----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:30:04]------------------------- 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 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.702746135000000 -4.134986770000000 0.000000000000000 b 4.702746135000000 4.134986770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.894598379999998 Atomic positions (fractional): *1 O 0.53138993242613 0.04866223746556 0.75000000000000 15.999 2 O 0.46861006757387 0.95133776253444 0.25000000000000 15.999 3 O 0.04866223746556 0.53138993242613 0.25000000000000 15.999 4 O 0.95133776253444 0.46861006757387 0.75000000000000 15.999 *5 O 0.43527650371087 0.27516666428188 0.75000000000000 15.999 6 O 0.56472349628913 0.72483333571812 0.25000000000000 15.999 7 O 0.27516666428188 0.43527650371087 0.25000000000000 15.999 8 O 0.72483333571812 0.56472349628913 0.75000000000000 15.999 *9 F 0.98250013287127 0.01749986712873 0.75000000000000 18.998 10 F 0.01749986712873 0.98250013287127 0.25000000000000 18.998 *11 F 0.76320687477389 0.23679312522611 0.53249533874751 18.998 12 F 0.23679312522611 0.76320687477389 0.03249533874751 18.998 13 F 0.76320687477389 0.23679312522611 0.96750466125249 18.998 14 F 0.23679312522611 0.76320687477389 0.46750466125249 18.998 *15 K 0.30070617427297 0.69929382572703 0.75000000000000 39.098 16 K 0.69929382572703 0.30070617427297 0.25000000000000 39.098 *17 K 0.79813165906745 0.79813165906745 0.50000000000000 39.098 18 K 0.20186834093255 0.20186834093255 0.00000000000000 39.098 19 K 0.79813165906745 0.79813165906745 0.00000000000000 39.098 20 K 0.20186834093255 0.20186834093255 0.50000000000000 39.098 *21 Ti 0.25726514085842 0.74273485914158 0.25000000000000 47.867 22 Ti 0.74273485914158 0.25726514085842 0.75000000000000 47.867 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.405492270000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.269973540000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.894598379999998 Atomic positions (fractional): *1 O 0.29002608494585 0.75863615251971 0.75000000000000 15.999 > 1 2 O 0.70997391505415 0.24136384748028 0.25000000000000 15.999 > 2 3 O 0.29002608494585 0.24136384748028 0.25000000000000 15.999 > 3 4 O 0.70997391505415 0.75863615251971 0.75000000000000 15.999 > 4 *5 O 0.35522158399637 0.91994508028550 0.75000000000000 15.999 > 5 6 O 0.64477841600363 0.08005491971450 0.25000000000000 15.999 > 6 7 O 0.35522158399637 0.08005491971450 0.25000000000000 15.999 > 7 8 O 0.64477841600363 0.91994508028550 0.75000000000000 15.999 > 8 9 O 0.79002608494585 0.25863615251972 0.75000000000000 15.999 > 1 10 O 0.20997391505415 0.74136384748029 0.25000000000000 15.999 > 2 11 O 0.79002608494585 0.74136384748029 0.25000000000000 15.999 > 3 12 O 0.20997391505415 0.25863615251972 0.75000000000000 15.999 > 4 13 O 0.85522158399637 0.41994508028550 0.75000000000000 15.999 > 5 14 O 0.14477841600363 0.58005491971450 0.25000000000000 15.999 > 6 15 O 0.85522158399637 0.58005491971450 0.25000000000000 15.999 > 7 16 O 0.14477841600363 0.41994508028550 0.75000000000000 15.999 > 8 *17 F 0.50000000000000 0.51749986712873 0.75000000000000 18.998 > 9 18 F 0.50000000000000 0.48250013287127 0.25000000000000 18.998 > 10 *19 F 0.50000000000000 0.73679312522611 0.53249533874751 18.998 > 11 20 F 0.50000000000000 0.26320687477389 0.03249533874751 18.998 > 12 21 F 0.50000000000000 0.73679312522611 0.96750466125249 18.998 > 13 22 F 0.50000000000000 0.26320687477389 0.46750466125249 18.998 > 14 23 F 0.00000000000000 0.01749986712873 0.75000000000000 18.998 > 9 24 F 0.00000000000000 0.98250013287127 0.25000000000000 18.998 > 10 25 F 0.00000000000000 0.23679312522612 0.53249533874751 18.998 > 11 26 F 0.00000000000000 0.76320687477389 0.03249533874751 18.998 > 12 27 F 0.00000000000000 0.23679312522612 0.96750466125249 18.998 > 13 28 F 0.00000000000000 0.76320687477389 0.46750466125249 18.998 > 14 *29 K 0.50000000000000 0.19929382572703 0.75000000000000 39.098 > 15 30 K 0.50000000000000 0.80070617427297 0.25000000000000 39.098 > 16 *31 K 0.79813165906745 0.00000000000000 0.50000000000000 39.098 > 17 32 K 0.20186834093255 0.00000000000000 0.00000000000000 39.098 > 18 33 K 0.79813165906745 0.00000000000000 0.00000000000000 39.098 > 19 34 K 0.20186834093255 0.00000000000000 0.50000000000000 39.098 > 20 35 K 0.00000000000000 0.69929382572703 0.75000000000000 39.098 > 15 36 K 0.00000000000000 0.30070617427297 0.25000000000000 39.098 > 16 37 K 0.29813165906745 0.50000000000000 0.50000000000000 39.098 > 17 38 K 0.70186834093255 0.50000000000000 0.00000000000000 39.098 > 18 39 K 0.29813165906745 0.50000000000000 0.00000000000000 39.098 > 19 40 K 0.70186834093255 0.50000000000000 0.50000000000000 39.098 > 20 *41 Ti 0.50000000000000 0.24273485914158 0.25000000000000 47.867 > 21 42 Ti 0.50000000000000 0.75726514085842 0.75000000000000 47.867 > 22 43 Ti 0.00000000000000 0.74273485914158 0.25000000000000 47.867 > 21 44 Ti 0.00000000000000 0.25726514085842 0.75000000000000 47.867 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.405492270000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.539947080000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.894598379999998 Atomic positions (fractional): *1 O 0.29002608494585 0.37931807625986 0.75000000000000 15.999 > 1 2 O 0.29002608494585 0.87931807625986 0.75000000000000 15.999 > 1 3 O 0.70997391505415 0.12068192374014 0.25000000000000 15.999 > 2 4 O 0.70997391505415 0.62068192374014 0.25000000000000 15.999 > 2 5 O 0.29002608494585 0.12068192374014 0.25000000000000 15.999 > 3 6 O 0.29002608494585 0.62068192374014 0.25000000000000 15.999 > 3 7 O 0.70997391505415 0.37931807625986 0.75000000000000 15.999 > 4 8 O 0.70997391505415 0.87931807625986 0.75000000000000 15.999 > 4 *9 O 0.35522158399637 0.45997254014275 0.75000000000000 15.999 > 5 10 O 0.35522158399637 0.95997254014275 0.75000000000000 15.999 > 5 11 O 0.64477841600363 0.04002745985725 0.25000000000000 15.999 > 6 12 O 0.64477841600363 0.54002745985725 0.25000000000000 15.999 > 6 13 O 0.35522158399637 0.04002745985725 0.25000000000000 15.999 > 7 14 O 0.35522158399637 0.54002745985725 0.25000000000000 15.999 > 7 15 O 0.64477841600363 0.45997254014275 0.75000000000000 15.999 > 8 16 O 0.64477841600363 0.95997254014275 0.75000000000000 15.999 > 8 17 O 0.79002608494585 0.12931807625986 0.75000000000000 15.999 > 1 18 O 0.79002608494585 0.62931807625986 0.75000000000000 15.999 > 1 19 O 0.20997391505415 0.37068192374014 0.25000000000000 15.999 > 2 20 O 0.20997391505415 0.87068192374014 0.25000000000000 15.999 > 2 21 O 0.79002608494585 0.37068192374014 0.25000000000000 15.999 > 3 22 O 0.79002608494585 0.87068192374014 0.25000000000000 15.999 > 3 23 O 0.20997391505415 0.12931807625986 0.75000000000000 15.999 > 4 24 O 0.20997391505415 0.62931807625986 0.75000000000000 15.999 > 4 25 O 0.85522158399637 0.20997254014275 0.75000000000000 15.999 > 5 26 O 0.85522158399637 0.70997254014275 0.75000000000000 15.999 > 5 27 O 0.14477841600363 0.29002745985725 0.25000000000000 15.999 > 6 28 O 0.14477841600363 0.79002745985725 0.25000000000000 15.999 > 6 29 O 0.85522158399637 0.29002745985725 0.25000000000000 15.999 > 7 30 O 0.85522158399637 0.79002745985725 0.25000000000000 15.999 > 7 31 O 0.14477841600363 0.20997254014275 0.75000000000000 15.999 > 8 32 O 0.14477841600363 0.70997254014275 0.75000000000000 15.999 > 8 *33 F 0.50000000000000 0.25874993356437 0.75000000000000 18.998 > 9 34 F 0.50000000000000 0.75874993356437 0.75000000000000 18.998 > 9 35 F 0.50000000000000 0.24125006643563 0.25000000000000 18.998 > 10 36 F 0.50000000000000 0.74125006643563 0.25000000000000 18.998 > 10 *37 F 0.50000000000000 0.36839656261306 0.53249533874751 18.998 > 11 38 F 0.50000000000000 0.86839656261306 0.53249533874751 18.998 > 11 39 F 0.50000000000000 0.13160343738694 0.03249533874751 18.998 > 12 40 F 0.50000000000000 0.63160343738694 0.03249533874751 18.998 > 12 41 F 0.50000000000000 0.36839656261306 0.96750466125249 18.998 > 13 42 F 0.50000000000000 0.86839656261306 0.96750466125249 18.998 > 13 43 F 0.50000000000000 0.13160343738694 0.46750466125249 18.998 > 14 44 F 0.50000000000000 0.63160343738694 0.46750466125249 18.998 > 14 45 F 0.00000000000000 0.00874993356437 0.75000000000000 18.998 > 9 46 F 0.00000000000000 0.50874993356437 0.75000000000000 18.998 > 9 47 F 0.00000000000000 0.49125006643563 0.25000000000000 18.998 > 10 48 F 0.00000000000000 0.99125006643563 0.25000000000000 18.998 > 10 49 F 0.00000000000000 0.11839656261306 0.53249533874751 18.998 > 11 50 F 0.00000000000000 0.61839656261306 0.53249533874751 18.998 > 11 51 F 0.00000000000000 0.38160343738694 0.03249533874751 18.998 > 12 52 F 0.00000000000000 0.88160343738694 0.03249533874751 18.998 > 12 53 F 0.00000000000000 0.11839656261306 0.96750466125249 18.998 > 13 54 F 0.00000000000000 0.61839656261306 0.96750466125249 18.998 > 13 55 F 0.00000000000000 0.38160343738694 0.46750466125249 18.998 > 14 56 F 0.00000000000000 0.88160343738694 0.46750466125249 18.998 > 14 *57 K 0.50000000000000 0.09964691286352 0.75000000000000 39.098 > 15 58 K 0.50000000000000 0.59964691286352 0.75000000000000 39.098 > 15 59 K 0.50000000000000 0.40035308713648 0.25000000000000 39.098 > 16 60 K 0.50000000000000 0.90035308713648 0.25000000000000 39.098 > 16 *61 K 0.79813165906745 0.00000000000000 0.50000000000000 39.098 > 17 62 K 0.79813165906745 0.50000000000000 0.50000000000000 39.098 > 17 63 K 0.20186834093255 0.00000000000000 0.00000000000000 39.098 > 18 64 K 0.20186834093255 0.50000000000000 0.00000000000000 39.098 > 18 65 K 0.79813165906745 0.00000000000000 0.00000000000000 39.098 > 19 66 K 0.79813165906745 0.50000000000000 0.00000000000000 39.098 > 19 67 K 0.20186834093255 0.00000000000000 0.50000000000000 39.098 > 20 68 K 0.20186834093255 0.50000000000000 0.50000000000000 39.098 > 20 69 K 0.00000000000000 0.34964691286352 0.75000000000000 39.098 > 15 70 K 0.00000000000000 0.84964691286352 0.75000000000000 39.098 > 15 71 K 0.00000000000000 0.15035308713648 0.25000000000000 39.098 > 16 72 K 0.00000000000000 0.65035308713648 0.25000000000000 39.098 > 16 73 K 0.29813165906745 0.25000000000000 0.50000000000000 39.098 > 17 74 K 0.29813165906745 0.75000000000000 0.50000000000000 39.098 > 17 75 K 0.70186834093255 0.25000000000000 0.00000000000000 39.098 > 18 76 K 0.70186834093255 0.75000000000000 0.00000000000000 39.098 > 18 77 K 0.29813165906745 0.25000000000000 0.00000000000000 39.098 > 19 78 K 0.29813165906745 0.75000000000000 0.00000000000000 39.098 > 19 79 K 0.70186834093255 0.25000000000000 0.50000000000000 39.098 > 20 80 K 0.70186834093255 0.75000000000000 0.50000000000000 39.098 > 20 *81 Ti 0.50000000000000 0.12136742957079 0.25000000000000 47.867 > 21 82 Ti 0.50000000000000 0.62136742957079 0.25000000000000 47.867 > 21 83 Ti 0.50000000000000 0.37863257042921 0.75000000000000 47.867 > 22 84 Ti 0.50000000000000 0.87863257042921 0.75000000000000 47.867 > 22 85 Ti 0.00000000000000 0.37136742957079 0.25000000000000 47.867 > 21 86 Ti 0.00000000000000 0.87136742957079 0.25000000000000 47.867 > 21 87 Ti 0.00000000000000 0.12863257042921 0.75000000000000 47.867 > 22 88 Ti 0.00000000000000 0.62863257042921 0.75000000000000 47.867 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7464973 0.0000000 0.0000000 0.0000000 2.4531521 0.0000000 0.0000000 0.0000000 2.3094608 -------------------------- Born effective charges -------------------------- 1 O -1.7905487 -0.3178996 0.0000000 0.0197555 -0.3875663 0.0000000 0.0000000 0.0000000 -0.6864913 2 O -1.7905487 -0.3178996 0.0000000 0.0197555 -0.3875663 0.0000000 0.0000000 0.0000000 -0.6864913 3 O -1.7905487 0.3178996 0.0000000 -0.0197555 -0.3875663 0.0000000 0.0000000 0.0000000 -0.6864913 4 O -1.7905487 0.3178996 0.0000000 -0.0197555 -0.3875663 0.0000000 0.0000000 0.0000000 -0.6864913 5 O -0.9196928 0.8961822 0.0000000 0.3324371 -1.1890587 0.0000000 0.0000000 0.0000000 -0.6362248 6 O -0.9196928 0.8961822 0.0000000 0.3324371 -1.1890587 0.0000000 0.0000000 0.0000000 -0.6362248 7 O -0.9196928 -0.8961822 0.0000000 -0.3324371 -1.1890587 0.0000000 0.0000000 0.0000000 -0.6362248 8 O -0.9196928 -0.8961822 0.0000000 -0.3324371 -1.1890587 0.0000000 0.0000000 0.0000000 -0.6362248 9 F -0.7266488 0.0000000 0.0000000 0.0000000 -1.8479986 0.0000000 0.0000000 0.0000000 -0.8707221 10 F -0.7266488 0.0000000 0.0000000 0.0000000 -1.8479986 0.0000000 0.0000000 0.0000000 -0.8707221 11 F -0.7956287 0.0000000 0.0000000 0.0000000 -0.7548584 -0.1880436 0.0000000 -0.1183304 -1.9237355 12 F -0.7956287 0.0000000 0.0000000 0.0000000 -0.7548584 0.1880436 0.0000000 0.1183304 -1.9237355 13 F -0.7956287 0.0000000 0.0000000 0.0000000 -0.7548584 0.1880436 0.0000000 0.1183304 -1.9237355 14 F -0.7956287 0.0000000 0.0000000 0.0000000 -0.7548584 -0.1880436 0.0000000 -0.1183304 -1.9237355 15 K 1.3081694 0.0000000 0.0000000 0.0000000 1.4267695 0.0000000 0.0000000 0.0000000 1.2553739 16 K 1.3081694 0.0000000 0.0000000 0.0000000 1.4267695 0.0000000 0.0000000 0.0000000 1.2553739 17 K 1.2144437 0.0000000 0.0000000 0.0000000 1.1662919 -0.0028109 0.0000000 0.0326674 1.2901110 18 K 1.2144437 0.0000000 0.0000000 0.0000000 1.1662919 0.0028109 0.0000000 -0.0326674 1.2901110 19 K 1.2144437 0.0000000 0.0000000 0.0000000 1.1662919 0.0028109 0.0000000 -0.0326674 1.2901110 20 K 1.2144437 0.0000000 0.0000000 0.0000000 1.1662919 -0.0028109 0.0000000 0.0326674 1.2901110 21 Ti 4.0013326 0.0000000 0.0000000 0.0000000 2.7516122 0.0000000 0.0000000 0.0000000 3.5280295 22 Ti 4.0013326 0.0000000 0.0000000 0.0000000 2.7516122 0.0000000 0.0000000 0.0000000 3.5280295 ---------------------------------------------------------------------------- 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: 264/264 Permutation basis: 10038/10038 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1273 Number of blocks in projector: 1273 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: 268 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 239 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 239 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 239 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 180 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 108 Use standard eigh solver. Tree of FC basis block matrices: - (1273, 1244), data: False |-- (108, 108), data: True |-- (180, 176), data: True |-- (239, 232), data: True |-- (239, 232), data: True |-- (239, 232), data: True |-- (268, 264), data: True ----- Solver_atoms: 1 -- 88 / 88 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 400 - Time: 1.152 Solver_block: 200 / 400 - Time: 1.149 Solver_block: 300 / 400 - Time: 1.147 Solver_block: 400 / 400 - Time: 1.149 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.625 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 264/264 Permutation basis: 10038/10038 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1273 Number of blocks in projector: 1273 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: 268 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 239 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 239 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 239 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 180 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 108 Use standard eigh solver. Tree of FC basis block matrices: - (1273, 1244), data: False |-- (108, 108), data: True |-- (180, 176), data: True |-- (239, 232), data: True |-- (239, 232), data: True |-- (239, 232), data: True |-- (268, 264), 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 2026-01-07 21:30:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:30:22]------------------------- 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 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.702746135000000 -4.134986770000000 0.000000000000000 b 4.702746135000000 4.134986770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.894598379999998 Atomic positions (fractional): 1 O 0.53138993242613 0.04866223746556 0.75000000000000 15.999 2 O 0.46861006757387 0.95133776253444 0.25000000000000 15.999 3 O 0.04866223746556 0.53138993242613 0.25000000000000 15.999 4 O 0.95133776253444 0.46861006757387 0.75000000000000 15.999 5 O 0.43527650371087 0.27516666428188 0.75000000000000 15.999 6 O 0.56472349628913 0.72483333571812 0.25000000000000 15.999 7 O 0.27516666428188 0.43527650371087 0.25000000000000 15.999 8 O 0.72483333571812 0.56472349628913 0.75000000000000 15.999 9 F 0.98250013287127 0.01749986712873 0.75000000000000 18.998 10 F 0.01749986712873 0.98250013287127 0.25000000000000 18.998 11 F 0.76320687477389 0.23679312522611 0.53249533874751 18.998 12 F 0.23679312522611 0.76320687477389 0.03249533874751 18.998 13 F 0.76320687477389 0.23679312522611 0.96750466125249 18.998 14 F 0.23679312522611 0.76320687477389 0.46750466125249 18.998 15 K 0.30070617427297 0.69929382572703 0.75000000000000 39.098 16 K 0.69929382572703 0.30070617427297 0.25000000000000 39.098 17 K 0.79813165906745 0.79813165906745 0.50000000000000 39.098 18 K 0.20186834093255 0.20186834093255 0.00000000000000 39.098 19 K 0.79813165906745 0.79813165906745 0.00000000000000 39.098 20 K 0.20186834093255 0.20186834093255 0.50000000000000 39.098 21 Ti 0.25726514085842 0.74273485914158 0.25000000000000 47.867 22 Ti 0.74273485914158 0.25726514085842 0.75000000000000 47.867 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.405492270000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.539947080000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.894598379999998 Atomic positions (fractional): 1 O 0.29002608494585 0.37931807625986 0.75000000000000 15.999 > 1 2 O 0.29002608494585 0.87931807625986 0.75000000000000 15.999 > 1 3 O 0.70997391505415 0.12068192374014 0.25000000000000 15.999 > 3 4 O 0.70997391505415 0.62068192374014 0.25000000000000 15.999 > 3 5 O 0.29002608494585 0.12068192374014 0.25000000000000 15.999 > 5 6 O 0.29002608494585 0.62068192374014 0.25000000000000 15.999 > 5 7 O 0.70997391505415 0.37931807625986 0.75000000000000 15.999 > 7 8 O 0.70997391505415 0.87931807625986 0.75000000000000 15.999 > 7 9 O 0.35522158399637 0.45997254014275 0.75000000000000 15.999 > 9 10 O 0.35522158399637 0.95997254014275 0.75000000000000 15.999 > 9 11 O 0.64477841600363 0.04002745985725 0.25000000000000 15.999 > 11 12 O 0.64477841600363 0.54002745985725 0.25000000000000 15.999 > 11 13 O 0.35522158399637 0.04002745985725 0.25000000000000 15.999 > 13 14 O 0.35522158399637 0.54002745985725 0.25000000000000 15.999 > 13 15 O 0.64477841600363 0.45997254014275 0.75000000000000 15.999 > 15 16 O 0.64477841600363 0.95997254014275 0.75000000000000 15.999 > 15 17 O 0.79002608494585 0.12931807625986 0.75000000000000 15.999 > 1 18 O 0.79002608494585 0.62931807625986 0.75000000000000 15.999 > 1 19 O 0.20997391505415 0.37068192374014 0.25000000000000 15.999 > 3 20 O 0.20997391505415 0.87068192374014 0.25000000000000 15.999 > 3 21 O 0.79002608494585 0.37068192374014 0.25000000000000 15.999 > 5 22 O 0.79002608494585 0.87068192374014 0.25000000000000 15.999 > 5 23 O 0.20997391505415 0.12931807625986 0.75000000000000 15.999 > 7 24 O 0.20997391505415 0.62931807625986 0.75000000000000 15.999 > 7 25 O 0.85522158399637 0.20997254014275 0.75000000000000 15.999 > 9 26 O 0.85522158399637 0.70997254014275 0.75000000000000 15.999 > 9 27 O 0.14477841600363 0.29002745985725 0.25000000000000 15.999 > 11 28 O 0.14477841600363 0.79002745985725 0.25000000000000 15.999 > 11 29 O 0.85522158399637 0.29002745985725 0.25000000000000 15.999 > 13 30 O 0.85522158399637 0.79002745985725 0.25000000000000 15.999 > 13 31 O 0.14477841600363 0.20997254014275 0.75000000000000 15.999 > 15 32 O 0.14477841600363 0.70997254014275 0.75000000000000 15.999 > 15 33 F 0.50000000000000 0.25874993356437 0.75000000000000 18.998 > 33 34 F 0.50000000000000 0.75874993356437 0.75000000000000 18.998 > 33 35 F 0.50000000000000 0.24125006643563 0.25000000000000 18.998 > 35 36 F 0.50000000000000 0.74125006643563 0.25000000000000 18.998 > 35 37 F 0.50000000000000 0.36839656261306 0.53249533874751 18.998 > 37 38 F 0.50000000000000 0.86839656261306 0.53249533874751 18.998 > 37 39 F 0.50000000000000 0.13160343738694 0.03249533874751 18.998 > 39 40 F 0.50000000000000 0.63160343738694 0.03249533874751 18.998 > 39 41 F 0.50000000000000 0.36839656261306 0.96750466125249 18.998 > 41 42 F 0.50000000000000 0.86839656261306 0.96750466125249 18.998 > 41 43 F 0.50000000000000 0.13160343738694 0.46750466125249 18.998 > 43 44 F 0.50000000000000 0.63160343738694 0.46750466125249 18.998 > 43 45 F 0.00000000000000 0.00874993356437 0.75000000000000 18.998 > 33 46 F 0.00000000000000 0.50874993356437 0.75000000000000 18.998 > 33 47 F 0.00000000000000 0.49125006643563 0.25000000000000 18.998 > 35 48 F 0.00000000000000 0.99125006643563 0.25000000000000 18.998 > 35 49 F 0.00000000000000 0.11839656261306 0.53249533874751 18.998 > 37 50 F 0.00000000000000 0.61839656261306 0.53249533874751 18.998 > 37 51 F 0.00000000000000 0.38160343738694 0.03249533874751 18.998 > 39 52 F 0.00000000000000 0.88160343738694 0.03249533874751 18.998 > 39 53 F 0.00000000000000 0.11839656261306 0.96750466125249 18.998 > 41 54 F 0.00000000000000 0.61839656261306 0.96750466125249 18.998 > 41 55 F 0.00000000000000 0.38160343738694 0.46750466125249 18.998 > 43 56 F 0.00000000000000 0.88160343738694 0.46750466125249 18.998 > 43 57 K 0.50000000000000 0.09964691286352 0.75000000000000 39.098 > 57 58 K 0.50000000000000 0.59964691286352 0.75000000000000 39.098 > 57 59 K 0.50000000000000 0.40035308713648 0.25000000000000 39.098 > 59 60 K 0.50000000000000 0.90035308713648 0.25000000000000 39.098 > 59 61 K 0.79813165906745 0.00000000000000 0.50000000000000 39.098 > 61 62 K 0.79813165906745 0.50000000000000 0.50000000000000 39.098 > 61 63 K 0.20186834093255 0.00000000000000 0.00000000000000 39.098 > 63 64 K 0.20186834093255 0.50000000000000 0.00000000000000 39.098 > 63 65 K 0.79813165906745 0.00000000000000 0.00000000000000 39.098 > 65 66 K 0.79813165906745 0.50000000000000 0.00000000000000 39.098 > 65 67 K 0.20186834093255 0.00000000000000 0.50000000000000 39.098 > 67 68 K 0.20186834093255 0.50000000000000 0.50000000000000 39.098 > 67 69 K 0.00000000000000 0.34964691286352 0.75000000000000 39.098 > 57 70 K 0.00000000000000 0.84964691286352 0.75000000000000 39.098 > 57 71 K 0.00000000000000 0.15035308713648 0.25000000000000 39.098 > 59 72 K 0.00000000000000 0.65035308713648 0.25000000000000 39.098 > 59 73 K 0.29813165906745 0.25000000000000 0.50000000000000 39.098 > 61 74 K 0.29813165906745 0.75000000000000 0.50000000000000 39.098 > 61 75 K 0.70186834093255 0.25000000000000 0.00000000000000 39.098 > 63 76 K 0.70186834093255 0.75000000000000 0.00000000000000 39.098 > 63 77 K 0.29813165906745 0.25000000000000 0.00000000000000 39.098 > 65 78 K 0.29813165906745 0.75000000000000 0.00000000000000 39.098 > 65 79 K 0.70186834093255 0.25000000000000 0.50000000000000 39.098 > 67 80 K 0.70186834093255 0.75000000000000 0.50000000000000 39.098 > 67 81 Ti 0.50000000000000 0.12136742957079 0.25000000000000 47.867 > 81 82 Ti 0.50000000000000 0.62136742957079 0.25000000000000 47.867 > 81 83 Ti 0.50000000000000 0.37863257042921 0.75000000000000 47.867 > 83 84 Ti 0.50000000000000 0.87863257042921 0.75000000000000 47.867 > 83 85 Ti 0.00000000000000 0.37136742957079 0.25000000000000 47.867 > 81 86 Ti 0.00000000000000 0.87136742957079 0.25000000000000 47.867 > 81 87 Ti 0.00000000000000 0.12863257042921 0.75000000000000 47.867 > 83 88 Ti 0.00000000000000 0.62863257042921 0.75000000000000 47.867 > 83 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7464973 0.0000000 0.0000000 0.0000000 2.4531521 0.0000000 0.0000000 0.0000000 2.3094608 -------------------------- Born effective charges -------------------------- 1 O -1.7905487 -0.3178996 0.0000000 0.0197555 -0.3875663 0.0000000 0.0000000 0.0000000 -0.6864913 2 O -1.7905487 -0.3178996 0.0000000 0.0197555 -0.3875663 0.0000000 0.0000000 0.0000000 -0.6864913 3 O -1.7905487 0.3178996 0.0000000 -0.0197555 -0.3875663 0.0000000 0.0000000 0.0000000 -0.6864913 4 O -1.7905487 0.3178996 0.0000000 -0.0197555 -0.3875663 0.0000000 0.0000000 0.0000000 -0.6864913 5 O -0.9196928 0.8961822 0.0000000 0.3324371 -1.1890587 0.0000000 0.0000000 0.0000000 -0.6362248 6 O -0.9196928 0.8961822 0.0000000 0.3324371 -1.1890587 0.0000000 0.0000000 0.0000000 -0.6362248 7 O -0.9196928 -0.8961822 0.0000000 -0.3324371 -1.1890587 0.0000000 0.0000000 0.0000000 -0.6362248 8 O -0.9196928 -0.8961822 0.0000000 -0.3324371 -1.1890587 0.0000000 0.0000000 0.0000000 -0.6362248 9 F -0.7266488 0.0000000 0.0000000 0.0000000 -1.8479986 0.0000000 0.0000000 0.0000000 -0.8707221 10 F -0.7266488 0.0000000 0.0000000 0.0000000 -1.8479986 0.0000000 0.0000000 0.0000000 -0.8707221 11 F -0.7956287 0.0000000 0.0000000 0.0000000 -0.7548584 -0.1880436 0.0000000 -0.1183304 -1.9237355 12 F -0.7956287 0.0000000 0.0000000 0.0000000 -0.7548584 0.1880436 0.0000000 0.1183304 -1.9237355 13 F -0.7956287 0.0000000 0.0000000 0.0000000 -0.7548584 0.1880436 0.0000000 0.1183304 -1.9237355 14 F -0.7956287 0.0000000 0.0000000 0.0000000 -0.7548584 -0.1880436 0.0000000 -0.1183304 -1.9237355 15 K 1.3081694 0.0000000 0.0000000 0.0000000 1.4267695 0.0000000 0.0000000 0.0000000 1.2553739 16 K 1.3081694 0.0000000 0.0000000 0.0000000 1.4267695 0.0000000 0.0000000 0.0000000 1.2553739 17 K 1.2144437 0.0000000 0.0000000 0.0000000 1.1662919 -0.0028109 0.0000000 0.0326674 1.2901110 18 K 1.2144437 0.0000000 0.0000000 0.0000000 1.1662919 0.0028109 0.0000000 -0.0326674 1.2901110 19 K 1.2144437 0.0000000 0.0000000 0.0000000 1.1662919 0.0028109 0.0000000 -0.0326674 1.2901110 20 K 1.2144437 0.0000000 0.0000000 0.0000000 1.1662919 -0.0028109 0.0000000 0.0326674 1.2901110 21 Ti 4.0013326 0.0000000 0.0000000 0.0000000 2.7516122 0.0000000 0.0000000 0.0000000 3.5280295 22 Ti 4.0013326 0.0000000 0.0000000 0.0000000 2.7516122 0.0000000 0.0000000 0.0000000 3.5280295 ---------------------------------------------------------------------------- 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[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, 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[ 81, 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: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:30:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:30:38]------------------------- 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 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.702746135000000 -4.134986770000000 0.000000000000000 b 4.702746135000000 4.134986770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.894598379999998 Atomic positions (fractional): 1 O 0.53138993242613 0.04866223746556 0.75000000000000 15.999 2 O 0.46861006757387 0.95133776253444 0.25000000000000 15.999 3 O 0.04866223746556 0.53138993242613 0.25000000000000 15.999 4 O 0.95133776253444 0.46861006757387 0.75000000000000 15.999 5 O 0.43527650371087 0.27516666428188 0.75000000000000 15.999 6 O 0.56472349628913 0.72483333571812 0.25000000000000 15.999 7 O 0.27516666428188 0.43527650371087 0.25000000000000 15.999 8 O 0.72483333571812 0.56472349628913 0.75000000000000 15.999 9 F 0.98250013287127 0.01749986712873 0.75000000000000 18.998 10 F 0.01749986712873 0.98250013287127 0.25000000000000 18.998 11 F 0.76320687477389 0.23679312522611 0.53249533874751 18.998 12 F 0.23679312522611 0.76320687477389 0.03249533874751 18.998 13 F 0.76320687477389 0.23679312522611 0.96750466125249 18.998 14 F 0.23679312522611 0.76320687477389 0.46750466125249 18.998 15 K 0.30070617427297 0.69929382572703 0.75000000000000 39.098 16 K 0.69929382572703 0.30070617427297 0.25000000000000 39.098 17 K 0.79813165906745 0.79813165906745 0.50000000000000 39.098 18 K 0.20186834093255 0.20186834093255 0.00000000000000 39.098 19 K 0.79813165906745 0.79813165906745 0.00000000000000 39.098 20 K 0.20186834093255 0.20186834093255 0.50000000000000 39.098 21 Ti 0.25726514085842 0.74273485914158 0.25000000000000 47.867 22 Ti 0.74273485914158 0.25726514085842 0.75000000000000 47.867 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.405492270000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.539947080000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.894598379999998 Atomic positions (fractional): 1 O 0.29002608494585 0.37931807625986 0.75000000000000 15.999 > 1 2 O 0.29002608494585 0.87931807625986 0.75000000000000 15.999 > 1 3 O 0.70997391505415 0.12068192374014 0.25000000000000 15.999 > 3 4 O 0.70997391505415 0.62068192374014 0.25000000000000 15.999 > 3 5 O 0.29002608494585 0.12068192374014 0.25000000000000 15.999 > 5 6 O 0.29002608494585 0.62068192374014 0.25000000000000 15.999 > 5 7 O 0.70997391505415 0.37931807625986 0.75000000000000 15.999 > 7 8 O 0.70997391505415 0.87931807625986 0.75000000000000 15.999 > 7 9 O 0.35522158399637 0.45997254014275 0.75000000000000 15.999 > 9 10 O 0.35522158399637 0.95997254014275 0.75000000000000 15.999 > 9 11 O 0.64477841600363 0.04002745985725 0.25000000000000 15.999 > 11 12 O 0.64477841600363 0.54002745985725 0.25000000000000 15.999 > 11 13 O 0.35522158399637 0.04002745985725 0.25000000000000 15.999 > 13 14 O 0.35522158399637 0.54002745985725 0.25000000000000 15.999 > 13 15 O 0.64477841600363 0.45997254014275 0.75000000000000 15.999 > 15 16 O 0.64477841600363 0.95997254014275 0.75000000000000 15.999 > 15 17 O 0.79002608494585 0.12931807625986 0.75000000000000 15.999 > 1 18 O 0.79002608494585 0.62931807625986 0.75000000000000 15.999 > 1 19 O 0.20997391505415 0.37068192374014 0.25000000000000 15.999 > 3 20 O 0.20997391505415 0.87068192374014 0.25000000000000 15.999 > 3 21 O 0.79002608494585 0.37068192374014 0.25000000000000 15.999 > 5 22 O 0.79002608494585 0.87068192374014 0.25000000000000 15.999 > 5 23 O 0.20997391505415 0.12931807625986 0.75000000000000 15.999 > 7 24 O 0.20997391505415 0.62931807625986 0.75000000000000 15.999 > 7 25 O 0.85522158399637 0.20997254014275 0.75000000000000 15.999 > 9 26 O 0.85522158399637 0.70997254014275 0.75000000000000 15.999 > 9 27 O 0.14477841600363 0.29002745985725 0.25000000000000 15.999 > 11 28 O 0.14477841600363 0.79002745985725 0.25000000000000 15.999 > 11 29 O 0.85522158399637 0.29002745985725 0.25000000000000 15.999 > 13 30 O 0.85522158399637 0.79002745985725 0.25000000000000 15.999 > 13 31 O 0.14477841600363 0.20997254014275 0.75000000000000 15.999 > 15 32 O 0.14477841600363 0.70997254014275 0.75000000000000 15.999 > 15 33 F 0.50000000000000 0.25874993356437 0.75000000000000 18.998 > 33 34 F 0.50000000000000 0.75874993356437 0.75000000000000 18.998 > 33 35 F 0.50000000000000 0.24125006643563 0.25000000000000 18.998 > 35 36 F 0.50000000000000 0.74125006643563 0.25000000000000 18.998 > 35 37 F 0.50000000000000 0.36839656261306 0.53249533874751 18.998 > 37 38 F 0.50000000000000 0.86839656261306 0.53249533874751 18.998 > 37 39 F 0.50000000000000 0.13160343738694 0.03249533874751 18.998 > 39 40 F 0.50000000000000 0.63160343738694 0.03249533874751 18.998 > 39 41 F 0.50000000000000 0.36839656261306 0.96750466125249 18.998 > 41 42 F 0.50000000000000 0.86839656261306 0.96750466125249 18.998 > 41 43 F 0.50000000000000 0.13160343738694 0.46750466125249 18.998 > 43 44 F 0.50000000000000 0.63160343738694 0.46750466125249 18.998 > 43 45 F 0.00000000000000 0.00874993356437 0.75000000000000 18.998 > 33 46 F 0.00000000000000 0.50874993356437 0.75000000000000 18.998 > 33 47 F 0.00000000000000 0.49125006643563 0.25000000000000 18.998 > 35 48 F 0.00000000000000 0.99125006643563 0.25000000000000 18.998 > 35 49 F 0.00000000000000 0.11839656261306 0.53249533874751 18.998 > 37 50 F 0.00000000000000 0.61839656261306 0.53249533874751 18.998 > 37 51 F 0.00000000000000 0.38160343738694 0.03249533874751 18.998 > 39 52 F 0.00000000000000 0.88160343738694 0.03249533874751 18.998 > 39 53 F 0.00000000000000 0.11839656261306 0.96750466125249 18.998 > 41 54 F 0.00000000000000 0.61839656261306 0.96750466125249 18.998 > 41 55 F 0.00000000000000 0.38160343738694 0.46750466125249 18.998 > 43 56 F 0.00000000000000 0.88160343738694 0.46750466125249 18.998 > 43 57 K 0.50000000000000 0.09964691286352 0.75000000000000 39.098 > 57 58 K 0.50000000000000 0.59964691286352 0.75000000000000 39.098 > 57 59 K 0.50000000000000 0.40035308713648 0.25000000000000 39.098 > 59 60 K 0.50000000000000 0.90035308713648 0.25000000000000 39.098 > 59 61 K 0.79813165906745 0.00000000000000 0.50000000000000 39.098 > 61 62 K 0.79813165906745 0.50000000000000 0.50000000000000 39.098 > 61 63 K 0.20186834093255 0.00000000000000 0.00000000000000 39.098 > 63 64 K 0.20186834093255 0.50000000000000 0.00000000000000 39.098 > 63 65 K 0.79813165906745 0.00000000000000 0.00000000000000 39.098 > 65 66 K 0.79813165906745 0.50000000000000 0.00000000000000 39.098 > 65 67 K 0.20186834093255 0.00000000000000 0.50000000000000 39.098 > 67 68 K 0.20186834093255 0.50000000000000 0.50000000000000 39.098 > 67 69 K 0.00000000000000 0.34964691286352 0.75000000000000 39.098 > 57 70 K 0.00000000000000 0.84964691286352 0.75000000000000 39.098 > 57 71 K 0.00000000000000 0.15035308713648 0.25000000000000 39.098 > 59 72 K 0.00000000000000 0.65035308713648 0.25000000000000 39.098 > 59 73 K 0.29813165906745 0.25000000000000 0.50000000000000 39.098 > 61 74 K 0.29813165906745 0.75000000000000 0.50000000000000 39.098 > 61 75 K 0.70186834093255 0.25000000000000 0.00000000000000 39.098 > 63 76 K 0.70186834093255 0.75000000000000 0.00000000000000 39.098 > 63 77 K 0.29813165906745 0.25000000000000 0.00000000000000 39.098 > 65 78 K 0.29813165906745 0.75000000000000 0.00000000000000 39.098 > 65 79 K 0.70186834093255 0.25000000000000 0.50000000000000 39.098 > 67 80 K 0.70186834093255 0.75000000000000 0.50000000000000 39.098 > 67 81 Ti 0.50000000000000 0.12136742957079 0.25000000000000 47.867 > 81 82 Ti 0.50000000000000 0.62136742957079 0.25000000000000 47.867 > 81 83 Ti 0.50000000000000 0.37863257042921 0.75000000000000 47.867 > 83 84 Ti 0.50000000000000 0.87863257042921 0.75000000000000 47.867 > 83 85 Ti 0.00000000000000 0.37136742957079 0.25000000000000 47.867 > 81 86 Ti 0.00000000000000 0.87136742957079 0.25000000000000 47.867 > 81 87 Ti 0.00000000000000 0.12863257042921 0.75000000000000 47.867 > 83 88 Ti 0.00000000000000 0.62863257042921 0.75000000000000 47.867 > 83 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.7464973 0.0000000 0.0000000 0.0000000 2.4531521 0.0000000 0.0000000 0.0000000 2.3094608 -------------------------- Born effective charges -------------------------- 1 O -1.7905487 -0.3178996 0.0000000 0.0197555 -0.3875663 0.0000000 0.0000000 0.0000000 -0.6864913 2 O -1.7905487 -0.3178996 0.0000000 0.0197555 -0.3875663 0.0000000 0.0000000 0.0000000 -0.6864913 3 O -1.7905487 0.3178996 0.0000000 -0.0197555 -0.3875663 0.0000000 0.0000000 0.0000000 -0.6864913 4 O -1.7905487 0.3178996 0.0000000 -0.0197555 -0.3875663 0.0000000 0.0000000 0.0000000 -0.6864913 5 O -0.9196928 0.8961822 0.0000000 0.3324371 -1.1890587 0.0000000 0.0000000 0.0000000 -0.6362248 6 O -0.9196928 0.8961822 0.0000000 0.3324371 -1.1890587 0.0000000 0.0000000 0.0000000 -0.6362248 7 O -0.9196928 -0.8961822 0.0000000 -0.3324371 -1.1890587 0.0000000 0.0000000 0.0000000 -0.6362248 8 O -0.9196928 -0.8961822 0.0000000 -0.3324371 -1.1890587 0.0000000 0.0000000 0.0000000 -0.6362248 9 F -0.7266488 0.0000000 0.0000000 0.0000000 -1.8479986 0.0000000 0.0000000 0.0000000 -0.8707221 10 F -0.7266488 0.0000000 0.0000000 0.0000000 -1.8479986 0.0000000 0.0000000 0.0000000 -0.8707221 11 F -0.7956287 0.0000000 0.0000000 0.0000000 -0.7548584 -0.1880436 0.0000000 -0.1183304 -1.9237355 12 F -0.7956287 0.0000000 0.0000000 0.0000000 -0.7548584 0.1880436 0.0000000 0.1183304 -1.9237355 13 F -0.7956287 0.0000000 0.0000000 0.0000000 -0.7548584 0.1880436 0.0000000 0.1183304 -1.9237355 14 F -0.7956287 0.0000000 0.0000000 0.0000000 -0.7548584 -0.1880436 0.0000000 -0.1183304 -1.9237355 15 K 1.3081694 0.0000000 0.0000000 0.0000000 1.4267695 0.0000000 0.0000000 0.0000000 1.2553739 16 K 1.3081694 0.0000000 0.0000000 0.0000000 1.4267695 0.0000000 0.0000000 0.0000000 1.2553739 17 K 1.2144437 0.0000000 0.0000000 0.0000000 1.1662919 -0.0028109 0.0000000 0.0326674 1.2901110 18 K 1.2144437 0.0000000 0.0000000 0.0000000 1.1662919 0.0028109 0.0000000 -0.0326674 1.2901110 19 K 1.2144437 0.0000000 0.0000000 0.0000000 1.1662919 0.0028109 0.0000000 -0.0326674 1.2901110 20 K 1.2144437 0.0000000 0.0000000 0.0000000 1.1662919 -0.0028109 0.0000000 0.0326674 1.2901110 21 Ti 4.0013326 0.0000000 0.0000000 0.0000000 2.7516122 0.0000000 0.0000000 0.0000000 3.5280295 22 Ti 4.0013326 0.0000000 0.0000000 0.0000000 2.7516122 0.0000000 0.0000000 0.0000000 3.5280295 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) 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 ... [ 8 8 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.59, Number of G-points: 315, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.494 ( 0.000 0.000 0.000) 0.000 1.998 ( 0.000 0.000 0.000) 0.000 2.096 ( 0.000 0.000 0.000) 0.000 2.265 ( 0.000 0.000 0.000) 0.000 2.301 ( 0.000 0.000 0.000) 0.000 2.568 ( 0.000 0.000 0.000) 0.000 2.635 ( 0.000 0.000 0.000) 0.000 2.870 ( 0.000 0.000 0.000) 0.000 2.903 ( 0.000 0.000 0.000) 0.000 2.922 ( 0.000 0.000 0.000) 0.000 2.945 ( 0.000 0.000 0.000) 0.000 3.080 ( 0.000 0.000 0.000) 0.000 3.107 ( 0.000 0.000 0.000) 0.000 3.490 ( 0.000 0.000 0.000) 0.000 3.549 ( 0.000 0.000 0.000) 0.000 3.552 ( 0.000 0.000 0.000) 0.000 3.690 ( 0.000 0.000 0.000) 0.000 3.924 ( 0.000 0.000 0.000) 0.000 4.029 ( 0.000 0.000 0.000) 0.000 4.400 ( 0.000 0.000 0.000) 0.000 4.400 ( 0.000 0.000 0.000) 0.000 4.614 ( 0.000 0.000 0.000) 0.000 4.654 ( 0.000 0.000 0.000) 0.000 4.777 ( 0.000 0.000 0.000) 0.000 4.899 ( 0.000 0.000 0.000) 0.000 5.031 ( 0.000 0.000 0.000) 0.000 5.160 ( 0.000 0.000 0.000) 0.000 5.491 ( 0.000 0.000 0.000) 0.000 5.762 ( 0.000 0.000 0.000) 0.000 5.808 ( 0.000 0.000 0.000) 0.000 5.825 ( 0.000 0.000 0.000) 0.000 6.009 ( 0.000 0.000 0.000) 0.000 6.382 ( 0.000 0.000 0.000) 0.000 7.647 ( 0.000 0.000 0.000) 0.000 7.749 ( 0.000 0.000 0.000) 0.000 7.926 ( 0.000 0.000 0.000) 0.000 8.018 ( 0.000 0.000 0.000) 0.000 8.160 ( 0.000 0.000 0.000) 0.000 8.297 ( 0.000 0.000 0.000) 0.000 8.372 ( 0.000 0.000 0.000) 0.000 8.469 ( 0.000 0.000 0.000) 0.000 8.515 ( 0.000 0.000 0.000) 0.000 8.567 ( 0.000 0.000 0.000) 0.000 8.742 ( 0.000 0.000 0.000) 0.000 9.134 ( 0.000 0.000 0.000) 0.000 12.085 ( 0.000 0.000 0.000) 0.000 12.724 ( 0.000 0.000 0.000) 0.000 12.857 ( 0.000 0.000 0.000) 0.000 12.862 ( 0.000 0.000 0.000) 0.000 12.904 ( 0.000 0.000 0.000) 0.000 13.322 ( 0.000 0.000 0.000) 0.000 14.426 ( 0.000 0.000 0.000) 0.000 15.074 ( 0.000 0.000 0.000) 0.000 15.416 ( 0.000 0.000 0.000) 0.000 15.439 ( 0.000 0.000 0.000) 0.000 17.613 ( 0.000 0.000 0.000) 0.000 17.621 ( 0.000 0.000 0.000) 0.000 18.048 ( 0.000 0.000 0.000) 0.000 18.073 ( 0.000 0.000 0.000) 0.000 27.290 ( 0.000 0.000 0.000) 0.000 27.303 ( 0.000 0.000 0.000) 0.000 27.900 ( 0.000 0.000 0.000) 0.000 27.901 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( 16.634 -13.644 0.000) 21.514 0.531 ( 17.867 -18.944 0.000) 26.041 0.895 ( 27.675 -32.899 0.000) 42.992 1.463 ( -0.256 4.173 0.000) 4.181 2.104 ( 0.168 -7.146 0.000) 7.148 2.110 ( -7.349 6.974 0.000) 10.131 2.211 ( 8.405 -12.122 0.000) 14.751 2.237 ( -9.342 6.004 0.000) 11.105 2.545 ( -3.328 -0.286 0.000) 3.340 2.545 ( -7.667 2.598 0.000) 8.095 2.777 ( 5.228 4.617 0.000) 6.975 2.943 ( 3.827 3.561 0.000) 5.227 3.006 ( -3.978 -2.047 0.000) 4.474 3.076 ( 1.348 0.668 0.000) 1.504 3.126 ( -4.219 -7.332 0.000) 8.459 3.230 ( -11.692 -2.269 0.000) 11.910 3.550 ( 0.200 0.401 0.000) 0.448 3.569 ( -2.971 -10.501 0.000) 10.914 3.599 ( 9.667 2.277 0.000) 9.931 3.726 ( 2.819 -2.526 0.000) 3.785 3.873 ( -7.470 -0.197 0.000) 7.473 4.067 ( 4.284 4.188 0.000) 5.991 4.396 ( -1.115 -0.285 0.000) 1.151 4.522 ( 10.689 15.532 0.000) 18.855 4.571 ( 2.043 7.836 0.000) 8.098 4.586 ( -0.676 3.619 0.000) 3.682 4.945 ( -0.284 -3.603 0.000) 3.614 5.035 ( 0.518 -0.029 0.000) 0.519 5.154 ( -0.364 0.444 0.000) 0.575 5.499 ( 1.077 0.175 0.000) 1.091 5.736 ( -2.396 2.923 0.000) 3.780 5.770 ( 0.810 2.713 0.000) 2.832 5.784 ( -3.702 1.230 0.000) 3.901 6.016 ( -13.513 -11.930 0.000) 18.026 6.037 ( 1.677 -1.964 0.000) 2.583 6.379 ( -0.615 -0.172 0.000) 0.638 7.652 ( 0.790 -0.065 0.000) 0.793 7.753 ( -0.530 -0.911 0.000) 1.054 7.920 ( -0.553 0.469 0.000) 0.725 8.030 ( 1.889 0.208 0.000) 1.901 8.170 ( 0.975 2.648 0.000) 2.822 8.282 ( -2.668 -0.555 0.000) 2.725 8.390 ( 1.526 -0.452 0.000) 1.592 8.470 ( 0.550 0.198 0.000) 0.584 8.551 ( -2.571 -2.490 0.000) 3.579 8.576 ( 1.331 -0.185 0.000) 1.344 8.726 ( -0.747 1.346 0.000) 1.539 9.114 ( -1.971 0.884 0.000) 2.160 12.079 ( -0.140 0.645 0.000) 0.660 12.738 ( -8.414 -1.584 0.000) 8.562 12.850 ( 0.524 2.351 0.000) 2.408 12.887 ( 1.316 3.288 0.000) 3.542 13.100 ( 2.438 -2.959 0.000) 3.834 13.307 ( -4.782 -2.661 0.000) 5.472 14.438 ( 0.346 -1.281 0.000) 1.327 15.034 ( -2.344 3.038 0.000) 3.837 15.422 ( -1.111 0.451 0.000) 1.199 15.492 ( -3.745 -5.208 0.000) 6.415 17.680 ( 5.164 -1.960 0.000) 5.524 17.852 ( 14.636 11.582 0.000) 18.665 18.120 ( 3.366 -3.577 0.000) 4.911 19.131 ( 2.859 5.809 0.000) 6.475 27.302 ( 0.989 -0.606 0.000) 1.160 27.500 ( 15.612 14.341 0.000) 21.199 27.901 ( 0.018 -0.099 0.000) 0.101 27.971 ( -2.009 -1.446 0.000) 2.475 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.25 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 5.407 -2.093 0.000) 5.798 1.040 ( 17.088 -17.318 0.000) 24.329 1.418 ( 5.365 -0.344 0.000) 5.376 1.693 ( 23.528 -26.010 0.000) 35.073 1.813 ( -16.971 15.533 0.000) 23.006 2.035 ( -3.862 0.010 0.000) 3.862 2.182 ( -1.085 -3.615 0.000) 3.775 2.450 ( -2.577 2.440 0.000) 3.549 2.502 ( -3.570 -0.403 0.000) 3.593 2.610 ( 10.639 -20.227 0.000) 22.854 2.796 ( 2.294 0.377 0.000) 2.325 2.853 ( -11.548 6.461 0.000) 13.233 2.857 ( -3.545 7.597 0.000) 8.383 3.131 ( 4.180 1.483 0.000) 4.435 3.139 ( -3.832 -4.453 0.000) 5.875 3.191 ( -4.806 -7.925 0.000) 9.268 3.546 ( 1.898 1.659 0.000) 2.521 3.684 ( -4.413 -8.796 0.000) 9.841 3.693 ( 8.256 2.629 0.000) 8.664 3.756 ( -10.841 -2.513 0.000) 11.128 3.848 ( 6.323 -5.261 0.000) 8.226 4.077 ( 6.051 2.805 0.000) 6.669 4.371 ( -2.711 0.512 0.000) 2.759 4.373 ( 3.286 12.947 0.000) 13.357 4.498 ( -3.362 4.224 0.000) 5.398 4.524 ( 3.418 5.585 0.000) 6.548 4.962 ( -1.100 0.173 0.000) 1.114 5.045 ( 0.867 -0.142 0.000) 0.879 5.138 ( -0.683 0.710 0.000) 0.985 5.506 ( 1.163 0.760 0.000) 1.389 5.557 ( -7.130 10.540 0.000) 12.725 5.731 ( -0.353 2.902 0.000) 2.923 5.762 ( -0.292 -0.837 0.000) 0.886 6.015 ( -5.658 -4.394 0.000) 7.163 6.103 ( 2.467 -2.783 0.000) 3.720 6.370 ( -1.004 -0.061 0.000) 1.006 7.669 ( 1.473 -0.085 0.000) 1.476 7.758 ( -1.179 -1.221 0.000) 1.698 7.893 ( -1.534 1.185 0.000) 1.938 8.060 ( 3.292 0.433 0.000) 3.321 8.145 ( 0.193 1.311 0.000) 1.325 8.249 ( -3.738 -0.824 0.000) 3.828 8.411 ( 0.811 -0.134 0.000) 0.822 8.481 ( 1.010 -0.071 0.000) 1.012 8.558 ( -1.464 -1.878 0.000) 2.381 8.616 ( 3.363 -1.289 0.000) 3.601 8.687 ( -0.849 2.204 0.000) 2.362 9.056 ( -3.606 1.767 0.000) 4.016 12.059 ( -0.612 1.344 0.000) 1.476 12.649 ( -5.389 0.415 0.000) 5.405 12.815 ( 0.307 2.502 0.000) 2.520 12.847 ( 1.261 3.974 0.000) 4.169 13.177 ( 3.298 -1.519 0.000) 3.631 13.292 ( -5.410 -4.566 0.000) 7.079 14.475 ( 0.881 -2.568 0.000) 2.715 14.931 ( -3.590 4.940 0.000) 6.107 15.404 ( -0.674 0.331 0.000) 0.751 15.521 ( -1.627 -3.251 0.000) 3.636 17.772 ( 4.852 -0.503 0.000) 4.878 17.876 ( 4.799 2.482 0.000) 5.403 18.271 ( 6.902 -6.753 0.000) 9.656 19.061 ( -1.042 4.916 0.000) 5.025 27.330 ( 1.301 -0.859 0.000) 1.559 27.488 ( 5.974 6.176 0.000) 8.593 27.904 ( 0.055 -0.180 0.000) 0.189 27.965 ( -1.041 -0.478 0.000) 1.145 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.38 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( 1.021 5.048 0.000) 5.151 1.307 ( -20.088 16.460 0.000) 25.970 1.501 ( 15.593 -14.731 0.000) 21.450 1.690 ( 15.278 -12.370 0.000) 19.658 2.056 ( 1.169 -2.787 0.000) 3.022 2.124 ( -3.392 3.539 0.000) 4.902 2.273 ( 10.141 -14.304 0.000) 17.534 2.373 ( -1.993 4.149 0.000) 4.603 2.467 ( -2.245 -0.207 0.000) 2.255 2.543 ( -14.787 9.735 0.000) 17.703 2.687 ( -3.719 5.951 0.000) 7.017 2.826 ( 1.704 -0.363 0.000) 1.743 3.003 ( 7.301 -8.427 0.000) 11.150 3.147 ( -0.410 -9.780 0.000) 9.788 3.226 ( -4.486 -4.895 0.000) 6.640 3.258 ( 5.874 -3.929 0.000) 7.067 3.557 ( 2.835 1.239 0.000) 3.094 3.617 ( -7.196 -0.624 0.000) 7.223 3.731 ( 2.691 1.568 0.000) 3.115 3.753 ( -3.253 -1.710 0.000) 3.676 4.024 ( 7.890 -4.608 0.000) 9.137 4.144 ( 1.657 -1.414 0.000) 2.179 4.263 ( 1.693 3.547 0.000) 3.930 4.303 ( -4.750 2.035 0.000) 5.168 4.373 ( -2.312 6.037 0.000) 6.464 4.496 ( 3.272 3.584 0.000) 4.852 4.935 ( -1.916 -0.675 0.000) 2.031 5.062 ( 1.003 -0.351 0.000) 1.063 5.117 ( -0.857 0.688 0.000) 1.099 5.269 ( -7.101 13.318 0.000) 15.093 5.517 ( 1.100 -0.016 0.000) 1.100 5.677 ( -0.840 2.686 0.000) 2.814 5.780 ( 0.649 -0.725 0.000) 0.972 5.998 ( -3.030 -1.344 0.000) 3.315 6.173 ( 1.991 -2.107 0.000) 2.899 6.355 ( -0.980 0.203 0.000) 1.001 7.691 ( 1.650 0.001 0.000) 1.650 7.756 ( -1.491 -0.857 0.000) 1.720 7.853 ( -1.362 0.999 0.000) 1.689 8.101 ( 3.895 0.564 0.000) 3.935 8.136 ( 0.251 0.405 0.000) 0.476 8.209 ( -4.067 -0.816 0.000) 4.148 8.419 ( 0.386 0.012 0.000) 0.387 8.490 ( 0.367 0.167 0.000) 0.403 8.569 ( -0.997 -1.694 0.000) 1.966 8.644 ( -0.280 2.127 0.000) 2.145 8.704 ( 4.882 -2.641 0.000) 5.551 8.968 ( -4.531 2.451 0.000) 5.152 12.028 ( -0.720 1.217 0.000) 1.414 12.595 ( -2.463 -0.204 0.000) 2.471 12.788 ( 0.082 1.391 0.000) 1.393 12.808 ( 0.847 2.748 0.000) 2.875 13.224 ( 1.609 -0.300 0.000) 1.637 13.300 ( -2.717 -3.375 0.000) 4.333 14.538 ( 1.513 -3.482 0.000) 3.797 14.804 ( -3.353 5.087 0.000) 6.093 15.394 ( -0.310 0.128 0.000) 0.335 15.544 ( -0.688 -1.737 0.000) 1.868 17.821 ( 2.484 0.219 0.000) 2.493 17.899 ( 1.429 0.143 0.000) 1.436 18.469 ( 6.471 -6.174 0.000) 8.944 18.964 ( -2.544 4.310 0.000) 5.005 27.357 ( 0.844 -0.655 0.000) 1.069 27.474 ( 2.285 2.744 0.000) 3.571 27.908 ( 0.067 -0.159 0.000) 0.172 27.959 ( -0.516 -0.151 0.000) 0.538 ======================= Grid point 4 (5/84) ======================= q-point: (-0.50 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 0.000 -0.000 0.000) 0.000 0.854 ( -0.000 0.000 0.000) 0.000 1.872 ( 0.000 -0.000 0.000) 0.000 1.904 ( -0.000 0.000 0.000) 0.000 2.033 ( 0.000 -0.000 0.000) 0.000 2.104 ( -0.000 -0.000 0.000) 0.000 2.184 ( -0.000 0.000 0.000) 0.000 2.356 ( 0.000 -0.000 0.000) 0.000 2.448 ( -0.000 -0.000 0.000) 0.000 2.465 ( 0.000 -0.000 0.000) 0.000 2.616 ( 0.000 -0.000 0.000) 0.000 2.842 ( -0.000 -0.000 0.000) 0.000 3.060 ( 0.000 -0.000 0.000) 0.000 3.231 ( -0.000 -0.000 0.000) 0.000 3.277 ( -0.000 -0.000 0.000) 0.000 3.375 ( 0.000 -0.000 0.000) 0.000 3.570 ( 0.000 0.000 0.000) 0.000 3.605 ( 0.000 -0.000 0.000) 0.000 3.692 ( 0.000 0.000 0.000) 0.000 3.733 ( 0.000 -0.000 0.000) 0.000 4.118 ( 0.000 -0.000 0.000) 0.000 4.176 ( 0.000 -0.000 0.000) 0.000 4.192 ( -0.000 0.000 0.000) 0.000 4.294 ( 0.000 -0.000 0.000) 0.000 4.308 ( 0.000 -0.000 0.000) 0.000 4.502 ( -0.000 -0.000 0.000) 0.000 4.958 ( 0.000 0.000 0.000) 0.000 5.059 ( 0.000 -0.000 0.000) 0.000 5.075 ( 0.000 -0.000 0.000) 0.000 5.101 ( 0.000 -0.000 0.000) 0.000 5.527 ( 0.000 -0.000 0.000) 0.000 5.647 ( 0.000 -0.000 0.000) 0.000 5.791 ( 0.000 -0.000 0.000) 0.000 5.986 ( 0.000 -0.000 0.000) 0.000 6.206 ( 0.000 -0.000 0.000) 0.000 6.345 ( 0.000 -0.000 0.000) 0.000 7.705 ( 0.000 -0.000 0.000) 0.000 7.750 ( 0.000 -0.000 0.000) 0.000 7.836 ( 0.000 -0.000 0.000) 0.000 8.133 ( -0.000 -0.000 0.000) 0.000 8.136 ( 0.000 -0.000 0.000) 0.000 8.178 ( 0.000 -0.000 0.000) 0.000 8.422 ( -0.000 -0.000 0.000) 0.000 8.490 ( 0.000 -0.000 0.000) 0.000 8.577 ( 0.000 -0.000 0.000) 0.000 8.624 ( 0.000 -0.000 0.000) 0.000 8.784 ( 0.000 -0.000 0.000) 0.000 8.893 ( -0.000 0.000 0.000) 0.000 12.013 ( 0.000 -0.000 0.000) 0.000 12.582 ( 0.000 -0.000 0.000) 0.000 12.777 ( 0.000 0.000 0.000) 0.000 12.793 ( 0.000 -0.000 0.000) 0.000 13.235 ( -0.000 -0.000 0.000) 0.000 13.309 ( 0.000 -0.000 0.000) 0.000 14.592 ( 0.000 -0.000 0.000) 0.000 14.724 ( -0.000 0.000 0.000) 0.000 15.391 ( 0.000 -0.000 0.000) 0.000 15.553 ( 0.000 -0.000 0.000) 0.000 17.836 ( 0.000 -0.000 0.000) 0.000 17.907 ( -0.000 -0.000 0.000) 0.000 18.575 ( 0.000 -0.000 0.000) 0.000 18.900 ( 0.000 -0.000 0.000) 0.000 27.368 ( 0.000 -0.000 0.000) 0.000 27.468 ( -0.000 -0.000 0.000) 0.000 27.909 ( 0.000 -0.000 0.000) 0.000 27.957 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 10 (6/84) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 21.451 0.000 0.000) 21.451 0.652 ( 22.442 0.000 0.000) 22.442 1.238 ( 44.174 0.000 0.000) 44.174 1.508 ( 1.544 0.000 0.000) 1.544 1.938 ( -20.696 -0.000 0.000) 20.696 2.116 ( 8.329 0.000 0.000) 8.329 2.145 ( -13.456 -0.000 0.000) 13.456 2.156 ( -0.176 -0.000 0.000) 0.176 2.466 ( -2.554 -0.000 0.000) 2.554 2.538 ( 1.459 0.000 0.000) 1.459 2.654 ( -17.403 -0.000 0.000) 17.403 3.000 ( -7.023 -0.000 0.000) 7.023 3.033 ( 2.945 0.000 0.000) 2.945 3.095 ( -0.948 -0.000 0.000) 0.948 3.095 ( 4.290 0.000 0.000) 4.290 3.123 ( 4.685 0.000 0.000) 4.685 3.466 ( -1.608 -0.000 0.000) 1.608 3.550 ( -0.162 -0.000 0.000) 0.162 3.740 ( -10.730 -0.000 0.000) 10.730 3.747 ( 6.112 0.000 0.000) 6.112 3.762 ( 8.777 0.000 0.000) 8.777 4.119 ( 1.250 0.000 0.000) 1.250 4.374 ( -1.914 -0.000 0.000) 1.914 4.550 ( -4.760 -0.000 0.000) 4.760 4.677 ( 0.472 0.000 0.000) 0.472 4.861 ( -2.977 -0.000 0.000) 2.977 4.889 ( 6.770 0.000 0.000) 6.770 5.044 ( 0.911 0.000 0.000) 0.911 5.150 ( -0.700 -0.000 0.000) 0.700 5.527 ( 2.549 0.000 0.000) 2.549 5.597 ( -11.602 -0.000 0.000) 11.602 5.723 ( -2.534 -0.000 0.000) 2.534 5.817 ( 0.439 0.000 0.000) 0.439 5.834 ( 0.639 0.000 0.000) 0.639 6.058 ( 3.592 0.000 0.000) 3.592 6.370 ( -0.543 -0.000 0.000) 0.543 7.668 ( 1.599 0.000 0.000) 1.599 7.737 ( -0.855 -0.000 0.000) 0.855 7.899 ( -1.857 -0.000 0.000) 1.857 8.068 ( 3.524 0.000 0.000) 3.524 8.166 ( -3.526 -0.000 0.000) 3.526 8.237 ( -3.414 -0.000 0.000) 3.414 8.407 ( 1.334 0.000 0.000) 1.334 8.481 ( 1.004 0.000 0.000) 1.004 8.517 ( 0.132 0.000 0.000) 0.132 8.597 ( 2.149 0.000 0.000) 2.149 8.734 ( -0.522 -0.000 0.000) 0.522 9.083 ( -3.608 -0.000 0.000) 3.608 12.084 ( -0.091 -0.000 0.000) 0.091 12.640 ( -5.829 -0.000 0.000) 5.829 12.901 ( 1.759 0.000 0.000) 1.759 12.906 ( -1.277 -0.000 0.000) 1.277 13.116 ( 6.075 0.000 0.000) 6.075 13.205 ( -6.133 -0.000 0.000) 6.133 14.434 ( 0.569 0.000 0.000) 0.569 15.011 ( -4.299 -0.000 0.000) 4.299 15.405 ( -0.666 -0.000 0.000) 0.666 15.435 ( -0.337 -0.000 0.000) 0.337 17.754 ( 8.135 0.000 0.000) 8.135 18.065 ( 1.360 0.000 0.000) 1.360 18.140 ( 4.887 0.000 0.000) 4.887 19.170 ( -4.519 -0.000 0.000) 4.519 27.315 ( 1.493 0.000 0.000) 1.493 27.741 ( -3.404 -0.000 0.000) 3.404 27.894 ( -0.465 -0.000 0.000) 0.465 27.924 ( 1.101 0.000 0.000) 1.101 ======================= Grid point 11 (7/84) ======================= q-point: ( 0.25 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 10.700 3.452 0.000) 11.243 0.986 ( 18.744 -16.380 0.000) 24.893 1.486 ( 2.784 1.904 0.000) 3.372 1.753 ( -14.766 -3.269 0.000) 15.124 1.842 ( -18.018 5.384 0.000) 18.805 1.856 ( 35.253 -8.308 0.000) 36.219 2.107 ( -4.970 -2.638 0.000) 5.627 2.368 ( 2.954 -11.335 0.000) 11.713 2.390 ( -12.106 -0.500 0.000) 12.116 2.498 ( 4.414 -5.636 0.000) 7.159 2.674 ( -2.997 -8.696 0.000) 9.198 2.844 ( -8.062 5.645 0.000) 9.842 2.942 ( -3.993 7.487 0.000) 8.485 3.061 ( -0.312 -0.268 0.000) 0.411 3.181 ( 5.571 2.847 0.000) 6.256 3.225 ( 7.255 -1.692 0.000) 7.450 3.501 ( -2.281 -7.342 0.000) 7.688 3.557 ( 0.471 -1.031 0.000) 1.134 3.607 ( -8.583 -0.281 0.000) 8.587 3.789 ( 1.770 0.353 0.000) 1.805 3.917 ( 11.125 -1.268 0.000) 11.197 4.134 ( 0.763 -0.486 0.000) 0.905 4.340 ( -2.961 0.494 0.000) 3.002 4.453 ( -7.229 2.545 0.000) 7.664 4.640 ( 1.334 5.334 0.000) 5.498 4.676 ( -0.185 14.202 0.000) 14.203 4.946 ( 0.314 1.069 0.000) 1.114 5.058 ( 1.115 0.003 0.000) 1.115 5.136 ( -0.938 0.430 0.000) 1.032 5.479 ( -13.708 -2.626 0.000) 13.958 5.548 ( 1.945 1.537 0.000) 2.479 5.699 ( -2.910 -2.045 0.000) 3.557 5.800 ( 1.668 2.393 0.000) 2.916 5.884 ( -1.049 -4.344 0.000) 4.469 6.123 ( 4.665 -0.963 0.000) 4.763 6.364 ( -0.171 0.236 0.000) 0.291 7.693 ( 2.176 0.103 0.000) 2.178 7.729 ( -1.050 -0.676 0.000) 1.248 7.870 ( -2.530 0.130 0.000) 2.533 8.119 ( 4.467 0.440 0.000) 4.488 8.121 ( -3.609 -0.941 0.000) 3.730 8.191 ( -3.711 -0.318 0.000) 3.725 8.419 ( 0.530 0.005 0.000) 0.530 8.497 ( 1.323 0.198 0.000) 1.338 8.525 ( -0.094 -0.818 0.000) 0.823 8.639 ( 3.065 -1.268 0.000) 3.317 8.712 ( -0.486 1.793 0.000) 1.857 9.020 ( -4.634 0.894 0.000) 4.720 12.073 ( -0.327 1.169 0.000) 1.214 12.561 ( -6.522 -1.094 0.000) 6.614 12.853 ( -1.635 2.361 0.000) 2.872 12.892 ( -1.795 1.788 0.000) 2.533 13.167 ( -1.912 -2.049 0.000) 2.803 13.236 ( 8.012 -1.523 0.000) 8.156 14.455 ( 0.877 -1.562 0.000) 1.792 14.928 ( -4.978 2.417 0.000) 5.533 15.392 ( -1.005 0.154 0.000) 1.017 15.457 ( -0.472 -3.073 0.000) 3.109 17.845 ( 6.253 1.656 0.000) 6.469 18.039 ( 3.924 5.767 0.000) 6.976 18.264 ( 6.939 -5.583 0.000) 8.906 19.076 ( -5.561 2.646 0.000) 6.158 27.337 ( 1.183 -0.402 0.000) 1.249 27.635 ( -0.903 6.229 0.000) 6.294 27.896 ( -0.486 -0.642 0.000) 0.806 27.944 ( 0.084 -0.790 0.000) 0.794 ======================= Grid point 12 (8/84) ======================= q-point: ( 0.38 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( 1.120 7.100 0.000) 7.188 1.292 ( -20.614 17.543 0.000) 27.068 1.471 ( 16.282 -15.879 0.000) 22.744 1.661 ( 2.772 -13.808 0.000) 14.084 1.866 ( -0.360 -11.083 0.000) 11.089 2.053 ( -10.067 -1.738 0.000) 10.216 2.276 ( -12.859 -5.593 0.000) 14.022 2.317 ( 13.667 -6.423 0.000) 15.101 2.423 ( -0.789 -0.290 0.000) 0.840 2.526 ( -11.701 10.505 0.000) 15.725 2.701 ( 2.688 0.970 0.000) 2.857 2.848 ( 4.193 -4.923 0.000) 6.467 2.911 ( 5.338 -10.410 0.000) 11.699 3.078 ( 3.513 -2.562 0.000) 4.348 3.175 ( 1.439 2.996 0.000) 3.324 3.331 ( 4.482 -0.626 0.000) 4.526 3.530 ( -2.795 -2.041 0.000) 3.461 3.588 ( 1.238 -0.977 0.000) 1.577 3.635 ( 1.743 -8.342 0.000) 8.522 3.781 ( 0.062 2.159 0.000) 2.160 4.083 ( 8.820 -2.710 0.000) 9.227 4.147 ( -2.018 -0.390 0.000) 2.055 4.272 ( -4.426 2.179 0.000) 4.933 4.280 ( -8.104 4.648 0.000) 9.342 4.463 ( -1.839 9.509 0.000) 9.685 4.616 ( 3.698 3.319 0.000) 4.969 4.884 ( -4.918 2.131 0.000) 5.360 5.073 ( 1.158 -0.041 0.000) 1.159 5.115 ( -0.965 0.629 0.000) 1.152 5.299 ( -9.803 4.782 0.000) 10.907 5.541 ( 0.640 1.422 0.000) 1.559 5.684 ( -2.764 -0.612 0.000) 2.831 5.799 ( 2.494 1.726 0.000) 3.034 5.923 ( -1.570 -3.533 0.000) 3.866 6.197 ( 4.290 -0.420 0.000) 4.310 6.358 ( 0.264 0.632 0.000) 0.684 7.707 ( -0.348 0.092 0.000) 0.360 7.740 ( 1.512 -0.541 0.000) 1.606 7.834 ( -2.188 0.034 0.000) 2.188 8.100 ( -3.192 -2.082 0.000) 3.811 8.136 ( -2.854 0.145 0.000) 2.858 8.183 ( 4.060 0.282 0.000) 4.070 8.423 ( 0.108 0.055 0.000) 0.121 8.502 ( 0.573 0.765 0.000) 0.956 8.539 ( -0.003 -1.213 0.000) 1.213 8.675 ( -0.187 2.217 0.000) 2.224 8.718 ( 3.309 -2.930 0.000) 4.420 8.937 ( -4.529 1.644 0.000) 4.818 12.043 ( -0.399 1.721 0.000) 1.766 12.518 ( -4.494 -3.037 0.000) 5.424 12.801 ( -2.117 1.216 0.000) 2.441 12.831 ( -2.889 1.482 0.000) 3.247 13.188 ( 0.312 -1.484 0.000) 1.516 13.351 ( 8.618 1.304 0.000) 8.716 14.505 ( 1.298 -3.179 0.000) 3.434 14.818 ( -4.309 3.556 0.000) 5.587 15.380 ( -1.053 -0.402 0.000) 1.127 15.502 ( -0.146 -3.080 0.000) 3.084 17.872 ( 3.345 2.777 0.000) 4.348 18.014 ( 4.997 5.339 0.000) 7.313 18.452 ( 5.953 -6.431 0.000) 8.763 18.954 ( -6.448 2.599 0.000) 6.952 27.353 ( 0.185 -0.497 0.000) 0.531 27.547 ( -0.528 4.294 0.000) 4.326 27.900 ( -0.316 -0.589 0.000) 0.669 27.952 ( 0.063 -0.297 0.000) 0.303 ======================= Grid point 13 (9/84) ======================= q-point: ( 0.50 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( -15.156 11.492 0.000) 19.020 0.916 ( 12.805 -7.524 0.000) 14.852 1.800 ( -15.192 -14.633 0.000) 21.093 1.819 ( -9.415 -1.381 0.000) 9.516 1.910 ( 8.174 -3.119 0.000) 8.749 2.050 ( -1.124 1.465 0.000) 1.846 2.219 ( -9.789 -5.537 0.000) 11.247 2.275 ( 4.032 -1.151 0.000) 4.193 2.409 ( -2.790 -4.198 0.000) 5.040 2.455 ( -1.217 -2.368 0.000) 2.663 2.691 ( 6.962 7.402 0.000) 10.162 2.954 ( 7.625 3.277 0.000) 8.299 2.993 ( -2.596 -1.173 0.000) 2.849 3.169 ( -1.377 -3.882 0.000) 4.119 3.345 ( 7.581 -8.713 0.000) 11.549 3.358 ( 1.643 0.478 0.000) 1.711 3.565 ( 0.536 -3.362 0.000) 3.404 3.601 ( 0.385 1.330 0.000) 1.384 3.737 ( -1.289 2.190 0.000) 2.541 3.749 ( 4.780 2.415 0.000) 5.356 4.039 ( -5.826 -1.630 0.000) 6.050 4.157 ( -5.597 3.968 0.000) 6.861 4.223 ( -4.085 -4.244 0.000) 5.891 4.226 ( 6.354 -2.694 0.000) 6.901 4.346 ( -1.075 3.323 0.000) 3.492 4.604 ( 2.449 8.100 0.000) 8.462 4.821 ( -5.357 -6.784 0.000) 8.644 5.079 ( -0.256 0.686 0.000) 0.732 5.102 ( 0.373 -0.165 0.000) 0.408 5.122 ( -2.624 5.213 0.000) 5.836 5.524 ( -1.102 0.342 0.000) 1.154 5.658 ( -0.575 0.469 0.000) 0.742 5.797 ( 0.407 1.320 0.000) 1.381 5.964 ( 0.616 -3.039 0.000) 3.101 6.234 ( 2.092 1.628 0.000) 2.651 6.358 ( 1.360 0.447 0.000) 1.431 7.693 ( -1.355 0.052 0.000) 1.356 7.771 ( 2.284 0.096 0.000) 2.286 7.820 ( -0.949 -0.975 0.000) 1.360 8.091 ( -3.535 -0.111 0.000) 3.536 8.093 ( -3.097 -2.353 0.000) 3.890 8.238 ( 5.150 0.975 0.000) 5.241 8.421 ( -0.230 0.128 0.000) 0.263 8.494 ( -0.023 0.611 0.000) 0.611 8.564 ( 0.542 -1.717 0.000) 1.801 8.643 ( 0.061 1.924 0.000) 1.925 8.761 ( -3.289 0.046 0.000) 3.289 8.897 ( 1.761 -1.304 0.000) 2.191 12.021 ( 0.232 0.847 0.000) 0.878 12.527 ( -2.467 -4.070 0.000) 4.759 12.763 ( -2.143 -0.178 0.000) 2.150 12.782 ( -2.408 0.151 0.000) 2.413 13.208 ( 0.399 -0.336 0.000) 0.522 13.421 ( 8.131 4.047 0.000) 9.082 14.575 ( 0.971 -2.977 0.000) 3.132 14.725 ( -2.141 1.933 0.000) 2.884 15.376 ( -0.887 -0.858 0.000) 1.234 15.542 ( 0.383 -1.891 0.000) 1.929 17.856 ( 0.907 3.064 0.000) 3.195 18.007 ( 5.653 5.151 0.000) 7.648 18.564 ( -0.252 -0.904 0.000) 0.938 18.857 ( -4.294 -1.376 0.000) 4.509 27.355 ( -0.962 -0.420 0.000) 1.049 27.486 ( -0.959 2.652 0.000) 2.820 27.904 ( -0.241 -0.402 0.000) 0.468 27.958 ( 0.277 -0.193 0.000) 0.338 ======================= Grid point 14 (10/84) ======================= q-point: (-0.38 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 5.124 -3.588 0.000) 6.255 1.316 ( 16.673 -15.712 0.000) 22.910 1.490 ( -16.180 12.048 0.000) 20.173 1.623 ( -19.218 5.364 0.000) 19.953 1.934 ( -6.526 -3.432 0.000) 7.374 2.131 ( 6.147 -2.401 0.000) 6.600 2.214 ( -8.930 -10.126 0.000) 13.501 2.396 ( -4.108 6.290 0.000) 7.513 2.458 ( -1.225 -2.306 0.000) 2.611 2.569 ( 12.641 -10.895 0.000) 16.689 2.665 ( 5.355 2.911 0.000) 6.095 2.949 ( 6.803 8.205 0.000) 10.658 2.959 ( -4.087 -0.388 0.000) 4.105 3.260 ( 0.573 -7.126 0.000) 7.149 3.295 ( -7.313 10.221 0.000) 12.568 3.340 ( 4.212 7.029 0.000) 8.195 3.547 ( -1.595 4.480 0.000) 4.756 3.672 ( 1.247 -8.337 0.000) 8.430 3.684 ( -3.040 1.398 0.000) 3.347 3.769 ( 6.043 2.530 0.000) 6.551 4.012 ( -5.268 5.287 0.000) 7.464 4.086 ( -3.455 -7.646 0.000) 8.390 4.275 ( -0.289 7.325 0.000) 7.331 4.315 ( 4.280 -6.703 0.000) 7.952 4.330 ( 3.909 -2.069 0.000) 4.423 4.461 ( -2.667 4.338 0.000) 5.092 4.866 ( -6.895 -6.862 0.000) 9.728 5.059 ( -0.713 0.789 0.000) 1.064 5.117 ( 0.678 -0.537 0.000) 0.865 5.173 ( 6.398 -8.371 0.000) 10.536 5.503 ( -1.645 -0.085 0.000) 1.647 5.666 ( 1.171 -0.959 0.000) 1.514 5.776 ( -1.016 0.602 0.000) 1.181 6.028 ( 2.599 -2.344 0.000) 3.500 6.205 ( -0.014 3.553 0.000) 3.553 6.376 ( 1.848 0.354 0.000) 1.882 7.673 ( -1.267 0.165 0.000) 1.277 7.792 ( 1.839 0.777 0.000) 1.996 7.837 ( -0.101 -2.008 0.000) 2.010 8.050 ( -2.906 -0.161 0.000) 2.911 8.089 ( -2.841 -2.416 0.000) 3.730 8.286 ( 4.796 1.505 0.000) 5.027 8.413 ( -0.501 0.136 0.000) 0.519 8.485 ( -0.454 0.244 0.000) 0.515 8.604 ( 1.613 -0.651 0.000) 1.739 8.622 ( -0.090 -0.092 0.000) 0.128 8.672 ( -5.175 2.099 0.000) 5.584 8.979 ( 3.369 -3.122 0.000) 4.593 12.026 ( 0.774 -0.465 0.000) 0.903 12.570 ( -0.800 -4.483 0.000) 4.554 12.754 ( -1.495 -1.852 0.000) 2.380 12.766 ( -1.126 -1.174 0.000) 1.626 13.203 ( -0.701 0.884 0.000) 1.128 13.447 ( 6.686 5.535 0.000) 8.680 14.567 ( -1.231 2.754 0.000) 3.016 14.757 ( 1.681 -5.395 0.000) 5.651 15.382 ( -0.534 -1.076 0.000) 1.201 15.567 ( 0.924 -0.318 0.000) 0.977 17.804 ( -1.589 3.243 0.000) 3.612 18.000 ( 6.092 6.547 0.000) 8.943 18.460 ( -7.666 5.172 0.000) 9.248 18.896 ( -0.559 -5.862 0.000) 5.888 27.341 ( -1.825 -0.192 0.000) 1.835 27.437 ( -1.817 1.583 0.000) 2.410 27.905 ( -0.195 -0.156 0.000) 0.250 27.966 ( 0.477 -0.227 0.000) 0.528 ======================= Grid point 15 (11/84) ======================= q-point: (-0.25 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 7.491 4.550 0.000) 8.764 1.067 ( -13.686 16.791 0.000) 21.662 1.323 ( -10.529 -1.022 0.000) 10.579 1.762 ( 9.362 -14.586 0.000) 17.332 1.960 ( -4.699 28.338 0.000) 28.725 1.974 ( 2.651 -8.446 0.000) 8.852 2.244 ( -0.605 3.169 0.000) 3.226 2.267 ( -9.816 -13.199 0.000) 16.449 2.488 ( -0.983 -3.159 0.000) 3.308 2.703 ( -0.412 6.235 0.000) 6.249 2.800 ( 2.259 -1.566 0.000) 2.749 2.878 ( -1.392 3.122 0.000) 3.418 2.977 ( 12.789 1.394 0.000) 12.864 3.081 ( -3.543 3.844 0.000) 5.228 3.290 ( 5.312 6.293 0.000) 8.235 3.359 ( 1.355 -3.067 0.000) 3.353 3.438 ( -5.119 3.051 0.000) 5.959 3.607 ( -3.590 2.389 0.000) 4.312 3.801 ( -3.428 -7.193 0.000) 7.968 3.833 ( 8.573 -0.250 0.000) 8.576 3.869 ( -3.244 5.737 0.000) 6.591 4.060 ( -5.591 8.898 0.000) 10.509 4.180 ( 1.727 -5.027 0.000) 5.315 4.391 ( 1.710 -0.970 0.000) 1.965 4.431 ( -1.757 -3.741 0.000) 4.133 4.489 ( 4.457 -2.504 0.000) 5.113 4.902 ( -3.466 -7.676 0.000) 8.423 5.041 ( -0.447 0.498 0.000) 0.669 5.134 ( 0.362 -0.712 0.000) 0.799 5.420 ( 3.248 -13.186 0.000) 13.580 5.490 ( -0.727 -0.489 0.000) 0.876 5.708 ( 1.418 -1.866 0.000) 2.344 5.759 ( -1.000 -0.420 0.000) 1.084 6.097 ( 3.238 -1.484 0.000) 3.562 6.139 ( -0.627 4.296 0.000) 4.342 6.390 ( 1.055 0.517 0.000) 1.175 7.656 ( -0.742 0.193 0.000) 0.767 7.794 ( 0.910 1.437 0.000) 1.701 7.869 ( -0.405 -2.341 0.000) 2.376 8.022 ( -1.682 -0.220 0.000) 1.696 8.096 ( -1.612 -2.616 0.000) 3.073 8.316 ( 3.394 1.743 0.000) 3.815 8.404 ( -0.647 0.277 0.000) 0.704 8.470 ( -1.139 0.298 0.000) 1.177 8.592 ( -2.600 1.041 0.000) 2.801 8.598 ( 0.624 1.358 0.000) 1.494 8.668 ( 1.252 -2.673 0.000) 2.952 9.060 ( 1.923 -2.650 0.000) 3.274 12.048 ( 0.536 -1.116 0.000) 1.238 12.648 ( 0.997 -5.837 0.000) 5.922 12.777 ( -0.443 -2.678 0.000) 2.715 12.788 ( 0.429 -2.250 0.000) 2.291 13.162 ( -1.952 2.010 0.000) 2.802 13.435 ( 4.069 5.435 0.000) 6.790 14.507 ( -0.631 3.060 0.000) 3.124 14.876 ( 1.608 -6.644 0.000) 6.836 15.394 ( -0.119 -1.182 0.000) 1.188 15.577 ( 1.330 0.944 0.000) 1.631 17.717 ( -3.647 3.499 0.000) 5.055 17.954 ( 4.118 9.371 0.000) 10.236 18.270 ( -7.042 5.175 0.000) 8.739 18.977 ( -0.776 -5.627 0.000) 5.681 27.315 ( -2.172 0.045 0.000) 2.173 27.386 ( -2.593 1.336 0.000) 2.917 27.904 ( -0.093 0.012 0.000) 0.094 27.976 ( 0.495 -0.279 0.000) 0.568 ======================= Grid point 16 (12/84) ======================= q-point: (-0.12 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( -0.000 19.370 0.000) 19.370 0.666 ( -0.000 20.980 0.000) 20.980 1.375 ( -0.000 40.929 0.000) 40.929 1.381 ( 0.000 -7.400 0.000) 7.400 1.984 ( 0.000 -11.990 0.000) 11.990 2.182 ( -0.000 4.304 0.000) 4.304 2.208 ( 0.000 -8.696 0.000) 8.696 2.404 ( 0.000 -17.062 0.000) 17.062 2.428 ( -0.000 21.391 0.000) 21.391 2.525 ( 0.000 -2.617 0.000) 2.617 2.762 ( -0.000 5.431 0.000) 5.431 2.890 ( 0.000 -1.609 0.000) 1.609 3.048 ( 0.000 -1.037 0.000) 1.037 3.078 ( -0.000 1.500 0.000) 1.500 3.307 ( 0.000 -1.658 0.000) 1.658 3.308 ( -0.000 9.072 0.000) 9.072 3.436 ( 0.000 -7.266 0.000) 7.266 3.554 ( -0.000 0.842 0.000) 0.842 3.763 ( -0.000 4.977 0.000) 4.977 3.793 ( -0.000 13.182 0.000) 13.182 3.860 ( 0.000 -4.743 0.000) 4.743 3.980 ( 0.000 -2.546 0.000) 2.546 4.342 ( 0.000 -13.252 0.000) 13.252 4.408 ( -0.000 0.045 0.000) 0.045 4.430 ( -0.000 1.010 0.000) 1.010 4.556 ( 0.000 -3.136 0.000) 3.136 4.965 ( 0.000 -1.988 0.000) 1.988 5.033 ( -0.000 0.197 0.000) 0.197 5.147 ( 0.000 -0.720 0.000) 0.720 5.492 ( 0.000 -0.177 0.000) 0.177 5.629 ( 0.000 -11.308 0.000) 11.308 5.744 ( 0.000 -1.202 0.000) 1.202 5.773 ( 0.000 -2.175 0.000) 2.175 6.071 ( -0.000 3.728 0.000) 3.728 6.152 ( 0.000 -1.764 0.000) 1.764 6.389 ( -0.000 0.450 0.000) 0.450 7.649 ( -0.000 0.142 0.000) 0.142 7.776 ( -0.000 1.548 0.000) 1.548 7.895 ( 0.000 -1.839 0.000) 1.839 8.014 ( 0.000 -0.246 0.000) 0.246 8.123 ( 0.000 -2.234 0.000) 2.234 8.318 ( -0.000 1.351 0.000) 1.351 8.387 ( -0.000 0.788 0.000) 0.788 8.461 ( 0.000 -0.284 0.000) 0.284 8.569 ( -0.000 0.216 0.000) 0.216 8.588 ( -0.000 0.669 0.000) 0.669 8.714 ( 0.000 -1.932 0.000) 1.932 9.107 ( 0.000 -1.798 0.000) 1.798 12.068 ( 0.000 -0.992 0.000) 0.992 12.763 ( 0.000 -7.198 0.000) 7.198 12.815 ( 0.000 -2.483 0.000) 2.483 12.831 ( 0.000 -2.044 0.000) 2.044 13.107 ( -0.000 2.427 0.000) 2.427 13.390 ( -0.000 4.114 0.000) 4.114 14.462 ( -0.000 2.308 0.000) 2.308 14.983 ( 0.000 -5.575 0.000) 5.575 15.413 ( 0.000 -1.244 0.000) 1.244 15.572 ( -0.000 1.319 0.000) 1.319 17.625 ( -0.000 3.253 0.000) 3.253 17.821 ( -0.000 9.997 0.000) 9.997 18.154 ( -0.000 4.245 0.000) 4.245 19.042 ( 0.000 -3.946 0.000) 3.946 27.291 ( -0.000 0.273 0.000) 0.273 27.337 ( -0.000 1.872 0.000) 1.872 27.903 ( -0.000 0.091 0.000) 0.091 27.985 ( 0.000 -0.297 0.000) 0.297 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.25 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( 7.427 0.000 0.000) 7.427 1.138 ( 22.113 0.000 0.000) 22.113 1.327 ( -23.581 -0.000 0.000) 23.581 1.653 ( 7.936 0.000 0.000) 7.936 1.720 ( -13.137 -0.000 0.000) 13.137 1.952 ( -11.963 -0.000 0.000) 11.963 2.059 ( -26.284 -0.000 0.000) 26.284 2.207 ( 19.517 0.000 0.000) 19.517 2.437 ( 21.077 0.000 0.000) 21.077 2.493 ( -0.036 -0.000 0.000) 0.036 2.669 ( 6.619 0.000 0.000) 6.619 2.760 ( -10.263 -0.000 0.000) 10.263 2.964 ( -0.638 -0.000 0.000) 0.638 3.083 ( 2.195 0.000 0.000) 2.195 3.272 ( 2.501 0.000 0.000) 2.501 3.273 ( 3.361 0.000 0.000) 3.361 3.422 ( -1.154 -0.000 0.000) 1.154 3.531 ( -1.518 -0.000 0.000) 1.518 3.555 ( 1.185 0.000 0.000) 1.185 3.804 ( 0.513 0.000 0.000) 0.513 4.044 ( 8.965 0.000 0.000) 8.965 4.116 ( -2.186 -0.000 0.000) 2.186 4.306 ( -2.890 -0.000 0.000) 2.890 4.362 ( -9.071 -0.000 0.000) 9.071 4.669 ( -1.067 -0.000 0.000) 1.067 4.728 ( -7.450 -0.000 0.000) 7.450 5.025 ( 2.352 0.000 0.000) 2.352 5.073 ( 1.200 0.000 0.000) 1.200 5.126 ( -1.034 -0.000 0.000) 1.034 5.224 ( -14.118 -0.000 0.000) 14.118 5.587 ( 1.260 0.000 0.000) 1.260 5.630 ( -4.609 -0.000 0.000) 4.609 5.846 ( 2.280 0.000 0.000) 2.280 5.856 ( 0.942 0.000 0.000) 0.942 6.189 ( 5.900 0.000 0.000) 5.900 6.369 ( 0.549 0.000 0.000) 0.549 7.708 ( -1.179 -0.000 0.000) 1.179 7.730 ( 2.893 0.000 0.000) 2.893 7.839 ( -2.384 -0.000 0.000) 2.384 8.054 ( -4.360 -0.000 0.000) 4.360 8.139 ( -3.769 -0.000 0.000) 3.769 8.189 ( 5.297 0.000 0.000) 5.297 8.424 ( 0.095 0.000 0.000) 0.095 8.522 ( 1.768 0.000 0.000) 1.768 8.522 ( 0.247 0.000 0.000) 0.247 8.662 ( 2.131 0.000 0.000) 2.131 8.718 ( -0.607 -0.000 0.000) 0.607 8.964 ( -4.706 -0.000 0.000) 4.706 12.080 ( -0.123 -0.000 0.000) 0.123 12.461 ( -6.280 -0.000 0.000) 6.280 12.821 ( -4.647 -0.000 0.000) 4.647 12.855 ( -5.352 -0.000 0.000) 5.352 13.175 ( 4.261 0.000 0.000) 4.261 13.365 ( 11.529 0.000 0.000) 11.529 14.453 ( 0.857 0.000 0.000) 0.857 14.877 ( -5.150 -0.000 0.000) 5.150 15.390 ( -0.302 -0.000 0.000) 0.302 15.420 ( -0.753 -0.000 0.000) 0.753 17.946 ( 5.086 0.000 0.000) 5.086 18.119 ( 2.430 0.000 0.000) 2.430 18.315 ( 7.754 0.000 0.000) 7.754 19.005 ( -7.482 -0.000 0.000) 7.482 27.346 ( 0.541 0.000 0.000) 0.541 27.641 ( -3.793 -0.000 0.000) 3.793 27.885 ( -0.123 -0.000 0.000) 0.123 27.945 ( 0.471 0.000 0.000) 0.471 ======================= Grid point 20 (14/84) ======================= q-point: ( 0.38 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( -7.494 7.299 0.000) 10.462 1.291 ( -18.232 14.662 0.000) 23.396 1.308 ( -11.721 -12.728 0.000) 17.302 1.498 ( 17.350 -9.475 0.000) 19.769 1.833 ( -11.443 -5.244 0.000) 12.587 1.861 ( -15.051 -11.983 0.000) 19.239 1.897 ( 7.538 -7.300 0.000) 10.493 2.342 ( 0.384 -1.622 0.000) 1.667 2.439 ( -1.795 2.612 0.000) 3.169 2.544 ( -8.575 8.705 0.000) 12.219 2.820 ( 5.317 -6.244 0.000) 8.202 2.832 ( 19.423 -8.309 0.000) 21.125 2.944 ( 7.196 6.972 0.000) 10.019 3.112 ( 3.037 -0.048 0.000) 3.037 3.247 ( -1.451 3.155 0.000) 3.473 3.318 ( -0.166 -2.554 0.000) 2.559 3.457 ( 0.446 -4.000 0.000) 4.025 3.586 ( 1.791 -0.752 0.000) 1.943 3.606 ( 7.132 -5.655 0.000) 9.102 3.797 ( -0.707 0.821 0.000) 1.083 4.082 ( -4.752 -1.409 0.000) 4.957 4.157 ( 6.449 -1.231 0.000) 6.565 4.210 ( -10.225 3.154 0.000) 10.700 4.255 ( -2.901 1.842 0.000) 3.436 4.546 ( -7.980 7.750 0.000) 11.124 4.652 ( -0.842 -0.356 0.000) 0.914 4.909 ( -3.139 7.846 0.000) 8.451 5.089 ( 1.147 0.031 0.000) 1.147 5.110 ( -0.905 0.372 0.000) 0.979 5.172 ( -7.507 -4.926 0.000) 8.979 5.551 ( -3.416 0.984 0.000) 3.555 5.613 ( -2.167 -2.273 0.000) 3.140 5.869 ( 2.056 1.675 0.000) 2.652 5.879 ( 1.582 -1.183 0.000) 1.975 6.265 ( 5.398 0.485 0.000) 5.419 6.376 ( 0.943 0.452 0.000) 1.045 7.693 ( -1.157 -0.019 0.000) 1.157 7.769 ( 2.786 -0.069 0.000) 2.787 7.807 ( -1.933 0.121 0.000) 1.937 8.016 ( -3.776 -1.999 0.000) 4.272 8.090 ( -3.435 0.001 0.000) 3.435 8.260 ( 5.769 0.400 0.000) 5.782 8.423 ( -0.113 0.014 0.000) 0.114 8.529 ( 0.262 -0.512 0.000) 0.576 8.531 ( 1.048 1.464 0.000) 1.800 8.700 ( -0.349 1.348 0.000) 1.393 8.700 ( 0.272 -2.457 0.000) 2.472 8.903 ( -3.018 0.646 0.000) 3.086 12.066 ( -0.062 1.509 0.000) 1.510 12.413 ( -3.868 -2.645 0.000) 4.686 12.757 ( -4.690 -0.219 0.000) 4.695 12.780 ( -5.483 -0.307 0.000) 5.491 13.233 ( 5.195 1.438 0.000) 5.390 13.510 ( 11.028 1.405 0.000) 11.117 14.480 ( 0.934 -1.971 0.000) 2.181 14.800 ( -4.189 1.688 0.000) 4.516 15.369 ( -0.668 0.942 0.000) 1.155 15.449 ( -0.099 -3.527 0.000) 3.528 17.969 ( 2.777 3.200 0.000) 4.237 18.131 ( 3.084 2.405 0.000) 3.911 18.453 ( 6.703 -4.026 0.000) 7.819 18.888 ( -7.797 1.782 0.000) 7.998 27.348 ( -0.346 -0.068 0.000) 0.353 27.575 ( -2.721 2.251 0.000) 3.532 27.888 ( 0.030 -0.437 0.000) 0.438 27.951 ( 0.212 -0.181 0.000) 0.279 ======================= Grid point 21 (15/84) ======================= q-point: ( 0.50 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( -12.877 7.854 0.000) 15.083 0.939 ( 4.100 -5.020 0.000) 6.481 1.370 ( -13.187 -13.438 0.000) 18.828 1.644 ( -11.708 -2.495 0.000) 11.971 1.816 ( -18.105 -13.880 0.000) 22.813 1.955 ( 12.271 -9.614 0.000) 15.589 2.126 ( 3.894 0.484 0.000) 3.924 2.304 ( -4.356 -0.845 0.000) 4.437 2.345 ( 2.935 2.334 0.000) 3.750 2.401 ( -2.658 -0.704 0.000) 2.750 2.957 ( 10.660 8.191 0.000) 13.443 2.992 ( 0.636 2.986 0.000) 3.053 2.994 ( 4.359 -7.564 0.000) 8.731 3.166 ( -1.919 3.901 0.000) 4.348 3.286 ( 6.868 -9.892 0.000) 12.042 3.358 ( 1.399 -2.325 0.000) 2.714 3.522 ( 0.509 -2.084 0.000) 2.145 3.605 ( -0.021 0.312 0.000) 0.313 3.762 ( -0.846 2.298 0.000) 2.449 3.833 ( 7.600 -8.363 0.000) 11.300 3.962 ( -7.034 5.985 0.000) 9.236 4.094 ( -4.458 -4.418 0.000) 6.276 4.156 ( -3.346 3.900 0.000) 5.139 4.266 ( 4.448 -1.825 0.000) 4.808 4.361 ( -5.169 4.304 0.000) 6.727 4.665 ( -3.088 -3.670 0.000) 4.796 4.756 ( -1.427 8.323 0.000) 8.444 5.086 ( -0.530 0.865 0.000) 1.015 5.107 ( 0.733 -0.180 0.000) 0.755 5.126 ( -2.572 0.343 0.000) 2.594 5.494 ( -4.001 -0.258 0.000) 4.009 5.623 ( -1.526 -2.369 0.000) 2.818 5.846 ( 0.412 3.183 0.000) 3.210 5.933 ( 2.112 -2.501 0.000) 3.274 6.299 ( 2.618 2.453 0.000) 3.588 6.388 ( 1.979 0.301 0.000) 2.002 7.677 ( -1.042 0.119 0.000) 1.049 7.792 ( -0.946 -0.763 0.000) 1.215 7.803 ( 2.163 0.043 0.000) 2.164 8.007 ( -3.242 -2.701 0.000) 4.220 8.049 ( -2.698 0.033 0.000) 2.698 8.327 ( 5.841 1.033 0.000) 5.931 8.420 ( -0.208 0.159 0.000) 0.261 8.511 ( -0.028 1.706 0.000) 1.706 8.547 ( 0.367 -1.352 0.000) 1.401 8.673 ( -0.012 1.812 0.000) 1.812 8.704 ( -4.353 -0.739 0.000) 4.416 8.896 ( 1.444 -1.633 0.000) 2.180 12.043 ( 0.316 1.482 0.000) 1.515 12.430 ( -1.899 -4.226 0.000) 4.633 12.710 ( -3.718 -1.112 0.000) 3.881 12.728 ( -4.000 -1.368 0.000) 4.228 13.261 ( 3.759 2.847 0.000) 4.716 13.601 ( 8.516 3.988 0.000) 9.404 14.536 ( 0.868 -3.556 0.000) 3.661 14.724 ( -2.501 2.094 0.000) 3.262 15.354 ( -0.742 -0.248 0.000) 0.783 15.507 ( 0.429 -3.425 0.000) 3.452 17.936 ( 1.153 4.524 0.000) 4.669 18.146 ( 4.881 2.399 0.000) 5.439 18.561 ( 1.608 -0.077 0.000) 1.610 18.768 ( -6.054 -0.437 0.000) 6.070 27.339 ( -0.978 0.081 0.000) 0.981 27.510 ( -1.637 2.513 0.000) 2.999 27.895 ( 0.009 -0.395 0.000) 0.395 27.957 ( 0.169 -0.307 0.000) 0.351 ======================= Grid point 22 (16/84) ======================= q-point: (-0.38 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 9.739 -5.805 0.000) 11.337 1.166 ( -9.061 -14.049 0.000) 16.718 1.422 ( 3.541 -9.610 0.000) 10.241 1.451 ( -10.219 6.648 0.000) 12.191 1.793 ( -13.221 -10.754 0.000) 17.043 1.988 ( -4.851 4.861 0.000) 6.868 2.188 ( 5.995 -2.159 0.000) 6.372 2.325 ( -1.528 -6.542 0.000) 6.718 2.393 ( -1.587 -2.403 0.000) 2.880 2.569 ( 9.648 -9.651 0.000) 13.646 2.903 ( 1.869 8.084 0.000) 8.297 2.953 ( 4.591 7.272 0.000) 8.600 3.076 ( -3.756 -0.706 0.000) 3.822 3.166 ( 5.289 -3.264 0.000) 6.215 3.326 ( -5.946 6.849 0.000) 9.069 3.441 ( 3.482 -0.499 0.000) 3.518 3.527 ( -1.764 -7.251 0.000) 7.463 3.567 ( -2.418 2.561 0.000) 3.522 3.710 ( -0.252 3.504 0.000) 3.513 3.858 ( -3.616 -1.758 0.000) 4.021 4.008 ( 5.827 1.651 0.000) 6.057 4.043 ( -2.393 5.521 0.000) 6.017 4.211 ( 2.060 -9.289 0.000) 9.515 4.312 ( 1.335 -7.329 0.000) 7.450 4.341 ( 2.196 -2.019 0.000) 2.984 4.574 ( -2.149 9.898 0.000) 10.129 4.660 ( -7.095 -0.801 0.000) 7.140 5.066 ( -0.367 1.010 0.000) 1.074 5.119 ( 0.423 -0.280 0.000) 0.507 5.156 ( 3.335 -4.070 0.000) 5.262 5.461 ( -2.693 -1.360 0.000) 3.017 5.648 ( -0.227 -2.574 0.000) 2.584 5.795 ( -0.235 3.218 0.000) 3.227 6.005 ( 1.448 -3.738 0.000) 4.009 6.269 ( 0.584 3.951 0.000) 3.994 6.408 ( 1.523 0.572 0.000) 1.627 7.663 ( -0.652 0.236 0.000) 0.693 7.804 ( -0.321 -1.690 0.000) 1.720 7.823 ( 1.190 0.402 0.000) 1.257 8.011 ( -2.138 -2.819 0.000) 3.538 8.020 ( -1.521 0.058 0.000) 1.522 8.378 ( 4.821 1.934 0.000) 5.195 8.412 ( -0.261 0.437 0.000) 0.509 8.485 ( -0.978 0.864 0.000) 1.305 8.581 ( 0.446 -2.506 0.000) 2.546 8.634 ( -4.077 1.223 0.000) 4.257 8.646 ( 0.161 1.784 0.000) 1.791 8.963 ( 1.652 -3.410 0.000) 3.789 12.034 ( 0.470 0.431 0.000) 0.638 12.481 ( -0.864 -4.885 0.000) 4.960 12.698 ( -1.822 -2.266 0.000) 2.907 12.718 ( -1.779 -2.426 0.000) 3.008 13.246 ( 1.447 3.585 0.000) 3.866 13.613 ( 4.615 5.815 0.000) 7.424 14.581 ( -0.246 -0.191 0.000) 0.311 14.700 ( -0.057 -2.681 0.000) 2.681 15.357 ( -0.429 -1.074 0.000) 1.156 15.557 ( 0.533 -2.262 0.000) 2.324 17.867 ( -0.006 5.478 0.000) 5.478 18.185 ( 7.253 3.358 0.000) 7.993 18.444 ( -7.156 7.590 0.000) 10.431 18.792 ( -0.771 -6.061 0.000) 6.110 27.322 ( -1.044 0.372 0.000) 1.109 27.454 ( -0.894 2.592 0.000) 2.741 27.900 ( -0.046 -0.252 0.000) 0.256 27.965 ( 0.171 -0.433 0.000) 0.466 ======================= Grid point 23 (17/84) ======================= q-point: (-0.25 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( -0.000 3.696 0.000) 3.696 1.056 ( 0.000 -13.591 0.000) 13.591 1.216 ( -0.000 14.089 0.000) 14.089 1.663 ( 0.000 -7.917 0.000) 7.917 1.894 ( 0.000 -16.307 0.000) 16.307 1.937 ( 0.000 -5.077 0.000) 5.077 2.243 ( 0.000 -0.968 0.000) 0.968 2.285 ( -0.000 13.412 0.000) 13.412 2.429 ( 0.000 -3.382 0.000) 3.382 2.770 ( 0.000 -6.503 0.000) 6.503 2.845 ( -0.000 8.512 0.000) 8.512 2.862 ( -0.000 0.844 0.000) 0.844 3.076 ( 0.000 -1.658 0.000) 1.658 3.136 ( -0.000 7.598 0.000) 7.598 3.249 ( 0.000 -3.421 0.000) 3.421 3.441 ( -0.000 6.012 0.000) 6.012 3.491 ( -0.000 3.890 0.000) 3.890 3.643 ( 0.000 -8.814 0.000) 8.814 3.648 ( -0.000 4.490 0.000) 4.490 3.891 ( 0.000 -3.693 0.000) 3.693 3.937 ( -0.000 6.027 0.000) 6.027 3.974 ( -0.000 1.200 0.000) 1.200 4.330 ( 0.000 -6.946 0.000) 6.946 4.363 ( -0.000 14.869 0.000) 14.869 4.383 ( 0.000 -1.625 0.000) 1.625 4.540 ( -0.000 1.475 0.000) 1.475 4.643 ( 0.000 -18.258 0.000) 18.258 5.048 ( -0.000 0.870 0.000) 0.870 5.127 ( 0.000 -0.495 0.000) 0.495 5.285 ( 0.000 -8.441 0.000) 8.441 5.466 ( 0.000 -1.534 0.000) 1.534 5.688 ( 0.000 -2.487 0.000) 2.487 5.754 ( -0.000 1.541 0.000) 1.541 6.074 ( 0.000 -3.660 0.000) 3.660 6.205 ( -0.000 4.660 0.000) 4.660 6.408 ( -0.000 0.743 0.000) 0.743 7.655 ( -0.000 0.249 0.000) 0.249 7.820 ( -0.000 1.030 0.000) 1.030 7.831 ( 0.000 -2.137 0.000) 2.137 8.009 ( 0.000 -0.019 0.000) 0.019 8.040 ( 0.000 -2.978 0.000) 2.978 8.379 ( -0.000 2.623 0.000) 2.623 8.404 ( -0.000 0.339 0.000) 0.339 8.464 ( -0.000 0.381 0.000) 0.381 8.587 ( -0.000 1.064 0.000) 1.064 8.620 ( -0.000 0.645 0.000) 0.645 8.632 ( 0.000 -2.329 0.000) 2.329 9.027 ( 0.000 -3.348 0.000) 3.348 12.039 ( 0.000 -0.561 0.000) 0.561 12.556 ( 0.000 -5.905 0.000) 5.905 12.727 ( 0.000 -2.981 0.000) 2.981 12.751 ( 0.000 -3.014 0.000) 3.014 13.198 ( -0.000 3.613 0.000) 3.613 13.552 ( -0.000 6.174 0.000) 6.174 14.549 ( -0.000 2.896 0.000) 2.896 14.783 ( 0.000 -6.654 0.000) 6.654 15.373 ( 0.000 -1.355 0.000) 1.355 15.585 ( 0.000 -0.822 0.000) 0.822 17.776 ( -0.000 6.037 0.000) 6.037 18.183 ( -0.000 13.034 0.000) 13.034 18.250 ( -0.000 1.301 0.000) 1.301 18.882 ( 0.000 -6.210 0.000) 6.210 27.305 ( -0.000 0.606 0.000) 0.606 27.408 ( -0.000 2.672 0.000) 2.672 27.902 ( 0.000 -0.128 0.000) 0.128 27.973 ( 0.000 -0.469 0.000) 0.469 ======================= Grid point 28 (18/84) ======================= q-point: ( 0.38 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( -18.378 -0.000 0.000) 18.378 1.114 ( -2.515 -0.000 0.000) 2.515 1.310 ( -11.165 -0.000 0.000) 11.165 1.326 ( -26.838 -0.000 0.000) 26.838 1.557 ( -5.600 -0.000 0.000) 5.600 1.737 ( 10.510 0.000 0.000) 10.510 2.051 ( 13.921 0.000 0.000) 13.921 2.319 ( -2.051 -0.000 0.000) 2.051 2.414 ( -4.182 -0.000 0.000) 4.182 2.508 ( -7.622 -0.000 0.000) 7.622 2.842 ( 6.032 0.000 0.000) 6.032 2.978 ( 11.811 0.000 0.000) 11.811 3.137 ( 1.556 0.000 0.000) 1.556 3.137 ( 6.882 0.000 0.000) 6.882 3.214 ( -5.781 -0.000 0.000) 5.781 3.312 ( 3.179 0.000 0.000) 3.179 3.487 ( 8.696 0.000 0.000) 8.696 3.616 ( 2.479 0.000 0.000) 2.479 3.620 ( 3.103 0.000 0.000) 3.103 3.792 ( -0.937 -0.000 0.000) 0.937 4.000 ( -5.077 -0.000 0.000) 5.077 4.117 ( -7.669 -0.000 0.000) 7.669 4.219 ( 4.194 0.000 0.000) 4.194 4.237 ( -2.000 -0.000 0.000) 2.000 4.469 ( -10.852 -0.000 0.000) 10.852 4.621 ( -2.287 -0.000 0.000) 2.287 4.958 ( -5.499 -0.000 0.000) 5.499 5.035 ( -0.377 -0.000 0.000) 0.377 5.102 ( -0.695 -0.000 0.000) 0.695 5.104 ( 0.982 0.000 0.000) 0.982 5.484 ( -5.720 -0.000 0.000) 5.720 5.578 ( -1.613 -0.000 0.000) 1.613 5.879 ( 0.668 0.000 0.000) 0.668 5.929 ( 3.156 0.000 0.000) 3.156 6.341 ( 4.792 0.000 0.000) 4.792 6.391 ( 0.806 0.000 0.000) 0.806 7.679 ( -0.894 -0.000 0.000) 0.894 7.785 ( -1.467 -0.000 0.000) 1.467 7.802 ( 2.172 0.000 0.000) 2.172 7.957 ( -2.624 -0.000 0.000) 2.624 8.049 ( -2.650 -0.000 0.000) 2.650 8.343 ( 6.277 0.000 0.000) 6.277 8.421 ( -0.177 -0.000 0.000) 0.177 8.528 ( 0.185 0.000 0.000) 0.185 8.562 ( 1.159 0.000 0.000) 1.159 8.658 ( -3.273 -0.000 0.000) 3.273 8.705 ( -0.316 -0.000 0.000) 0.316 8.881 ( -0.862 -0.000 0.000) 0.862 12.079 ( 0.059 0.000 0.000) 0.059 12.353 ( -1.769 -0.000 0.000) 1.769 12.692 ( -4.270 -0.000 0.000) 4.270 12.702 ( -5.181 -0.000 0.000) 5.181 13.322 ( 5.238 0.000 0.000) 5.238 13.661 ( 9.363 0.000 0.000) 9.363 14.475 ( 0.646 0.000 0.000) 0.646 14.763 ( -3.118 -0.000 0.000) 3.118 15.393 ( 0.415 0.000 0.000) 0.415 15.399 ( -0.712 -0.000 0.000) 0.712 18.016 ( 0.666 0.000 0.000) 0.666 18.175 ( 1.583 0.000 0.000) 1.583 18.514 ( 6.452 0.000 0.000) 6.452 18.806 ( -6.690 -0.000 0.000) 6.690 27.341 ( -0.652 -0.000 0.000) 0.652 27.554 ( -2.479 -0.000 0.000) 2.479 27.888 ( 0.280 0.000 0.000) 0.280 27.951 ( 0.084 0.000 0.000) 0.084 ======================= Grid point 29 (19/84) ======================= q-point: ( 0.50 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( -11.987 -5.680 0.000) 13.265 0.904 ( -7.513 4.857 0.000) 8.946 1.140 ( -1.388 -6.668 0.000) 6.811 1.356 ( -13.349 -14.720 0.000) 19.872 1.466 ( -7.816 -2.430 0.000) 8.185 1.961 ( 9.406 -8.019 0.000) 12.360 2.206 ( 5.065 1.353 0.000) 5.242 2.275 ( -2.288 1.858 0.000) 2.948 2.364 ( -2.320 0.123 0.000) 2.323 2.400 ( -0.173 1.780 0.000) 1.788 2.949 ( 3.661 -3.757 0.000) 5.245 3.057 ( 1.288 4.545 0.000) 4.724 3.138 ( -2.920 -0.816 0.000) 3.031 3.138 ( 1.671 -0.210 0.000) 1.684 3.240 ( 2.605 -5.638 0.000) 6.211 3.381 ( 6.337 -0.324 0.000) 6.346 3.553 ( 2.548 2.953 0.000) 3.901 3.630 ( 1.023 1.489 0.000) 1.806 3.712 ( -2.308 -6.717 0.000) 7.103 3.775 ( -0.617 0.823 0.000) 1.029 3.993 ( 1.579 -3.622 0.000) 3.951 4.008 ( -2.433 3.331 0.000) 4.124 4.184 ( -1.201 3.469 0.000) 3.671 4.281 ( 2.022 -1.910 0.000) 2.781 4.326 ( -7.283 1.307 0.000) 7.400 4.597 ( -2.297 -0.466 0.000) 2.344 4.849 ( -0.968 5.776 0.000) 5.857 5.076 ( -0.756 -3.480 0.000) 3.562 5.091 ( -0.360 0.500 0.000) 0.616 5.115 ( 0.540 -0.036 0.000) 0.542 5.424 ( -3.847 -0.830 0.000) 3.936 5.570 ( -1.300 -1.816 0.000) 2.234 5.878 ( 0.137 1.038 0.000) 1.047 5.955 ( 1.880 0.758 0.000) 2.028 6.366 ( 1.530 2.382 0.000) 2.830 6.412 ( 1.542 -0.560 0.000) 1.640 7.669 ( -0.535 0.116 0.000) 0.547 7.773 ( -0.625 -0.378 0.000) 0.730 7.825 ( 1.160 -0.054 0.000) 1.161 7.942 ( -1.524 -1.413 0.000) 2.079 8.021 ( -1.461 0.036 0.000) 1.462 8.416 ( 1.913 0.505 0.000) 1.979 8.425 ( 4.088 0.372 0.000) 4.105 8.535 ( 0.117 -0.632 0.000) 0.642 8.541 ( -1.013 2.662 0.000) 2.848 8.627 ( -3.888 -1.926 0.000) 4.339 8.694 ( -0.099 1.042 0.000) 1.047 8.887 ( 0.552 -1.179 0.000) 1.302 12.069 ( 0.150 1.317 0.000) 1.326 12.361 ( -0.447 -2.608 0.000) 2.646 12.650 ( -2.730 -0.769 0.000) 2.836 12.658 ( -2.738 -1.292 0.000) 3.028 13.356 ( 2.933 2.741 0.000) 4.014 13.743 ( 5.197 2.242 0.000) 5.660 14.499 ( 0.399 -2.238 0.000) 2.273 14.722 ( -1.539 1.215 0.000) 1.960 15.357 ( -0.262 1.569 0.000) 1.590 15.453 ( 0.216 -4.091 0.000) 4.096 17.999 ( 0.016 2.560 0.000) 2.560 18.197 ( 1.592 -0.652 0.000) 1.721 18.599 ( 4.065 -0.825 0.000) 4.148 18.706 ( -5.190 2.403 0.000) 5.719 27.331 ( -0.556 0.201 0.000) 0.591 27.518 ( -1.214 1.286 0.000) 1.769 27.893 ( 0.155 -0.162 0.000) 0.224 27.954 ( 0.036 -0.231 0.000) 0.234 ======================= Grid point 30 (20/84) ======================= q-point: (-0.38 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 0.000 -11.396 0.000) 11.396 0.909 ( 0.000 -6.106 0.000) 6.106 1.334 ( 0.000 -13.349 0.000) 13.349 1.433 ( -0.000 0.212 0.000) 0.212 1.433 ( 0.000 -13.677 0.000) 13.677 2.101 ( -0.000 10.443 0.000) 10.443 2.178 ( 0.000 -11.133 0.000) 11.133 2.226 ( -0.000 1.574 0.000) 1.574 2.356 ( 0.000 -1.051 0.000) 1.051 2.499 ( 0.000 -8.288 0.000) 8.288 2.972 ( -0.000 5.671 0.000) 5.671 3.006 ( 0.000 -2.270 0.000) 2.270 3.147 ( -0.000 4.718 0.000) 4.718 3.156 ( 0.000 -3.838 0.000) 3.838 3.353 ( 0.000 -4.917 0.000) 4.917 3.440 ( -0.000 5.798 0.000) 5.798 3.471 ( 0.000 -0.259 0.000) 0.259 3.599 ( -0.000 3.102 0.000) 3.102 3.750 ( -0.000 1.983 0.000) 1.983 3.754 ( 0.000 -4.816 0.000) 4.816 4.040 ( 0.000 -7.337 0.000) 7.337 4.106 ( 0.000 -6.886 0.000) 6.886 4.109 ( -0.000 5.008 0.000) 5.008 4.239 ( -0.000 2.823 0.000) 2.823 4.325 ( 0.000 -2.017 0.000) 2.017 4.574 ( -0.000 0.580 0.000) 0.580 4.750 ( -0.000 7.617 0.000) 7.617 5.078 ( -0.000 0.876 0.000) 0.876 5.119 ( 0.000 -0.089 0.000) 0.089 5.121 ( 0.000 -3.198 0.000) 3.198 5.415 ( 0.000 -1.491 0.000) 1.491 5.600 ( 0.000 -3.013 0.000) 3.013 5.847 ( -0.000 3.139 0.000) 3.139 5.971 ( 0.000 -1.670 0.000) 1.670 6.330 ( -0.000 3.403 0.000) 3.403 6.426 ( -0.000 0.212 0.000) 0.212 7.662 ( -0.000 0.227 0.000) 0.227 7.781 ( 0.000 -1.059 0.000) 1.059 7.834 ( -0.000 0.030 0.000) 0.030 7.958 ( 0.000 -2.205 0.000) 2.205 8.011 ( -0.000 0.082 0.000) 0.082 8.415 ( -0.000 0.297 0.000) 0.297 8.460 ( -0.000 2.352 0.000) 2.352 8.484 ( -0.000 1.264 0.000) 1.264 8.552 ( 0.000 -1.604 0.000) 1.604 8.612 ( 0.000 -0.112 0.000) 0.112 8.673 ( -0.000 1.594 0.000) 1.594 8.924 ( 0.000 -2.856 0.000) 2.856 12.050 ( -0.000 1.214 0.000) 1.214 12.409 ( 0.000 -3.916 0.000) 3.916 12.651 ( 0.000 -1.843 0.000) 1.843 12.667 ( 0.000 -2.258 0.000) 2.258 13.321 ( -0.000 4.176 0.000) 4.176 13.726 ( -0.000 4.564 0.000) 4.564 14.547 ( 0.000 -3.419 0.000) 3.419 14.691 ( -0.000 1.221 0.000) 1.221 15.344 ( 0.000 -0.099 0.000) 0.099 15.515 ( 0.000 -3.667 0.000) 3.667 17.945 ( -0.000 4.478 0.000) 4.478 18.233 ( 0.000 -1.742 0.000) 1.742 18.541 ( -0.000 9.452 0.000) 9.452 18.703 ( 0.000 -4.948 0.000) 4.948 27.322 ( -0.000 0.452 0.000) 0.452 27.485 ( -0.000 2.124 0.000) 2.124 27.896 ( 0.000 -0.212 0.000) 0.212 27.959 ( 0.000 -0.414 0.000) 0.414 ======================= Grid point 38 (21/84) ======================= q-point: (-0.50 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( -0.000 -0.000 0.000) 0.000 0.865 ( 0.000 0.000 0.000) 0.000 1.039 ( 0.000 0.000 0.000) 0.000 1.180 ( 0.000 0.000 0.000) 0.000 1.393 ( 0.000 0.000 0.000) 0.000 1.964 ( 0.000 0.000 0.000) 0.000 2.264 ( 0.000 0.000 0.000) 0.000 2.277 ( 0.000 0.000 0.000) 0.000 2.348 ( 0.000 0.000 0.000) 0.000 2.400 ( 0.000 0.000 0.000) 0.000 2.968 ( 0.000 0.000 0.000) 0.000 3.067 ( -0.000 -0.000 0.000) 0.000 3.122 ( 0.000 0.000 0.000) 0.000 3.153 ( 0.000 0.000 0.000) 0.000 3.187 ( -0.000 -0.000 0.000) 0.000 3.432 ( 0.000 0.000 0.000) 0.000 3.590 ( 0.000 0.000 0.000) 0.000 3.652 ( 0.000 0.000 0.000) 0.000 3.659 ( 0.000 0.000 0.000) 0.000 3.776 ( 0.000 0.000 0.000) 0.000 3.985 ( 0.000 0.000 0.000) 0.000 4.029 ( 0.000 0.000 0.000) 0.000 4.210 ( 0.000 0.000 0.000) 0.000 4.254 ( 0.000 0.000 0.000) 0.000 4.273 ( 0.000 0.000 0.000) 0.000 4.580 ( 0.000 0.000 0.000) 0.000 4.894 ( 0.000 0.000 0.000) 0.000 5.034 ( 0.000 0.000 0.000) 0.000 5.092 ( 0.000 0.000 0.000) 0.000 5.118 ( 0.000 0.000 0.000) 0.000 5.391 ( 0.000 0.000 0.000) 0.000 5.545 ( 0.000 0.000 0.000) 0.000 5.888 ( 0.000 0.000 0.000) 0.000 5.976 ( 0.000 0.000 0.000) 0.000 6.403 ( 0.000 0.000 0.000) 0.000 6.410 ( 0.000 0.000 0.000) 0.000 7.666 ( 0.000 0.000 0.000) 0.000 7.766 ( 0.000 0.000 0.000) 0.000 7.832 ( 0.000 0.000 0.000) 0.000 7.922 ( 0.000 0.000 0.000) 0.000 8.012 ( 0.000 0.000 0.000) 0.000 8.418 ( 0.000 0.000 0.000) 0.000 8.499 ( 0.000 0.000 0.000) 0.000 8.531 ( 0.000 0.000 0.000) 0.000 8.534 ( -0.000 -0.000 0.000) 0.000 8.578 ( 0.000 0.000 0.000) 0.000 8.701 ( 0.000 0.000 0.000) 0.000 8.881 ( 0.000 0.000 0.000) 0.000 12.081 ( 0.000 0.000 0.000) 0.000 12.339 ( 0.000 0.000 0.000) 0.000 12.623 ( 0.000 0.000 0.000) 0.000 12.630 ( 0.000 0.000 0.000) 0.000 13.399 ( 0.000 0.000 0.000) 0.000 13.796 ( 0.000 0.000 0.000) 0.000 14.484 ( 0.000 0.000 0.000) 0.000 14.721 ( 0.000 0.000 0.000) 0.000 15.388 ( 0.000 0.000 0.000) 0.000 15.401 ( 0.000 0.000 0.000) 0.000 18.017 ( 0.000 0.000 0.000) 0.000 18.197 ( 0.000 0.000 0.000) 0.000 18.622 ( 0.000 0.000 0.000) 0.000 18.693 ( 0.000 0.000 0.000) 0.000 27.329 ( 0.000 0.000 0.000) 0.000 27.520 ( 0.000 0.000 0.000) 0.000 27.893 ( 0.000 0.000 0.000) 0.000 27.952 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 67 (22/84) ======================= q-point: ( 0.00 0.00 0.17) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.397 ( 0.000 0.000 21.517) 21.517 0.482 ( 0.000 0.000 25.416) 25.416 1.022 ( 0.000 0.000 52.516) 52.516 1.595 ( 0.000 0.000 10.207) 10.207 1.846 ( 0.000 0.000 -13.190) 13.190 2.007 ( 0.000 0.000 -9.583) 9.583 2.408 ( 0.000 0.000 13.408) 13.408 2.499 ( 0.000 0.000 8.101) 8.101 2.500 ( 0.000 0.000 -5.877) 5.877 2.784 ( 0.000 0.000 5.811) 5.811 2.866 ( 0.000 0.000 -0.736) 0.736 2.890 ( 0.000 0.000 -2.373) 2.373 2.921 ( 0.000 0.000 -2.401) 2.401 2.930 ( 0.000 0.000 1.048) 1.048 3.047 ( 0.000 0.000 -1.335) 1.335 3.194 ( 0.000 0.000 6.866) 6.866 3.487 ( 0.000 0.000 -8.224) 8.224 3.507 ( 0.000 0.000 1.872) 1.872 3.541 ( 0.000 0.000 -1.176) 1.176 3.729 ( 0.000 0.000 4.299) 4.299 3.927 ( 0.000 0.000 0.293) 0.293 4.019 ( 0.000 0.000 -1.100) 1.100 4.415 ( 0.000 0.000 1.543) 1.543 4.600 ( 0.000 0.000 -1.436) 1.436 4.603 ( 0.000 0.000 -5.905) 5.905 4.675 ( 0.000 0.000 -1.760) 1.760 4.793 ( 0.000 0.000 5.536) 5.536 4.907 ( 0.000 0.000 0.764) 0.764 5.075 ( 0.000 0.000 2.355) 2.355 5.505 ( 0.000 0.000 1.553) 1.553 5.740 ( 0.000 0.000 -2.272) 2.272 5.787 ( 0.000 0.000 -4.009) 4.009 5.808 ( 0.000 0.000 0.208) 0.208 5.981 ( 0.000 0.000 1.583) 1.583 6.363 ( 0.000 0.000 -2.050) 2.050 6.364 ( 0.000 0.000 -7.000) 7.000 7.655 ( 0.000 0.000 0.856) 0.856 7.743 ( 0.000 0.000 -0.565) 0.565 7.941 ( 0.000 0.000 1.586) 1.586 8.041 ( 0.000 0.000 2.297) 2.297 8.144 ( 0.000 0.000 -1.647) 1.647 8.281 ( 0.000 0.000 -1.697) 1.697 8.395 ( 0.000 0.000 -1.133) 1.133 8.489 ( 0.000 0.000 -2.248) 2.248 8.584 ( 0.000 0.000 1.357) 1.357 8.693 ( 0.000 0.000 -2.466) 2.466 8.783 ( 0.000 0.000 2.011) 2.011 9.086 ( 0.000 0.000 -4.740) 4.740 12.132 ( 0.000 0.000 4.949) 4.949 12.709 ( 0.000 0.000 -1.902) 1.902 12.858 ( 0.000 0.000 0.049) 0.049 12.862 ( 0.000 0.000 -0.024) 0.024 12.904 ( 0.000 0.000 -0.029) 0.029 13.205 ( 0.000 0.000 -10.625) 10.625 15.169 ( 0.000 0.000 7.322) 7.322 15.430 ( 0.000 0.000 -0.966) 0.966 15.522 ( 0.000 0.000 12.277) 12.277 16.876 ( 0.000 0.000 -8.664) 8.664 17.613 ( 0.000 0.000 0.000) 0.000 17.620 ( 0.000 0.000 -0.120) 0.120 18.049 ( 0.000 0.000 0.177) 0.177 18.071 ( 0.000 0.000 -0.168) 0.168 27.291 ( 0.000 0.000 0.086) 0.086 27.302 ( 0.000 0.000 -0.092) 0.092 27.900 ( 0.000 0.000 0.003) 0.003 27.901 ( 0.000 0.000 -0.012) 0.012 ======================= Grid point 68 (23/84) ======================= q-point: ( 0.12 0.00 0.17) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( 11.195 -13.032 16.289) 23.675 0.753 ( 8.619 -20.323 14.634) 26.485 1.274 ( 17.696 -13.984 36.988) 43.322 1.559 ( 0.503 3.601 10.231) 10.858 1.950 ( 0.804 -8.397 -12.556) 15.127 2.061 ( 1.979 -4.009 -10.197) 11.134 2.253 ( -4.098 5.023 10.410) 12.264 2.347 ( -12.093 8.838 0.341) 14.983 2.501 ( -3.001 -2.087 2.993) 4.724 2.659 ( -4.479 -2.334 8.533) 9.916 2.789 ( 3.548 3.525 0.581) 5.035 2.913 ( 1.533 2.388 -2.236) 3.613 3.000 ( -4.920 -1.656 -4.340) 6.766 3.022 ( -2.922 -6.379 -1.467) 7.168 3.130 ( 0.871 -1.338 -0.193) 1.608 3.238 ( 1.854 -2.670 5.479) 6.371 3.499 ( 4.859 -0.252 -4.423) 6.576 3.546 ( 0.812 -0.153 -0.899) 1.221 3.621 ( 3.814 -7.157 -1.471) 8.243 3.773 ( 1.241 -3.103 3.467) 4.816 3.874 ( -6.539 0.124 0.821) 6.591 4.042 ( 4.273 2.179 -1.838) 5.137 4.408 ( -1.370 0.334 1.089) 1.782 4.498 ( 3.265 11.355 -2.456) 12.067 4.570 ( -1.384 2.709 -0.834) 3.154 4.616 ( 4.159 9.672 5.279) 11.778 4.820 ( 1.357 -3.822 -10.118) 10.901 5.011 ( 0.646 -2.617 -1.652) 3.162 5.062 ( -0.532 -0.469 0.845) 1.103 5.512 ( 0.938 0.250 1.309) 1.630 5.726 ( -1.280 0.609 -1.955) 2.415 5.771 ( 0.540 1.448 0.323) 1.579 5.862 ( 0.109 -2.820 -0.816) 2.938 5.973 ( -5.114 -0.885 -1.789) 5.490 6.169 ( -6.884 4.830 4.326) 9.457 6.382 ( -2.518 -1.546 -0.577) 3.010 7.662 ( 0.889 -0.121 0.972) 1.323 7.765 ( 1.347 -0.183 0.192) 1.372 7.929 ( -0.665 0.665 1.134) 1.473 8.047 ( 1.436 0.638 1.588) 2.234 8.128 ( -1.373 0.419 -2.263) 2.680 8.282 ( -0.822 -0.281 -1.135) 1.430 8.384 ( 0.063 0.678 -1.152) 1.338 8.458 ( 0.415 2.947 -1.911) 3.537 8.589 ( 1.254 0.397 1.149) 1.746 8.628 ( -4.251 -0.293 4.279) 6.039 8.735 ( -2.324 0.828 1.380) 2.827 9.065 ( -2.155 0.805 -4.827) 5.347 12.103 ( -0.973 1.171 3.581) 3.892 12.701 ( -5.720 -0.654 -3.869) 6.937 12.848 ( 0.291 2.095 -0.129) 2.119 12.883 ( 1.842 3.582 -0.619) 4.075 12.938 ( 5.346 -4.216 -5.416) 8.699 13.201 ( -3.794 -3.063 -9.284) 10.487 15.071 ( -8.915 12.525 15.217) 21.631 15.237 ( -17.660 14.801 24.838) 33.881 15.475 ( -3.846 1.980 8.629) 9.652 15.598 ( -16.975 0.714 15.371) 22.911 17.687 ( 6.184 -1.744 0.762) 6.470 17.843 ( 15.156 11.008 -0.962) 18.757 18.125 ( 3.324 -4.439 0.549) 5.573 18.793 ( 14.543 -14.297 -25.340) 32.527 27.304 ( 1.229 -0.549 0.213) 1.363 27.422 ( 12.528 5.036 -5.150) 14.451 27.900 ( -0.011 -0.150 -0.088) 0.174 27.933 ( -0.703 -2.610 -1.948) 3.332 ======================= Grid point 69 (24/84) ======================= q-point: ( 0.25 0.00 0.17) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 3.788 -1.833 13.954) 14.575 1.151 ( 10.862 -16.575 10.639) 22.492 1.421 ( 3.005 -0.805 1.606) 3.501 1.849 ( -14.096 10.491 4.536) 18.147 1.906 ( 19.781 -14.619 18.919) 31.031 2.076 ( -3.927 -4.393 -2.580) 6.432 2.131 ( 2.309 -1.988 -1.207) 3.277 2.360 ( 0.888 -3.823 -6.096) 7.250 2.503 ( -2.019 -1.435 1.148) 2.730 2.636 ( -0.829 -2.950 4.194) 5.194 2.805 ( -1.116 0.647 -0.545) 1.401 2.834 ( -4.147 4.479 -1.178) 6.217 2.971 ( -1.595 -3.935 8.495) 9.497 3.066 ( -6.313 -7.004 -4.929) 10.640 3.147 ( 2.337 -0.682 1.629) 2.930 3.251 ( 0.585 -0.014 4.953) 4.988 3.549 ( 1.814 1.543 -0.613) 2.459 3.624 ( 2.205 -6.109 -4.234) 7.753 3.740 ( 1.435 -0.016 3.267) 3.568 3.785 ( -4.922 -3.288 2.218) 6.321 3.846 ( 2.941 -2.389 -0.460) 3.816 4.074 ( 4.557 -0.282 -0.014) 4.566 4.336 ( 0.259 7.694 -1.649) 7.873 4.399 ( 0.351 5.120 1.764) 5.427 4.501 ( -2.693 3.245 0.261) 4.225 4.542 ( 3.215 6.616 1.705) 7.551 4.880 ( 1.465 -0.808 -8.706) 8.865 5.009 ( 1.036 0.893 -3.351) 3.620 5.052 ( -3.107 0.495 -2.222) 3.851 5.515 ( 0.858 0.886 0.961) 1.564 5.657 ( -5.870 6.534 2.710) 9.192 5.732 ( -0.486 5.703 1.086) 5.826 5.793 ( -2.493 0.680 2.658) 3.707 5.944 ( -3.871 -4.362 -6.671) 8.861 6.147 ( 1.601 -1.969 3.925) 4.674 6.367 ( -1.667 -0.307 -0.475) 1.760 7.681 ( 1.598 -0.164 1.245) 2.032 7.773 ( -0.424 -0.353 1.160) 1.285 7.901 ( -1.575 1.187 0.797) 2.127 8.052 ( 1.513 1.296 -1.710) 2.626 8.118 ( 0.274 -0.515 -0.849) 1.030 8.260 ( -2.401 0.013 0.340) 2.425 8.394 ( 0.862 -0.675 -1.963) 2.248 8.440 ( 1.361 1.136 -3.233) 3.687 8.608 ( -2.188 -1.841 3.247) 4.327 8.613 ( 2.259 -0.440 0.889) 2.467 8.692 ( -0.771 2.010 0.403) 2.190 9.007 ( -3.803 1.550 -4.882) 6.379 12.076 ( -0.688 1.197 2.256) 2.645 12.617 ( -4.803 1.006 -3.737) 6.168 12.815 ( 0.031 2.230 -0.075) 2.232 12.844 ( 1.284 3.882 -0.382) 4.106 13.067 ( 4.826 -3.095 -8.067) 9.897 13.201 ( -4.648 -4.329 -7.301) 9.677 14.741 ( -6.924 5.928 20.228) 22.187 15.022 ( -5.702 5.327 8.481) 11.524 15.433 ( -1.285 0.251 3.381) 3.625 15.553 ( -2.707 -2.558 3.308) 4.981 17.783 ( 5.200 -0.131 1.107) 5.318 17.873 ( 5.074 2.629 -0.335) 5.724 18.290 ( 6.920 -7.420 2.075) 10.356 18.951 ( 1.839 0.564 -10.614) 10.787 27.334 ( 1.542 -0.769 0.457) 1.783 27.462 ( 5.800 4.418 -2.365) 7.665 27.903 ( 0.035 -0.243 -0.038) 0.248 27.948 ( -0.747 -1.019 -1.406) 1.890 ======================= Grid point 70 (25/84) ======================= q-point: ( 0.38 0.00 0.17) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( -0.694 4.787 13.343) 14.192 1.357 ( -16.729 13.307 2.632) 21.537 1.548 ( 13.733 -13.380 4.669) 19.734 1.695 ( 9.813 -9.868 2.638) 14.165 2.051 ( -3.884 -1.167 -3.096) 5.102 2.173 ( 0.343 -0.379 4.506) 4.535 2.303 ( 1.915 3.629 -1.188) 4.271 2.375 ( 3.573 -3.326 4.330) 6.526 2.474 ( -2.366 -0.543 2.740) 3.661 2.609 ( -3.640 -1.044 3.353) 5.058 2.691 ( -4.038 3.455 2.953) 6.079 2.837 ( 1.646 -1.450 0.573) 2.267 3.035 ( -0.102 -1.713 2.632) 3.142 3.110 ( -2.186 -4.961 -2.903) 6.150 3.252 ( 2.294 -9.897 5.123) 11.378 3.312 ( 5.186 -4.645 3.828) 7.945 3.512 ( -1.598 2.851 -3.055) 4.474 3.692 ( -1.723 -1.827 5.568) 6.109 3.728 ( -0.739 -1.198 0.667) 1.558 3.802 ( 0.570 0.312 4.722) 4.767 3.952 ( 6.779 -3.321 -6.069) 9.686 4.187 ( 2.357 -6.208 -0.231) 6.644 4.224 ( -1.281 6.026 0.775) 6.209 4.323 ( -1.401 3.548 1.215) 4.003 4.398 ( -2.345 4.644 2.168) 5.636 4.499 ( 2.385 4.136 0.318) 4.785 4.877 ( 0.135 1.627 -6.970) 7.159 4.971 ( -3.877 3.095 -7.408) 8.915 5.049 ( 2.049 -3.103 -1.080) 3.872 5.390 ( -7.015 11.430 5.192) 14.381 5.526 ( 0.558 0.257 0.876) 1.070 5.663 ( -1.152 2.651 -1.542) 3.276 5.795 ( 0.419 -0.585 1.427) 1.598 5.948 ( -2.167 -1.496 -4.560) 5.266 6.204 ( 1.792 -1.865 2.876) 3.868 6.349 ( -1.187 0.162 -0.611) 1.345 7.706 ( 1.663 -0.052 1.433) 2.196 7.769 ( -0.998 -0.429 1.182) 1.605 7.860 ( -1.591 0.958 0.638) 1.964 8.052 ( 0.896 0.734 -4.145) 4.304 8.144 ( 2.070 -0.526 0.666) 2.237 8.224 ( -2.907 -0.006 0.956) 3.060 8.411 ( 0.424 -0.427 -1.052) 1.213 8.449 ( 1.135 0.251 -3.616) 3.798 8.598 ( -2.845 -1.291 2.104) 3.766 8.651 ( 1.308 1.062 0.754) 1.846 8.689 ( 3.956 -1.068 -0.964) 4.210 8.922 ( -4.632 2.057 -4.582) 6.833 12.048 ( -0.657 1.057 2.309) 2.623 12.563 ( -2.190 0.058 -3.786) 4.374 12.787 ( -0.063 1.346 -0.124) 1.353 12.808 ( 0.831 2.455 -0.046) 2.592 13.154 ( 4.180 -0.437 -7.333) 8.452 13.204 ( -4.294 -3.811 -6.696) 8.821 14.657 ( -1.196 0.106 10.292) 10.362 14.878 ( -3.984 4.579 6.445) 8.853 15.421 ( -0.507 -0.041 2.888) 2.933 15.560 ( -1.024 -1.445 1.513) 2.330 17.831 ( 2.529 0.345 0.915) 2.712 17.896 ( 1.593 0.264 -0.253) 1.635 18.490 ( 6.222 -6.117 2.261) 9.013 18.917 ( -1.462 2.808 -4.695) 5.663 27.362 ( 0.974 -0.565 0.561) 1.258 27.463 ( 2.271 2.263 -1.142) 3.403 27.908 ( 0.056 -0.200 0.021) 0.209 27.950 ( -0.420 -0.341 -0.872) 1.026 ======================= Grid point 71 (26/84) ======================= q-point: (-0.50 0.00 0.17) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 0.000 -0.000 8.422) 8.422 0.999 ( -0.000 0.000 11.533) 11.533 1.870 ( 0.000 -0.000 0.196) 0.196 1.909 ( 0.000 0.000 0.128) 0.128 1.918 ( -0.000 -0.000 -7.349) 7.349 2.186 ( -0.000 -0.000 8.799) 8.799 2.187 ( 0.000 0.000 -1.037) 1.037 2.399 ( -0.000 0.000 4.147) 4.147 2.443 ( 0.000 -0.000 -0.600) 0.600 2.587 ( 0.000 -0.000 -2.169) 2.169 2.699 ( 0.000 -0.000 17.457) 17.457 2.857 ( -0.000 -0.000 1.119) 1.119 3.042 ( 0.000 -0.000 -0.222) 0.222 3.122 ( 0.000 -0.000 -5.436) 5.436 3.349 ( 0.000 -0.000 1.970) 1.970 3.425 ( 0.000 -0.000 1.417) 1.417 3.519 ( 0.000 -0.000 2.764) 2.764 3.683 ( 0.000 -0.000 1.204) 1.204 3.712 ( 0.000 0.000 6.541) 6.541 3.799 ( 0.000 -0.000 5.471) 5.471 4.063 ( 0.000 -0.000 -3.559) 3.559 4.122 ( 0.000 -0.000 -4.964) 4.964 4.258 ( 0.000 -0.000 4.828) 4.828 4.290 ( 0.000 -0.000 -0.354) 0.354 4.345 ( 0.000 -0.000 3.344) 3.344 4.487 ( -0.000 -0.000 -1.438) 1.438 4.863 ( 0.000 0.000 -7.065) 7.065 4.901 ( -0.000 -0.000 -9.328) 9.328 5.136 ( 0.000 -0.000 3.122) 3.122 5.196 ( 0.000 -0.000 2.674) 2.674 5.532 ( 0.000 -0.000 0.439) 0.439 5.630 ( 0.000 -0.000 -1.613) 1.613 5.804 ( 0.000 -0.000 1.223) 1.223 5.942 ( 0.000 -0.000 -4.010) 4.010 6.234 ( 0.000 -0.000 2.691) 2.691 6.337 ( 0.000 -0.000 -0.725) 0.725 7.719 ( 0.000 -0.000 1.429) 1.429 7.764 ( 0.000 -0.000 1.285) 1.285 7.840 ( 0.000 -0.000 0.518) 0.518 8.053 ( 0.000 -0.000 -4.725) 4.725 8.178 ( -0.000 -0.000 -0.038) 0.038 8.190 ( 0.000 -0.000 2.172) 2.172 8.418 ( 0.000 -0.000 -0.678) 0.678 8.455 ( 0.000 -0.000 -3.308) 3.308 8.585 ( 0.000 -0.000 0.841) 0.841 8.650 ( 0.000 0.000 2.162) 2.162 8.753 ( 0.000 -0.000 -2.648) 2.648 8.851 ( -0.000 0.000 -4.125) 4.125 12.035 ( 0.000 -0.000 2.451) 2.451 12.550 ( 0.000 -0.000 -3.782) 3.782 12.775 ( 0.000 0.000 -0.132) 0.132 12.795 ( 0.000 -0.000 0.142) 0.142 13.191 ( -0.000 -0.000 -4.128) 4.128 13.199 ( 0.000 0.000 -9.364) 9.364 14.660 ( 0.000 -0.000 6.395) 6.395 14.807 ( -0.000 0.000 6.838) 6.838 15.418 ( 0.000 -0.000 2.847) 2.847 15.565 ( 0.000 -0.000 1.062) 1.062 17.844 ( 0.000 -0.000 0.849) 0.849 17.905 ( -0.000 -0.000 -0.234) 0.234 18.592 ( 0.000 -0.000 1.774) 1.774 18.873 ( 0.000 -0.000 -2.777) 2.777 27.374 ( 0.000 -0.000 0.566) 0.566 27.460 ( -0.000 -0.000 -0.823) 0.823 27.910 ( 0.000 -0.000 0.045) 0.045 27.950 ( 0.000 -0.000 -0.703) 0.703 ======================= Grid point 77 (27/84) ======================= q-point: ( 0.12 0.12 0.17) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 17.317 0.000 12.502) 21.358 0.862 ( 18.461 0.000 14.372) 23.395 1.478 ( 16.457 0.000 18.457) 24.729 1.637 ( 14.333 0.000 18.728) 23.583 1.937 ( 4.604 0.000 -11.894) 12.754 1.955 ( -15.262 -0.000 -4.029) 15.785 2.142 ( -5.869 -0.000 1.459) 6.048 2.295 ( -11.028 -0.000 8.604) 13.988 2.411 ( -5.499 -0.000 -3.491) 6.513 2.601 ( 3.514 0.000 5.907) 6.873 2.672 ( -14.283 -0.000 1.926) 14.412 2.945 ( -2.700 -0.000 -6.983) 7.487 2.948 ( 1.326 0.000 -2.250) 2.612 3.060 ( -0.123 -0.000 0.564) 0.577 3.211 ( 8.043 0.000 4.846) 9.390 3.227 ( 2.754 0.000 7.113) 7.627 3.486 ( -1.124 -0.000 2.118) 2.398 3.549 ( 0.249 0.000 -0.173) 0.303 3.708 ( 8.057 0.000 -4.085) 9.033 3.749 ( -3.840 -0.000 -0.378) 3.859 3.788 ( 0.604 0.000 4.689) 4.728 4.093 ( 0.897 0.000 -2.691) 2.836 4.400 ( -0.602 -0.000 1.820) 1.917 4.539 ( -4.382 -0.000 -1.539) 4.644 4.694 ( 2.996 0.000 -0.279) 3.009 4.713 ( -1.133 -0.000 -10.316) 10.378 4.823 ( 3.423 0.000 -1.525) 3.747 4.973 ( 2.145 0.000 -4.938) 5.384 5.074 ( -0.052 -0.000 0.901) 0.903 5.535 ( 1.778 0.000 0.723) 1.919 5.708 ( -2.148 -0.000 -1.628) 2.695 5.749 ( -7.396 -0.000 -2.842) 7.923 5.815 ( 0.490 0.000 0.055) 0.493 5.887 ( -6.191 -0.000 6.335) 8.857 6.128 ( -0.552 -0.000 5.983) 6.008 6.357 ( -0.221 -0.000 -1.462) 1.479 7.678 ( 1.709 0.000 1.082) 2.022 7.776 ( -0.305 -0.000 2.370) 2.390 7.910 ( -2.123 -0.000 1.176) 2.427 8.082 ( 2.967 0.000 1.479) 3.315 8.098 ( -2.843 -0.000 -4.409) 5.246 8.263 ( -2.123 -0.000 0.283) 2.142 8.387 ( 0.050 0.000 -1.526) 1.527 8.494 ( 0.305 0.000 -2.062) 2.084 8.536 ( -4.233 -0.000 4.675) 6.307 8.613 ( 2.037 0.000 1.314) 2.424 8.730 ( -0.396 -0.000 -0.288) 0.490 9.030 ( -3.906 -0.000 -5.272) 6.561 12.098 ( -0.723 -0.000 2.518) 2.620 12.621 ( -6.107 -0.000 -2.226) 6.500 12.892 ( -1.375 -0.000 -1.494) 2.030 12.903 ( 2.047 0.000 0.115) 2.050 12.997 ( 7.616 0.000 -5.950) 9.664 13.109 ( -4.986 -0.000 -8.725) 10.049 14.943 ( -25.932 -0.000 35.695) 44.120 15.089 ( -5.486 -0.000 6.744) 8.693 15.442 ( -1.094 -0.000 1.544) 1.892 15.465 ( -2.814 -0.000 6.375) 6.968 17.786 ( 9.766 0.000 3.578) 10.400 18.070 ( 1.559 0.000 0.469) 1.628 18.134 ( 4.644 0.000 -0.603) 4.683 18.905 ( 10.486 0.000 -23.277) 25.530 27.321 ( 1.798 0.000 0.666) 1.918 27.619 ( 4.552 0.000 -9.919) 10.914 27.894 ( -0.464 -0.000 -0.023) 0.464 27.904 ( 0.805 0.000 -0.873) 1.188 ======================= Grid point 78 (28/84) ======================= q-point: ( 0.25 0.12 0.17) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 12.363 -4.798 9.650) 16.401 1.067 ( 11.709 -6.279 10.324) 16.826 1.495 ( 4.155 2.982 0.525) 5.141 1.786 ( -14.472 -0.311 1.723) 14.578 1.856 ( -13.992 -0.942 0.638) 14.039 2.063 ( 27.533 -7.283 20.134) 34.878 2.115 ( -5.885 -2.265 2.304) 6.714 2.208 ( -0.194 -6.090 -10.330) 11.993 2.448 ( 0.443 -7.141 -1.630) 7.338 2.501 ( -10.966 -2.887 5.023) 12.403 2.728 ( 2.702 -7.149 4.275) 8.757 2.828 ( -6.231 6.310 -5.586) 10.480 2.942 ( -1.787 1.335 4.581) 5.095 3.044 ( 1.922 1.713 -0.820) 2.702 3.255 ( 7.685 3.315 3.244) 8.976 3.293 ( 3.423 1.108 7.089) 7.950 3.513 ( -1.572 -5.373 1.049) 5.696 3.560 ( -0.546 -0.438 0.063) 0.703 3.619 ( -8.041 -2.186 2.370) 8.664 3.817 ( 1.544 -0.488 2.957) 3.372 3.898 ( 10.874 -1.489 -2.162) 11.186 4.093 ( -0.737 -0.995 -3.505) 3.717 4.371 ( -2.114 2.476 1.609) 3.632 4.457 ( -5.914 1.414 0.748) 6.127 4.581 ( -1.119 9.474 -6.204) 11.380 4.672 ( -0.237 5.179 2.061) 5.579 4.879 ( 2.872 -0.220 -6.554) 7.160 5.008 ( -1.330 -1.342 -5.576) 5.887 5.051 ( 0.519 2.211 -1.297) 2.615 5.544 ( -0.257 0.700 0.501) 0.898 5.607 ( -10.896 1.072 3.270) 11.427 5.697 ( -4.355 -3.007 -0.892) 5.367 5.807 ( 1.178 2.394 0.746) 2.770 5.868 ( 0.299 -1.822 -0.184) 1.856 6.162 ( 3.763 -0.692 3.680) 5.309 6.355 ( -0.059 0.140 -0.956) 0.967 7.705 ( 2.214 0.003 1.221) 2.528 7.760 ( -1.502 -0.024 2.657) 3.052 7.877 ( -2.773 0.183 0.727) 2.873 8.061 ( -2.294 -0.187 -4.444) 5.005 8.130 ( 3.545 -0.190 0.649) 3.609 8.226 ( -3.190 0.001 2.078) 3.807 8.396 ( 0.623 -0.423 -2.368) 2.485 8.474 ( 0.657 1.442 -2.153) 2.673 8.533 ( -1.922 -2.302 1.210) 3.234 8.647 ( 2.798 -0.468 0.825) 2.955 8.716 ( -0.006 1.339 0.332) 1.380 8.965 ( -4.840 0.734 -5.532) 7.387 12.085 ( -0.357 0.909 1.749) 2.003 12.538 ( -6.571 -0.855 -2.715) 7.161 12.844 ( -1.756 1.982 -0.948) 2.812 12.893 ( -1.896 1.994 -0.059) 2.753 13.093 ( 0.373 -2.590 -7.804) 8.232 13.124 ( 7.278 -1.413 -6.936) 10.153 14.707 ( -7.032 2.509 20.483) 21.801 14.995 ( -6.182 2.054 6.186) 8.984 15.412 ( -1.519 0.333 1.938) 2.485 15.477 ( -1.377 -3.407 2.293) 4.332 17.880 ( 6.964 3.037 3.663) 8.435 18.042 ( 4.253 6.173 0.332) 7.504 18.267 ( 6.697 -6.763 0.487) 9.530 18.958 ( -1.524 -0.004 -11.593) 11.693 27.346 ( 1.405 -0.307 0.978) 1.740 27.593 ( 0.703 4.846 -4.125) 6.403 27.895 ( -0.443 -0.619 -0.049) 0.762 27.926 ( 0.513 -1.013 -1.419) 1.817 ======================= Grid point 79 (29/84) ======================= q-point: ( 0.38 0.12 0.17) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( -0.189 6.394 10.923) 12.658 1.329 ( -16.418 12.569 1.979) 20.771 1.517 ( 13.000 -12.728 5.676) 19.058 1.708 ( 7.149 -10.065 3.169) 12.746 1.853 ( -5.887 -8.669 -1.832) 10.638 2.071 ( -10.055 -4.033 2.883) 11.211 2.253 ( -6.846 -5.600 -3.459) 9.497 2.405 ( 2.296 -1.334 6.225) 6.767 2.425 ( -0.175 -1.932 3.604) 4.093 2.564 ( -4.973 1.666 2.945) 6.015 2.662 ( 3.343 -1.190 -2.322) 4.241 2.871 ( 4.726 -0.533 1.453) 4.973 2.967 ( 2.929 -6.505 5.229) 8.845 3.088 ( 5.107 -3.374 2.787) 6.726 3.253 ( 3.381 3.584 5.832) 7.634 3.364 ( 5.388 -0.485 3.419) 6.399 3.503 ( -2.048 0.436 -2.694) 3.412 3.581 ( -3.979 -5.416 1.556) 6.898 3.670 ( 3.259 -6.501 2.820) 7.800 3.823 ( -0.160 0.976 3.797) 3.924 4.023 ( 4.965 0.011 -5.821) 7.651 4.134 ( 1.038 -4.013 -1.909) 4.564 4.249 ( -6.499 4.910 0.317) 8.151 4.337 ( -6.102 3.926 3.367) 7.999 4.440 ( -2.147 4.810 -1.755) 5.552 4.613 ( 2.227 3.984 -0.356) 4.578 4.856 ( -4.082 1.960 -3.157) 5.520 4.980 ( -0.937 2.382 -7.918) 8.322 5.059 ( 2.905 -0.433 -1.230) 3.184 5.405 ( -9.504 4.723 4.712) 11.612 5.545 ( 0.371 1.276 0.355) 1.376 5.670 ( -3.065 0.022 -1.972) 3.645 5.806 ( 2.053 1.072 0.773) 2.442 5.897 ( -0.508 -2.154 -1.945) 2.946 6.226 ( 3.967 -0.363 2.765) 4.849 6.350 ( 0.297 0.649 -0.729) 1.020 7.724 ( -0.048 0.251 1.529) 1.550 7.752 ( 0.316 -0.632 1.313) 1.491 7.840 ( -2.030 0.074 0.555) 2.106 8.041 ( -2.146 -0.854 -4.121) 4.724 8.181 ( 3.619 0.217 -0.136) 3.628 8.184 ( -2.701 -0.278 2.833) 3.924 8.409 ( 0.270 -0.466 -1.555) 1.646 8.469 ( 0.516 0.800 -3.285) 3.420 8.539 ( -1.529 -1.846 0.197) 2.405 8.688 ( 1.182 1.191 0.841) 1.877 8.712 ( 2.024 -1.305 -0.065) 2.410 8.885 ( -4.300 1.320 -5.155) 6.842 12.061 ( -0.343 1.446 2.002) 2.494 12.491 ( -4.347 -2.762 -2.989) 5.955 12.795 ( -2.129 0.957 -0.551) 2.399 12.831 ( -2.845 1.400 -0.209) 3.178 13.132 ( 0.609 -1.642 -5.341) 5.621 13.239 ( 8.332 0.817 -8.869) 12.196 14.642 ( -0.946 0.015 11.739) 11.777 14.881 ( -4.333 3.140 5.659) 7.788 15.399 ( -1.265 -0.814 2.037) 2.532 15.515 ( -0.537 -3.068 1.251) 3.356 17.896 ( 3.859 3.764 2.435) 5.915 18.015 ( 5.231 5.696 0.112) 7.735 18.463 ( 5.232 -7.021 1.223) 8.841 18.899 ( -5.241 0.971 -5.594) 7.727 27.363 ( 0.285 -0.335 0.974) 1.069 27.529 ( -0.205 3.728 -1.833) 4.159 27.900 ( -0.251 -0.590 0.024) 0.642 27.942 ( 0.247 -0.481 -0.969) 1.110 ======================= Grid point 80 (30/84) ======================= q-point: ( 0.50 0.12 0.17) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( -11.815 8.939 10.116) 17.940 1.023 ( 10.231 -6.673 9.231) 15.311 1.788 ( -13.528 -3.009 -1.174) 13.908 1.852 ( 3.449 -11.593 3.172) 12.504 1.951 ( -9.682 0.853 3.587) 10.360 1.997 ( 8.773 -5.099 -3.000) 10.581 2.211 ( -7.353 -1.239 -1.101) 7.537 2.352 ( -3.444 0.905 6.033) 7.006 2.421 ( 0.606 -3.228 1.353) 3.552 2.506 ( -2.990 -4.660 1.725) 5.799 2.763 ( 5.712 2.387 8.897) 10.839 2.938 ( 4.415 1.627 -1.387) 4.905 3.035 ( 3.088 0.668 4.562) 5.549 3.150 ( 0.134 -0.044 -0.847) 0.859 3.378 ( 3.320 -0.670 1.377) 3.656 3.420 ( 3.663 -4.691 5.039) 7.798 3.535 ( 4.576 -0.967 -1.438) 4.893 3.578 ( -4.442 -2.841 0.871) 5.345 3.777 ( -1.840 -0.967 4.334) 4.807 3.806 ( 3.219 3.316 3.877) 6.033 4.008 ( -3.750 -2.377 -3.187) 5.465 4.107 ( -4.919 2.715 -4.492) 7.194 4.229 ( -4.421 -2.235 0.589) 4.988 4.245 ( 3.325 -3.785 1.910) 5.388 4.370 ( -1.123 2.192 2.141) 3.263 4.587 ( 2.753 7.070 -1.768) 7.791 4.767 ( -6.431 -2.723 -4.464) 8.289 4.936 ( 0.670 1.887 -8.780) 9.005 5.125 ( 2.930 -2.260 2.557) 4.498 5.231 ( -3.522 5.098 3.640) 7.186 5.529 ( -1.007 0.296 0.431) 1.134 5.637 ( -0.614 0.315 -2.134) 2.243 5.809 ( 0.372 0.936 1.145) 1.526 5.930 ( 0.860 -2.147 -3.131) 3.893 6.260 ( 1.920 1.584 2.521) 3.542 6.352 ( 1.548 0.411 -0.591) 1.707 7.707 ( -1.690 -0.050 1.370) 2.176 7.772 ( 1.083 -0.274 0.225) 1.140 7.830 ( -0.136 -0.735 1.036) 1.277 8.026 ( -2.303 -1.030 -3.758) 4.526 8.147 ( -2.854 -0.315 2.614) 3.883 8.233 ( 4.268 0.555 -0.450) 4.328 8.416 ( -0.086 -0.208 -0.771) 0.803 8.455 ( -0.732 0.719 -3.554) 3.699 8.559 ( -0.066 -2.308 -0.486) 2.359 8.675 ( 0.807 1.646 2.652) 3.224 8.724 ( -4.162 0.290 -3.410) 5.389 8.861 ( 2.466 -1.311 -3.371) 4.378 12.042 ( 0.206 0.726 2.300) 2.420 12.498 ( -2.376 -3.696 -3.322) 5.508 12.761 ( -2.061 -0.308 -0.219) 2.095 12.784 ( -2.425 -0.001 0.066) 2.426 13.151 ( 0.188 -0.012 -5.263) 5.266 13.314 ( 7.484 3.211 -9.114) 12.222 14.655 ( 0.598 -0.982 7.299) 7.389 14.808 ( -0.924 0.888 7.054) 7.169 15.400 ( -0.927 -1.224 2.553) 2.979 15.552 ( 0.284 -1.971 0.918) 2.193 17.875 ( 1.421 3.685 1.945) 4.403 18.006 ( 5.744 5.480 -0.209) 7.942 18.571 ( -0.905 -1.507 0.886) 1.968 18.827 ( -4.213 -1.841 -3.073) 5.530 27.363 ( -0.923 -0.246 0.782) 1.235 27.476 ( -0.916 2.401 -1.047) 2.775 27.905 ( -0.176 -0.387 0.111) 0.440 27.950 ( 0.322 -0.232 -0.716) 0.819 ======================= Grid point 81 (31/84) ======================= q-point: (-0.38 0.12 0.17) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 4.842 -4.169 14.407) 15.760 1.364 ( 12.783 -12.159 2.921) 17.882 1.544 ( -11.404 8.597 5.898) 15.452 1.711 ( -13.299 5.889 7.637) 16.428 1.960 ( -5.593 -4.366 3.741) 8.021 2.146 ( 1.963 -4.162 -1.157) 4.745 2.177 ( -5.800 -6.373 -4.142) 9.561 2.355 ( -1.906 0.339 0.749) 2.076 2.473 ( -0.455 -3.072 1.799) 3.589 2.639 ( 7.104 -5.105 -1.057) 8.812 2.734 ( 2.323 5.168 11.232) 12.581 2.917 ( 2.288 4.603 -0.139) 5.142 3.042 ( 2.406 2.690 6.729) 7.636 3.206 ( 1.573 -3.384 -4.468) 5.822 3.332 ( -3.353 4.346 -0.187) 5.492 3.404 ( 0.317 8.746 7.958) 11.829 3.518 ( 1.205 3.249 -2.347) 4.185 3.651 ( -0.424 -3.628 0.719) 3.723 3.735 ( -4.151 -1.983 3.431) 5.739 3.787 ( 2.657 1.680 1.552) 3.506 3.972 ( -2.972 5.742 -3.090) 7.166 4.075 ( -4.757 -7.742 -2.096) 9.325 4.288 ( 2.371 -5.222 -0.769) 5.786 4.297 ( 0.413 6.627 2.335) 7.039 4.359 ( 2.300 -3.412 1.120) 4.264 4.471 ( -1.101 3.759 1.037) 4.052 4.773 ( -5.826 -6.494 -7.860) 11.743 4.971 ( 2.550 -2.526 -7.929) 8.703 5.089 ( -1.194 4.127 1.674) 4.611 5.302 ( 5.295 -8.978 5.749) 11.904 5.512 ( -1.350 -0.404 0.898) 1.671 5.651 ( 1.079 -1.390 -1.661) 2.420 5.793 ( -0.671 0.502 1.694) 1.890 5.981 ( 2.357 -1.392 -4.550) 5.311 6.232 ( 0.010 3.242 2.569) 4.136 6.375 ( 2.250 0.288 -0.136) 2.272 7.685 ( -1.591 -0.001 1.204) 1.995 7.787 ( 0.897 0.101 -0.366) 0.974 7.851 ( 0.430 -1.503 1.277) 2.019 8.013 ( -2.053 -1.245 -2.893) 3.760 8.119 ( -2.148 -0.400 2.281) 3.158 8.276 ( 3.870 1.010 -1.041) 4.132 8.411 ( -0.470 0.327 -0.770) 0.960 8.434 ( -1.269 0.368 -4.101) 4.309 8.598 ( -0.737 -2.171 -1.633) 2.815 8.646 ( -3.793 0.343 -1.904) 4.258 8.663 ( 1.279 1.524 3.880) 4.360 8.940 ( 3.414 -2.657 -3.769) 5.738 12.046 ( 0.674 -0.430 2.286) 2.422 12.535 ( -0.866 -4.072 -3.969) 5.752 12.754 ( -1.364 -1.860 0.009) 2.306 12.769 ( -1.285 -1.301 0.219) 1.842 13.133 ( -1.146 1.754 -6.019) 6.373 13.342 ( 5.910 4.779 -9.041) 11.811 14.668 ( 0.709 -0.202 8.936) 8.966 14.851 ( 2.521 -4.543 7.944) 9.492 15.410 ( -0.458 -1.276 3.095) 3.379 15.581 ( 1.058 -0.691 1.270) 1.791 17.822 ( -1.098 3.721 1.842) 4.295 17.993 ( 5.864 6.799 -0.764) 9.011 18.475 ( -7.722 4.332 1.746) 9.025 18.856 ( -1.323 -4.915 -4.081) 6.524 27.346 ( -1.797 -0.024 0.555) 1.881 27.429 ( -1.791 1.520 -0.781) 2.476 27.906 ( -0.142 -0.113 0.151) 0.236 27.958 ( 0.446 -0.117 -0.762) 0.890 ======================= Grid point 82 (32/84) ======================= q-point: (-0.25 0.12 0.17) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( 7.864 2.877 14.031) 16.340 1.210 ( -8.011 10.365 13.886) 19.090 1.399 ( -8.706 1.969 7.006) 11.347 1.844 ( 11.056 -12.380 6.213) 17.723 1.918 ( -2.982 1.794 2.425) 4.242 2.132 ( -3.189 9.942 8.538) 13.487 2.186 ( -1.544 6.358 -5.114) 8.304 2.214 ( -9.397 -10.268 -4.308) 14.570 2.518 ( 0.372 -2.998 3.120) 4.343 2.619 ( -2.883 5.705 -1.425) 6.549 2.829 ( 3.764 -2.240 -1.680) 4.692 2.927 ( 5.521 0.755 -1.337) 5.730 3.031 ( 1.776 3.727 12.331) 13.003 3.188 ( 0.751 1.482 7.468) 7.651 3.262 ( 4.252 9.438 -1.313) 10.435 3.327 ( 3.206 2.820 -4.149) 5.954 3.444 ( -7.764 -0.000 0.932) 7.819 3.601 ( -4.134 2.733 -0.781) 5.017 3.806 ( -1.113 -5.650 0.444) 5.776 3.816 ( 6.390 1.151 -1.302) 6.622 3.871 ( -0.216 3.721 0.071) 3.728 4.049 ( -8.087 2.460 -1.945) 8.673 4.209 ( 2.216 -0.839 3.755) 4.440 4.369 ( 1.265 -2.323 -1.669) 3.128 4.436 ( -1.862 -4.064 0.479) 4.496 4.490 ( 2.675 -1.689 -0.053) 3.164 4.809 ( -3.632 -6.487 -8.185) 11.057 5.001 ( -0.616 0.890 -4.440) 4.571 5.070 ( 1.775 -1.220 -0.881) 2.327 5.493 ( 0.292 -2.175 1.329) 2.565 5.557 ( 2.446 -11.552 7.015) 13.734 5.693 ( 0.916 -1.905 -1.821) 2.790 5.786 ( -0.333 -0.917 2.505) 2.688 6.025 ( 2.531 0.112 -6.945) 7.393 6.176 ( -0.358 3.462 3.363) 4.840 6.398 ( 1.830 0.180 0.499) 1.905 7.667 ( -0.933 0.121 1.082) 1.433 7.788 ( 0.277 0.950 -0.594) 1.155 7.881 ( -0.193 -2.064 1.184) 2.387 8.013 ( -1.056 -1.450 -1.123) 2.116 8.107 ( -0.808 -0.817 1.426) 1.832 8.303 ( 2.808 1.312 -1.382) 3.393 8.394 ( -1.211 1.096 -2.029) 2.605 8.410 ( -1.223 -0.402 -4.070) 4.269 8.572 ( -2.387 -0.522 -1.156) 2.703 8.641 ( -0.303 -0.063 1.416) 1.450 8.689 ( 2.346 -1.620 3.096) 4.208 9.016 ( 1.985 -2.387 -4.305) 5.308 12.067 ( 0.482 -1.070 2.212) 2.504 12.605 ( 0.786 -5.416 -4.894) 7.342 12.778 ( -0.439 -2.695 0.122) 2.734 12.790 ( 0.235 -2.275 0.116) 2.290 13.066 ( -2.457 3.790 -6.870) 8.222 13.329 ( 3.452 5.036 -9.089) 10.949 14.716 ( 2.275 -4.668 16.355) 17.159 14.981 ( 2.764 -7.240 9.305) 12.109 15.427 ( 0.085 -1.448 3.887) 4.149 15.604 ( 1.717 -0.093 2.700) 3.201 17.733 ( -3.313 3.955 1.736) 5.443 17.939 ( 3.450 9.206 -1.524) 9.949 18.295 ( -6.734 5.208 2.736) 8.942 18.900 ( -1.708 -2.806 -7.747) 8.414 27.318 ( -2.069 0.229 0.359) 2.112 27.380 ( -2.377 1.400 -0.645) 2.833 27.905 ( -0.059 0.080 0.129) 0.163 27.965 ( 0.423 0.087 -1.100) 1.182 ======================= Grid point 83 (33/84) ======================= q-point: (-0.12 0.12 0.17) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( -0.000 16.953 14.897) 22.568 0.991 ( -0.000 14.585 22.592) 26.891 1.464 ( 0.000 -8.164 8.366) 11.689 1.535 ( -0.000 29.912 20.652) 36.349 2.067 ( 0.000 -0.398 -2.539) 2.570 2.102 ( -0.000 4.881 -8.437) 9.747 2.151 ( 0.000 -5.520 3.913) 6.766 2.312 ( 0.000 -13.596 -8.132) 15.842 2.471 ( -0.000 3.946 5.275) 6.588 2.584 ( 0.000 -4.786 5.006) 6.926 2.876 ( 0.000 -1.883 -1.336) 2.309 2.904 ( -0.000 12.348 11.759) 17.051 2.994 ( 0.000 -2.671 -1.525) 3.076 3.193 ( -0.000 4.069 6.722) 7.857 3.214 ( -0.000 3.766 -4.778) 6.084 3.269 ( -0.000 6.563 -3.305) 7.348 3.403 ( 0.000 -4.702 -5.145) 6.970 3.542 ( -0.000 0.972 -1.167) 1.519 3.756 ( -0.000 8.974 -2.456) 9.304 3.837 ( -0.000 5.778 3.535) 6.774 3.873 ( 0.000 -4.009 1.325) 4.222 3.977 ( 0.000 -2.191 -0.398) 2.227 4.327 ( 0.000 -9.694 -0.746) 9.722 4.429 ( 0.000 -6.048 3.084) 6.789 4.435 ( -0.000 0.602 0.608) 0.855 4.545 ( 0.000 -3.061 -1.136) 3.265 4.842 ( 0.000 -0.288 -9.700) 9.704 4.995 ( 0.000 -1.241 -3.498) 3.712 5.096 ( -0.000 0.556 0.750) 0.934 5.504 ( 0.000 -0.317 1.287) 1.325 5.721 ( 0.000 -5.472 4.057) 6.812 5.722 ( 0.000 -1.190 -2.246) 2.541 5.836 ( 0.000 -5.266 4.496) 6.924 6.035 ( -0.000 1.687 -8.448) 8.615 6.143 ( 0.000 -0.890 3.093) 3.218 6.415 ( 0.000 -0.240 0.885) 0.917 7.658 ( -0.000 0.174 0.984) 0.999 7.769 ( -0.000 1.414 -0.759) 1.605 7.909 ( 0.000 -1.885 1.378) 2.334 8.025 ( 0.000 -1.057 0.888) 1.380 8.121 ( 0.000 -1.269 -0.005) 1.269 8.302 ( -0.000 1.370 -1.613) 2.116 8.371 ( 0.000 -0.172 -2.077) 2.084 8.418 ( 0.000 -1.606 -2.862) 3.282 8.569 ( 0.000 -0.888 0.454) 0.997 8.640 ( 0.000 -0.255 2.416) 2.430 8.738 ( 0.000 -1.950 2.611) 3.259 9.061 ( 0.000 -1.687 -4.550) 4.852 12.088 ( 0.000 -1.329 2.755) 3.059 12.708 ( 0.000 -6.123 -6.391) 8.851 12.816 ( 0.000 -2.453 0.127) 2.457 12.830 ( 0.000 -2.073 -0.101) 2.075 12.967 ( -0.000 5.731 -6.271) 8.495 13.282 ( -0.000 4.222 -9.301) 10.215 14.893 ( 0.000 -15.956 23.960) 28.786 15.128 ( 0.000 -9.676 14.597) 17.512 15.458 ( 0.000 -2.395 6.247) 6.690 15.638 ( 0.000 -3.032 7.333) 7.936 17.637 ( -0.000 3.695 1.296) 3.916 17.807 ( -0.000 9.534 -1.445) 9.643 18.172 ( -0.000 5.120 2.057) 5.518 18.877 ( -0.000 4.742 -14.787) 15.529 27.294 ( -0.000 0.375 0.314) 0.490 27.334 ( -0.000 1.760 -0.332) 1.791 27.903 ( -0.000 0.166 0.045) 0.172 27.963 ( -0.000 0.780 -1.795) 1.957 ======================= Grid point 86 (34/84) ======================= q-point: ( 0.25 0.25 0.17) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 19.157 0.000 6.581) 20.256 1.197 ( 3.503 0.000 9.182) 9.827 1.411 ( -19.602 -0.000 6.197) 20.559 1.640 ( 4.048 0.000 -1.767) 4.416 1.790 ( -5.460 -0.000 5.710) 7.901 1.868 ( -15.896 -0.000 -6.077) 17.018 2.119 ( -18.878 -0.000 3.709) 19.239 2.305 ( 9.767 0.000 6.792) 11.897 2.390 ( 21.191 0.000 2.122) 21.297 2.454 ( -1.147 -0.000 -0.847) 1.426 2.762 ( 8.639 0.000 3.736) 9.412 2.856 ( 0.564 0.000 -4.864) 4.897 2.882 ( -6.187 -0.000 8.595) 10.591 3.086 ( 2.633 0.000 0.203) 2.641 3.338 ( 2.075 0.000 6.729) 7.042 3.364 ( 2.324 0.000 5.258) 5.749 3.448 ( -1.820 -0.000 3.665) 4.092 3.506 ( -2.934 -0.000 -2.314) 3.737 3.580 ( 3.143 0.000 3.033) 4.368 3.820 ( 0.085 0.000 1.799) 1.801 4.028 ( 9.370 0.000 -1.703) 9.524 4.050 ( -3.272 -0.000 -5.501) 6.401 4.357 ( -9.237 -0.000 -0.605) 9.257 4.370 ( -2.573 -0.000 5.011) 5.633 4.586 ( -8.146 -0.000 -11.916) 14.434 4.677 ( -2.928 -0.000 0.585) 2.986 4.964 ( 4.805 0.000 -5.299) 7.153 4.974 ( -1.428 -0.000 -5.940) 6.109 5.079 ( 0.768 0.000 0.164) 0.785 5.401 ( -11.479 -0.000 6.182) 13.038 5.588 ( 0.412 0.000 -0.033) 0.413 5.626 ( -4.223 -0.000 -0.533) 4.257 5.846 ( 2.113 0.000 0.081) 2.115 5.865 ( 0.862 0.000 1.188) 1.468 6.220 ( 5.253 0.000 2.886) 5.993 6.362 ( 0.714 0.000 -0.746) 1.033 7.731 ( -2.405 -0.000 2.098) 3.191 7.737 ( 2.247 0.000 0.742) 2.366 7.845 ( -2.238 -0.000 0.603) 2.317 8.019 ( -2.864 -0.000 -3.075) 4.202 8.179 ( -3.566 -0.000 3.399) 4.926 8.186 ( 4.642 0.000 -0.251) 4.648 8.400 ( 0.458 0.000 -2.550) 2.591 8.494 ( -0.128 -0.000 -1.897) 1.901 8.500 ( 0.153 0.000 -1.980) 1.986 8.674 ( 1.763 0.000 0.848) 1.956 8.726 ( 0.027 0.000 0.697) 0.697 8.907 ( -4.515 -0.000 -5.685) 7.260 12.091 ( 0.003 0.000 1.401) 1.401 12.440 ( -6.106 -0.000 -2.355) 6.544 12.810 ( -4.388 -0.000 -0.987) 4.497 12.852 ( -5.534 -0.000 -0.460) 5.554 13.112 ( 4.952 0.000 -5.514) 7.411 13.248 ( 10.629 0.000 -9.201) 14.058 14.656 ( -2.889 -0.000 17.192) 17.433 14.932 ( -5.371 -0.000 5.018) 7.350 15.414 ( -1.044 -0.000 2.216) 2.449 15.420 ( -0.874 -0.000 0.090) 0.879 18.002 ( 5.210 0.000 5.915) 7.882 18.131 ( 2.788 0.000 1.271) 3.064 18.300 ( 7.375 0.000 -1.497) 7.525 18.913 ( -5.013 -0.000 -9.301) 10.566 27.358 ( 0.637 0.000 1.283) 1.432 27.610 ( -2.658 -0.000 -3.161) 4.130 27.885 ( -0.065 -0.000 0.066) 0.093 27.931 ( 0.826 0.000 -1.246) 1.495 ======================= Grid point 87 (35/84) ======================= q-point: ( 0.38 0.25 0.17) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( -5.959 6.583 9.861) 13.269 1.298 ( -15.412 7.837 0.033) 17.290 1.404 ( -11.770 -7.348 8.588) 16.318 1.554 ( 14.459 -8.136 5.595) 17.509 1.780 ( -11.589 -10.330 -2.869) 15.787 1.903 ( 1.003 -2.549 2.407) 3.646 1.974 ( -4.291 -8.456 5.643) 11.034 2.394 ( -0.912 -1.394 5.339) 5.593 2.416 ( -0.653 0.831 -0.387) 1.125 2.580 ( 1.136 5.225 -1.249) 5.491 2.771 ( 5.475 -0.311 1.764) 5.760 2.893 ( 2.581 -0.363 -0.396) 2.636 2.984 ( 13.126 -4.558 8.437) 16.256 3.123 ( 3.072 -0.073 1.370) 3.365 3.337 ( -0.491 0.890 5.674) 5.765 3.354 ( -1.243 -0.073 4.613) 4.778 3.456 ( -2.020 -3.797 1.296) 4.492 3.542 ( 5.000 -1.130 -3.623) 6.276 3.653 ( 5.139 -2.653 3.994) 7.029 3.817 ( -1.043 -0.334 1.860) 2.159 4.021 ( -2.322 -1.604 -5.715) 6.374 4.144 ( 5.429 -0.671 -1.712) 5.732 4.199 ( -9.739 2.717 -0.704) 10.136 4.288 ( -8.427 2.502 2.042) 9.024 4.452 ( -5.349 2.791 -7.340) 9.501 4.633 ( -2.551 -0.009 -2.065) 3.282 4.887 ( -1.723 6.241 -1.910) 6.750 5.008 ( 0.655 1.053 -4.883) 5.038 5.098 ( 3.064 0.043 1.049) 3.238 5.301 ( -7.730 -1.947 5.885) 9.909 5.552 ( -3.176 0.900 0.043) 3.302 5.603 ( -2.473 -1.847 -1.157) 3.296 5.866 ( 2.541 1.731 -0.200) 3.081 5.879 ( 0.871 -0.487 0.286) 1.038 6.289 ( 5.028 0.390 2.256) 5.525 6.370 ( 1.069 0.525 -0.533) 1.304 7.701 ( -2.301 -0.226 0.772) 2.437 7.759 ( 0.494 -0.364 -0.695) 0.927 7.825 ( -0.111 0.225 1.478) 1.499 7.991 ( -2.518 -0.946 -2.035) 3.372 8.136 ( -3.185 -0.278 3.993) 5.115 8.249 ( 5.115 0.337 -1.098) 5.242 8.406 ( 0.115 -0.266 -1.821) 1.844 8.487 ( 0.170 1.028 -3.959) 4.094 8.508 ( -0.166 -0.852 -1.849) 2.042 8.692 ( -1.115 -1.336 -1.170) 2.097 8.720 ( 0.262 0.954 1.712) 1.977 8.857 ( -1.709 0.392 -4.259) 4.606 12.081 ( 0.037 1.306 1.641) 2.098 12.393 ( -3.592 -2.422 -2.150) 4.837 12.751 ( -4.431 -0.310 -0.581) 4.480 12.778 ( -5.453 -0.365 -0.377) 5.478 13.176 ( 5.066 1.201 -5.091) 7.282 13.380 ( 9.840 1.001 -10.723) 14.588 14.637 ( 0.039 0.062 13.311) 13.311 14.860 ( -3.646 1.256 5.546) 6.755 15.380 ( -0.923 0.710 1.045) 1.565 15.457 ( -0.298 -3.706 0.725) 3.788 18.015 ( 2.867 4.189 4.654) 6.887 18.144 ( 3.500 2.810 1.357) 4.689 18.441 ( 5.957 -4.779 -1.133) 7.720 18.827 ( -6.809 0.841 -6.223) 9.263 27.360 ( -0.339 0.022 1.253) 1.298 27.556 ( -2.331 2.011 -1.959) 3.649 27.890 ( 0.102 -0.424 0.143) 0.459 27.941 ( 0.429 -0.251 -0.914) 1.040 ======================= Grid point 88 (36/84) ======================= q-point: ( 0.50 0.25 0.17) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( -12.576 5.522 9.089) 16.470 1.052 ( 6.165 -4.141 9.459) 12.027 1.435 ( -12.480 -12.560 5.997) 18.694 1.683 ( -10.737 -4.378 4.419) 12.409 1.833 ( -12.666 -10.116 1.751) 16.304 1.951 ( 7.281 -7.762 0.711) 10.666 2.143 ( 6.319 -1.076 -0.545) 6.433 2.362 ( -5.135 4.139 5.268) 8.441 2.391 ( -0.494 -1.083 1.764) 2.128 2.465 ( 4.429 0.492 7.534) 8.754 2.894 ( 5.894 -0.252 -1.903) 6.199 2.949 ( 2.962 -1.007 -1.449) 3.448 3.094 ( 1.772 1.008 5.801) 6.149 3.182 ( 1.349 1.630 2.469) 3.252 3.371 ( 1.512 -2.625 2.976) 4.247 3.393 ( 4.372 -5.924 6.811) 10.030 3.478 ( -2.684 -2.057 -2.458) 4.181 3.605 ( 3.223 0.264 -1.676) 3.642 3.754 ( 0.669 -0.373 0.784) 1.096 3.851 ( 2.251 -5.812 0.666) 6.268 3.946 ( -5.905 5.782 -1.471) 8.394 4.078 ( -1.537 -1.480 -3.508) 4.106 4.120 ( -7.822 0.339 -1.113) 7.908 4.246 ( 3.090 -2.595 -1.642) 4.356 4.370 ( -2.975 1.764 0.543) 3.501 4.618 ( -3.116 -2.340 -4.482) 5.940 4.756 ( -1.314 8.106 0.184) 8.213 4.979 ( 0.397 2.750 -5.902) 6.523 5.145 ( 2.650 -0.501 3.721) 4.596 5.232 ( -2.995 0.804 4.728) 5.654 5.500 ( -3.783 -0.375 0.506) 3.835 5.605 ( -1.507 -2.044 -1.842) 3.137 5.849 ( 0.590 2.786 0.429) 2.880 5.915 ( 1.880 -1.596 -1.658) 2.972 6.321 ( 2.260 2.303 1.968) 3.780 6.385 ( 2.326 0.293 -0.228) 2.356 7.677 ( -1.915 -0.402 0.102) 1.959 7.768 ( -0.370 -1.042 -1.517) 1.878 7.832 ( 1.169 0.126 1.981) 2.303 7.977 ( -2.130 -1.135 -1.895) 3.069 8.103 ( -2.484 -0.460 4.313) 4.998 8.309 ( 5.149 0.930 -1.903) 5.568 8.411 ( -0.076 -0.310 -1.001) 1.051 8.462 ( -0.636 1.592 -4.235) 4.569 8.528 ( 0.120 -1.730 -2.099) 2.723 8.662 ( -5.023 -0.224 -4.033) 6.445 8.707 ( 0.562 1.329 2.868) 3.210 8.870 ( 2.016 -1.516 -2.352) 3.449 12.061 ( 0.314 1.317 1.997) 2.412 12.408 ( -1.733 -3.817 -2.365) 4.814 12.708 ( -3.514 -1.185 -0.150) 3.711 12.727 ( -4.019 -1.441 -0.210) 4.274 13.202 ( 3.367 2.797 -5.165) 6.770 13.467 ( 7.444 2.995 -11.475) 14.002 14.651 ( 0.879 -0.788 9.735) 9.806 14.808 ( -1.206 0.929 7.518) 7.670 15.370 ( -0.820 -0.818 1.703) 2.059 15.514 ( 0.333 -3.543 0.622) 3.612 17.971 ( 1.402 5.176 3.594) 6.455 18.158 ( 5.483 3.054 1.153) 6.381 18.545 ( 0.461 -0.661 -1.489) 1.693 18.729 ( -5.775 -1.294 -3.885) 7.079 27.349 ( -0.977 0.211 1.062) 1.458 27.497 ( -1.546 2.312 -1.325) 3.080 27.897 ( 0.064 -0.385 0.219) 0.448 27.950 ( 0.252 -0.327 -0.685) 0.799 ======================= Grid point 89 (37/84) ======================= q-point: (-0.38 0.25 0.17) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 6.202 -7.053 11.489) 14.840 1.271 ( -3.503 -11.043 9.705) 15.114 1.489 ( 1.741 -9.043 4.406) 10.209 1.535 ( -8.575 3.341 8.422) 12.474 1.821 ( -13.214 -11.800 2.645) 17.912 2.005 ( -1.506 6.219 1.898) 6.674 2.185 ( 1.811 -0.571 -1.782) 2.604 2.318 ( 1.103 -2.980 2.474) 4.027 2.410 ( -1.148 -2.744 1.770) 3.461 2.676 ( 11.977 -7.686 5.307) 15.188 2.905 ( 2.729 6.627 1.450) 7.312 2.942 ( -1.238 1.863 1.081) 2.485 3.061 ( -5.902 1.155 -0.352) 6.024 3.214 ( 6.951 -0.411 4.621) 8.357 3.346 ( -4.398 4.770 -0.930) 6.554 3.473 ( 2.141 -1.155 2.694) 3.630 3.509 ( -1.602 -2.977 3.020) 4.533 3.615 ( -1.707 -1.756 2.488) 3.491 3.711 ( -0.734 3.723 0.431) 3.820 3.852 ( -1.525 -0.032 -1.049) 1.851 3.936 ( -1.504 -0.092 -5.607) 5.806 4.029 ( 1.841 2.410 -2.432) 3.887 4.212 ( 2.885 -8.741 0.566) 9.222 4.293 ( -1.271 -2.755 -0.441) 3.066 4.363 ( 2.164 -4.354 0.269) 4.870 4.583 ( -4.708 2.777 -0.454) 5.485 4.604 ( -2.621 6.376 -3.242) 7.618 4.970 ( 1.078 -0.564 -7.757) 7.851 5.130 ( -0.700 2.991 3.828) 4.908 5.267 ( 3.442 -4.313 5.452) 7.757 5.470 ( -2.665 -1.432 0.888) 3.153 5.628 ( -0.195 -2.513 -2.001) 3.219 5.810 ( -0.086 2.489 1.437) 2.876 5.971 ( 1.376 -2.747 -3.310) 4.516 6.291 ( 0.505 3.633 2.015) 4.185 6.409 ( 1.765 0.463 0.235) 1.840 7.663 ( -1.125 -0.385 0.137) 1.196 7.785 ( 0.073 -1.331 -1.645) 2.117 7.843 ( 0.435 -0.101 1.771) 1.827 7.971 ( -1.227 -1.187 -1.840) 2.510 8.085 ( -1.436 -0.591 4.305) 4.576 8.353 ( 4.388 1.666 -2.638) 5.384 8.411 ( -0.190 0.199 -0.488) 0.560 8.429 ( -1.238 1.245 -4.349) 4.690 8.552 ( -1.594 -1.508 -3.699) 4.301 8.602 ( -2.501 -0.608 -2.336) 3.476 8.696 ( 0.584 1.158 3.979) 4.185 8.932 ( 1.675 -2.832 -2.900) 4.386 12.053 ( 0.417 0.399 2.116) 2.193 12.454 ( -0.816 -4.347 -3.039) 5.367 12.699 ( -1.750 -2.293 0.113) 2.887 12.717 ( -1.828 -2.469 -0.120) 3.074 13.181 ( 1.142 3.951 -5.557) 6.913 13.485 ( 3.988 4.708 -11.282) 12.859 14.670 ( 0.357 -0.438 8.281) 8.301 14.816 ( 0.761 -2.629 9.487) 9.874 15.380 ( -0.434 -1.560 2.602) 3.065 15.567 ( 0.548 -2.534 0.841) 2.726 17.898 ( 0.253 5.932 3.190) 6.740 18.193 ( 8.147 4.776 0.439) 9.454 18.433 ( -8.186 5.570 -0.723) 9.928 18.755 ( -1.104 -5.596 -3.810) 6.859 27.330 ( -1.018 0.510 0.862) 1.429 27.445 ( -0.891 2.428 -0.996) 2.772 27.902 ( -0.015 -0.231 0.259) 0.348 27.958 ( 0.182 -0.375 -0.664) 0.783 ======================= Grid point 90 (38/84) ======================= q-point: (-0.25 0.25 0.17) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 0.000 -12.405 6.534) 14.020 1.247 ( -0.000 0.013 17.398) 17.398 1.319 ( -0.000 12.061 10.013) 15.676 1.815 ( 0.000 -6.162 13.255) 14.617 1.839 ( 0.000 -15.504 -5.502) 16.452 1.926 ( 0.000 -2.472 -0.727) 2.577 2.204 ( -0.000 0.029 -4.687) 4.687 2.310 ( -0.000 7.271 3.027) 7.876 2.455 ( 0.000 -4.075 2.905) 5.004 2.769 ( -0.000 12.436 2.276) 12.642 2.854 ( -0.000 0.506 -2.879) 2.924 2.951 ( -0.000 0.708 -4.040) 4.102 2.988 ( 0.000 -8.275 10.600) 13.448 3.258 ( -0.000 2.168 4.527) 5.019 3.286 ( 0.000 -0.431 3.552) 3.578 3.442 ( -0.000 4.651 -2.440) 5.252 3.465 ( -0.000 7.249 4.098) 8.327 3.629 ( -0.000 2.000 -0.973) 2.224 3.700 ( 0.000 -4.839 3.991) 6.272 3.894 ( 0.000 -0.956 -5.617) 5.698 3.897 ( 0.000 -3.431 0.384) 3.453 3.952 ( -0.000 6.503 -1.238) 6.620 4.338 ( -0.000 0.065 -2.609) 2.610 4.339 ( 0.000 -6.449 0.884) 6.509 4.384 ( -0.000 11.194 -0.001) 11.194 4.520 ( -0.000 0.957 -2.111) 2.318 4.597 ( 0.000 -14.787 -3.156) 15.120 4.998 ( 0.000 -1.258 -6.872) 6.986 5.083 ( -0.000 2.075 1.231) 2.413 5.402 ( 0.000 -9.438 6.928) 11.708 5.475 ( 0.000 -1.592 0.958) 1.859 5.668 ( 0.000 -2.423 -2.141) 3.233 5.781 ( -0.000 0.967 2.461) 2.645 6.022 ( 0.000 -2.264 -5.085) 5.566 6.234 ( -0.000 4.101 2.596) 4.854 6.415 ( -0.000 0.363 0.608) 0.708 7.660 ( 0.000 -0.170 0.606) 0.630 7.799 ( 0.000 -0.106 -1.613) 1.617 7.853 ( 0.000 -1.129 1.707) 2.047 7.983 ( 0.000 -1.464 -1.594) 2.165 8.086 ( 0.000 -0.884 3.569) 3.677 8.362 ( -0.000 2.522 -1.749) 3.068 8.393 ( -0.000 0.693 -5.576) 5.619 8.402 ( -0.000 0.502 -0.946) 1.071 8.543 ( 0.000 -0.647 -3.175) 3.240 8.621 ( 0.000 -2.046 -0.804) 2.198 8.690 ( -0.000 0.019 4.715) 4.715 8.988 ( 0.000 -2.919 -3.715) 4.725 12.058 ( 0.000 -0.509 2.102) 2.163 12.521 ( 0.000 -5.319 -3.992) 6.650 12.729 ( 0.000 -2.982 0.179) 2.988 12.749 ( 0.000 -3.011 -0.150) 3.015 13.120 ( -0.000 4.607 -6.068) 7.619 13.433 ( -0.000 5.386 -10.419) 11.729 14.683 ( 0.000 -1.413 11.437) 11.524 14.893 ( 0.000 -6.142 9.383) 11.214 15.402 ( 0.000 -1.684 3.358) 3.757 15.601 ( 0.000 -1.427 1.541) 2.100 17.802 ( -0.000 6.482 2.719) 7.029 18.154 ( -0.000 12.538 -2.971) 12.885 18.283 ( -0.000 1.361 3.483) 3.739 18.829 ( 0.000 -4.882 -5.429) 7.301 27.312 ( -0.000 0.732 0.684) 1.002 27.401 ( -0.000 2.520 -0.753) 2.630 27.905 ( 0.000 -0.085 0.236) 0.251 27.965 ( 0.000 -0.301 -0.813) 0.867 ======================= Grid point 95 (39/84) ======================= q-point: ( 0.38 0.38 0.17) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( -17.234 -0.000 11.929) 20.960 1.174 ( -2.171 -0.000 3.152) 3.828 1.332 ( -17.920 -0.000 2.113) 18.044 1.367 ( -11.322 -0.000 6.822) 13.219 1.659 ( -7.593 -0.000 10.026) 12.576 1.765 ( 10.128 0.000 2.879) 10.529 2.104 ( 13.350 0.000 1.794) 13.470 2.366 ( -1.277 -0.000 6.375) 6.502 2.399 ( -2.385 -0.000 0.302) 2.404 2.683 ( -7.196 -0.000 14.849) 16.501 2.734 ( 7.943 0.000 -7.438) 10.882 2.977 ( 6.258 0.000 -5.740) 8.492 3.114 ( 8.037 0.000 5.110) 9.524 3.152 ( 0.665 0.000 1.599) 1.732 3.321 ( 1.843 0.000 1.191) 2.195 3.343 ( -2.694 -0.000 8.487) 8.905 3.425 ( 2.800 0.000 -3.889) 4.792 3.590 ( 3.340 0.000 -3.156) 4.595 3.700 ( 4.162 0.000 5.850) 7.180 3.799 ( -1.200 -0.000 0.622) 1.352 3.982 ( -0.440 -0.000 -1.695) 1.751 4.088 ( -9.522 -0.000 -2.759) 9.914 4.175 ( -10.876 -0.000 -6.364) 12.601 4.211 ( 4.593 0.000 -0.958) 4.692 4.402 ( -4.325 -0.000 -4.300) 6.099 4.590 ( -2.943 -0.000 -3.221) 4.363 4.931 ( -1.326 -0.000 -1.348) 1.891 5.017 ( 0.112 0.000 -1.867) 1.870 5.138 ( 2.889 0.000 3.299) 4.385 5.196 ( -4.225 -0.000 6.481) 7.736 5.489 ( -5.450 -0.000 0.514) 5.474 5.567 ( -1.874 -0.000 -1.165) 2.206 5.887 ( 0.682 0.000 0.883) 1.116 5.918 ( 2.727 0.000 -0.971) 2.895 6.359 ( 4.503 0.000 1.680) 4.806 6.388 ( 0.972 0.000 -0.235) 1.000 7.670 ( -1.883 -0.000 -0.660) 1.996 7.748 ( -1.161 -0.000 -2.275) 2.554 7.839 ( 1.415 0.000 2.178) 2.597 7.956 ( -1.767 -0.000 -0.367) 1.804 8.096 ( -2.366 -0.000 4.653) 5.220 8.324 ( 5.633 0.000 -2.030) 5.987 8.404 ( -0.029 -0.000 -1.625) 1.626 8.501 ( 0.347 0.000 -5.529) 5.540 8.501 ( -0.104 -0.000 -2.477) 2.479 8.643 ( -4.278 -0.000 -2.354) 4.883 8.731 ( 0.287 0.000 2.167) 2.186 8.852 ( 0.458 0.000 -2.377) 2.421 12.093 ( 0.133 0.000 1.551) 1.557 12.339 ( -1.540 -0.000 -1.546) 2.182 12.689 ( -4.050 -0.000 -0.341) 4.064 12.700 ( -5.060 -0.000 -0.207) 5.065 13.258 ( 4.848 0.000 -5.619) 7.422 13.510 ( 7.967 0.000 -12.463) 14.792 14.644 ( 0.903 0.000 14.202) 14.231 14.828 ( -2.381 -0.000 5.991) 6.447 15.397 ( -0.742 -0.000 -0.144) 0.756 15.404 ( 0.168 0.000 1.023) 1.037 18.066 ( 0.254 0.000 5.219) 5.225 18.196 ( 1.908 0.000 2.210) 2.920 18.489 ( 6.086 0.000 -2.550) 6.599 18.750 ( -6.053 -0.000 -5.845) 8.414 27.354 ( -0.686 -0.000 1.288) 1.459 27.538 ( -2.258 -0.000 -1.701) 2.827 27.890 ( 0.324 0.000 0.230) 0.398 27.944 ( 0.241 0.000 -0.731) 0.769 ======================= Grid point 96 (40/84) ======================= q-point: ( 0.50 0.38 0.17) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( -13.878 -3.212 8.520) 16.598 1.069 ( -1.290 2.393 14.185) 14.443 1.205 ( -1.195 -6.033 4.363) 7.541 1.389 ( -11.327 -12.827 5.487) 17.971 1.558 ( -8.607 -3.185 8.915) 12.795 1.967 ( 8.455 -5.469 1.866) 10.241 2.214 ( 2.448 1.224 -3.201) 4.212 2.370 ( -1.030 0.504 2.603) 2.845 2.379 ( 1.925 0.895 10.494) 10.706 2.556 ( 1.161 3.677 13.654) 14.188 2.849 ( 0.412 -3.623 -6.502) 7.454 3.053 ( 5.034 0.219 -4.065) 6.474 3.117 ( -1.547 1.731 2.710) 3.569 3.181 ( -0.080 -1.975 3.697) 4.193 3.336 ( -0.994 -3.666 5.898) 7.015 3.387 ( 5.193 -1.425 1.435) 5.573 3.472 ( 2.614 1.167 -5.467) 6.171 3.625 ( -0.646 -1.398 -1.776) 2.351 3.751 ( 0.428 -1.735 2.335) 2.941 3.779 ( -1.450 0.417 0.386) 1.557 3.954 ( -4.645 2.464 -5.055) 7.294 4.022 ( 0.903 -3.137 1.601) 3.636 4.060 ( -3.558 -0.014 -8.494) 9.209 4.253 ( 1.388 0.033 -1.372) 1.952 4.352 ( -2.346 0.423 -0.078) 2.385 4.561 ( -2.119 -0.321 -3.669) 4.249 4.856 ( -0.457 6.297 0.884) 6.375 5.016 ( 0.161 1.142 -2.878) 3.101 5.166 ( 0.180 -0.225 5.171) 5.179 5.188 ( -0.093 -2.428 5.408) 5.929 5.432 ( -3.748 -0.854 0.773) 3.921 5.555 ( -1.378 -1.665 -1.505) 2.633 5.885 ( 0.206 1.284 0.653) 1.456 5.939 ( 1.644 0.862 -1.478) 2.373 6.378 ( 1.105 2.019 0.991) 2.505 6.415 ( 1.952 -0.318 0.474) 2.034 7.652 ( -1.089 -0.196 -1.284) 1.695 7.742 ( -0.679 -1.020 -2.559) 2.837 7.852 ( 0.892 0.384 2.115) 2.327 7.942 ( -0.977 -0.617 -0.099) 1.160 8.073 ( -1.288 -0.179 5.021) 5.186 8.393 ( 5.398 0.844 -2.973) 6.219 8.405 ( -0.050 -0.228 -1.218) 1.240 8.482 ( -0.575 1.719 -4.557) 4.904 8.510 ( -0.008 -0.734 -3.654) 3.727 8.588 ( -4.645 -0.871 -3.576) 5.926 8.728 ( 0.240 0.738 2.831) 2.936 8.869 ( 0.937 -1.036 -1.495) 2.046 12.085 ( 0.164 1.185 1.728) 2.102 12.347 ( -0.360 -2.329 -1.582) 2.838 12.650 ( -2.593 -0.804 -0.003) 2.715 12.657 ( -2.672 -1.270 -0.118) 2.961 13.290 ( 2.610 2.528 -5.858) 6.894 13.582 ( 4.327 1.507 -13.386) 14.148 14.656 ( 0.761 -0.027 12.835) 12.857 14.803 ( -0.862 0.305 7.541) 7.597 15.363 ( -0.336 1.125 0.668) 1.351 15.458 ( 0.179 -4.148 0.397) 4.171 18.041 ( -0.142 2.836 4.447) 5.276 18.221 ( 1.937 -0.604 2.565) 3.270 18.569 ( 3.438 -0.550 -3.143) 4.691 18.660 ( -4.800 1.724 -4.711) 6.943 27.343 ( -0.574 0.260 1.192) 1.348 27.505 ( -1.145 1.198 -1.432) 2.190 27.895 ( 0.178 -0.163 0.275) 0.366 27.948 ( 0.100 -0.227 -0.595) 0.645 ======================= Grid point 97 (41/84) ======================= q-point: (-0.38 0.38 0.17) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 0.000 -10.744 8.258) 13.551 1.099 ( 0.000 -4.929 17.288) 17.977 1.390 ( 0.000 -12.352 -3.480) 12.833 1.465 ( 0.000 -12.709 11.317) 17.017 1.525 ( 0.000 -0.567 8.162) 8.181 2.077 ( -0.000 0.351 0.215) 0.412 2.195 ( -0.000 1.321 -3.316) 3.569 2.317 ( -0.000 2.871 10.917) 11.289 2.371 ( 0.000 -1.188 1.679) 2.056 2.654 ( 0.000 -8.043 14.769) 16.817 2.863 ( 0.000 -0.895 -9.170) 9.214 3.026 ( -0.000 4.365 1.629) 4.659 3.112 ( -0.000 3.017 -2.462) 3.894 3.221 ( 0.000 -3.497 5.548) 6.558 3.378 ( -0.000 1.870 -5.233) 5.557 3.439 ( 0.000 -2.192 6.410) 6.774 3.477 ( 0.000 -1.767 1.007) 2.034 3.600 ( -0.000 1.811 0.269) 1.831 3.749 ( -0.000 1.966 -0.015) 1.966 3.779 ( 0.000 -3.237 1.916) 3.762 3.969 ( 0.000 -2.176 -7.220) 7.540 4.003 ( 0.000 -2.332 -7.825) 8.165 4.135 ( 0.000 -5.994 3.108) 6.751 4.254 ( -0.000 0.562 -0.304) 0.639 4.329 ( 0.000 -0.140 -0.098) 0.171 4.542 ( -0.000 0.371 -3.362) 3.383 4.748 ( -0.000 8.107 0.492) 8.121 4.989 ( -0.000 2.005 -5.403) 5.763 5.159 ( -0.000 1.243 5.041) 5.192 5.236 ( 0.000 -3.145 5.864) 6.654 5.422 ( 0.000 -1.510 0.854) 1.734 5.582 ( 0.000 -2.857 -1.778) 3.365 5.854 ( -0.000 2.824 0.698) 2.909 5.949 ( 0.000 -1.063 -2.150) 2.399 6.346 ( -0.000 3.043 1.436) 3.365 6.428 ( -0.000 0.288 0.362) 0.462 7.649 ( 0.000 -0.388 -0.968) 1.043 7.760 ( 0.000 -1.701 -2.257) 2.826 7.851 ( -0.000 0.467 1.820) 1.879 7.947 ( 0.000 -0.894 -0.618) 1.087 8.068 ( 0.000 -0.334 5.031) 5.042 8.409 ( 0.000 -0.224 -0.928) 0.955 8.423 ( -0.000 1.539 -4.781) 5.022 8.440 ( -0.000 2.237 -2.150) 3.103 8.521 ( 0.000 -0.993 -4.884) 4.984 8.568 ( 0.000 -1.081 -2.895) 3.090 8.716 ( -0.000 1.082 3.502) 3.665 8.903 ( 0.000 -2.310 -1.971) 3.037 12.068 ( -0.000 1.110 1.943) 2.237 12.390 ( 0.000 -3.466 -2.164) 4.086 12.653 ( 0.000 -1.869 0.125) 1.874 12.666 ( 0.000 -2.230 -0.089) 2.231 13.255 ( -0.000 4.102 -5.727) 7.045 13.574 ( -0.000 3.350 -12.939) 13.366 14.665 ( 0.000 -0.471 9.820) 9.832 14.798 ( 0.000 -0.415 9.438) 9.447 15.358 ( 0.000 -0.724 1.630) 1.784 15.521 ( 0.000 -3.830 0.515) 3.865 17.983 ( -0.000 4.785 3.959) 6.210 18.262 ( 0.000 -1.915 3.073) 3.621 18.499 ( -0.000 9.087 -4.384) 10.089 18.669 ( 0.000 -4.710 -3.469) 5.849 27.332 ( -0.000 0.549 1.056) 1.190 27.473 ( -0.000 1.993 -1.222) 2.338 27.899 ( 0.000 -0.209 0.293) 0.360 27.953 ( 0.000 -0.383 -0.587) 0.701 ======================= Grid point 105 (42/84) ======================= q-point: (-0.50 -0.50 0.17) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 0.000 0.000 8.385) 8.385 1.080 ( 0.000 0.000 19.150) 19.150 1.158 ( 0.000 0.000 -2.436) 2.436 1.185 ( -0.000 -0.000 13.024) 13.024 1.479 ( 0.000 0.000 8.638) 8.638 1.985 ( 0.000 0.000 2.933) 2.933 2.238 ( 0.000 0.000 -4.159) 4.159 2.362 ( 0.000 0.000 1.589) 1.589 2.420 ( 0.000 0.000 14.736) 14.736 2.579 ( 0.000 0.000 16.910) 16.910 2.838 ( 0.000 0.000 -9.996) 9.996 3.057 ( 0.000 0.000 -3.079) 3.079 3.132 ( 0.000 0.000 1.067) 1.067 3.166 ( 0.000 0.000 3.141) 3.141 3.289 ( -0.000 -0.000 6.532) 6.532 3.420 ( 0.000 0.000 -1.232) 1.232 3.521 ( 0.000 0.000 -6.607) 6.607 3.587 ( 0.000 0.000 -0.345) 0.345 3.749 ( 0.000 0.000 3.077) 3.077 3.779 ( 0.000 0.000 0.302) 0.302 3.951 ( 0.000 0.000 -7.482) 7.482 3.983 ( 0.000 0.000 -14.627) 14.627 4.035 ( 0.000 0.000 5.150) 5.150 4.275 ( 0.000 0.000 -0.002) 0.002 4.328 ( 0.000 0.000 0.344) 0.344 4.546 ( 0.000 0.000 -3.626) 3.626 4.913 ( 0.000 0.000 1.683) 1.683 5.016 ( 0.000 0.000 -1.612) 1.612 5.145 ( 0.000 0.000 4.857) 4.857 5.185 ( 0.000 0.000 6.056) 6.056 5.398 ( 0.000 0.000 0.781) 0.781 5.531 ( 0.000 0.000 -1.446) 1.446 5.897 ( 0.000 0.000 0.885) 0.885 5.959 ( 0.000 0.000 -1.609) 1.609 6.403 ( 0.000 0.000 0.053) 0.053 6.425 ( 0.000 0.000 1.288) 1.288 7.643 ( 0.000 0.000 -1.784) 1.784 7.729 ( 0.000 0.000 -2.928) 2.928 7.862 ( -0.000 -0.000 2.180) 2.180 7.931 ( 0.000 0.000 0.454) 0.454 8.063 ( 0.000 0.000 5.212) 5.212 8.403 ( 0.000 0.000 -1.327) 1.327 8.464 ( 0.000 0.000 -4.707) 4.707 8.477 ( -0.000 -0.000 -2.355) 2.355 8.506 ( 0.000 0.000 -6.534) 6.534 8.537 ( -0.000 -0.000 -1.962) 1.962 8.736 ( 0.000 0.000 2.802) 2.802 8.867 ( 0.000 0.000 -1.109) 1.109 12.096 ( 0.000 0.000 1.613) 1.613 12.328 ( 0.000 0.000 -1.283) 1.283 12.624 ( 0.000 0.000 0.068) 0.068 12.629 ( 0.000 0.000 -0.027) 0.027 13.329 ( 0.000 0.000 -6.241) 6.241 13.622 ( 0.000 0.000 -14.112) 14.112 14.663 ( 0.000 0.000 14.542) 14.542 14.798 ( 0.000 0.000 7.154) 7.154 15.386 ( 0.000 0.000 -0.182) 0.182 15.409 ( 0.000 0.000 0.710) 0.710 18.060 ( 0.000 0.000 4.475) 4.475 18.223 ( 0.000 0.000 2.757) 2.757 18.591 ( -0.000 -0.000 -3.176) 3.176 18.645 ( 0.000 0.000 -4.998) 4.998 27.341 ( 0.000 0.000 1.221) 1.221 27.506 ( 0.000 0.000 -1.448) 1.448 27.895 ( 0.000 0.000 0.287) 0.287 27.947 ( 0.000 0.000 -0.547) 0.547 ======================= Grid point 134 (43/84) ======================= q-point: ( 0.00 0.00 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 0.000 0.000 21.419) 21.419 0.947 ( 0.000 0.000 24.108) 24.108 1.539 ( 0.000 0.000 -16.430) 16.430 1.749 ( 0.000 0.000 -17.388) 17.388 1.843 ( 0.000 0.000 15.297) 15.297 1.957 ( 0.000 0.000 43.751) 43.751 2.361 ( 0.000 0.000 -9.553) 9.553 2.641 ( 0.000 0.000 6.740) 6.740 2.671 ( 0.000 0.000 12.037) 12.037 2.832 ( 0.000 0.000 -2.599) 2.599 2.841 ( 0.000 0.000 -1.707) 1.707 2.865 ( 0.000 0.000 -3.213) 3.213 2.897 ( 0.000 0.000 4.638) 4.638 2.962 ( 0.000 0.000 2.113) 2.113 3.027 ( 0.000 0.000 -1.091) 1.091 3.223 ( 0.000 0.000 -19.944) 19.944 3.331 ( 0.000 0.000 6.988) 6.988 3.507 ( 0.000 0.000 -2.528) 2.528 3.565 ( 0.000 0.000 4.513) 4.513 3.772 ( 0.000 0.000 -1.819) 1.819 3.936 ( 0.000 0.000 0.768) 0.768 3.991 ( 0.000 0.000 -1.798) 1.798 4.455 ( 0.000 0.000 2.640) 2.640 4.539 ( 0.000 0.000 0.709) 0.709 4.562 ( 0.000 0.000 -2.518) 2.518 4.639 ( 0.000 0.000 -2.005) 2.005 4.931 ( 0.000 0.000 2.136) 2.136 4.996 ( 0.000 0.000 15.903) 15.903 5.073 ( 0.000 0.000 -2.638) 2.638 5.548 ( 0.000 0.000 2.921) 2.921 5.658 ( 0.000 0.000 -10.850) 10.850 5.683 ( 0.000 0.000 -3.634) 3.634 5.826 ( 0.000 0.000 1.958) 1.958 5.982 ( 0.000 0.000 -3.052) 3.052 6.228 ( 0.000 0.000 -4.464) 4.464 6.307 ( 0.000 0.000 -3.735) 3.735 7.677 ( 0.000 0.000 1.387) 1.387 7.728 ( 0.000 0.000 -1.090) 1.090 7.983 ( 0.000 0.000 2.827) 2.827 8.098 ( 0.000 0.000 3.639) 3.639 8.101 ( 0.000 0.000 -2.859) 2.859 8.236 ( 0.000 0.000 -3.080) 3.080 8.379 ( 0.000 0.000 -0.161) 0.161 8.441 ( 0.000 0.000 -2.673) 2.673 8.608 ( 0.000 0.000 1.165) 1.165 8.654 ( 0.000 0.000 -1.657) 1.657 8.822 ( 0.000 0.000 2.400) 2.400 8.979 ( 0.000 0.000 -5.974) 5.974 12.264 ( 0.000 0.000 8.903) 8.903 12.631 ( 0.000 0.000 -7.107) 7.107 12.859 ( 0.000 0.000 0.075) 0.075 12.862 ( 0.000 0.000 -0.050) 0.050 12.906 ( 0.000 0.000 0.322) 0.322 13.012 ( 0.000 0.000 -7.977) 7.977 15.280 ( 0.000 0.000 4.590) 4.590 15.401 ( 0.000 0.000 -2.077) 2.077 15.862 ( 0.000 0.000 21.968) 21.968 16.640 ( 0.000 0.000 -16.288) 16.288 17.613 ( 0.000 0.000 0.044) 0.044 17.617 ( 0.000 0.000 -0.163) 0.163 18.054 ( 0.000 0.000 0.308) 0.308 18.067 ( 0.000 0.000 -0.302) 0.302 27.294 ( 0.000 0.000 0.151) 0.151 27.300 ( 0.000 0.000 -0.157) 0.157 27.901 ( 0.000 0.000 0.009) 0.009 27.901 ( 0.000 0.000 -0.017) 0.017 ======================= Grid point 135 (44/84) ======================= q-point: ( 0.12 0.00 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 4.264 -16.862 17.726) 24.834 1.061 ( 6.725 -8.255 19.167) 21.926 1.653 ( 1.109 -8.894 -13.044) 15.827 1.725 ( -4.708 3.984 0.246) 6.172 1.830 ( 2.050 -3.654 -5.981) 7.302 2.076 ( 10.502 -5.155 36.656) 38.477 2.235 ( -8.055 7.096 -8.057) 13.422 2.471 ( -4.483 6.010 10.946) 13.268 2.614 ( -6.340 1.956 5.501) 8.619 2.774 ( -0.386 -0.414 -2.039) 2.116 2.818 ( -4.313 -1.056 4.441) 6.280 2.878 ( -0.311 -1.464 -0.170) 1.506 2.929 ( -5.551 -6.110 -1.560) 8.401 3.032 ( 1.729 -0.811 1.849) 2.658 3.128 ( 4.800 -1.207 -2.322) 5.467 3.274 ( 2.252 -4.440 -6.567) 8.241 3.413 ( 9.003 1.572 -0.927) 9.186 3.513 ( 1.282 0.215 -2.577) 2.886 3.610 ( 3.430 -5.872 2.309) 7.181 3.779 ( -2.223 -2.124 -2.980) 4.281 3.923 ( -0.854 0.977 3.148) 3.405 4.011 ( 3.331 -0.228 -1.672) 3.734 4.436 ( -2.520 1.301 2.114) 3.537 4.480 ( 0.737 4.409 0.683) 4.522 4.551 ( 0.439 3.068 -0.441) 3.131 4.682 ( 1.584 -0.776 -5.150) 5.444 4.754 ( 0.414 11.554 8.236) 14.195 5.005 ( -0.091 6.259 -3.425) 7.136 5.105 ( -2.879 -6.408 8.841) 11.293 5.548 ( 0.317 0.349 2.560) 2.603 5.673 ( -0.807 0.574 -3.466) 3.604 5.708 ( -2.361 -6.359 -11.790) 13.603 5.819 ( -0.119 1.046 1.247) 1.632 5.935 ( -2.342 3.998 -2.878) 5.455 6.200 ( -0.199 0.578 1.447) 1.571 6.336 ( -1.044 -2.537 -4.012) 4.860 7.687 ( 1.172 -0.270 1.623) 2.020 7.751 ( 2.351 -0.463 -1.395) 2.772 7.962 ( -1.401 1.176 2.366) 2.991 8.056 ( -1.718 2.333 -1.576) 3.298 8.121 ( -0.147 -1.315 2.220) 2.585 8.242 ( -0.081 -0.747 -2.937) 3.031 8.364 ( 0.024 1.812 -0.489) 1.877 8.415 ( 0.479 3.078 -2.432) 3.952 8.613 ( 1.206 0.415 1.370) 1.872 8.655 ( -0.106 -0.463 -0.384) 0.611 8.781 ( -4.442 0.513 3.143) 5.466 8.955 ( -2.720 0.584 -6.204) 6.799 12.218 ( -2.303 2.554 8.369) 9.048 12.588 ( -3.350 2.519 -8.447) 9.430 12.847 ( -0.208 1.653 0.004) 1.666 12.861 ( 1.312 2.164 -1.032) 2.733 12.912 ( 1.092 -1.509 0.743) 2.005 13.034 ( -1.647 -3.900 -7.122) 8.286 15.229 ( -3.337 4.737 5.783) 8.186 15.358 ( -3.391 4.431 -0.994) 5.668 15.735 ( -9.216 5.186 14.631) 18.053 15.942 ( -33.298 17.853 10.720) 39.273 17.711 ( 9.376 -0.596 1.905) 9.586 17.812 ( 15.945 8.188 -2.395) 18.084 18.146 ( 3.570 -7.531 1.967) 8.563 18.405 ( 12.174 -20.489 -15.095) 28.211 27.311 ( 1.933 -0.437 0.529) 2.051 27.355 ( 6.500 0.579 -2.275) 6.911 27.900 ( -0.152 -0.287 0.080) 0.334 27.911 ( -0.439 -1.310 -0.619) 1.514 ======================= Grid point 136 (45/84) ======================= q-point: ( 0.25 0.00 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 1.058 -2.044 13.679) 13.872 1.362 ( 5.539 -16.202 11.473) 20.611 1.493 ( -5.796 5.364 4.230) 8.959 1.826 ( -3.514 -4.228 -7.327) 9.160 1.901 ( -2.496 -0.226 -9.156) 9.493 2.027 ( 1.079 -0.499 -9.159) 9.236 2.339 ( 8.355 -1.087 14.727) 16.967 2.464 ( 3.732 -5.617 19.043) 20.201 2.572 ( -0.581 -2.852 5.049) 5.828 2.703 ( -4.045 3.466 1.972) 5.680 2.772 ( -4.453 0.968 -1.401) 4.767 2.823 ( -3.524 -0.214 -0.999) 3.670 2.990 ( -3.151 -6.526 -1.991) 7.515 3.123 ( 1.552 -5.563 7.495) 9.462 3.188 ( 2.680 -4.519 2.078) 5.650 3.321 ( 1.383 -0.307 0.425) 1.480 3.492 ( 3.444 2.622 -5.425) 6.940 3.533 ( 2.479 -4.345 -5.200) 7.216 3.772 ( 4.451 -2.777 -0.173) 5.249 3.806 ( 0.009 -4.853 -0.316) 4.863 3.896 ( 0.755 1.156 6.520) 6.665 4.067 ( 2.375 -1.334 -1.326) 3.030 4.350 ( -2.026 3.927 3.399) 5.575 4.444 ( 2.059 5.749 2.665) 6.663 4.497 ( -0.872 1.481 -0.874) 1.928 4.575 ( 1.273 9.545 0.979) 9.679 4.744 ( 1.042 -0.100 -3.443) 3.599 4.922 ( 0.215 4.144 -6.595) 7.792 5.097 ( -5.061 -0.348 8.154) 9.603 5.541 ( 0.021 1.105 1.671) 2.003 5.627 ( -5.294 3.560 -5.761) 8.596 5.677 ( -4.955 2.882 -9.947) 11.480 5.803 ( 0.456 -0.623 2.165) 2.298 5.879 ( -0.142 0.260 -0.278) 0.406 6.219 ( 1.210 -1.518 3.528) 4.027 6.343 ( -1.547 -1.081 -2.280) 2.960 7.713 ( 1.896 -0.302 2.056) 2.813 7.783 ( 1.385 0.032 -0.519) 1.479 7.921 ( -1.911 1.293 1.340) 2.669 7.998 ( -1.812 1.549 -3.075) 3.891 8.140 ( 0.633 -0.851 2.480) 2.697 8.248 ( -0.781 -0.372 -1.849) 2.041 8.346 ( 0.984 0.620 -2.073) 2.377 8.384 ( 1.060 2.070 -2.684) 3.551 8.628 ( 2.449 0.895 1.401) 2.960 8.667 ( 0.179 -0.840 0.907) 1.249 8.712 ( -4.180 0.632 2.779) 5.059 8.896 ( -4.385 0.829 -6.313) 7.731 12.158 ( -1.512 1.780 6.564) 6.967 12.497 ( -3.377 2.378 -8.883) 9.796 12.813 ( -0.421 1.853 -0.021) 1.900 12.831 ( 0.667 2.913 -0.955) 3.137 12.974 ( 2.220 -2.709 -1.429) 3.782 13.072 ( -1.673 -3.765 -5.764) 7.085 15.028 ( -8.270 8.999 9.970) 15.773 15.158 ( -8.325 7.411 3.604) 11.714 15.545 ( -5.787 1.589 7.800) 9.841 15.628 ( -6.097 0.302 3.752) 7.165 17.810 ( 5.901 1.004 1.699) 6.222 17.862 ( 5.700 2.788 -0.824) 6.399 18.357 ( 7.072 -8.936 5.372) 12.599 18.718 ( 5.763 -6.178 -12.975) 15.483 27.348 ( 2.239 -0.476 1.027) 2.509 27.414 ( 4.777 1.709 -2.510) 5.660 27.904 ( -0.082 -0.437 0.143) 0.467 27.924 ( -0.487 -1.119 -1.038) 1.602 ======================= Grid point 137 (46/84) ======================= q-point: ( 0.38 0.00 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( -3.414 4.183 11.395) 12.610 1.357 ( -9.216 6.647 -2.077) 11.552 1.659 ( 8.353 -10.104 6.751) 14.746 1.794 ( 1.955 -4.825 6.443) 8.284 1.934 ( -3.084 -3.359 -7.786) 9.023 2.114 ( 3.263 -1.359 -9.384) 10.027 2.365 ( 1.567 2.386 6.487) 7.087 2.473 ( 0.484 4.940 3.546) 6.100 2.543 ( -7.392 1.568 3.983) 8.542 2.635 ( -2.348 3.247 1.201) 4.183 2.807 ( -1.335 -8.977 3.359) 9.678 2.828 ( -0.166 -2.370 -1.589) 2.858 3.060 ( 1.797 -3.582 5.932) 7.159 3.170 ( 1.719 1.065 6.009) 6.340 3.290 ( 1.876 -1.994 -0.004) 2.738 3.431 ( -0.981 2.531 -5.592) 6.216 3.465 ( 5.305 -12.519 9.793) 16.756 3.736 ( 5.854 -9.489 -1.055) 11.199 3.820 ( -1.951 -1.162 6.417) 6.807 3.841 ( 4.147 -0.664 -3.321) 5.354 3.915 ( 1.077 0.488 6.350) 6.460 4.103 ( 0.317 0.680 -5.732) 5.781 4.318 ( 0.289 -1.134 6.189) 6.298 4.359 ( -0.673 4.532 3.112) 5.539 4.435 ( -2.128 5.185 1.256) 5.744 4.501 ( 1.362 2.982 -0.679) 3.348 4.732 ( 1.134 2.563 -6.066) 6.682 4.848 ( -3.408 4.822 -7.229) 9.334 5.058 ( -0.570 -2.453 3.443) 4.266 5.386 ( -7.950 9.914 -6.078) 14.087 5.542 ( 0.063 0.427 0.904) 1.002 5.619 ( -1.336 1.557 -2.908) 3.559 5.820 ( 0.174 -0.693 1.177) 1.377 5.878 ( -0.598 -0.147 -2.134) 2.221 6.262 ( 1.417 -1.461 2.875) 3.522 6.334 ( -1.197 -0.227 -1.003) 1.578 7.740 ( 1.639 -0.046 2.127) 2.686 7.789 ( 0.060 0.133 0.532) 0.552 7.877 ( -1.835 0.797 1.232) 2.349 7.971 ( -0.276 0.490 -4.135) 4.173 8.163 ( 1.157 -0.600 1.523) 2.004 8.232 ( -1.284 0.310 -0.333) 1.362 8.367 ( 1.026 -0.874 -3.491) 3.742 8.379 ( 1.093 0.659 -3.018) 3.277 8.634 ( -0.871 0.998 1.948) 2.356 8.677 ( 0.108 -1.132 1.832) 2.156 8.682 ( 2.148 0.861 0.130) 2.318 8.820 ( -4.942 0.784 -5.598) 7.509 12.123 ( -0.724 0.928 5.826) 5.943 12.443 ( -1.447 0.630 -8.784) 8.924 12.785 ( -0.218 1.190 -0.001) 1.209 12.802 ( 0.428 1.667 -0.637) 1.835 13.035 ( 1.641 -1.542 -3.320) 4.012 13.098 ( -1.234 -2.212 -4.791) 5.419 14.844 ( -4.026 3.752 8.655) 10.256 14.976 ( -4.906 4.606 2.628) 7.224 15.498 ( -1.479 -0.142 4.892) 5.113 15.587 ( -1.879 -0.641 0.835) 2.154 17.852 ( 2.560 0.611 1.248) 2.913 17.888 ( 1.993 0.537 -0.590) 2.147 18.556 ( 5.325 -5.562 4.786) 9.066 18.802 ( 1.014 -0.557 -7.155) 7.248 27.378 ( 1.318 -0.271 1.128) 1.756 27.436 ( 2.117 1.228 -1.690) 2.974 27.909 ( -0.004 -0.319 0.216) 0.385 27.932 ( -0.266 -0.534 -0.960) 1.130 ======================= Grid point 138 (47/84) ======================= q-point: (-0.50 0.00 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 0.000 -0.000 7.335) 7.335 1.168 ( 0.000 -0.000 5.286) 5.286 1.839 ( 0.000 -0.000 -0.759) 0.759 1.890 ( -0.000 0.000 -2.074) 2.074 1.902 ( 0.000 -0.000 3.081) 3.081 2.128 ( 0.000 -0.000 -5.242) 5.242 2.346 ( -0.000 -0.000 4.828) 4.828 2.428 ( -0.000 -0.000 -1.723) 1.723 2.476 ( 0.000 0.000 6.547) 6.547 2.586 ( 0.000 -0.000 2.401) 2.401 2.851 ( 0.000 0.000 -2.382) 2.382 2.859 ( -0.000 -0.000 -2.319) 2.319 3.113 ( 0.000 -0.000 6.946) 6.946 3.155 ( -0.000 -0.000 8.734) 8.734 3.334 ( 0.000 -0.000 -2.547) 2.547 3.379 ( -0.000 0.000 -3.322) 3.322 3.717 ( -0.000 0.000 14.177) 14.177 3.747 ( 0.000 -0.000 5.079) 5.079 3.825 ( 0.000 0.000 5.405) 5.405 3.910 ( 0.000 -0.000 4.450) 4.450 4.012 ( -0.000 0.000 -6.317) 6.317 4.013 ( 0.000 -0.000 -1.119) 1.119 4.291 ( 0.000 -0.000 0.738) 0.738 4.337 ( 0.000 -0.000 2.431) 2.431 4.419 ( -0.000 -0.000 4.288) 4.288 4.462 ( 0.000 -0.000 -0.260) 0.260 4.731 ( 0.000 -0.000 -6.636) 6.636 4.746 ( -0.000 -0.000 -7.037) 7.037 5.146 ( 0.000 -0.000 -1.959) 1.959 5.182 ( -0.000 0.000 -3.414) 3.414 5.542 ( 0.000 -0.000 0.658) 0.658 5.594 ( 0.000 -0.000 -2.015) 2.015 5.827 ( 0.000 -0.000 1.036) 1.036 5.872 ( 0.000 -0.000 -2.688) 2.688 6.287 ( 0.000 -0.000 2.479) 2.479 6.324 ( 0.000 -0.000 -0.549) 0.549 7.752 ( 0.000 -0.000 1.933) 1.933 7.787 ( -0.000 -0.000 0.803) 0.803 7.858 ( 0.000 -0.000 1.438) 1.438 7.966 ( 0.000 0.000 -4.314) 4.314 8.180 ( 0.000 -0.000 0.523) 0.523 8.216 ( 0.000 -0.000 0.583) 0.583 8.382 ( -0.000 -0.000 -3.883) 3.883 8.384 ( 0.000 0.000 -2.737) 2.737 8.613 ( 0.000 -0.000 2.330) 2.330 8.686 ( 0.000 0.000 1.467) 1.467 8.715 ( 0.000 -0.000 -0.974) 0.974 8.760 ( -0.000 -0.000 -4.985) 4.985 12.111 ( 0.000 -0.000 5.841) 5.841 12.430 ( 0.000 -0.000 -8.749) 8.749 12.774 ( 0.000 -0.000 0.093) 0.093 12.793 ( 0.000 -0.000 -0.526) 0.526 13.058 ( -0.000 -0.000 -4.110) 4.110 13.106 ( 0.000 -0.000 -4.352) 4.352 14.794 ( 0.000 -0.000 6.967) 6.967 14.905 ( 0.000 0.000 2.542) 2.542 15.491 ( 0.000 -0.000 4.463) 4.463 15.581 ( 0.000 -0.000 0.243) 0.243 17.864 ( 0.000 -0.000 1.149) 1.149 17.898 ( -0.000 -0.000 -0.550) 0.550 18.641 ( 0.000 -0.000 3.430) 3.430 18.803 ( 0.000 -0.000 -4.409) 4.409 27.389 ( 0.000 -0.000 1.082) 1.082 27.439 ( 0.000 -0.000 -1.343) 1.343 27.912 ( 0.000 -0.000 0.242) 0.242 27.934 ( 0.000 -0.000 -0.871) 0.871 ======================= Grid point 144 (48/84) ======================= q-point: ( 0.12 0.12 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 12.092 0.000 17.740) 21.469 1.133 ( 10.798 0.000 15.329) 18.750 1.632 ( 5.032 0.000 -12.640) 13.605 1.745 ( -4.001 -0.000 8.472) 9.370 1.748 ( -4.353 -0.000 -15.162) 15.774 2.131 ( -13.028 -0.000 -5.806) 14.263 2.219 ( 14.695 0.000 29.094) 32.595 2.402 ( -10.291 -0.000 2.139) 10.511 2.455 ( -9.224 -0.000 10.878) 14.262 2.722 ( 4.161 0.000 6.261) 7.518 2.738 ( -10.333 -0.000 4.288) 11.188 2.859 ( -4.731 -0.000 -2.018) 5.143 2.909 ( 5.020 0.000 -2.261) 5.505 3.078 ( 0.430 0.000 1.467) 1.529 3.245 ( 3.854 0.000 -6.723) 7.750 3.264 ( 8.685 0.000 -0.110) 8.686 3.544 ( 1.568 0.000 2.992) 3.378 3.549 ( 0.972 0.000 1.681) 1.942 3.621 ( 12.953 0.000 -3.957) 13.544 3.722 ( -2.950 -0.000 -2.879) 4.122 3.920 ( -0.747 -0.000 7.173) 7.212 4.035 ( 0.832 0.000 -2.828) 2.948 4.414 ( -2.274 -0.000 0.082) 2.275 4.478 ( -3.411 -0.000 -4.259) 5.456 4.649 ( -0.377 -0.000 1.754) 1.794 4.659 ( 5.706 0.000 -0.364) 5.718 4.914 ( -1.491 -0.000 -1.887) 2.405 4.933 ( -6.186 -0.000 8.818) 10.772 5.062 ( 0.636 0.000 0.515) 0.818 5.557 ( 0.002 0.000 1.068) 1.068 5.604 ( -4.569 -0.000 -11.493) 12.368 5.664 ( -1.322 -0.000 -2.941) 3.224 5.829 ( 0.388 0.000 1.537) 1.585 5.923 ( -3.248 -0.000 -1.451) 3.557 6.203 ( 0.702 0.000 2.527) 2.623 6.315 ( 0.629 0.000 -2.888) 2.956 7.706 ( 2.026 0.000 1.870) 2.757 7.785 ( 2.428 0.000 -1.303) 2.756 7.941 ( -2.910 -0.000 2.003) 3.533 8.030 ( -4.405 -0.000 -2.910) 5.279 8.121 ( 1.663 0.000 2.581) 3.070 8.235 ( -0.150 -0.000 -2.839) 2.843 8.376 ( -0.255 -0.000 0.589) 0.642 8.449 ( 0.499 0.000 -2.539) 2.587 8.616 ( -4.452 -0.000 3.271) 5.524 8.637 ( 1.889 0.000 1.031) 2.152 8.733 ( -2.063 -0.000 1.052) 2.316 8.908 ( -4.815 -0.000 -7.068) 8.552 12.195 ( -3.280 -0.000 7.629) 8.304 12.537 ( -6.392 -0.000 -7.196) 9.625 12.865 ( -1.031 -0.000 -0.827) 1.321 12.903 ( 3.167 0.000 -0.411) 3.194 12.939 ( 3.795 0.000 -1.409) 4.048 12.954 ( -3.718 -0.000 -5.903) 6.976 15.209 ( -5.746 -0.000 5.421) 7.900 15.308 ( -12.831 -0.000 2.951) 13.166 15.592 ( -22.484 -0.000 13.022) 25.982 15.620 ( -10.856 -0.000 8.555) 13.822 17.896 ( 14.324 0.000 8.384) 16.597 18.083 ( 2.132 0.000 0.898) 2.313 18.118 ( 4.044 0.000 -1.022) 4.171 18.462 ( 21.126 0.000 -21.845) 30.389 27.341 ( 2.766 0.000 1.530) 3.161 27.464 ( 6.625 0.000 -6.095) 9.003 27.893 ( -0.443 -0.000 -0.019) 0.443 27.895 ( -0.058 -0.000 -0.192) 0.201 ======================= Grid point 145 (49/84) ======================= q-point: ( 0.25 0.12 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 12.034 -8.422 13.067) 19.659 1.262 ( 5.580 -0.356 9.413) 10.948 1.511 ( -4.379 6.042 0.104) 7.463 1.729 ( -2.965 -3.982 -7.500) 8.994 1.811 ( -5.470 -3.912 -3.864) 7.756 1.993 ( -3.981 -4.347 -11.158) 12.620 2.224 ( -6.792 -1.928 8.402) 10.974 2.438 ( -3.921 -10.606 -0.501) 11.318 2.553 ( 13.443 -2.638 24.774) 28.309 2.590 ( -9.171 -0.018 5.924) 10.918 2.709 ( -8.319 1.822 -4.008) 9.412 2.834 ( 6.409 0.432 4.471) 7.827 3.018 ( 5.920 -3.026 0.117) 6.650 3.055 ( -0.556 0.121 5.218) 5.249 3.283 ( 8.001 2.841 -1.464) 8.615 3.348 ( 2.306 0.476 -1.897) 3.023 3.529 ( 0.128 1.492 0.838) 1.716 3.558 ( 0.858 1.434 -0.312) 1.700 3.702 ( -1.687 -5.804 4.248) 7.388 3.829 ( 7.779 -0.964 -4.343) 8.961 3.914 ( 1.304 -0.461 6.525) 6.670 4.037 ( -2.362 -2.089 -1.912) 3.687 4.356 ( -3.024 2.439 -1.200) 4.066 4.455 ( -3.314 -2.518 -3.016) 5.140 4.562 ( -2.695 6.325 4.622) 8.284 4.714 ( -3.981 7.389 2.026) 8.635 4.765 ( 4.648 0.973 -4.145) 6.304 4.936 ( -4.857 -0.799 -5.008) 7.022 5.058 ( 1.341 1.489 5.474) 5.829 5.525 ( -7.838 -1.574 -8.247) 11.486 5.571 ( -0.762 0.790 -1.185) 1.616 5.641 ( -1.937 -0.009 -3.063) 3.624 5.828 ( 0.974 1.261 1.685) 2.319 5.885 ( -0.547 0.756 0.333) 0.991 6.232 ( 2.834 -0.426 3.216) 4.308 6.328 ( 0.583 -0.198 -1.958) 2.053 7.737 ( 2.104 -0.150 2.053) 2.944 7.797 ( -0.454 0.343 0.589) 0.819 7.895 ( -3.299 0.328 1.189) 3.522 7.977 ( -2.523 -0.033 -4.004) 4.733 8.150 ( 2.128 -0.259 1.533) 2.636 8.234 ( -0.611 -0.259 -1.641) 1.771 8.364 ( 0.012 0.788 0.031) 0.789 8.431 ( 0.477 2.384 -2.306) 3.351 8.577 ( -5.111 -3.063 3.483) 6.902 8.664 ( 2.064 -0.201 0.728) 2.198 8.720 ( 0.711 0.834 0.108) 1.102 8.837 ( -5.202 0.286 -7.361) 9.018 12.154 ( -1.705 0.757 5.758) 6.052 12.447 ( -5.953 -0.029 -7.012) 9.198 12.827 ( -1.948 1.318 -0.554) 2.416 12.874 ( -2.456 2.325 -2.459) 4.181 12.974 ( 3.741 -1.818 -2.529) 4.868 13.027 ( 3.792 -2.154 -3.803) 5.786 15.021 ( -10.547 6.640 10.848) 16.523 15.114 ( -8.996 2.414 4.993) 10.568 15.468 ( -4.009 -1.140 4.254) 5.955 15.532 ( -4.782 -2.433 2.645) 5.982 17.969 ( 7.992 7.298 5.049) 11.942 18.048 ( 5.253 7.494 0.134) 9.153 18.299 ( 6.432 -10.229 3.711) 12.640 18.694 ( 4.558 -5.432 -15.116) 16.696 27.374 ( 2.011 0.019 2.093) 2.902 27.504 ( 2.641 2.334 -4.782) 5.940 27.894 ( -0.300 -0.582 -0.005) 0.655 27.905 ( 0.376 -0.844 -0.772) 1.204 ======================= Grid point 146 (50/84) ======================= q-point: ( 0.38 0.12 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( -2.144 5.358 9.006) 10.697 1.340 ( -9.465 7.379 -0.968) 12.041 1.639 ( 13.008 -10.459 6.058) 17.756 1.747 ( 0.779 -6.589 0.903) 6.696 1.809 ( -3.820 -5.010 -1.044) 6.387 2.109 ( -0.980 -8.026 -9.466) 12.450 2.197 ( -6.577 -4.113 8.189) 11.279 2.440 ( -9.780 0.065 0.503) 9.793 2.516 ( -2.145 -3.548 -0.382) 4.164 2.548 ( -8.260 0.908 -2.400) 8.650 2.772 ( 9.735 -2.109 9.922) 14.059 2.902 ( 4.304 3.590 1.709) 5.860 3.089 ( 6.444 -2.251 8.875) 11.196 3.181 ( 3.132 -5.669 6.188) 8.958 3.325 ( 3.220 2.639 0.294) 4.174 3.406 ( 5.721 -2.773 -2.140) 6.708 3.476 ( 0.468 1.603 3.290) 3.689 3.631 ( -0.022 -7.552 0.626) 7.578 3.767 ( 0.567 -4.223 7.779) 8.869 3.880 ( 2.121 -0.336 -0.691) 2.256 3.930 ( -0.851 0.660 0.396) 1.147 4.070 ( -0.117 -2.671 -4.753) 5.453 4.287 ( -4.524 -0.080 3.457) 5.694 4.380 ( -7.861 4.088 0.787) 8.895 4.443 ( -3.397 1.343 2.729) 4.560 4.585 ( -0.395 4.038 -3.291) 5.224 4.775 ( 0.266 3.233 -3.749) 4.958 4.870 ( -1.843 3.779 -5.216) 6.700 5.067 ( 3.719 0.588 3.618) 5.221 5.393 ( -7.459 4.305 -6.321) 10.683 5.552 ( -0.176 0.954 0.475) 1.079 5.611 ( -2.218 0.212 -3.298) 3.980 5.827 ( 1.298 0.777 1.502) 2.132 5.877 ( -0.008 0.397 -0.530) 0.662 6.281 ( 3.288 -0.288 2.544) 4.167 6.334 ( 0.709 0.467 -0.910) 1.244 7.755 ( -0.132 0.096 1.680) 1.688 7.779 ( -1.357 -0.468 1.074) 1.793 7.856 ( -1.516 0.043 1.305) 2.000 7.962 ( -0.888 -0.374 -4.139) 4.249 8.182 ( 2.305 0.058 0.428) 2.345 8.221 ( -1.053 0.237 0.598) 1.234 8.366 ( 0.465 -0.467 -2.222) 2.317 8.406 ( 0.246 1.490 -2.817) 3.196 8.559 ( -4.127 -2.746 2.176) 5.413 8.690 ( -0.375 -0.806 -1.092) 1.409 8.722 ( 1.085 0.863 0.663) 1.537 8.775 ( -1.635 0.684 -5.243) 5.534 12.126 ( -0.691 0.828 5.133) 5.246 12.398 ( -3.408 -1.620 -6.978) 7.932 12.785 ( -2.148 0.480 -0.310) 2.223 12.815 ( -2.614 0.934 -1.491) 3.151 13.038 ( 2.536 -0.813 -2.976) 3.994 13.104 ( 4.960 -0.127 -5.272) 7.240 14.850 ( -3.449 3.720 9.169) 10.479 14.975 ( -4.361 3.473 2.995) 6.329 15.456 ( -1.921 -1.978 3.817) 4.709 15.536 ( -1.590 -2.835 0.540) 3.295 17.952 ( 5.023 5.985 3.063) 8.393 18.015 ( 5.719 6.592 -0.307) 8.733 18.507 ( 3.202 -7.906 3.824) 9.348 18.763 ( -2.520 -2.900 -8.311) 9.156 27.390 ( 0.509 0.173 1.901) 1.976 27.485 ( 0.380 2.405 -2.763) 3.683 27.901 ( -0.064 -0.610 0.182) 0.640 27.922 ( 0.371 -0.671 -0.974) 1.240 ======================= Grid point 147 (51/84) ======================= q-point: ( 0.50 0.12 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( -4.856 4.008 7.977) 10.162 1.170 ( 4.800 -3.594 5.096) 7.869 1.780 ( -7.589 -2.928 0.525) 8.151 1.886 ( 3.278 -3.911 -4.602) 6.871 1.925 ( 8.576 -4.818 4.386) 10.770 2.108 ( -11.088 -0.647 7.169) 13.220 2.169 ( -3.907 -3.911 -2.325) 5.998 2.352 ( -3.944 -2.668 -2.950) 5.601 2.477 ( -1.224 -1.643 0.550) 2.121 2.548 ( -0.994 -2.857 3.111) 4.340 2.895 ( 2.526 1.962 0.223) 3.207 2.917 ( 7.746 -1.587 2.052) 8.168 3.168 ( 3.544 0.907 8.695) 9.433 3.197 ( 0.401 4.641 5.501) 7.209 3.359 ( 2.918 1.108 -2.700) 4.127 3.401 ( 0.381 2.011 -4.405) 4.857 3.639 ( 3.662 -8.940 7.329) 12.127 3.688 ( -4.616 -4.397 11.042) 12.750 3.854 ( -3.172 0.229 2.045) 3.781 3.889 ( 1.018 -0.524 5.120) 5.246 3.924 ( -1.198 -3.711 -4.505) 5.958 4.033 ( -3.939 2.621 -2.784) 5.489 4.248 ( -4.549 -1.378 1.522) 4.991 4.282 ( -0.782 -4.888 1.703) 5.235 4.411 ( -1.422 -0.134 1.951) 2.418 4.540 ( 0.941 3.854 -3.165) 5.076 4.693 ( -4.361 2.913 -2.693) 5.895 4.790 ( 1.292 3.881 -6.541) 7.714 5.150 ( 5.708 -2.552 0.197) 6.256 5.236 ( -2.312 6.162 -2.748) 7.132 5.537 ( -0.971 0.071 0.455) 1.075 5.590 ( -0.601 -0.412 -2.525) 2.628 5.832 ( 0.525 0.501 1.149) 1.359 5.876 ( 0.639 -0.142 -2.082) 2.182 6.309 ( 1.357 1.418 2.176) 2.931 6.343 ( 2.219 0.357 -0.270) 2.263 7.736 ( -2.216 -0.410 1.633) 2.784 7.776 ( -0.859 -0.806 -0.007) 1.178 7.856 ( 0.721 -0.399 1.763) 1.946 7.956 ( -0.801 -0.369 -3.524) 3.632 8.186 ( -0.504 0.910 1.432) 1.770 8.225 ( 1.846 -0.118 -0.265) 1.868 8.374 ( -0.678 -0.027 -3.547) 3.611 8.390 ( -0.288 0.537 -2.727) 2.794 8.559 ( -2.258 -3.032 0.864) 3.878 8.654 ( -5.325 -0.746 -3.635) 6.491 8.724 ( 1.852 1.227 2.219) 3.140 8.797 ( 3.614 -0.525 -2.808) 4.606 12.112 ( -0.032 0.283 5.371) 5.379 12.396 ( -1.761 -2.324 -7.478) 8.027 12.758 ( -1.944 -0.610 -0.008) 2.037 12.779 ( -2.292 -0.451 -0.720) 2.444 13.063 ( 1.175 0.751 -2.701) 3.040 13.158 ( 4.794 1.720 -6.754) 8.459 14.802 ( 0.535 0.617 7.356) 7.402 14.913 ( 0.312 0.722 2.912) 3.016 15.468 ( -0.810 -2.005 4.354) 4.862 15.564 ( 0.004 -2.156 0.005) 2.156 17.921 ( 2.817 5.105 2.710) 6.430 17.996 ( 5.587 6.124 -0.938) 8.343 18.602 ( -2.315 -2.777 2.469) 4.378 18.751 ( -3.978 -2.851 -4.674) 6.767 27.384 ( -0.841 0.241 1.450) 1.694 27.449 ( -0.831 1.754 -1.719) 2.593 27.909 ( -0.001 -0.358 0.348) 0.500 27.934 ( 0.342 -0.295 -0.927) 1.031 ======================= Grid point 148 (52/84) ======================= q-point: (-0.38 0.12 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( 5.510 -4.717 13.173) 15.038 1.383 ( 9.999 -6.973 -1.077) 12.237 1.678 ( -5.615 3.608 7.531) 10.063 1.838 ( -6.099 5.274 5.498) 9.759 1.996 ( -0.163 -0.204 -7.246) 7.251 2.070 ( -2.660 -2.300 -3.927) 5.271 2.137 ( -8.250 -5.675 6.041) 11.694 2.404 ( -0.756 -4.911 -0.016) 4.969 2.524 ( 0.268 -4.629 2.718) 5.374 2.619 ( 4.094 -3.620 -0.032) 5.464 2.888 ( 0.340 2.397 3.367) 4.147 2.990 ( 5.038 7.484 6.386) 11.053 3.126 ( -0.028 0.641 -0.922) 1.123 3.191 ( 3.930 2.207 7.619) 8.852 3.294 ( -3.570 3.564 -2.395) 5.584 3.436 ( 5.501 1.318 -5.614) 7.970 3.612 ( -1.896 9.153 10.807) 14.289 3.709 ( -5.115 -0.988 4.288) 6.747 3.783 ( -5.205 0.354 0.969) 5.307 3.839 ( -1.548 -1.314 4.315) 4.768 3.929 ( -1.128 4.129 -1.210) 4.448 4.007 ( -4.224 -5.775 -4.344) 8.370 4.298 ( 0.507 -3.648 2.054) 4.217 4.358 ( -0.503 1.178 3.562) 3.786 4.366 ( -0.664 -2.593 -0.096) 2.678 4.485 ( 0.095 2.413 -0.592) 2.486 4.646 ( -3.582 -4.322 -3.864) 6.815 4.819 ( 2.133 -3.237 -8.535) 9.374 5.127 ( 1.283 4.147 3.110) 5.340 5.338 ( 6.978 -8.410 -2.415) 11.191 5.529 ( -0.797 -0.842 0.936) 1.490 5.608 ( 0.602 -1.653 -2.682) 3.207 5.827 ( 0.022 0.427 1.577) 1.634 5.895 ( 1.382 -0.063 -3.572) 3.831 6.286 ( 0.182 2.556 2.885) 3.859 6.369 ( 2.612 0.718 -0.708) 2.800 7.714 ( -2.050 -0.415 1.844) 2.788 7.778 ( -0.756 -0.646 -0.837) 1.300 7.879 ( 0.892 -1.015 1.613) 2.104 7.956 ( -0.378 -0.965 -2.867) 3.049 8.165 ( -0.458 0.835 2.571) 2.741 8.251 ( 1.969 0.222 -1.426) 2.441 8.350 ( -1.892 0.266 -3.899) 4.342 8.373 ( -0.934 0.956 -3.352) 3.608 8.575 ( -2.941 -2.585 -0.044) 3.915 8.617 ( -2.372 -2.323 -1.376) 3.594 8.734 ( 2.442 1.013 3.437) 4.336 8.861 ( 3.457 -1.306 -4.144) 5.553 12.118 ( 0.389 -0.655 5.493) 5.546 12.416 ( -0.762 -2.741 -8.337) 8.809 12.755 ( -1.191 -1.876 0.182) 2.230 12.769 ( -1.391 -1.608 -0.252) 2.141 13.047 ( -0.174 2.260 -1.921) 2.971 13.177 ( 3.643 3.210 -7.701) 9.104 14.840 ( 2.861 -2.909 8.359) 9.301 14.966 ( 3.643 -4.070 3.028) 6.245 15.494 ( 0.302 -2.004 5.380) 5.749 15.601 ( 1.354 -1.646 0.405) 2.170 17.868 ( 0.372 4.939 2.884) 5.731 17.968 ( 4.728 6.976 -1.906) 8.640 18.530 ( -7.213 2.319 4.212) 8.669 18.754 ( -3.254 -2.662 -6.422) 7.676 27.362 ( -1.740 0.397 1.050) 2.071 27.410 ( -1.737 1.297 -1.272) 2.513 27.912 ( 0.006 -0.018 0.439) 0.439 27.941 ( 0.355 0.034 -1.008) 1.069 ======================= Grid point 149 (53/84) ======================= q-point: (-0.25 0.12 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 7.157 1.866 14.722) 16.476 1.469 ( 0.494 -0.083 11.776) 11.787 1.542 ( -1.650 7.985 8.076) 11.476 1.856 ( 5.693 -9.301 -4.097) 11.649 1.970 ( -2.448 0.833 -7.570) 8.000 1.985 ( -2.996 4.685 -11.292) 12.587 2.149 ( -7.897 -6.233 8.865) 13.409 2.420 ( -4.307 -2.290 8.180) 9.524 2.606 ( 0.931 -4.218 5.401) 6.916 2.671 ( -1.520 8.682 8.444) 12.206 2.783 ( -0.304 -0.315 -0.828) 0.937 2.952 ( 4.365 2.037 3.383) 5.886 3.159 ( 3.372 1.813 -5.387) 6.608 3.199 ( 4.639 5.623 0.277) 7.295 3.244 ( 0.692 -0.767 1.925) 2.185 3.412 ( 0.017 14.416 5.726) 15.511 3.444 ( -2.287 3.731 1.372) 4.586 3.568 ( -3.854 4.619 -2.817) 6.642 3.773 ( 0.475 0.265 -0.926) 1.074 3.854 ( -1.420 -0.286 3.064) 3.389 3.867 ( 0.347 1.241 -0.451) 1.365 3.996 ( -6.592 -2.520 -3.066) 7.695 4.305 ( 0.395 -0.697 5.345) 5.405 4.354 ( 0.094 -5.388 0.458) 5.409 4.445 ( -1.815 -4.366 0.432) 4.748 4.479 ( 0.160 -1.374 -1.194) 1.827 4.695 ( -1.232 -5.005 -2.610) 5.777 4.874 ( -0.154 -1.852 -8.382) 8.586 5.142 ( 2.914 -1.252 8.418) 8.996 5.523 ( 0.675 -2.100 1.753) 2.818 5.593 ( 3.920 -10.045 -4.760) 11.787 5.645 ( 0.315 -2.516 -3.467) 4.296 5.821 ( 0.118 0.465 1.132) 1.230 5.900 ( 0.778 1.659 -4.044) 4.439 6.244 ( -0.097 2.775 3.843) 4.741 6.388 ( 2.049 1.004 -2.026) 3.051 7.695 ( -1.218 0.019 1.881) 2.241 7.769 ( -0.961 0.365 -1.477) 1.799 7.909 ( 0.401 -1.866 1.762) 2.598 7.981 ( 0.475 -2.219 -1.980) 3.012 8.151 ( 0.131 0.774 3.087) 3.185 8.269 ( 1.444 0.641 -2.155) 2.672 8.319 ( -2.063 0.017 -3.555) 4.110 8.352 ( -0.785 -0.441 -3.388) 3.506 8.574 ( -1.894 -2.195 1.307) 3.180 8.637 ( -0.856 -2.032 -1.165) 2.493 8.762 ( 2.547 -0.313 3.912) 4.679 8.921 ( 2.160 -1.551 -5.179) 5.821 12.142 ( 0.484 -1.794 5.959) 6.242 12.466 ( 0.342 -4.261 -9.336) 10.268 12.781 ( -0.285 -2.629 0.216) 2.653 12.790 ( -0.129 -2.391 -0.123) 2.397 12.994 ( -1.073 3.337 -0.428) 3.531 13.158 ( 1.910 4.066 -8.243) 9.388 14.972 ( 3.685 -8.494 10.173) 13.756 15.117 ( 3.923 -8.407 3.213) 9.817 15.548 ( 1.856 -3.988 8.018) 9.145 15.660 ( 2.784 -3.168 2.471) 4.888 17.778 ( -2.242 5.192 2.955) 6.381 17.898 ( 1.693 8.378 -2.808) 8.997 18.377 ( -5.942 5.366 6.140) 10.090 18.718 ( -3.455 2.025 -10.716) 11.440 27.328 ( -1.874 0.645 0.737) 2.115 27.364 ( -1.998 1.369 -0.982) 2.614 27.910 ( 0.039 0.237 0.441) 0.502 27.942 ( 0.299 0.432 -1.205) 1.315 ======================= Grid point 150 (54/84) ======================= q-point: (-0.12 0.12 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( -0.000 11.861 19.576) 22.889 1.296 ( -0.000 18.133 13.447) 22.575 1.660 ( 0.000 -9.459 10.681) 14.267 1.830 ( -0.000 10.121 -13.382) 16.779 1.880 ( -0.000 6.425 -13.729) 15.158 2.089 ( -0.000 4.146 27.739) 28.047 2.136 ( 0.000 -12.915 -10.341) 16.545 2.407 ( 0.000 -1.158 17.867) 17.904 2.545 ( 0.000 -3.648 0.726) 3.720 2.688 ( 0.000 -4.191 5.690) 7.067 2.843 ( 0.000 -3.453 -2.287) 4.142 2.994 ( 0.000 -1.348 1.377) 1.926 3.078 ( -0.000 13.090 4.650) 13.891 3.153 ( -0.000 7.181 -6.098) 9.421 3.172 ( -0.000 10.025 -5.459) 11.415 3.297 ( -0.000 0.713 -1.398) 1.569 3.345 ( -0.000 1.355 6.638) 6.775 3.510 ( -0.000 1.268 -2.334) 2.656 3.685 ( -0.000 8.001 -2.860) 8.497 3.842 ( -0.000 2.630 -3.667) 4.513 3.903 ( 0.000 -2.620 1.756) 3.154 3.963 ( 0.000 -1.599 -1.127) 1.957 4.366 ( 0.000 -6.390 5.348) 8.332 4.453 ( 0.000 -0.488 1.267) 1.358 4.511 ( 0.000 -12.856 3.375) 13.292 4.517 ( 0.000 -2.685 -1.800) 3.233 4.725 ( -0.000 0.275 -1.684) 1.706 4.914 ( 0.000 -4.674 -5.869) 7.503 5.178 ( -0.000 0.565 9.415) 9.432 5.540 ( 0.000 -0.634 2.577) 2.654 5.666 ( 0.000 -1.121 -3.524) 3.698 5.781 ( 0.000 -6.705 -4.164) 7.893 5.807 ( -0.000 3.004 -8.223) 8.755 5.882 ( 0.000 -1.507 0.165) 1.516 6.207 ( -0.000 1.732 3.608) 4.002 6.384 ( -0.000 1.830 -4.008) 4.406 7.684 ( -0.000 0.332 1.669) 1.702 7.748 ( -0.000 1.079 -1.424) 1.786 7.944 ( 0.000 -2.157 2.294) 3.149 8.026 ( 0.000 -2.794 -1.141) 3.018 8.141 ( -0.000 0.922 2.359) 2.532 8.259 ( -0.000 1.415 -2.893) 3.221 8.326 ( 0.000 -2.490 -1.720) 3.026 8.368 ( 0.000 -2.188 -2.688) 3.466 8.591 ( 0.000 -1.465 1.662) 2.216 8.650 ( 0.000 -0.701 -0.762) 1.036 8.797 ( 0.000 -1.270 3.310) 3.545 8.959 ( 0.000 -1.299 -5.665) 5.812 12.184 ( 0.000 -3.145 7.371) 8.014 12.546 ( 0.000 -5.198 -10.045) 11.311 12.819 ( 0.000 -2.372 0.210) 2.381 12.828 ( 0.000 -2.152 -0.184) 2.160 12.933 ( -0.000 3.031 1.199) 3.259 13.107 ( -0.000 4.219 -8.275) 9.288 15.148 ( 0.000 -9.325 8.020) 12.299 15.285 ( 0.000 -8.630 1.147) 8.706 15.677 ( 0.000 -9.211 12.976) 15.912 15.814 ( 0.000 -16.450 8.177) 18.370 17.671 ( -0.000 4.909 2.299) 5.420 17.769 ( -0.000 8.278 -2.447) 8.633 18.236 ( -0.000 7.662 4.979) 9.137 18.590 ( -0.000 11.776 -14.252) 18.488 27.302 ( -0.000 0.659 0.551) 0.859 27.325 ( -0.000 1.458 -0.569) 1.565 27.906 ( -0.000 0.352 0.321) 0.477 27.933 ( -0.000 1.020 -1.238) 1.604 ======================= Grid point 153 (55/84) ======================= q-point: ( 0.25 0.25 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( -0.825 -0.000 6.365) 6.418 1.372 ( 14.137 0.000 11.022) 17.926 1.480 ( -10.421 -0.000 1.004) 10.469 1.605 ( 1.208 0.000 -1.378) 1.832 1.761 ( -13.798 -0.000 -5.055) 14.695 1.823 ( 3.358 0.000 -3.415) 4.790 2.185 ( -10.686 -0.000 3.713) 11.313 2.291 ( 6.365 0.000 -1.649) 6.576 2.486 ( -5.118 -0.000 2.994) 5.930 2.595 ( -7.642 -0.000 -1.074) 7.717 2.762 ( 13.594 0.000 15.512) 20.625 2.948 ( 8.929 0.000 6.559) 11.079 3.008 ( 0.125 0.000 4.803) 4.805 3.087 ( 3.068 0.000 -0.082) 3.069 3.384 ( 1.087 0.000 -2.397) 2.632 3.393 ( 5.566 0.000 -4.240) 6.997 3.529 ( -7.017 -0.000 5.758) 9.077 3.539 ( -0.365 -0.000 4.317) 4.333 3.691 ( 7.552 0.000 8.110) 11.082 3.871 ( -1.492 -0.000 2.956) 3.312 3.957 ( -5.780 -0.000 -3.210) 6.612 3.981 ( 8.842 0.000 -3.244) 9.418 4.334 ( -8.273 -0.000 -1.942) 8.498 4.360 ( -2.990 -0.000 -6.208) 6.890 4.514 ( -10.114 -0.000 5.664) 11.592 4.676 ( -8.671 -0.000 -0.902) 8.718 4.863 ( 6.204 0.000 -4.596) 7.721 4.887 ( 0.322 0.000 -4.045) 4.057 5.105 ( 2.528 0.000 3.966) 4.703 5.402 ( -6.789 -0.000 -5.309) 8.618 5.578 ( -0.353 -0.000 -0.534) 0.640 5.608 ( -3.114 -0.000 -1.344) 3.391 5.855 ( 1.633 0.000 1.007) 1.918 5.889 ( 0.269 0.000 0.621) 0.677 6.276 ( 4.062 0.000 2.624) 4.836 6.342 ( 1.427 0.000 -1.345) 1.961 7.756 ( 0.536 0.000 1.263) 1.372 7.768 ( -3.680 -0.000 1.453) 3.956 7.860 ( -1.832 -0.000 1.044) 2.108 7.951 ( -0.854 -0.000 -3.870) 3.964 8.183 ( 2.946 0.000 0.079) 2.947 8.223 ( -0.782 -0.000 -0.150) 0.796 8.368 ( -0.288 -0.000 1.054) 1.093 8.459 ( 0.061 0.000 -2.314) 2.315 8.485 ( -3.898 -0.000 1.418) 4.148 8.669 ( -1.579 -0.000 -2.698) 3.126 8.738 ( 1.170 0.000 0.564) 1.298 8.787 ( -1.779 -0.000 -5.224) 5.519 12.143 ( -0.708 -0.000 4.322) 4.380 12.367 ( -5.036 -0.000 -5.430) 7.406 12.792 ( -3.985 -0.000 -0.674) 4.042 12.829 ( -5.229 -0.000 -2.028) 5.609 13.028 ( 5.518 0.000 -2.341) 5.994 13.102 ( 7.569 0.000 -5.781) 9.525 14.950 ( -6.848 -0.000 11.866) 13.700 15.028 ( -5.696 -0.000 4.417) 7.208 15.429 ( -1.660 -0.000 1.063) 1.971 15.455 ( -2.726 -0.000 1.539) 3.131 18.157 ( 4.057 0.000 6.561) 7.713 18.171 ( 4.753 0.000 6.874) 8.357 18.262 ( 6.355 0.000 -2.503) 6.830 18.685 ( -0.164 -0.000 -14.267) 14.268 27.395 ( 0.807 0.000 2.592) 2.715 27.535 ( -0.517 -0.000 -4.445) 4.475 27.888 ( 0.121 0.000 0.216) 0.248 27.908 ( 0.843 0.000 -1.007) 1.313 ======================= Grid point 154 (56/84) ======================= q-point: ( 0.38 0.25 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( -4.727 5.276 6.944) 9.920 1.301 ( -13.444 5.490 -0.065) 14.522 1.536 ( -7.384 -7.280 5.348) 11.667 1.672 ( 6.072 -7.992 2.809) 10.422 1.754 ( 3.669 -6.720 2.840) 8.166 1.939 ( 4.803 -3.521 0.222) 5.960 2.066 ( -9.781 -4.688 5.863) 12.329 2.402 ( 3.367 2.197 -3.800) 5.532 2.459 ( 1.284 -2.015 0.630) 2.471 2.490 ( -3.884 1.194 -5.816) 7.095 2.880 ( 6.768 1.216 10.719) 12.735 2.981 ( -0.366 1.967 5.412) 5.770 3.127 ( 9.084 -5.048 6.408) 12.209 3.165 ( 4.427 -2.375 3.283) 6.001 3.379 ( 0.106 0.542 -1.466) 1.566 3.420 ( -2.341 -0.258 -1.976) 3.074 3.497 ( 2.104 -2.315 3.774) 4.901 3.541 ( -1.697 -1.919 4.646) 5.305 3.759 ( 1.990 1.252 6.705) 7.105 3.859 ( -3.579 -1.323 2.198) 4.403 3.914 ( 2.099 -1.778 -3.408) 4.379 4.086 ( 4.369 0.703 -4.436) 6.266 4.192 ( -9.538 0.089 0.099) 9.539 4.265 ( -13.143 0.186 -3.735) 13.664 4.404 ( -3.529 -0.062 2.344) 4.237 4.568 ( -5.347 0.536 -4.790) 7.198 4.855 ( 1.310 4.827 -1.048) 5.110 4.927 ( 2.787 1.922 -4.068) 5.293 5.140 ( 4.740 0.845 3.856) 6.168 5.335 ( -4.808 -0.357 -2.253) 5.322 5.551 ( -2.667 0.684 -0.131) 2.756 5.572 ( -2.446 -0.604 -1.747) 3.066 5.868 ( 1.836 1.364 0.584) 2.361 5.889 ( 0.534 0.765 0.419) 1.023 6.332 ( 4.144 0.190 1.822) 4.531 6.359 ( 1.632 0.512 -0.523) 1.789 7.719 ( -3.857 -0.507 1.030) 4.024 7.748 ( -2.078 -0.726 -0.523) 2.262 7.856 ( 1.060 0.177 1.810) 2.105 7.947 ( -0.485 -0.228 -2.704) 2.757 8.209 ( -0.994 0.330 2.471) 2.684 8.225 ( 3.271 0.110 -1.172) 3.476 8.365 ( 0.036 -0.129 -1.061) 1.070 8.425 ( -1.143 1.518 -2.065) 2.806 8.479 ( -1.880 -2.056 -0.783) 2.894 8.627 ( -5.092 -0.837 -6.062) 7.961 8.751 ( 1.384 0.533 1.465) 2.085 8.792 ( 2.036 0.047 -1.818) 2.730 12.132 ( -0.137 0.712 3.955) 4.020 12.328 ( -2.601 -1.582 -4.757) 5.647 12.740 ( -4.016 -0.484 -0.439) 4.069 12.762 ( -4.936 -0.471 -1.247) 5.113 13.093 ( 4.821 0.932 -2.552) 5.534 13.197 ( 7.107 0.733 -7.832) 10.601 14.868 ( -1.456 2.971 9.839) 10.381 14.964 ( -2.602 1.153 4.283) 5.142 15.408 ( -1.350 -0.846 2.019) 2.572 15.468 ( -0.978 -3.586 0.072) 3.718 18.126 ( 3.599 7.461 6.231) 10.366 18.177 ( 4.620 4.335 1.919) 6.620 18.425 ( 3.216 -7.328 0.306) 8.008 18.672 ( -4.505 -1.982 -9.738) 10.911 27.395 ( -0.396 0.301 2.372) 2.423 27.507 ( -1.456 1.420 -3.098) 3.706 27.894 ( 0.299 -0.399 0.381) 0.627 27.922 ( 0.648 -0.343 -1.052) 1.282 ======================= Grid point 155 (57/84) ======================= q-point: ( 0.50 0.25 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( -9.412 0.901 8.125) 12.467 1.188 ( 4.664 -3.353 3.337) 6.643 1.563 ( -7.981 -8.720 7.462) 13.979 1.755 ( -7.759 -8.863 0.666) 11.798 1.929 ( -8.416 -1.695 8.457) 12.051 1.987 ( 8.858 -5.362 4.201) 11.174 2.104 ( 0.992 -2.267 -2.972) 3.868 2.362 ( 3.122 4.218 -5.241) 7.417 2.434 ( -1.418 -0.820 2.035) 2.613 2.549 ( 5.030 -0.284 -0.555) 5.068 2.956 ( 2.570 2.503 3.330) 4.895 2.961 ( 3.260 -2.893 5.738) 7.205 3.195 ( -1.794 1.106 5.089) 5.508 3.259 ( 2.767 -0.027 4.477) 5.263 3.382 ( -1.036 0.297 -1.421) 1.783 3.453 ( 4.166 -3.181 -1.318) 5.405 3.546 ( -2.629 -4.319 6.691) 8.386 3.584 ( 1.362 -4.185 2.639) 5.131 3.776 ( -0.662 -2.874 -0.014) 2.950 3.827 ( -3.434 -2.444 -2.331) 4.816 3.945 ( -4.253 4.117 1.981) 6.242 4.008 ( -4.327 0.946 -2.084) 4.895 4.138 ( -3.058 -4.253 2.149) 5.662 4.209 ( 1.255 -3.998 -2.094) 4.684 4.373 ( -2.988 -0.651 0.023) 3.058 4.516 ( -3.661 -0.955 -6.114) 7.190 4.771 ( 0.384 7.579 1.548) 7.745 4.887 ( 1.074 5.864 -4.033) 7.197 5.208 ( 5.250 -0.306 2.572) 5.854 5.276 ( -1.465 2.121 -0.022) 2.578 5.509 ( -3.022 -0.477 0.469) 3.095 5.561 ( -1.348 -1.432 -2.458) 3.147 5.861 ( 0.841 1.948 0.709) 2.237 5.887 ( 0.961 0.365 -0.989) 1.427 6.355 ( 1.478 1.779 1.438) 2.723 6.386 ( 3.143 0.324 0.222) 3.167 7.686 ( -2.976 -1.167 0.846) 3.307 7.739 ( -1.840 -1.606 -1.603) 2.921 7.870 ( 1.293 0.242 1.976) 2.374 7.942 ( -0.542 -0.148 -1.838) 1.922 8.188 ( -0.844 0.601 4.108) 4.237 8.264 ( 3.284 0.551 -2.394) 4.101 8.366 ( -0.693 0.203 -3.828) 3.896 8.393 ( -0.626 0.781 -2.088) 2.315 8.490 ( -1.596 -2.418 -1.261) 3.159 8.570 ( -4.903 -0.964 -5.138) 7.167 8.760 ( 1.377 0.697 2.503) 2.941 8.829 ( 2.506 -0.684 -1.794) 3.156 12.121 ( 0.148 0.718 4.411) 4.471 12.336 ( -1.196 -2.414 -5.289) 5.936 12.705 ( -3.147 -1.371 -0.100) 3.434 12.719 ( -3.703 -1.561 -0.645) 4.070 13.121 ( 3.072 2.459 -2.337) 4.577 13.260 ( 5.345 2.075 -9.363) 10.979 14.828 ( 0.806 1.754 8.264) 8.486 14.932 ( 0.500 0.941 4.107) 4.243 15.421 ( -0.798 -2.484 3.626) 4.467 15.519 ( 0.049 -3.733 -0.422) 3.757 18.059 ( 2.550 6.846 5.354) 9.057 18.177 ( 6.542 5.394 0.311) 8.484 18.520 ( -2.451 -2.794 -0.659) 3.775 18.635 ( -5.116 -3.430 -5.611) 8.332 27.378 ( -1.004 0.586 1.927) 2.250 27.463 ( -1.329 1.791 -2.193) 3.128 27.904 ( 0.204 -0.370 0.509) 0.662 27.934 ( 0.366 -0.354 -0.959) 1.086 ======================= Grid point 156 (58/84) ======================= q-point: (-0.38 0.25 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 2.575 -8.742 12.098) 15.146 1.395 ( 9.113 -9.366 -1.015) 13.107 1.579 ( -6.602 -6.884 8.333) 12.665 1.731 ( -8.253 1.093 10.666) 13.530 1.852 ( -8.048 -6.631 -0.051) 10.428 2.079 ( 2.691 3.225 6.767) 7.964 2.100 ( -1.407 0.819 -6.739) 6.932 2.373 ( 2.472 0.510 -1.024) 2.723 2.461 ( -0.074 -3.485 3.723) 5.100 2.650 ( 6.731 -2.246 -4.806) 8.570 2.954 ( 3.590 3.426 3.076) 5.838 3.040 ( -0.711 -4.729 5.175) 7.046 3.103 ( -5.863 4.534 5.147) 9.023 3.241 ( -1.769 1.926 -3.201) 4.133 3.361 ( 4.099 2.164 5.174) 6.947 3.551 ( 5.054 -0.640 -1.029) 5.197 3.581 ( -1.785 -2.605 6.960) 7.643 3.653 ( -0.982 -4.922 2.102) 5.441 3.758 ( -4.609 3.389 5.305) 7.802 3.803 ( -2.516 3.365 -2.653) 4.969 3.858 ( -2.145 -4.916 -2.730) 6.018 3.973 ( -0.748 -0.273 -2.868) 2.977 4.247 ( 2.389 -5.293 2.873) 6.479 4.284 ( 0.039 -4.635 -0.818) 4.707 4.351 ( -2.093 -2.456 -0.752) 3.314 4.487 ( -3.529 -1.335 -5.971) 7.064 4.640 ( -0.118 9.159 3.369) 9.759 4.827 ( 0.879 2.182 -7.192) 7.566 5.202 ( 0.481 3.883 3.693) 5.380 5.324 ( 4.448 -3.996 0.198) 5.983 5.491 ( -1.964 -1.574 1.374) 2.867 5.580 ( -0.296 -2.318 -2.929) 3.747 5.841 ( 0.189 1.361 1.585) 2.098 5.904 ( 0.943 -0.679 -3.106) 3.316 6.333 ( 0.567 2.756 2.532) 3.785 6.413 ( 1.974 0.686 -0.276) 2.108 7.674 ( -1.656 -1.328 1.125) 2.403 7.747 ( -0.918 -1.809 -2.264) 3.040 7.880 ( 0.503 0.010 1.948) 2.012 7.941 ( -0.164 -0.465 -1.454) 1.536 8.171 ( -0.275 0.586 4.682) 4.726 8.291 ( 2.279 0.982 -3.223) 4.067 8.341 ( -0.622 1.077 -4.645) 4.809 8.374 ( -1.266 1.037 -3.737) 4.079 8.497 ( -2.593 -2.523 -0.748) 3.695 8.555 ( -1.134 -2.604 -2.598) 3.849 8.767 ( 1.065 0.473 3.412) 3.605 8.873 ( 1.643 -1.407 -2.975) 3.678 12.117 ( 0.209 0.077 4.762) 4.767 12.363 ( -0.629 -2.670 -6.505) 7.060 12.702 ( -1.570 -2.380 0.206) 2.859 12.713 ( -1.757 -2.528 -0.318) 3.095 13.102 ( 1.127 3.630 -1.688) 4.159 13.273 ( 2.777 3.335 -10.012) 10.912 14.836 ( 1.224 -1.007 8.300) 8.450 14.954 ( 1.594 -2.000 3.810) 4.589 15.456 ( -0.158 -2.901 5.133) 5.898 15.576 ( 0.554 -3.186 -0.255) 3.244 17.980 ( 1.257 7.145 5.395) 9.041 18.175 ( 7.309 8.190 -2.960) 11.369 18.447 ( -7.695 0.370 2.892) 8.229 18.658 ( -2.179 -4.394 -6.214) 7.917 27.353 ( -0.961 0.891 1.539) 2.022 27.419 ( -0.890 1.994 -1.673) 2.751 27.910 ( 0.062 -0.198 0.584) 0.620 27.942 ( 0.186 -0.266 -0.977) 1.029 ======================= Grid point 157 (59/84) ======================= q-point: (-0.25 0.25 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( 0.000 -12.346 10.993) 16.531 1.549 ( -0.000 10.010 13.213) 16.576 1.559 ( 0.000 -0.797 14.150) 14.172 1.704 ( 0.000 -14.586 -8.208) 16.737 1.889 ( 0.000 -3.931 -4.003) 5.610 2.048 ( 0.000 -0.061 11.371) 11.371 2.059 ( -0.000 3.504 -10.545) 11.112 2.380 ( -0.000 0.211 0.647) 0.680 2.529 ( 0.000 -5.330 4.684) 7.096 2.739 ( 0.000 -2.610 -6.824) 7.306 2.879 ( -0.000 13.192 10.211) 16.682 2.977 ( -0.000 0.864 4.432) 4.516 3.114 ( 0.000 -5.793 1.889) 6.093 3.217 ( 0.000 -0.496 -6.555) 6.574 3.387 ( -0.000 4.193 6.916) 8.088 3.483 ( -0.000 6.302 4.718) 7.872 3.604 ( -0.000 3.175 -1.764) 3.632 3.626 ( -0.000 9.289 10.039) 13.677 3.746 ( 0.000 -4.518 -7.667) 8.899 3.780 ( 0.000 -4.495 4.325) 6.238 3.894 ( 0.000 -3.126 -0.996) 3.281 3.928 ( -0.000 4.567 -1.751) 4.891 4.295 ( 0.000 -2.158 -1.115) 2.429 4.364 ( -0.000 4.690 -2.237) 5.196 4.364 ( 0.000 -5.009 1.844) 5.338 4.468 ( 0.000 -0.583 -3.222) 3.274 4.587 ( 0.000 -5.102 2.496) 5.680 4.843 ( 0.000 -2.290 -9.194) 9.475 5.160 ( -0.000 1.827 6.850) 7.090 5.458 ( 0.000 -9.087 -2.080) 9.322 5.503 ( 0.000 -1.758 2.113) 2.748 5.615 ( 0.000 -2.245 -3.278) 3.973 5.828 ( -0.000 0.577 2.143) 2.219 5.919 ( 0.000 -0.047 -4.629) 4.629 6.291 ( -0.000 3.178 3.547) 4.762 6.416 ( -0.000 0.769 -1.075) 1.322 7.680 ( 0.000 -0.832 1.586) 1.791 7.762 ( 0.000 -0.746 -2.303) 2.420 7.889 ( 0.000 -0.939 2.002) 2.211 7.955 ( 0.000 -1.458 -1.497) 2.089 8.162 ( -0.000 0.554 4.380) 4.415 8.295 ( -0.000 0.320 -3.882) 3.895 8.315 ( -0.000 2.190 -3.250) 3.920 8.345 ( -0.000 0.365 -4.701) 4.715 8.521 ( 0.000 -2.846 0.864) 2.975 8.593 ( 0.000 -2.886 -2.023) 3.525 8.773 ( 0.000 -0.127 3.907) 3.909 8.909 ( 0.000 -1.745 -4.177) 4.527 12.124 ( 0.000 -0.858 5.133) 5.204 12.405 ( 0.000 -3.545 -7.990) 8.742 12.734 ( 0.000 -2.987 0.300) 3.002 12.745 ( 0.000 -3.003 -0.270) 3.015 13.048 ( -0.000 4.114 -0.745) 4.181 13.235 ( -0.000 4.067 -9.660) 10.481 14.890 ( 0.000 -4.882 9.487) 10.669 15.028 ( 0.000 -5.994 3.434) 6.908 15.502 ( 0.000 -3.246 6.594) 7.349 15.628 ( 0.000 -3.020 0.679) 3.096 17.874 ( -0.000 7.713 4.795) 9.083 18.077 ( -0.000 11.206 -5.047) 12.290 18.379 ( -0.000 1.228 6.683) 6.795 18.693 ( 0.000 -2.102 -8.565) 8.820 27.330 ( -0.000 1.084 1.208) 1.623 27.381 ( -0.000 2.115 -1.277) 2.470 27.912 ( 0.000 -0.001 0.581) 0.581 27.946 ( 0.000 -0.052 -1.106) 1.107 ======================= Grid point 162 (60/84) ======================= q-point: ( 0.38 0.38 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( -17.731 -0.000 6.158) 18.770 1.188 ( -6.780 -0.000 -0.952) 6.847 1.437 ( -3.302 -0.000 8.166) 8.809 1.515 ( -5.830 -0.000 6.510) 8.739 1.826 ( -0.730 -0.000 4.546) 4.604 1.919 ( 4.223 0.000 16.132) 16.676 2.051 ( 8.227 0.000 -6.159) 10.277 2.423 ( -1.027 -0.000 1.900) 2.160 2.455 ( 1.658 0.000 -1.238) 2.070 2.574 ( 9.661 0.000 -10.713) 14.426 2.957 ( -2.313 -0.000 11.980) 12.201 2.968 ( 3.314 0.000 7.571) 8.264 3.194 ( 2.167 0.000 2.664) 3.434 3.215 ( 7.498 0.000 3.788) 8.400 3.362 ( -1.423 -0.000 -2.644) 3.003 3.363 ( -2.475 -0.000 2.609) 3.596 3.482 ( -4.130 -0.000 5.133) 6.588 3.516 ( 2.302 0.000 -3.689) 4.348 3.764 ( -2.769 -0.000 0.505) 2.814 3.808 ( -2.189 -0.000 0.002) 2.189 3.973 ( 6.084 0.000 2.048) 6.420 4.034 ( -12.583 -0.000 -2.519) 12.833 4.073 ( -12.206 -0.000 -2.501) 12.460 4.176 ( 5.710 0.000 -2.973) 6.438 4.361 ( -2.866 -0.000 -0.075) 2.867 4.506 ( -3.896 -0.000 -5.493) 6.734 4.918 ( 1.441 0.000 -0.117) 1.446 4.972 ( 1.462 0.000 -2.642) 3.020 5.209 ( 4.793 0.000 3.880) 6.167 5.278 ( -2.793 -0.000 1.843) 3.346 5.501 ( -4.476 -0.000 0.630) 4.520 5.538 ( -2.374 -0.000 -1.712) 2.927 5.904 ( 1.715 0.000 -0.240) 1.731 5.906 ( 0.687 0.000 0.803) 1.057 6.385 ( 1.538 0.000 0.046) 1.538 6.388 ( 3.729 0.000 0.966) 3.852 7.665 ( -3.184 -0.000 0.252) 3.194 7.709 ( -2.429 -0.000 -1.842) 3.049 7.877 ( 1.508 0.000 1.840) 2.379 7.940 ( -0.388 -0.000 -1.294) 1.351 8.197 ( -0.946 -0.000 4.935) 5.025 8.275 ( 3.926 0.000 -2.728) 4.781 8.363 ( -0.111 -0.000 -1.961) 1.964 8.417 ( -1.428 -0.000 -1.963) 2.428 8.451 ( -0.651 -0.000 -2.584) 2.665 8.552 ( -5.031 -0.000 -6.948) 8.578 8.772 ( 1.119 0.000 1.990) 2.283 8.819 ( 1.985 0.000 -1.031) 2.237 12.139 ( 0.135 0.000 3.352) 3.355 12.292 ( -0.940 -0.000 -3.487) 3.612 12.682 ( -3.650 -0.000 -0.292) 3.662 12.692 ( -4.481 -0.000 -0.636) 4.526 13.166 ( 4.207 0.000 -3.055) 5.199 13.292 ( 5.802 0.000 -9.628) 11.241 14.891 ( 0.604 0.000 10.291) 10.309 14.945 ( -1.021 -0.000 5.397) 5.493 15.397 ( -0.853 -0.000 0.268) 0.894 15.419 ( -0.385 -0.000 0.272) 0.472 18.204 ( -1.006 -0.000 9.181) 9.236 18.255 ( 2.871 0.000 4.002) 4.926 18.423 ( 5.094 0.000 -4.281) 6.654 18.599 ( -4.429 -0.000 -9.841) 10.792 27.388 ( -0.831 -0.000 2.361) 2.503 27.494 ( -1.722 -0.000 -2.782) 3.272 27.897 ( 0.434 0.000 0.516) 0.674 27.927 ( 0.477 0.000 -0.986) 1.095 ======================= Grid point 163 (61/84) ======================= q-point: ( 0.50 0.38 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( -11.396 -3.253 9.310) 15.071 1.151 ( -1.144 -4.898 -3.596) 6.183 1.412 ( -1.714 -1.541 14.198) 14.384 1.538 ( -3.351 -8.155 7.557) 11.612 1.757 ( -7.622 -2.568 10.704) 13.389 2.063 ( 7.882 -1.775 8.359) 11.626 2.113 ( 1.008 -0.170 -6.248) 6.331 2.413 ( -0.283 -0.088 3.247) 3.261 2.506 ( 7.349 3.972 -2.442) 8.703 2.638 ( 3.739 2.267 -6.259) 7.635 2.937 ( -1.193 -1.014 13.576) 13.666 3.018 ( 3.329 -1.317 2.686) 4.476 3.172 ( -3.531 1.586 3.477) 5.203 3.274 ( 0.585 -1.250 4.157) 4.380 3.338 ( -3.850 -0.110 -3.126) 4.960 3.410 ( 2.350 -4.584 0.649) 5.192 3.482 ( 1.256 -3.415 4.221) 5.573 3.568 ( 2.512 -2.244 -3.767) 5.054 3.751 ( 0.479 -1.291 -2.008) 2.435 3.780 ( -1.060 0.352 -0.678) 1.306 3.870 ( -8.746 -0.301 -2.421) 9.080 3.899 ( -9.994 -1.460 -4.584) 11.091 4.121 ( 6.275 -2.188 5.581) 8.678 4.224 ( 2.567 1.304 -1.524) 3.258 4.326 ( -2.787 -0.401 -1.798) 3.341 4.467 ( -2.313 -0.193 -6.077) 6.506 4.882 ( 0.613 5.800 1.790) 6.101 4.967 ( 0.480 2.752 -2.477) 3.734 5.257 ( 0.172 -0.145 3.690) 3.697 5.272 ( 2.393 -0.914 3.231) 4.124 5.452 ( -3.265 -0.790 1.307) 3.605 5.519 ( -1.555 -1.311 -2.219) 3.010 5.899 ( 0.356 1.697 0.678) 1.862 5.913 ( 0.961 1.066 -0.842) 1.664 6.394 ( 0.910 1.078 0.864) 1.654 6.427 ( 2.119 0.194 0.313) 2.150 7.638 ( -1.747 -0.726 -0.011) 1.892 7.693 ( -1.345 -1.237 -2.525) 3.117 7.890 ( 0.839 0.348 1.796) 2.013 7.936 ( -0.260 -0.065 -0.627) 0.682 8.185 ( -0.532 0.265 6.244) 6.273 8.322 ( 3.580 0.815 -3.983) 5.417 8.362 ( -0.233 0.058 -4.495) 4.502 8.398 ( -0.251 0.650 -1.903) 2.027 8.443 ( -2.039 -0.856 -3.110) 3.816 8.501 ( -2.960 -0.964 -5.096) 5.971 8.781 ( 0.686 0.314 2.570) 2.679 8.844 ( 1.240 -0.466 -1.137) 1.746 12.135 ( 0.139 0.726 3.604) 3.679 12.298 ( -0.187 -1.426 -3.712) 3.981 12.649 ( -2.245 -0.913 -0.020) 2.424 12.653 ( -2.395 -1.185 -0.215) 2.680 13.194 ( 2.187 1.960 -3.054) 4.237 13.344 ( 3.141 1.161 -10.769) 11.278 14.873 ( 0.692 2.687 9.177) 9.588 14.946 ( 0.359 -0.162 5.997) 6.010 15.385 ( -0.422 -0.767 1.841) 2.039 15.459 ( 0.025 -4.026 -0.583) 4.068 18.158 ( -0.293 3.726 7.616) 8.484 18.287 ( 3.137 0.056 4.098) 5.162 18.485 ( 0.551 0.347 -5.513) 5.551 18.544 ( -3.072 -0.885 -7.035) 7.727 27.375 ( -0.641 0.430 2.141) 2.276 27.468 ( -0.971 0.969 -2.381) 2.748 27.903 ( 0.228 -0.171 0.578) 0.645 27.933 ( 0.213 -0.212 -0.893) 0.943 ======================= Grid point 164 (62/84) ======================= q-point: (-0.38 0.38 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 0.000 -10.130 11.474) 15.306 1.292 ( 0.000 -11.788 -7.012) 13.716 1.437 ( 0.000 -3.976 16.295) 16.774 1.649 ( 0.000 -9.112 6.167) 11.003 1.718 ( -0.000 0.194 11.620) 11.621 2.099 ( -0.000 0.797 -7.055) 7.100 2.138 ( -0.000 0.369 6.836) 6.846 2.422 ( 0.000 -1.468 3.935) 4.200 2.454 ( -0.000 6.596 0.365) 6.607 2.680 ( 0.000 -1.607 -9.541) 9.676 2.951 ( 0.000 -3.342 13.753) 14.153 3.071 ( -0.000 4.597 3.269) 5.641 3.084 ( -0.000 0.291 0.472) 0.555 3.261 ( -0.000 3.144 -6.485) 7.207 3.343 ( 0.000 -5.055 6.908) 8.560 3.515 ( 0.000 -5.871 1.921) 6.177 3.549 ( 0.000 -4.214 4.329) 6.042 3.607 ( -0.000 0.078 0.194) 0.209 3.759 ( -0.000 1.604 1.289) 2.058 3.804 ( 0.000 -1.720 0.394) 1.765 3.827 ( -0.000 0.934 -5.134) 5.219 3.881 ( 0.000 -8.221 -4.742) 9.490 4.218 ( 0.000 -3.850 5.502) 6.715 4.228 ( 0.000 -1.557 -1.660) 2.276 4.300 ( -0.000 0.315 -3.179) 3.195 4.454 ( 0.000 -0.316 -5.846) 5.855 4.779 ( -0.000 8.122 2.623) 8.535 4.901 ( -0.000 5.749 -3.933) 6.965 5.248 ( -0.000 1.674 3.936) 4.277 5.314 ( 0.000 -1.808 1.996) 2.693 5.447 ( 0.000 -1.642 1.777) 2.420 5.539 ( 0.000 -2.452 -2.689) 3.640 5.870 ( -0.000 2.166 0.937) 2.360 5.907 ( -0.000 0.370 -1.853) 1.890 6.375 ( -0.000 2.115 1.773) 2.760 6.436 ( -0.000 0.480 -0.002) 0.480 7.641 ( 0.000 -1.290 0.361) 1.339 7.709 ( 0.000 -2.035 -2.782) 3.447 7.888 ( -0.000 0.507 1.906) 1.972 7.936 ( 0.000 -0.159 -0.697) 0.715 8.176 ( -0.000 0.402 6.171) 6.184 8.327 ( -0.000 1.562 -4.371) 4.642 8.360 ( -0.000 0.255 -5.484) 5.490 8.381 ( -0.000 1.882 -4.109) 4.519 8.441 ( 0.000 -2.130 -0.892) 2.309 8.510 ( 0.000 -2.203 -3.282) 3.953 8.781 ( -0.000 0.415 3.096) 3.124 8.865 ( 0.000 -1.061 -1.906) 2.181 12.124 ( -0.000 0.670 4.140) 4.194 12.323 ( 0.000 -2.058 -4.870) 5.287 12.656 ( 0.000 -1.942 0.203) 1.953 12.663 ( 0.000 -2.151 -0.166) 2.157 13.166 ( -0.000 3.416 -2.427) 4.190 13.337 ( -0.000 2.432 -11.010) 11.275 14.846 ( -0.000 1.299 8.564) 8.662 14.949 ( 0.000 -0.090 4.903) 4.904 15.411 ( 0.000 -2.680 3.913) 4.743 15.523 ( 0.000 -4.146 -0.665) 4.199 18.088 ( -0.000 5.639 6.995) 8.985 18.344 ( 0.000 -2.432 5.495) 6.009 18.385 ( -0.000 8.117 -7.418) 10.996 18.579 ( 0.000 -4.068 -5.883) 7.153 27.360 ( -0.000 0.821 1.882) 2.053 27.441 ( -0.000 1.652 -2.047) 2.630 27.908 ( 0.000 -0.214 0.612) 0.648 27.939 ( 0.000 -0.313 -0.904) 0.957 ======================= Grid point 172 (63/84) ======================= q-point: (-0.50 -0.50 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 0.000 0.000 10.867) 10.867 1.085 ( 0.000 0.000 -5.510) 5.510 1.428 ( 0.000 0.000 11.070) 11.070 1.430 ( -0.000 -0.000 14.665) 14.665 1.685 ( 0.000 0.000 12.547) 12.547 2.106 ( 0.000 0.000 11.026) 11.026 2.119 ( 0.000 0.000 -8.632) 8.632 2.411 ( 0.000 0.000 3.733) 3.733 2.635 ( 0.000 0.000 -0.266) 0.266 2.654 ( -0.000 -0.000 -9.145) 9.145 2.927 ( 0.000 0.000 17.191) 17.191 3.003 ( 0.000 0.000 2.998) 2.998 3.164 ( 0.000 0.000 2.452) 2.452 3.259 ( 0.000 0.000 5.164) 5.164 3.315 ( -0.000 -0.000 -4.187) 4.187 3.384 ( 0.000 0.000 -2.771) 2.771 3.484 ( 0.000 0.000 3.039) 3.039 3.575 ( 0.000 0.000 -1.021) 1.021 3.752 ( -0.000 -0.000 -8.416) 8.416 3.781 ( 0.000 0.000 0.784) 0.784 3.785 ( -0.000 -0.000 0.299) 0.299 3.793 ( 0.000 0.000 -8.182) 8.182 4.161 ( 0.000 0.000 7.743) 7.743 4.267 ( -0.000 -0.000 -0.838) 0.838 4.291 ( 0.000 0.000 -2.931) 2.931 4.449 ( 0.000 0.000 -6.498) 6.498 4.941 ( 0.000 0.000 1.115) 1.115 4.983 ( 0.000 0.000 -1.709) 1.709 5.242 ( 0.000 0.000 4.935) 4.935 5.294 ( 0.000 0.000 4.182) 4.182 5.420 ( 0.000 0.000 1.523) 1.523 5.495 ( 0.000 0.000 -2.174) 2.174 5.916 ( 0.000 0.000 0.911) 0.911 5.930 ( 0.000 0.000 -1.082) 1.082 6.408 ( 0.000 0.000 0.687) 0.687 6.443 ( 0.000 0.000 0.238) 0.238 7.621 ( 0.000 0.000 -0.373) 0.373 7.673 ( 0.000 0.000 -2.746) 2.746 7.899 ( -0.000 -0.000 1.664) 1.664 7.933 ( 0.000 0.000 -0.214) 0.214 8.183 ( 0.000 0.000 6.978) 6.978 8.361 ( 0.000 0.000 -4.770) 4.770 8.368 ( 0.000 0.000 -5.040) 5.040 8.400 ( 0.000 0.000 -1.585) 1.585 8.412 ( -0.000 -0.000 -4.534) 4.534 8.473 ( -0.000 -0.000 -4.008) 4.008 8.788 ( 0.000 0.000 2.578) 2.578 8.849 ( 0.000 0.000 -0.877) 0.877 12.142 ( 0.000 0.000 3.295) 3.295 12.287 ( 0.000 0.000 -3.168) 3.168 12.625 ( 0.000 0.000 0.099) 0.099 12.629 ( 0.000 0.000 -0.058) 0.058 13.225 ( 0.000 0.000 -3.460) 3.460 13.374 ( 0.000 0.000 -11.171) 11.171 14.910 ( 0.000 0.000 10.124) 10.124 14.938 ( 0.000 0.000 6.563) 6.563 15.385 ( 0.000 0.000 0.230) 0.230 15.417 ( 0.000 0.000 -0.164) 0.164 18.178 ( 0.000 0.000 7.917) 7.917 18.297 ( 0.000 0.000 4.925) 4.925 18.509 ( -0.000 -0.000 -5.345) 5.345 18.516 ( 0.000 0.000 -8.438) 8.438 27.374 ( 0.000 0.000 2.186) 2.186 27.468 ( 0.000 0.000 -2.411) 2.411 27.904 ( 0.000 0.000 0.586) 0.586 27.933 ( 0.000 0.000 -0.845) 0.845 ======================= Grid point 201 (64/84) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( 0.000 0.000 -19.928) 19.928 1.191 ( 0.000 0.000 19.928) 19.928 1.378 ( 0.000 0.000 -21.696) 21.696 1.378 ( 0.000 0.000 21.696) 21.696 2.131 ( 0.000 0.000 -14.589) 14.589 2.131 ( 0.000 0.000 14.589) 14.589 2.677 ( 0.000 0.000 -29.971) 29.971 2.677 ( 0.000 0.000 29.971) 29.971 2.746 ( 0.000 0.000 -4.140) 4.140 2.746 ( 0.000 0.000 4.140) 4.140 2.815 ( 0.000 0.000 -0.642) 0.642 2.815 ( 0.000 0.000 0.642) 0.642 2.921 ( 0.000 0.000 -0.241) 0.241 2.921 ( 0.000 0.000 0.241) 0.241 3.000 ( 0.000 0.000 -1.815) 1.815 3.000 ( 0.000 0.000 1.815) 1.815 3.441 ( 0.000 0.000 -4.649) 4.649 3.441 ( 0.000 0.000 4.649) 4.649 3.676 ( 0.000 0.000 -6.751) 6.751 3.676 ( 0.000 0.000 6.751) 6.751 3.958 ( 0.000 0.000 -1.543) 1.543 3.958 ( 0.000 0.000 1.543) 1.543 4.509 ( 0.000 0.000 -2.973) 2.973 4.509 ( 0.000 0.000 2.973) 2.973 4.591 ( 0.000 0.000 -3.226) 3.226 4.591 ( 0.000 0.000 3.226) 3.226 4.995 ( 0.000 0.000 -4.504) 4.504 4.995 ( 0.000 0.000 4.504) 4.504 5.356 ( 0.000 0.000 -20.145) 20.145 5.356 ( 0.000 0.000 20.145) 20.145 5.612 ( 0.000 0.000 -3.766) 3.766 5.612 ( 0.000 0.000 3.766) 3.766 5.888 ( 0.000 0.000 -4.805) 4.805 5.888 ( 0.000 0.000 4.805) 4.805 6.235 ( 0.000 0.000 -3.372) 3.372 6.235 ( 0.000 0.000 3.372) 3.372 7.704 ( 0.000 0.000 -1.434) 1.434 7.704 ( 0.000 0.000 1.434) 1.434 8.042 ( 0.000 0.000 -3.300) 3.300 8.042 ( 0.000 0.000 3.300) 3.300 8.170 ( 0.000 0.000 -3.830) 3.830 8.170 ( 0.000 0.000 3.830) 3.830 8.396 ( 0.000 0.000 -1.878) 1.878 8.396 ( 0.000 0.000 1.878) 1.878 8.629 ( 0.000 0.000 -1.115) 1.115 8.629 ( 0.000 0.000 1.115) 1.115 8.882 ( 0.000 0.000 -4.154) 4.154 8.882 ( 0.000 0.000 4.154) 4.154 12.453 ( 0.000 0.000 -10.727) 10.727 12.453 ( 0.000 0.000 10.727) 10.727 12.860 ( 0.000 0.000 -0.072) 0.072 12.860 ( 0.000 0.000 0.072) 0.072 12.924 ( 0.000 0.000 -2.111) 2.111 12.924 ( 0.000 0.000 2.111) 2.111 15.352 ( 0.000 0.000 -3.232) 3.232 15.352 ( 0.000 0.000 3.232) 3.232 16.280 ( 0.000 0.000 -21.561) 21.561 16.280 ( 0.000 0.000 21.561) 21.561 17.615 ( 0.000 0.000 -0.119) 0.119 17.615 ( 0.000 0.000 0.119) 0.119 18.060 ( 0.000 0.000 -0.356) 0.356 18.060 ( 0.000 0.000 0.356) 0.356 27.297 ( 0.000 0.000 -0.178) 0.178 27.297 ( 0.000 0.000 0.178) 0.178 27.901 ( 0.000 0.000 -0.015) 0.015 27.901 ( 0.000 0.000 0.015) 0.015 ======================= Grid point 203 (65/84) ======================= q-point: ( 0.12 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 3.274 -13.637 -17.520) 22.442 1.339 ( 3.274 -13.637 17.520) 22.442 1.435 ( 1.942 -4.140 -19.567) 20.095 1.435 ( 1.942 -4.140 19.567) 20.095 2.019 ( -6.793 7.137 -12.659) 16.042 2.019 ( -6.793 7.137 12.659) 16.042 2.590 ( -4.862 2.557 -7.746) 9.496 2.590 ( -4.862 2.557 7.746) 9.496 2.721 ( 1.806 0.121 -11.056) 11.203 2.721 ( 1.806 0.121 11.056) 11.203 2.825 ( 0.867 -0.279 -6.948) 7.007 2.825 ( 0.867 -0.279 6.948) 7.007 2.950 ( -3.355 -4.955 -4.320) 7.380 2.950 ( -3.355 -4.955 4.320) 7.380 3.141 ( 6.998 -5.072 -6.172) 10.620 3.141 ( 6.998 -5.072 6.172) 10.620 3.455 ( 2.328 1.816 -3.427) 4.523 3.455 ( 2.328 1.816 3.427) 4.523 3.693 ( 0.580 -3.390 -5.371) 6.378 3.693 ( 0.580 -3.390 5.371) 6.378 3.972 ( 2.493 0.227 -2.369) 3.447 3.972 ( 2.493 0.227 2.369) 3.447 4.476 ( -3.244 0.744 -1.587) 3.687 4.476 ( -3.244 0.744 1.587) 3.687 4.594 ( 2.972 3.564 -4.438) 6.422 4.594 ( 2.972 3.564 4.438) 6.422 4.897 ( -1.133 8.372 -7.012) 10.979 4.897 ( -1.133 8.372 7.012) 10.979 5.394 ( -3.327 -4.658 -19.090) 19.930 5.394 ( -3.327 -4.658 19.090) 19.930 5.606 ( -0.294 0.482 -3.493) 3.538 5.606 ( -0.294 0.482 3.493) 3.538 5.871 ( -0.428 1.289 -3.504) 3.758 5.871 ( -0.428 1.289 3.504) 3.758 6.255 ( 0.392 -1.765 -4.111) 4.491 6.255 ( 0.392 -1.765 4.111) 4.491 7.720 ( 1.719 -0.451 -1.827) 2.549 7.720 ( 1.719 -0.451 1.827) 2.549 8.012 ( -2.095 1.722 -2.719) 3.840 8.012 ( -2.095 1.722 2.719) 3.840 8.180 ( 0.100 -0.978 -3.498) 3.633 8.180 ( 0.100 -0.978 3.498) 3.633 8.375 ( 0.404 2.737 -1.603) 3.197 8.375 ( 0.404 2.737 1.603) 3.197 8.638 ( 0.989 -0.192 -1.234) 1.593 8.638 ( 0.989 -0.192 1.234) 1.593 8.852 ( -3.631 0.383 -4.607) 5.879 8.852 ( -3.631 0.383 4.607) 5.879 12.401 ( -2.862 3.286 -10.596) 11.457 12.401 ( -2.862 3.286 10.596) 11.457 12.849 ( -0.126 1.616 -0.338) 1.656 12.849 ( -0.126 1.616 0.338) 1.656 12.944 ( 0.138 -2.569 -2.880) 3.862 12.944 ( 0.138 -2.569 2.880) 3.862 15.313 ( -2.707 3.523 -3.441) 5.620 15.313 ( -2.707 3.523 3.441) 5.620 15.957 ( -20.215 11.554 -7.347) 24.415 15.957 ( -20.215 11.554 7.347) 24.415 17.759 ( 13.890 2.907 -2.995) 14.504 17.759 ( 13.890 2.907 2.995) 14.504 18.215 ( 5.774 -13.911 -6.044) 16.229 18.215 ( 5.774 -13.911 6.044) 16.229 27.325 ( 3.369 -0.244 -1.052) 3.538 27.325 ( 3.369 -0.244 1.052) 3.538 27.903 ( -0.305 -0.598 -0.299) 0.735 27.903 ( -0.305 -0.598 0.299) 0.735 ======================= Grid point 205 (66/84) ======================= q-point: ( 0.25 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( -6.337 1.578 -9.562) 11.579 1.443 ( -6.337 1.578 9.562) 11.579 1.603 ( 3.910 -12.276 -13.253) 18.483 1.603 ( 3.910 -12.276 13.253) 18.483 1.874 ( -0.831 1.059 -5.556) 5.717 1.874 ( -0.831 1.059 5.556) 5.717 2.531 ( -0.708 2.244 -6.886) 7.277 2.531 ( -0.708 2.244 6.886) 7.277 2.722 ( -0.293 3.503 -1.319) 3.755 2.722 ( -0.293 3.503 1.319) 3.755 2.790 ( -6.862 -3.954 -3.071) 8.495 2.790 ( -6.862 -3.954 3.071) 8.495 3.093 ( 7.912 -7.258 -11.947) 16.062 3.093 ( 7.912 -7.258 11.947) 16.062 3.257 ( 1.111 -4.203 -4.905) 6.554 3.257 ( 1.111 -4.203 4.905) 6.554 3.449 ( 2.038 -0.230 -2.392) 3.151 3.449 ( 2.038 -0.230 2.392) 3.151 3.783 ( 2.259 -4.224 -1.390) 4.988 3.783 ( 2.259 -4.224 1.390) 4.988 4.012 ( 2.822 0.153 -4.768) 5.542 4.012 ( 2.822 0.153 4.768) 5.542 4.426 ( -1.104 0.885 -3.739) 3.998 4.426 ( -1.104 0.885 3.739) 3.998 4.537 ( 1.045 7.320 -4.214) 8.511 4.537 ( 1.045 7.320 4.214) 8.511 4.788 ( -0.435 4.445 -6.500) 7.886 4.788 ( -0.435 4.445 6.500) 7.886 5.349 ( -6.848 1.679 -17.043) 18.444 5.349 ( -6.848 1.679 17.043) 18.444 5.590 ( -0.579 0.840 -2.903) 3.077 5.590 ( -0.579 0.840 2.903) 3.077 5.854 ( -0.022 0.509 -2.453) 2.506 5.854 ( -0.022 0.509 2.453) 2.506 6.285 ( 0.159 -1.630 -3.587) 3.943 6.285 ( 0.159 -1.630 3.587) 3.943 7.754 ( 2.147 -0.323 -2.188) 3.082 7.754 ( 2.147 -0.323 2.188) 3.082 7.951 ( -2.528 1.591 -1.953) 3.568 7.951 ( -2.528 1.591 1.953) 3.568 8.196 ( -0.025 -0.914 -3.234) 3.361 8.196 ( -0.025 -0.914 3.234) 3.361 8.342 ( 1.002 2.279 -1.445) 2.878 8.342 ( 1.002 2.279 1.445) 2.878 8.656 ( 2.039 0.662 -1.358) 2.537 8.656 ( 2.039 0.662 1.358) 2.537 8.788 ( -5.092 -0.085 -4.960) 7.108 8.788 ( -5.092 -0.085 4.960) 7.108 12.314 ( -2.474 2.592 -9.708) 10.349 12.314 ( -2.474 2.592 9.708) 10.349 12.816 ( -0.339 1.917 -0.451) 1.999 12.816 ( -0.339 1.917 0.451) 1.999 12.992 ( 0.461 -2.729 -2.777) 3.920 12.992 ( 0.461 -2.729 2.777) 3.920 15.151 ( -7.458 7.704 -3.657) 11.329 15.151 ( -7.458 7.704 3.657) 11.329 15.651 ( -8.528 2.767 -2.216) 9.236 15.651 ( -8.528 2.767 2.216) 9.236 17.841 ( 6.151 2.298 -1.452) 6.724 17.841 ( 6.151 2.298 1.452) 6.724 18.499 ( 7.148 -9.350 -9.843) 15.343 18.499 ( 7.148 -9.350 9.843) 15.343 27.374 ( 3.364 0.187 -1.752) 3.798 27.374 ( 3.364 0.187 1.752) 3.798 27.910 ( -0.290 -0.754 -0.520) 0.961 27.910 ( -0.290 -0.754 0.520) 0.961 ======================= Grid point 207 (67/84) ======================= q-point: ( 0.38 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( -6.628 4.690 -6.638) 10.487 1.279 ( -6.628 4.690 6.638) 10.487 1.790 ( 2.022 -6.558 -7.112) 9.883 1.790 ( 2.022 -6.558 7.112) 9.883 1.934 ( 3.355 -3.806 -8.647) 10.025 1.934 ( 3.355 -3.806 8.647) 10.025 2.460 ( -1.747 5.229 -3.479) 6.519 2.460 ( -1.747 5.229 3.479) 6.519 2.639 ( -3.317 1.257 -3.248) 4.809 2.639 ( -3.317 1.257 3.248) 4.809 2.794 ( -2.900 -3.429 -1.143) 4.634 2.794 ( -2.900 -3.429 1.143) 4.634 3.216 ( 2.006 -0.087 -4.668) 5.081 3.216 ( 2.006 -0.087 4.668) 5.081 3.315 ( 1.918 -0.139 -5.367) 5.701 3.315 ( 1.918 -0.139 5.367) 5.701 3.632 ( 7.148 -14.199 -7.934) 17.766 3.632 ( 7.148 -14.199 7.934) 17.766 3.867 ( 3.026 -2.346 -2.252) 4.442 3.867 ( 3.026 -2.346 2.252) 4.442 4.008 ( -0.675 1.935 -4.002) 4.497 4.008 ( -0.675 1.935 4.002) 4.497 4.417 ( -1.471 6.216 -3.497) 7.282 4.417 ( -1.471 6.216 3.497) 7.282 4.444 ( 1.197 -1.133 -5.188) 5.443 4.444 ( 1.197 -1.133 5.188) 5.443 4.718 ( -1.062 4.332 -4.802) 6.554 4.718 ( -1.062 4.332 4.802) 6.554 5.202 ( -5.733 4.510 -11.023) 13.218 5.202 ( -5.733 4.510 11.023) 13.218 5.570 ( -0.521 0.634 -2.142) 2.294 5.570 ( -0.521 0.634 2.142) 2.294 5.847 ( -0.193 0.275 -1.620) 1.654 5.847 ( -0.193 0.275 1.620) 1.654 6.307 ( 0.128 -0.958 -1.976) 2.200 6.307 ( 0.128 -0.958 1.976) 2.200 7.778 ( 1.161 0.138 -1.608) 1.988 7.778 ( 1.161 0.138 1.608) 1.988 7.909 ( -1.307 0.502 -2.365) 2.748 7.909 ( -1.307 0.502 2.365) 2.748 8.203 ( -0.099 -0.232 -2.467) 2.480 8.203 ( -0.099 -0.232 2.467) 2.480 8.338 ( 1.087 0.374 -0.834) 1.420 8.338 ( 1.087 0.374 0.834) 1.420 8.669 ( 2.702 1.874 -1.429) 3.585 8.669 ( 2.702 1.874 1.429) 3.585 8.730 ( -4.665 -1.163 -3.730) 6.085 8.730 ( -4.665 -1.163 3.730) 6.085 12.266 ( -0.986 0.922 -9.138) 9.238 12.266 ( -0.986 0.922 9.138) 9.238 12.790 ( -0.114 1.130 -0.503) 1.242 12.790 ( -0.114 1.130 0.503) 1.242 13.031 ( 0.282 -1.548 -2.186) 2.693 13.031 ( 0.282 -1.548 2.186) 2.693 14.963 ( -4.905 4.661 -3.750) 7.736 14.963 ( -4.905 4.661 3.750) 7.736 15.574 ( -2.330 -0.049 -2.522) 3.433 15.574 ( -2.330 -0.049 2.522) 3.433 17.874 ( 2.387 0.720 -1.003) 2.687 17.874 ( 2.387 0.720 1.003) 2.687 18.667 ( 3.544 -3.744 -6.878) 8.595 18.667 ( 3.544 -3.744 6.878) 8.595 27.404 ( 1.754 0.305 -1.590) 2.387 27.404 ( 1.754 0.305 1.590) 2.387 27.917 ( -0.126 -0.475 -0.593) 0.770 27.917 ( -0.126 -0.475 0.593) 0.770 ======================= Grid point 209 (68/84) ======================= q-point: (-0.50 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( 0.000 -0.000 -2.308) 2.308 1.192 ( 0.000 -0.000 2.308) 2.308 1.852 ( 0.000 -0.000 -1.579) 1.579 1.852 ( 0.000 -0.000 1.579) 1.579 2.002 ( 0.000 -0.000 -7.178) 7.178 2.002 ( 0.000 -0.000 7.178) 7.178 2.388 ( -0.000 -0.000 -1.829) 1.829 2.388 ( 0.000 -0.000 1.829) 1.829 2.610 ( 0.000 -0.000 -3.124) 3.124 2.610 ( 0.000 -0.000 3.124) 3.124 2.801 ( 0.000 0.000 -0.042) 0.042 2.801 ( -0.000 -0.000 0.042) 0.042 3.223 ( 0.000 -0.000 -3.332) 3.332 3.223 ( 0.000 -0.000 3.332) 3.332 3.324 ( 0.000 -0.000 -2.575) 2.575 3.324 ( 0.000 -0.000 2.575) 2.575 3.846 ( 0.000 -0.000 -3.501) 3.501 3.846 ( -0.000 0.000 3.501) 3.501 3.917 ( -0.000 0.000 -1.303) 1.303 3.917 ( -0.000 0.000 1.303) 1.303 3.978 ( 0.000 -0.000 -5.870) 5.870 3.978 ( 0.000 -0.000 5.870) 5.870 4.322 ( 0.000 -0.000 -2.429) 2.429 4.322 ( 0.000 -0.000 2.429) 2.429 4.481 ( 0.000 -0.000 -0.724) 0.724 4.481 ( 0.000 -0.000 0.724) 0.724 4.657 ( 0.000 -0.000 -0.793) 0.793 4.657 ( 0.000 -0.000 0.793) 0.793 5.122 ( 0.000 -0.000 -1.234) 1.234 5.122 ( 0.000 -0.000 1.234) 1.234 5.561 ( 0.000 -0.000 -1.438) 1.438 5.561 ( 0.000 -0.000 1.438) 1.438 5.843 ( 0.000 -0.000 -0.859) 0.859 5.843 ( 0.000 -0.000 0.859) 0.859 6.316 ( -0.000 -0.000 -0.639) 0.639 6.316 ( 0.000 -0.000 0.639) 0.639 7.784 ( 0.000 -0.000 -1.154) 1.154 7.784 ( 0.000 -0.000 1.154) 1.154 7.898 ( 0.000 -0.000 -2.895) 2.895 7.898 ( 0.000 0.000 2.895) 2.895 8.204 ( 0.000 -0.000 -1.696) 1.696 8.204 ( 0.000 -0.000 1.696) 1.696 8.345 ( 0.000 -0.000 -0.520) 0.520 8.345 ( 0.000 -0.000 0.520) 0.520 8.671 ( 0.000 -0.000 -3.681) 3.681 8.671 ( 0.000 0.000 3.681) 3.681 8.708 ( 0.000 -0.000 -0.174) 0.174 8.708 ( -0.000 -0.000 0.174) 0.174 12.254 ( 0.000 -0.000 -9.133) 9.133 12.254 ( 0.000 -0.000 9.133) 9.133 12.780 ( 0.000 -0.000 -0.580) 0.580 12.780 ( 0.000 -0.000 0.580) 0.580 13.044 ( 0.000 -0.000 -1.876) 1.876 13.044 ( 0.000 -0.000 1.876) 1.876 14.895 ( 0.000 -0.000 -3.346) 3.346 14.895 ( 0.000 -0.000 3.346) 3.346 15.561 ( 0.000 -0.000 -2.534) 2.534 15.561 ( 0.000 -0.000 2.534) 2.534 17.884 ( 0.000 -0.000 -0.929) 0.929 17.884 ( 0.000 -0.000 0.929) 0.929 18.717 ( 0.000 -0.000 -4.513) 4.513 18.717 ( 0.000 -0.000 4.513) 4.513 27.413 ( 0.000 -0.000 -1.405) 1.405 27.413 ( 0.000 -0.000 1.405) 1.405 27.920 ( 0.000 -0.000 -0.592) 0.592 27.920 ( 0.000 -0.000 0.592) 0.592 ======================= Grid point 221 (69/84) ======================= q-point: ( 0.12 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 8.520 0.000 -17.259) 19.247 1.312 ( 8.520 0.000 17.259) 19.247 1.443 ( 2.776 0.000 -15.997) 16.236 1.443 ( 2.776 0.000 15.997) 16.236 1.958 ( -10.733 -0.000 -11.350) 15.621 1.958 ( -10.733 -0.000 11.350) 15.621 2.425 ( -10.703 -0.000 -0.943) 10.744 2.425 ( -10.703 -0.000 0.943) 10.744 2.766 ( -3.083 -0.000 -3.990) 5.042 2.766 ( -3.083 -0.000 3.990) 5.042 2.855 ( 0.848 0.000 -4.908) 4.981 2.855 ( 0.848 0.000 4.908) 4.981 2.914 ( 7.180 0.000 -17.920) 19.305 2.914 ( 7.180 0.000 17.920) 19.305 3.201 ( 5.457 0.000 -5.037) 7.426 3.201 ( 5.457 0.000 5.037) 7.426 3.571 ( 8.654 0.000 -1.867) 8.853 3.571 ( 8.654 0.000 1.867) 8.853 3.641 ( -1.207 -0.000 -5.369) 5.503 3.641 ( -1.207 -0.000 5.369) 5.503 3.997 ( 1.171 0.000 -1.795) 2.143 3.997 ( 1.171 0.000 1.795) 2.143 4.425 ( -4.539 -0.000 -1.373) 4.743 4.425 ( -4.539 -0.000 1.373) 4.743 4.675 ( 4.622 0.000 -0.470) 4.646 4.675 ( 4.622 0.000 0.470) 4.646 4.926 ( -6.102 -0.000 -3.483) 7.026 4.926 ( -6.102 -0.000 3.483) 7.026 5.299 ( -3.356 -0.000 -18.331) 18.635 5.299 ( -3.356 -0.000 18.331) 18.635 5.606 ( -0.375 -0.000 -2.939) 2.963 5.606 ( -0.375 -0.000 2.939) 2.963 5.873 ( -0.520 -0.000 -3.006) 3.050 5.873 ( -0.520 -0.000 3.006) 3.050 6.256 ( 1.549 0.000 -3.190) 3.546 6.256 ( 1.549 0.000 3.190) 3.546 7.746 ( 2.567 0.000 -2.329) 3.466 7.746 ( 2.567 0.000 2.329) 3.466 7.982 ( -4.024 -0.000 -2.343) 4.656 7.982 ( -4.024 -0.000 2.343) 4.656 8.176 ( 0.447 0.000 -3.171) 3.202 8.176 ( 0.447 0.000 3.171) 3.202 8.404 ( 0.487 0.000 -2.171) 2.225 8.404 ( 0.487 0.000 2.171) 2.225 8.647 ( 0.638 0.000 -0.182) 0.663 8.647 ( 0.638 0.000 0.182) 0.663 8.789 ( -5.399 -0.000 -5.023) 7.374 8.789 ( -5.399 -0.000 5.023) 7.374 12.366 ( -5.291 -0.000 -10.031) 11.341 12.366 ( -5.291 -0.000 10.031) 11.341 12.870 ( -0.601 -0.000 -1.439) 1.559 12.870 ( -0.601 -0.000 1.439) 1.559 12.923 ( 1.396 0.000 -0.422) 1.459 12.923 ( 1.396 0.000 0.422) 1.459 15.289 ( -6.004 -0.000 -3.112) 6.762 15.289 ( -6.004 -0.000 3.112) 6.762 15.718 ( -21.197 -0.000 -0.277) 21.199 15.718 ( -21.197 -0.000 0.277) 21.199 18.089 ( 8.679 0.000 -5.017) 10.024 18.089 ( 8.679 0.000 5.017) 10.024 18.124 ( 14.121 0.000 -11.018) 17.911 18.124 ( 14.121 0.000 11.018) 17.911 27.382 ( 4.509 0.000 -3.022) 5.428 27.382 ( 4.509 0.000 3.022) 5.428 27.893 ( -0.350 -0.000 -0.032) 0.352 27.893 ( -0.350 -0.000 0.032) 0.352 ======================= Grid point 223 (70/84) ======================= q-point: ( 0.25 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( -1.952 2.715 -6.716) 7.503 1.421 ( -1.952 2.715 6.716) 7.503 1.528 ( 8.216 -7.123 -12.445) 16.526 1.528 ( 8.216 -7.123 12.445) 16.526 1.825 ( -5.784 -2.270 -5.933) 8.591 1.825 ( -5.784 -2.270 5.933) 8.591 2.370 ( -7.437 -6.797 -6.233) 11.847 2.370 ( -7.437 -6.797 6.233) 11.847 2.652 ( -10.090 1.378 -2.512) 10.489 2.652 ( -10.090 1.378 2.512) 10.489 2.878 ( 6.635 4.546 -3.503) 8.773 2.878 ( 6.635 4.546 3.503) 8.773 3.075 ( 6.989 -7.998 -7.720) 13.131 3.075 ( 6.989 -7.998 7.720) 13.131 3.264 ( 3.931 0.101 -4.484) 5.964 3.264 ( 3.931 0.101 4.484) 5.964 3.547 ( 2.803 5.383 -0.911) 6.137 3.547 ( 2.803 5.383 0.911) 6.137 3.757 ( 5.019 -4.100 -2.792) 7.057 3.757 ( 5.019 -4.100 2.792) 7.057 4.006 ( -1.794 -1.350 -2.569) 3.412 4.006 ( -1.794 -1.350 2.569) 3.412 4.379 ( -3.612 -1.824 -3.529) 5.370 4.379 ( -3.612 -1.824 3.529) 5.370 4.666 ( -0.684 7.432 -5.462) 9.248 4.666 ( -0.684 7.432 5.462) 9.248 4.813 ( -3.452 1.390 -6.778) 7.732 4.813 ( -3.452 1.390 6.778) 7.732 5.272 ( -3.775 -0.769 -15.104) 15.587 5.272 ( -3.775 -0.769 15.104) 15.587 5.593 ( -0.787 0.711 -2.093) 2.346 5.593 ( -0.787 0.711 2.093) 2.346 5.865 ( 0.282 0.661 -2.002) 2.127 5.865 ( 0.282 0.661 2.002) 2.127 6.284 ( 1.923 -0.447 -2.566) 3.238 6.284 ( 1.923 -0.447 2.566) 3.238 7.778 ( 1.571 -0.088 -2.102) 2.625 7.778 ( 1.571 -0.088 2.102) 2.625 7.923 ( -3.592 0.333 -1.890) 4.073 7.923 ( -3.592 0.333 1.890) 4.073 8.188 ( 0.599 -0.542 -2.504) 2.631 8.188 ( 0.599 -0.542 2.504) 2.631 8.389 ( 0.503 2.331 -2.063) 3.153 8.389 ( 0.503 2.331 2.063) 3.153 8.651 ( -2.970 -2.037 -3.204) 4.820 8.651 ( -2.970 -2.037 3.204) 4.820 8.732 ( -1.530 0.688 -2.400) 2.928 8.732 ( -1.530 0.688 2.400) 2.928 12.293 ( -3.975 0.664 -8.585) 9.483 12.293 ( -3.975 0.664 8.585) 9.483 12.832 ( -2.055 1.320 -1.285) 2.760 12.832 ( -2.055 1.320 1.285) 2.760 12.976 ( 3.123 -1.590 -1.692) 3.892 12.976 ( 3.123 -1.590 1.692) 3.892 15.137 ( -9.031 5.007 -2.500) 10.625 15.137 ( -9.031 5.007 2.500) 10.625 15.541 ( -7.129 -1.633 -2.180) 7.632 15.541 ( -7.129 -1.633 2.180) 7.632 18.037 ( 6.923 9.366 -1.826) 11.789 18.037 ( 6.923 9.366 1.826) 11.789 18.437 ( 6.824 -10.484 -11.238) 16.816 18.437 ( 6.824 -10.484 11.238) 16.816 27.426 ( 2.710 0.758 -3.460) 4.460 27.426 ( 2.710 0.758 3.460) 4.460 27.896 ( -0.026 -0.627 -0.226) 0.667 27.896 ( -0.026 -0.627 0.226) 0.667 ======================= Grid point 225 (71/84) ======================= q-point: ( 0.38 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( -5.012 5.460 -5.321) 9.124 1.281 ( -5.012 5.460 5.321) 9.124 1.719 ( 2.731 -6.774 -2.746) 7.803 1.719 ( 2.731 -6.774 2.746) 7.803 1.907 ( 4.168 -6.804 -9.999) 12.792 1.907 ( 4.168 -6.804 9.999) 12.792 2.367 ( -9.590 -4.890 -7.960) 13.388 2.367 ( -9.590 -4.890 7.960) 13.388 2.514 ( -5.885 -0.277 -1.209) 6.015 2.514 ( -5.885 -0.277 1.209) 6.015 2.893 ( 6.058 4.316 -3.300) 8.138 2.893 ( 6.058 4.316 3.300) 8.138 3.259 ( 3.369 -2.250 -6.224) 7.427 3.259 ( 3.369 -2.250 6.224) 7.427 3.309 ( 1.906 -1.920 -6.362) 6.913 3.309 ( 1.906 -1.920 6.362) 6.913 3.577 ( 5.581 -4.226 -5.229) 8.738 3.577 ( 5.581 -4.226 5.229) 8.738 3.867 ( 3.684 -3.245 -1.391) 5.102 3.867 ( 3.684 -3.245 1.391) 5.102 3.980 ( -3.462 -0.495 -3.618) 5.032 3.980 ( -3.462 -0.495 3.618) 5.032 4.362 ( -6.837 -2.083 -3.429) 7.927 4.362 ( -6.837 -2.083 3.429) 7.927 4.506 ( -3.163 4.972 -3.837) 7.032 4.506 ( -3.163 4.972 3.837) 7.032 4.774 ( 0.748 4.054 -3.713) 5.548 4.774 ( 0.748 4.054 3.713) 5.548 5.212 ( -1.622 3.132 -10.754) 11.318 5.212 ( -1.622 3.132 10.754) 11.318 5.568 ( -1.161 0.593 -1.409) 1.919 5.568 ( -1.161 0.593 1.409) 1.919 5.858 ( 0.396 0.956 -1.546) 1.860 5.858 ( 0.396 0.956 1.546) 1.860 6.315 ( 2.025 -0.031 -1.251) 2.380 6.315 ( 2.025 -0.031 1.251) 2.380 7.781 ( -1.222 -0.172 -0.872) 1.511 7.781 ( -1.222 -0.172 0.872) 1.511 7.894 ( -0.688 -0.221 -2.872) 2.962 7.894 ( -0.688 -0.221 2.872) 2.962 8.203 ( 0.642 -0.230 -1.690) 1.823 8.203 ( 0.642 -0.230 1.690) 1.823 8.363 ( 0.371 1.613 -1.646) 2.334 8.363 ( 0.371 1.613 1.646) 2.334 8.623 ( -5.651 -2.501 -4.506) 7.648 8.623 ( -5.651 -2.501 4.506) 7.648 8.732 ( 2.508 0.891 -0.607) 2.730 8.732 ( 2.508 0.891 0.607) 2.730 12.251 ( -1.831 -0.119 -7.863) 8.074 12.251 ( -1.831 -0.119 7.863) 8.074 12.789 ( -2.249 0.375 -0.879) 2.443 12.789 ( -2.249 0.375 0.879) 2.443 13.035 ( 3.098 -0.399 -2.087) 3.757 13.035 ( 3.098 -0.399 2.087) 3.757 14.970 ( -4.160 4.340 -3.493) 6.953 14.970 ( -4.160 4.340 3.493) 6.953 15.520 ( -2.337 -2.572 -2.411) 4.230 15.520 ( -2.337 -2.572 2.411) 4.230 17.998 ( 5.832 7.173 -1.665) 9.393 17.998 ( 5.832 7.173 1.665) 9.393 18.612 ( 0.438 -6.673 -7.205) 9.831 18.612 ( 0.438 -6.673 7.205) 9.831 27.433 ( 0.633 1.089 -2.628) 2.914 27.433 ( 0.633 1.089 2.628) 2.914 27.908 ( 0.195 -0.662 -0.537) 0.874 27.908 ( 0.195 -0.662 0.537) 0.874 ======================= Grid point 227 (72/84) ======================= q-point: ( 0.50 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 0.497 -0.028 -1.899) 1.963 1.200 ( 0.497 -0.028 1.899) 1.963 1.811 ( -1.160 -4.252 -2.895) 5.273 1.811 ( -1.160 -4.252 2.895) 5.273 2.038 ( 4.075 0.296 -6.946) 8.059 2.038 ( 4.075 0.296 6.946) 8.059 2.274 ( -9.421 -4.605 -5.833) 11.999 2.274 ( -9.421 -4.605 5.833) 11.999 2.521 ( -0.843 -3.955 -4.028) 5.708 2.521 ( -0.843 -3.955 4.028) 5.708 2.917 ( 5.962 2.835 -2.099) 6.927 2.917 ( 5.962 2.835 2.099) 6.927 3.279 ( 3.850 3.390 -1.403) 5.318 3.279 ( 3.850 3.390 1.403) 5.318 3.322 ( -1.335 0.452 -2.409) 2.791 3.322 ( -1.335 0.452 2.409) 2.791 3.756 ( 1.003 -8.976 -5.170) 10.407 3.756 ( 1.003 -8.976 5.170) 10.407 3.894 ( -6.128 -1.206 -1.495) 6.422 3.894 ( -6.128 -1.206 1.495) 6.422 3.974 ( 0.427 1.143 -4.785) 4.939 3.974 ( 0.427 1.143 4.785) 4.939 4.284 ( -3.076 -3.032 -1.760) 4.664 4.284 ( -3.076 -3.032 1.760) 4.664 4.465 ( -2.432 -0.703 -4.390) 5.068 4.465 ( -2.432 -0.703 4.390) 5.068 4.696 ( 0.369 5.846 -3.203) 6.676 4.696 ( 0.369 5.846 3.203) 6.676 5.170 ( 3.027 2.638 -2.831) 4.912 5.170 ( 3.027 2.638 2.831) 4.912 5.552 ( -0.838 -0.426 -1.363) 1.656 5.552 ( -0.838 -0.426 1.363) 1.656 5.851 ( 0.468 0.606 -0.969) 1.235 5.851 ( 0.468 0.606 0.969) 1.235 6.336 ( 1.841 0.809 -0.763) 2.151 6.336 ( 1.841 0.809 0.763) 2.151 7.765 ( -2.075 -0.827 -1.240) 2.554 7.765 ( -2.075 -0.827 1.240) 2.554 7.898 ( 0.440 -0.186 -2.664) 2.707 7.898 ( 0.440 -0.186 2.664) 2.707 8.211 ( 0.679 0.334 -1.387) 1.580 8.211 ( 0.679 0.334 1.387) 1.580 8.347 ( -0.526 0.707 -1.117) 1.423 8.347 ( -0.526 0.707 1.117) 1.423 8.593 ( -4.426 -2.737 -2.655) 5.842 8.593 ( -4.426 -2.737 2.655) 5.842 8.758 ( 3.070 0.656 -1.654) 3.548 8.758 ( 3.070 0.656 1.654) 3.548 12.242 ( -0.717 -0.688 -8.149) 8.210 12.242 ( -0.717 -0.688 8.149) 8.210 12.764 ( -1.994 -0.770 -0.640) 2.231 12.764 ( -1.994 -0.770 0.640) 2.231 13.067 ( 2.458 1.053 -2.804) 3.875 13.067 ( 2.458 1.053 2.804) 3.875 14.906 ( 0.626 0.949 -3.346) 3.534 14.906 ( 0.626 0.949 3.346) 3.534 15.540 ( -0.403 -2.296 -2.740) 3.598 15.540 ( -0.403 -2.296 2.740) 3.598 17.968 ( 4.515 6.172 -2.083) 7.926 17.968 ( 4.515 6.172 2.083) 7.926 18.665 ( -3.444 -3.421 -4.223) 6.434 18.665 ( -3.444 -3.421 4.223) 6.434 27.415 ( -0.793 0.957 -1.829) 2.212 27.415 ( -0.793 0.957 1.829) 2.212 27.918 ( 0.214 -0.332 -0.694) 0.798 27.918 ( 0.214 -0.332 0.694) 0.798 ======================= Grid point 229 (73/84) ======================= q-point: (-0.38 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( 8.094 -5.724 -7.558) 12.467 1.306 ( 8.094 -5.724 7.558) 12.467 1.821 ( -2.073 -0.078 -7.829) 8.099 1.821 ( -2.073 -0.078 7.829) 8.099 1.959 ( -4.493 6.368 -5.728) 9.672 1.959 ( -4.493 6.368 5.728) 9.672 2.310 ( -3.769 -8.077 -8.745) 12.486 2.310 ( -3.769 -8.077 8.745) 12.486 2.586 ( 1.287 -4.476 -3.676) 5.933 2.586 ( 1.287 -4.476 3.676) 5.933 2.961 ( 6.008 2.306 -4.923) 8.102 2.961 ( 6.008 2.306 4.923) 8.102 3.236 ( -3.484 4.132 -5.480) 7.697 3.236 ( -3.484 4.132 5.480) 7.697 3.314 ( 4.401 2.043 -6.445) 8.067 3.314 ( 4.401 2.043 6.445) 8.067 3.730 ( -6.984 7.809 -2.689) 10.816 3.730 ( -6.984 7.809 2.689) 10.816 3.852 ( -0.572 -1.030 -5.378) 5.506 3.852 ( -0.572 -1.030 5.378) 5.506 3.941 ( -3.658 -2.420 -3.818) 5.815 3.941 ( -3.658 -2.420 3.818) 5.815 4.349 ( -1.017 -2.991 -2.148) 3.820 4.349 ( -1.017 -2.991 2.148) 3.820 4.427 ( -1.799 -0.562 -4.044) 4.461 4.427 ( -1.799 -0.562 4.044) 4.461 4.673 ( 0.652 -2.135 -5.869) 6.279 4.673 ( 0.652 -2.135 5.869) 6.279 5.229 ( 6.050 -2.402 -7.346) 9.815 5.229 ( 6.050 -2.402 7.346) 9.815 5.559 ( -0.201 -1.233 -2.310) 2.626 5.559 ( -0.201 -1.233 2.310) 2.626 5.853 ( 0.602 0.185 -1.446) 1.577 5.853 ( 0.602 0.185 1.446) 1.577 6.338 ( 1.457 1.709 -2.538) 3.389 6.338 ( 1.457 1.709 2.538) 3.389 7.751 ( -1.937 -0.781 -1.927) 2.841 7.751 ( -1.937 -0.781 1.927) 2.841 7.912 ( 0.765 -0.747 -1.962) 2.235 7.912 ( 0.765 -0.747 1.962) 2.235 8.214 ( 0.876 0.484 -2.631) 2.815 8.214 ( 0.876 0.484 2.631) 2.815 8.321 ( -1.774 0.558 -1.301) 2.269 8.321 ( -1.774 0.558 1.301) 2.269 8.591 ( -2.783 -3.128 -1.318) 4.390 8.591 ( -2.783 -3.128 1.318) 4.390 8.793 ( 3.157 0.174 -3.135) 4.453 8.793 ( 3.157 0.174 3.135) 4.453 12.251 ( -0.142 -1.420 -8.508) 8.627 12.251 ( -0.142 -1.420 8.508) 8.627 12.762 ( -1.216 -1.829 -0.446) 2.241 12.762 ( -1.216 -1.829 0.446) 2.241 13.067 ( 1.439 2.333 -3.760) 4.654 13.067 ( 1.439 2.333 3.760) 4.654 14.957 ( 3.673 -3.718 -3.718) 6.414 14.957 ( 3.673 -3.718 3.718) 6.414 15.579 ( 1.261 -2.365 -3.001) 4.023 15.579 ( 1.261 -2.365 3.001) 4.023 17.923 ( 2.582 6.283 -2.839) 7.362 17.923 ( 2.582 6.283 2.839) 7.362 18.631 ( -5.532 -0.097 -6.298) 8.383 18.631 ( -5.532 -0.097 6.298) 8.383 27.384 ( -1.710 0.893 -1.342) 2.350 27.384 ( -1.710 0.893 1.342) 2.350 27.923 ( 0.197 0.056 -0.802) 0.828 27.923 ( 0.197 0.056 0.802) 0.828 ======================= Grid point 231 (74/84) ======================= q-point: (-0.25 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( 10.567 -3.243 -7.791) 13.523 1.530 ( 10.567 -3.243 7.791) 13.523 1.738 ( -1.518 8.705 -12.329) 15.168 1.738 ( -1.518 8.705 12.329) 15.168 1.826 ( -5.284 -1.150 -4.942) 7.325 1.826 ( -5.284 -1.151 4.942) 7.325 2.362 ( -5.336 -7.406 -9.960) 13.510 2.362 ( -5.336 -7.406 9.960) 13.510 2.688 ( 2.382 -5.199 -3.750) 6.838 2.688 ( 2.382 -5.199 3.750) 6.838 2.972 ( 2.672 6.656 -8.987) 11.498 2.972 ( 2.672 6.656 8.987) 11.498 3.099 ( -3.869 3.894 -5.858) 8.029 3.099 ( -3.869 3.894 5.858) 8.029 3.348 ( 5.885 4.847 -5.903) 9.643 3.348 ( 5.885 4.847 5.903) 9.643 3.517 ( -2.440 9.116 -2.192) 9.688 3.517 ( -2.440 9.116 2.192) 9.688 3.814 ( -1.674 3.602 -3.827) 5.516 3.814 ( -1.674 3.602 3.827) 5.516 3.934 ( -4.257 -2.766 -3.920) 6.414 3.934 ( -4.257 -2.766 3.920) 6.414 4.368 ( -0.807 -5.244 -0.540) 5.333 4.368 ( -0.807 -5.244 0.540) 5.333 4.454 ( -0.545 -2.880 -1.009) 3.100 4.454 ( -0.545 -2.880 1.009) 3.100 4.727 ( -0.097 -3.581 -5.827) 6.840 4.727 ( -0.097 -3.581 5.827) 6.840 5.371 ( 4.534 -5.292 -14.547) 16.130 5.371 ( 4.534 -5.292 14.547) 16.130 5.579 ( 0.108 -1.346 -3.133) 3.412 5.579 ( 0.108 -1.346 3.133) 3.412 5.855 ( 0.245 0.365 -2.142) 2.187 5.855 ( 0.245 0.365 2.142) 2.187 6.323 ( 0.859 2.331 -4.375) 5.031 6.323 ( 0.859 2.331 4.375) 5.031 7.734 ( -1.379 0.087 -2.154) 2.559 7.734 ( -1.379 0.087 2.154) 2.559 7.944 ( 0.915 -2.062 -1.941) 2.976 7.944 ( 0.915 -2.062 1.941) 2.976 8.215 ( 0.663 1.077 -3.517) 3.738 8.215 ( 0.663 1.077 3.517) 3.738 8.299 ( -1.412 -1.163 -1.518) 2.377 8.299 ( -1.412 -1.163 1.518) 2.377 8.607 ( -1.410 -2.457 -1.878) 3.399 8.607 ( -1.410 -2.457 1.878) 3.399 8.835 ( 2.369 -0.584 -4.039) 4.719 8.835 ( 2.369 -0.584 4.039) 4.719 12.286 ( 0.428 -3.101 -9.122) 9.644 12.286 ( 0.428 -3.101 9.122) 9.644 12.786 ( -0.196 -2.512 -0.288) 2.536 12.786 ( -0.196 -2.512 0.288) 2.536 13.037 ( 0.383 3.206 -4.567) 5.593 13.037 ( 0.383 3.206 4.567) 5.593 15.103 ( 3.722 -8.180 -4.041) 9.854 15.103 ( 3.722 -8.180 4.041) 9.854 15.662 ( 3.288 -5.495 -3.003) 7.073 15.662 ( 3.288 -5.495 3.003) 7.073 17.839 ( -0.444 6.852 -3.344) 7.638 17.839 ( -0.444 6.852 3.344) 7.638 18.525 ( -4.887 4.807 -9.436) 11.663 18.525 ( -4.887 4.807 9.436) 11.663 27.345 ( -1.808 1.081 -0.988) 2.326 27.345 ( -1.808 1.081 0.988) 2.326 27.922 ( 0.170 0.400 -0.859) 0.963 27.922 ( 0.170 0.400 0.859) 0.963 ======================= Grid point 233 (75/84) ======================= q-point: (-0.12 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( -0.000 8.154 -18.680) 20.382 1.523 ( -0.000 8.154 18.680) 20.382 1.557 ( -0.000 14.638 -14.573) 20.656 1.557 ( -0.000 14.638 14.573) 20.656 1.925 ( 0.000 -11.047 -11.889) 16.229 1.925 ( 0.000 -11.047 11.889) 16.229 2.443 ( 0.000 -9.697 -10.461) 14.264 2.443 ( 0.000 -9.697 10.461) 14.264 2.783 ( 0.000 -4.151 -4.195) 5.902 2.783 ( 0.000 -4.151 4.195) 5.902 2.834 ( -0.000 9.407 -22.729) 24.599 2.834 ( -0.000 9.407 22.729) 24.599 3.048 ( -0.000 2.965 -4.479) 5.372 3.048 ( -0.000 2.965 4.479) 5.372 3.238 ( -0.000 11.750 -6.917) 13.635 3.238 ( -0.000 11.750 6.917) 13.635 3.449 ( -0.000 1.459 -4.356) 4.594 3.449 ( -0.000 1.459 4.356) 4.594 3.732 ( -0.000 3.754 -6.531) 7.533 3.732 ( -0.000 3.754 6.531) 7.533 3.936 ( 0.000 -1.639 -1.665) 2.337 3.936 ( 0.000 -1.639 1.665) 2.337 4.482 ( 0.000 -1.777 -1.783) 2.517 4.482 ( 0.000 -1.777 1.783) 2.517 4.483 ( 0.000 -7.938 -5.446) 9.627 4.483 ( 0.000 -7.938 5.446) 9.627 4.788 ( 0.000 -5.453 -6.567) 8.536 4.788 ( 0.000 -5.453 6.567) 8.536 5.456 ( 0.000 -0.710 -18.576) 18.590 5.456 ( 0.000 -0.710 18.576) 18.590 5.598 ( 0.000 -0.939 -3.517) 3.640 5.598 ( 0.000 -0.939 3.517) 3.640 5.855 ( 0.000 -0.564 -2.786) 2.843 5.855 ( 0.000 -0.564 2.786) 2.843 6.290 ( -0.000 2.698 -5.210) 5.867 6.290 ( -0.000 2.698 5.210) 5.867 7.717 ( -0.000 0.666 -1.807) 1.926 7.717 ( -0.000 0.666 1.807) 1.926 7.990 ( 0.000 -2.676 -2.399) 3.594 7.990 ( 0.000 -2.676 2.399) 3.594 8.198 ( -0.000 1.420 -3.419) 3.702 8.198 ( -0.000 1.420 3.419) 3.702 8.325 ( 0.000 -3.020 -1.488) 3.366 8.325 ( 0.000 -3.020 1.488) 3.366 8.625 ( 0.000 -1.092 -1.781) 2.089 8.625 ( 0.000 -1.092 1.781) 2.089 8.865 ( 0.000 -0.933 -4.198) 4.300 8.865 ( 0.000 -0.933 4.198) 4.300 12.352 ( 0.000 -4.705 -10.137) 11.175 12.352 ( 0.000 -4.705 10.137) 11.175 12.824 ( 0.000 -2.262 -0.228) 2.273 12.824 ( 0.000 -2.262 0.228) 2.273 12.988 ( -0.000 3.287 -4.563) 5.624 12.988 ( -0.000 3.287 4.563) 5.624 15.254 ( 0.000 -7.136 -3.714) 8.044 15.254 ( 0.000 -7.136 3.714) 8.044 15.851 ( 0.000 -15.055 -4.437) 15.695 15.851 ( 0.000 -15.055 4.437) 15.695 17.720 ( -0.000 6.583 -2.739) 7.130 17.720 ( -0.000 6.583 2.739) 7.130 18.368 ( -0.000 10.968 -9.337) 14.404 18.368 ( -0.000 10.968 9.337) 14.404 27.313 ( -0.000 1.054 -0.646) 1.236 27.313 ( -0.000 1.054 0.646) 1.236 27.915 ( -0.000 0.651 -0.715) 0.967 27.915 ( -0.000 0.651 0.715) 0.967 ======================= Grid point 239 (76/84) ======================= q-point: ( 0.25 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( -3.649 -0.000 -3.153) 4.822 1.436 ( -3.649 -0.000 3.153) 4.822 1.572 ( 1.894 0.000 -5.100) 5.440 1.572 ( 1.894 0.000 5.100) 5.440 1.719 ( 2.003 0.000 -3.154) 3.736 1.719 ( 2.003 0.000 3.154) 3.736 2.253 ( -2.984 -0.000 -3.026) 4.250 2.253 ( -2.984 -0.000 3.026) 4.250 2.534 ( -8.510 -0.000 -2.395) 8.840 2.534 ( -8.510 -0.000 2.395) 8.840 3.028 ( 7.161 0.000 -3.634) 8.030 3.028 ( 7.161 0.000 3.634) 8.030 3.054 ( 3.365 0.000 -6.850) 7.632 3.054 ( 3.365 0.000 6.850) 7.632 3.325 ( 3.728 0.000 -0.710) 3.795 3.325 ( 3.728 0.000 0.710) 3.795 3.587 ( -1.481 -0.000 -0.017) 1.481 3.587 ( -1.481 -0.000 0.017) 1.481 3.838 ( 8.830 0.000 -6.741) 11.109 3.838 ( 8.830 0.000 6.741) 11.109 3.945 ( -4.629 -0.000 -0.736) 4.687 3.945 ( -4.629 -0.000 0.736) 4.687 4.302 ( -5.659 -0.000 -0.204) 5.662 4.302 ( -5.659 -0.000 0.204) 5.662 4.627 ( -12.508 -0.000 -5.003) 13.472 4.627 ( -12.508 -0.000 5.003) 13.472 4.827 ( 4.581 0.000 -1.462) 4.809 4.827 ( 4.581 0.000 1.462) 4.809 5.244 ( -0.385 -0.000 -9.796) 9.804 5.244 ( -0.385 -0.000 9.796) 9.804 5.583 ( -1.672 -0.000 -1.012) 1.954 5.583 ( -1.672 -0.000 1.012) 1.954 5.880 ( 0.944 0.000 -1.296) 1.604 5.880 ( 0.944 0.000 1.296) 1.604 6.314 ( 2.768 0.000 -1.637) 3.216 6.314 ( 2.768 0.000 1.637) 3.216 7.777 ( -2.141 -0.000 -0.577) 2.217 7.777 ( -2.141 -0.000 0.577) 2.217 7.890 ( -0.830 -0.000 -2.377) 2.518 7.890 ( -0.830 -0.000 2.377) 2.518 8.196 ( 1.136 0.000 -1.416) 1.816 8.196 ( 1.136 0.000 1.416) 1.816 8.415 ( 0.223 0.000 -2.540) 2.550 8.415 ( 0.223 0.000 2.540) 2.550 8.562 ( -6.038 -0.000 -6.456) 8.840 8.562 ( -6.038 -0.000 6.456) 8.840 8.747 ( 1.800 0.000 -0.499) 1.868 8.747 ( 1.800 0.000 0.499) 1.868 12.249 ( -2.780 -0.000 -6.576) 7.139 12.249 ( -2.780 -0.000 6.576) 7.139 12.795 ( -4.147 -0.000 -1.101) 4.290 12.795 ( -4.147 -0.000 1.101) 4.290 13.029 ( 5.453 0.000 -2.106) 5.846 13.029 ( 5.453 0.000 2.106) 5.846 15.068 ( -6.523 -0.000 -1.116) 6.618 15.068 ( -6.523 -0.000 1.116) 6.618 15.456 ( -3.206 -0.000 -1.266) 3.447 15.456 ( -3.206 -0.000 1.266) 3.447 18.211 ( 4.989 0.000 -2.762) 5.702 18.211 ( 4.989 0.000 2.762) 5.702 18.409 ( 3.563 0.000 -14.444) 14.877 18.409 ( 3.563 0.000 14.444) 14.877 27.455 ( 0.648 0.000 -3.838) 3.893 27.455 ( 0.648 0.000 3.838) 3.893 27.894 ( 0.455 0.000 -0.519) 0.691 27.894 ( 0.455 0.000 0.519) 0.691 ======================= Grid point 241 (77/84) ======================= q-point: ( 0.38 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( -8.734 4.423 -2.719) 10.161 1.278 ( -8.734 4.423 2.719) 10.161 1.625 ( -1.615 -6.700 -4.393) 8.172 1.625 ( -1.615 -6.700 4.393) 8.172 1.878 ( 8.377 -5.963 -6.364) 12.093 1.878 ( 8.377 -5.963 6.364) 12.093 2.230 ( -3.365 -0.450 -10.753) 11.276 2.230 ( -3.365 -0.450 10.753) 11.276 2.459 ( -1.663 -0.377 -0.196) 1.717 2.459 ( -1.663 -0.377 0.196) 1.717 3.020 ( 3.389 4.163 -2.323) 5.849 3.020 ( 3.389 4.163 2.323) 5.849 3.213 ( 4.651 -6.793 -1.542) 8.376 3.213 ( 4.651 -6.793 1.542) 8.376 3.348 ( 1.233 0.837 -1.471) 2.094 3.348 ( 1.233 0.837 1.471) 2.094 3.575 ( -1.079 -1.691 -1.450) 2.475 3.575 ( -1.079 -1.691 1.450) 2.475 3.845 ( -4.693 0.495 -2.614) 5.394 3.845 ( -4.693 0.495 2.614) 5.394 3.980 ( 6.276 -0.657 -6.603) 9.134 3.980 ( 6.276 -0.657 6.603) 9.134 4.210 ( -10.855 -1.990 -2.034) 11.222 4.210 ( -10.855 -1.990 2.034) 11.222 4.473 ( -6.828 1.075 -4.680) 8.347 4.473 ( -6.828 1.075 4.680) 8.347 4.864 ( 3.486 3.049 -2.197) 5.126 4.864 ( 3.486 3.049 2.197) 5.126 5.243 ( 1.148 1.002 -6.379) 6.558 5.243 ( 1.148 1.002 6.379) 6.558 5.552 ( -2.452 0.229 -0.404) 2.496 5.552 ( -2.452 0.229 0.404) 2.496 5.885 ( 0.988 1.147 -0.850) 1.737 5.885 ( 0.988 1.147 0.850) 1.737 6.351 ( 2.865 0.232 -0.461) 2.911 6.351 ( 2.865 0.232 0.461) 2.911 7.736 ( -3.797 -0.711 -0.810) 3.947 7.736 ( -3.797 -0.711 0.810) 3.947 7.896 ( 0.977 -0.014 -2.530) 2.712 7.896 ( 0.977 -0.014 2.530) 2.712 8.215 ( 1.470 -0.065 -0.389) 1.522 8.215 ( 1.470 -0.065 0.389) 1.522 8.393 ( -0.448 2.215 -2.096) 3.083 8.393 ( -0.448 2.215 2.096) 3.083 8.510 ( -5.104 -2.645 -4.813) 7.498 8.510 ( -5.104 -2.645 4.813) 7.498 8.772 ( 2.277 0.259 -0.845) 2.442 8.772 ( 2.277 0.259 0.845) 2.442 12.226 ( -1.132 -0.301 -5.700) 5.819 12.226 ( -1.132 -0.301 5.700) 5.819 12.741 ( -4.119 -0.541 -0.674) 4.209 12.741 ( -4.119 -0.541 0.674) 4.209 13.097 ( 5.038 0.708 -2.858) 5.835 13.097 ( 5.038 0.708 2.858) 5.835 14.985 ( -2.012 2.878 -2.498) 4.309 14.985 ( -2.012 2.878 2.498) 4.309 15.450 ( -1.514 -2.787 -1.968) 3.733 15.450 ( -1.514 -2.787 1.968) 3.733 18.197 ( 5.324 7.877 -0.692) 9.533 18.197 ( 5.324 7.877 0.692) 9.533 18.497 ( -1.524 -6.772 -7.670) 10.345 18.497 ( -1.524 -6.772 7.670) 10.345 27.447 ( -0.719 0.781 -3.122) 3.298 27.447 ( -0.719 0.781 3.122) 3.298 27.905 ( 0.544 -0.377 -0.731) 0.986 27.905 ( 0.544 -0.377 0.731) 0.986 ======================= Grid point 243 (78/84) ======================= q-point: ( 0.50 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( -3.128 -2.426 -4.228) 5.792 1.172 ( -3.128 -2.426 4.228) 5.792 1.698 ( -2.752 -6.446 -6.034) 9.249 1.698 ( -2.752 -6.446 6.034) 9.249 2.023 ( -2.974 -4.746 -3.736) 6.732 2.023 ( -2.974 -4.746 3.736) 6.732 2.193 ( 4.070 2.292 -11.597) 12.502 2.193 ( 4.070 2.292 11.597) 12.502 2.489 ( 1.921 -1.813 -3.910) 4.719 2.489 ( 1.921 -1.813 3.910) 4.719 3.010 ( 3.001 2.454 -1.443) 4.137 3.010 ( 3.002 2.454 1.443) 4.137 3.286 ( -3.497 -0.327 -3.091) 4.679 3.286 ( -3.497 -0.327 3.091) 4.679 3.382 ( 5.362 -0.289 -3.093) 6.197 3.382 ( 5.362 -0.289 3.093) 6.197 3.632 ( -1.547 -7.486 -0.759) 7.682 3.632 ( -1.547 -7.486 0.759) 7.682 3.788 ( -3.892 -1.514 -2.276) 4.756 3.788 ( -3.892 -1.514 2.276) 4.756 3.984 ( -5.149 1.999 -1.606) 5.752 3.984 ( -5.149 1.999 1.606) 5.752 4.177 ( 0.239 -5.305 -1.568) 5.537 4.177 ( 0.239 -5.305 1.568) 5.537 4.406 ( -3.972 -0.633 -4.478) 6.019 4.406 ( -3.972 -0.633 4.478) 6.019 4.818 ( 1.470 7.118 -3.348) 8.002 4.818 ( 1.470 7.118 3.348) 8.002 5.249 ( 3.124 1.715 -2.110) 4.142 5.249 ( 3.124 1.715 2.110) 4.142 5.524 ( -1.984 -0.839 -1.334) 2.534 5.524 ( -1.984 -0.839 1.334) 2.534 5.874 ( 0.689 1.440 -0.639) 1.720 5.874 ( 0.689 1.440 0.639) 1.720 6.379 ( 2.347 0.860 -1.045) 2.710 6.379 ( 2.347 0.860 1.045) 2.710 7.709 ( -2.979 -1.619 -1.516) 3.714 7.709 ( -2.979 -1.619 1.516) 3.714 7.907 ( 0.786 0.163 -1.943) 2.103 7.907 ( 0.786 0.163 1.943) 2.103 8.232 ( 1.573 0.519 -1.146) 2.014 8.232 ( 1.573 0.519 1.146) 2.014 8.351 ( -1.523 1.467 -2.107) 2.985 8.351 ( -1.523 1.467 2.107) 2.985 8.496 ( -3.267 -2.899 -2.200) 4.891 8.496 ( -3.267 -2.899 2.200) 4.891 8.799 ( 2.102 0.159 -1.655) 2.680 8.799 ( 2.102 0.159 1.655) 2.680 12.223 ( -0.406 -0.551 -6.235) 6.272 12.223 ( -0.406 -0.551 6.235) 6.272 12.708 ( -3.149 -1.549 -0.392) 3.532 12.708 ( -3.149 -1.549 0.392) 3.532 13.135 ( 3.564 1.952 -3.845) 5.594 13.135 ( 3.564 1.952 3.845) 5.594 14.939 ( 0.922 1.957 -3.153) 3.824 14.939 ( 0.922 1.957 3.153) 3.824 15.488 ( -0.387 -3.632 -2.943) 4.690 15.488 ( -0.387 -3.632 2.943) 4.690 18.148 ( 5.165 7.746 -3.522) 9.954 18.148 ( 5.165 7.746 3.522) 9.954 18.544 ( -4.418 -4.802 -3.469) 7.390 18.544 ( -4.418 -4.802 3.469) 7.390 27.419 ( -1.117 1.152 -2.374) 2.865 27.419 ( -1.117 1.152 2.374) 2.865 27.917 ( 0.342 -0.363 -0.821) 0.961 27.917 ( 0.342 -0.363 0.821) 0.961 ======================= Grid point 245 (79/84) ======================= q-point: (-0.38 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 3.783 -9.795 -9.570) 14.207 1.277 ( 3.783 -9.795 9.570) 14.207 1.747 ( -2.465 -4.599 -7.255) 8.936 1.747 ( -2.465 -4.599 7.255) 8.936 1.950 ( -6.327 2.710 -8.822) 11.190 1.950 ( -6.327 2.710 8.822) 11.190 2.251 ( 3.595 0.427 -10.008) 10.643 2.251 ( 3.595 0.427 10.008) 10.643 2.548 ( 1.591 -3.196 -5.522) 6.576 2.548 ( 1.591 -3.196 5.522) 6.576 3.033 ( 4.017 0.767 -4.235) 5.888 3.033 ( 4.017 0.767 4.235) 5.888 3.193 ( -7.251 1.636 -2.738) 7.922 3.193 ( -7.251 1.636 2.738) 7.922 3.466 ( 8.125 1.204 -5.804) 10.058 3.466 ( 8.125 1.204 5.804) 10.058 3.667 ( -5.639 -2.168 -1.362) 6.193 3.667 ( -5.639 -2.168 1.362) 6.193 3.807 ( -0.192 -3.270 -2.601) 4.182 3.807 ( -0.192 -3.270 2.601) 4.182 3.895 ( -3.440 1.062 -6.678) 7.587 3.895 ( -3.440 1.062 6.678) 7.587 4.276 ( 0.057 -5.323 -0.869) 5.394 4.276 ( 0.057 -5.323 0.869) 5.394 4.381 ( -2.175 -1.919 -4.730) 5.548 4.381 ( -2.175 -1.919 4.730) 5.548 4.715 ( 0.461 6.584 -4.738) 8.125 4.715 ( 0.461 6.584 4.738) 8.125 5.278 ( 3.275 0.112 -4.211) 5.336 5.278 ( 3.275 0.112 4.211) 5.336 5.527 ( -0.857 -1.916 -2.513) 3.274 5.527 ( -0.857 -1.916 2.513) 3.274 5.866 ( 0.460 0.610 -1.285) 1.495 5.866 ( 0.460 0.610 1.285) 1.495 6.385 ( 1.337 1.608 -2.605) 3.341 6.385 ( 1.337 1.608 2.605) 3.341 7.705 ( -1.634 -1.860 -2.089) 3.239 7.705 ( -1.634 -1.860 2.089) 3.239 7.913 ( 0.442 -0.069 -1.598) 1.660 7.913 ( 0.442 -0.069 1.598) 1.660 8.243 ( 1.829 0.917 -2.707) 3.393 8.243 ( 1.829 0.917 2.707) 3.393 8.305 ( -2.403 1.031 -2.328) 3.501 8.305 ( -2.403 1.031 2.328) 3.501 8.512 ( -1.474 -3.278 -1.813) 4.026 8.512 ( -1.474 -3.278 1.813) 4.026 8.823 ( 1.421 -0.199 -2.619) 2.986 8.823 ( 1.421 -0.199 2.619) 2.986 12.230 ( -0.197 -0.898 -7.036) 7.096 12.230 ( -0.197 -0.898 7.036) 7.096 12.707 ( -1.540 -2.491 -0.334) 2.948 12.707 ( -1.540 -2.491 0.334) 2.948 13.132 ( 1.663 2.974 -4.802) 5.888 13.132 ( 1.663 2.974 4.802) 5.888 14.952 ( 1.637 -1.383 -3.588) 4.179 14.952 ( 1.637 -1.383 3.588) 4.179 15.543 ( 0.359 -3.596 -3.451) 4.997 15.543 ( 0.359 -3.596 3.451) 4.997 18.088 ( 3.571 8.518 -5.696) 10.851 18.088 ( 3.571 8.518 5.696) 10.851 18.538 ( -4.330 -2.707 -6.182) 8.018 18.538 ( -4.330 -2.707 6.182) 8.018 27.385 ( -0.910 1.430 -1.853) 2.511 27.385 ( -0.910 1.430 1.853) 2.511 27.924 ( 0.144 -0.200 -0.892) 0.925 27.924 ( 0.144 -0.200 0.892) 0.925 ======================= Grid point 247 (80/84) ======================= q-point: (-0.25 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 0.000 -12.608 -11.137) 16.822 1.501 ( 0.000 -12.608 11.137) 16.822 1.768 ( 0.000 -0.360 -8.637) 8.645 1.768 ( 0.000 -0.360 8.637) 8.645 1.826 ( -0.000 6.483 -13.741) 15.193 1.826 ( -0.000 6.483 13.741) 15.193 2.267 ( 0.000 -1.323 -10.867) 10.947 2.267 ( 0.000 -1.323 10.867) 10.947 2.624 ( 0.000 -4.997 -5.501) 7.432 2.624 ( 0.000 -4.997 5.501) 7.432 3.072 ( -0.000 3.620 -6.982) 7.865 3.072 ( -0.000 3.620 6.982) 7.865 3.086 ( -0.000 0.348 -6.821) 6.830 3.086 ( -0.000 0.348 6.821) 6.830 3.532 ( -0.000 5.008 -9.112) 10.398 3.532 ( -0.000 5.008 9.112) 10.398 3.559 ( -0.000 4.492 -3.174) 5.500 3.559 ( -0.000 4.492 3.174) 5.500 3.853 ( -0.000 2.195 -7.353) 7.674 3.853 ( -0.000 2.195 7.353) 7.674 3.854 ( 0.000 -3.481 -3.253) 4.764 3.854 ( 0.000 -3.481 3.253) 4.764 4.312 ( 0.000 -1.054 -2.655) 2.856 4.312 ( 0.000 -1.054 2.655) 2.856 4.408 ( 0.000 -2.839 -2.878) 4.043 4.408 ( 0.000 -2.839 2.878) 4.043 4.680 ( 0.000 -1.661 -7.243) 7.431 4.680 ( 0.000 -1.661 7.243) 7.431 5.329 ( 0.000 -3.650 -9.961) 10.609 5.329 ( 0.000 -3.650 9.961) 10.609 5.553 ( 0.000 -1.998 -3.118) 3.703 5.553 ( 0.000 -1.998 3.118) 3.703 5.863 ( -0.000 0.329 -1.971) 1.998 5.863 ( -0.000 0.329 1.971) 1.998 6.365 ( -0.000 2.158 -3.960) 4.510 6.365 ( -0.000 2.158 3.960) 4.510 7.718 ( 0.000 -1.075 -2.311) 2.549 7.718 ( 0.000 -1.075 2.311) 2.549 7.924 ( 0.000 -1.101 -1.768) 2.082 7.924 ( 0.000 -1.101 1.768) 2.082 8.244 ( -0.000 1.561 -4.227) 4.506 8.244 ( -0.000 1.561 4.227) 4.506 8.274 ( 0.000 -0.294 -1.820) 1.844 8.274 ( 0.000 -0.294 1.820) 1.844 8.552 ( 0.000 -3.272 -2.145) 3.913 8.552 ( 0.000 -3.272 2.145) 3.913 8.839 ( 0.000 -0.615 -3.406) 3.461 8.839 ( 0.000 -0.615 3.406) 3.461 12.249 ( 0.000 -1.910 -7.935) 8.162 12.249 ( 0.000 -1.910 7.935) 8.162 12.740 ( 0.000 -2.994 -0.329) 3.012 12.740 ( 0.000 -2.994 0.329) 3.012 13.093 ( -0.000 3.479 -5.243) 6.292 13.093 ( -0.000 3.479 5.243) 6.292 15.019 ( 0.000 -5.587 -4.002) 6.872 15.019 ( 0.000 -5.587 4.002) 6.872 15.605 ( 0.000 -4.186 -3.506) 5.461 15.605 ( 0.000 -4.186 3.506) 5.461 17.974 ( -0.000 9.435 -5.679) 11.012 17.974 ( -0.000 9.435 5.679) 11.012 18.527 ( -0.000 0.196 -8.763) 8.766 18.527 ( -0.000 0.196 8.763) 8.766 27.355 ( -0.000 1.586 -1.433) 2.138 27.355 ( -0.000 1.586 1.433) 2.138 27.926 ( -0.000 0.039 -0.944) 0.945 27.926 ( -0.000 0.039 0.944) 0.945 ======================= Grid point 257 (81/84) ======================= q-point: ( 0.38 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( -12.754 -0.000 -2.829) 13.065 1.152 ( -12.754 -0.000 2.829) 13.065 1.557 ( -0.164 -0.000 -2.652) 2.657 1.557 ( -0.164 -0.000 2.652) 2.657 1.924 ( 3.204 0.000 -6.340) 7.103 1.924 ( 3.204 0.000 6.340) 7.103 2.245 ( 4.962 0.000 -17.267) 17.966 2.245 ( 4.962 0.000 17.267) 17.966 2.463 ( 2.397 0.000 -2.460) 3.434 2.463 ( 2.397 0.000 2.460) 3.434 3.083 ( 0.824 0.000 -0.183) 0.844 3.083 ( 0.824 0.000 0.183) 0.844 3.235 ( 5.918 0.000 -1.175) 6.033 3.235 ( 5.918 0.000 1.175) 6.033 3.346 ( -1.313 -0.000 -2.309) 2.656 3.346 ( -1.313 -0.000 2.309) 2.656 3.513 ( -4.339 -0.000 -1.422) 4.566 3.513 ( -4.339 -0.000 1.422) 4.566 3.787 ( -3.955 -0.000 -2.090) 4.473 3.787 ( -3.955 -0.000 2.090) 4.473 4.003 ( -11.628 -0.000 -0.816) 11.657 4.003 ( -11.628 -0.000 0.816) 11.657 4.104 ( 6.076 0.000 -4.237) 7.407 4.104 ( 6.076 0.000 4.237) 7.407 4.404 ( -4.349 -0.000 -4.602) 6.332 4.404 ( -4.349 -0.000 4.602) 6.332 4.930 ( 2.445 0.000 -1.532) 2.885 4.930 ( 2.445 0.000 1.532) 2.885 5.270 ( 2.042 0.000 -2.256) 3.043 5.270 ( 2.042 0.000 2.256) 3.043 5.513 ( -3.266 -0.000 -0.865) 3.379 5.513 ( -3.266 -0.000 0.865) 3.379 5.909 ( 1.004 0.000 -0.391) 1.077 5.909 ( 1.004 0.000 0.391) 1.077 6.391 ( 2.599 0.000 -0.399) 2.629 6.391 ( 2.599 0.000 0.399) 2.629 7.680 ( -3.382 -0.000 -1.228) 3.598 7.680 ( -3.382 -0.000 1.228) 3.598 7.910 ( 0.965 0.000 -1.770) 2.016 7.910 ( 0.965 0.000 1.770) 2.016 8.239 ( 2.118 0.000 -0.935) 2.315 8.239 ( 2.118 0.000 0.935) 2.315 8.414 ( -3.520 -0.000 -2.524) 4.331 8.414 ( -3.520 -0.000 2.524) 4.331 8.415 ( -1.415 -0.000 -5.313) 5.499 8.415 ( -1.415 -0.000 5.313) 5.498 8.801 ( 1.805 0.000 -1.156) 2.143 8.801 ( 1.805 0.000 1.156) 2.143 12.215 ( -0.250 -0.000 -4.442) 4.450 12.215 ( -0.250 -0.000 4.442) 4.450 12.682 ( -3.722 -0.000 -0.321) 3.736 12.682 ( -3.722 -0.000 0.321) 3.736 13.168 ( 4.265 0.000 -3.425) 5.471 13.168 ( 4.265 0.000 3.425) 5.471 14.995 ( 0.044 0.000 -0.837) 0.838 14.995 ( 0.044 0.000 0.837) 0.838 15.410 ( -0.829 -0.000 -0.999) 1.298 15.410 ( -0.829 -0.000 0.999) 1.298 18.336 ( 3.650 0.000 -4.785) 6.018 18.336 ( 3.650 0.000 4.785) 6.018 18.399 ( -2.309 -0.000 -10.950) 11.190 18.399 ( -2.309 -0.000 10.950) 11.190 27.439 ( -1.175 -0.000 -2.957) 3.182 27.439 ( -1.175 -0.000 2.957) 3.182 27.910 ( 0.529 0.000 -0.825) 0.980 27.910 ( 0.529 0.000 0.825) 0.980 ======================= Grid point 259 (82/84) ======================= q-point: ( 0.50 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( -6.388 -4.580 -7.543) 10.894 1.042 ( -6.388 -4.580 7.543) 10.894 1.587 ( -0.811 -4.097 -3.481) 5.437 1.587 ( -0.811 -4.097 3.481) 5.437 1.942 ( -1.811 -1.352 -9.605) 9.867 1.942 ( -1.811 -1.352 9.605) 9.867 2.321 ( 7.291 2.320 -14.755) 16.620 2.321 ( 7.291 2.320 14.755) 16.620 2.500 ( 1.633 -0.500 -6.190) 6.422 2.500 ( 1.634 -0.500 6.190) 6.422 3.078 ( 1.874 1.871 -0.771) 2.758 3.078 ( 1.874 1.871 0.771) 2.758 3.243 ( -3.822 1.703 -3.777) 5.637 3.243 ( -3.822 1.703 3.777) 5.637 3.381 ( 0.107 -4.935 -4.163) 6.457 3.381 ( 0.107 -4.935 4.163) 6.457 3.526 ( 2.243 -4.146 -0.883) 4.796 3.526 ( 2.243 -4.146 0.883) 4.796 3.748 ( -1.710 -0.757 -1.803) 2.598 3.748 ( -1.710 -0.757 1.803) 2.598 3.861 ( -9.574 -1.845 -0.751) 9.779 3.861 ( -9.574 -1.845 0.751) 9.779 4.195 ( 5.652 0.104 -2.126) 6.040 4.195 ( 5.652 0.104 2.126) 6.040 4.351 ( -3.698 -0.049 -5.242) 6.415 4.351 ( -3.698 -0.049 5.242) 6.415 4.922 ( 0.867 4.048 -2.360) 4.765 4.922 ( 0.867 4.048 2.360) 4.765 5.297 ( 2.021 0.229 -0.577) 2.114 5.297 ( 2.021 0.229 0.577) 2.114 5.480 ( -2.210 -0.936 -1.769) 2.981 5.480 ( -2.210 -0.936 1.769) 2.981 5.907 ( 0.516 1.512 -0.280) 1.622 5.907 ( 0.516 1.512 0.280) 1.622 6.416 ( 1.513 0.452 -1.273) 2.029 6.416 ( 1.513 0.452 1.273) 2.029 7.653 ( -1.854 -1.099 -1.574) 2.668 7.653 ( -1.854 -1.099 1.574) 2.668 7.918 ( 0.487 0.170 -1.225) 1.330 7.918 ( 0.487 0.170 1.225) 1.330 8.267 ( 2.442 0.471 -1.989) 3.185 8.267 ( 2.442 0.471 1.989) 3.185 8.344 ( -3.097 1.302 -3.619) 4.937 8.344 ( -3.097 1.302 3.619) 4.937 8.430 ( -0.882 -1.932 -1.947) 2.881 8.430 ( -0.882 -1.932 1.947) 2.881 8.820 ( 1.060 0.000 -1.594) 1.915 8.820 ( 1.060 0.000 1.594) 1.915 12.215 ( 0.002 -0.191 -4.731) 4.735 12.215 ( 0.002 -0.191 4.731) 4.735 12.650 ( -2.094 -1.057 -0.115) 2.349 12.650 ( -2.094 -1.057 0.115) 2.349 13.202 ( 2.273 1.355 -4.076) 4.859 13.202 ( 2.273 1.355 4.076) 4.859 14.983 ( 0.731 2.073 -2.225) 3.128 14.983 ( 0.731 2.073 2.225) 3.128 15.429 ( -0.245 -3.156 -2.413) 3.981 15.429 ( -0.245 -3.156 2.413) 3.981 18.302 ( 2.111 5.143 -6.001) 8.180 18.302 ( 2.111 5.143 6.001) 8.180 18.431 ( -1.980 -3.563 -3.495) 5.369 18.431 ( -1.980 -3.563 3.495) 5.369 27.420 ( -0.779 0.685 -2.604) 2.803 27.420 ( -0.779 0.685 2.604) 2.803 27.917 ( 0.259 -0.190 -0.839) 0.899 27.917 ( 0.259 -0.190 0.839) 0.899 ======================= Grid point 261 (83/84) ======================= q-point: (-0.38 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 0.000 -10.589 -10.296) 14.770 1.128 ( 0.000 -10.589 10.296) 14.770 1.652 ( 0.000 -5.253 -5.985) 7.963 1.652 ( 0.000 -5.253 5.985) 7.963 1.932 ( -0.000 0.399 -10.590) 10.597 1.932 ( -0.000 0.399 10.590) 10.597 2.326 ( -0.000 3.732 -11.353) 11.950 2.326 ( -0.000 3.732 11.353) 11.950 2.523 ( 0.000 -1.613 -6.948) 7.133 2.523 ( 0.000 -1.613 6.948) 7.133 3.094 ( 0.000 -0.346 -1.844) 1.876 3.094 ( 0.000 -0.346 1.844) 1.876 3.150 ( -0.000 3.759 -5.149) 6.375 3.150 ( -0.000 3.759 5.149) 6.375 3.471 ( 0.000 -6.104 -6.100) 8.629 3.471 ( 0.000 -6.104 6.100) 8.629 3.598 ( 0.000 -2.319 -1.292) 2.655 3.598 ( 0.000 -2.319 1.292) 2.655 3.791 ( 0.000 -0.156 -1.600) 1.608 3.791 ( 0.000 -0.156 1.600) 1.608 3.823 ( 0.000 -5.785 -2.451) 6.282 3.823 ( 0.000 -5.785 2.451) 6.282 4.231 ( 0.000 -0.689 -2.713) 2.799 4.231 ( 0.000 -0.689 2.713) 2.799 4.334 ( 0.000 -1.698 -6.628) 6.842 4.334 ( 0.000 -1.698 6.628) 6.842 4.836 ( -0.000 7.643 -3.230) 8.297 4.836 ( -0.000 7.643 3.230) 8.297 5.307 ( -0.000 0.620 -2.275) 2.358 5.307 ( -0.000 0.620 2.275) 2.358 5.488 ( 0.000 -1.980 -2.551) 3.229 5.488 ( 0.000 -1.980 2.551) 3.229 5.885 ( -0.000 1.521 -0.714) 1.680 5.885 ( -0.000 1.521 0.714) 1.680 6.415 ( -0.000 1.043 -2.091) 2.337 6.415 ( -0.000 1.043 2.091) 2.337 7.664 ( 0.000 -1.872 -1.938) 2.694 7.664 ( 0.000 -1.872 1.938) 2.695 7.918 ( -0.000 0.244 -1.252) 1.275 7.918 ( -0.000 0.244 1.252) 1.275 8.288 ( -0.000 0.884 -0.917) 1.274 8.288 ( -0.000 0.884 0.917) 1.274 8.289 ( -0.000 1.262 -5.607) 5.747 8.289 ( -0.000 1.262 5.607) 5.747 8.457 ( 0.000 -2.634 -2.085) 3.359 8.457 ( 0.000 -2.634 2.085) 3.359 8.829 ( 0.000 -0.135 -2.112) 2.116 8.829 ( 0.000 -0.135 2.112) 2.116 12.219 ( 0.000 -0.379 -5.733) 5.745 12.219 ( 0.000 -0.379 5.733) 5.745 12.660 ( 0.000 -2.045 -0.213) 2.056 12.660 ( 0.000 -2.045 0.213) 2.056 13.187 ( -0.000 2.518 -4.717) 5.347 13.187 ( -0.000 2.518 4.717) 5.347 14.962 ( -0.000 1.179 -3.256) 3.463 14.962 ( -0.000 1.179 3.256) 3.463 15.486 ( 0.000 -4.094 -3.382) 5.310 15.486 ( 0.000 -4.094 3.382) 5.310 18.234 ( -0.000 6.849 -8.310) 10.769 18.234 ( -0.000 6.849 8.310) 10.769 18.460 ( 0.000 -3.221 -6.584) 7.330 18.460 ( 0.000 -3.221 6.584) 7.330 27.400 ( -0.000 1.219 -2.263) 2.571 27.400 ( -0.000 1.219 2.263) 2.571 27.922 ( 0.000 -0.249 -0.873) 0.907 27.922 ( 0.000 -0.249 0.873) 0.907 ======================= Grid point 277 (84/84) ======================= q-point: (-0.50 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.86e-04 2.86e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( 0.000 0.000 -8.949) 8.949 0.949 ( 0.000 0.000 8.949) 8.949 1.553 ( 0.000 0.000 -1.207) 1.207 1.553 ( -0.000 -0.000 1.207) 1.207 1.921 ( -0.000 -0.000 -12.052) 12.052 1.921 ( 0.000 0.000 12.052) 12.052 2.400 ( -0.000 -0.000 -18.184) 18.184 2.400 ( 0.000 0.000 18.184) 18.184 2.506 ( 0.000 0.000 -6.481) 6.481 2.506 ( -0.000 -0.000 6.481) 6.481 3.109 ( 0.000 0.000 -0.352) 0.352 3.109 ( 0.000 0.000 0.352) 0.352 3.227 ( 0.000 0.000 -4.246) 4.246 3.227 ( -0.000 -0.000 4.246) 4.246 3.324 ( 0.000 0.000 -2.739) 2.739 3.324 ( 0.000 0.000 2.739) 2.739 3.543 ( -0.000 -0.000 -2.483) 2.483 3.543 ( 0.000 0.000 2.483) 2.483 3.691 ( 0.000 0.000 -1.665) 1.665 3.691 ( -0.000 -0.000 1.665) 1.665 3.788 ( 0.000 0.000 -0.054) 0.054 3.788 ( 0.000 0.000 0.054) 0.054 4.256 ( -0.000 -0.000 -0.314) 0.314 4.256 ( -0.000 -0.000 0.314) 0.314 4.311 ( 0.000 0.000 -7.988) 7.988 4.311 ( 0.000 0.000 7.988) 7.988 4.958 ( 0.000 0.000 -0.947) 0.947 4.958 ( 0.000 0.000 0.947) 0.947 5.313 ( 0.000 0.000 -2.004) 2.004 5.313 ( -0.000 -0.000 2.004) 2.004 5.454 ( 0.000 0.000 -2.088) 2.088 5.454 ( 0.000 0.000 2.088) 2.088 5.923 ( 0.000 0.000 -0.038) 0.038 5.923 ( 0.000 0.000 0.038) 0.038 6.430 ( 0.000 0.000 -1.345) 1.345 6.430 ( 0.000 0.000 1.345) 1.345 7.632 ( 0.000 0.000 -1.531) 1.531 7.632 ( 0.000 0.000 1.531) 1.531 7.923 ( -0.000 -0.000 -0.897) 0.897 7.923 ( 0.000 0.000 0.897) 0.897 8.308 ( 0.000 0.000 -0.416) 0.416 8.308 ( 0.000 0.000 0.416) 0.416 8.310 ( -0.000 -0.000 -6.271) 6.271 8.310 ( -0.000 -0.000 6.271) 6.271 8.412 ( 0.000 0.000 -2.156) 2.156 8.412 ( 0.000 0.000 2.156) 2.156 8.827 ( 0.000 0.000 -1.563) 1.563 8.827 ( 0.000 0.000 1.563) 1.563 12.214 ( 0.000 0.000 -4.197) 4.197 12.214 ( 0.000 0.000 4.197) 4.197 12.627 ( 0.000 0.000 -0.088) 0.088 12.627 ( 0.000 0.000 0.088) 0.088 13.228 ( 0.000 0.000 -4.044) 4.044 13.228 ( 0.000 0.000 4.044) 4.044 15.007 ( 0.000 0.000 -0.122) 0.122 15.007 ( 0.000 0.000 0.122) 0.122 15.401 ( 0.000 0.000 -1.305) 1.305 15.401 ( 0.000 0.000 1.305) 1.305 18.344 ( 0.000 0.000 -9.427) 9.427 18.344 ( 0.000 0.000 9.427) 9.427 18.401 ( 0.000 0.000 -5.928) 5.928 18.401 ( 0.000 0.000 5.928) 5.928 27.420 ( 0.000 0.000 -2.646) 2.646 27.420 ( 0.000 0.000 2.646) 2.646 27.917 ( 0.000 0.000 -0.823) 0.823 27.917 ( 0.000 0.000 0.823) 0.823 =================== 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 3/25344 10.0 40.365 37.874 51.241 0.000 0.000 -0.000 3/25344 20.0 9.980 10.030 12.804 0.000 0.000 0.000 3/25344 30.0 5.038 4.952 6.338 0.000 0.000 0.000 3/25344 40.0 3.236 3.116 4.040 0.000 0.000 0.000 3/25344 50.0 2.360 2.240 2.936 0.000 0.000 0.000 3/25344 60.0 1.855 1.746 2.306 0.000 0.000 0.000 3/25344 70.0 1.531 1.432 1.904 0.000 0.000 0.000 3/25344 80.0 1.307 1.216 1.627 0.000 0.000 0.000 3/25344 90.0 1.142 1.058 1.426 0.000 0.000 0.000 3/25344 100.0 1.017 0.939 1.272 0.000 0.000 0.000 3/25344 110.0 0.918 0.845 1.152 0.000 0.000 0.000 3/25344 120.0 0.839 0.769 1.055 0.000 0.000 0.000 3/25344 130.0 0.773 0.707 0.976 0.000 0.000 0.000 3/25344 140.0 0.718 0.655 0.909 0.000 0.000 0.000 3/25344 150.0 0.672 0.611 0.852 0.000 0.000 0.000 3/25344 160.0 0.631 0.573 0.803 0.000 0.000 0.000 3/25344 170.0 0.596 0.540 0.760 0.000 0.000 0.000 3/25344 180.0 0.565 0.512 0.722 0.000 0.000 0.000 3/25344 190.0 0.538 0.486 0.688 0.000 0.000 0.000 3/25344 200.0 0.513 0.463 0.658 0.000 0.000 0.000 3/25344 210.0 0.491 0.443 0.631 0.000 0.000 0.000 3/25344 220.0 0.471 0.425 0.606 0.000 0.000 0.000 3/25344 230.0 0.453 0.408 0.583 0.000 0.000 0.000 3/25344 240.0 0.436 0.392 0.562 0.000 0.000 0.000 3/25344 250.0 0.421 0.378 0.543 0.000 0.000 0.000 3/25344 260.0 0.407 0.365 0.525 0.000 0.000 0.000 3/25344 270.0 0.394 0.353 0.508 0.000 0.000 0.000 3/25344 280.0 0.381 0.342 0.492 0.000 0.000 0.000 3/25344 290.0 0.370 0.332 0.478 0.000 0.000 0.000 3/25344 300.0 0.359 0.322 0.464 0.000 0.000 0.000 3/25344 310.0 0.349 0.313 0.451 0.000 0.000 0.000 3/25344 320.0 0.340 0.304 0.439 0.000 0.000 0.000 3/25344 330.0 0.331 0.296 0.427 0.000 0.000 0.000 3/25344 340.0 0.322 0.289 0.416 0.000 0.000 0.000 3/25344 350.0 0.314 0.281 0.406 0.000 0.000 0.000 3/25344 360.0 0.307 0.275 0.396 0.000 0.000 0.000 3/25344 370.0 0.300 0.268 0.387 0.000 0.000 0.000 3/25344 380.0 0.293 0.262 0.378 0.000 0.000 0.000 3/25344 390.0 0.286 0.256 0.370 0.000 0.000 0.000 3/25344 400.0 0.280 0.250 0.361 0.000 0.000 0.000 3/25344 410.0 0.274 0.245 0.354 0.000 0.000 0.000 3/25344 420.0 0.269 0.240 0.346 0.000 0.000 0.000 3/25344 430.0 0.263 0.235 0.339 0.000 0.000 0.000 3/25344 440.0 0.258 0.230 0.332 0.000 0.000 0.000 3/25344 450.0 0.253 0.226 0.326 0.000 0.000 0.000 3/25344 460.0 0.248 0.221 0.320 0.000 0.000 0.000 3/25344 470.0 0.244 0.217 0.313 0.000 0.000 0.000 3/25344 480.0 0.239 0.213 0.308 0.000 0.000 0.000 3/25344 490.0 0.235 0.209 0.302 0.000 0.000 0.000 3/25344 500.0 0.231 0.206 0.297 0.000 0.000 0.000 3/25344 510.0 0.227 0.202 0.291 0.000 0.000 0.000 3/25344 520.0 0.223 0.199 0.286 0.000 0.000 0.000 3/25344 530.0 0.219 0.195 0.281 0.000 0.000 0.000 3/25344 540.0 0.216 0.192 0.277 0.000 0.000 0.000 3/25344 550.0 0.212 0.189 0.272 0.000 0.000 0.000 3/25344 560.0 0.209 0.186 0.268 0.000 0.000 0.000 3/25344 570.0 0.206 0.183 0.264 0.000 0.000 0.000 3/25344 580.0 0.202 0.180 0.259 0.000 0.000 0.000 3/25344 590.0 0.199 0.177 0.255 0.000 0.000 0.000 3/25344 600.0 0.196 0.175 0.252 0.000 0.000 0.000 3/25344 610.0 0.194 0.172 0.248 0.000 0.000 0.000 3/25344 620.0 0.191 0.170 0.244 0.000 0.000 0.000 3/25344 630.0 0.188 0.167 0.241 0.000 0.000 0.000 3/25344 640.0 0.186 0.165 0.237 0.000 0.000 0.000 3/25344 650.0 0.183 0.162 0.234 0.000 0.000 0.000 3/25344 660.0 0.180 0.160 0.230 0.000 0.000 0.000 3/25344 670.0 0.178 0.158 0.227 0.000 0.000 0.000 3/25344 680.0 0.176 0.156 0.224 0.000 0.000 0.000 3/25344 690.0 0.173 0.154 0.221 0.000 0.000 0.000 3/25344 700.0 0.171 0.152 0.218 0.000 0.000 0.000 3/25344 710.0 0.169 0.150 0.215 0.000 0.000 0.000 3/25344 720.0 0.167 0.148 0.213 0.000 0.000 0.000 3/25344 730.0 0.165 0.146 0.210 0.000 0.000 0.000 3/25344 740.0 0.163 0.144 0.207 0.000 0.000 0.000 3/25344 750.0 0.161 0.143 0.205 0.000 0.000 0.000 3/25344 760.0 0.159 0.141 0.202 0.000 0.000 0.000 3/25344 770.0 0.157 0.139 0.200 0.000 0.000 0.000 3/25344 780.0 0.155 0.138 0.197 0.000 0.000 0.000 3/25344 790.0 0.154 0.136 0.195 0.000 0.000 0.000 3/25344 800.0 0.152 0.134 0.193 0.000 0.000 0.000 3/25344 810.0 0.150 0.133 0.191 0.000 0.000 0.000 3/25344 820.0 0.148 0.131 0.188 0.000 0.000 0.000 3/25344 830.0 0.147 0.130 0.186 0.000 0.000 0.000 3/25344 840.0 0.145 0.128 0.184 0.000 0.000 0.000 3/25344 850.0 0.144 0.127 0.182 0.000 0.000 0.000 3/25344 860.0 0.142 0.126 0.180 0.000 0.000 0.000 3/25344 870.0 0.141 0.124 0.178 0.000 0.000 0.000 3/25344 880.0 0.139 0.123 0.176 0.000 0.000 0.000 3/25344 890.0 0.138 0.122 0.174 0.000 0.000 0.000 3/25344 900.0 0.136 0.120 0.173 0.000 0.000 0.000 3/25344 910.0 0.135 0.119 0.171 0.000 0.000 0.000 3/25344 920.0 0.134 0.118 0.169 0.000 0.000 0.000 3/25344 930.0 0.132 0.117 0.167 0.000 0.000 0.000 3/25344 940.0 0.131 0.116 0.166 0.000 0.000 0.000 3/25344 950.0 0.130 0.115 0.164 0.000 0.000 0.000 3/25344 960.0 0.128 0.113 0.162 0.000 0.000 0.000 3/25344 970.0 0.127 0.112 0.161 0.000 0.000 0.000 3/25344 980.0 0.126 0.111 0.159 0.000 0.000 0.000 3/25344 990.0 0.125 0.110 0.158 0.000 0.000 0.000 3/25344 1000.0 0.124 0.109 0.156 0.000 0.000 0.000 3/25344 Thermal conductivity related properties were written into "kappa-m886.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:32:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|