -16.511) 16.511 4.069 ( 0.000 0.000 16.511) 16.511 4.202 ( 0.000 0.000 -12.764) 12.764 4.202 ( 0.000 0.000 12.764) 12.764 5.218 ( 0.000 0.000 -7.545) 7.545 5.218 ( 0.000 0.000 7.545) 7.545 5.475 ( 0.000 0.000 -0.861) 0.861 5.475 ( 0.000 0.000 0.861) 0.861 5.846 ( 0.000 0.000 -3.357) 3.357 5.846 ( 0.000 0.000 3.357) 3.357 6.368 ( 0.000 0.000 -18.153) 18.153 6.368 ( 0.000 0.000 18.153) 18.153 8.675 ( 0.000 0.000 -6.813) 6.813 8.675 ( 0.000 0.000 6.813) 6.813 8.953 ( 0.000 0.000 -3.654) 3.654 8.953 ( 0.000 0.000 3.654) 3.654 9.560 ( 0.000 0.000 -5.429) 5.429 9.560 ( 0.000 0.000 5.429) 5.429 10.470 ( 0.000 0.000 -13.908) 13.908 10.470 ( 0.000 0.000 13.908) 13.908 11.789 ( 0.000 0.000 -6.956) 6.956 11.789 ( 0.000 0.000 6.956) 6.956 12.349 ( 0.000 0.000 -4.565) 4.565 12.349 ( 0.000 0.000 4.565) 4.565 12.582 ( 0.000 0.000 -0.574) 0.574 12.582 ( 0.000 0.000 0.574) 0.574 12.882 ( 0.000 0.000 -10.073) 10.073 12.882 ( 0.000 0.000 10.073) 10.073 ======================= Grid point 182 (62/75) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 6.950 0.000 -9.459) 11.738 0.937 ( 6.950 0.000 9.459) 11.738 1.172 ( 3.075 0.000 -2.044) 3.693 1.172 ( 3.075 0.000 2.044) 3.693 1.821 ( -2.161 0.000 -4.601) 5.083 1.821 ( -2.161 0.000 4.601) 5.083 1.870 ( 0.630 0.000 -3.860) 3.911 1.870 ( 0.630 0.000 3.860) 3.911 1.921 ( -7.626 0.000 -4.056) 8.637 1.921 ( -7.626 0.000 4.056) 8.637 2.124 ( -6.075 0.000 -0.809) 6.129 2.124 ( -6.075 0.000 0.809) 6.129 2.236 ( 4.284 0.000 -1.573) 4.564 2.236 ( 4.284 0.000 1.573) 4.564 2.416 ( 2.541 0.000 -0.357) 2.566 2.416 ( 2.541 0.000 0.357) 2.566 2.574 ( -5.395 0.000 -3.841) 6.623 2.574 ( -5.395 0.000 3.841) 6.623 2.653 ( -4.331 0.000 -3.113) 5.334 2.653 ( -4.331 0.000 3.113) 5.334 3.003 ( 5.903 0.000 -0.387) 5.916 3.003 ( 5.903 0.000 0.387) 5.916 3.038 ( 6.134 0.000 -2.784) 6.737 3.038 ( 6.134 0.000 2.784) 6.737 3.141 ( 2.472 0.000 -11.707) 11.965 3.141 ( 2.472 0.000 11.707) 11.965 3.417 ( -4.420 0.000 -8.459) 9.544 3.417 ( -4.420 0.000 8.459) 9.544 3.550 ( 0.571 0.000 -14.834) 14.845 3.550 ( 0.571 0.000 14.834) 14.845 3.638 ( -1.693 0.000 -11.895) 12.015 3.638 ( -1.693 0.000 11.895) 12.015 4.093 ( 2.236 0.000 -15.443) 15.604 4.093 ( 2.236 0.000 15.443) 15.604 4.198 ( -0.499 0.000 -12.790) 12.800 4.198 ( -0.499 0.000 12.790) 12.800 5.284 ( 6.747 0.000 -5.659) 8.806 5.284 ( 6.747 0.000 5.659) 8.806 5.571 ( 9.679 0.000 -3.840) 10.412 5.571 ( 9.679 0.000 3.840) 10.412 5.793 ( -5.413 0.000 -2.695) 6.046 5.793 ( -5.413 0.000 2.695) 6.046 6.293 ( -7.801 0.000 -17.282) 18.961 6.293 ( -7.801 0.000 17.282) 18.961 8.693 ( 1.864 0.000 -5.752) 6.047 8.693 ( 1.864 0.000 5.752) 6.047 8.909 ( -4.082 0.000 -2.544) 4.810 8.909 ( -4.082 0.000 2.544) 4.810 9.648 ( 8.695 0.000 -5.946) 10.533 9.648 ( 8.695 0.000 5.946) 10.533 10.365 ( -10.266 0.000 -11.949) 15.753 10.365 ( -10.266 0.000 11.949) 15.753 11.880 ( 8.760 0.000 -4.507) 9.851 11.880 ( 8.760 0.000 4.507) 9.851 12.328 ( -2.396 0.000 -4.115) 4.762 12.328 ( -2.396 0.000 4.115) 4.762 12.592 ( 1.111 0.000 -0.001) 1.111 12.592 ( 1.111 0.000 0.001) 1.111 12.829 ( -5.179 0.000 -8.449) 9.910 12.829 ( -5.179 0.000 8.449) 9.910 ======================= Grid point 184 (63/75) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 8.501 0.000 -5.821) 10.303 1.094 ( 8.501 0.000 5.821) 10.303 1.202 ( -1.662 0.000 -1.814) 2.460 1.202 ( -1.662 0.000 1.814) 2.460 1.769 ( -2.537 0.000 -0.100) 2.539 1.769 ( -2.537 0.000 0.100) 2.539 1.783 ( -3.785 0.000 -3.603) 5.226 1.783 ( -3.785 0.000 3.603) 5.226 1.919 ( 3.144 0.000 -3.388) 4.622 1.919 ( 3.144 0.000 3.388) 4.622 2.004 ( -5.811 0.000 -2.031) 6.156 2.004 ( -5.811 0.000 2.031) 6.156 2.328 ( 5.462 0.000 -1.620) 5.697 2.328 ( 5.462 0.000 1.620) 5.697 2.443 ( -6.253 0.000 -3.098) 6.978 2.443 ( -6.253 0.000 3.098) 6.978 2.489 ( 3.967 0.000 -1.864) 4.383 2.489 ( 3.967 0.000 1.864) 4.383 2.577 ( -4.458 0.000 -0.567) 4.494 2.577 ( -4.458 0.000 0.567) 4.494 3.109 ( 3.941 0.000 -3.520) 5.284 3.109 ( 3.941 0.000 3.520) 5.284 3.123 ( 2.263 0.000 -4.347) 4.900 3.123 ( 2.263 0.000 4.347) 4.900 3.207 ( 4.657 0.000 -11.860) 12.741 3.207 ( 4.657 0.000 11.860) 12.741 3.314 ( -6.091 0.000 -10.409) 12.060 3.314 ( -6.091 0.000 10.409) 12.060 3.566 ( 1.256 0.000 -14.988) 15.040 3.566 ( 1.256 0.000 14.988) 15.040 3.599 ( -2.130 0.000 -13.865) 14.027 3.599 ( -2.130 0.000 13.865) 14.027 4.140 ( 2.494 0.000 -13.866) 14.088 4.140 ( 2.494 0.000 13.866) 14.088 4.179 ( -1.529 0.000 -13.036) 13.125 4.179 ( -1.529 0.000 13.036) 13.125 5.452 ( 10.343 0.000 -2.062) 10.546 5.452 ( 10.343 0.000 2.062) 10.546 5.646 ( -9.338 0.000 -0.958) 9.387 5.646 ( -9.338 0.000 0.958) 9.387 5.814 ( 14.463 0.000 -9.772) 17.455 5.814 ( 14.463 0.000 9.772) 17.455 6.087 ( -13.465 0.000 -14.546) 19.822 6.087 ( -13.465 0.000 14.546) 19.822 8.744 ( 3.526 0.000 -3.106) 4.699 8.744 ( 3.526 0.000 3.106) 4.699 8.823 ( -4.623 0.000 -0.011) 4.623 8.823 ( -4.623 0.000 0.011) 4.623 9.861 ( 13.207 0.000 -7.087) 14.988 9.861 ( 13.207 0.000 7.087) 14.988 10.125 ( -14.136 0.000 -9.002) 16.759 10.125 ( -14.136 0.000 9.002) 16.759 12.074 ( 10.636 0.000 -0.300) 10.641 12.074 ( 10.636 0.000 0.300) 10.641 12.245 ( -6.796 0.000 -2.709) 7.316 12.245 ( -6.796 0.000 2.709) 7.316 12.630 ( 3.143 0.000 -1.713) 3.579 12.630 ( 3.143 0.000 1.713) 3.579 12.716 ( -5.870 0.000 -4.798) 7.582 12.716 ( -5.870 0.000 4.798) 7.582 ======================= Grid point 190 (64/75) ======================= q-point: ( 0.00 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 0.000 6.551 -9.766) 11.760 0.934 ( 0.000 6.551 9.766) 11.760 1.159 ( 0.000 2.349 -3.139) 3.920 1.159 ( 0.000 2.349 3.139) 3.920 1.822 ( 0.000 -2.912 -1.226) 3.160 1.822 ( 0.000 -2.912 1.226) 3.160 1.827 ( 0.000 -2.119 -6.365) 6.708 1.827 ( 0.000 -2.119 6.365) 6.708 2.006 ( 0.000 -1.613 -5.981) 6.194 2.006 ( 0.000 -1.613 5.981) 6.194 2.147 ( 0.000 -1.687 -4.115) 4.447 2.147 ( 0.000 -1.687 4.115) 4.447 2.232 ( 0.000 1.692 -2.437) 2.967 2.232 ( 0.000 1.692 2.437) 2.967 2.306 ( 0.000 -5.809 -1.121) 5.917 2.306 ( 0.000 -5.809 1.121) 5.917 2.656 ( 0.000 -0.024 -2.232) 2.232 2.656 ( 0.000 -0.024 2.232) 2.232 2.658 ( 0.000 -6.226 -9.000) 10.944 2.658 ( 0.000 -6.226 9.000) 10.944 2.909 ( 0.000 -0.282 -0.754) 0.805 2.909 ( 0.000 -0.282 0.754) 0.805 2.917 ( 0.000 -2.676 -3.848) 4.687 2.917 ( 0.000 -2.676 3.848) 4.687 3.180 ( 0.000 5.188 -9.357) 10.698 3.180 ( 0.000 5.188 9.357) 10.698 3.496 ( 0.000 -0.258 -7.796) 7.800 3.496 ( 0.000 -0.258 7.796) 7.800 3.533 ( 0.000 -1.112 -14.684) 14.726 3.533 ( 0.000 -1.112 14.684) 14.726 3.604 ( 0.000 -2.248 -4.374) 4.918 3.604 ( 0.000 -2.248 4.374) 4.918 4.104 ( 0.000 3.396 -15.108) 15.485 4.104 ( 0.000 3.396 15.108) 15.485 4.219 ( 0.000 1.461 -12.789) 12.872 4.219 ( 0.000 1.461 12.789) 12.872 5.218 ( 0.000 0.206 -7.789) 7.791 5.218 ( 0.000 0.206 7.789) 7.791 5.469 ( 0.000 -0.685 -0.320) 0.756 5.469 ( 0.000 -0.685 0.320) 0.756 5.898 ( 0.000 4.925 -3.581) 6.089 5.898 ( 0.000 4.925 3.581) 6.089 6.347 ( 0.000 -1.955 -16.250) 16.367 6.347 ( 0.000 -1.955 16.250) 16.367 8.756 ( 0.000 7.788 -8.914) 11.837 8.756 ( 0.000 7.788 8.914) 11.837 9.001 ( 0.000 4.624 -5.539) 7.216 9.001 ( 0.000 4.624 5.539) 7.216 9.549 ( 0.000 -0.979 -5.774) 5.856 9.549 ( 0.000 -0.979 5.774) 5.856 10.365 ( 0.000 -10.051 -12.663) 16.167 10.365 ( 0.000 -10.051 12.663) 16.167 11.778 ( 0.000 -0.943 -7.694) 7.752 11.778 ( 0.000 -0.943 7.694) 7.752 12.343 ( 0.000 -1.387 -4.120) 4.347 12.343 ( 0.000 -1.387 4.120) 4.347 12.599 ( 0.000 1.706 -1.590) 2.332 12.599 ( 0.000 1.706 1.590) 2.332 12.839 ( 0.000 -3.679 -8.145) 8.937 12.839 ( 0.000 -3.679 8.145) 8.937 ======================= Grid point 192 (65/75) ======================= q-point: ( 0.20 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 5.039 4.431 -8.152) 10.558 0.982 ( 5.039 4.431 8.152) 10.558 1.200 ( 3.271 2.827 -1.536) 4.588 1.200 ( 3.271 2.827 1.536) 4.588 1.788 ( -2.646 -3.074 -2.168) 4.599 1.788 ( -2.646 -3.074 2.168) 4.599 1.845 ( 0.501 -2.224 -3.692) 4.339 1.845 ( 0.501 -2.224 3.692) 4.339 1.916 ( -5.952 -0.615 -5.698) 8.263 1.916 ( -5.952 -0.615 5.698) 8.263 2.138 ( -5.281 0.797 -0.679) 5.384 2.138 ( -5.281 0.797 0.679) 5.384 2.219 ( 3.366 -1.556 -1.756) 4.103 2.219 ( 3.366 -1.556 1.756) 4.103 2.365 ( 4.216 -3.656 -0.903) 5.653 2.365 ( 4.216 -3.656 0.903) 5.653 2.544 ( -6.940 -3.478 -3.924) 8.698 2.544 ( -6.940 -3.478 3.924) 8.698 2.642 ( -3.658 -2.173 -2.072) 4.732 2.642 ( -3.658 -2.173 2.072) 4.732 2.956 ( 3.986 -2.867 -5.785) 7.588 2.956 ( 3.986 -2.867 5.785) 7.588 2.988 ( 5.077 -2.852 -4.616) 7.431 2.988 ( 5.077 -2.852 4.616) 7.431 3.223 ( 4.251 5.954 -8.831) 11.467 3.223 ( 4.251 5.954 8.831) 11.467 3.471 ( -2.433 2.114 -6.411) 7.176 3.471 ( -2.433 2.114 6.411) 7.176 3.529 ( -0.437 -2.403 -14.029) 14.240 3.529 ( -0.437 -2.403 14.029) 14.240 3.583 ( -2.022 -2.893 -6.744) 7.612 3.583 ( -2.022 -2.893 6.744) 7.612 4.124 ( 1.926 2.995 -14.356) 14.791 4.124 ( 1.926 2.995 14.356) 14.791 4.216 ( -0.374 1.602 -12.696) 12.803 4.216 ( -0.374 1.602 12.696) 12.803 5.284 ( 6.657 0.141 -6.085) 9.020 5.284 ( 6.657 0.141 6.085) 9.020 5.543 ( 6.857 -2.189 -1.998) 7.470 5.543 ( 6.857 -2.189 1.998) 7.470 5.860 ( -3.290 5.794 -3.551) 7.550 5.860 ( -3.290 5.794 3.551) 7.550 6.280 ( -7.001 -1.257 -15.473) 17.030 6.280 ( -7.001 -1.257 15.473) 17.030 8.768 ( 1.255 7.193 -7.851) 10.721 8.768 ( 1.255 7.193 7.851) 10.721 8.956 ( -4.048 4.581 -4.713) 7.719 8.956 ( -4.048 4.581 4.713) 7.719 9.633 ( 8.256 -1.324 -6.296) 10.467 9.633 ( 8.256 -1.324 6.296) 10.467 10.277 ( -8.680 -8.417 -11.247) 16.513 10.277 ( -8.680 -8.417 11.247) 16.513 11.854 ( 7.426 -2.318 -6.229) 9.966 11.854 ( 7.426 -2.318 6.229) 9.966 12.309 ( -3.706 -2.600 -3.871) 5.956 12.309 ( -3.706 -2.600 3.871) 5.956 12.613 ( 1.437 2.034 -1.638) 2.981 12.613 ( 1.437 2.034 1.638) 2.981 12.802 ( -3.575 -2.195 -6.970) 8.135 12.802 ( -3.575 -2.195 6.970) 8.135 ======================= Grid point 194 (66/75) ======================= q-point: ( 0.40 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( 7.582 1.642 -5.319) 9.406 1.109 ( 7.582 1.642 5.319) 9.406 1.220 ( -2.638 1.812 -2.060) 3.806 1.220 ( -2.638 1.812 2.060) 3.806 1.747 ( -0.274 -1.471 -1.184) 1.908 1.747 ( -0.274 -1.471 1.184) 1.908 1.789 ( -3.963 -0.247 -2.791) 4.854 1.789 ( -3.963 -0.247 2.791) 4.854 1.913 ( 3.646 -0.604 -3.206) 4.892 1.913 ( 3.646 -0.604 3.206) 4.892 2.014 ( -6.719 0.778 -1.130) 6.858 2.014 ( -6.719 0.778 1.130) 6.858 2.304 ( 5.099 -2.122 -1.962) 5.861 2.304 ( 5.099 -2.122 1.962) 5.861 2.405 ( -4.749 -3.014 -2.711) 6.243 2.405 ( -4.749 -3.014 2.711) 6.243 2.466 ( 3.557 -2.463 -1.854) 4.707 2.466 ( 3.557 -2.463 1.854) 4.707 2.557 ( -4.954 -2.498 -0.347) 5.559 2.557 ( -4.954 -2.498 0.347) 5.559 3.027 ( 2.991 -4.420 -7.036) 8.831 3.027 ( 2.991 -4.420 7.036) 8.831 3.050 ( 0.955 -4.412 -6.374) 7.811 3.050 ( 0.955 -4.412 6.374) 7.811 3.321 ( 5.469 7.192 -8.436) 12.362 3.321 ( 5.469 7.192 8.436) 12.362 3.411 ( -3.916 6.205 -6.634) 9.892 3.411 ( -3.916 6.205 6.634) 9.892 3.523 ( 0.034 -4.138 -14.330) 14.915 3.523 ( 0.034 -4.138 14.330) 14.915 3.541 ( -1.926 -4.609 -12.274) 13.252 3.541 ( -1.926 -4.609 12.274) 13.252 4.166 ( 2.238 2.364 -13.211) 13.606 4.166 ( 2.238 2.364 13.211) 13.606 4.201 ( -1.350 1.918 -12.690) 12.905 4.201 ( -1.350 1.918 12.690) 12.905 5.447 ( 9.714 -0.386 -2.602) 10.064 5.447 ( 9.714 -0.386 2.602) 10.064 5.603 ( -4.451 -2.984 -0.918) 5.437 5.603 ( -4.451 -2.984 0.918) 5.437 5.879 ( 8.588 5.096 -8.064) 12.836 5.879 ( 8.588 5.096 8.064) 12.836 6.096 ( -11.841 0.765 -12.967) 17.577 6.096 ( -11.841 0.765 12.967) 17.577 8.806 ( 2.826 5.937 -5.484) 8.562 8.806 ( 2.826 5.937 5.484) 8.562 8.874 ( -4.239 4.934 -3.964) 7.618 8.874 ( -4.239 4.934 3.964) 7.618 9.831 ( 12.107 -2.757 -7.325) 14.416 9.831 ( 12.107 -2.757 7.325) 14.416 10.069 ( -12.505 -5.333 -8.929) 16.265 10.069 ( -12.505 -5.333 8.929) 16.265 12.026 ( 9.929 -4.408 -4.167) 11.635 12.026 ( 9.929 -4.408 4.167) 11.635 12.200 ( -7.837 -4.563 -3.667) 9.782 12.200 ( -7.837 -4.563 3.667) 9.782 12.654 ( 2.951 2.206 -2.656) 4.542 12.654 ( 2.951 2.206 2.656) 4.542 12.723 ( -4.234 0.729 -4.581) 6.280 12.723 ( -4.234 0.729 4.581) 6.280 ======================= Grid point 200 (67/75) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( 0.000 9.895 -6.397) 11.783 1.101 ( 0.000 9.895 6.397) 11.783 1.232 ( 0.000 4.977 -2.656) 5.642 1.232 ( 0.000 4.977 2.656) 5.642 1.761 ( 0.000 -2.839 -1.451) 3.188 1.761 ( 0.000 -2.839 1.451) 3.188 1.762 ( 0.000 -4.108 -1.193) 4.278 1.762 ( 0.000 -4.108 1.193) 4.278 1.964 ( 0.000 -2.636 -4.886) 5.552 1.964 ( 0.000 -2.636 4.886) 5.552 2.083 ( 0.000 -5.257 -4.877) 7.171 2.083 ( 0.000 -5.257 4.877) 7.171 2.217 ( 0.000 -3.082 -4.885) 5.776 2.217 ( 0.000 -3.082 4.885) 5.776 2.261 ( 0.000 1.004 -0.724) 1.238 2.261 ( 0.000 1.004 0.724) 1.238 2.523 ( 0.000 -6.718 -8.768) 11.045 2.523 ( 0.000 -6.718 8.768) 11.045 2.572 ( 0.000 -6.459 -2.729) 7.011 2.572 ( 0.000 -6.459 2.729) 7.011 2.870 ( 0.000 -1.630 -3.041) 3.450 2.870 ( 0.000 -1.630 3.041) 3.450 2.968 ( 0.000 4.723 -3.232) 5.723 2.968 ( 0.000 4.723 3.232) 5.723 3.282 ( 0.000 4.251 -3.661) 5.610 3.282 ( 0.000 4.251 3.661) 5.610 3.362 ( 0.000 -9.961 -12.055) 15.638 3.362 ( 0.000 -9.961 12.055) 15.638 3.504 ( 0.000 -1.157 -16.318) 16.359 3.504 ( 0.000 -1.157 16.318) 16.359 3.647 ( 0.000 3.218 -5.379) 6.268 3.647 ( 0.000 3.218 5.379) 6.268 4.188 ( 0.000 4.659 -12.255) 13.110 4.188 ( 0.000 4.659 12.255) 13.110 4.250 ( 0.000 1.638 -13.098) 13.200 4.250 ( 0.000 1.638 13.098) 13.200 5.233 ( 0.000 1.385 -8.221) 8.336 5.233 ( 0.000 1.385 8.221) 8.336 5.446 ( 0.000 -1.725 -2.209) 2.803 5.446 ( 0.000 -1.725 2.209) 2.803 6.014 ( 0.000 6.332 -3.807) 7.389 6.014 ( 0.000 6.332 3.807) 7.389 6.302 ( 0.000 -2.363 -11.991) 12.222 6.302 ( 0.000 -2.363 11.991) 12.222 8.946 ( 0.000 10.544 -13.689) 17.279 8.946 ( 0.000 10.544 13.689) 17.279 9.115 ( 0.000 6.345 -9.815) 11.687 9.115 ( 0.000 6.345 9.815) 11.687 9.536 ( 0.000 0.122 -6.854) 6.855 9.536 ( 0.000 0.122 6.854) 6.855 10.119 ( 0.000 -13.904 -10.457) 17.397 10.119 ( 0.000 -13.904 10.457) 17.397 11.761 ( 0.000 -0.466 -9.414) 9.426 11.761 ( 0.000 -0.466 9.414) 9.426 12.255 ( 0.000 -7.955 -6.020) 9.976 12.255 ( 0.000 -7.955 6.020) 9.976 12.643 ( 0.000 2.644 -2.531) 3.661 12.643 ( 0.000 2.644 2.531) 3.661 12.779 ( 0.000 -1.829 -4.418) 4.782 12.779 ( 0.000 -1.829 4.418) 4.782 ======================= Grid point 202 (68/75) ======================= q-point: ( 0.20 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( 1.193 7.261 -4.985) 8.888 1.099 ( 1.193 7.261 4.985) 8.888 1.282 ( 2.958 5.268 -0.635) 6.075 1.282 ( 2.958 5.268 0.635) 6.075 1.721 ( -2.030 -3.422 -1.994) 4.451 1.721 ( -2.030 -3.422 1.994) 4.451 1.790 ( 0.737 -3.075 -2.222) 3.865 1.790 ( 0.737 -3.075 2.222) 3.865 1.891 ( -4.200 -2.163 -5.660) 7.373 1.891 ( -4.200 -2.163 5.660) 7.373 2.118 ( -0.552 -3.444 -3.347) 4.834 2.118 ( -0.552 -3.444 3.347) 4.834 2.190 ( 0.329 -1.228 -3.075) 3.327 2.190 ( 0.329 -1.228 3.075) 3.327 2.309 ( 3.594 -1.772 -1.165) 4.173 2.309 ( 3.594 -1.772 1.165) 4.173 2.461 ( -4.701 -4.304 -4.319) 7.699 2.461 ( -4.701 -4.304 4.319) 7.699 2.552 ( -2.784 -5.967 -2.037) 6.893 2.552 ( -2.784 -5.967 2.037) 6.893 2.902 ( 2.995 -2.121 -3.742) 5.241 2.902 ( 2.995 -2.121 3.742) 5.241 2.988 ( 1.438 2.139 -3.573) 4.406 2.988 ( 1.438 2.139 3.573) 4.406 3.310 ( 2.188 -0.566 -4.044) 4.633 3.310 ( 2.188 -0.566 4.044) 4.633 3.376 ( 1.760 -6.404 -10.079) 12.071 3.376 ( 1.760 -6.404 10.079) 12.071 3.482 ( -1.665 -0.404 -14.585) 14.685 3.482 ( -1.665 -0.404 14.585) 14.685 3.635 ( -1.535 4.321 -6.705) 8.123 3.635 ( -1.535 4.321 6.705) 8.123 4.196 ( 0.902 3.910 -12.223) 12.865 4.196 ( 0.902 3.910 12.223) 12.865 4.251 ( -0.044 1.836 -12.581) 12.715 4.251 ( -0.044 1.836 12.581) 12.715 5.296 ( 6.361 1.221 -6.769) 9.369 5.296 ( 6.361 1.221 6.769) 9.369 5.499 ( 4.765 -2.327 -1.119) 5.420 5.499 ( 4.765 -2.327 1.119) 5.420 5.985 ( -2.490 6.346 -3.897) 7.853 5.985 ( -2.490 6.346 3.897) 7.853 6.250 ( -5.461 -1.666 -11.403) 12.753 6.250 ( -5.461 -1.666 11.403) 12.753 8.943 ( -0.162 9.665 -12.436) 15.751 8.943 ( -0.162 9.665 12.436) 15.751 9.069 ( -3.984 6.306 -8.930) 11.636 9.069 ( -3.984 6.306 8.930) 11.636 9.611 ( 7.080 -0.512 -7.521) 10.342 9.611 ( 7.080 -0.512 7.521) 10.342 10.070 ( -5.003 -11.684 -10.038) 16.196 10.070 ( -5.003 -11.684 10.038) 16.196 11.806 ( 4.649 -2.081 -8.935) 10.285 11.806 ( 4.649 -2.081 8.935) 10.285 12.204 ( -5.183 -8.132 -6.331) 11.535 12.204 ( -5.183 -8.132 6.331) 11.535 12.662 ( 1.763 2.705 -2.465) 4.062 12.662 ( 1.763 2.705 2.465) 4.062 12.769 ( -0.978 -0.821 -4.274) 4.461 12.769 ( -0.978 -0.821 4.274) 4.461 ======================= Grid point 204 (69/75) ======================= q-point: ( 0.40 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 5.464 4.236 -3.866) 7.922 1.165 ( 5.464 4.236 3.866) 7.922 1.272 ( -4.325 3.407 -2.268) 5.955 1.272 ( -4.325 3.407 2.268) 5.955 1.714 ( 1.565 -2.186 -1.560) 3.109 1.714 ( 1.565 -2.186 1.560) 3.109 1.761 ( -2.910 -2.830 -1.557) 4.348 1.761 ( -2.910 -2.830 1.557) 4.348 1.901 ( 4.760 -0.338 -3.831) 6.120 1.901 ( 4.760 -0.338 3.831) 6.120 2.023 ( -7.121 0.053 -1.375) 7.252 2.023 ( -7.121 0.053 1.375) 7.252 2.257 ( 4.836 -2.700 -2.595) 6.116 2.257 ( 4.836 -2.700 2.595) 6.116 2.343 ( -3.044 -3.380 -2.783) 5.332 2.343 ( -3.044 -3.380 2.783) 5.332 2.409 ( 2.258 -2.478 -2.415) 4.132 2.409 ( 2.258 -2.478 2.415) 4.132 2.481 ( -4.194 -4.366 -0.962) 6.130 2.481 ( -4.194 -4.366 0.962) 6.130 2.962 ( 2.871 -2.222 -3.996) 5.398 2.962 ( 2.871 -2.222 3.996) 5.398 2.998 ( -0.687 -0.988 -3.930) 4.110 2.998 ( -0.687 -0.988 3.930) 4.110 3.347 ( 1.966 -6.946 -6.371) 9.628 3.347 ( 1.966 -6.946 6.371) 9.628 3.387 ( -1.726 -7.094 -3.845) 8.251 3.387 ( -1.726 -7.094 3.845) 8.251 3.499 ( 4.055 5.808 -9.903) 12.175 3.499 ( 4.055 5.808 9.903) 12.175 3.582 ( -3.948 5.904 -8.049) 10.734 3.582 ( -3.948 5.904 8.049) 10.734 4.220 ( 1.428 2.792 -11.907) 12.313 4.220 ( 1.428 2.792 11.907) 12.313 4.243 ( -0.873 2.171 -11.930) 12.157 4.243 ( -0.873 2.171 11.930) 12.157 5.445 ( 8.345 0.376 -3.617) 9.103 5.445 ( 8.345 0.376 3.617) 9.103 5.554 ( -1.336 -1.979 -0.903) 2.553 5.554 ( -1.336 -1.979 0.903) 2.553 5.977 ( 3.579 4.560 -5.930) 8.293 5.977 ( 3.579 4.560 5.930) 8.293 6.110 ( -8.602 0.533 -9.442) 12.784 6.110 ( -8.602 0.533 9.442) 12.784 8.950 ( 1.240 7.943 -9.930) 12.777 8.950 ( 1.240 7.943 9.930) 12.777 8.995 ( -3.402 6.710 -8.434) 11.302 8.995 ( -3.402 6.710 8.434) 11.302 9.771 ( 9.231 -2.889 -8.375) 12.794 9.771 ( 9.231 -2.889 8.375) 12.794 9.941 ( -8.341 -7.023 -9.189) 14.259 9.941 ( -8.341 -7.023 9.189) 14.259 11.926 ( 7.584 -5.279 -7.915) 12.167 11.926 ( 7.584 -5.279 7.915) 12.167 12.076 ( -7.854 -7.579 -6.992) 12.962 12.076 ( -7.854 -7.579 6.992) 12.962 12.702 ( 2.284 2.377 -3.051) 4.492 12.702 ( 2.284 2.377 3.051) 4.492 12.742 ( -1.864 1.089 -3.812) 4.381 12.742 ( -1.864 1.089 3.812) 4.381 ======================= Grid point 210 (70/75) ======================= q-point: ( 0.00 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 0.000 8.823 -2.887) 9.283 1.293 ( 0.000 8.823 2.887) 9.283 1.340 ( 0.000 5.401 -2.615) 6.001 1.340 ( 0.000 5.401 2.615) 6.001 1.697 ( 0.000 -1.743 -2.301) 2.887 1.697 ( 0.000 -1.743 2.301) 2.887 1.721 ( 0.000 -1.104 -3.559) 3.726 1.721 ( 0.000 -1.104 3.559) 3.726 1.897 ( 0.000 -4.221 -4.109) 5.891 1.897 ( 0.000 -4.221 4.109) 5.891 1.947 ( 0.000 -7.846 -4.279) 8.937 1.947 ( 0.000 -7.846 4.279) 8.937 2.185 ( 0.000 -0.179 -6.466) 6.469 2.185 ( 0.000 -0.179 6.466) 6.469 2.258 ( 0.000 -1.670 -3.877) 4.221 2.258 ( 0.000 -1.670 3.877) 4.221 2.424 ( 0.000 -2.799 -8.169) 8.635 2.424 ( 0.000 -2.799 8.169) 8.635 2.463 ( 0.000 -4.147 -3.521) 5.440 2.463 ( 0.000 -4.147 3.521) 5.440 2.869 ( 0.000 1.742 -5.061) 5.353 2.869 ( 0.000 1.742 5.061) 5.353 3.032 ( 0.000 -0.519 -5.870) 5.892 3.032 ( 0.000 -0.519 5.870) 5.892 3.197 ( 0.000 -4.024 -10.579) 11.319 3.197 ( 0.000 -4.024 10.579) 11.319 3.300 ( 0.000 -2.421 -1.861) 3.054 3.300 ( 0.000 -2.421 1.861) 3.054 3.532 ( 0.000 4.099 -16.964) 17.452 3.532 ( 0.000 4.099 16.964) 17.452 3.674 ( 0.000 -0.730 -6.685) 6.724 3.674 ( 0.000 -0.730 6.685) 6.724 4.266 ( 0.000 2.948 -10.494) 10.900 4.266 ( 0.000 2.948 10.494) 10.900 4.281 ( 0.000 1.451 -12.288) 12.374 4.281 ( 0.000 1.451 12.288) 12.374 5.274 ( 0.000 2.738 -8.098) 8.549 5.274 ( 0.000 2.738 8.098) 8.549 5.400 ( 0.000 -2.950 -4.817) 5.649 5.400 ( 0.000 -2.950 4.817) 5.649 6.128 ( 0.000 5.028 -3.999) 6.425 6.128 ( 0.000 5.028 3.999) 6.425 6.258 ( 0.000 -2.249 -7.788) 8.106 6.258 ( 0.000 -2.249 7.788) 8.106 9.131 ( 0.000 7.643 -18.084) 19.633 9.131 ( 0.000 7.643 18.084) 19.633 9.219 ( 0.000 3.501 -14.927) 15.332 9.219 ( 0.000 3.501 14.927) 15.332 9.569 ( 0.000 3.544 -8.149) 8.886 9.569 ( 0.000 3.544 8.149) 8.886 9.860 ( 0.000 -11.734 -9.227) 14.927 9.860 ( 0.000 -11.734 9.227) 14.927 11.777 ( 0.000 2.564 -11.098) 11.391 11.777 ( 0.000 2.564 11.098) 11.391 12.060 ( 0.000 -10.750 -9.526) 14.363 12.060 ( 0.000 -10.750 9.526) 14.363 12.696 ( 0.000 2.544 -3.068) 3.986 12.696 ( 0.000 2.544 3.068) 3.986 12.759 ( 0.000 -0.697 -3.715) 3.780 12.759 ( 0.000 -0.697 3.715) 3.780 ======================= Grid point 212 (71/75) ======================= q-point: ( 0.20 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( -1.223 8.148 -1.953) 8.468 1.255 ( -1.223 8.148 1.953) 8.468 1.382 ( 1.106 4.044 -0.759) 4.261 1.382 ( 1.106 4.044 0.759) 4.261 1.663 ( -1.775 -2.230 -2.194) 3.597 1.663 ( -1.775 -2.230 2.194) 3.597 1.735 ( -1.495 -2.842 -3.046) 4.426 1.735 ( -1.495 -2.842 3.046) 4.426 1.841 ( -0.072 -1.717 -3.584) 3.975 1.841 ( -0.072 -1.717 3.584) 3.975 2.014 ( 3.232 -6.400 -4.070) 8.245 2.014 ( 3.232 -6.400 4.070) 8.245 2.179 ( -0.443 0.464 -5.818) 5.854 2.179 ( -0.443 0.464 5.818) 5.854 2.277 ( 1.317 -2.540 -2.454) 3.769 2.277 ( 1.317 -2.540 2.454) 3.769 2.399 ( -1.857 -1.404 -5.681) 6.140 2.399 ( -1.857 -1.404 5.681) 6.140 2.453 ( -1.175 -3.578 -0.879) 3.867 2.453 ( -1.175 -3.578 0.879) 3.867 2.891 ( 2.199 1.171 -5.154) 5.725 2.891 ( 2.199 1.171 5.154) 5.725 3.025 ( -0.838 -0.084 -4.666) 4.742 3.025 ( -0.838 -0.084 4.666) 4.742 3.182 ( -0.604 -5.349 -9.610) 11.015 3.182 ( -0.604 -5.349 9.610) 11.015 3.301 ( -1.199 -4.380 -4.227) 6.204 3.301 ( -1.199 -4.380 4.227) 6.204 3.543 ( 2.123 4.818 -11.153) 12.334 3.543 ( 2.123 4.818 11.153) 12.334 3.688 ( 0.632 0.798 -7.076) 7.149 3.688 ( 0.632 0.798 7.076) 7.149 4.260 ( -0.216 2.300 -11.136) 11.373 4.260 ( -0.216 2.300 11.136) 11.373 4.286 ( 0.075 1.607 -10.893) 11.011 4.286 ( 0.075 1.607 10.893) 11.011 5.333 ( 5.853 2.459 -6.802) 9.304 5.333 ( 5.853 2.459 6.802) 9.304 5.449 ( 4.563 -2.838 -3.880) 6.628 5.449 ( 4.563 -2.838 3.880) 6.628 6.095 ( -3.068 4.709 -3.976) 6.885 6.095 ( -3.068 4.709 3.976) 6.885 6.216 ( -4.290 -1.828 -7.280) 8.646 6.216 ( -4.290 -1.828 7.280) 8.646 9.107 ( -1.941 6.406 -15.811) 17.169 9.107 ( -1.941 6.406 15.811) 17.169 9.176 ( -3.743 4.030 -12.990) 14.107 9.176 ( -3.743 4.030 12.990) 14.107 9.627 ( 5.245 2.227 -9.285) 10.894 9.627 ( 5.245 2.227 9.285) 10.894 9.857 ( -0.660 -9.308 -9.980) 13.663 9.857 ( -0.660 -9.308 9.980) 13.663 11.791 ( 1.612 1.001 -11.085) 11.247 11.791 ( 1.612 1.001 11.085) 11.247 12.020 ( -3.958 -9.637 -9.722) 14.250 12.020 ( -3.958 -9.637 9.722) 14.250 12.711 ( 1.441 2.244 -2.698) 3.794 12.711 ( 1.441 2.244 2.698) 3.794 12.762 ( 0.166 -0.328 -3.384) 3.404 12.762 ( 0.166 -0.328 3.384) 3.404 ======================= Grid point 214 (72/75) ======================= q-point: ( 0.40 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 3.000 6.348 -1.767) 7.240 1.272 ( 3.000 6.348 1.767) 7.240 1.348 ( -4.054 4.042 -1.382) 5.890 1.348 ( -4.054 4.042 1.382) 5.890 1.651 ( 0.504 -4.042 -2.309) 4.682 1.651 ( 0.504 -4.042 2.309) 4.682 1.681 ( -2.637 -5.035 -1.947) 6.008 1.681 ( -2.637 -5.035 1.947) 6.008 1.913 ( 5.807 1.701 -1.041) 6.140 1.913 ( 5.807 1.701 1.041) 6.140 2.014 ( -3.707 -1.231 -1.384) 4.143 2.014 ( -3.707 -1.231 1.384) 4.143 2.200 ( 3.219 -2.293 -2.204) 4.525 2.200 ( 3.219 -2.293 2.204) 4.525 2.268 ( -2.801 -4.194 -3.202) 5.974 2.268 ( -2.801 -4.194 3.202) 5.974 2.389 ( 1.188 0.199 -4.978) 5.121 2.389 ( 1.188 0.199 4.978) 5.121 2.423 ( -1.909 -1.481 -2.863) 3.746 2.423 ( -1.909 -1.481 2.863) 3.746 2.943 ( 3.041 0.366 -4.778) 5.675 2.943 ( 3.041 0.366 4.778) 5.675 2.995 ( -2.313 0.192 -4.008) 4.632 2.995 ( -2.313 0.192 4.008) 4.632 3.195 ( 2.004 -6.676 -9.077) 11.444 3.195 ( 2.004 -6.676 9.077) 11.444 3.250 ( -3.452 -6.319 -7.503) 10.399 3.250 ( -3.452 -6.319 7.503) 10.399 3.611 ( 4.192 4.679 -5.172) 8.138 3.611 ( 4.192 4.679 5.172) 8.138 3.675 ( -2.177 3.090 -5.570) 6.732 3.675 ( -2.177 3.090 5.570) 6.732 4.264 ( 0.685 1.638 -10.806) 10.950 4.264 ( 0.685 1.638 10.805) 10.950 4.279 ( -0.714 1.430 -10.410) 10.532 4.279 ( -0.714 1.430 10.410) 10.532 5.462 ( 6.506 1.231 -4.226) 7.855 5.462 ( 6.506 1.231 4.226) 7.855 5.521 ( 1.203 -1.501 -3.052) 3.608 5.521 ( 1.203 -1.501 3.052) 3.608 6.051 ( -0.095 2.924 -4.229) 5.142 6.051 ( -0.095 2.924 4.229) 5.142 6.113 ( -5.700 -0.256 -5.784) 8.125 6.113 ( -5.700 -0.256 5.784) 8.125 9.082 ( -0.210 4.882 -12.752) 13.657 9.082 ( -0.210 4.882 12.752) 13.657 9.108 ( -2.857 4.279 -11.572) 12.664 9.108 ( -2.857 4.279 11.572) 12.664 9.736 ( 5.635 -0.536 -10.582) 12.000 9.736 ( 5.635 -0.536 10.582) 12.000 9.822 ( -3.265 -4.598 -10.870) 12.245 9.822 ( -3.265 -4.598 10.870) 12.245 11.842 ( 3.777 -2.731 -10.812) 11.774 11.842 ( 3.777 -2.731 10.812) 11.774 11.929 ( -5.139 -6.722 -10.233) 13.278 11.929 ( -5.139 -6.722 10.233) 13.278 12.741 ( 1.436 1.526 -2.594) 3.334 12.741 ( 1.436 1.526 2.594) 3.334 12.760 ( -0.515 0.565 -2.938) 3.036 12.760 ( -0.515 0.565 2.938) 3.036 ======================= Grid point 220 (73/75) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( 0.000 -0.721 -2.233) 2.347 1.398 ( 0.000 0.721 -2.233) 2.347 1.398 ( 0.000 -0.721 2.233) 2.347 1.398 ( 0.000 0.721 2.233) 2.347 1.705 ( 0.000 -1.032 -5.910) 6.000 1.705 ( 0.000 1.032 -5.910) 6.000 1.705 ( 0.000 -1.032 5.910) 6.000 1.705 ( 0.000 1.032 5.910) 6.000 1.840 ( 0.000 -0.243 -2.656) 2.667 1.840 ( 0.000 0.243 -2.656) 2.667 1.840 ( 0.000 -0.243 2.656) 2.667 1.840 ( 0.000 0.243 2.656) 2.667 2.209 ( 0.000 -2.440 -5.817) 6.308 2.209 ( 0.000 2.440 -5.817) 6.308 2.209 ( 0.000 -2.440 5.817) 6.308 2.209 ( 0.000 2.440 5.817) 6.308 2.412 ( 0.000 -1.136 -4.365) 4.511 2.412 ( 0.000 1.136 -4.365) 4.511 2.412 ( 0.000 -1.136 4.365) 4.511 2.412 ( 0.000 1.136 4.365) 4.511 2.941 ( 0.000 -5.482 -7.368) 9.184 2.941 ( 0.000 5.482 -7.368) 9.184 2.941 ( 0.000 -5.482 7.368) 9.184 2.941 ( 0.000 5.482 7.368) 9.184 3.227 ( 0.000 -3.922 -4.202) 5.748 3.227 ( 0.000 3.922 -4.202) 5.748 3.227 ( 0.000 -3.922 4.202) 5.748 3.227 ( 0.000 3.922 4.202) 5.748 3.622 ( 0.000 -3.951 -11.348) 12.016 3.622 ( 0.000 3.951 -11.348) 12.016 3.622 ( 0.000 -3.951 11.348) 12.016 3.622 ( 0.000 3.951 11.348) 12.016 4.297 ( 0.000 -0.098 -10.748) 10.748 4.297 ( 0.000 0.098 -10.748) 10.748 4.297 ( 0.000 -0.098 10.748) 10.748 4.297 ( 0.000 0.098 10.748) 10.748 5.336 ( 0.000 -3.414 -6.947) 7.741 5.336 ( 0.000 3.414 -6.947) 7.741 5.336 ( 0.000 -3.414 6.947) 7.741 5.336 ( 0.000 3.414 6.947) 7.741 6.207 ( 0.000 -3.136 -5.071) 5.962 6.207 ( 0.000 3.136 -5.071) 5.962 6.207 ( 0.000 -3.136 5.071) 5.962 6.207 ( 0.000 3.136 5.071) 5.962 9.231 ( 0.000 -2.253 -18.556) 18.693 9.231 ( 0.000 2.253 -18.556) 18.693 9.231 ( 0.000 -2.253 18.556) 18.693 9.231 ( 0.000 2.253 18.556) 18.693 9.675 ( 0.000 -7.165 -8.749) 11.309 9.675 ( 0.000 7.165 -8.749) 11.309 9.675 ( 0.000 -7.165 8.749) 11.309 9.675 ( 0.000 7.165 8.749) 11.309 11.875 ( 0.000 -7.506 -11.400) 13.649 11.875 ( 0.000 7.506 -11.400) 13.649 11.875 ( 0.000 -7.506 11.400) 13.649 11.875 ( 0.000 7.506 11.400) 13.649 12.738 ( 0.000 -1.621 -3.502) 3.859 12.738 ( 0.000 1.621 -3.502) 3.859 12.738 ( 0.000 -1.621 3.502) 3.859 12.738 ( 0.000 1.621 3.502) 3.859 ======================= Grid point 224 (74/75) ======================= q-point: ( 0.20 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( -1.217 0.000 -1.777) 2.154 1.372 ( -1.217 0.000 1.777) 2.154 1.406 ( -0.221 0.000 -2.517) 2.527 1.406 ( -0.221 -0.000 2.517) 2.527 1.643 ( -3.028 0.000 -5.816) 6.557 1.643 ( -3.028 0.000 5.816) 6.557 1.687 ( -4.771 0.000 -2.408) 5.344 1.687 ( -4.771 0.000 2.408) 5.344 1.851 ( 4.897 -0.000 -3.351) 5.934 1.851 ( 4.897 0.000 3.351) 5.934 1.920 ( 4.135 0.000 -2.315) 4.739 1.920 ( 4.135 0.000 2.315) 4.739 2.207 ( -0.294 -0.000 -8.668) 8.673 2.207 ( -0.294 0.000 8.668) 8.673 2.221 ( 0.354 0.000 -1.098) 1.153 2.221 ( 0.354 -0.000 1.098) 1.153 2.398 ( -0.689 0.000 -7.718) 7.749 2.398 ( -0.689 0.000 7.718) 7.749 2.413 ( -0.220 0.000 -1.222) 1.242 2.413 ( -0.220 0.000 1.222) 1.242 2.950 ( 1.086 -0.000 -8.289) 8.360 2.950 ( 1.086 0.000 8.289) 8.360 2.954 ( 1.041 0.000 -6.191) 6.278 2.954 ( 1.041 -0.000 6.191) 6.278 3.168 ( -2.981 0.000 -4.157) 5.116 3.168 ( -2.981 0.000 4.157) 5.116 3.236 ( -2.090 -0.000 -7.749) 8.026 3.236 ( -2.090 0.000 7.749) 8.026 3.606 ( 1.633 0.000 -6.030) 6.247 3.606 ( 1.633 0.000 6.030) 6.247 3.682 ( 2.604 0.000 -11.294) 11.591 3.682 ( 2.604 0.000 11.294) 11.591 4.282 ( -0.546 0.000 -11.380) 11.393 4.282 ( -0.546 0.000 11.380) 11.393 4.304 ( -0.095 0.000 -10.135) 10.136 4.304 ( -0.095 0.000 10.135) 10.136 5.383 ( 4.962 0.000 -7.811) 9.254 5.383 ( 4.962 0.000 7.811) 9.254 5.395 ( 5.374 0.000 -8.685) 10.213 5.395 ( 5.374 -0.000 8.685) 10.213 6.159 ( -3.997 -0.000 -5.716) 6.975 6.159 ( -3.997 0.000 5.716) 6.975 6.181 ( -3.348 0.000 -4.061) 5.263 6.181 ( -3.348 -0.000 4.061) 5.263 9.175 ( -3.380 0.000 -16.485) 16.828 9.175 ( -3.380 0.000 16.485) 16.828 9.214 ( -3.116 0.000 -16.745) 17.032 9.214 ( -3.116 0.000 16.745) 17.032 9.677 ( 2.514 -0.000 -9.242) 9.578 9.677 ( 2.514 0.000 9.242) 9.578 9.738 ( 3.265 0.000 -11.856) 12.298 9.738 ( 3.265 0.000 11.856) 12.298 11.852 ( -1.533 -0.000 -12.271) 12.366 11.852 ( -1.533 0.000 12.271) 12.366 11.868 ( -1.183 -0.000 -11.251) 11.313 11.868 ( -1.183 0.000 11.251) 11.314 12.744 ( 0.768 -0.000 -3.696) 3.775 12.744 ( 0.768 0.000 3.696) 3.775 12.749 ( 0.854 0.000 -4.106) 4.194 12.749 ( 0.854 0.000 4.106) 4.194 ======================= Grid point 228 (75/75) ======================= q-point: ( 0.40 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( 0.808 0.000 -1.798) 1.971 1.367 ( 0.808 0.000 1.798) 1.971 1.391 ( -1.282 0.000 -2.322) 2.652 1.391 ( -1.282 -0.000 2.322) 2.652 1.598 ( -1.389 0.000 -4.773) 4.971 1.598 ( -1.389 0.000 4.773) 4.971 1.607 ( -2.626 0.000 -2.223) 3.441 1.607 ( -2.626 0.000 2.223) 3.441 1.950 ( 4.429 -0.000 -4.637) 6.413 1.950 ( 4.429 0.000 4.637) 6.413 1.981 ( 1.507 0.000 -1.633) 2.222 1.981 ( 1.507 0.000 1.633) 2.222 2.192 ( -0.653 -0.000 -5.464) 5.503 2.192 ( -0.653 0.000 5.464) 5.503 2.206 ( -1.653 -0.000 -1.194) 2.039 2.206 ( -1.653 0.000 1.194) 2.039 2.398 ( 0.588 0.000 -6.977) 7.001 2.398 ( 0.588 -0.000 6.977) 7.001 2.408 ( -0.355 0.000 -4.338) 4.352 2.408 ( -0.355 0.000 4.338) 4.352 2.975 ( 1.024 -1.745 -7.246) 7.523 2.975 ( 0.947 1.346 -6.304) 6.516 2.975 ( 0.945 -1.319 6.286) 6.492 2.975 ( 1.025 1.718 7.264) 7.534 3.134 ( -0.148 0.000 -7.493) 7.494 3.134 ( -0.148 0.000 7.493) 7.494 3.171 ( -3.658 -0.000 -9.528) 10.206 3.171 ( -3.658 0.000 9.528) 10.206 3.661 ( 3.243 0.000 -2.124) 3.877 3.661 ( 3.243 0.000 2.124) 3.877 3.702 ( -0.665 0.000 -7.320) 7.350 3.702 ( -0.665 0.000 7.320) 7.350 4.281 ( 0.408 0.000 -11.049) 11.056 4.281 ( 0.408 0.000 11.049) 11.056 4.294 ( -0.783 0.000 -10.321) 10.350 4.294 ( -0.783 0.000 10.321) 10.350 5.486 ( 4.387 -0.000 -10.454) 11.337 5.486 ( 4.387 -0.000 10.454) 11.337 5.496 ( 3.627 0.000 -11.229) 11.801 5.496 ( 3.627 0.000 11.229) 11.801 6.087 ( -2.405 0.000 -5.706) 6.192 6.087 ( -2.405 0.000 5.706) 6.192 6.103 ( -3.735 0.000 -3.936) 5.427 6.103 ( -3.735 0.000 3.936) 5.427 9.131 ( -0.833 0.000 -14.474) 14.498 9.131 ( -0.833 0.000 14.474) 14.498 9.150 ( -2.730 0.000 -14.241) 14.501 9.150 ( -2.730 0.000 14.241) 14.501 9.739 ( 3.125 0.000 -12.370) 12.759 9.739 ( 3.125 0.000 12.370) 12.759 9.772 ( -0.005 0.000 -13.502) 13.502 9.772 ( -0.005 0.000 13.502) 13.502 11.831 ( -0.359 -0.000 -12.620) 12.625 11.831 ( -0.359 0.000 12.620) 12.625 11.841 ( -1.276 0.000 -11.987) 12.055 11.841 ( -1.276 0.000 11.987) 12.055 12.759 ( 0.605 0.000 -4.319) 4.361 12.759 ( 0.605 0.000 4.319) 4.361 12.762 ( 0.352 0.000 -4.546) 4.560 12.762 ( 0.352 -0.000 4.546) 4.560 =================== 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 3/19200 10.0 193.305 162.451 139.771 0.000 0.000 -0.000 3/19200 20.0 28.715 29.196 32.996 0.000 0.000 -0.000 3/19200 30.0 12.419 13.516 15.991 0.000 0.000 -0.000 3/19200 40.0 7.680 8.532 10.439 0.000 0.000 -0.000 3/19200 50.0 5.523 6.184 7.834 0.000 0.000 -0.000 3/19200 60.0 4.304 4.836 6.331 0.000 0.000 -0.000 3/19200 70.0 3.525 3.967 5.343 0.000 0.000 -0.000 3/19200 80.0 2.986 3.362 4.638 0.000 0.000 -0.000 3/19200 90.0 2.591 2.918 4.104 0.000 0.000 -0.000 3/19200 100.0 2.290 2.578 3.685 0.000 0.000 -0.000 3/19200 110.0 2.052 2.310 3.345 0.000 0.000 -0.000 3/19200 120.0 1.860 2.094 3.063 0.000 0.000 -0.000 3/19200 130.0 1.702 1.915 2.826 0.000 0.000 -0.000 3/19200 140.0 1.568 1.765 2.623 0.000 0.000 -0.000 3/19200 150.0 1.455 1.637 2.447 0.000 0.000 -0.000 3/19200 160.0 1.357 1.527 2.294 0.000 0.000 -0.000 3/19200 170.0 1.272 1.430 2.159 0.000 0.000 -0.000 3/19200 180.0 1.197 1.346 2.039 0.000 0.000 -0.000 3/19200 190.0 1.131 1.271 1.932 0.000 0.000 -0.000 3/19200 200.0 1.071 1.205 1.835 0.000 0.000 -0.000 3/19200 210.0 1.018 1.145 1.748 0.000 0.000 -0.000 3/19200 220.0 0.970 1.090 1.669 0.000 0.000 -0.000 3/19200 230.0 0.926 1.041 1.596 0.000 0.000 -0.000 3/19200 240.0 0.886 0.996 1.530 0.000 0.000 -0.000 3/19200 250.0 0.850 0.955 1.469 0.000 0.000 -0.000 3/19200 260.0 0.816 0.917 1.413 0.000 0.000 -0.000 3/19200 270.0 0.785 0.882 1.360 0.000 0.000 -0.000 3/19200 280.0 0.756 0.850 1.312 0.000 0.000 -0.000 3/19200 290.0 0.730 0.820 1.267 0.000 0.000 -0.000 3/19200 300.0 0.705 0.792 1.225 0.000 0.000 -0.000 3/19200 310.0 0.681 0.766 1.185 0.000 0.000 -0.000 3/19200 320.0 0.660 0.742 1.148 0.000 0.000 -0.000 3/19200 330.0 0.639 0.719 1.114 0.000 0.000 -0.000 3/19200 340.0 0.620 0.697 1.081 0.000 0.000 -0.000 3/19200 350.0 0.602 0.677 1.050 0.000 0.000 -0.000 3/19200 360.0 0.585 0.658 1.021 0.000 0.000 -0.000 3/19200 370.0 0.569 0.640 0.994 0.000 0.000 -0.000 3/19200 380.0 0.554 0.623 0.967 0.000 0.000 -0.000 3/19200 390.0 0.540 0.607 0.943 0.000 0.000 -0.000 3/19200 400.0 0.526 0.591 0.919 0.000 0.000 -0.000 3/19200 410.0 0.513 0.577 0.897 0.000 0.000 -0.000 3/19200 420.0 0.501 0.563 0.876 0.000 0.000 -0.000 3/19200 430.0 0.489 0.550 0.855 0.000 0.000 -0.000 3/19200 440.0 0.478 0.537 0.836 0.000 0.000 -0.000 3/19200 450.0 0.467 0.525 0.817 0.000 0.000 -0.000 3/19200 460.0 0.457 0.514 0.800 0.000 0.000 -0.000 3/19200 470.0 0.447 0.503 0.783 0.000 0.000 -0.000 3/19200 480.0 0.438 0.492 0.766 0.000 0.000 -0.000 3/19200 490.0 0.429 0.482 0.751 0.000 0.000 -0.000 3/19200 500.0 0.420 0.472 0.736 0.000 0.000 -0.000 3/19200 510.0 0.412 0.463 0.721 0.000 0.000 -0.000 3/19200 520.0 0.404 0.454 0.708 0.000 0.000 -0.000 3/19200 530.0 0.396 0.445 0.694 0.000 0.000 -0.000 3/19200 540.0 0.389 0.437 0.681 0.000 0.000 -0.000 3/19200 550.0 0.382 0.429 0.669 0.000 0.000 -0.000 3/19200 560.0 0.375 0.421 0.657 0.000 0.000 -0.000 3/19200 570.0 0.368 0.414 0.646 0.000 0.000 -0.000 3/19200 580.0 0.362 0.407 0.635 0.000 0.000 -0.000 3/19200 590.0 0.356 0.400 0.624 0.000 0.000 -0.000 3/19200 600.0 0.350 0.393 0.613 0.000 0.000 -0.000 3/19200 610.0 0.344 0.387 0.603 0.000 0.000 -0.000 3/19200 620.0 0.338 0.380 0.594 0.000 0.000 -0.000 3/19200 630.0 0.333 0.374 0.584 0.000 0.000 -0.000 3/19200 640.0 0.328 0.368 0.575 0.000 0.000 -0.000 3/19200 650.0 0.323 0.363 0.566 0.000 0.000 -0.000 3/19200 660.0 0.318 0.357 0.558 0.000 0.000 -0.000 3/19200 670.0 0.313 0.352 0.550 0.000 0.000 -0.000 3/19200 680.0 0.308 0.347 0.541 0.000 0.000 -0.000 3/19200 690.0 0.304 0.342 0.534 0.000 0.000 -0.000 3/19200 700.0 0.300 0.337 0.526 0.000 0.000 -0.000 3/19200 710.0 0.295 0.332 0.519 0.000 0.000 -0.000 3/19200 720.0 0.291 0.327 0.511 0.000 0.000 -0.000 3/19200 730.0 0.287 0.323 0.504 0.000 0.000 -0.000 3/19200 740.0 0.283 0.318 0.498 0.000 0.000 -0.000 3/19200 750.0 0.280 0.314 0.491 0.000 0.000 -0.000 3/19200 760.0 0.276 0.310 0.485 0.000 0.000 -0.000 3/19200 770.0 0.272 0.306 0.478 0.000 0.000 -0.000 3/19200 780.0 0.269 0.302 0.472 0.000 0.000 -0.000 3/19200 790.0 0.265 0.298 0.466 0.000 0.000 -0.000 3/19200 800.0 0.262 0.295 0.460 0.000 0.000 -0.000 3/19200 810.0 0.259 0.291 0.455 0.000 0.000 -0.000 3/19200 820.0 0.256 0.287 0.449 0.000 0.000 -0.000 3/19200 830.0 0.253 0.284 0.444 0.000 0.000 -0.000 3/19200 840.0 0.249 0.280 0.438 0.000 0.000 -0.000 3/19200 850.0 0.247 0.277 0.433 0.000 0.000 -0.000 3/19200 860.0 0.244 0.274 0.428 0.000 0.000 -0.000 3/19200 870.0 0.241 0.271 0.423 0.000 0.000 -0.000 3/19200 880.0 0.238 0.268 0.419 0.000 0.000 -0.000 3/19200 890.0 0.235 0.265 0.414 0.000 0.000 -0.000 3/19200 900.0 0.233 0.262 0.409 0.000 0.000 -0.000 3/19200 910.0 0.230 0.259 0.405 0.000 0.000 -0.000 3/19200 920.0 0.228 0.256 0.400 0.000 0.000 -0.000 3/19200 930.0 0.225 0.253 0.396 0.000 0.000 -0.000 3/19200 940.0 0.223 0.251 0.392 0.000 0.000 -0.000 3/19200 950.0 0.221 0.248 0.388 0.000 0.000 -0.000 3/19200 960.0 0.218 0.245 0.384 0.000 0.000 -0.000 3/19200 970.0 0.216 0.243 0.380 0.000 0.000 -0.000 3/19200 980.0 0.214 0.240 0.376 0.000 0.000 -0.000 3/19200 990.0 0.212 0.238 0.372 0.000 0.000 -0.000 3/19200 1000.0 0.210 0.236 0.368 0.000 0.000 -0.000 3/19200 Thermal conductivity related properties were written into "kappa-m588.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:09:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|