# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/8b8d8f63-64b9-4125-b2dd-6394061465e1/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for Rb2As2Pt / Cmcm (63) / materials id 13445](https://mdr.nims.go.jp/datasets/148fc48f-5e5d-4b99-8e0a-2ccf3968028c) ## Fulltext ----------------------------- ------- calculate fc2 ------- ----------------------------- \_ \_ \_\_ \| \|\_\_ \_\_\_ \_ \_\_ \_\_\_ \_ \_\_ \_ \_ \| '\_ \\\| '\_ \\ / \_ \\\| '\_ \\ / \_ \\ \| '\_ \\\| \| \| \| \| \|\_) \| \| \| \| (\_) \| \| \| \| (\_) \|\| \|\_) \| \|\_\| \| \| .\_\_/\|\_\| \|\_\|\\\_\_\_/\|\_\| \|\_\|\\\_\_\_(\_) .\_\_/ \\\_\_, \| \|\_\| \|\_\| \|\_\_\_/ 2.47.1 -------------------------\[time 2026-01-08 00:16:04\]------------------------- 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: \[2 1 3\] Primitive matrix: \[0.5 0.5 0. \] \[-0.5 0.5 0. \] \[0. 0. 1.\] Spacegroup: Cmcm (63) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.283097295000000 -7.316904714999998 0.000000000000000 b 3.283097295000000 7.316904714999998 0.000000000000000 c 0.000000000000000 0.000000000000000 6.253684770000000 Atomic positions (fractional): \*1 As 0.08146970883981 0.28984472360294 0.75000000000000 74.922 2 As 0.28984472360294 0.08146970883981 0.25000000000000 74.922 3 As 0.91853029116019 0.71015527639706 0.25000000000000 74.922 4 As 0.71015527639706 0.91853029116019 0.75000000000000 74.922 \*5 Rb 0.20543799083694 0.79456200916306 0.75000000000000 85.468 \*6 Rb 0.58379032871644 0.41620967128356 0.75000000000000 85.468 7 Rb 0.79456200916306 0.20543799083694 0.25000000000000 85.468 8 Rb 0.41620967128356 0.58379032871644 0.25000000000000 85.468 \*9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 10 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.566194589999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.633809429999996 0.000000000000000 c 0.000000000000000 0.000000000000000 6.253684770000000 Atomic positions (fractional): \*1 As 0.18565721622137 0.10418750738157 0.75000000000000 74.922 \> 1 2 As 0.68565721622137 0.39581249261843 0.25000000000000 74.922 \> 2 3 As 0.31434278377863 0.39581249261843 0.25000000000000 74.922 \> 3 4 As 0.81434278377863 0.10418750738157 0.75000000000000 74.922 \> 4 5 As 0.68565721622137 0.60418750738157 0.75000000000000 74.922 \> 1 6 As 0.18565721622137 0.89581249261843 0.25000000000000 74.922 \> 2 7 As 0.81434278377863 0.89581249261843 0.25000000000000 74.922 \> 3 8 As 0.31434278377863 0.60418750738157 0.75000000000000 74.922 \> 4 \*9 Rb 0.50000000000000 0.29456200916306 0.75000000000000 85.468 \> 5 \*10 Rb 0.00000000000000 0.41620967128356 0.75000000000000 85.468 \> 6 11 Rb 0.00000000000000 0.20543799083694 0.25000000000000 85.468 \> 7 12 Rb 0.50000000000000 0.08379032871644 0.25000000000000 85.468 \> 8 13 Rb 0.00000000000000 0.79456200916306 0.75000000000000 85.468 \> 5 14 Rb 0.50000000000000 0.91620967128356 0.75000000000000 85.468 \> 6 15 Rb 0.50000000000000 0.70543799083694 0.25000000000000 85.468 \> 7 16 Rb 0.00000000000000 0.58379032871644 0.25000000000000 85.468 \> 8 \*17 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 \> 9 18 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 \> 10 19 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 \> 9 20 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 \> 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.132389179999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.633809429999996 0.000000000000000 c 0.000000000000000 0.000000000000000 18.761054309999999 Atomic positions (fractional): \*1 As 0.09282860811069 0.10418750738157 0.25000000000000 74.922 \> 1 2 As 0.59282860811069 0.10418750738157 0.25000000000000 74.922 \> 1 3 As 0.09282860811069 0.10418750738157 0.58333333333333 74.922 \> 1 4 As 0.59282860811069 0.10418750738157 0.58333333333333 74.922 \> 1 5 As 0.09282860811069 0.10418750738157 0.91666666666667 74.922 \> 1 6 As 0.59282860811069 0.10418750738157 0.91666666666667 74.922 \> 1 7 As 0.34282860811069 0.39581249261843 0.08333333333333 74.922 \> 2 8 As 0.84282860811069 0.39581249261843 0.08333333333333 74.922 \> 2 9 As 0.34282860811069 0.39581249261843 0.41666666666667 74.922 \> 2 10 As 0.84282860811069 0.39581249261843 0.41666666666667 74.922 \> 2 11 As 0.34282860811069 0.39581249261843 0.75000000000000 74.922 \> 2 12 As 0.84282860811069 0.39581249261843 0.75000000000000 74.922 \> 2 13 As 0.15717139188931 0.39581249261843 0.08333333333333 74.922 \> 3 14 As 0.65717139188931 0.39581249261843 0.08333333333333 74.922 \> 3 15 As 0.15717139188931 0.39581249261843 0.41666666666667 74.922 \> 3 16 As 0.65717139188931 0.39581249261843 0.41666666666667 74.922 \> 3 17 As 0.15717139188931 0.39581249261843 0.75000000000000 74.922 \> 3 18 As 0.65717139188931 0.39581249261843 0.75000000000000 74.922 \> 3 19 As 0.40717139188931 0.10418750738157 0.25000000000000 74.922 \> 4 20 As 0.90717139188931 0.10418750738157 0.25000000000000 74.922 \> 4 21 As 0.40717139188931 0.10418750738157 0.58333333333333 74.922 \> 4 22 As 0.90717139188931 0.10418750738157 0.58333333333333 74.922 \> 4 23 As 0.40717139188931 0.10418750738157 0.91666666666667 74.922 \> 4 24 As 0.90717139188931 0.10418750738157 0.91666666666667 74.922 \> 4 25 As 0.34282860811069 0.60418750738157 0.25000000000000 74.922 \> 1 26 As 0.84282860811069 0.60418750738157 0.25000000000000 74.922 \> 1 27 As 0.34282860811069 0.60418750738157 0.58333333333333 74.922 \> 1 28 As 0.84282860811069 0.60418750738157 0.58333333333333 74.922 \> 1 29 As 0.34282860811069 0.60418750738157 0.91666666666667 74.922 \> 1 30 As 0.84282860811069 0.60418750738157 0.91666666666667 74.922 \> 1 31 As 0.09282860811069 0.89581249261843 0.08333333333333 74.922 \> 2 32 As 0.59282860811069 0.89581249261843 0.08333333333333 74.922 \> 2 33 As 0.09282860811069 0.89581249261843 0.41666666666667 74.922 \> 2 34 As 0.59282860811069 0.89581249261843 0.41666666666667 74.922 \> 2 35 As 0.09282860811069 0.89581249261843 0.75000000000000 74.922 \> 2 36 As 0.59282860811069 0.89581249261843 0.75000000000000 74.922 \> 2 37 As 0.40717139188931 0.89581249261843 0.08333333333333 74.922 \> 3 38 As 0.90717139188931 0.89581249261843 0.08333333333333 74.922 \> 3 39 As 0.40717139188931 0.89581249261843 0.41666666666667 74.922 \> 3 40 As 0.90717139188931 0.89581249261843 0.41666666666667 74.922 \> 3 41 As 0.40717139188931 0.89581249261843 0.75000000000000 74.922 \> 3 42 As 0.90717139188931 0.89581249261843 0.75000000000000 74.922 \> 3 43 As 0.15717139188931 0.60418750738157 0.25000000000000 74.922 \> 4 44 As 0.65717139188931 0.60418750738157 0.25000000000000 74.922 \> 4 45 As 0.15717139188931 0.60418750738157 0.58333333333333 74.922 \> 4 46 As 0.65717139188931 0.60418750738157 0.58333333333333 74.922 \> 4 47 As 0.15717139188931 0.60418750738157 0.91666666666667 74.922 \> 4 48 As 0.65717139188931 0.60418750738157 0.91666666666667 74.922 \> 4 \*49 Rb 0.25000000000000 0.29456200916306 0.25000000000000 85.468 \> 5 50 Rb 0.75000000000000 0.29456200916306 0.25000000000000 85.468 \> 5 51 Rb 0.25000000000000 0.29456200916306 0.58333333333333 85.468 \> 5 52 Rb 0.75000000000000 0.29456200916306 0.58333333333333 85.468 \> 5 53 Rb 0.25000000000000 0.29456200916306 0.91666666666667 85.468 \> 5 54 Rb 0.75000000000000 0.29456200916306 0.91666666666667 85.468 \> 5 \*55 Rb 0.00000000000000 0.41620967128356 0.25000000000000 85.468 \> 6 56 Rb 0.50000000000000 0.41620967128356 0.25000000000000 85.468 \> 6 57 Rb 0.00000000000000 0.41620967128356 0.58333333333333 85.468 \> 6 58 Rb 0.50000000000000 0.41620967128356 0.58333333333333 85.468 \> 6 59 Rb 0.00000000000000 0.41620967128356 0.91666666666667 85.468 \> 6 60 Rb 0.50000000000000 0.41620967128356 0.91666666666667 85.468 \> 6 61 Rb 0.00000000000000 0.20543799083694 0.08333333333333 85.468 \> 7 62 Rb 0.50000000000000 0.20543799083694 0.08333333333333 85.468 \> 7 63 Rb 0.00000000000000 0.20543799083694 0.41666666666667 85.468 \> 7 64 Rb 0.50000000000000 0.20543799083694 0.41666666666667 85.468 \> 7 65 Rb 0.00000000000000 0.20543799083694 0.75000000000000 85.468 \> 7 66 Rb 0.50000000000000 0.20543799083694 0.75000000000000 85.468 \> 7 67 Rb 0.25000000000000 0.08379032871644 0.08333333333333 85.468 \> 8 68 Rb 0.75000000000000 0.08379032871644 0.08333333333333 85.468 \> 8 69 Rb 0.25000000000000 0.08379032871644 0.41666666666667 85.468 \> 8 70 Rb 0.75000000000000 0.08379032871644 0.41666666666667 85.468 \> 8 71 Rb 0.25000000000000 0.08379032871644 0.75000000000000 85.468 \> 8 72 Rb 0.75000000000000 0.08379032871644 0.75000000000000 85.468 \> 8 73 Rb 0.00000000000000 0.79456200916306 0.25000000000000 85.468 \> 5 74 Rb 0.50000000000000 0.79456200916306 0.25000000000000 85.468 \> 5 75 Rb 0.00000000000000 0.79456200916306 0.58333333333333 85.468 \> 5 76 Rb 0.50000000000000 0.79456200916306 0.58333333333333 85.468 \> 5 77 Rb 0.00000000000000 0.79456200916306 0.91666666666667 85.468 \> 5 78 Rb 0.50000000000000 0.79456200916306 0.91666666666667 85.468 \> 5 79 Rb 0.25000000000000 0.91620967128356 0.25000000000000 85.468 \> 6 80 Rb 0.75000000000000 0.91620967128356 0.25000000000000 85.468 \> 6 81 Rb 0.25000000000000 0.91620967128356 0.58333333333333 85.468 \> 6 82 Rb 0.75000000000000 0.91620967128356 0.58333333333333 85.468 \> 6 83 Rb 0.25000000000000 0.91620967128356 0.91666666666667 85.468 \> 6 84 Rb 0.75000000000000 0.91620967128356 0.91666666666667 85.468 \> 6 85 Rb 0.25000000000000 0.70543799083694 0.08333333333333 85.468 \> 7 86 Rb 0.75000000000000 0.70543799083694 0.08333333333333 85.468 \> 7 87 Rb 0.25000000000000 0.70543799083694 0.41666666666667 85.468 \> 7 88 Rb 0.75000000000000 0.70543799083694 0.41666666666667 85.468 \> 7 89 Rb 0.25000000000000 0.70543799083694 0.75000000000000 85.468 \> 7 90 Rb 0.75000000000000 0.70543799083694 0.75000000000000 85.468 \> 7 91 Rb 0.00000000000000 0.58379032871644 0.08333333333333 85.468 \> 8 92 Rb 0.50000000000000 0.58379032871644 0.08333333333333 85.468 \> 8 93 Rb 0.00000000000000 0.58379032871644 0.41666666666667 85.468 \> 8 94 Rb 0.50000000000000 0.58379032871644 0.41666666666667 85.468 \> 8 95 Rb 0.00000000000000 0.58379032871644 0.75000000000000 85.468 \> 8 96 Rb 0.50000000000000 0.58379032871644 0.75000000000000 85.468 \> 8 \*97 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 \> 9 98 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 \> 9 99 Pt 0.00000000000000 0.00000000000000 0.33333333333333 195.084 \> 9 100 Pt 0.50000000000000 0.00000000000000 0.33333333333333 195.084 \> 9 101 Pt 0.00000000000000 0.00000000000000 0.66666666666667 195.084 \> 9 102 Pt 0.50000000000000 0.00000000000000 0.66666666666667 195.084 \> 9 103 Pt 0.00000000000000 0.00000000000000 0.16666666666667 195.084 \> 10 104 Pt 0.50000000000000 0.00000000000000 0.16666666666667 195.084 \> 10 105 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 \> 10 106 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 \> 10 107 Pt 0.00000000000000 0.00000000000000 0.83333333333333 195.084 \> 10 108 Pt 0.50000000000000 0.00000000000000 0.83333333333333 195.084 \> 10 109 Pt 0.25000000000000 0.50000000000000 0.00000000000000 195.084 \> 9 110 Pt 0.75000000000000 0.50000000000000 0.00000000000000 195.084 \> 9 111 Pt 0.25000000000000 0.50000000000000 0.33333333333333 195.084 \> 9 112 Pt 0.75000000000000 0.50000000000000 0.33333333333333 195.084 \> 9 113 Pt 0.25000000000000 0.50000000000000 0.66666666666667 195.084 \> 9 114 Pt 0.75000000000000 0.50000000000000 0.66666666666667 195.084 \> 9 115 Pt 0.25000000000000 0.50000000000000 0.16666666666667 195.084 \> 10 116 Pt 0.75000000000000 0.50000000000000 0.16666666666667 195.084 \> 10 117 Pt 0.25000000000000 0.50000000000000 0.50000000000000 195.084 \> 10 118 Pt 0.75000000000000 0.50000000000000 0.50000000000000 195.084 \> 10 119 Pt 0.25000000000000 0.50000000000000 0.83333333333333 195.084 \> 10 120 Pt 0.75000000000000 0.50000000000000 0.83333333333333 195.084 \> 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy\_mlp\_eval\_fc2\_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.6797081 0.0000000 0.0000000 0.0000000 6.4072006 0.0000000 0.0000000 0.0000000 15.1825731 -------------------------- Born effective charges -------------------------- 1 As -0.9838390 -0.7922527 0.0000000 -1.3929530 -0.9668451 0.0000000 0.0000000 0.0000000 -0.8374417 2 As -0.9838390 0.7922527 0.0000000 1.3929530 -0.9668451 0.0000000 0.0000000 0.0000000 -0.8374417 3 As -0.9838390 -0.7922527 0.0000000 -1.3929530 -0.9668451 0.0000000 0.0000000 0.0000000 -0.8374417 4 As -0.9838390 0.7922527 0.0000000 1.3929530 -0.9668451 0.0000000 0.0000000 0.0000000 -0.8374417 5 Rb 0.6565027 0.0000000 0.0000000 0.0000000 1.7865220 0.0000000 0.0000000 0.0000000 1.4217775 6 Rb 1.6197256 0.0000000 0.0000000 0.0000000 0.8531693 0.0000000 0.0000000 0.0000000 1.3156104 7 Rb 0.6565027 0.0000000 0.0000000 0.0000000 1.7865220 0.0000000 0.0000000 0.0000000 1.4217775 8 Rb 1.6197256 0.0000000 0.0000000 0.0000000 0.8531693 0.0000000 0.0000000 0.0000000 1.3156104 9 Pt -0.3085503 0.0000000 0.0000000 0.0000000 -0.7060011 -0.6487537 0.0000000 -0.8464528 -1.0625046 10 Pt -0.3085503 0.0000000 0.0000000 0.0000000 -0.7060011 0.6487537 0.0000000 0.8464528 -1.0625046 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 6582/6582 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected\_components. Rank of projector: 802 Number of blocks in projector: 802 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: 150 Use standard eigh solver. --- Eigsh\_solver\_block: 2 / 6 --- Block\_size: 144 Use standard eigh solver. --- Eigsh\_solver\_block: 3 / 6 --- Block\_size: 138 Use standard eigh solver. --- Eigsh\_solver\_block: 4 / 6 --- Block\_size: 138 Use standard eigh solver. --- Eigsh\_solver\_block: 5 / 6 --- Block\_size: 138 Use standard eigh solver. --- Eigsh\_solver\_block: 6 / 6 --- Block\_size: 94 Use standard eigh solver. Tree of FC basis block matrices: - (802, 786), data: False \|-- (94, 94), data: True \|-- (138, 134), data: True \|-- (138, 134), data: True \|-- (138, 134), data: True \|-- (144, 142), data: True \|-- (150, 148), data: True ----- Solver\_atoms: 1 -- 120 / 120 Time (Solver\_compr\_matrix\_reshape): 0.014 Solver\_block: 100 / 160 - Time: 0.805 Solver\_block: 160 / 160 - Time: 0.563 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.489 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 360/360 Permutation basis: 6582/6582 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected\_components. Rank of projector: 802 Number of blocks in projector: 802 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: 150 Use standard eigh solver. --- Eigsh\_solver\_block: 2 / 6 --- Block\_size: 144 Use standard eigh solver. --- Eigsh\_solver\_block: 3 / 6 --- Block\_size: 138 Use standard eigh solver. --- Eigsh\_solver\_block: 4 / 6 --- Block\_size: 138 Use standard eigh solver. --- Eigsh\_solver\_block: 5 / 6 --- Block\_size: 138 Use standard eigh solver. --- Eigsh\_solver\_block: 6 / 6 --- Block\_size: 94 Use standard eigh solver. Tree of FC basis block matrices: - (802, 786), data: False \|-- (94, 94), data: True \|-- (138, 134), data: True \|-- (138, 134), data: True \|-- (138, 134), data: True \|-- (144, 142), data: True \|-- (150, 148), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force\_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE\_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------\[time 2026-01-08 00:16:17\]------------------------- \_ \_\_\_ \_ \_\_ \_\_\| \| / \_ \\ '\_ \\ / \_\` \| \| \_\_/ \| \| \| (\_\| \| \\\_\_\_\|\_\| \|\_\|\\\_\_,\_\| ---------------------------- ------ calculate fc3 ------- ---------------------------- \_ \_\_\_\_\_ \_ \_\_ \| \|\_\_ \_\_\_ \_ \_\_ \_\_\_\|\_\_\_ / \_ \_\_ \_ \_ \| '\_ \\\| '\_ \\ / \_ \\\| '\_ \\ / \_ \\ \|\_ \\\| '\_ \\\| \| \| \| \| \|\_) \| \| \| \| (\_) \| \| \| \| (\_) \|\_\_) \| \|\_) \| \|\_\| \| \| .\_\_/\|\_\| \|\_\|\\\_\_\_/\|\_\| \|\_\|\\\_\_\_/\_\_\_\_/\| .\_\_/ \\\_\_, \| \|\_\| \|\_\| \|\_\_\_/ 3.23.0 -------------------------\[time 2026-01-08 00:16:17\]------------------------- 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): \[2 1 3\] Primitive matrix: \[0.5 0.5 0. \] \[-0.5 0.5 0. \] \[0. 0. 1.\] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.283097295000000 -7.316904714999998 0.000000000000000 b 3.283097295000000 7.316904714999998 0.000000000000000 c 0.000000000000000 0.000000000000000 6.253684770000000 Atomic positions (fractional): 1 As 0.08146970883981 0.28984472360294 0.75000000000000 74.922 2 As 0.28984472360294 0.08146970883981 0.25000000000000 74.922 3 As 0.91853029116019 0.71015527639706 0.25000000000000 74.922 4 As 0.71015527639706 0.91853029116019 0.75000000000000 74.922 5 Rb 0.20543799083694 0.79456200916306 0.75000000000000 85.468 6 Rb 0.58379032871644 0.41620967128356 0.75000000000000 85.468 7 Rb 0.79456200916306 0.20543799083694 0.25000000000000 85.468 8 Rb 0.41620967128356 0.58379032871644 0.25000000000000 85.468 9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 10 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.132389179999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.633809429999996 0.000000000000000 c 0.000000000000000 0.000000000000000 18.761054309999999 Atomic positions (fractional): 1 As 0.09282860811069 0.10418750738157 0.25000000000000 74.922 \> 1 2 As 0.59282860811069 0.10418750738157 0.25000000000000 74.922 \> 1 3 As 0.09282860811069 0.10418750738157 0.58333333333333 74.922 \> 1 4 As 0.59282860811069 0.10418750738157 0.58333333333333 74.922 \> 1 5 As 0.09282860811069 0.10418750738157 0.91666666666667 74.922 \> 1 6 As 0.59282860811069 0.10418750738157 0.91666666666667 74.922 \> 1 7 As 0.34282860811069 0.39581249261843 0.08333333333333 74.922 \> 7 8 As 0.84282860811069 0.39581249261843 0.08333333333333 74.922 \> 7 9 As 0.34282860811069 0.39581249261843 0.41666666666667 74.922 \> 7 10 As 0.84282860811069 0.39581249261843 0.41666666666667 74.922 \> 7 11 As 0.34282860811069 0.39581249261843 0.75000000000000 74.922 \> 7 12 As 0.84282860811069 0.39581249261843 0.75000000000000 74.922 \> 7 13 As 0.15717139188931 0.39581249261843 0.08333333333333 74.922 \> 13 14 As 0.65717139188931 0.39581249261843 0.08333333333333 74.922 \> 13 15 As 0.15717139188931 0.39581249261843 0.41666666666667 74.922 \> 13 16 As 0.65717139188931 0.39581249261843 0.41666666666667 74.922 \> 13 17 As 0.15717139188931 0.39581249261843 0.75000000000000 74.922 \> 13 18 As 0.65717139188931 0.39581249261843 0.75000000000000 74.922 \> 13 19 As 0.40717139188931 0.10418750738157 0.25000000000000 74.922 \> 19 20 As 0.90717139188931 0.10418750738157 0.25000000000000 74.922 \> 19 21 As 0.40717139188931 0.10418750738157 0.58333333333333 74.922 \> 19 22 As 0.90717139188931 0.10418750738157 0.58333333333333 74.922 \> 19 23 As 0.40717139188931 0.10418750738157 0.91666666666667 74.922 \> 19 24 As 0.90717139188931 0.10418750738157 0.91666666666667 74.922 \> 19 25 As 0.34282860811069 0.60418750738157 0.25000000000000 74.922 \> 1 26 As 0.84282860811069 0.60418750738157 0.25000000000000 74.922 \> 1 27 As 0.34282860811069 0.60418750738157 0.58333333333333 74.922 \> 1 28 As 0.84282860811069 0.60418750738157 0.58333333333333 74.922 \> 1 29 As 0.34282860811069 0.60418750738157 0.91666666666667 74.922 \> 1 30 As 0.84282860811069 0.60418750738157 0.91666666666667 74.922 \> 1 31 As 0.09282860811069 0.89581249261843 0.08333333333333 74.922 \> 7 32 As 0.59282860811069 0.89581249261843 0.08333333333333 74.922 \> 7 33 As 0.09282860811069 0.89581249261843 0.41666666666667 74.922 \> 7 34 As 0.59282860811069 0.89581249261843 0.41666666666667 74.922 \> 7 35 As 0.09282860811069 0.89581249261843 0.75000000000000 74.922 \> 7 36 As 0.59282860811069 0.89581249261843 0.75000000000000 74.922 \> 7 37 As 0.40717139188931 0.89581249261843 0.08333333333333 74.922 \> 13 38 As 0.90717139188931 0.89581249261843 0.08333333333333 74.922 \> 13 39 As 0.40717139188931 0.89581249261843 0.41666666666667 74.922 \> 13 40 As 0.90717139188931 0.89581249261843 0.41666666666667 74.922 \> 13 41 As 0.40717139188931 0.89581249261843 0.75000000000000 74.922 \> 13 42 As 0.90717139188931 0.89581249261843 0.75000000000000 74.922 \> 13 43 As 0.15717139188931 0.60418750738157 0.25000000000000 74.922 \> 19 44 As 0.65717139188931 0.60418750738157 0.25000000000000 74.922 \> 19 45 As 0.15717139188931 0.60418750738157 0.58333333333333 74.922 \> 19 46 As 0.65717139188931 0.60418750738157 0.58333333333333 74.922 \> 19 47 As 0.15717139188931 0.60418750738157 0.91666666666667 74.922 \> 19 48 As 0.65717139188931 0.60418750738157 0.91666666666667 74.922 \> 19 49 Rb 0.25000000000000 0.29456200916306 0.25000000000000 85.468 \> 49 50 Rb 0.75000000000000 0.29456200916306 0.25000000000000 85.468 \> 49 51 Rb 0.25000000000000 0.29456200916306 0.58333333333333 85.468 \> 49 52 Rb 0.75000000000000 0.29456200916306 0.58333333333333 85.468 \> 49 53 Rb 0.25000000000000 0.29456200916306 0.91666666666667 85.468 \> 49 54 Rb 0.75000000000000 0.29456200916306 0.91666666666667 85.468 \> 49 55 Rb 0.00000000000000 0.41620967128356 0.25000000000000 85.468 \> 55 56 Rb 0.50000000000000 0.41620967128356 0.25000000000000 85.468 \> 55 57 Rb 0.00000000000000 0.41620967128356 0.58333333333333 85.468 \> 55 58 Rb 0.50000000000000 0.41620967128356 0.58333333333333 85.468 \> 55 59 Rb 0.00000000000000 0.41620967128356 0.91666666666667 85.468 \> 55 60 Rb 0.50000000000000 0.41620967128356 0.91666666666667 85.468 \> 55 61 Rb 0.00000000000000 0.20543799083694 0.08333333333333 85.468 \> 61 62 Rb 0.50000000000000 0.20543799083694 0.08333333333333 85.468 \> 61 63 Rb 0.00000000000000 0.20543799083694 0.41666666666667 85.468 \> 61 64 Rb 0.50000000000000 0.20543799083694 0.41666666666667 85.468 \> 61 65 Rb 0.00000000000000 0.20543799083694 0.75000000000000 85.468 \> 61 66 Rb 0.50000000000000 0.20543799083694 0.75000000000000 85.468 \> 61 67 Rb 0.25000000000000 0.08379032871644 0.08333333333333 85.468 \> 67 68 Rb 0.75000000000000 0.08379032871644 0.08333333333333 85.468 \> 67 69 Rb 0.25000000000000 0.08379032871644 0.41666666666667 85.468 \> 67 70 Rb 0.75000000000000 0.08379032871644 0.41666666666667 85.468 \> 67 71 Rb 0.25000000000000 0.08379032871644 0.75000000000000 85.468 \> 67 72 Rb 0.75000000000000 0.08379032871644 0.75000000000000 85.468 \> 67 73 Rb 0.00000000000000 0.79456200916306 0.25000000000000 85.468 \> 49 74 Rb 0.50000000000000 0.79456200916306 0.25000000000000 85.468 \> 49 75 Rb 0.00000000000000 0.79456200916306 0.58333333333333 85.468 \> 49 76 Rb 0.50000000000000 0.79456200916306 0.58333333333333 85.468 \> 49 77 Rb 0.00000000000000 0.79456200916306 0.91666666666667 85.468 \> 49 78 Rb 0.50000000000000 0.79456200916306 0.91666666666667 85.468 \> 49 79 Rb 0.25000000000000 0.91620967128356 0.25000000000000 85.468 \> 55 80 Rb 0.75000000000000 0.91620967128356 0.25000000000000 85.468 \> 55 81 Rb 0.25000000000000 0.91620967128356 0.58333333333333 85.468 \> 55 82 Rb 0.75000000000000 0.91620967128356 0.58333333333333 85.468 \> 55 83 Rb 0.25000000000000 0.91620967128356 0.91666666666667 85.468 \> 55 84 Rb 0.75000000000000 0.91620967128356 0.91666666666667 85.468 \> 55 85 Rb 0.25000000000000 0.70543799083694 0.08333333333333 85.468 \> 61 86 Rb 0.75000000000000 0.70543799083694 0.08333333333333 85.468 \> 61 87 Rb 0.25000000000000 0.70543799083694 0.41666666666667 85.468 \> 61 88 Rb 0.75000000000000 0.70543799083694 0.41666666666667 85.468 \> 61 89 Rb 0.25000000000000 0.70543799083694 0.75000000000000 85.468 \> 61 90 Rb 0.75000000000000 0.70543799083694 0.75000000000000 85.468 \> 61 91 Rb 0.00000000000000 0.58379032871644 0.08333333333333 85.468 \> 67 92 Rb 0.50000000000000 0.58379032871644 0.08333333333333 85.468 \> 67 93 Rb 0.00000000000000 0.58379032871644 0.41666666666667 85.468 \> 67 94 Rb 0.50000000000000 0.58379032871644 0.41666666666667 85.468 \> 67 95 Rb 0.00000000000000 0.58379032871644 0.75000000000000 85.468 \> 67 96 Rb 0.50000000000000 0.58379032871644 0.75000000000000 85.468 \> 67 97 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 \> 97 98 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 \> 97 99 Pt 0.00000000000000 0.00000000000000 0.33333333333333 195.084 \> 97 100 Pt 0.50000000000000 0.00000000000000 0.33333333333333 195.084 \> 97 101 Pt 0.00000000000000 0.00000000000000 0.66666666666667 195.084 \> 97 102 Pt 0.50000000000000 0.00000000000000 0.66666666666667 195.084 \> 97 103 Pt 0.00000000000000 0.00000000000000 0.16666666666667 195.084 \> 103 104 Pt 0.50000000000000 0.00000000000000 0.16666666666667 195.084 \> 103 105 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 \> 103 106 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 \> 103 107 Pt 0.00000000000000 0.00000000000000 0.83333333333333 195.084 \> 103 108 Pt 0.50000000000000 0.00000000000000 0.83333333333333 195.084 \> 103 109 Pt 0.25000000000000 0.50000000000000 0.00000000000000 195.084 \> 97 110 Pt 0.75000000000000 0.50000000000000 0.00000000000000 195.084 \> 97 111 Pt 0.25000000000000 0.50000000000000 0.33333333333333 195.084 \> 97 112 Pt 0.75000000000000 0.50000000000000 0.33333333333333 195.084 \> 97 113 Pt 0.25000000000000 0.50000000000000 0.66666666666667 195.084 \> 97 114 Pt 0.75000000000000 0.50000000000000 0.66666666666667 195.084 \> 97 115 Pt 0.25000000000000 0.50000000000000 0.16666666666667 195.084 \> 103 116 Pt 0.75000000000000 0.50000000000000 0.16666666666667 195.084 \> 103 117 Pt 0.25000000000000 0.50000000000000 0.50000000000000 195.084 \> 103 118 Pt 0.75000000000000 0.50000000000000 0.50000000000000 195.084 \> 103 119 Pt 0.25000000000000 0.50000000000000 0.83333333333333 195.084 \> 103 120 Pt 0.75000000000000 0.50000000000000 0.83333333333333 195.084 \> 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py\_mlp\_eval\_fc3\_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.6797081 0.0000000 0.0000000 0.0000000 6.4072006 0.0000000 0.0000000 0.0000000 15.1825731 -------------------------- Born effective charges -------------------------- 1 As -0.9838390 -0.7922527 0.0000000 -1.3929530 -0.9668451 0.0000000 0.0000000 0.0000000 -0.8374417 2 As -0.9838390 0.7922527 0.0000000 1.3929530 -0.9668451 0.0000000 0.0000000 0.0000000 -0.8374417 3 As -0.9838390 -0.7922527 0.0000000 -1.3929530 -0.9668451 0.0000000 0.0000000 0.0000000 -0.8374417 4 As -0.9838390 0.7922527 0.0000000 1.3929530 -0.9668451 0.0000000 0.0000000 0.0000000 -0.8374417 5 Rb 0.6565027 0.0000000 0.0000000 0.0000000 1.7865220 0.0000000 0.0000000 0.0000000 1.4217775 6 Rb 1.6197256 0.0000000 0.0000000 0.0000000 0.8531693 0.0000000 0.0000000 0.0000000 1.3156104 7 Rb 0.6565027 0.0000000 0.0000000 0.0000000 1.7865220 0.0000000 0.0000000 0.0000000 1.4217775 8 Rb 1.6197256 0.0000000 0.0000000 0.0000000 0.8531693 0.0000000 0.0000000 0.0000000 1.3156104 9 Pt -0.3085503 0.0000000 0.0000000 0.0000000 -0.7060011 -0.6487537 0.0000000 -0.8464528 -1.0625046 10 Pt -0.3085503 0.0000000 0.0000000 0.0000000 -0.7060011 0.6487537 0.0000000 0.8464528 -1.0625046 ---------------------------------------------------------------------------- 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\[ 49, x, x \] using numpy.linalg.pinv. Displacements (in Angstrom): \[ 0.0100 0.0000 0.0000\] \[-0.0100 0.0000 0.0000\] \[ 0.0000 0.0100 0.0000\] \[ 0.0000 -0.0100 0.0000\] \[ 0.0000 0.0000 0.0100\] \[ 0.0000 0.0000 -0.0100\] Computing fc3\[ 55, x, x \] 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\[ 97, x, x \] 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 (xyx) -0.00000000 (xyx) -0.00000000 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------\[time 2026-01-08 00:16:29\]------------------------- \_ \_\_\_ \_ \_\_ \_\_\| \| / \_ \\ '\_ \\ / \_\` \| \| \_\_/ \| \| \| (\_\| \| \\\_\_\_\|\_\| \|\_\|\\\_\_,\_\| ---------------------------- ------ calculate LTC ------- ---------------------------- \_ \_\_\_\_\_ \_ \_\_ \| \|\_\_ \_\_\_ \_ \_\_ \_\_\_\|\_\_\_ / \_ \_\_ \_ \_ \| '\_ \\\| '\_ \\ / \_ \\\| '\_ \\ / \_ \\ \|\_ \\\| '\_ \\\| \| \| \| \| \|\_) \| \| \| \| (\_) \| \| \| \| (\_) \|\_\_) \| \|\_) \| \|\_\| \| \| .\_\_/\|\_\| \|\_\|\\\_\_\_/\|\_\| \|\_\|\\\_\_\_/\_\_\_\_/\| .\_\_/ \\\_\_, \| \|\_\| \|\_\| \|\_\_\_/ 3.23.0 -------------------------\[time 2026-01-08 00:16:30\]------------------------- 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): \[2 1 3\] Primitive matrix: \[0.5 0.5 0. \] \[-0.5 0.5 0. \] \[0. 0. 1.\] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.283097295000000 -7.316904714999998 0.000000000000000 b 3.283097295000000 7.316904714999998 0.000000000000000 c 0.000000000000000 0.000000000000000 6.253684770000000 Atomic positions (fractional): 1 As 0.08146970883981 0.28984472360294 0.75000000000000 74.922 2 As 0.28984472360294 0.08146970883981 0.25000000000000 74.922 3 As 0.91853029116019 0.71015527639706 0.25000000000000 74.922 4 As 0.71015527639706 0.91853029116019 0.75000000000000 74.922 5 Rb 0.20543799083694 0.79456200916306 0.75000000000000 85.468 6 Rb 0.58379032871644 0.41620967128356 0.75000000000000 85.468 7 Rb 0.79456200916306 0.20543799083694 0.25000000000000 85.468 8 Rb 0.41620967128356 0.58379032871644 0.25000000000000 85.468 9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 10 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.132389179999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.633809429999996 0.000000000000000 c 0.000000000000000 0.000000000000000 18.761054309999999 Atomic positions (fractional): 1 As 0.09282860811069 0.10418750738157 0.25000000000000 74.922 \> 1 2 As 0.59282860811069 0.10418750738157 0.25000000000000 74.922 \> 1 3 As 0.09282860811069 0.10418750738157 0.58333333333333 74.922 \> 1 4 As 0.59282860811069 0.10418750738157 0.58333333333333 74.922 \> 1 5 As 0.09282860811069 0.10418750738157 0.91666666666667 74.922 \> 1 6 As 0.59282860811069 0.10418750738157 0.91666666666667 74.922 \> 1 7 As 0.34282860811069 0.39581249261843 0.08333333333333 74.922 \> 7 8 As 0.84282860811069 0.39581249261843 0.08333333333333 74.922 \> 7 9 As 0.34282860811069 0.39581249261843 0.41666666666667 74.922 \> 7 10 As 0.84282860811069 0.39581249261843 0.41666666666667 74.922 \> 7 11 As 0.34282860811069 0.39581249261843 0.75000000000000 74.922 \> 7 12 As 0.84282860811069 0.39581249261843 0.75000000000000 74.922 \> 7 13 As 0.15717139188931 0.39581249261843 0.08333333333333 74.922 \> 13 14 As 0.65717139188931 0.39581249261843 0.08333333333333 74.922 \> 13 15 As 0.15717139188931 0.39581249261843 0.41666666666667 74.922 \> 13 16 As 0.65717139188931 0.39581249261843 0.41666666666667 74.922 \> 13 17 As 0.15717139188931 0.39581249261843 0.75000000000000 74.922 \> 13 18 As 0.65717139188931 0.39581249261843 0.75000000000000 74.922 \> 13 19 As 0.40717139188931 0.10418750738157 0.25000000000000 74.922 \> 19 20 As 0.90717139188931 0.10418750738157 0.25000000000000 74.922 \> 19 21 As 0.40717139188931 0.10418750738157 0.58333333333333 74.922 \> 19 22 As 0.90717139188931 0.10418750738157 0.58333333333333 74.922 \> 19 23 As 0.40717139188931 0.10418750738157 0.91666666666667 74.922 \> 19 24 As 0.90717139188931 0.10418750738157 0.91666666666667 74.922 \> 19 25 As 0.34282860811069 0.60418750738157 0.25000000000000 74.922 \> 1 26 As 0.84282860811069 0.60418750738157 0.25000000000000 74.922 \> 1 27 As 0.34282860811069 0.60418750738157 0.58333333333333 74.922 \> 1 28 As 0.84282860811069 0.60418750738157 0.58333333333333 74.922 \> 1 29 As 0.34282860811069 0.60418750738157 0.91666666666667 74.922 \> 1 30 As 0.84282860811069 0.60418750738157 0.91666666666667 74.922 \> 1 31 As 0.09282860811069 0.89581249261843 0.08333333333333 74.922 \> 7 32 As 0.59282860811069 0.89581249261843 0.08333333333333 74.922 \> 7 33 As 0.09282860811069 0.89581249261843 0.41666666666667 74.922 \> 7 34 As 0.59282860811069 0.89581249261843 0.41666666666667 74.922 \> 7 35 As 0.09282860811069 0.89581249261843 0.75000000000000 74.922 \> 7 36 As 0.59282860811069 0.89581249261843 0.75000000000000 74.922 \> 7 37 As 0.40717139188931 0.89581249261843 0.08333333333333 74.922 \> 13 38 As 0.90717139188931 0.89581249261843 0.08333333333333 74.922 \> 13 39 As 0.40717139188931 0.89581249261843 0.41666666666667 74.922 \> 13 40 As 0.90717139188931 0.89581249261843 0.41666666666667 74.922 \> 13 41 As 0.40717139188931 0.89581249261843 0.75000000000000 74.922 \> 13 42 As 0.90717139188931 0.89581249261843 0.75000000000000 74.922 \> 13 43 As 0.15717139188931 0.60418750738157 0.25000000000000 74.922 \> 19 44 As 0.65717139188931 0.60418750738157 0.25000000000000 74.922 \> 19 45 As 0.15717139188931 0.60418750738157 0.58333333333333 74.922 \> 19 46 As 0.65717139188931 0.60418750738157 0.58333333333333 74.922 \> 19 47 As 0.15717139188931 0.60418750738157 0.91666666666667 74.922 \> 19 48 As 0.65717139188931 0.60418750738157 0.91666666666667 74.922 \> 19 49 Rb 0.25000000000000 0.29456200916306 0.25000000000000 85.468 \> 49 50 Rb 0.75000000000000 0.29456200916306 0.25000000000000 85.468 \> 49 51 Rb 0.25000000000000 0.29456200916306 0.58333333333333 85.468 \> 49 52 Rb 0.75000000000000 0.29456200916306 0.58333333333333 85.468 \> 49 53 Rb 0.25000000000000 0.29456200916306 0.91666666666667 85.468 \> 49 54 Rb 0.75000000000000 0.29456200916306 0.91666666666667 85.468 \> 49 55 Rb 0.00000000000000 0.41620967128356 0.25000000000000 85.468 \> 55 56 Rb 0.50000000000000 0.41620967128356 0.25000000000000 85.468 \> 55 57 Rb 0.00000000000000 0.41620967128356 0.58333333333333 85.468 \> 55 58 Rb 0.50000000000000 0.41620967128356 0.58333333333333 85.468 \> 55 59 Rb 0.00000000000000 0.41620967128356 0.91666666666667 85.468 \> 55 60 Rb 0.50000000000000 0.41620967128356 0.91666666666667 85.468 \> 55 61 Rb 0.00000000000000 0.20543799083694 0.08333333333333 85.468 \> 61 62 Rb 0.50000000000000 0.20543799083694 0.08333333333333 85.468 \> 61 63 Rb 0.00000000000000 0.20543799083694 0.41666666666667 85.468 \> 61 64 Rb 0.50000000000000 0.20543799083694 0.41666666666667 85.468 \> 61 65 Rb 0.00000000000000 0.20543799083694 0.75000000000000 85.468 \> 61 66 Rb 0.50000000000000 0.20543799083694 0.75000000000000 85.468 \> 61 67 Rb 0.25000000000000 0.08379032871644 0.08333333333333 85.468 \> 67 68 Rb 0.75000000000000 0.08379032871644 0.08333333333333 85.468 \> 67 69 Rb 0.25000000000000 0.08379032871644 0.41666666666667 85.468 \> 67 70 Rb 0.75000000000000 0.08379032871644 0.41666666666667 85.468 \> 67 71 Rb 0.25000000000000 0.08379032871644 0.75000000000000 85.468 \> 67 72 Rb 0.75000000000000 0.08379032871644 0.75000000000000 85.468 \> 67 73 Rb 0.00000000000000 0.79456200916306 0.25000000000000 85.468 \> 49 74 Rb 0.50000000000000 0.79456200916306 0.25000000000000 85.468 \> 49 75 Rb 0.00000000000000 0.79456200916306 0.58333333333333 85.468 \> 49 76 Rb 0.50000000000000 0.79456200916306 0.58333333333333 85.468 \> 49 77 Rb 0.00000000000000 0.79456200916306 0.91666666666667 85.468 \> 49 78 Rb 0.50000000000000 0.79456200916306 0.91666666666667 85.468 \> 49 79 Rb 0.25000000000000 0.91620967128356 0.25000000000000 85.468 \> 55 80 Rb 0.75000000000000 0.91620967128356 0.25000000000000 85.468 \> 55 81 Rb 0.25000000000000 0.91620967128356 0.58333333333333 85.468 \> 55 82 Rb 0.75000000000000 0.91620967128356 0.58333333333333 85.468 \> 55 83 Rb 0.25000000000000 0.91620967128356 0.91666666666667 85.468 \> 55 84 Rb 0.75000000000000 0.91620967128356 0.91666666666667 85.468 \> 55 85 Rb 0.25000000000000 0.70543799083694 0.08333333333333 85.468 \> 61 86 Rb 0.75000000000000 0.70543799083694 0.08333333333333 85.468 \> 61 87 Rb 0.25000000000000 0.70543799083694 0.41666666666667 85.468 \> 61 88 Rb 0.75000000000000 0.70543799083694 0.41666666666667 85.468 \> 61 89 Rb 0.25000000000000 0.70543799083694 0.75000000000000 85.468 \> 61 90 Rb 0.75000000000000 0.70543799083694 0.75000000000000 85.468 \> 61 91 Rb 0.00000000000000 0.58379032871644 0.08333333333333 85.468 \> 67 92 Rb 0.50000000000000 0.58379032871644 0.08333333333333 85.468 \> 67 93 Rb 0.00000000000000 0.58379032871644 0.41666666666667 85.468 \> 67 94 Rb 0.50000000000000 0.58379032871644 0.41666666666667 85.468 \> 67 95 Rb 0.00000000000000 0.58379032871644 0.75000000000000 85.468 \> 67 96 Rb 0.50000000000000 0.58379032871644 0.75000000000000 85.468 \> 67 97 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 \> 97 98 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 \> 97 99 Pt 0.00000000000000 0.00000000000000 0.33333333333333 195.084 \> 97 100 Pt 0.50000000000000 0.00000000000000 0.33333333333333 195.084 \> 97 101 Pt 0.00000000000000 0.00000000000000 0.66666666666667 195.084 \> 97 102 Pt 0.50000000000000 0.00000000000000 0.66666666666667 195.084 \> 97 103 Pt 0.00000000000000 0.00000000000000 0.16666666666667 195.084 \> 103 104 Pt 0.50000000000000 0.00000000000000 0.16666666666667 195.084 \> 103 105 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 \> 103 106 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 \> 103 107 Pt 0.00000000000000 0.00000000000000 0.83333333333333 195.084 \> 103 108 Pt 0.50000000000000 0.00000000000000 0.83333333333333 195.084 \> 103 109 Pt 0.25000000000000 0.50000000000000 0.00000000000000 195.084 \> 97 110 Pt 0.75000000000000 0.50000000000000 0.00000000000000 195.084 \> 97 111 Pt 0.25000000000000 0.50000000000000 0.33333333333333 195.084 \> 97 112 Pt 0.75000000000000 0.50000000000000 0.33333333333333 195.084 \> 97 113 Pt 0.25000000000000 0.50000000000000 0.66666666666667 195.084 \> 97 114 Pt 0.75000000000000 0.50000000000000 0.66666666666667 195.084 \> 97 115 Pt 0.25000000000000 0.50000000000000 0.16666666666667 195.084 \> 103 116 Pt 0.75000000000000 0.50000000000000 0.16666666666667 195.084 \> 103 117 Pt 0.25000000000000 0.50000000000000 0.50000000000000 195.084 \> 103 118 Pt 0.75000000000000 0.50000000000000 0.50000000000000 195.084 \> 103 119 Pt 0.25000000000000 0.50000000000000 0.83333333333333 195.084 \> 103 120 Pt 0.75000000000000 0.50000000000000 0.83333333333333 195.084 \> 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.6797081 0.0000000 0.0000000 0.0000000 6.4072006 0.0000000 0.0000000 0.0000000 15.1825731 -------------------------- Born effective charges -------------------------- 1 As -0.9838390 -0.7922527 0.0000000 -1.3929530 -0.9668451 0.0000000 0.0000000 0.0000000 -0.8374417 2 As -0.9838390 0.7922527 0.0000000 1.3929530 -0.9668451 0.0000000 0.0000000 0.0000000 -0.8374417 3 As -0.9838390 -0.7922527 0.0000000 -1.3929530 -0.9668451 0.0000000 0.0000000 0.0000000 -0.8374417 4 As -0.9838390 0.7922527 0.0000000 1.3929530 -0.9668451 0.0000000 0.0000000 0.0000000 -0.8374417 5 Rb 0.6565027 0.0000000 0.0000000 0.0000000 1.7865220 0.0000000 0.0000000 0.0000000 1.4217775 6 Rb 1.6197256 0.0000000 0.0000000 0.0000000 0.8531693 0.0000000 0.0000000 0.0000000 1.3156104 7 Rb 0.6565027 0.0000000 0.0000000 0.0000000 1.7865220 0.0000000 0.0000000 0.0000000 1.4217775 8 Rb 1.6197256 0.0000000 0.0000000 0.0000000 0.8531693 0.0000000 0.0000000 0.0000000 1.3156104 9 Pt -0.3085503 0.0000000 0.0000000 0.0000000 -0.7060011 -0.6487537 0.0000000 -0.8464528 -1.0625046 10 Pt -0.3085503 0.0000000 0.0000000 0.0000000 -0.7060011 0.6487537 0.0000000 0.8464528 -1.0625046 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xyx) -0.00000000 (xyx) -0.00000000 (xxy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... \[ 8 8 8 \] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.62, Number of G-points: 291, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/105) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.658 ( 0.000 0.000 0.000) 0.000 1.256 ( 0.000 0.000 0.000) 0.000 1.385 ( 0.000 0.000 0.000) 0.000 1.480 ( 0.000 0.000 0.000) 0.000 1.615 ( 0.000 0.000 0.000) 0.000 1.729 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 2.041 ( 0.000 0.000 0.000) 0.000 2.059 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.170 ( 0.000 0.000 0.000) 0.000 2.202 ( 0.000 0.000 0.000) 0.000 2.529 ( 0.000 0.000 0.000) 0.000 2.609 ( 0.000 0.000 0.000) 0.000 2.665 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 3.030 ( 0.000 0.000 0.000) 0.000 3.940 ( 0.000 0.000 0.000) 0.000 4.059 ( 0.000 0.000 0.000) 0.000 4.230 ( 0.000 0.000 0.000) 0.000 4.418 ( 0.000 0.000 0.000) 0.000 4.827 ( 0.000 0.000 0.000) 0.000 5.259 ( 0.000 0.000 0.000) 0.000 5.380 ( 0.000 0.000 0.000) 0.000 6.230 ( 0.000 0.000 0.000) 0.000 8.115 ( 0.000 0.000 0.000) 0.000 8.505 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/105) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.250 ( 9.113 -8.202 0.000) 12.260 0.311 ( 16.069 1.743 0.000) 16.163 0.535 ( 20.168 -12.293 0.000) 23.620 0.680 ( 2.127 0.006 0.000) 2.127 1.287 ( 1.994 -0.219 0.000) 2.006 1.466 ( -0.713 1.866 0.000) 1.998 1.576 ( 4.446 7.041 0.000) 8.327 1.618 ( 0.090 -0.626 0.000) 0.632 1.623 ( -4.078 -0.408 0.000) 4.099 1.862 ( -0.344 -1.482 0.000) 1.521 1.900 ( -9.482 0.880 0.000) 9.523 2.127 ( -0.627 5.490 0.000) 5.526 2.166 ( 7.999 -0.235 0.000) 8.003 2.231 ( -0.289 -4.403 0.000) 4.413 2.297 ( 7.818 -1.438 0.000) 7.949 2.530 ( -6.712 -0.265 0.000) 6.717 2.658 ( 0.699 6.909 0.000) 6.944 2.677 ( 0.439 1.757 0.000) 1.812 2.846 ( 5.853 6.134 0.000) 8.479 3.149 ( -6.765 -13.869 0.000) 15.431 4.076 ( 1.481 -0.382 0.000) 1.530 4.098 ( 5.029 6.149 0.000) 7.944 4.236 ( 0.524 -0.057 0.000) 0.527 4.429 ( 1.003 0.006 0.000) 1.003 4.823 ( -0.321 0.177 0.000) 0.366 5.265 ( 0.058 -1.242 0.000) 1.243 5.395 ( 1.333 -0.003 0.000) 1.333 6.231 ( 0.045 -0.170 0.000) 0.176 8.155 ( -2.026 -6.004 0.000) 6.336 8.511 ( 0.559 0.005 0.000) 0.559 ======================= Grid point 2 (3/105) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.480 ( 7.903 -7.166 0.000) 10.668 0.564 ( 13.223 5.027 0.000) 14.146 0.730 ( 2.801 -0.088 0.000) 2.802 0.920 ( 10.049 -5.888 0.000) 11.647 1.245 ( -8.270 -5.088 0.000) 9.710 1.420 ( -1.773 3.191 0.000) 3.651 1.574 ( 5.977 3.617 0.000) 6.986 1.629 ( 0.304 -0.880 0.000) 0.931 1.697 ( 1.085 -1.035 0.000) 1.500 1.779 ( 3.847 2.837 0.000) 4.780 1.873 ( -0.298 -2.764 0.000) 2.780 2.065 ( -0.835 5.544 0.000) 5.607 2.256 ( -0.532 -3.366 0.000) 3.408 2.271 ( 1.286 2.865 0.000) 3.141 2.381 ( -3.665 -1.862 0.000) 4.111 2.402 ( -2.261 -2.875 0.000) 3.658 2.667 ( 2.352 2.052 0.000) 3.121 2.687 ( 4.939 2.958 0.000) 5.757 2.891 ( 2.019 0.713 0.000) 2.142 3.120 ( -4.435 -3.931 0.000) 5.926 4.116 ( 2.150 -0.570 0.000) 2.224 4.159 ( 5.391 3.144 0.000) 6.241 4.249 ( 0.730 -0.068 0.000) 0.734 4.448 ( 0.938 0.306 0.000) 0.986 4.812 ( -0.519 0.269 0.000) 0.585 5.281 ( 0.318 -1.679 0.000) 1.709 5.425 ( 1.659 0.052 0.000) 1.659 6.234 ( 0.063 -0.240 0.000) 0.248 8.171 ( -0.169 -2.491 0.000) 2.497 8.524 ( 0.765 0.023 0.000) 0.765 ======================= Grid point 3 (4/105) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.658 ( 5.014 -4.494 0.000) 6.733 0.723 ( 9.059 7.200 0.000) 11.572 0.780 ( 2.084 -0.457 0.000) 2.134 0.963 ( -5.156 -0.706 0.000) 5.204 1.177 ( -3.723 -4.319 0.000) 5.702 1.352 ( -2.089 2.981 0.000) 3.640 1.641 ( 0.288 -0.597 0.000) 0.662 1.643 ( 0.403 -4.017 0.000) 4.037 1.759 ( 8.843 1.987 0.000) 9.063 1.898 ( 0.053 -3.561 0.000) 3.562 1.942 ( 11.006 3.865 0.000) 11.665 2.004 ( -0.741 4.939 0.000) 4.994 2.161 ( -8.523 0.019 0.000) 8.523 2.269 ( -0.409 -1.804 0.000) 1.850 2.274 ( -6.922 -3.355 0.000) 7.693 2.486 ( 5.251 -1.068 0.000) 5.358 2.662 ( -0.680 1.743 0.000) 1.870 2.787 ( 4.915 1.568 0.000) 5.159 2.918 ( 1.008 -0.546 0.000) 1.146 3.057 ( -3.572 -0.604 0.000) 3.623 4.158 ( 1.579 -0.435 0.000) 1.638 4.235 ( 4.065 1.183 0.000) 4.234 4.262 ( 0.501 -0.032 0.000) 0.502 4.455 ( 0.141 0.499 0.000) 0.519 4.801 ( -0.424 0.207 0.000) 0.472 5.301 ( 0.363 -1.165 0.000) 1.220 5.451 ( 1.016 0.058 0.000) 1.018 6.237 ( 0.044 -0.169 0.000) 0.175 8.188 ( 0.211 -1.029 0.000) 1.050 8.537 ( 0.523 0.028 0.000) 0.524 ======================= Grid point 4 (5/105) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.726 ( 0.000 -0.000 0.000) 0.000 0.786 ( 0.000 0.000 0.000) 0.000 0.807 ( 0.000 -0.000 0.000) 0.000 0.895 ( -0.000 -0.000 0.000) 0.000 1.153 ( 0.000 -0.000 0.000) 0.000 1.314 ( 0.000 0.000 0.000) 0.000 1.647 ( 0.000 -0.000 0.000) 0.000 1.667 ( 0.000 0.000 0.000) 0.000 1.917 ( -0.000 0.000 0.000) 0.000 1.925 ( 0.000 -0.000 0.000) 0.000 1.965 ( 0.000 0.000 0.000) 0.000 1.972 ( 0.001 -0.000 0.000) 0.001 2.088 ( 0.000 -0.000 0.000) 0.000 2.201 ( 0.000 -0.000 0.000) 0.000 2.273 ( 0.000 -0.000 0.000) 0.000 2.592 ( 0.000 0.000 0.000) 0.000 2.602 ( 0.000 -0.000 0.000) 0.000 2.825 ( 0.000 -0.000 0.000) 0.000 2.932 ( 0.000 -0.000 0.000) 0.000 3.022 ( -0.000 -0.000 0.000) 0.000 4.176 ( 0.000 0.000 0.000) 0.000 4.267 ( 0.000 -0.000 0.000) 0.000 4.273 ( 0.000 -0.000 0.000) 0.000 4.452 ( 0.000 0.000 0.000) 0.000 4.795 ( 0.000 -0.000 0.000) 0.000 5.310 ( 0.000 0.000 0.000) 0.000 5.460 ( 0.000 -0.000 0.000) 0.000 6.238 ( 0.000 -0.000 0.000) 0.000 8.194 ( 0.000 -0.000 0.000) 0.000 8.542 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 10 (6/105) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.411 ( 9.988 0.000 0.000) 9.988 0.645 ( 15.506 0.000 0.000) 15.506 0.729 ( 2.740 0.000 0.000) 2.740 0.832 ( 14.458 0.000 0.000) 14.458 1.196 ( -10.114 -0.000 0.000) 10.114 1.450 ( -1.820 -0.000 0.000) 1.820 1.621 ( 0.532 0.000 0.000) 0.532 1.622 ( 6.944 0.000 0.000) 6.944 1.668 ( -3.882 -0.000 0.000) 3.882 1.814 ( 5.177 0.000 0.000) 5.177 1.845 ( -0.586 -0.000 0.000) 0.586 2.131 ( -1.842 -0.000 0.000) 1.842 2.210 ( 0.602 0.000 0.000) 0.602 2.332 ( 7.785 0.000 0.000) 7.785 2.333 ( -3.416 -0.000 0.000) 3.416 2.373 ( -9.015 -0.000 0.000) 9.015 2.698 ( 4.768 0.000 0.000) 4.768 2.704 ( 0.246 0.000 0.000) 0.246 2.939 ( 0.008 0.000 0.000) 0.008 3.039 ( -0.514 -0.000 0.000) 0.514 4.111 ( 2.238 0.000 0.000) 2.238 4.197 ( 3.952 0.000 0.000) 3.952 4.249 ( 0.750 0.000 0.000) 0.750 4.453 ( 1.159 0.000 0.000) 1.159 4.815 ( -0.558 -0.000 0.000) 0.558 5.260 ( 0.403 0.000 0.000) 0.403 5.425 ( 1.658 0.000 0.000) 1.658 6.232 ( 0.108 0.000 0.000) 0.108 8.145 ( 1.316 0.000 0.000) 1.316 8.525 ( 0.770 0.000 0.000) 0.770 ======================= Grid point 11 (7/105) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.596 ( 7.936 -2.133 0.000) 8.217 0.775 ( 1.824 -0.146 0.000) 1.830 0.839 ( 3.723 4.033 0.000) 5.488 0.969 ( -1.441 3.564 0.000) 3.845 1.087 ( 1.896 -6.601 0.000) 6.868 1.397 ( -2.791 1.708 0.000) 3.272 1.586 ( -2.381 -1.917 0.000) 3.057 1.636 ( 0.859 -0.095 0.000) 0.864 1.784 ( 8.725 0.762 0.000) 8.758 1.843 ( -0.552 -2.096 0.000) 2.168 1.985 ( 10.351 1.088 0.000) 10.408 2.079 ( -1.753 2.977 0.000) 3.455 2.185 ( -8.812 2.376 0.000) 9.126 2.227 ( -7.088 -2.258 0.000) 7.439 2.236 ( 0.914 -1.643 0.000) 1.880 2.462 ( 5.134 -1.236 0.000) 5.281 2.686 ( -1.683 0.900 0.000) 1.909 2.811 ( 5.510 0.745 0.000) 5.560 2.923 ( 0.026 1.149 0.000) 1.149 3.028 ( -2.323 -2.095 0.000) 3.128 4.153 ( 1.821 -0.184 0.000) 1.831 4.261 ( 3.150 1.172 0.000) 3.361 4.262 ( 0.544 -0.011 0.000) 0.544 4.464 ( 0.125 0.447 0.000) 0.464 4.803 ( -0.544 0.087 0.000) 0.551 5.278 ( 0.824 -1.047 0.000) 1.333 5.452 ( 0.993 0.021 0.000) 0.993 6.235 ( 0.151 -0.070 0.000) 0.167 8.173 ( 1.141 -0.550 0.000) 1.267 8.537 ( 0.511 0.014 0.000) 0.511 ======================= Grid point 12 (8/105) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.725 ( 3.718 -0.130 0.000) 3.720 0.734 ( -8.607 -3.514 0.000) 9.296 0.799 ( 0.426 -0.700 0.000) 0.819 0.957 ( 1.357 4.432 0.000) 4.635 1.177 ( 5.150 2.501 0.000) 5.725 1.331 ( -2.149 1.541 0.000) 2.645 1.622 ( 2.042 -4.252 0.000) 4.717 1.651 ( 0.744 0.389 0.000) 0.839 1.860 ( -0.470 -4.047 0.000) 4.074 1.897 ( 0.591 -1.587 0.000) 1.693 1.974 ( -10.147 0.048 0.000) 10.147 2.023 ( -1.125 3.391 0.000) 3.572 2.108 ( 2.195 1.659 0.000) 2.752 2.219 ( 7.155 1.758 0.000) 7.367 2.266 ( 1.251 -0.606 0.000) 1.390 2.559 ( 3.479 -2.406 0.000) 4.230 2.614 ( -5.388 0.406 0.000) 5.403 2.842 ( -0.840 1.681 0.000) 1.879 2.937 ( 0.991 0.506 0.000) 1.113 3.007 ( -0.455 -1.563 0.000) 1.628 4.176 ( 0.390 -0.026 0.000) 0.391 4.267 ( 0.035 0.023 0.000) 0.042 4.284 ( -0.128 1.007 0.000) 1.016 4.454 ( -0.516 0.266 0.000) 0.580 4.795 ( -0.191 0.004 0.000) 0.191 5.302 ( 0.602 -0.809 0.000) 1.008 5.460 ( -0.068 -0.004 0.000) 0.068 6.238 ( 0.151 -0.000 0.000) 0.151 8.194 ( 0.746 -0.073 0.000) 0.750 8.542 ( -0.029 0.002 0.000) 0.029 ======================= Grid point 13 (9/105) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.632 ( -5.689 -3.295 0.000) 6.574 0.730 ( -1.294 3.433 0.000) 3.669 0.790 ( -1.965 0.645 0.000) 2.069 0.956 ( 0.497 -1.543 0.000) 1.621 1.257 ( 6.690 5.094 0.000) 8.409 1.313 ( 0.521 -1.393 0.000) 1.488 1.656 ( 0.397 1.023 0.000) 1.098 1.685 ( 1.501 -0.211 0.000) 1.516 1.729 ( -11.733 -0.720 0.000) 11.755 1.870 ( -8.113 -4.028 0.000) 9.058 1.889 ( -0.657 -4.835 0.000) 4.879 1.984 ( -0.022 2.812 0.000) 2.812 2.184 ( 6.411 2.337 0.000) 6.824 2.292 ( 1.431 0.826 0.000) 1.652 2.339 ( 7.161 4.039 0.000) 8.221 2.493 ( -6.048 -0.256 0.000) 6.053 2.626 ( 0.902 -2.500 0.000) 2.658 2.775 ( -5.419 0.210 0.000) 5.423 2.932 ( -0.307 1.030 0.000) 1.075 3.043 ( 2.370 -1.999 0.000) 3.101 4.166 ( -1.208 0.420 0.000) 1.279 4.232 ( -4.362 0.676 0.000) 4.414 4.263 ( -0.467 0.045 0.000) 0.469 4.449 ( -0.119 -0.211 0.000) 0.242 4.797 ( 0.253 -0.204 0.000) 0.325 5.310 ( -0.139 -0.077 0.000) 0.159 5.450 ( -1.053 -0.069 0.000) 1.055 6.240 ( 0.108 0.168 0.000) 0.200 8.203 ( 0.640 0.730 0.000) 0.971 8.537 ( -0.531 -0.021 0.000) 0.532 ======================= Grid point 14 (10/105) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.539 ( -5.073 2.377 0.000) 5.602 0.621 ( -4.523 8.381 0.000) 9.523 0.733 ( -3.010 0.293 0.000) 3.024 0.969 ( -2.768 -0.427 0.000) 2.801 1.326 ( 2.916 2.839 0.000) 4.070 1.359 ( 1.537 -3.476 0.000) 3.801 1.521 ( -8.856 -2.636 0.000) 9.240 1.650 ( 0.135 1.486 0.000) 1.492 1.671 ( -8.142 -1.465 0.000) 8.272 1.780 ( 3.634 1.883 0.000) 4.093 1.904 ( -0.678 -1.324 0.000) 1.488 1.985 ( 0.804 -1.641 0.000) 1.828 2.236 ( -2.268 -1.415 0.000) 2.673 2.305 ( 1.238 2.206 0.000) 2.530 2.407 ( 2.656 1.072 0.000) 2.864 2.455 ( 3.663 3.575 0.000) 5.118 2.629 ( -6.269 -2.141 0.000) 6.624 2.651 ( -2.721 -0.934 0.000) 2.877 2.910 ( -0.839 1.898 0.000) 2.075 3.126 ( 3.845 -2.882 0.000) 4.806 4.127 ( -5.962 -0.347 0.000) 5.972 4.129 ( -1.924 0.825 0.000) 2.094 4.250 ( -0.697 0.075 0.000) 0.701 4.446 ( -0.342 0.053 0.000) 0.346 4.807 ( 0.424 -0.380 0.000) 0.570 5.299 ( -0.818 0.329 0.000) 0.881 5.424 ( -1.655 -0.083 0.000) 1.657 6.239 ( 0.045 0.337 0.000) 0.340 8.210 ( 1.364 1.774 0.000) 2.238 8.524 ( -0.732 -0.007 0.000) 0.732 ======================= Grid point 15 (11/105) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.396 ( -3.622 10.303 0.000) 10.921 0.439 ( -4.644 12.162 0.000) 13.018 0.680 ( -2.181 -0.002 0.000) 2.181 0.769 ( -12.022 12.946 0.000) 17.667 1.273 ( -5.790 -2.069 0.000) 6.148 1.414 ( 0.815 -3.699 0.000) 3.788 1.426 ( -9.904 -8.964 0.000) 13.358 1.629 ( 6.130 0.702 0.000) 6.170 1.638 ( 0.050 1.582 0.000) 1.583 1.895 ( -0.049 1.424 0.000) 1.425 1.906 ( 9.558 1.430 0.000) 9.665 2.029 ( 0.462 -5.029 0.000) 5.051 2.150 ( -6.561 -2.019 0.000) 6.864 2.299 ( 0.683 3.378 0.000) 3.446 2.334 ( -9.655 2.575 0.000) 9.993 2.521 ( 3.626 -1.980 0.000) 4.132 2.556 ( -1.346 -1.585 0.000) 2.079 2.666 ( 2.109 0.500 0.000) 2.168 2.862 ( -1.983 3.379 0.000) 3.918 3.233 ( 5.218 -2.490 0.000) 5.782 4.025 ( -5.403 -1.371 0.000) 5.575 4.087 ( -1.397 0.946 0.000) 1.688 4.238 ( -0.509 0.110 0.000) 0.520 4.435 ( -0.375 0.659 0.000) 0.758 4.817 ( 0.289 -0.428 0.000) 0.516 5.277 ( -1.288 0.103 0.000) 1.292 5.394 ( -1.280 -0.053 0.000) 1.281 6.236 ( -0.000 0.409 0.000) 0.409 8.234 ( 3.483 2.581 0.000) 4.335 8.511 ( -0.507 0.044 0.000) 0.509 ======================= Grid point 16 (12/105) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.266 ( -0.000 15.093 0.000) 15.093 0.267 ( -0.000 15.116 0.000) 15.116 0.418 ( -0.000 23.438 0.000) 23.438 0.658 ( 0.000 -0.038 0.000) 0.038 1.233 ( 0.000 -2.643 0.000) 2.643 1.335 ( 0.000 -5.238 0.000) 5.238 1.451 ( 0.000 -3.072 0.000) 3.072 1.626 ( -0.000 1.245 0.000) 1.245 1.731 ( 0.000 -0.212 0.000) 0.212 1.880 ( -0.000 1.991 0.000) 1.991 2.074 ( -0.000 1.718 0.000) 1.718 2.082 ( 0.000 -6.004 0.000) 6.004 2.086 ( 0.000 -1.893 0.000) 1.893 2.124 ( -0.000 0.811 0.000) 0.811 2.273 ( -0.000 4.245 0.000) 4.245 2.527 ( -0.000 0.061 0.000) 0.061 2.597 ( 0.000 -3.683 0.000) 3.683 2.685 ( -0.000 1.984 0.000) 1.984 2.791 ( -0.000 5.260 0.000) 5.260 3.358 ( 0.000 -5.609 0.000) 5.609 3.950 ( -0.000 1.149 0.000) 1.149 4.066 ( -0.000 0.760 0.000) 0.760 4.231 ( -0.000 0.106 0.000) 0.106 4.425 ( -0.000 0.777 0.000) 0.777 4.824 ( 0.000 -0.345 0.000) 0.345 5.258 ( 0.000 -0.074 0.000) 0.074 5.382 ( 0.000 -0.058 0.000) 0.058 6.233 ( -0.000 0.340 0.000) 0.340 8.289 ( 0.000 -0.229 0.000) 0.229 8.506 ( -0.000 0.062 0.000) 0.062 ======================= Grid point 19 (13/105) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.701 ( -9.038 -0.000 0.000) 9.038 0.723 ( 5.740 0.000 0.000) 5.740 0.792 ( 0.002 0.000 0.000) 0.002 0.999 ( -3.137 -0.000 0.000) 3.137 1.209 ( 9.858 0.000 0.000) 9.858 1.347 ( -2.924 -0.000 0.000) 2.924 1.573 ( 2.269 0.000 0.000) 2.269 1.656 ( 1.138 0.000 0.000) 1.138 1.821 ( -0.775 -0.000 0.000) 0.775 1.881 ( -0.929 -0.000 0.000) 0.929 1.974 ( -10.906 -0.000 0.000) 10.906 2.055 ( -1.742 -0.000 0.000) 1.742 2.125 ( 2.092 0.000 0.000) 2.092 2.240 ( 9.655 0.000 0.000) 9.655 2.259 ( 1.962 0.000 0.000) 1.962 2.533 ( 2.728 0.000 0.000) 2.728 2.617 ( -5.555 -0.000 0.000) 5.555 2.862 ( -1.695 -0.000 0.000) 1.695 2.945 ( 2.711 0.000 0.000) 2.711 2.986 ( -1.442 -0.000 0.000) 1.442 4.176 ( 0.550 0.000 0.000) 0.550 4.268 ( 0.051 0.000 0.000) 0.051 4.295 ( -0.226 -0.000 0.000) 0.226 4.458 ( -0.811 -0.000 0.000) 0.811 4.795 ( -0.270 -0.000 0.000) 0.270 5.293 ( 0.936 0.000 0.000) 0.936 5.460 ( -0.096 -0.000 0.000) 0.096 6.238 ( 0.214 0.000 0.000) 0.214 8.193 ( 1.065 0.000 0.000) 1.065 8.542 ( -0.041 -0.000 0.000) 0.041 ======================= Grid point 20 (14/105) ======================= q-point: (-0.62 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.604 ( -0.905 -0.445 0.000) 1.009 0.769 ( -1.111 1.190 0.000) 1.628 0.798 ( 0.849 0.153 0.000) 0.863 0.928 ( -3.606 -1.167 0.000) 3.791 1.304 ( -1.115 0.044 0.000) 1.116 1.334 ( 4.546 3.044 0.000) 5.471 1.657 ( 4.604 -1.562 0.000) 4.862 1.674 ( 0.986 0.856 0.000) 1.306 1.728 ( -13.830 0.063 0.000) 13.830 1.816 ( -0.964 -2.836 0.000) 2.995 1.816 ( -4.683 -1.948 0.000) 5.072 2.024 ( -0.738 1.358 0.000) 1.546 2.221 ( 5.893 1.462 0.000) 6.071 2.299 ( 2.106 0.163 0.000) 2.112 2.404 ( 7.513 3.129 0.000) 8.138 2.478 ( -6.540 -1.375 0.000) 6.683 2.588 ( 1.248 -1.365 0.000) 1.849 2.783 ( -6.108 0.369 0.000) 6.119 2.955 ( -0.229 1.648 0.000) 1.664 3.001 ( 1.057 -2.488 0.000) 2.704 4.171 ( -0.924 0.168 0.000) 0.939 4.247 ( -4.337 0.706 0.000) 4.394 4.263 ( -0.463 0.023 0.000) 0.463 4.447 ( -0.168 -0.046 0.000) 0.174 4.794 ( 0.129 -0.084 0.000) 0.154 5.305 ( 0.028 -0.310 0.000) 0.311 5.449 ( -1.082 -0.032 0.000) 1.083 6.242 ( 0.214 0.069 0.000) 0.225 8.212 ( 1.043 0.239 0.000) 1.070 8.536 ( -0.533 -0.007 0.000) 0.533 ======================= Grid point 21 (15/105) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.626 ( 3.712 6.712 0.000) 7.670 0.721 ( -2.415 1.574 0.000) 2.883 0.759 ( -2.649 4.049 0.000) 4.839 0.918 ( -0.021 -4.919 0.000) 4.919 1.312 ( 0.928 -1.822 0.000) 2.044 1.335 ( -3.644 -0.798 0.000) 3.730 1.470 ( -13.646 -2.929 0.000) 13.957 1.677 ( 0.554 1.674 0.000) 1.763 1.704 ( -0.277 4.258 0.000) 4.267 1.802 ( 4.171 0.115 0.000) 4.172 1.832 ( -0.863 -4.824 0.000) 4.901 2.005 ( 0.224 1.810 0.000) 1.824 2.221 ( -5.789 -0.412 0.000) 5.803 2.332 ( 1.710 0.993 0.000) 1.978 2.420 ( 3.472 0.548 0.000) 3.515 2.524 ( 5.126 4.071 0.000) 6.546 2.604 ( -4.606 -0.898 0.000) 4.693 2.639 ( -4.271 -0.734 0.000) 4.334 2.940 ( -0.096 1.492 0.000) 1.495 3.050 ( 1.091 -4.960 0.000) 5.078 4.137 ( -5.786 1.050 0.000) 5.880 4.142 ( -1.671 0.601 0.000) 1.776 4.251 ( -0.690 0.035 0.000) 0.690 4.448 ( 0.160 0.113 0.000) 0.196 4.801 ( 0.329 -0.268 0.000) 0.424 5.297 ( -1.092 -0.360 0.000) 1.150 5.422 ( -1.644 -0.065 0.000) 1.645 6.245 ( 0.151 0.237 0.000) 0.281 8.231 ( 1.478 0.714 0.000) 1.641 8.524 ( -0.690 0.005 0.000) 0.690 ======================= Grid point 22 (16/105) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.595 ( 1.697 11.677 0.000) 11.800 0.631 ( -2.452 9.434 0.000) 9.748 0.681 ( -2.378 0.296 0.000) 2.397 0.933 ( -1.173 5.519 0.000) 5.643 1.224 ( -8.007 -3.271 0.000) 8.649 1.288 ( -9.762 -6.928 0.000) 11.970 1.353 ( 0.856 -3.068 0.000) 3.185 1.663 ( 2.162 3.466 0.000) 4.085 1.669 ( 0.225 1.941 0.000) 1.954 1.862 ( -0.490 -4.912 0.000) 4.936 1.933 ( 9.432 1.314 0.000) 9.523 2.000 ( 0.482 1.166 0.000) 1.262 2.109 ( -6.256 -2.400 0.000) 6.700 2.345 ( 0.928 1.939 0.000) 2.150 2.373 ( -11.892 1.710 0.000) 12.014 2.502 ( 3.287 0.230 0.000) 3.295 2.563 ( 0.398 1.543 0.000) 1.593 2.682 ( 4.089 0.926 0.000) 4.193 2.917 ( -0.620 2.720 0.000) 2.790 3.130 ( 1.309 -8.106 0.000) 8.211 4.030 ( -4.070 1.171 0.000) 4.235 4.105 ( -1.266 0.993 0.000) 1.610 4.239 ( -0.499 0.061 0.000) 0.503 4.447 ( 0.099 0.660 0.000) 0.667 4.810 ( 0.245 -0.427 0.000) 0.493 5.273 ( -1.536 -0.329 0.000) 1.571 5.393 ( -1.276 -0.066 0.000) 1.278 6.244 ( 0.063 0.406 0.000) 0.411 8.258 ( 1.987 0.613 0.000) 2.079 8.512 ( -0.454 0.056 0.000) 0.457 ======================= Grid point 23 (17/105) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.506 ( -0.000 12.640 0.000) 12.640 0.508 ( -0.000 12.887 0.000) 12.887 0.657 ( 0.000 -0.053 0.000) 0.053 0.781 ( -0.000 18.403 0.000) 18.403 1.170 ( 0.000 -4.479 0.000) 4.479 1.234 ( 0.000 -5.961 0.000) 5.961 1.390 ( 0.000 -3.568 0.000) 3.568 1.654 ( -0.000 1.923 0.000) 1.923 1.712 ( 0.000 -1.918 0.000) 1.918 1.890 ( 0.000 -2.394 0.000) 2.394 2.005 ( 0.000 -1.529 0.000) 1.529 2.052 ( 0.000 -1.774 0.000) 1.774 2.110 ( -0.000 2.208 0.000) 2.208 2.140 ( -0.000 0.964 0.000) 0.964 2.333 ( -0.000 2.785 0.000) 2.785 2.539 ( -0.000 1.286 0.000) 1.286 2.554 ( 0.000 -1.110 0.000) 1.110 2.719 ( -0.000 1.778 0.000) 1.778 2.875 ( -0.000 4.294 0.000) 4.294 3.226 ( 0.000 -9.437 0.000) 9.437 3.975 ( -0.000 1.650 0.000) 1.650 4.083 ( -0.000 1.122 0.000) 1.122 4.233 ( -0.000 0.100 0.000) 0.100 4.441 ( -0.000 0.968 0.000) 0.968 4.816 ( 0.000 -0.487 0.000) 0.487 5.256 ( 0.000 -0.122 0.000) 0.122 5.381 ( 0.000 -0.082 0.000) 0.082 6.240 ( -0.000 0.477 0.000) 0.477 8.284 ( 0.000 -0.317 0.000) 0.317 8.507 ( -0.000 0.081 0.000) 0.081 ======================= Grid point 28 (18/105) ======================= q-point: (-0.62 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.712 ( 10.668 0.000 0.000) 10.668 0.728 ( -2.791 -0.000 0.000) 2.791 0.802 ( -1.199 -0.000 0.000) 1.199 0.848 ( -3.359 -0.000 0.000) 3.359 1.297 ( 0.472 0.000 0.000) 0.472 1.325 ( -5.878 -0.000 0.000) 5.878 1.443 ( -15.179 -0.000 0.000) 15.179 1.697 ( 0.927 0.000 0.000) 0.927 1.769 ( -0.301 -0.000 0.000) 0.301 1.779 ( 7.870 0.000 0.000) 7.870 1.781 ( -1.140 -0.000 0.000) 1.140 2.022 ( -0.008 -0.000 0.000) 0.008 2.219 ( -7.905 -0.000 0.000) 7.905 2.340 ( 1.895 0.000 0.000) 1.895 2.426 ( 4.352 0.000 0.000) 4.352 2.569 ( 6.144 0.000 0.000) 6.144 2.598 ( 0.554 0.000 0.000) 0.554 2.625 ( -9.563 -0.000 0.000) 9.563 2.958 ( -0.136 -0.000 0.000) 0.136 2.996 ( -0.319 -0.000 0.000) 0.319 4.147 ( -1.555 -0.000 0.000) 1.555 4.148 ( -5.789 -0.000 0.000) 5.789 4.252 ( -0.697 -0.000 0.000) 0.697 4.449 ( 0.350 0.000 0.000) 0.350 4.798 ( 0.288 0.000 0.000) 0.288 5.293 ( -1.094 -0.000 0.000) 1.094 5.422 ( -1.638 -0.000 0.000) 1.638 6.247 ( 0.195 0.000 0.000) 0.195 8.236 ( 1.428 0.000 0.000) 1.428 8.524 ( -0.672 -0.000 0.000) 0.672 ======================= Grid point 30 (19/105) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.678 ( -2.142 0.047 0.000) 2.142 0.754 ( -1.783 3.805 0.000) 4.202 0.764 ( -0.078 7.000 0.000) 7.000 0.962 ( 9.907 -1.156 0.000) 9.974 1.181 ( -8.891 -1.186 0.000) 8.969 1.198 ( -9.732 -3.288 0.000) 10.272 1.316 ( 0.790 -1.134 0.000) 1.382 1.702 ( 0.396 1.819 0.000) 1.862 1.725 ( -3.487 2.612 0.000) 4.357 1.780 ( -0.594 -3.610 0.000) 3.658 1.946 ( 9.695 0.326 0.000) 9.701 2.022 ( 0.264 0.838 0.000) 0.879 2.079 ( -5.250 -1.017 0.000) 5.348 2.366 ( 1.071 0.618 0.000) 1.236 2.391 ( -12.699 0.476 0.000) 12.708 2.517 ( 4.399 0.870 0.000) 4.484 2.597 ( 0.045 1.766 0.000) 1.767 2.692 ( 4.946 0.242 0.000) 4.952 2.950 ( -0.112 1.242 0.000) 1.247 3.003 ( -0.922 -5.271 0.000) 5.351 4.048 ( -3.941 0.668 0.000) 3.997 4.118 ( -1.163 0.430 0.000) 1.240 4.240 ( -0.504 0.006 0.000) 0.504 4.456 ( 0.338 0.261 0.000) 0.427 4.804 ( 0.214 -0.177 0.000) 0.278 5.269 ( -1.352 -0.177 0.000) 1.364 5.392 ( -1.274 -0.029 0.000) 1.275 6.249 ( 0.106 0.167 0.000) 0.198 8.263 ( 1.328 0.101 0.000) 1.332 8.513 ( -0.429 0.023 0.000) 0.430 ======================= Grid point 31 (20/105) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.656 ( 0.000 -0.037 0.000) 0.037 0.684 ( -0.000 7.728 0.000) 7.728 0.696 ( -0.000 8.672 0.000) 8.672 1.026 ( -0.000 9.853 0.000) 9.853 1.097 ( 0.000 -3.487 0.000) 3.487 1.141 ( 0.000 -4.654 0.000) 4.654 1.339 ( 0.000 -2.207 0.000) 2.207 1.676 ( 0.000 -1.914 0.000) 1.914 1.688 ( -0.000 2.047 0.000) 2.047 1.813 ( 0.000 -5.010 0.000) 5.010 2.016 ( -0.000 1.303 0.000) 1.303 2.034 ( 0.000 -0.286 0.000) 0.286 2.142 ( -0.000 1.314 0.000) 1.314 2.153 ( -0.000 0.517 0.000) 0.517 2.368 ( -0.000 1.338 0.000) 1.338 2.564 ( -0.000 2.073 0.000) 2.073 2.565 ( -0.000 1.473 0.000) 1.473 2.741 ( -0.000 0.765 0.000) 0.765 2.933 ( -0.000 2.358 0.000) 2.358 3.058 ( 0.000 -9.262 0.000) 9.262 4.001 ( -0.000 1.186 0.000) 1.186 4.101 ( -0.000 0.840 0.000) 0.840 4.234 ( -0.000 0.022 0.000) 0.022 4.455 ( -0.000 0.612 0.000) 0.612 4.809 ( 0.000 -0.344 0.000) 0.344 5.254 ( 0.000 -0.099 0.000) 0.099 5.380 ( 0.000 -0.058 0.000) 0.058 6.248 ( -0.000 0.335 0.000) 0.335 8.279 ( 0.000 -0.219 0.000) 0.219 8.509 ( -0.000 0.053 0.000) 0.053 ======================= Grid point 39 (21/105) ======================= q-point: ( 0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.656 ( -0.000 0.000 0.000) 0.000 0.753 ( -0.000 0.000 0.000) 0.000 0.778 ( -0.000 0.000 0.000) 0.000 1.065 ( -0.000 0.000 0.000) 0.000 1.094 ( -0.000 0.000 0.000) 0.000 1.111 ( -0.000 0.000 0.000) 0.000 1.320 ( -0.000 0.000 0.000) 0.000 1.658 ( 0.000 -0.000 0.000) 0.000 1.717 ( -0.000 0.000 0.000) 0.000 1.756 ( 0.000 -0.000 0.000) 0.000 2.028 ( -0.000 0.000 0.000) 0.000 2.034 ( -0.000 0.000 0.000) 0.000 2.153 ( -0.000 0.000 0.000) 0.000 2.157 ( -0.000 0.000 0.000) 0.000 2.379 ( -0.000 0.000 0.000) 0.000 2.579 ( -0.000 0.000 0.000) 0.000 2.594 ( -0.000 0.000 0.000) 0.000 2.747 ( -0.000 0.000 0.000) 0.000 2.957 ( 0.000 -0.000 0.000) 0.000 2.959 ( -0.000 0.000 0.000) 0.000 4.011 ( -0.000 0.000 0.000) 0.000 4.108 ( -0.000 0.000 0.000) 0.000 4.235 ( -0.000 0.000 0.000) 0.000 4.461 ( -0.000 0.000 0.000) 0.000 4.806 ( -0.000 0.000 0.000) 0.000 5.253 ( -0.000 0.000 0.000) 0.000 5.379 ( -0.000 0.000 0.000) 0.000 6.251 ( -0.000 0.000 0.000) 0.000 8.277 ( -0.000 0.000 0.000) 0.000 8.509 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 69 (22/105) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.233 ( 0.000 0.000 11.088) 11.088 0.311 ( 0.000 0.000 15.816) 15.816 0.502 ( 0.000 0.000 24.484) 24.484 0.665 ( 0.000 0.000 0.595) 0.595 1.255 ( 0.000 0.000 -0.189) 0.189 1.367 ( 0.000 0.000 -1.823) 1.823 1.506 ( 0.000 0.000 -0.945) 0.945 1.680 ( 0.000 0.000 -1.126) 1.126 1.748 ( 0.000 0.000 1.910) 1.910 1.790 ( 0.000 0.000 -5.322) 5.322 2.053 ( 0.000 0.000 -0.599) 0.599 2.091 ( 0.000 0.000 3.398) 3.398 2.130 ( 0.000 0.000 1.700) 1.700 2.148 ( 0.000 0.000 -1.811) 1.811 2.340 ( 0.000 0.000 -4.616) 4.616 2.534 ( 0.000 0.000 0.460) 0.460 2.553 ( 0.000 0.000 -5.474) 5.474 2.656 ( 0.000 0.000 -0.803) 0.803 2.743 ( 0.000 0.000 1.626) 1.626 3.015 ( 0.000 0.000 -1.482) 1.482 3.934 ( 0.000 0.000 -0.468) 0.468 4.051 ( 0.000 0.000 -0.882) 0.882 4.304 ( 0.000 0.000 7.003) 7.003 4.428 ( 0.000 0.000 1.051) 1.051 4.819 ( 0.000 0.000 -0.817) 0.817 5.227 ( 0.000 0.000 -3.048) 3.048 5.418 ( 0.000 0.000 3.689) 3.689 6.210 ( 0.000 0.000 -3.312) 3.312 8.134 ( 0.000 0.000 1.861) 1.861 8.491 ( 0.000 0.000 -1.353) 1.353 ======================= Grid point 70 (23/105) ======================= q-point: ( 0.12 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.397 ( 11.367 6.277 10.143) 16.477 0.462 ( 9.750 -4.079 9.063) 13.923 0.639 ( 8.349 -8.988 11.357) 16.717 0.699 ( 4.268 -2.673 3.309) 6.026 1.286 ( 2.048 0.382 -0.050) 2.084 1.435 ( 6.385 3.002 -2.866) 7.616 1.493 ( 0.103 1.849 -1.889) 2.645 1.617 ( -6.545 -0.356 -0.543) 6.577 1.652 ( -2.032 0.102 -0.080) 2.036 1.827 ( 0.363 -1.094 -2.687) 2.923 1.891 ( -8.800 -0.935 0.162) 8.851 2.120 ( -0.466 3.783 -1.508) 4.099 2.196 ( 7.348 0.381 2.348) 7.724 2.259 ( -3.446 -0.670 -0.148) 3.514 2.309 ( 8.386 -1.646 0.862) 8.589 2.495 ( -5.611 -0.288 -3.571) 6.657 2.599 ( 3.202 3.455 -4.230) 6.331 2.660 ( -0.118 0.401 -1.820) 1.867 2.796 ( 4.117 -2.335 -0.945) 4.827 3.037 ( 0.177 -3.179 -3.835) 4.984 3.975 ( 3.708 0.256 -3.278) 4.956 4.066 ( 1.411 -0.298 -1.000) 1.755 4.328 ( 2.058 -0.007 6.887) 7.188 4.438 ( 0.922 -0.108 1.058) 1.408 4.817 ( -0.250 0.014 -0.734) 0.775 5.229 ( 0.271 -0.351 -2.998) 3.031 5.431 ( 1.204 -0.036 3.556) 3.755 6.208 ( -0.147 -0.027 -3.014) 3.017 8.150 ( 0.460 -2.011 1.091) 2.334 8.494 ( 0.433 0.224 -1.459) 1.538 ======================= Grid point 71 (24/105) ======================= q-point: ( 0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.574 ( 11.585 4.689 5.882) 13.813 0.631 ( 5.223 -4.070 7.851) 10.271 0.737 ( 3.604 0.716 0.738) 3.748 0.939 ( 7.304 -5.442 2.697) 9.499 1.235 ( -8.129 -3.682 -0.468) 8.937 1.425 ( -2.315 2.421 0.357) 3.369 1.556 ( 7.227 3.685 -1.827) 8.315 1.623 ( 1.050 -0.525 -0.411) 1.244 1.656 ( 5.731 0.803 -3.696) 6.866 1.766 ( -1.958 -0.980 0.160) 2.196 1.855 ( -0.017 -3.110 -1.767) 3.577 2.063 ( -0.791 4.998 -0.617) 5.098 2.233 ( -1.619 -1.787 -0.986) 2.605 2.296 ( 1.415 2.046 0.508) 2.539 2.371 ( -6.185 -1.988 -2.029) 6.806 2.407 ( 0.554 -2.253 1.087) 2.562 2.654 ( 0.597 1.381 -1.691) 2.263 2.666 ( 7.229 2.032 -1.751) 7.711 2.870 ( 1.992 -0.894 -1.522) 2.662 3.048 ( -1.562 -1.705 -4.732) 5.267 4.048 ( 3.974 0.556 -5.136) 6.518 4.104 ( 2.055 -0.455 -1.270) 2.458 4.369 ( 2.218 0.200 7.284) 7.617 4.458 ( 1.087 0.331 1.319) 1.741 4.809 ( -0.454 0.196 -0.510) 0.711 5.245 ( 0.671 -1.001 -3.128) 3.352 5.459 ( 1.531 0.007 3.344) 3.678 6.207 ( -0.026 -0.150 -2.893) 2.897 8.176 ( 0.496 -1.651 0.830) 1.913 8.504 ( 0.712 0.258 -1.797) 1.950 ======================= Grid point 72 (25/105) ======================= q-point: ( 0.38 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.731 ( 7.018 4.103 1.184) 8.215 0.743 ( 5.094 -2.206 7.614) 9.423 0.790 ( 2.612 1.213 0.730) 2.971 0.959 ( -5.177 0.021 -0.128) 5.179 1.150 ( -4.357 -4.100 -1.959) 6.296 1.359 ( -2.225 2.267 0.514) 3.218 1.628 ( 0.748 -0.267 -1.381) 1.593 1.644 ( 0.608 -3.094 -0.021) 3.153 1.757 ( 8.159 1.233 -0.220) 8.254 1.860 ( 4.657 0.084 -2.991) 5.535 1.904 ( 4.220 -0.335 -2.787) 5.068 2.021 ( 1.489 4.652 0.776) 4.946 2.169 ( -7.309 -0.884 0.920) 7.420 2.218 ( -5.751 -2.339 -2.903) 6.853 2.309 ( -2.299 -2.100 0.764) 3.206 2.473 ( 4.323 -0.321 -1.746) 4.674 2.649 ( -0.431 1.324 -0.985) 1.706 2.783 ( 5.077 1.134 -0.426) 5.219 2.900 ( 0.630 -0.754 -1.491) 1.785 3.015 ( -2.013 -0.181 -3.341) 3.905 4.108 ( 2.479 0.246 -5.692) 6.213 4.144 ( 1.506 -0.356 -1.513) 2.164 4.409 ( 1.937 -0.111 7.332) 7.584 4.466 ( 0.182 0.790 1.804) 1.978 4.799 ( -0.377 0.193 -0.342) 0.544 5.266 ( 0.576 -0.834 -3.147) 3.307 5.484 ( 0.973 0.024 3.210) 3.355 6.208 ( 0.021 -0.131 -2.902) 2.905 8.195 ( 0.365 -0.811 0.844) 1.226 8.514 ( 0.516 0.171 -2.060) 2.130 ======================= Grid point 73 (26/105) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.778 ( 0.000 -0.000 3.203) 3.203 0.814 ( 0.000 0.000 0.916) 0.916 0.825 ( 0.000 0.000 5.147) 5.147 0.879 ( -0.000 -0.000 -1.284) 1.284 1.120 ( 0.000 -0.000 -2.859) 2.859 1.323 ( 0.000 -0.000 0.733) 0.733 1.635 ( 0.000 0.000 -1.292) 1.292 1.665 ( 0.000 -0.000 -0.223) 0.223 1.888 ( -0.000 -0.000 -1.841) 1.841 1.910 ( -0.000 0.000 -3.414) 3.414 1.925 ( 0.000 -0.000 -0.576) 0.576 2.007 ( 0.000 -0.000 1.573) 1.573 2.106 ( 0.000 -0.000 1.388) 1.388 2.142 ( 0.000 -0.000 -4.085) 4.085 2.301 ( 0.000 -0.000 1.203) 1.203 2.542 ( 0.000 0.000 -4.861) 4.861 2.617 ( 0.000 -0.000 1.208) 1.208 2.824 ( 0.000 -0.000 -0.099) 0.099 2.909 ( 0.000 -0.000 -1.815) 1.815 2.997 ( -0.000 -0.000 -2.314) 2.314 4.131 ( 0.000 -0.000 -5.827) 5.827 4.161 ( 0.000 -0.000 -1.594) 1.594 4.435 ( 0.000 -0.000 8.528) 8.528 4.457 ( -0.000 0.000 0.677) 0.677 4.794 ( 0.000 -0.000 -0.280) 0.280 5.276 ( 0.000 0.000 -3.134) 3.134 5.493 ( 0.000 -0.000 3.178) 3.178 6.209 ( 0.000 -0.000 -2.908) 2.908 8.202 ( 0.000 -0.000 0.842) 0.842 8.519 ( 0.000 -0.000 -2.147) 2.147 ======================= Grid point 79 (27/105) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.573 ( 5.604 0.000 11.792) 13.056 0.657 ( 9.682 0.000 1.488) 9.796 0.772 ( 6.663 0.000 4.019) 7.781 0.840 ( 11.704 0.000 2.558) 11.980 1.200 ( -10.209 -0.000 0.552) 10.224 1.449 ( -2.547 -0.000 -0.270) 2.561 1.605 ( 2.981 0.000 -1.935) 3.554 1.615 ( 6.797 0.000 -0.638) 6.827 1.650 ( 0.832 0.000 -2.113) 2.271 1.763 ( 0.296 0.000 -1.854) 1.877 1.824 ( -0.095 -0.000 -1.880) 1.882 2.115 ( -1.377 -0.000 -1.394) 1.960 2.207 ( -1.225 -0.000 -0.274) 1.255 2.333 ( -1.176 -0.000 -2.465) 2.731 2.356 ( -2.609 -0.000 0.915) 2.765 2.367 ( -0.571 -0.000 1.503) 1.607 2.672 ( 0.417 0.000 -2.886) 2.916 2.682 ( 5.798 0.000 -2.005) 6.135 2.869 ( 2.856 0.000 -3.639) 4.626 3.021 ( -0.608 -0.000 -1.768) 1.870 4.054 ( 3.930 0.000 -5.799) 7.006 4.100 ( 2.115 0.000 -1.134) 2.400 4.372 ( 2.213 0.000 6.688) 7.045 4.462 ( 1.410 0.000 1.358) 1.958 4.811 ( -0.437 -0.000 -0.517) 0.677 5.234 ( 0.543 0.000 -2.547) 2.604 5.459 ( 1.545 0.000 3.303) 3.647 6.206 ( -0.027 -0.000 -2.871) 2.871 8.160 ( 1.151 0.000 1.511) 1.900 8.506 ( 0.651 0.000 -1.623) 1.749 ======================= Grid point 80 (28/105) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.686 ( 4.900 -1.993 7.072) 8.832 0.762 ( 3.088 0.046 -0.477) 3.125 0.879 ( 2.389 4.452 3.487) 6.140 0.960 ( -2.453 2.168 -0.022) 3.274 1.075 ( 1.665 -5.045 -0.385) 5.327 1.391 ( -2.689 1.112 -0.663) 2.984 1.589 ( -2.987 -1.729 0.191) 3.456 1.633 ( 1.188 0.038 -0.483) 1.283 1.773 ( 8.121 0.410 -0.977) 8.189 1.831 ( 0.343 -1.455 -1.226) 1.933 1.929 ( 11.184 1.278 -4.353) 12.069 2.077 ( -1.443 1.600 -0.319) 2.178 2.168 ( -6.204 0.126 -0.193) 6.208 2.186 ( -6.755 -0.789 -2.214) 7.152 2.285 ( -1.772 -0.657 0.932) 2.108 2.462 ( 4.156 -0.663 -0.393) 4.227 2.664 ( -1.237 0.516 -1.796) 2.241 2.801 ( 5.517 0.577 -1.083) 5.652 2.896 ( 0.689 0.238 -2.077) 2.201 3.003 ( -1.728 -0.862 -2.153) 2.892 4.114 ( 2.363 0.311 -6.083) 6.533 4.139 ( 1.697 -0.156 -1.383) 2.195 4.408 ( 1.659 0.030 6.276) 6.491 4.479 ( 0.385 0.533 2.272) 2.365 4.801 ( -0.481 0.068 -0.347) 0.597 5.251 ( 0.835 -0.657 -2.566) 2.777 5.484 ( 0.963 0.006 3.169) 3.312 6.207 ( 0.096 -0.051 -2.872) 2.874 8.184 ( 1.025 -0.400 1.149) 1.591 8.516 ( 0.406 0.075 -1.894) 1.939 ======================= Grid point 81 (29/105) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.755 ( -8.985 -3.799 2.138) 9.986 0.773 ( 2.239 -0.755 3.512) 4.233 0.801 ( 0.780 -1.057 0.328) 1.354 0.948 ( 1.070 3.908 0.168) 4.055 1.159 ( 5.632 3.975 -1.334) 7.021 1.335 ( -1.782 1.110 0.301) 2.121 1.597 ( -0.025 -3.919 -1.749) 4.292 1.663 ( 2.037 0.049 0.333) 2.065 1.848 ( -0.424 -2.791 -0.931) 2.973 1.887 ( 1.014 -1.415 -1.127) 2.074 1.973 ( -5.097 2.544 -2.030) 6.047 1.997 ( -6.946 -0.438 0.050) 6.960 2.131 ( 3.257 1.988 1.491) 4.097 2.146 ( 6.187 0.299 -4.537) 7.678 2.305 ( 2.563 0.532 1.356) 2.947 2.530 ( 1.606 -1.169 -3.966) 4.436 2.610 ( -3.757 -0.537 0.661) 3.852 2.837 ( -0.702 1.190 -0.531) 1.480 2.915 ( 1.152 0.656 -1.731) 2.180 2.985 ( -0.446 -1.174 -1.996) 2.358 4.135 ( 0.066 0.357 -5.959) 5.970 4.160 ( 0.308 -0.037 -1.601) 1.631 4.433 ( 0.624 -0.184 6.700) 6.732 4.465 ( -1.042 0.686 2.283) 2.601 4.794 ( -0.197 -0.017 -0.297) 0.357 5.270 ( 0.465 -0.540 -2.910) 2.996 5.493 ( -0.034 -0.009 3.175) 3.175 6.209 ( 0.124 0.003 -2.906) 2.908 8.202 ( 0.616 -0.047 0.864) 1.062 8.519 ( -0.149 0.005 -2.144) 2.150 ======================= Grid point 82 (30/105) ======================= q-point: (-0.50 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.641 ( -6.860 -3.663 1.682) 7.956 0.775 ( -1.392 0.648 1.709) 2.297 0.814 ( -0.422 1.618 4.214) 4.534 0.939 ( 0.239 -1.654 -1.488) 2.238 1.233 ( 6.222 5.420 -1.780) 8.441 1.327 ( 1.218 -1.156 1.277) 2.110 1.617 ( -0.537 -1.414 -2.868) 3.242 1.685 ( -1.994 1.071 -0.691) 2.367 1.744 ( -8.570 -0.045 1.124) 8.643 1.819 ( -5.491 -3.152 -2.499) 6.807 1.932 ( -1.660 -4.153 1.859) 4.843 1.950 ( 0.329 2.116 -3.072) 3.745 2.201 ( 5.415 2.592 1.574) 6.206 2.251 ( 4.561 1.281 -3.111) 5.667 2.357 ( 4.597 3.464 0.630) 5.790 2.472 ( -5.211 -0.203 -2.590) 5.822 2.613 ( 0.309 -2.877 -0.618) 2.958 2.775 ( -5.315 0.165 -0.083) 5.319 2.917 ( 0.116 1.159 -1.315) 1.756 3.004 ( 1.137 -1.406 -3.178) 3.656 4.109 ( -2.435 0.366 -5.660) 6.172 4.150 ( -1.232 0.304 -1.712) 2.130 4.413 ( -2.145 0.427 8.322) 8.605 4.456 ( -0.020 -0.411 1.026) 1.106 4.795 ( 0.202 -0.229 -0.369) 0.479 5.274 ( -0.340 0.041 -3.304) 3.322 5.483 ( -0.986 -0.036 3.263) 3.409 6.211 ( 0.094 0.139 -2.939) 2.944 8.208 ( 0.346 0.639 0.587) 0.934 8.511 ( -0.662 -0.159 -2.294) 2.393 ======================= Grid point 83 (31/105) ======================= q-point: (-0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.528 ( -6.772 0.687 1.814) 7.044 0.727 ( -2.248 3.267 4.636) 6.101 0.741 ( -3.736 3.338 3.080) 5.881 0.973 ( -0.785 -1.487 0.867) 1.891 1.293 ( 2.845 1.975 -1.986) 3.993 1.381 ( 1.739 -2.523 1.437) 3.384 1.502 ( -10.236 -2.587 -1.639) 10.685 1.627 ( -2.900 -1.360 -3.510) 4.752 1.642 ( -2.844 1.816 -0.393) 3.398 1.797 ( 3.530 2.004 1.162) 4.223 1.908 ( -0.740 2.087 -0.711) 2.326 1.974 ( 0.541 -4.144 -0.434) 4.202 2.238 ( -1.263 -0.918 -0.200) 1.574 2.292 ( 0.318 1.178 -1.072) 1.625 2.417 ( 4.814 2.967 -1.241) 5.790 2.433 ( 1.332 1.288 -0.400) 1.895 2.628 ( -3.447 -1.833 -0.332) 3.918 2.639 ( -5.207 -0.546 -0.899) 5.312 2.899 ( -0.714 1.985 -0.961) 2.319 3.048 ( 1.569 -1.778 -5.618) 6.098 4.043 ( -3.929 0.136 -4.632) 6.076 4.114 ( -1.915 0.606 -1.617) 2.578 4.368 ( -2.137 0.176 8.092) 8.371 4.454 ( -0.476 -0.135 1.023) 1.137 4.804 ( 0.397 -0.389 -0.513) 0.756 5.259 ( -0.940 0.442 -3.547) 3.696 5.459 ( -1.507 -0.027 3.430) 3.747 6.210 ( 0.062 0.248 -2.955) 2.967 8.206 ( 0.429 1.586 0.023) 1.643 8.498 ( -0.832 -0.326 -2.236) 2.408 ======================= Grid point 84 (32/105) ======================= q-point: (-0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.383 ( -4.531 5.701 4.655) 8.643 0.577 ( -7.457 8.274 6.135) 12.716 0.684 ( -1.761 0.469 1.057) 2.107 0.862 ( -5.848 10.135 9.143) 14.850 1.266 ( -4.991 -2.044 -0.463) 5.413 1.354 ( -6.939 -5.703 -2.834) 9.418 1.444 ( 0.402 -3.563 0.485) 3.618 1.616 ( 3.647 0.114 -1.760) 4.051 1.659 ( 3.713 0.787 1.085) 3.947 1.857 ( 0.853 2.192 -2.701) 3.582 1.920 ( 7.042 1.997 0.499) 7.337 2.025 ( -0.259 -5.977 -0.418) 5.997 2.178 ( -5.248 -2.164 1.707) 5.927 2.276 ( -0.863 1.316 -1.627) 2.263 2.351 ( -7.926 3.053 0.203) 8.496 2.498 ( 3.824 -0.223 -2.457) 4.551 2.543 ( -1.476 -1.828 -0.957) 2.536 2.661 ( 2.180 0.640 -0.687) 2.373 2.851 ( -1.793 3.548 -0.718) 4.039 3.076 ( 0.361 0.013 -8.501) 8.508 3.972 ( -3.154 0.017 -2.869) 4.264 4.075 ( -1.367 0.686 -1.363) 2.049 4.330 ( -1.609 0.313 7.556) 7.732 4.442 ( -0.524 0.404 0.835) 1.065 4.814 ( 0.316 -0.337 -0.709) 0.846 5.236 ( -0.864 0.311 -3.346) 3.469 5.432 ( -1.145 0.027 3.638) 3.814 6.209 ( 0.068 0.207 -2.969) 2.977 8.197 ( 0.543 2.767 -1.164) 3.050 8.488 ( -0.537 -0.448 -1.908) 2.032 ======================= Grid point 85 (33/105) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.314 ( -0.000 6.121 9.931) 11.665 0.343 ( -0.000 10.447 6.461) 12.284 0.666 ( -0.000 0.164 0.752) 0.770 0.680 ( -0.000 14.589 18.236) 23.353 1.231 ( 0.000 -2.781 -0.307) 2.798 1.322 ( 0.000 -4.660 -1.232) 4.820 1.479 ( 0.000 -2.982 0.158) 2.987 1.655 ( 0.000 -1.660 -0.441) 1.718 1.749 ( 0.000 -0.267 1.791) 1.810 1.820 ( -0.000 2.934 -5.023) 5.817 2.049 ( 0.000 -4.684 0.861) 4.762 2.065 ( -0.000 1.411 -0.891) 1.669 2.131 ( -0.000 0.277 0.743) 0.793 2.151 ( 0.000 -1.082 1.289) 1.682 2.300 ( 0.000 -0.929 -1.090) 1.432 2.533 ( -0.000 0.093 0.518) 0.526 2.547 ( 0.000 -1.419 -4.967) 5.166 2.676 ( -0.000 1.903 -0.880) 2.097 2.789 ( -0.000 4.497 0.343) 4.510 3.064 ( -0.000 2.997 -8.530) 9.041 3.936 ( -0.000 0.296 -1.029) 1.071 4.056 ( -0.000 0.566 -1.093) 1.231 4.309 ( -0.000 0.485 7.207) 7.223 4.432 ( -0.000 0.498 0.886) 1.017 4.819 ( 0.000 -0.088 -0.876) 0.880 5.227 ( 0.000 -0.014 -3.002) 3.002 5.420 ( -0.000 0.092 3.694) 3.695 6.209 ( -0.000 0.031 -3.077) 3.078 8.175 ( -0.000 3.627 -1.354) 3.871 8.487 ( 0.000 -0.460 -1.553) 1.620 ======================= Grid point 88 (34/105) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.721 ( -9.291 -0.000 1.922) 9.488 0.762 ( 3.463 0.000 2.709) 4.397 0.792 ( 0.463 0.000 0.214) 0.510 0.982 ( -2.164 -0.000 -0.323) 2.188 1.208 ( 9.028 0.000 0.129) 9.029 1.346 ( -2.384 -0.000 -0.282) 2.400 1.550 ( 0.327 0.000 -1.653) 1.685 1.665 ( 2.079 0.000 0.266) 2.096 1.820 ( -0.223 -0.000 0.017) 0.224 1.872 ( -0.666 -0.000 -0.935) 1.148 1.984 ( -11.013 -0.000 0.982) 11.056 2.007 ( -2.773 -0.000 -3.711) 4.632 2.149 ( 8.215 0.000 -4.956) 9.594 2.150 ( 3.152 0.000 1.539) 3.508 2.313 ( 4.216 0.000 1.381) 4.436 2.516 ( 1.761 0.000 -2.998) 3.477 2.605 ( -4.944 -0.000 0.088) 4.945 2.850 ( -1.312 -0.000 -1.053) 1.682 2.924 ( 2.591 0.000 -1.706) 3.103 2.970 ( -1.302 -0.000 -1.520) 2.001 4.139 ( 0.080 0.000 -6.087) 6.088 4.160 ( 0.425 0.000 -1.601) 1.656 4.431 ( 0.676 0.000 5.776) 5.816 4.473 ( -1.301 -0.000 2.965) 3.238 4.794 ( -0.280 -0.000 -0.315) 0.421 5.264 ( 0.698 0.000 -2.677) 2.767 5.493 ( -0.048 -0.000 3.173) 3.173 6.209 ( 0.176 0.000 -2.903) 2.908 8.201 ( 0.876 0.000 0.886) 1.246 8.519 ( -0.211 -0.000 -2.142) 2.152 ======================= Grid point 89 (35/105) ======================= q-point: (-0.62 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.613 ( -2.136 -0.234 1.013) 2.375 0.782 ( -1.393 0.217 0.879) 1.662 0.808 ( 1.105 -1.341 0.708) 1.876 0.928 ( -2.888 0.168 0.816) 3.006 1.309 ( 0.830 1.797 -0.325) 2.006 1.325 ( 2.708 1.313 0.068) 3.010 1.587 ( 1.586 -1.503 -4.063) 4.613 1.696 ( -3.180 0.490 -0.470) 3.252 1.751 ( -8.346 0.617 1.591) 8.518 1.770 ( -4.173 -2.165 -1.279) 4.872 1.864 ( 0.068 -2.521 2.135) 3.304 1.987 ( -0.024 1.301 -3.378) 3.620 2.240 ( 5.048 1.458 1.649) 5.507 2.263 ( 4.032 0.250 -3.065) 5.071 2.416 ( 6.581 2.780 0.551) 7.165 2.470 ( -6.090 -0.115 -2.382) 6.540 2.561 ( 0.127 -2.530 -1.116) 2.768 2.781 ( -5.695 0.277 -0.231) 5.707 2.940 ( 0.085 1.602 -1.321) 2.078 2.974 ( 0.443 -1.957 -2.260) 3.023 4.116 ( -2.346 0.302 -5.944) 6.397 4.153 ( -1.046 0.094 -1.834) 2.113 4.420 ( -2.094 0.273 8.613) 8.868 4.452 ( -0.146 -0.087 0.614) 0.637 4.792 ( 0.065 -0.105 -0.417) 0.435 5.271 ( -0.154 -0.175 -3.104) 3.113 5.483 ( -0.995 -0.019 3.298) 3.445 6.212 ( 0.179 0.060 -2.961) 2.967 8.216 ( 0.737 0.224 0.493) 0.915 8.509 ( -0.760 -0.063 -2.459) 2.575 ======================= Grid point 90 (36/105) ======================= q-point: (-0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.594 ( 1.233 6.183 -1.143) 6.408 0.738 ( -2.582 0.518 0.680) 2.720 0.827 ( -1.021 3.520 5.509) 6.617 0.905 ( 0.902 -5.520 -1.007) 5.683 1.304 ( -1.759 0.090 -1.244) 2.156 1.341 ( -0.432 -2.056 1.306) 2.474 1.462 ( -13.661 -1.972 -0.557) 13.813 1.621 ( 1.072 0.325 -4.712) 4.843 1.682 ( -1.079 2.091 -1.290) 2.683 1.814 ( 4.698 -0.069 1.061) 4.817 1.886 ( -0.449 -1.989 3.807) 4.319 1.975 ( 0.256 1.782 -2.878) 3.395 2.226 ( -5.503 -0.180 0.162) 5.509 2.311 ( 1.516 0.779 -1.907) 2.558 2.434 ( 3.210 0.236 1.209) 3.438 2.490 ( 3.249 4.084 -3.339) 6.195 2.598 ( 0.713 -1.811 -0.662) 2.055 2.635 ( -7.739 -0.146 0.006) 7.740 2.929 ( -0.044 1.440 -0.957) 1.729 3.000 ( 0.240 -3.151 -3.775) 4.923 4.050 ( -3.911 0.493 -5.077) 6.428 4.123 ( -1.779 0.370 -1.981) 2.688 4.374 ( -2.082 0.383 8.460) 8.721 4.453 ( 0.013 0.003 0.738) 0.738 4.797 ( 0.276 -0.326 -0.573) 0.715 5.261 ( -1.038 -0.097 -3.348) 3.506 5.458 ( -1.490 -0.028 3.504) 3.807 6.214 ( 0.127 0.190 -3.019) 3.028 8.226 ( 0.845 0.792 -0.168) 1.170 8.494 ( -0.921 -0.209 -2.693) 2.854 ======================= Grid point 91 (37/105) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.543 ( 1.764 11.041 -0.886) 11.216 0.683 ( -2.964 1.351 0.252) 3.267 0.726 ( -3.648 6.708 4.487) 8.857 0.970 ( 1.250 2.052 4.014) 4.678 1.219 ( -7.711 -3.070 -0.396) 8.309 1.259 ( -7.658 -5.119 -1.736) 9.374 1.384 ( 0.647 -3.157 2.146) 3.871 1.634 ( 1.452 1.572 -3.521) 4.121 1.678 ( 2.446 1.478 1.073) 3.053 1.882 ( -0.716 -0.828 1.123) 1.568 1.925 ( 5.943 -0.248 -0.294) 5.955 1.976 ( 1.723 0.721 -1.394) 2.330 2.131 ( -5.035 -2.845 1.097) 5.886 2.295 ( -3.938 0.746 -2.758) 4.865 2.407 ( -6.641 3.260 0.276) 7.403 2.494 ( 2.188 0.095 -0.866) 2.355 2.538 ( 0.843 0.716 -1.280) 1.692 2.675 ( 3.873 0.739 -0.682) 4.001 2.906 ( -0.626 2.649 -0.888) 2.863 3.034 ( -0.197 -4.277 -6.382) 7.685 3.976 ( -2.956 0.422 -3.586) 4.667 4.087 ( -1.322 0.621 -1.925) 2.416 4.338 ( -1.235 0.556 8.113) 8.225 4.450 ( -0.090 0.476 0.474) 0.678 4.806 ( 0.262 -0.517 -0.696) 0.906 5.238 ( -1.140 -0.024 -3.186) 3.384 5.432 ( -1.119 -0.013 3.747) 3.910 6.214 ( 0.064 0.289 -3.042) 3.056 8.234 ( 0.836 1.450 -1.398) 2.181 8.481 ( -0.610 -0.359 -2.640) 2.733 ======================= Grid point 92 (38/105) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.498 ( -0.000 12.991 1.101) 13.038 0.529 ( -0.000 10.224 1.938) 10.406 0.673 ( -0.000 0.839 1.453) 1.678 0.909 ( -0.000 10.933 10.481) 15.145 1.164 ( 0.000 -4.683 -0.621) 4.724 1.232 ( 0.000 -5.385 -0.183) 5.388 1.419 ( 0.000 -3.473 1.952) 3.984 1.643 ( -0.000 0.243 -2.138) 2.151 1.731 ( 0.000 -1.801 1.843) 2.577 1.869 ( -0.000 1.818 -3.109) 3.602 1.965 ( 0.000 -3.734 -0.302) 3.746 2.096 ( -0.000 1.995 -1.372) 2.421 2.103 ( 0.000 -2.932 2.147) 3.634 2.137 ( 0.000 -0.221 0.071) 0.233 2.333 ( -0.000 3.548 -0.931) 3.668 2.520 ( 0.000 -1.377 -3.216) 3.498 2.544 ( -0.000 1.230 0.527) 1.338 2.709 ( -0.000 1.692 -1.016) 1.973 2.866 ( -0.000 4.061 -0.630) 4.109 3.064 ( 0.000 -3.007 -9.119) 9.602 3.943 ( -0.000 0.428 -2.345) 2.384 4.068 ( -0.000 0.731 -1.657) 1.811 4.320 ( -0.000 0.756 7.705) 7.742 4.443 ( -0.000 0.741 0.475) 0.880 4.814 ( 0.000 -0.519 -0.779) 0.936 5.226 ( 0.000 -0.034 -2.891) 2.891 5.421 ( -0.000 0.018 3.810) 3.810 6.212 ( -0.000 0.272 -3.022) 3.034 8.227 ( -0.000 2.237 -2.569) 3.407 8.478 ( 0.000 -0.477 -2.264) 2.314 ======================= Grid point 97 (39/105) ======================= q-point: (-0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.675 ( 4.990 0.000 -2.200) 5.454 0.761 ( 1.142 0.000 1.840) 2.166 0.797 ( -0.726 -0.000 -0.471) 0.866 0.875 ( -2.667 -0.000 2.490) 3.649 1.310 ( -5.520 -0.000 -1.091) 5.627 1.316 ( 0.823 0.000 1.644) 1.839 1.444 ( -14.911 -0.000 0.181) 14.912 1.626 ( 2.113 0.000 -5.417) 5.815 1.698 ( -0.881 -0.000 -2.895) 3.026 1.813 ( 5.773 0.000 2.019) 6.116 1.869 ( 0.785 0.000 4.490) 4.558 1.992 ( -0.048 -0.000 -2.933) 2.934 2.227 ( -7.538 -0.000 0.407) 7.549 2.317 ( 1.694 0.000 -2.150) 2.737 2.437 ( 3.741 0.000 1.068) 3.891 2.544 ( -0.201 -0.000 -4.622) 4.626 2.567 ( 6.601 0.000 -0.301) 6.608 2.633 ( -9.307 -0.000 0.670) 9.331 2.945 ( -0.120 -0.000 -1.097) 1.103 2.965 ( -0.420 -0.000 -2.371) 2.408 4.055 ( -3.943 -0.000 -5.413) 6.697 4.126 ( -1.719 -0.000 -2.124) 2.733 4.378 ( -2.092 -0.000 8.533) 8.786 4.453 ( 0.201 0.000 0.642) 0.673 4.794 ( 0.216 0.000 -0.616) 0.653 5.259 ( -1.019 -0.000 -3.181) 3.341 5.458 ( -1.484 -0.000 3.532) 3.831 6.216 ( 0.158 0.000 -3.044) 3.048 8.233 ( 0.935 0.000 -0.155) 0.947 8.492 ( -0.951 -0.000 -2.884) 3.037 ======================= Grid point 99 (40/105) ======================= q-point: (-0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.669 ( -1.517 1.361 -0.843) 2.206 0.746 ( 1.428 7.582 0.333) 7.722 0.817 ( -2.320 3.143 2.999) 4.925 0.939 ( 7.699 -4.521 -1.430) 9.042 1.181 ( -8.722 -1.047 0.129) 8.785 1.191 ( -9.027 -2.405 -0.447) 9.352 1.345 ( 0.977 -1.166 2.534) 2.956 1.654 ( 1.135 0.694 -4.788) 4.969 1.693 ( -0.168 0.009 -0.880) 0.896 1.862 ( -1.721 -0.110 5.775) 6.027 1.944 ( 7.609 1.028 -0.286) 7.684 1.987 ( 0.321 0.225 -2.669) 2.697 2.094 ( -4.860 -1.179 0.663) 5.044 2.302 ( -5.084 0.108 -3.459) 6.150 2.453 ( -5.725 1.759 2.467) 6.477 2.499 ( 1.478 0.223 -2.569) 2.972 2.554 ( 1.774 0.784 -2.016) 2.798 2.682 ( 4.733 0.154 -0.863) 4.814 2.938 ( -0.192 1.060 -1.065) 1.515 2.963 ( -1.014 -3.009 -2.881) 4.287 3.983 ( -3.056 0.229 -4.407) 5.368 4.094 ( -1.284 0.233 -2.335) 2.675 4.346 ( -1.089 0.282 8.411) 8.486 4.456 ( 0.165 0.209 0.266) 0.376 4.799 ( 0.190 -0.243 -0.764) 0.824 5.237 ( -1.109 -0.063 -2.967) 3.168 5.432 ( -1.114 -0.011 3.808) 3.968 6.218 ( 0.086 0.131 -3.108) 3.111 8.249 ( 0.800 0.401 -1.002) 1.343 8.477 ( -0.632 -0.130 -3.173) 3.238 ======================= Grid point 100 (41/105) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.641 ( -0.000 1.988 -0.859) 2.165 0.709 ( -0.000 10.749 1.428) 10.844 0.726 ( -0.000 5.684 2.144) 6.075 1.026 ( -0.000 2.584 0.762) 2.694 1.089 ( 0.000 -3.507 -0.705) 3.578 1.147 ( 0.000 -4.275 0.555) 4.311 1.370 ( 0.000 -2.131 2.724) 3.459 1.657 ( -0.000 1.095 -3.754) 3.910 1.697 ( 0.000 -1.771 2.076) 2.729 1.850 ( 0.000 -2.480 3.179) 4.032 1.963 ( -0.000 1.931 -2.803) 3.404 2.064 ( 0.000 -1.451 0.892) 1.703 2.126 ( -0.000 1.264 -1.600) 2.039 2.130 ( 0.000 -0.559 -1.365) 1.475 2.395 ( -0.000 3.157 1.043) 3.325 2.507 ( 0.000 -0.043 -4.429) 4.429 2.569 ( -0.000 1.399 0.416) 1.460 2.729 ( -0.000 0.706 -1.119) 1.323 2.921 ( -0.000 2.195 -0.997) 2.411 2.986 ( 0.000 -4.995 -4.767) 6.904 3.950 ( -0.000 0.308 -3.627) 3.640 4.078 ( -0.000 0.470 -2.260) 2.308 4.332 ( -0.000 0.585 8.193) 8.214 4.455 ( -0.000 0.523 0.155) 0.545 4.805 ( 0.000 -0.477 -0.790) 0.922 5.226 ( 0.000 -0.035 -2.776) 2.777 5.420 ( 0.000 -0.017 3.917) 3.917 6.217 ( -0.000 0.247 -3.107) 3.117 8.252 ( -0.000 0.807 -1.748) 1.925 8.472 ( 0.000 -0.263 -3.070) 3.081 ======================= Grid point 108 (42/105) ======================= q-point: ( 0.50 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.651 ( -0.000 0.000 -0.414) 0.414 0.788 ( -0.000 0.000 0.758) 0.758 0.817 ( -0.000 0.000 5.536) 5.536 1.031 ( -0.000 0.000 -6.837) 6.837 1.058 ( -0.000 0.000 -0.601) 0.601 1.104 ( -0.000 0.000 0.915) 0.915 1.351 ( -0.000 0.000 2.816) 2.816 1.669 ( -0.000 0.000 -4.702) 4.702 1.680 ( 0.000 -0.000 2.209) 2.209 1.827 ( -0.000 0.000 5.806) 5.806 1.984 ( -0.000 0.000 -2.671) 2.671 2.053 ( -0.000 0.000 0.124) 0.124 2.123 ( -0.000 0.000 -2.008) 2.008 2.137 ( -0.000 0.000 -1.643) 1.643 2.424 ( -0.000 0.000 3.123) 3.123 2.511 ( -0.000 0.000 -6.973) 6.973 2.582 ( -0.000 0.000 0.352) 0.352 2.735 ( -0.000 0.000 -1.162) 1.162 2.931 ( -0.000 0.000 -1.945) 1.945 2.943 ( -0.000 0.000 -1.219) 1.219 3.952 ( -0.000 0.000 -4.153) 4.153 4.083 ( 0.000 -0.000 -2.511) 2.511 4.337 ( -0.000 0.000 8.388) 8.388 4.459 ( -0.000 0.000 0.052) 0.052 4.800 ( -0.000 0.000 -0.838) 0.838 5.225 ( -0.000 0.000 -2.728) 2.728 5.420 ( -0.000 0.000 3.952) 3.952 6.219 ( -0.000 0.000 -3.146) 3.146 8.259 ( -0.000 0.000 -1.321) 1.321 8.470 ( -0.000 0.000 -3.402) 3.402 ======================= Grid point 138 (43/105) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.434 ( 0.000 0.000 8.864) 8.864 0.633 ( 0.000 0.000 16.307) 16.307 0.678 ( 0.000 0.000 0.595) 0.595 0.969 ( 0.000 0.000 22.025) 22.025 1.245 ( 0.000 0.000 -0.794) 0.794 1.316 ( 0.000 0.000 -3.091) 3.091 1.487 ( 0.000 0.000 -0.692) 0.692 1.627 ( 0.000 0.000 -4.411) 4.411 1.681 ( 0.000 0.000 -5.243) 5.243 1.803 ( 0.000 0.000 3.408) 3.408 2.035 ( 0.000 0.000 -1.223) 1.223 2.096 ( 0.000 0.000 -2.035) 2.035 2.158 ( 0.000 0.000 1.731) 1.731 2.172 ( 0.000 0.000 2.165) 2.165 2.237 ( 0.000 0.000 -5.017) 5.017 2.398 ( 0.000 0.000 -9.574) 9.574 2.546 ( 0.000 0.000 0.698) 0.698 2.635 ( 0.000 0.000 -1.243) 1.243 2.776 ( 0.000 0.000 1.613) 1.613 2.971 ( 0.000 0.000 -2.830) 2.830 3.925 ( 0.000 0.000 -0.306) 0.306 4.022 ( 0.000 0.000 -1.918) 1.918 4.465 ( 0.000 0.000 2.818) 2.818 4.487 ( 0.000 0.000 10.607) 10.607 4.790 ( 0.000 0.000 -2.177) 2.177 5.146 ( 0.000 0.000 -4.864) 4.864 5.521 ( 0.000 0.000 6.319) 6.319 6.116 ( 0.000 0.000 -5.954) 5.954 8.186 ( 0.000 0.000 3.230) 3.230 8.454 ( 0.000 0.000 -2.322) 2.322 ======================= Grid point 139 (44/105) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.565 ( 9.349 -0.722 5.243) 10.743 0.638 ( 2.633 0.953 8.445) 8.898 0.735 ( 5.229 2.036 6.009) 8.222 1.006 ( 1.328 -5.229 18.907) 19.662 1.284 ( 2.942 0.721 -0.221) 3.037 1.373 ( 6.630 2.304 -3.159) 7.697 1.476 ( -1.010 0.665 -0.211) 1.227 1.580 ( -3.875 2.542 -3.496) 5.805 1.629 ( -3.844 -2.834 -2.081) 5.209 1.788 ( -0.582 -0.607 -0.661) 1.069 1.895 ( -8.481 -0.981 -0.139) 8.538 2.082 ( -0.383 2.574 -1.806) 3.167 2.211 ( -1.530 0.225 -4.223) 4.497 2.228 ( 4.561 0.706 -0.620) 4.656 2.327 ( 7.946 0.108 0.800) 7.986 2.399 ( 0.434 -2.077 -4.514) 4.988 2.541 ( 0.146 0.689 -1.545) 1.698 2.617 ( -1.782 -0.774 -2.166) 2.910 2.804 ( 1.930 -1.508 1.009) 2.649 2.975 ( 0.247 0.104 -2.985) 2.997 3.940 ( 1.689 0.352 -0.889) 1.941 4.035 ( 1.253 0.037 -2.098) 2.444 4.466 ( 0.242 -0.038 3.529) 3.538 4.512 ( 2.134 -0.188 9.381) 9.623 4.790 ( -0.020 0.153 -2.108) 2.114 5.151 ( 0.537 -0.112 -4.699) 4.731 5.530 ( 0.932 -0.071 6.176) 6.246 6.117 ( 0.076 -0.087 -5.848) 5.850 8.193 ( 0.456 -0.503 2.924) 3.002 8.455 ( 0.326 0.437 -2.391) 2.453 ======================= Grid point 140 (45/105) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.684 ( 5.544 2.222 4.755) 7.634 0.737 ( 4.775 -1.258 0.925) 5.024 0.822 ( 6.127 3.064 8.293) 10.756 1.064 ( -0.392 -1.416 9.709) 9.819 1.242 ( -7.333 -2.015 1.241) 7.705 1.429 ( -2.707 0.410 -0.068) 2.738 1.515 ( 8.887 3.318 -1.664) 9.631 1.576 ( 4.400 1.788 -4.335) 6.430 1.614 ( 2.415 -1.377 -0.617) 2.847 1.773 ( -2.661 -1.860 -0.053) 3.247 1.813 ( -0.898 -2.935 -2.149) 3.747 2.047 ( 0.005 3.545 -0.523) 3.584 2.198 ( 0.008 -0.390 -4.513) 4.530 2.232 ( -3.552 -0.598 -5.247) 6.364 2.360 ( -2.703 0.094 1.113) 2.925 2.434 ( -0.893 -1.441 1.616) 2.342 2.605 ( 1.940 -0.082 -2.680) 3.309 2.628 ( 7.658 0.219 -1.945) 7.904 2.852 ( 1.312 -1.430 -0.220) 1.954 2.971 ( -0.646 0.270 -3.170) 3.247 3.980 ( 2.610 0.397 -2.043) 3.338 4.066 ( 1.882 -0.018 -2.471) 3.106 4.474 ( 0.514 0.050 3.079) 3.122 4.559 ( 2.415 0.015 8.917) 9.238 4.786 ( -0.158 0.307 -1.922) 1.953 5.168 ( 0.931 -0.353 -4.523) 4.632 5.553 ( 1.237 -0.074 5.888) 6.017 6.120 ( 0.123 -0.139 -5.640) 5.643 8.209 ( 0.607 -0.608 2.366) 2.517 8.459 ( 0.514 0.615 -2.617) 2.737 ======================= Grid point 141 (46/105) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.766 ( 3.881 0.299 1.771) 4.276 0.803 ( 2.707 1.251 0.587) 3.040 0.916 ( 6.112 2.567 7.808) 10.242 0.982 ( -5.751 2.345 3.606) 7.182 1.133 ( -6.374 -3.237 1.032) 7.223 1.373 ( -2.415 0.533 1.030) 2.679 1.586 ( 1.345 0.841 -2.728) 3.156 1.635 ( 1.479 -2.001 -0.950) 2.664 1.746 ( 7.428 -0.181 -1.155) 7.519 1.808 ( 5.162 0.497 -1.924) 5.532 1.841 ( 1.941 -0.608 -3.295) 3.872 2.034 ( 1.856 3.622 0.744) 4.137 2.135 ( -6.550 -2.564 -5.263) 8.785 2.205 ( -3.760 -1.494 1.904) 4.472 2.284 ( -1.879 -1.579 -3.250) 4.073 2.422 ( -0.531 0.624 -2.702) 2.823 2.638 ( 1.506 0.522 0.205) 1.607 2.768 ( 5.479 0.114 -1.091) 5.588 2.875 ( 0.243 -0.870 -0.711) 1.150 2.951 ( -0.859 0.268 -2.882) 3.019 4.023 ( 1.917 0.219 -2.915) 3.495 4.100 ( 1.413 -0.068 -2.779) 3.118 4.482 ( 0.352 0.098 2.497) 2.523 4.596 ( 1.479 0.194 8.873) 8.997 4.780 ( -0.184 0.259 -1.723) 1.752 5.188 ( 0.748 -0.344 -4.542) 4.616 5.574 ( 0.816 -0.038 5.660) 5.719 6.123 ( 0.094 -0.106 -5.477) 5.479 8.223 ( 0.415 -0.373 1.976) 2.053 8.463 ( 0.392 0.434 -2.891) 2.949 ======================= Grid point 142 (47/105) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.802 ( 0.000 0.000 0.189) 0.189 0.854 ( 0.000 0.000 -1.099) 1.099 0.874 ( -0.000 -0.000 4.629) 4.629 0.989 ( 0.000 -0.000 10.172) 10.172 1.064 ( 0.000 -0.000 -2.097) 2.097 1.343 ( 0.000 -0.000 1.446) 1.446 1.596 ( 0.000 0.000 -2.500) 2.500 1.651 ( 0.000 -0.000 -1.394) 1.394 1.831 ( -0.000 0.000 -4.456) 4.456 1.864 ( 0.000 0.000 -0.283) 0.283 1.895 ( 0.000 -0.000 -2.727) 2.727 2.038 ( 0.000 -0.000 1.431) 1.431 2.064 ( 0.000 -0.000 -3.515) 3.515 2.132 ( 0.000 0.000 1.132) 1.132 2.302 ( 0.000 -0.000 -0.973) 0.973 2.412 ( 0.000 -0.000 -7.446) 7.446 2.646 ( 0.000 -0.000 1.863) 1.863 2.818 ( 0.000 -0.000 -0.590) 0.590 2.881 ( 0.000 -0.000 -0.768) 0.768 2.943 ( 0.000 -0.000 -2.799) 2.799 4.041 ( 0.000 -0.000 -3.209) 3.209 4.114 ( 0.000 0.000 -2.892) 2.892 4.485 ( 0.000 -0.000 2.234) 2.234 4.610 ( 0.000 -0.000 8.916) 8.916 4.777 ( 0.000 -0.000 -1.634) 1.634 5.197 ( 0.000 0.000 -4.585) 4.585 5.582 ( 0.000 -0.000 5.582) 5.582 6.125 ( 0.000 -0.000 -5.418) 5.418 8.229 ( 0.000 -0.000 1.848) 1.848 8.465 ( 0.000 -0.000 -3.011) 3.011 ======================= Grid point 148 (48/105) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.700 ( 3.616 0.000 2.295) 4.283 0.717 ( 5.540 0.000 2.526) 6.088 0.888 ( 8.411 0.000 7.684) 11.392 1.022 ( 2.561 0.000 14.678) 14.900 1.221 ( -9.689 -0.000 1.628) 9.824 1.433 ( -3.098 -0.000 -1.406) 3.402 1.555 ( 8.171 0.000 -2.153) 8.450 1.594 ( 0.720 0.000 -3.712) 3.781 1.597 ( 6.491 0.000 -1.203) 6.601 1.755 ( -4.062 -0.000 0.150) 4.064 1.782 ( 0.232 0.000 -2.052) 2.065 2.085 ( -0.304 -0.000 -1.515) 1.545 2.186 ( -0.172 -0.000 -2.001) 2.008 2.229 ( -5.154 -0.000 -7.596) 9.179 2.368 ( -4.159 -0.000 0.882) 4.251 2.415 ( 2.200 0.000 2.525) 3.349 2.605 ( 1.260 0.000 -3.346) 3.575 2.629 ( 7.921 0.000 -2.635) 8.347 2.839 ( 1.916 0.000 -0.087) 1.918 2.972 ( -0.651 -0.000 -2.884) 2.957 3.983 ( 2.517 0.000 -1.922) 3.167 4.066 ( 1.843 0.000 -2.239) 2.900 4.474 ( 0.546 0.000 3.319) 3.364 4.559 ( 2.592 0.000 8.648) 9.028 4.789 ( -0.183 -0.000 -1.834) 1.843 5.164 ( 0.873 0.000 -4.321) 4.409 5.552 ( 1.260 0.000 5.861) 5.995 6.119 ( 0.144 0.000 -5.643) 5.645 8.203 ( 0.763 0.000 2.765) 2.869 8.464 ( 0.397 0.000 -2.501) 2.532 ======================= Grid point 149 (49/105) ======================= q-point: ( 0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.764 ( 2.783 -0.148 0.750) 2.886 0.787 ( 1.720 -1.345 1.899) 2.894 0.979 ( -6.003 0.340 5.076) 7.869 1.021 ( 2.034 5.047 7.460) 9.234 1.098 ( 0.605 -2.019 3.130) 3.773 1.373 ( -2.690 -0.414 -1.014) 2.904 1.586 ( -1.781 -0.611 -0.940) 2.104 1.610 ( 0.678 -0.435 -1.511) 1.712 1.747 ( 7.464 0.075 -1.804) 7.680 1.797 ( 1.259 -0.718 -1.762) 2.282 1.853 ( 10.278 0.818 -2.978) 10.732 2.071 ( -2.908 0.183 -0.372) 2.937 2.111 ( -3.515 0.237 -5.332) 6.391 2.189 ( -3.419 -0.476 1.641) 3.823 2.263 ( -2.834 -0.703 -2.479) 3.830 2.431 ( -0.325 0.324 -2.744) 2.782 2.640 ( 1.396 -0.075 -0.092) 1.401 2.770 ( 5.830 0.032 -1.846) 6.115 2.866 ( 0.884 -0.211 -0.728) 1.164 2.953 ( -1.171 0.034 -2.645) 2.893 4.026 ( 1.817 0.155 -2.851) 3.385 4.099 ( 1.418 -0.035 -2.555) 2.922 4.483 ( 0.281 0.013 2.764) 2.779 4.600 ( 1.568 0.179 8.441) 8.587 4.783 ( -0.350 0.089 -1.654) 1.693 5.182 ( 0.837 -0.227 -4.214) 4.302 5.573 ( 0.843 -0.020 5.628) 5.691 6.122 ( 0.160 -0.041 -5.472) 5.474 8.219 ( 0.675 -0.164 2.284) 2.387 8.469 ( 0.120 0.180 -2.762) 2.770 ======================= Grid point 150 (50/105) ======================= q-point: ( 0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.790 ( -2.522 -2.016 0.525) 3.271 0.817 ( -3.000 -2.098 1.346) 3.900 0.837 ( -1.461 -2.573 3.404) 4.510 1.007 ( -2.360 1.706 5.236) 5.991 1.149 ( 6.582 6.919 1.092) 9.612 1.342 ( -0.810 -0.377 0.532) 1.040 1.566 ( -1.633 -2.882 -1.121) 3.497 1.649 ( 2.367 -0.077 -1.769) 2.956 1.820 ( 0.317 -0.843 -2.919) 3.054 1.858 ( 2.526 -0.821 -0.700) 2.746 1.911 ( -4.998 1.516 -3.483) 6.278 2.022 ( -8.510 -1.218 1.412) 8.712 2.064 ( 5.514 -0.054 -3.402) 6.480 2.154 ( 5.112 1.724 0.685) 5.438 2.305 ( 3.222 0.271 -1.173) 3.439 2.409 ( -1.603 -0.335 -7.281) 7.463 2.641 ( -1.304 -0.460 2.179) 2.581 2.822 ( -0.187 0.368 -0.934) 1.021 2.886 ( 1.144 0.468 -1.003) 1.591 2.938 ( -0.331 -0.429 -2.442) 2.501 4.043 ( -0.082 0.150 -3.287) 3.292 4.114 ( 0.068 -0.020 -2.874) 2.875 4.484 ( -0.162 -0.081 2.294) 2.301 4.612 ( -0.085 0.250 8.739) 8.743 4.776 ( -0.272 -0.047 -1.648) 1.671 5.195 ( 0.221 -0.188 -4.455) 4.464 5.582 ( 0.024 -0.009 5.583) 5.584 6.125 ( 0.101 0.005 -5.419) 5.420 8.229 ( 0.309 -0.013 1.861) 1.886 8.465 ( -0.386 0.006 -3.013) 3.037 ======================= Grid point 151 (51/105) ======================= q-point: (-0.50 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.708 ( -6.592 -4.982 4.618) 9.466 0.787 ( -1.550 0.268 0.359) 1.614 0.903 ( 1.479 -4.125 -0.932) 4.480 0.941 ( -1.198 1.284 6.287) 6.528 1.211 ( 5.397 5.235 0.068) 7.519 1.361 ( 2.082 -0.806 1.990) 2.991 1.559 ( -1.560 -2.107 -2.479) 3.608 1.657 ( -4.060 0.629 -2.017) 4.577 1.754 ( -8.358 -0.137 -0.635) 8.384 1.787 ( -2.548 -0.545 -0.533) 2.660 1.870 ( 0.487 1.929 -4.430) 4.856 1.967 ( -0.470 -3.977 1.626) 4.323 2.175 ( 5.506 1.758 -4.482) 7.314 2.240 ( 2.977 2.497 1.914) 4.331 2.315 ( 1.312 1.926 -5.448) 5.926 2.415 ( 1.959 -0.056 -1.798) 2.660 2.617 ( -2.073 -1.913 1.052) 3.010 2.769 ( -5.182 0.232 -0.578) 5.220 2.894 ( 0.515 1.177 -0.767) 1.496 2.943 ( 0.324 -0.604 -2.618) 2.706 4.021 ( -2.076 -0.019 -3.191) 3.807 4.101 ( -1.403 0.041 -3.061) 3.368 4.479 ( -0.424 -0.196 2.209) 2.257 4.596 ( -1.404 0.123 9.139) 9.248 4.775 ( -0.057 -0.325 -1.830) 1.860 5.192 ( -0.606 0.090 -4.717) 4.757 5.575 ( -0.781 0.024 5.710) 5.763 6.125 ( 0.001 0.114 -5.488) 5.489 8.230 ( -0.065 0.346 1.609) 1.647 8.456 ( -0.791 -0.436 -3.088) 3.217 ======================= Grid point 152 (52/105) ======================= q-point: (-0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.626 ( -5.700 -3.094 7.153) 9.656 0.743 ( -2.878 0.270 0.493) 2.933 0.838 ( -4.318 2.902 2.705) 5.863 1.039 ( 4.115 -4.110 5.837) 8.240 1.269 ( 2.928 0.940 -0.369) 3.097 1.411 ( 1.214 -2.062 1.372) 2.758 1.474 ( -10.945 -1.293 -0.809) 11.051 1.542 ( -3.036 -1.692 -4.282) 5.515 1.646 ( -0.926 2.171 0.460) 2.405 1.806 ( 3.013 1.638 -0.624) 3.486 1.864 ( 1.060 2.747 -2.947) 4.165 1.989 ( -0.117 -2.759 1.762) 3.276 2.190 ( -2.468 -0.739 -6.320) 6.825 2.249 ( 2.015 0.985 -2.788) 3.578 2.378 ( 2.807 2.119 -0.293) 3.529 2.453 ( 2.788 0.862 1.343) 3.212 2.604 ( -0.030 -0.650 -1.714) 1.833 2.626 ( -8.815 0.362 -0.674) 8.848 2.882 ( -0.416 1.908 -0.488) 2.013 2.960 ( 0.472 -0.972 -2.997) 3.186 3.972 ( -2.879 -0.401 -2.489) 3.827 4.066 ( -1.977 0.004 -3.010) 3.602 4.473 ( -0.413 -0.125 2.547) 2.583 4.560 ( -2.050 0.215 9.347) 9.571 4.779 ( 0.063 -0.525 -2.106) 2.171 5.174 ( -1.011 0.286 -4.805) 4.918 5.554 ( -1.189 0.082 5.958) 6.076 6.123 ( -0.071 0.210 -5.645) 5.649 8.222 ( -0.270 0.791 1.559) 1.769 8.445 ( -0.810 -0.896 -2.927) 3.166 ======================= Grid point 153 (53/105) ======================= q-point: (-0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.553 ( -3.585 -0.958 9.904) 10.576 0.656 ( -5.648 2.908 3.395) 7.203 0.726 ( -3.749 1.472 3.156) 5.117 1.094 ( 0.801 2.875 12.318) 12.675 1.258 ( -5.185 -2.293 -0.458) 5.688 1.310 ( -6.071 -4.416 -1.629) 7.682 1.460 ( 1.382 -1.367 1.222) 2.296 1.542 ( 2.052 -1.513 -5.279) 5.862 1.677 ( 5.145 2.504 0.248) 5.727 1.810 ( -0.295 2.090 -1.502) 2.591 1.921 ( 7.031 1.748 -0.485) 7.261 2.018 ( -0.005 -3.881 0.257) 3.890 2.171 ( -2.019 -3.714 -4.660) 6.292 2.237 ( -2.461 0.879 -1.732) 3.135 2.333 ( -6.214 1.130 -0.995) 6.394 2.447 ( -2.633 2.928 -1.936) 4.388 2.529 ( 1.536 -0.314 -0.202) 1.581 2.636 ( 2.590 1.276 -1.643) 3.322 2.845 ( -1.210 2.847 0.132) 3.096 2.969 ( -0.345 -0.759 -3.232) 3.338 3.930 ( -1.891 -0.788 -1.430) 2.498 4.033 ( -1.332 -0.116 -2.691) 3.005 4.467 ( -0.153 0.069 2.908) 2.913 4.519 ( -1.804 0.551 9.684) 9.866 4.784 ( 0.035 -0.485 -2.327) 2.377 5.154 ( -0.694 0.203 -4.793) 4.847 5.532 ( -0.895 0.142 6.220) 6.286 6.120 ( -0.064 0.228 -5.826) 5.831 8.208 ( -0.261 1.102 1.836) 2.157 8.442 ( -0.454 -1.087 -2.654) 2.904 ======================= Grid point 154 (54/105) ======================= q-point: (-0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.482 ( -0.000 5.001 6.733) 8.387 0.586 ( 0.000 -2.826 15.542) 15.797 0.683 ( -0.000 0.682 0.828) 1.072 1.050 ( -0.000 6.811 17.947) 19.196 1.218 ( 0.000 -3.156 -0.995) 3.309 1.288 ( 0.000 -3.010 -2.102) 3.671 1.479 ( 0.000 -0.763 0.322) 0.828 1.593 ( 0.000 -2.898 -5.452) 6.174 1.724 ( -0.000 3.828 -4.490) 5.901 1.800 ( 0.000 -0.441 3.239) 3.269 2.040 ( -0.000 0.658 -1.616) 1.745 2.047 ( 0.000 -4.346 -0.613) 4.389 2.155 ( 0.000 -0.723 0.862) 1.125 2.172 ( 0.000 -1.582 -0.092) 1.585 2.234 ( -0.000 1.199 -3.836) 4.019 2.417 ( -0.000 1.888 -7.215) 7.458 2.547 ( -0.000 0.285 0.873) 0.918 2.652 ( -0.000 1.703 -1.376) 2.190 2.804 ( -0.000 2.888 0.952) 3.041 2.968 ( 0.000 -0.427 -3.114) 3.143 3.918 ( 0.000 -0.760 -0.671) 1.014 4.021 ( 0.000 -0.127 -2.284) 2.288 4.466 ( -0.000 0.074 2.617) 2.618 4.493 ( -0.000 0.640 10.548) 10.568 4.788 ( 0.000 -0.302 -2.333) 2.352 5.146 ( -0.000 0.075 -4.838) 4.839 5.522 ( -0.000 0.147 6.330) 6.332 6.117 ( -0.000 0.172 -5.928) 5.930 8.196 ( -0.000 1.013 2.464) 2.664 8.446 ( 0.000 -0.892 -2.457) 2.614 ======================= Grid point 157 (55/105) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.762 ( -6.744 -0.000 1.718) 6.960 0.798 ( 0.317 0.000 1.099) 1.143 0.818 ( -1.671 -0.000 2.883) 3.332 1.025 ( -2.530 -0.000 4.064) 4.787 1.228 ( 7.167 0.000 2.186) 7.493 1.330 ( -1.419 -0.000 -1.309) 1.931 1.533 ( -1.598 -0.000 0.445) 1.659 1.649 ( 2.663 0.000 -1.994) 3.327 1.812 ( -0.262 -0.000 -2.156) 2.172 1.848 ( 2.414 0.000 -0.516) 2.469 1.927 ( -5.690 -0.000 -4.046) 6.982 2.010 ( -9.707 -0.000 1.275) 9.790 2.063 ( 7.300 0.000 -3.300) 8.011 2.171 ( 5.512 0.000 0.424) 5.528 2.308 ( 5.073 0.000 -1.458) 5.279 2.405 ( -2.612 -0.000 -7.067) 7.534 2.636 ( -1.794 -0.000 2.477) 3.059 2.826 ( -0.303 -0.000 -1.275) 1.310 2.891 ( 1.937 0.000 -1.344) 2.357 2.933 ( -0.779 -0.000 -1.964) 2.113 4.044 ( -0.119 -0.000 -3.366) 3.368 4.114 ( 0.094 0.000 -2.855) 2.856 4.483 ( -0.228 -0.000 2.348) 2.359 4.615 ( -0.125 -0.000 8.566) 8.567 4.776 ( -0.387 -0.000 -1.662) 1.706 5.193 ( 0.319 0.000 -4.323) 4.334 5.582 ( 0.035 0.000 5.585) 5.585 6.125 ( 0.143 0.000 -5.420) 5.422 8.229 ( 0.437 0.000 1.874) 1.924 8.466 ( -0.545 -0.000 -3.015) 3.064 ======================= Grid point 158 (56/105) ======================= q-point: (-0.62 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.651 ( -3.975 -1.465 2.967) 5.172 0.794 ( -0.987 0.541 0.624) 1.286 0.827 ( 0.566 -3.310 1.275) 3.592 0.968 ( -2.624 0.972 2.669) 3.867 1.293 ( 2.033 3.961 -0.605) 4.494 1.342 ( 1.546 -1.651 1.029) 2.485 1.527 ( -0.226 -1.238 -1.043) 1.634 1.666 ( -4.728 0.513 -2.242) 5.258 1.729 ( -6.056 -1.535 -1.780) 6.496 1.805 ( -4.548 1.485 2.366) 5.338 1.887 ( 0.858 -0.627 -3.127) 3.303 1.915 ( 1.457 -1.022 -0.225) 1.794 2.193 ( 5.212 0.429 -3.739) 6.429 2.276 ( 2.838 1.306 1.508) 3.468 2.341 ( -0.444 0.875 -8.103) 8.162 2.421 ( 5.744 0.558 -0.970) 5.852 2.584 ( -3.721 -1.451 2.584) 4.758 2.773 ( -5.029 0.175 -0.569) 5.064 2.913 ( 0.681 1.058 -1.106) 1.676 2.930 ( 0.112 -0.853 -1.812) 2.006 4.021 ( -2.207 0.047 -3.501) 4.139 4.101 ( -1.397 0.006 -3.230) 3.519 4.477 ( -0.451 -0.106 2.076) 2.127 4.598 ( -1.396 0.138 9.098) 9.206 4.770 ( -0.231 -0.156 -1.916) 1.936 5.192 ( -0.486 -0.031 -4.668) 4.693 5.575 ( -0.757 0.006 5.747) 5.796 6.127 ( 0.069 0.050 -5.499) 5.499 8.234 ( 0.174 0.136 1.395) 1.412 8.450 ( -1.087 -0.181 -3.239) 3.421 ======================= Grid point 159 (57/105) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.613 ( -0.804 1.646 3.126) 3.623 0.754 ( -2.225 1.118 1.070) 2.710 0.867 ( -2.061 -0.964 -1.165) 2.556 0.951 ( 2.682 -4.344 5.101) 7.217 1.283 ( -1.465 1.042 -0.561) 1.883 1.369 ( -0.316 -2.536 0.692) 2.647 1.455 ( -13.082 -0.926 -0.521) 13.125 1.530 ( 0.202 0.129 -2.614) 2.625 1.668 ( -0.082 0.106 -0.048) 0.142 1.829 ( 4.173 1.366 0.115) 4.392 1.899 ( 0.850 1.262 -4.363) 4.620 1.957 ( 1.215 -1.241 2.874) 3.358 2.189 ( -5.630 0.664 -4.998) 7.558 2.259 ( 1.579 0.216 -3.047) 3.438 2.421 ( 4.048 2.424 -1.615) 4.987 2.469 ( 0.736 1.165 1.740) 2.219 2.579 ( 2.652 -2.020 -1.147) 3.526 2.637 ( -8.354 0.692 -0.063) 8.383 2.911 ( 0.090 1.316 -0.647) 1.469 2.941 ( 0.054 -1.117 -1.845) 2.157 3.967 ( -3.213 -0.190 -3.100) 4.469 4.066 ( -2.075 -0.021 -3.504) 4.072 4.470 ( -0.270 -0.115 2.102) 2.123 4.565 ( -1.776 0.298 9.486) 9.656 4.770 ( -0.065 -0.434 -2.263) 2.306 5.177 ( -1.015 0.076 -4.861) 4.966 5.556 ( -1.149 0.045 6.034) 6.142 6.126 ( -0.013 0.155 -5.662) 5.664 8.233 ( 0.035 0.528 0.953) 1.090 8.431 ( -1.136 -0.659 -3.288) 3.541 ======================= Grid point 160 (58/105) ======================= q-point: (-0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.584 ( 0.747 4.444 4.672) 6.491 0.696 ( -2.703 2.014 1.443) 3.666 0.780 ( -4.308 3.899 1.399) 5.976 1.074 ( 3.328 -4.868 5.168) 7.840 1.218 ( -7.640 -1.944 0.713) 7.915 1.237 ( -6.177 -3.868 -0.403) 7.300 1.422 ( 1.836 -2.620 0.650) 3.264 1.538 ( 0.935 0.617 -4.314) 4.457 1.707 ( 3.993 0.722 1.628) 4.372 1.855 ( -0.724 2.838 -2.986) 4.182 1.943 ( 5.635 0.789 0.127) 5.691 1.979 ( 0.711 -0.504 2.618) 2.759 2.108 ( -3.520 -3.168 -4.596) 6.599 2.242 ( -3.971 -0.187 -2.582) 4.740 2.365 ( -4.392 2.367 -2.163) 5.438 2.488 ( -3.907 1.737 -0.234) 4.282 2.535 ( 3.328 0.812 0.640) 3.485 2.654 ( 3.599 0.700 -1.377) 3.916 2.891 ( -0.534 2.316 -0.450) 2.419 2.948 ( -0.487 -1.506 -2.208) 2.717 3.916 ( -2.234 -0.725 -2.286) 3.277 4.031 ( -1.457 -0.147 -3.482) 3.777 4.468 ( 0.008 0.069 2.215) 2.216 4.530 ( -1.435 0.653 9.809) 9.935 4.774 ( 0.012 -0.625 -2.534) 2.610 5.157 ( -0.813 0.123 -4.820) 4.889 5.535 ( -0.857 0.106 6.306) 6.365 6.124 ( -0.040 0.245 -5.827) 5.832 8.227 ( -0.033 1.002 0.728) 1.239 8.422 ( -0.654 -1.154 -3.110) 3.381 ======================= Grid point 161 (59/105) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.576 ( -0.000 5.042 2.538) 5.645 0.599 ( -0.000 4.806 9.049) 10.246 0.706 ( -0.000 2.226 1.509) 2.689 1.127 ( -0.000 1.037 10.358) 10.410 1.147 ( 0.000 -4.675 -0.915) 4.764 1.225 ( 0.000 -4.034 -0.589) 4.077 1.462 ( 0.000 -1.655 2.266) 2.806 1.552 ( 0.000 -1.118 -6.201) 6.301 1.783 ( 0.000 -1.531 3.281) 3.620 1.794 ( -0.000 4.046 -4.041) 5.718 1.986 ( 0.000 -2.075 2.066) 2.928 2.058 ( -0.000 1.324 -2.417) 2.756 2.105 ( 0.000 -4.370 -3.199) 5.416 2.142 ( 0.000 -1.381 0.314) 1.416 2.285 ( -0.000 3.872 -2.554) 4.638 2.448 ( -0.000 1.524 -3.398) 3.724 2.560 ( -0.000 1.194 1.036) 1.581 2.682 ( -0.000 1.550 -1.537) 2.183 2.859 ( -0.000 3.178 -0.032) 3.178 2.954 ( 0.000 -1.305 -2.756) 3.049 3.902 ( 0.000 -1.039 -1.562) 1.876 4.018 ( 0.000 -0.225 -3.126) 3.134 4.468 ( -0.000 0.153 2.125) 2.130 4.507 ( -0.000 0.913 10.373) 10.413 4.780 ( 0.000 -0.611 -2.586) 2.658 5.148 ( -0.000 0.093 -4.778) 4.779 5.525 ( -0.000 0.156 6.391) 6.393 6.121 ( -0.000 0.270 -5.901) 5.907 8.216 ( -0.000 1.264 1.047) 1.641 8.426 ( 0.000 -1.326 -2.846) 3.140 ======================= Grid point 166 (60/105) ======================= q-point: (-0.62 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.643 ( 2.130 0.000 -0.386) 2.165 0.795 ( -0.181 -0.000 1.652) 1.662 0.798 ( 0.106 0.000 0.653) 0.661 0.928 ( -1.823 -0.000 2.533) 3.120 1.299 ( -5.185 -0.000 0.221) 5.189 1.339 ( 1.636 0.000 -0.361) 1.675 1.447 ( -13.851 -0.000 -0.271) 13.854 1.533 ( 0.796 0.000 -1.910) 2.069 1.664 ( 0.273 0.000 -0.475) 0.548 1.845 ( 4.688 0.000 1.178) 4.834 1.908 ( 0.641 0.000 -4.974) 5.015 1.945 ( 2.008 0.000 2.283) 3.041 2.199 ( -6.751 -0.000 -4.103) 7.900 2.260 ( 1.552 0.000 -3.419) 3.755 2.443 ( 5.859 0.000 -1.311) 6.004 2.488 ( -4.295 -0.000 1.251) 4.474 2.553 ( 6.504 0.000 -1.119) 6.600 2.644 ( -8.081 -0.000 0.167) 8.083 2.924 ( 0.048 0.000 -0.846) 0.848 2.929 ( -0.020 -0.000 -0.943) 0.944 3.966 ( -3.371 -0.000 -3.390) 4.781 4.066 ( -2.114 -0.000 -3.692) 4.254 4.469 ( -0.196 -0.000 1.941) 1.951 4.568 ( -1.690 -0.000 9.470) 9.619 4.766 ( -0.125 -0.000 -2.324) 2.328 5.177 ( -0.995 -0.000 -4.833) 4.934 5.556 ( -1.135 -0.000 6.066) 6.171 6.128 ( 0.011 0.000 -5.672) 5.672 8.238 ( 0.159 0.000 0.757) 0.774 8.425 ( -1.283 -0.000 -3.457) 3.688 ======================= Grid point 168 (61/105) ======================= q-point: (-0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.652 ( -0.294 1.891 -0.479) 1.973 0.763 ( 1.433 6.131 1.187) 6.407 0.831 ( -1.080 1.719 -1.122) 2.320 0.957 ( 3.195 -7.526 3.081) 8.738 1.189 ( -5.540 -1.402 0.300) 5.722 1.194 ( -11.041 -0.856 1.397) 11.162 1.388 ( 1.857 -1.156 0.070) 2.188 1.548 ( 0.812 0.382 -3.642) 3.751 1.704 ( 2.933 -0.504 1.711) 3.433 1.897 ( -0.920 1.695 -4.004) 4.444 1.953 ( 6.102 0.174 0.221) 6.108 1.978 ( 1.273 -0.030 2.659) 2.948 2.076 ( -5.218 -0.584 -2.345) 5.751 2.236 ( -4.720 -0.297 -3.049) 5.627 2.400 ( -3.126 1.270 -3.312) 4.728 2.506 ( -4.686 0.467 0.884) 4.792 2.549 ( 4.114 0.615 0.717) 4.221 2.660 ( 4.318 0.101 -1.295) 4.510 2.919 ( -0.216 0.868 -0.671) 1.118 2.925 ( -0.633 -0.883 -0.565) 1.225 3.907 ( -2.515 -0.287 -2.936) 3.876 4.029 ( -1.543 -0.069 -4.005) 4.292 4.469 ( 0.149 0.036 1.803) 1.810 4.538 ( -1.242 0.293 9.751) 9.834 4.766 ( -0.030 -0.296 -2.639) 2.656 5.158 ( -0.837 0.031 -4.785) 4.857 5.536 ( -0.840 0.036 6.377) 6.432 6.127 ( -0.020 0.105 -5.844) 5.845 8.239 ( 0.117 0.406 0.213) 0.473 8.406 ( -0.821 -0.509 -3.518) 3.648 ======================= Grid point 169 (62/105) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.632 ( -0.000 1.605 0.054) 1.606 0.734 ( -0.000 10.125 2.088) 10.338 0.760 ( -0.000 3.444 0.790) 3.534 1.077 ( 0.000 -3.005 -0.195) 3.012 1.077 ( 0.000 -6.539 4.248) 7.798 1.159 ( 0.000 -3.437 0.404) 3.461 1.423 ( 0.000 -2.215 1.052) 2.453 1.553 ( -0.000 0.530 -4.661) 4.691 1.756 ( 0.000 -1.410 3.646) 3.909 1.852 ( -0.000 2.520 -3.514) 4.324 1.981 ( -0.000 0.885 3.994) 4.091 2.041 ( 0.000 -2.664 -3.683) 4.546 2.079 ( -0.000 1.008 -2.975) 3.141 2.119 ( 0.000 -1.243 0.262) 1.270 2.348 ( -0.000 3.075 -3.776) 4.870 2.465 ( -0.000 0.482 -0.488) 0.687 2.582 ( -0.000 1.241 0.955) 1.566 2.701 ( -0.000 0.655 -1.567) 1.698 2.904 ( -0.000 1.878 -0.589) 1.968 2.927 ( 0.000 -1.513 -1.009) 1.818 3.886 ( 0.000 -0.722 -2.467) 2.571 4.015 ( 0.000 -0.176 -3.917) 3.921 4.471 ( -0.000 0.147 1.628) 1.635 4.521 ( -0.000 0.649 10.155) 10.176 4.769 ( 0.000 -0.543 -2.733) 2.786 5.149 ( -0.000 0.057 -4.721) 4.721 5.527 ( -0.000 0.082 6.481) 6.481 6.125 ( -0.000 0.203 -5.911) 5.914 8.235 ( -0.000 0.842 0.134) 0.853 8.405 ( 0.000 -1.016 -3.358) 3.509 ======================= Grid point 177 (63/105) ======================= q-point: ( 0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.644 ( -0.000 0.000 -0.207) 0.207 0.794 ( -0.000 0.000 -0.560) 0.560 0.895 ( -0.000 0.000 -5.317) 5.317 0.947 ( 0.000 -0.000 7.157) 7.157 1.052 ( -0.000 0.000 0.342) 0.342 1.125 ( -0.000 0.000 0.901) 0.901 1.402 ( -0.000 0.000 0.689) 0.689 1.558 ( -0.000 0.000 -4.285) 4.285 1.742 ( 0.000 -0.000 3.860) 3.860 1.874 ( -0.000 0.000 -3.159) 3.159 1.990 ( -0.000 0.000 1.359) 1.359 2.022 ( -0.000 0.000 -0.876) 0.876 2.088 ( -0.000 0.000 -3.144) 3.144 2.106 ( -0.000 0.000 0.353) 0.353 2.377 ( -0.000 0.000 -5.018) 5.018 2.468 ( -0.000 0.000 0.946) 0.946 2.594 ( -0.000 0.000 0.867) 0.867 2.706 ( -0.000 0.000 -1.550) 1.550 2.912 ( -0.000 0.000 0.221) 0.221 2.920 ( -0.000 0.000 -0.797) 0.797 3.880 ( -0.000 0.000 -2.845) 2.845 4.013 ( -0.000 0.000 -4.233) 4.233 4.472 ( -0.000 0.000 1.423) 1.423 4.527 ( -0.000 0.000 10.054) 10.054 4.764 ( -0.000 0.000 -2.776) 2.776 5.150 ( -0.000 0.000 -4.697) 4.697 5.528 ( -0.000 0.000 6.523) 6.523 6.127 ( -0.000 0.000 -5.922) 5.922 8.243 ( -0.000 0.000 -0.106) 0.106 8.396 ( -0.000 0.000 -3.627) 3.627 ======================= Grid point 207 (64/105) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.581 ( 0.000 0.000 5.735) 5.735 0.684 ( 0.000 0.000 -0.175) 0.175 0.954 ( 0.000 0.000 15.567) 15.567 1.226 ( 0.000 0.000 -0.908) 0.908 1.255 ( 0.000 0.000 -2.691) 2.691 1.356 ( 0.000 0.000 12.297) 12.297 1.491 ( 0.000 0.000 2.684) 2.684 1.516 ( 0.000 0.000 -3.759) 3.759 1.588 ( 0.000 0.000 -4.041) 4.041 1.877 ( 0.000 0.000 3.841) 3.841 2.002 ( 0.000 0.000 -2.122) 2.122 2.040 ( 0.000 0.000 -6.577) 6.577 2.121 ( 0.000 0.000 -5.053) 5.053 2.146 ( 0.000 0.000 -3.319) 3.319 2.216 ( 0.000 0.000 1.520) 1.520 2.251 ( 0.000 0.000 -2.169) 2.169 2.562 ( 0.000 0.000 0.945) 0.945 2.609 ( 0.000 0.000 -1.321) 1.321 2.809 ( 0.000 0.000 1.764) 1.764 2.909 ( 0.000 0.000 -3.195) 3.195 3.925 ( 0.000 0.000 0.336) 0.336 3.979 ( 0.000 0.000 -2.217) 2.217 4.540 ( 0.000 0.000 4.553) 4.553 4.703 ( 0.000 0.000 10.456) 10.456 4.729 ( 0.000 0.000 -3.907) 3.907 5.035 ( 0.000 0.000 -6.224) 6.224 5.663 ( 0.000 0.000 7.693) 7.693 5.979 ( 0.000 0.000 -7.534) 7.534 8.258 ( 0.000 0.000 3.804) 3.804 8.400 ( 0.000 0.000 -3.045) 3.045 ======================= Grid point 208 (65/105) ======================= q-point: ( 0.12 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.647 ( 5.327 -0.791 3.207) 6.268 0.699 ( 1.392 -0.466 0.589) 1.582 0.970 ( 3.256 3.512 13.804) 14.611 1.278 ( 4.563 1.007 -0.158) 4.676 1.309 ( 4.938 1.554 -0.908) 5.256 1.350 ( 0.166 0.858 8.516) 8.561 1.488 ( -1.291 0.597 -0.113) 1.427 1.496 ( -0.294 1.035 1.064) 1.514 1.572 ( -2.720 -3.503 -3.219) 5.480 1.802 ( -4.645 -0.556 1.723) 4.986 1.880 ( -8.028 -0.588 -1.379) 8.167 2.026 ( -0.997 1.171 -8.365) 8.506 2.095 ( -0.602 3.229 -3.484) 4.788 2.158 ( -0.504 -2.645 -3.781) 4.642 2.347 ( 8.519 0.765 1.364) 8.661 2.371 ( 9.314 -2.080 0.204) 9.546 2.529 ( -3.030 -0.135 0.216) 3.040 2.577 ( -3.271 -0.975 -1.802) 3.860 2.828 ( 1.234 -0.926 1.381) 2.071 2.914 ( 0.317 -0.121 -2.946) 2.965 3.933 ( 1.163 0.601 0.189) 1.322 3.988 ( 1.117 0.403 -2.345) 2.628 4.543 ( 0.311 0.205 4.500) 4.516 4.717 ( 1.304 -0.154 10.106) 10.190 4.730 ( 0.160 0.281 -3.835) 3.849 5.043 ( 0.782 -0.061 -6.130) 6.180 5.670 ( 0.672 -0.086 7.573) 7.603 5.982 ( 0.258 -0.095 -7.441) 7.446 8.260 ( 0.268 0.070 3.636) 3.646 8.400 ( 0.243 0.510 -3.079) 3.130 ======================= Grid point 209 (66/105) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.742 ( 2.330 -0.738 1.267) 2.753 0.749 ( 4.059 -0.619 0.483) 4.134 1.011 ( 4.954 6.154 10.340) 13.013 1.230 ( -6.640 3.711 3.314) 8.297 1.302 ( -3.000 1.416 4.860) 5.884 1.418 ( 1.005 -0.393 -2.418) 2.648 1.504 ( 3.679 0.841 -0.233) 3.781 1.510 ( 5.010 0.681 2.108) 5.478 1.592 ( 3.329 -2.576 -1.445) 4.451 1.762 ( -1.310 -0.982 -0.474) 1.704 1.778 ( -3.129 -2.403 -1.460) 4.206 1.989 ( -1.448 0.981 -11.117) 11.254 2.072 ( 0.427 1.364 0.135) 1.436 2.166 ( -0.523 -2.013 -2.938) 3.600 2.395 ( -4.671 0.132 2.217) 5.172 2.459 ( -3.733 -0.685 0.383) 3.815 2.563 ( 5.530 -0.836 -1.145) 5.709 2.592 ( 7.880 -0.718 -1.572) 8.067 2.857 ( 0.680 -1.062 0.624) 1.407 2.915 ( -0.398 -0.108 -2.369) 2.404 3.958 ( 1.946 0.698 -0.195) 2.077 4.013 ( 1.765 0.457 -2.589) 3.167 4.547 ( 0.344 0.389 4.336) 4.366 4.729 ( 0.099 0.477 -3.747) 3.778 4.749 ( 1.715 -0.125 9.488) 9.643 5.063 ( 1.131 -0.118 -5.990) 6.097 5.687 ( 0.915 -0.113 7.302) 7.360 5.989 ( 0.356 -0.138 -7.223) 7.233 8.266 ( 0.405 0.086 3.248) 3.274 8.401 ( 0.365 0.732 -3.162) 3.266 ======================= Grid point 210 (67/105) ======================= q-point: ( 0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.790 ( 1.708 -0.571 0.747) 1.950 0.808 ( 2.051 -0.197 -0.125) 2.064 1.025 ( 1.173 7.470 4.635) 8.869 1.078 ( -4.324 1.826 3.007) 5.574 1.226 ( -3.087 -0.964 7.929) 8.563 1.401 ( -2.103 -0.701 1.215) 2.528 1.530 ( 1.188 -0.346 -1.981) 2.336 1.614 ( 1.760 0.240 -0.992) 2.034 1.702 ( 3.929 -1.454 -2.789) 5.033 1.774 ( 3.521 2.120 -2.701) 4.918 1.798 ( 3.633 -1.257 -0.000) 3.844 1.974 ( -0.217 -1.801 -8.683) 8.870 2.074 ( 0.099 0.856 1.612) 1.828 2.189 ( 2.149 -0.150 -3.724) 4.302 2.267 ( -7.821 -1.294 2.441) 8.294 2.372 ( -5.136 -0.448 -2.452) 5.709 2.659 ( 3.688 0.074 1.732) 4.075 2.740 ( 5.589 -0.522 -1.753) 5.881 2.870 ( 0.018 -0.725 0.100) 0.732 2.904 ( -0.684 0.032 -1.775) 1.903 3.988 ( 1.523 0.412 -0.580) 1.681 4.041 ( 1.363 0.250 -2.776) 3.102 4.549 ( 0.185 0.338 4.143) 4.160 4.726 ( -0.012 0.381 -3.594) 3.614 4.778 ( 1.136 -0.017 8.970) 9.042 5.084 ( 0.811 -0.098 -5.962) 6.018 5.703 ( 0.618 -0.075 7.058) 7.085 5.996 ( 0.245 -0.099 -7.017) 7.021 8.273 ( 0.305 0.051 2.887) 2.904 8.402 ( 0.274 0.526 -3.245) 3.299 ======================= Grid point 211 (68/105) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.807 ( 0.000 0.000 0.424) 0.424 0.834 ( 0.000 -0.000 -0.920) 0.920 0.972 ( 0.000 0.000 4.564) 4.564 1.045 ( 0.000 -0.000 -0.082) 0.082 1.208 ( 0.000 -0.000 11.176) 11.176 1.378 ( 0.000 -0.000 1.712) 1.712 1.548 ( 0.000 -0.000 -1.715) 1.715 1.613 ( 0.000 -0.000 -2.081) 2.081 1.738 ( 0.000 0.000 -4.466) 4.466 1.800 ( 0.000 -0.000 -6.794) 6.794 1.879 ( 0.000 0.000 1.753) 1.753 1.992 ( 0.000 -0.000 -3.378) 3.378 2.074 ( -0.000 -0.000 1.854) 1.854 2.143 ( 0.000 0.000 -0.379) 0.379 2.273 ( 0.000 -0.000 -1.603) 1.603 2.282 ( -0.000 -0.000 -4.435) 4.435 2.694 ( 0.000 -0.000 2.776) 2.776 2.797 ( 0.000 -0.000 -1.691) 1.691 2.874 ( 0.000 -0.000 -0.090) 0.090 2.895 ( 0.000 -0.000 -1.713) 1.713 4.002 ( 0.000 -0.000 -0.732) 0.732 4.054 ( 0.000 -0.000 -2.843) 2.843 4.549 ( 0.000 -0.000 4.059) 4.059 4.724 ( 0.000 -0.000 -3.520) 3.520 4.789 ( 0.000 -0.000 8.782) 8.782 5.093 ( 0.000 -0.000 -5.982) 5.982 5.709 ( 0.000 -0.000 6.965) 6.965 5.999 ( 0.000 -0.000 -6.935) 6.935 8.276 ( 0.000 -0.000 2.746) 2.746 8.402 ( 0.000 -0.000 -3.280) 3.280 ======================= Grid point 217 (69/105) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.735 ( 2.407 0.000 1.138) 2.663 0.741 ( 4.190 0.000 0.564) 4.228 1.074 ( 5.572 0.000 10.462) 11.853 1.265 ( -7.656 -0.000 2.691) 8.115 1.313 ( -3.360 -0.000 10.029) 10.577 1.402 ( -0.937 -0.000 -0.853) 1.267 1.505 ( 1.119 0.000 -2.660) 2.886 1.534 ( 6.921 0.000 -0.093) 6.922 1.569 ( 6.221 0.000 -1.561) 6.414 1.749 ( -0.633 -0.000 -1.275) 1.423 1.755 ( -3.577 -0.000 -0.127) 3.580 1.998 ( -2.506 -0.000 -10.944) 11.227 2.096 ( -0.990 -0.000 -1.640) 1.916 2.137 ( 0.893 0.000 -2.431) 2.589 2.399 ( -5.876 -0.000 2.028) 6.216 2.452 ( -2.501 -0.000 0.769) 2.617 2.555 ( 5.236 0.000 -1.331) 5.402 2.585 ( 8.702 0.000 -1.815) 8.889 2.847 ( 1.006 0.000 0.790) 1.279 2.914 ( -0.324 -0.000 -2.676) 2.696 3.964 ( 1.756 0.000 -0.108) 1.759 4.017 ( 1.625 0.000 -2.407) 2.904 4.550 ( 0.316 0.000 4.439) 4.450 4.733 ( 0.035 0.000 -3.688) 3.689 4.748 ( 1.802 0.000 9.507) 9.676 5.062 ( 1.132 0.000 -5.929) 6.036 5.686 ( 0.939 0.000 7.292) 7.352 5.988 ( 0.381 0.000 -7.221) 7.231 8.267 ( 0.385 0.000 3.505) 3.526 8.407 ( 0.232 0.000 -3.178) 3.187 ======================= Grid point 218 (70/105) ======================= q-point: ( 0.25 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.781 ( 1.983 -0.304 0.871) 2.187 0.799 ( 1.758 -0.488 -0.020) 1.825 1.073 ( -9.696 -0.025 4.672) 10.763 1.162 ( 2.962 5.579 4.741) 7.898 1.218 ( -3.791 -0.639 6.548) 7.593 1.376 ( -1.933 -1.700 2.734) 3.755 1.526 ( 1.501 -0.062 -3.595) 3.896 1.613 ( 0.037 -0.207 1.665) 1.679 1.690 ( 3.893 -0.193 -3.729) 5.395 1.780 ( 4.361 -0.471 0.024) 4.386 1.807 ( 7.614 1.248 -1.868) 7.938 1.937 ( -3.649 -1.682 -10.407) 11.156 2.093 ( 1.523 0.885 1.326) 2.205 2.182 ( 3.224 -0.395 -2.712) 4.231 2.253 ( -8.829 -0.363 2.202) 9.106 2.368 ( -4.885 -0.093 -3.208) 5.845 2.658 ( 3.868 -0.109 1.539) 4.164 2.732 ( 5.845 -0.291 -1.922) 6.160 2.862 ( 0.505 -0.198 0.234) 0.591 2.905 ( -0.562 0.035 -2.029) 2.106 3.994 ( 1.253 0.194 -0.509) 1.367 4.045 ( 1.174 0.108 -2.596) 2.851 4.553 ( -0.015 0.127 4.245) 4.247 4.731 ( -0.246 0.144 -3.557) 3.568 4.778 ( 1.206 0.011 8.946) 9.027 5.082 ( 0.846 -0.059 -5.850) 5.911 5.702 ( 0.666 -0.033 7.045) 7.076 5.995 ( 0.308 -0.040 -7.013) 7.020 8.273 ( 0.266 0.024 3.135) 3.146 8.408 ( -0.053 0.215 -3.266) 3.273 ======================= Grid point 219 (71/105) ======================= q-point: ( 0.38 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.801 ( -0.453 -0.618 0.743) 1.067 0.824 ( 0.086 -0.907 -0.146) 0.922 0.927 ( -5.834 -2.914 5.041) 8.243 1.073 ( -4.002 1.550 0.041) 4.292 1.246 ( 3.400 3.774 8.347) 9.771 1.365 ( -0.123 -1.594 2.071) 2.616 1.551 ( 0.595 0.343 -1.163) 1.351 1.610 ( 0.351 -0.245 -0.802) 0.909 1.727 ( 0.583 -0.948 -5.623) 5.733 1.810 ( -3.794 0.786 -6.173) 7.288 1.879 ( 2.687 0.032 1.711) 3.186 1.988 ( 4.434 -0.415 -3.189) 5.478 2.068 ( -7.067 -0.519 2.030) 7.371 2.152 ( 3.773 0.729 -1.150) 4.011 2.273 ( 4.111 -0.003 -1.632) 4.423 2.282 ( -2.457 0.019 -4.195) 4.862 2.692 ( -0.321 -0.130 2.801) 2.822 2.796 ( 0.365 -0.093 -1.863) 1.901 2.875 ( 0.852 0.082 -0.155) 0.870 2.897 ( -0.058 0.146 -1.530) 1.538 4.003 ( -0.306 0.062 -0.757) 0.819 4.054 ( -0.189 0.014 -2.828) 2.835 4.548 ( -0.349 -0.037 4.067) 4.083 4.724 ( -0.379 -0.034 -3.545) 3.565 4.790 ( 0.021 0.049 8.759) 8.760 5.092 ( 0.063 -0.045 -5.943) 5.944 5.709 ( 0.063 -0.005 6.967) 6.967 5.999 ( 0.091 0.002 -6.937) 6.937 8.276 ( -0.042 -0.001 2.748) 2.748 8.402 ( -0.475 0.001 -3.282) 3.316 ======================= Grid point 220 (72/105) ======================= q-point: (-0.50 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.784 ( -2.611 -2.648 1.720) 4.097 0.804 ( -1.973 0.319 1.222) 2.343 0.908 ( -1.288 -5.005 2.814) 5.885 1.038 ( 0.514 -2.725 1.559) 3.181 1.259 ( 1.553 2.567 5.386) 6.165 1.398 ( 1.503 -0.916 1.332) 2.207 1.539 ( -0.929 0.792 0.795) 1.457 1.610 ( -2.619 -0.024 -2.511) 3.628 1.719 ( -4.434 -1.516 -2.515) 5.318 1.747 ( 0.323 0.840 -4.539) 4.628 1.825 ( -4.022 1.869 1.062) 4.561 1.976 ( -1.129 -1.536 -2.686) 3.294 2.082 ( 2.161 1.779 -2.562) 3.795 2.183 ( -1.231 -0.767 -5.093) 5.295 2.295 ( 6.765 1.840 2.302) 7.379 2.382 ( 5.847 0.719 -1.820) 6.165 2.654 ( -3.871 -0.568 2.416) 4.599 2.748 ( -5.116 0.380 -1.627) 5.382 2.886 ( 0.598 0.977 -0.133) 1.154 2.904 ( 0.810 0.042 -1.301) 1.533 3.982 ( -1.925 -0.339 -0.728) 2.085 4.037 ( -1.632 -0.230 -3.004) 3.427 4.542 ( -0.453 -0.381 4.010) 4.054 4.719 ( -0.325 -0.434 -3.682) 3.722 4.779 ( -1.048 0.080 8.953) 9.014 5.085 ( -0.755 0.039 -6.049) 6.096 5.704 ( -0.551 0.068 7.082) 7.104 5.998 ( -0.156 0.102 -7.025) 7.027 8.272 ( -0.344 -0.040 2.540) 2.563 8.392 ( -0.759 -0.539 -3.215) 3.347 ======================= Grid point 221 (73/105) ======================= q-point: (-0.38 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.744 ( -3.666 -1.719 2.434) 4.724 0.758 ( -2.047 1.182 1.327) 2.711 0.910 ( -3.071 -4.608 6.486) 8.529 1.139 ( 4.569 -6.726 1.619) 8.291 1.279 ( 0.800 -0.871 1.851) 2.196 1.396 ( -3.936 -2.443 -3.385) 5.737 1.474 ( -7.836 -1.324 2.243) 8.257 1.531 ( -0.334 1.620 3.381) 3.764 1.647 ( -0.499 3.115 -0.769) 3.247 1.769 ( 1.978 -0.122 -2.236) 2.988 1.820 ( 3.450 2.153 -1.476) 4.326 1.968 ( -0.763 -1.360 -9.427) 9.555 2.067 ( -0.884 0.969 1.056) 1.684 2.191 ( 1.168 0.797 -3.173) 3.474 2.404 ( 3.882 1.180 2.249) 4.639 2.473 ( 4.035 1.056 0.201) 4.176 2.575 ( -3.512 0.178 -0.779) 3.602 2.607 ( -7.882 1.023 -1.192) 8.037 2.880 ( -0.088 1.558 0.287) 1.587 2.918 ( 0.557 0.183 -1.518) 1.627 3.943 ( -2.426 -0.946 -0.429) 2.639 4.003 ( -2.105 -0.630 -3.018) 3.733 4.538 ( -0.394 -0.566 4.086) 4.143 4.718 ( -0.250 -0.732 -3.874) 3.951 4.752 ( -1.534 0.212 9.398) 9.525 5.066 ( -1.119 0.119 -6.101) 6.204 5.689 ( -0.860 0.150 7.332) 7.384 5.992 ( -0.299 0.196 -7.231) 7.240 8.265 ( -0.442 -0.087 2.628) 2.666 8.385 ( -0.705 -1.080 -3.112) 3.369 ======================= Grid point 222 (74/105) ======================= q-point: (-0.25 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.666 ( -4.600 0.924 2.585) 5.357 0.715 ( -1.243 1.339 0.816) 2.001 0.887 ( -2.759 -4.774 12.638) 13.788 1.240 ( -5.037 -4.360 0.349) 6.671 1.263 ( -1.588 -2.776 -0.105) 3.200 1.306 ( -2.212 -3.762 -1.167) 4.518 1.442 ( 1.121 -2.843 1.638) 3.468 1.526 ( 0.750 2.070 4.798) 5.279 1.643 ( 2.377 4.330 -3.507) 6.058 1.815 ( 3.387 0.545 1.811) 3.879 1.896 ( 6.341 1.221 -2.434) 6.901 1.985 ( 0.242 -3.376 -10.415) 10.951 2.058 ( -0.042 -0.598 1.965) 2.054 2.189 ( -0.876 0.926 -3.047) 3.303 2.346 ( -6.968 0.669 1.714) 7.206 2.416 ( -7.608 3.013 -1.492) 8.318 2.538 ( 3.506 0.911 1.022) 3.764 2.601 ( 3.170 1.539 -1.808) 3.961 2.855 ( -0.812 2.052 0.878) 2.375 2.918 ( -0.244 0.304 -2.119) 2.154 3.915 ( -1.478 -1.438 -0.035) 2.063 3.976 ( -1.328 -0.967 -2.814) 3.258 4.536 ( -0.263 -0.487 4.238) 4.274 4.720 ( -0.482 -0.395 0.409) 0.745 4.723 ( -0.873 0.041 5.554) 5.622 5.045 ( -0.798 0.127 -6.167) 6.220 5.672 ( -0.646 0.196 7.590) 7.620 5.985 ( -0.237 0.229 -7.444) 7.451 8.258 ( -0.289 -0.135 2.992) 3.009 8.384 ( -0.379 -1.278 -3.038) 3.317 ======================= Grid point 223 (75/105) ======================= q-point: (-0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.598 ( -0.000 1.694 4.706) 5.002 0.692 ( -0.000 0.994 -0.174) 1.009 0.902 ( 0.000 -4.889 15.586) 16.335 1.199 ( 0.000 -2.880 -0.566) 2.936 1.243 ( 0.000 -1.523 -2.255) 2.721 1.342 ( 0.000 -2.451 5.102) 5.660 1.482 ( 0.000 -2.820 -0.946) 2.974 1.513 ( -0.000 2.422 4.901) 5.467 1.632 ( -0.000 3.949 -4.655) 6.104 1.872 ( 0.000 -0.613 3.746) 3.796 2.000 ( 0.000 -0.114 -2.394) 2.397 2.012 ( 0.000 -3.286 -8.803) 9.396 2.073 ( 0.000 -2.952 -1.416) 3.274 2.154 ( 0.000 -0.046 -1.565) 1.566 2.233 ( -0.000 2.050 1.549) 2.570 2.305 ( -0.000 4.718 -3.437) 5.837 2.567 ( -0.000 0.665 1.191) 1.364 2.623 ( -0.000 1.437 -1.500) 2.077 2.827 ( -0.000 1.925 1.389) 2.374 2.911 ( -0.000 0.269 -2.704) 2.717 3.913 ( 0.000 -1.306 0.212) 1.323 3.971 ( 0.000 -0.873 -2.506) 2.654 4.537 ( 0.000 -0.340 4.400) 4.413 4.706 ( -0.000 0.370 10.318) 10.324 4.725 ( 0.000 -0.545 -3.978) 4.015 5.036 ( -0.000 0.093 -6.223) 6.224 5.664 ( -0.000 0.171 7.698) 7.700 5.981 ( -0.000 0.187 -7.534) 7.537 8.257 ( 0.000 -0.132 3.422) 3.424 8.391 ( 0.000 -1.034 -3.025) 3.197 ======================= Grid point 226 (76/105) ======================= q-point: ( 0.25 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.793 ( -1.594 -0.000 1.411) 2.129 0.814 ( 0.286 0.000 0.488) 0.566 0.902 ( -6.250 -0.000 5.158) 8.104 1.086 ( -6.003 -0.000 -0.110) 6.004 1.300 ( 5.197 0.000 4.845) 7.105 1.334 ( -1.577 -0.000 3.571) 3.904 1.555 ( 0.902 0.000 -0.695) 1.139 1.608 ( 0.838 0.000 0.629) 1.048 1.717 ( -0.227 -0.000 -6.623) 6.627 1.818 ( -4.226 -0.000 -5.614) 7.027 1.880 ( 3.224 0.000 1.446) 3.533 1.983 ( 6.159 0.000 -2.931) 6.821 2.063 ( -8.534 -0.000 2.056) 8.778 2.159 ( 4.049 0.000 -1.848) 4.451 2.273 ( 5.709 0.000 -1.650) 5.942 2.283 ( -3.251 -0.000 -3.932) 5.102 2.691 ( -0.435 -0.000 2.826) 2.859 2.795 ( 0.552 0.000 -2.028) 2.102 2.876 ( 1.120 0.000 -0.206) 1.138 2.899 ( -0.038 -0.000 -1.370) 1.371 4.003 ( -0.434 -0.000 -0.783) 0.895 4.055 ( -0.267 -0.000 -2.813) 2.825 4.548 ( -0.493 -0.000 4.075) 4.105 4.723 ( -0.538 -0.000 -3.569) 3.609 4.790 ( 0.029 0.000 8.736) 8.736 5.092 ( 0.091 0.000 -5.905) 5.905 5.709 ( 0.089 0.000 6.970) 6.970 5.999 ( 0.129 0.000 -6.939) 6.940 8.276 ( -0.060 -0.000 2.750) 2.751 8.402 ( -0.671 -0.000 -3.284) 3.352 ======================= Grid point 227 (77/105) ======================= q-point: (-0.62 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.729 ( -3.968 -2.316 4.470) 6.410 0.812 ( -0.608 0.408 0.622) 0.961 0.856 ( -0.787 -1.507 2.059) 2.670 1.001 ( -2.812 -1.252 -0.750) 3.168 1.301 ( -0.389 1.931 2.771) 3.400 1.375 ( 0.945 -1.337 2.358) 2.871 1.555 ( -0.441 0.774 3.099) 3.225 1.614 ( -2.347 0.453 -2.572) 3.511 1.680 ( -3.044 -1.864 -3.379) 4.915 1.769 ( -0.203 0.843 -6.227) 6.287 1.858 ( -5.332 1.722 2.402) 6.096 1.941 ( 0.665 -1.875 0.723) 2.117 2.116 ( 3.804 1.737 -3.767) 5.629 2.165 ( -1.962 -1.157 -6.805) 7.176 2.321 ( 6.440 0.872 1.831) 6.751 2.393 ( 6.693 0.374 -1.725) 6.922 2.644 ( -4.412 -0.375 3.212) 5.471 2.752 ( -4.733 0.131 -1.685) 5.025 2.899 ( 1.094 0.522 -0.347) 1.261 2.904 ( 0.779 -0.031 -0.789) 1.110 3.978 ( -2.224 -0.119 -0.864) 2.389 4.034 ( -1.823 -0.090 -3.146) 3.637 4.537 ( -0.632 -0.170 3.923) 3.977 4.713 ( -0.569 -0.196 -3.756) 3.804 4.780 ( -0.994 0.051 8.896) 8.952 5.085 ( -0.710 -0.001 -6.062) 6.103 5.705 ( -0.504 0.026 7.103) 7.121 5.999 ( -0.094 0.043 -7.033) 7.034 8.271 ( -0.355 -0.012 2.296) 2.323 8.385 ( -1.120 -0.228 -3.193) 3.391 ======================= Grid point 228 (78/105) ======================= q-point: (-0.50 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.699 ( -2.037 -2.571 4.485) 5.557 0.781 ( -1.483 1.526 1.049) 2.373 0.859 ( -1.263 -1.978 1.496) 2.784 1.022 ( 1.876 -6.033 0.541) 6.341 1.278 ( -1.418 0.813 0.439) 1.692 1.349 ( -4.584 -2.767 -1.877) 5.674 1.462 ( -9.148 -0.235 3.077) 9.654 1.556 ( -0.100 1.248 3.621) 3.831 1.674 ( 1.534 -0.008 0.090) 1.536 1.772 ( 1.224 0.652 -6.049) 6.206 1.848 ( 3.645 1.161 -0.595) 3.871 1.945 ( -1.581 -1.224 -5.865) 6.197 2.097 ( -0.858 1.959 -0.437) 2.183 2.194 ( 1.456 -0.238 -3.311) 3.624 2.431 ( 4.261 1.681 1.859) 4.943 2.496 ( 3.280 1.599 0.290) 3.660 2.563 ( -1.903 -1.478 0.143) 2.414 2.625 ( -7.514 0.863 -1.268) 7.669 2.905 ( 0.319 1.144 0.039) 1.188 2.921 ( 0.677 0.151 -0.493) 0.851 3.929 ( -2.936 -0.642 -0.694) 3.084 3.993 ( -2.448 -0.434 -3.430) 4.236 4.529 ( -0.416 -0.409 3.830) 3.874 4.707 ( -0.404 -0.561 -3.981) 4.041 4.755 ( -1.385 0.174 9.245) 9.350 5.067 ( -1.093 0.053 -6.166) 6.262 5.691 ( -0.808 0.100 7.369) 7.414 5.995 ( -0.243 0.139 -7.244) 7.249 8.264 ( -0.445 -0.022 2.003) 2.052 8.368 ( -1.085 -0.810 -3.045) 3.333 ======================= Grid point 229 (79/105) ======================= q-point: (-0.38 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.670 ( -2.643 -0.309 2.832) 3.886 0.742 ( -0.898 1.791 0.747) 2.138 0.836 ( -1.946 -1.118 7.195) 7.537 1.132 ( 1.074 -7.366 0.213) 7.447 1.223 ( -3.793 -2.278 -0.648) 4.472 1.246 ( -6.250 -2.754 -2.408) 7.242 1.395 ( 0.393 -2.585 3.209) 4.139 1.553 ( 0.642 1.215 4.095) 4.319 1.707 ( 2.411 2.855 -3.065) 4.834 1.809 ( 2.474 -1.116 -1.255) 2.990 1.914 ( 0.648 -0.287 -6.552) 6.590 1.934 ( 2.748 -1.141 -4.396) 5.308 2.074 ( 0.068 2.073 3.842) 4.367 2.193 ( -2.122 -0.311 -2.339) 3.174 2.366 ( -5.694 1.523 1.743) 6.147 2.466 ( -5.673 2.547 -1.989) 6.529 2.557 ( 3.736 1.117 1.457) 4.163 2.623 ( 3.590 0.925 -1.666) 4.064 2.891 ( -0.382 1.903 0.439) 1.990 2.924 ( -0.135 0.314 -0.795) 0.865 3.889 ( -1.936 -1.427 -0.367) 2.433 3.958 ( -1.632 -0.955 -3.466) 3.949 4.528 ( -0.179 -0.472 3.846) 3.879 4.707 ( -0.199 -0.798 -4.081) 4.163 4.729 ( -1.037 0.375 9.624) 9.687 5.047 ( -0.808 0.100 -6.206) 6.259 5.676 ( -0.612 0.182 7.627) 7.653 5.989 ( -0.208 0.229 -7.455) 7.461 8.256 ( -0.301 -0.052 2.074) 2.096 8.361 ( -0.595 -1.378 -2.948) 3.308 ======================= Grid point 230 (80/105) ======================= q-point: (-0.25 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.628 ( -0.000 1.558 2.694) 3.113 0.717 ( -0.000 1.820 -0.658) 1.936 0.831 ( 0.000 -2.580 13.152) 13.402 1.141 ( 0.000 -3.524 0.561) 3.568 1.204 ( 0.000 -2.793 -1.535) 3.187 1.267 ( 0.000 -6.019 -1.213) 6.140 1.431 ( 0.000 -3.103 1.379) 3.395 1.550 ( -0.000 1.484 4.860) 5.082 1.702 ( -0.000 3.888 -5.257) 6.538 1.856 ( 0.000 -1.160 3.892) 4.061 1.934 ( 0.000 -5.146 -11.346) 12.458 2.002 ( -0.000 0.345 -3.142) 3.161 2.059 ( -0.000 1.240 3.688) 3.891 2.147 ( 0.000 -0.636 -0.060) 0.638 2.278 ( -0.000 2.853 1.255) 3.117 2.383 ( -0.000 4.079 -3.326) 5.263 2.585 ( -0.000 1.291 1.461) 1.950 2.650 ( -0.000 1.481 -1.665) 2.228 2.866 ( -0.000 2.398 0.758) 2.515 2.917 ( -0.000 0.407 -1.430) 1.487 3.885 ( 0.000 -1.838 -0.101) 1.841 3.952 ( 0.000 -1.231 -3.191) 3.420 4.530 ( 0.000 -0.457 4.009) 4.035 4.712 ( 0.000 -0.840 -4.114) 4.199 4.714 ( -0.000 0.502 9.979) 9.992 5.038 ( -0.000 0.114 -6.225) 6.226 5.668 ( -0.000 0.224 7.723) 7.726 5.985 ( -0.000 0.264 -7.540) 7.545 8.254 ( 0.000 -0.117 2.495) 2.498 8.368 ( 0.000 -1.555 -2.953) 3.338 ======================= Grid point 235 (81/105) ======================= q-point: (-0.62 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.677 ( -0.667 -0.000 3.666) 3.726 0.803 ( -0.948 -0.000 -0.770) 1.222 0.834 ( -0.463 -0.000 2.584) 2.625 0.965 ( 0.002 0.000 0.123) 0.123 1.300 ( -0.640 -0.000 -1.603) 1.726 1.311 ( -6.238 -0.000 0.508) 6.258 1.461 ( -10.084 -0.000 3.070) 10.541 1.568 ( -0.047 -0.000 3.811) 3.811 1.669 ( 2.558 0.000 0.313) 2.577 1.780 ( 0.606 0.000 -8.048) 8.071 1.859 ( 3.405 0.000 0.203) 3.411 1.933 ( -1.445 -0.000 -4.242) 4.482 2.117 ( -0.918 -0.000 -1.356) 1.638 2.190 ( 1.739 0.000 -3.302) 3.732 2.448 ( 4.927 0.000 1.525) 5.157 2.523 ( 6.272 0.000 -1.765) 6.516 2.535 ( -5.237 -0.000 2.813) 5.945 2.632 ( -7.193 -0.000 -1.372) 7.323 2.915 ( 0.470 0.000 -0.029) 0.471 2.922 ( 0.700 0.000 -0.021) 0.700 3.923 ( -3.156 -0.000 -0.812) 3.259 3.990 ( -2.591 -0.000 -3.594) 4.430 4.526 ( -0.416 -0.000 3.721) 3.744 4.702 ( -0.470 -0.000 -4.019) 4.047 4.757 ( -1.332 -0.000 9.166) 9.262 5.068 ( -1.078 -0.000 -6.180) 6.273 5.692 ( -0.787 -0.000 7.387) 7.429 5.997 ( -0.220 -0.000 -7.250) 7.254 8.264 ( -0.430 -0.000 1.742) 1.794 8.360 ( -1.261 -0.000 -3.011) 3.265 ======================= Grid point 237 (82/105) ======================= q-point: (-0.50 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.666 ( -1.110 -0.020 1.944) 2.238 0.772 ( -1.340 1.198 -1.609) 2.412 0.838 ( 0.526 0.957 3.613) 3.774 1.016 ( 2.878 -5.034 1.392) 5.963 1.193 ( -5.267 -0.939 -0.157) 5.352 1.217 ( -8.153 -0.798 -1.760) 8.379 1.360 ( -0.183 -1.177 3.241) 3.453 1.569 ( 0.305 0.593 4.096) 4.150 1.733 ( 3.479 0.344 -0.687) 3.563 1.794 ( 0.981 -0.403 -7.488) 7.563 1.891 ( -2.915 -0.833 -5.732) 6.485 1.942 ( 4.990 0.459 -1.433) 5.211 2.108 ( 0.239 1.395 3.348) 3.635 2.185 ( -2.543 -0.369 -1.904) 3.198 2.388 ( -5.264 0.787 1.711) 5.590 2.497 ( -4.945 0.944 -1.786) 5.342 2.572 ( 4.080 0.501 1.406) 4.345 2.632 ( 4.074 0.222 -1.471) 4.337 2.915 ( -0.152 0.814 0.286) 0.876 2.927 ( -0.065 0.084 0.252) 0.274 3.871 ( -2.270 -0.589 -0.612) 2.424 3.946 ( -1.851 -0.392 -3.920) 4.353 4.522 ( -0.107 -0.190 3.550) 3.557 4.696 ( -0.223 -0.353 -4.172) 4.193 4.733 ( -0.951 0.156 9.429) 9.478 5.048 ( -0.806 0.034 -6.224) 6.276 5.678 ( -0.591 0.071 7.660) 7.684 5.992 ( -0.188 0.094 -7.466) 7.469 8.256 ( -0.280 0.024 1.407) 1.435 8.342 ( -0.782 -0.622 -2.851) 3.021 ======================= Grid point 238 (83/105) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.646 ( -0.000 0.634 1.507) 1.635 0.746 ( -0.000 1.283 -2.121) 2.479 0.828 ( -0.000 2.130 7.469) 7.767 1.092 ( 0.000 -1.910 1.635) 2.514 1.150 ( 0.000 -7.166 -0.714) 7.202 1.157 ( 0.000 -2.448 -0.702) 2.546 1.382 ( 0.000 -2.339 0.976) 2.535 1.568 ( -0.000 0.721 4.177) 4.239 1.757 ( -0.000 2.331 -6.046) 6.479 1.837 ( 0.000 -0.907 4.390) 4.483 1.855 ( 0.000 -3.656 -11.661) 12.220 2.010 ( -0.000 0.448 -3.903) 3.929 2.095 ( -0.000 2.288 4.536) 5.081 2.136 ( 0.000 -0.563 1.174) 1.302 2.320 ( -0.000 1.894 0.916) 2.104 2.437 ( -0.000 2.155 -2.571) 3.355 2.607 ( -0.000 1.089 1.435) 1.801 2.669 ( -0.000 0.755 -1.592) 1.762 2.901 ( -0.000 1.584 0.418) 1.639 2.924 ( -0.000 0.278 -0.026) 0.279 3.856 ( 0.000 -1.300 -0.425) 1.368 3.933 ( 0.000 -0.864 -3.868) 3.963 4.523 ( 0.000 -0.304 3.585) 3.598 4.699 ( 0.000 -0.647 -4.203) 4.253 4.722 ( -0.000 0.342 9.636) 9.642 5.040 ( -0.000 0.068 -6.230) 6.230 5.671 ( -0.000 0.147 7.762) 7.763 5.989 ( -0.000 0.186 -7.553) 7.555 8.253 ( -0.000 0.020 1.547) 1.547 8.343 ( 0.000 -1.217 -2.832) 3.082 ======================= Grid point 246 (84/105) ======================= q-point: ( 0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.652 ( -0.000 0.000 1.191) 1.191 0.757 ( -0.000 0.000 -2.942) 2.942 0.865 ( -0.000 0.000 2.708) 2.708 1.069 ( -0.000 0.000 2.141) 2.141 1.077 ( -0.000 0.000 1.922) 1.922 1.133 ( -0.000 0.000 -0.193) 0.193 1.361 ( -0.000 0.000 0.392) 0.392 1.575 ( -0.000 0.000 4.226) 4.226 1.777 ( -0.000 0.000 -6.711) 6.711 1.822 ( -0.000 0.000 -11.613) 11.613 1.829 ( -0.000 0.000 4.665) 4.665 2.014 ( -0.000 0.000 -4.203) 4.203 2.118 ( -0.000 0.000 4.342) 4.342 2.130 ( -0.000 0.000 1.681) 1.681 2.337 ( -0.000 0.000 0.793) 0.793 2.455 ( -0.000 0.000 -2.202) 2.202 2.617 ( -0.000 0.000 1.346) 1.346 2.676 ( -0.000 0.000 -1.498) 1.498 2.916 ( -0.000 0.000 0.339) 0.339 2.926 ( -0.000 0.000 0.605) 0.605 3.845 ( -0.000 0.000 -0.561) 0.561 3.926 ( -0.000 0.000 -4.147) 4.147 4.520 ( -0.000 0.000 3.399) 3.399 4.693 ( -0.000 0.000 -4.227) 4.227 4.725 ( -0.000 0.000 9.493) 9.493 5.040 ( -0.000 0.000 -6.233) 6.233 5.672 ( -0.000 0.000 7.781) 7.781 5.990 ( -0.000 0.000 -7.560) 7.560 8.254 ( -0.000 0.000 1.139) 1.139 8.332 ( -0.000 0.000 -2.760) 2.760 ======================= Grid point 276 (85/105) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.661 ( 0.000 0.000 -2.357) 2.357 0.661 ( 0.000 0.000 2.357) 2.357 1.220 ( 0.000 0.000 -0.611) 0.611 1.220 ( 0.000 0.000 0.611) 0.611 1.241 ( 0.000 0.000 -12.684) 12.684 1.241 ( 0.000 0.000 12.684) 12.684 1.522 ( 0.000 0.000 -2.426) 2.426 1.522 ( 0.000 0.000 2.426) 2.426 1.774 ( 0.000 0.000 -16.504) 16.504 1.774 ( 0.000 0.000 16.504) 16.504 1.949 ( 0.000 0.000 -3.200) 3.200 1.949 ( 0.000 0.000 3.200) 3.200 2.101 ( 0.000 0.000 -1.162) 1.162 2.101 ( 0.000 0.000 1.162) 1.162 2.237 ( 0.000 0.000 -0.561) 0.561 2.237 ( 0.000 0.000 0.561) 0.561 2.584 ( 0.000 0.000 -1.194) 1.194 2.584 ( 0.000 0.000 1.194) 1.194 2.851 ( 0.000 0.000 -2.516) 2.516 2.851 ( 0.000 0.000 2.516) 2.516 3.942 ( 0.000 0.000 -1.402) 1.402 3.942 ( 0.000 0.000 1.402) 1.402 4.638 ( 0.000 0.000 -4.991) 4.991 4.638 ( 0.000 0.000 4.991) 4.991 4.892 ( 0.000 0.000 -8.299) 8.299 4.892 ( 0.000 0.000 8.299) 8.299 5.822 ( 0.000 0.000 -8.065) 8.065 5.822 ( 0.000 0.000 8.065) 8.065 8.333 ( 0.000 0.000 -3.630) 3.630 8.333 ( 0.000 0.000 3.630) 3.630 ======================= Grid point 278 (86/105) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.692 ( 2.674 -0.460 -1.282) 3.001 0.692 ( 2.674 -0.460 1.282) 3.001 1.225 ( 1.431 2.759 -10.283) 10.743 1.225 ( 1.431 2.759 10.283) 10.743 1.291 ( 5.238 1.884 -2.103) 5.950 1.291 ( 5.238 1.884 2.103) 5.950 1.514 ( -1.351 -1.493 -2.422) 3.150 1.514 ( -1.351 -1.493 2.422) 3.150 1.748 ( -2.295 1.105 -14.995) 15.210 1.748 ( -2.295 1.105 14.995) 15.210 1.849 ( -6.381 -0.691 -2.084) 6.748 1.849 ( -6.381 -0.691 2.084) 6.748 2.101 ( -0.223 -0.791 -1.930) 2.098 2.101 ( -0.223 -0.791 1.930) 2.098 2.369 ( 9.823 -0.296 -0.638) 9.848 2.369 ( 9.823 -0.296 0.638) 9.848 2.546 ( -3.988 -0.737 -1.285) 4.254 2.546 ( -3.988 -0.737 1.285) 4.254 2.863 ( 0.707 -0.576 -2.163) 2.347 2.863 ( 0.707 -0.576 2.163) 2.347 3.949 ( 1.064 0.617 -1.434) 1.889 3.949 ( 1.064 0.617 1.434) 1.889 4.640 ( 0.252 0.311 -4.946) 4.962 4.640 ( 0.252 0.311 4.946) 4.962 4.901 ( 0.947 -0.068 -8.179) 8.233 4.901 ( 0.947 -0.068 8.179) 8.233 5.826 ( 0.452 -0.092 -7.962) 7.976 5.826 ( 0.452 -0.092 7.962) 7.976 8.333 ( 0.197 0.387 -3.581) 3.607 8.333 ( 0.197 0.387 3.581) 3.607 ======================= Grid point 280 (87/105) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.753 ( 2.809 -0.712 -0.158) 2.903 0.753 ( 2.809 -0.712 0.158) 2.903 1.198 ( -0.780 7.042 -6.868) 9.867 1.198 ( -0.780 7.042 6.868) 9.867 1.349 ( 0.789 -0.337 -1.658) 1.867 1.349 ( 0.789 -0.337 1.658) 1.867 1.533 ( 3.145 -0.015 -2.026) 3.740 1.533 ( 3.145 -0.015 2.026) 3.740 1.705 ( -0.682 -0.841 -10.573) 10.629 1.705 ( -0.682 -0.841 10.573) 10.629 1.776 ( -2.173 -0.980 -3.448) 4.192 1.776 ( -2.173 -0.980 3.448) 4.192 2.109 ( 0.290 -0.945 -2.615) 2.796 2.109 ( 0.290 -0.945 2.615) 2.796 2.440 ( -5.646 -0.221 -1.962) 5.981 2.440 ( -5.646 -0.221 1.962) 5.981 2.565 ( 7.982 -0.951 -1.052) 8.107 2.565 ( 7.982 -0.951 1.052) 8.107 2.877 ( 0.106 -0.703 -1.446) 1.611 2.877 ( 0.106 -0.703 1.446) 1.611 3.971 ( 1.758 0.733 -1.460) 2.399 3.971 ( 1.758 0.733 1.460) 2.399 4.641 ( 0.241 0.525 -4.839) 4.873 4.641 ( 0.241 0.525 4.839) 4.873 4.925 ( 1.297 -0.068 -7.934) 8.040 4.925 ( 1.297 -0.068 7.934) 8.040 5.838 ( 0.621 -0.130 -7.722) 7.748 5.838 ( 0.621 -0.130 7.722) 7.748 8.334 ( 0.306 0.541 -3.451) 3.506 8.334 ( 0.306 0.541 3.451) 3.506 ======================= Grid point 282 (88/105) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.802 ( 1.588 -0.415 -0.477) 1.709 0.802 ( 1.588 -0.415 0.477) 1.709 1.093 ( -3.107 5.295 -1.498) 6.320 1.093 ( -3.107 5.295 1.498) 6.320 1.365 ( 0.449 -1.184 -4.863) 5.025 1.365 ( 0.449 -1.184 4.863) 5.025 1.568 ( 0.362 0.618 -4.261) 4.321 1.568 ( 0.362 0.618 4.261) 4.321 1.699 ( -0.708 0.818 -3.574) 3.735 1.699 ( -0.708 0.818 3.574) 3.735 1.832 ( 5.768 -2.667 -3.919) 7.466 1.832 ( 5.768 -2.667 3.919) 7.466 2.121 ( 0.547 0.776 -2.905) 3.056 2.121 ( 0.547 0.776 2.905) 3.056 2.321 ( -6.659 -1.121 -2.688) 7.268 2.321 ( -6.659 -1.121 2.688) 7.268 2.700 ( 4.989 -0.415 -2.138) 5.444 2.700 ( 4.989 -0.415 2.138) 5.444 2.879 ( -0.349 -0.405 -0.792) 0.956 2.879 ( -0.349 -0.405 0.792) 0.956 3.998 ( 1.381 0.436 -1.444) 2.045 3.998 ( 1.381 0.436 1.444) 2.045 4.640 ( 0.104 0.423 -4.730) 4.750 4.640 ( 0.104 0.423 4.730) 4.750 4.947 ( 0.882 -0.023 -7.754) 7.804 4.947 ( 0.882 -0.023 7.754) 7.804 5.850 ( 0.423 -0.091 -7.494) 7.506 5.850 ( 0.423 -0.091 7.494) 7.506 8.336 ( 0.237 0.378 -3.304) 3.334 8.336 ( 0.237 0.378 3.304) 3.334 ======================= Grid point 284 (89/105) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.818 ( 0.000 0.000 -0.683) 0.683 0.818 ( 0.000 0.000 0.683) 0.683 1.036 ( 0.000 -0.000 -1.567) 1.567 1.036 ( 0.000 -0.000 1.567) 1.567 1.376 ( -0.000 -0.000 -3.612) 3.612 1.376 ( 0.000 -0.000 3.612) 3.612 1.563 ( 0.000 -0.000 -3.358) 3.358 1.563 ( 0.000 -0.000 3.358) 3.358 1.688 ( 0.000 -0.000 -1.232) 1.232 1.688 ( 0.000 -0.000 1.232) 1.232 1.928 ( 0.000 0.000 -2.938) 2.938 1.928 ( 0.000 0.000 2.938) 2.938 2.114 ( 0.000 -0.000 -2.062) 2.062 2.114 ( 0.000 -0.000 2.062) 2.062 2.250 ( 0.000 0.000 -0.421) 0.421 2.250 ( 0.000 0.000 0.421) 0.421 2.751 ( 0.000 -0.000 -2.753) 2.753 2.751 ( 0.000 -0.000 2.753) 2.753 2.876 ( 0.000 -0.000 -0.376) 0.376 2.876 ( 0.000 -0.000 0.376) 0.376 4.010 ( 0.000 -0.000 -1.432) 1.432 4.010 ( 0.000 -0.000 1.432) 1.432 4.639 ( 0.000 -0.000 -4.685) 4.685 4.639 ( 0.000 -0.000 4.685) 4.685 4.956 ( 0.000 -0.000 -7.697) 7.697 4.956 ( 0.000 -0.000 7.697) 7.697 5.854 ( 0.000 -0.000 -7.403) 7.403 5.854 ( 0.000 -0.000 7.403) 7.403 8.336 ( 0.000 -0.000 -3.239) 3.239 8.336 ( 0.000 -0.000 3.239) 3.239 ======================= Grid point 296 (90/105) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.746 ( 2.903 0.000 -0.086) 2.904 0.746 ( 2.903 0.000 0.086) 2.904 1.281 ( 2.318 0.000 -9.379) 9.661 1.281 ( 2.318 0.000 9.379) 9.661 1.324 ( -4.637 -0.000 -3.152) 5.607 1.324 ( -4.637 -0.000 3.152) 5.607 1.540 ( 5.983 0.000 -1.171) 6.097 1.540 ( 5.983 0.000 1.171) 6.097 1.689 ( -2.441 -0.000 -10.294) 10.580 1.689 ( -2.441 -0.000 10.294) 10.580 1.771 ( -1.929 -0.000 -4.701) 5.081 1.771 ( -1.929 -0.000 4.701) 5.081 2.100 ( 0.769 0.000 -1.217) 1.440 2.100 ( 0.769 0.000 1.217) 1.440 2.439 ( -6.483 -0.000 -1.692) 6.700 2.439 ( -6.483 -0.000 1.692) 6.700 2.556 ( 8.934 0.000 -1.045) 8.995 2.556 ( 8.934 0.000 1.045) 8.995 2.871 ( 0.314 0.000 -1.641) 1.671 2.871 ( 0.314 0.000 1.641) 1.671 3.978 ( 1.559 0.000 -1.400) 2.095 3.978 ( 1.559 0.000 1.400) 2.095 4.646 ( 0.179 0.000 -4.855) 4.859 4.646 ( 0.179 0.000 4.855) 4.859 4.924 ( 1.326 0.000 -7.941) 8.051 4.924 ( 1.326 0.000 7.941) 8.051 5.837 ( 0.645 0.000 -7.717) 7.744 5.837 ( 0.645 0.000 7.717) 7.744 8.339 ( 0.202 0.000 -3.598) 3.604 8.339 ( 0.202 0.000 3.598) 3.604 ======================= Grid point 298 (91/105) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.794 ( 1.842 -0.284 -0.427) 1.912 0.794 ( 1.842 -0.284 0.427) 1.912 1.161 ( -7.863 2.233 -3.612) 8.937 1.161 ( -7.863 2.233 3.612) 8.937 1.346 ( 2.366 -0.777 -6.479) 6.941 1.346 ( 2.366 -0.777 6.479) 6.941 1.586 ( -0.796 0.967 -6.469) 6.589 1.586 ( -0.796 0.967 6.469) 6.589 1.707 ( 0.169 0.145 -7.859) 7.862 1.707 ( 0.169 0.145 7.859) 7.862 1.795 ( 6.297 -1.348 -1.602) 6.636 1.795 ( 6.297 -1.348 1.602) 6.636 2.129 ( 1.943 0.226 -2.276) 3.001 2.129 ( 1.943 0.226 2.276) 3.001 2.307 ( -7.025 -0.427 -2.898) 7.611 2.307 ( -7.025 -0.427 2.898) 7.611 2.693 ( 5.147 -0.241 -1.896) 5.491 2.693 ( 5.147 -0.241 1.896) 5.491 2.874 ( 0.061 -0.109 -1.003) 1.011 2.874 ( 0.061 -0.109 1.003) 1.011 4.003 ( 1.081 0.193 -1.382) 1.765 4.003 ( 1.081 0.193 1.382) 1.765 4.645 ( -0.155 0.162 -4.738) 4.743 4.645 ( -0.155 0.162 4.738) 4.743 4.947 ( 0.911 -0.011 -7.730) 7.784 4.947 ( 0.911 -0.011 7.730) 7.784 5.849 ( 0.481 -0.038 -7.488) 7.504 5.849 ( 0.481 -0.038 7.488) 7.504 8.340 ( -0.005 0.156 -3.461) 3.465 8.340 ( -0.005 0.156 3.461) 3.465 ======================= Grid point 300 (92/105) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.816 ( 0.137 -0.202 -0.637) 0.682 0.816 ( 0.137 -0.202 0.637) 0.682 1.024 ( -5.113 -0.997 -4.249) 6.722 1.024 ( -5.113 -0.997 4.249) 6.722 1.385 ( 1.446 0.764 -3.130) 3.531 1.385 ( 1.446 0.764 3.130) 3.531 1.565 ( -0.248 0.163 -5.163) 5.172 1.565 ( -0.248 0.163 5.163) 5.172 1.689 ( -1.001 0.134 -4.246) 4.365 1.689 ( -1.001 0.134 4.246) 4.365 1.927 ( 3.901 -0.091 -2.827) 4.819 1.927 ( 3.901 -0.091 2.828) 4.818 2.112 ( -3.907 -0.211 -2.343) 4.561 2.112 ( -3.908 -0.211 2.343) 4.561 2.251 ( 2.541 0.147 -0.333) 2.567 2.251 ( 2.541 0.147 0.333) 2.567 2.749 ( 0.286 -0.200 -2.716) 2.739 2.749 ( 0.286 -0.200 2.716) 2.739 2.878 ( 0.413 0.176 -0.481) 0.659 2.878 ( 0.413 0.176 0.481) 0.659 4.010 ( -0.342 0.034 -1.423) 1.464 4.010 ( -0.342 0.034 1.423) 1.464 4.639 ( -0.420 -0.034 -4.682) 4.700 4.639 ( -0.420 -0.034 4.682) 4.700 4.956 ( 0.011 0.000 -7.677) 7.677 4.956 ( 0.011 0.000 7.677) 7.677 5.854 ( 0.081 -0.001 -7.405) 7.405 5.854 ( 0.081 -0.001 7.405) 7.405 8.336 ( -0.337 0.000 -3.238) 3.256 8.336 ( -0.337 0.000 3.238) 3.256 ======================= Grid point 302 (93/105) ======================= q-point: (-0.50 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.805 ( -1.390 -0.104 -0.719) 1.569 0.805 ( -1.390 -0.104 0.719) 1.569 0.997 ( -0.709 -5.340 -4.524) 7.035 0.997 ( -0.709 -5.340 4.524) 7.035 1.381 ( -1.110 0.696 -4.265) 4.461 1.381 ( -1.110 0.696 4.265) 4.461 1.571 ( 0.476 0.823 -1.463) 1.744 1.571 ( 0.476 0.823 1.463) 1.744 1.680 ( -0.234 -1.370 -0.353) 1.434 1.680 ( -0.234 -1.370 0.353) 1.434 1.879 ( -4.964 2.587 -4.321) 7.071 1.879 ( -4.964 2.587 4.321) 7.071 2.104 ( 1.198 -1.153 -2.990) 3.421 2.104 ( 1.198 -1.153 2.990) 3.421 2.341 ( 6.533 1.194 -2.222) 7.003 2.341 ( 6.533 1.194 2.222) 7.003 2.705 ( -4.737 0.161 -2.519) 5.368 2.705 ( -4.737 0.161 2.519) 5.368 2.888 ( 0.865 0.615 -0.401) 1.135 2.888 ( 0.865 0.615 0.401) 1.135 3.990 ( -1.816 -0.394 -1.516) 2.398 3.990 ( -1.816 -0.394 1.516) 2.398 4.632 ( -0.463 -0.469 -4.710) 4.756 4.632 ( -0.463 -0.469 4.710) 4.756 4.947 ( -0.845 0.021 -7.753) 7.799 4.947 ( -0.845 0.021 7.753) 7.799 5.851 ( -0.342 0.089 -7.506) 7.514 5.851 ( -0.342 0.089 7.506) 7.514 8.329 ( -0.581 -0.378 -3.069) 3.146 8.329 ( -0.581 -0.378 3.069) 3.146 ======================= Grid point 304 (94/105) ======================= q-point: (-0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.765 ( -2.562 0.496 -0.557) 2.669 0.765 ( -2.562 0.496 0.557) 2.669 1.066 ( 1.071 -7.864 -7.327) 10.802 1.066 ( 1.071 -7.864 7.327) 10.802 1.333 ( -4.380 -1.498 -2.802) 5.411 1.333 ( -4.380 -1.498 2.802) 5.411 1.550 ( -0.667 1.713 -3.679) 4.113 1.550 ( -0.667 1.713 3.679) 4.113 1.695 ( -0.204 -1.731 -6.971) 7.186 1.695 ( -0.204 -1.731 6.971) 7.186 1.811 ( 1.427 2.574 -2.073) 3.599 1.811 ( 1.427 2.574 2.073) 3.599 2.125 ( 0.738 0.741 -3.323) 3.484 2.125 ( 0.738 0.741 3.323) 3.484 2.451 ( 4.895 1.109 -2.142) 5.457 2.451 ( 4.895 1.109 2.142) 5.457 2.582 ( -6.743 0.815 -1.143) 6.888 2.582 ( -6.743 0.815 1.143) 6.888 2.893 ( 0.338 1.110 -0.975) 1.515 2.893 ( 0.338 1.110 0.975) 1.515 3.955 ( -2.247 -1.012 -1.601) 2.939 3.955 ( -2.247 -1.012 1.601) 2.939 4.629 ( -0.382 -0.775 -4.785) 4.863 4.629 ( -0.382 -0.775 4.785) 4.863 4.926 ( -1.233 0.085 -7.902) 7.998 4.926 ( -1.233 0.085 7.902) 7.998 5.841 ( -0.564 0.180 -7.736) 7.758 5.841 ( -0.564 0.180 7.736) 7.758 8.322 ( -0.559 -0.768 -3.068) 3.212 8.322 ( -0.559 -0.768 3.068) 3.212 ======================= Grid point 306 (95/105) ======================= q-point: (-0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.705 ( -2.714 0.894 -1.428) 3.194 0.705 ( -2.714 0.894 1.428) 3.194 1.139 ( -0.095 -6.532 -11.559) 13.278 1.139 ( -0.095 -6.532 11.559) 13.278 1.249 ( -5.448 -2.672 -0.842) 6.126 1.249 ( -5.448 -2.672 0.842) 6.126 1.547 ( 1.389 1.814 -5.031) 5.526 1.547 ( 1.389 1.814 5.031) 5.526 1.715 ( 0.918 -2.456 -12.180) 12.459 1.715 ( 0.918 -2.456 12.180) 12.459 1.866 ( 5.215 1.176 -2.705) 5.992 1.866 ( 5.215 1.176 2.705) 5.992 2.122 ( 0.010 1.440 -3.560) 3.840 2.122 ( 0.010 1.440 3.560) 3.840 2.383 ( -8.008 1.447 -1.824) 8.339 2.383 ( -8.008 1.447 1.824) 8.339 2.566 ( 3.591 1.455 -1.648) 4.211 2.566 ( 3.591 1.455 1.648) 4.211 2.880 ( -0.456 1.405 -1.632) 2.201 2.880 ( -0.456 1.405 1.632) 2.201 3.930 ( -1.363 -1.482 -1.600) 2.571 3.930 ( -1.363 -1.482 1.600) 2.571 4.630 ( -0.251 -0.766 -4.875) 4.941 4.630 ( -0.251 -0.766 4.875) 4.941 4.903 ( -0.912 0.150 -8.101) 8.153 4.903 ( -0.912 0.150 8.101) 8.153 5.829 ( -0.429 0.218 -7.971) 7.985 5.829 ( -0.429 0.218 7.971) 7.985 8.321 ( -0.305 -0.939 -3.224) 3.372 8.321 ( -0.305 -0.939 3.224) 3.372 ======================= Grid point 308 (96/105) ======================= q-point: (-0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.668 ( -0.000 0.719 -2.349) 2.457 0.668 ( -0.000 0.719 2.349) 2.457 1.189 ( 0.000 -5.260 -12.673) 13.721 1.189 ( 0.000 -5.260 12.673) 13.721 1.205 ( 0.000 -1.697 -1.267) 2.118 1.205 ( 0.000 -1.697 1.267) 2.118 1.545 ( -0.000 2.083 -3.910) 4.430 1.545 ( -0.000 2.083 3.910) 4.430 1.752 ( 0.000 -2.508 -14.505) 14.720 1.752 ( 0.000 -2.508 14.505) 14.720 1.943 ( 0.000 -0.554 -3.270) 3.317 1.943 ( 0.000 -0.554 3.270) 3.317 2.107 ( -0.000 0.783 -2.662) 2.775 2.107 ( -0.000 0.783 2.662) 2.775 2.262 ( -0.000 2.743 -1.447) 3.101 2.262 ( -0.000 2.743 1.447) 3.101 2.594 ( -0.000 1.089 -1.424) 1.793 2.594 ( -0.000 1.089 1.424) 1.793 2.862 ( -0.000 1.228 -2.159) 2.484 2.862 ( -0.000 1.228 2.159) 2.484 3.930 ( 0.000 -1.324 -1.508) 2.007 3.930 ( 0.000 -1.324 1.508) 2.007 4.633 ( 0.000 -0.570 -4.947) 4.980 4.633 ( 0.000 -0.570 4.947) 4.980 4.893 ( -0.000 0.141 -8.242) 8.243 4.893 ( -0.000 0.141 8.242) 8.243 5.823 ( -0.000 0.182 -8.068) 8.070 5.823 ( -0.000 0.182 8.068) 8.070 8.326 ( 0.000 -0.780 -3.431) 3.519 8.326 ( 0.000 -0.780 3.431) 3.519 ======================= Grid point 314 (97/105) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.814 ( 0.189 0.000 -0.566) 0.597 0.814 ( 0.189 0.000 0.566) 0.597 1.014 ( -7.014 -0.000 -5.586) 8.966 1.014 ( -7.014 -0.000 5.586) 8.966 1.393 ( 1.854 0.000 -2.563) 3.163 1.393 ( 1.854 0.000 2.563) 3.163 1.567 ( -0.412 -0.000 -6.542) 6.555 1.567 ( -0.412 -0.000 6.542) 6.555 1.690 ( -1.490 -0.000 -5.950) 6.134 1.690 ( -1.490 -0.000 5.950) 6.134 1.926 ( 5.677 0.000 -2.690) 6.282 1.926 ( 5.677 0.000 2.690) 6.282 2.109 ( -5.508 -0.000 -2.576) 6.081 2.109 ( -5.508 -0.000 2.576) 6.081 2.253 ( 3.515 0.000 -0.178) 3.519 2.253 ( 3.515 0.000 0.178) 3.519 2.746 ( 0.403 0.000 -2.680) 2.710 2.746 ( 0.403 0.000 2.680) 2.710 2.880 ( 0.585 0.000 -0.551) 0.804 2.880 ( 0.585 0.000 0.552) 0.804 4.011 ( -0.484 -0.000 -1.414) 1.494 4.011 ( -0.484 -0.000 1.414) 1.494 4.638 ( -0.595 -0.000 -4.678) 4.716 4.638 ( -0.595 -0.000 4.678) 4.716 4.956 ( 0.016 0.000 -7.657) 7.657 4.956 ( 0.016 0.000 7.657) 7.657 5.854 ( 0.114 0.000 -7.407) 7.408 5.854 ( 0.114 0.000 7.407) 7.408 8.336 ( -0.477 -0.000 -3.238) 3.273 8.336 ( -0.477 -0.000 3.238) 3.273 ======================= Grid point 316 (98/105) ======================= q-point: (-0.62 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.799 ( -1.675 -0.349 -2.026) 2.652 0.799 ( -1.675 -0.349 2.026) 2.652 0.930 ( -2.394 -2.117 -4.947) 5.890 0.930 ( -2.394 -2.117 4.947) 5.890 1.389 ( -2.221 0.264 -2.907) 3.668 1.389 ( -2.221 0.264 2.907) 3.668 1.587 ( 2.096 0.709 -1.524) 2.687 1.587 ( 2.096 0.709 1.524) 2.687 1.659 ( -1.919 -0.847 -4.173) 4.671 1.659 ( -1.919 -0.847 4.173) 4.671 1.913 ( -4.877 1.209 -2.910) 5.807 1.913 ( -4.877 1.209 2.910) 5.807 2.087 ( 2.643 -0.670 -1.510) 3.117 2.087 ( 2.643 -0.670 1.510) 3.117 2.357 ( 6.633 0.508 -1.806) 6.893 2.357 ( 6.633 0.508 1.806) 6.893 2.706 ( -4.546 -0.008 -2.827) 5.353 2.706 ( -4.546 -0.008 2.827) 5.353 2.897 ( 1.187 0.313 -0.082) 1.230 2.897 ( 1.187 0.313 0.082) 1.230 3.985 ( -2.131 -0.151 -1.558) 2.644 3.985 ( -2.131 -0.151 1.558) 2.644 4.626 ( -0.713 -0.208 -4.689) 4.747 4.626 ( -0.713 -0.208 4.689) 4.747 4.948 ( -0.822 0.008 -7.727) 7.771 4.948 ( -0.822 0.008 7.727) 7.771 5.852 ( -0.285 0.037 -7.516) 7.521 5.852 ( -0.285 0.037 7.516) 7.521 8.324 ( -0.825 -0.157 -2.891) 3.011 8.324 ( -0.825 -0.157 2.891) 3.011 ======================= Grid point 318 (99/105) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.766 ( -2.270 -0.433 -2.203) 3.192 0.766 ( -2.270 -0.433 2.203) 3.192 0.951 ( 1.012 -4.985 -6.080) 7.927 0.951 ( 1.012 -4.985 6.080) 7.927 1.312 ( -5.787 -0.791 -2.105) 6.208 1.312 ( -5.787 -0.791 2.105) 6.208 1.579 ( -1.368 1.338 -6.335) 6.618 1.579 ( -1.368 1.338 6.335) 6.618 1.662 ( 0.437 -1.777 -2.467) 3.071 1.662 ( 0.437 -1.777 2.467) 3.071 1.849 ( 0.407 1.720 -1.604) 2.386 1.849 ( 0.407 1.720 1.604) 2.386 2.133 ( 1.659 0.247 -2.745) 3.217 2.133 ( 1.659 0.247 2.745) 3.217 2.473 ( 5.275 1.237 -2.016) 5.781 2.473 ( 5.275 1.237 2.016) 5.781 2.590 ( -6.386 0.206 -1.966) 6.685 2.590 ( -6.386 0.206 1.966) 6.685 2.911 ( 0.712 0.874 -0.504) 1.235 2.911 ( 0.712 0.874 0.504) 1.235 3.940 ( -2.752 -0.698 -1.741) 3.330 3.940 ( -2.752 -0.698 1.741) 3.330 4.617 ( -0.511 -0.572 -4.713) 4.775 4.617 ( -0.511 -0.572 4.713) 4.775 4.927 ( -1.177 0.053 -7.849) 7.937 4.927 ( -1.177 0.053 7.849) 7.937 5.844 ( -0.508 0.125 -7.752) 7.770 5.844 ( -0.508 0.125 7.752) 7.770 8.311 ( -0.815 -0.545 -2.634) 2.811 8.311 ( -0.815 -0.545 2.634) 2.811 ======================= Grid point 320 (100/105) ======================= q-point: (-0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.717 ( -2.592 0.405 -2.159) 3.398 0.717 ( -2.592 0.405 2.159) 3.398 1.028 ( 1.378 -5.893 -9.754) 11.479 1.028 ( 1.378 -5.893 9.754) 11.479 1.207 ( -5.534 -2.006 -0.607) 5.917 1.207 ( -5.534 -2.006 0.607) 5.917 1.563 ( 0.394 -0.194 -9.162) 9.172 1.563 ( 0.394 -0.194 9.162) 9.172 1.679 ( 0.143 -1.394 -6.911) 7.052 1.679 ( 0.143 -1.394 6.911) 7.052 1.885 ( 3.582 0.867 -2.438) 4.419 1.885 ( 3.582 0.867 2.438) 4.419 2.144 ( 0.041 1.009 -2.837) 3.012 2.144 ( 0.041 1.009 2.837) 3.012 2.415 ( -6.262 2.071 -2.797) 7.164 2.415 ( -6.262 2.071 2.797) 7.164 2.589 ( 3.642 1.116 -1.693) 4.169 2.589 ( 3.642 1.116 1.693) 4.169 2.906 ( -0.154 1.451 -0.968) 1.751 2.906 ( -0.154 1.451 0.968) 1.751 3.903 ( -1.795 -1.472 -1.840) 2.962 3.903 ( -1.795 -1.472 1.840) 2.962 4.616 ( -0.245 -0.789 -4.746) 4.817 4.616 ( -0.245 -0.789 4.746) 4.817 4.906 ( -0.868 0.132 -7.985) 8.034 4.906 ( -0.868 0.132 7.985) 8.034 5.833 ( -0.398 0.213 -7.986) 7.998 5.833 ( -0.398 0.213 7.986) 7.998 8.304 ( -0.461 -0.944 -2.647) 2.848 8.304 ( -0.461 -0.944 2.647) 2.848 ======================= Grid point 322 (101/105) ======================= q-point: (-0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.682 ( -0.000 0.780 -2.543) 2.660 0.682 ( -0.000 0.780 2.543) 2.660 1.090 ( 0.000 -5.688 -12.183) 13.446 1.090 ( 0.000 -5.688 12.183) 13.446 1.168 ( 0.000 -2.460 -1.893) 3.104 1.168 ( 0.000 -2.460 1.893) 3.104 1.572 ( -0.000 0.519 -7.579) 7.597 1.572 ( -0.000 0.519 7.579) 7.597 1.700 ( 0.000 -2.895 -10.177) 10.581 1.700 ( 0.000 -2.895 10.177) 10.581 1.933 ( 0.000 -0.558 -3.706) 3.747 1.933 ( 0.000 -0.558 3.706) 3.747 2.127 ( -0.000 1.363 -2.298) 2.672 2.127 ( -0.000 1.363 2.298) 2.672 2.319 ( -0.000 3.494 -2.802) 4.479 2.319 ( -0.000 3.494 2.802) 4.479 2.616 ( -0.000 1.418 -1.659) 2.183 2.616 ( -0.000 1.418 1.659) 2.183 2.889 ( -0.000 1.733 -1.411) 2.235 2.889 ( -0.000 1.733 1.411) 2.235 3.901 ( 0.000 -1.868 -1.767) 2.571 3.901 ( 0.000 -1.868 1.767) 2.571 4.621 ( 0.000 -0.826 -4.818) 4.888 4.621 ( 0.000 -0.826 4.818) 4.888 4.896 ( -0.000 0.179 -8.104) 8.106 4.896 ( -0.000 0.179 8.104) 8.106 5.827 ( -0.000 0.251 -8.079) 8.083 5.827 ( -0.000 0.251 8.079) 8.083 8.309 ( 0.000 -1.109 -2.900) 3.105 8.309 ( 0.000 -1.109 2.900) 3.105 ======================= Grid point 332 (102/105) ======================= q-point: (-0.62 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.759 ( -2.068 -0.000 -3.597) 4.149 0.759 ( -2.068 -0.000 3.597) 4.149 0.908 ( 0.906 0.000 -4.529) 4.619 0.908 ( 0.906 0.000 4.529) 4.619 1.306 ( -6.169 -0.000 -1.011) 6.251 1.306 ( -6.169 -0.000 1.011) 6.251 1.591 ( -2.984 -0.000 -9.463) 9.923 1.591 ( -2.984 -0.000 9.463) 9.923 1.645 ( 1.801 0.000 -3.089) 3.575 1.645 ( 1.801 0.000 3.089) 3.575 1.865 ( -0.017 -0.000 -1.181) 1.182 1.865 ( -0.017 -0.000 1.181) 1.182 2.135 ( 2.039 0.000 -2.122) 2.943 2.135 ( 2.039 0.000 2.122) 2.943 2.485 ( 5.791 0.000 -1.997) 6.125 2.485 ( 5.791 0.000 1.997) 6.125 2.591 ( -6.544 -0.000 -2.603) 7.043 2.591 ( -6.544 -0.000 2.603) 7.043 2.919 ( 0.850 0.000 -0.297) 0.901 2.919 ( 0.850 0.000 0.297) 0.901 3.933 ( -2.965 -0.000 -1.800) 3.469 3.933 ( -2.965 -0.000 1.800) 3.469 4.612 ( -0.561 -0.000 -4.676) 4.710 4.612 ( -0.561 -0.000 4.676) 4.710 4.928 ( -1.156 -0.000 -7.821) 7.906 4.928 ( -1.156 -0.000 7.821) 7.906 5.845 ( -0.486 -0.000 -7.760) 7.775 5.845 ( -0.486 -0.000 7.760) 7.775 8.306 ( -0.921 -0.000 -2.433) 2.602 8.306 ( -0.921 -0.000 2.433) 2.602 ======================= Grid point 336 (103/105) ======================= q-point: (-0.50 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.719 ( -2.204 -0.100 -3.007) 3.730 0.719 ( -2.204 -0.100 3.007) 3.730 0.955 ( 2.471 -2.262 -6.581) 7.384 0.955 ( 2.471 -2.262 6.581) 7.384 1.184 ( -5.898 -0.658 -0.174) 5.938 1.184 ( -5.898 -0.658 0.174) 5.938 1.549 ( -1.309 -0.824 -12.646) 12.740 1.549 ( -1.309 -0.824 12.646) 12.740 1.669 ( 0.699 -0.030 -4.988) 5.037 1.669 ( 0.699 -0.030 4.988) 5.037 1.895 ( 2.500 0.307 -2.817) 3.779 1.895 ( 2.500 0.307 2.817) 3.779 2.156 ( 0.263 0.363 -1.497) 1.562 2.156 ( 0.263 0.363 1.497) 1.562 2.443 ( -5.570 0.958 -3.195) 6.493 2.443 ( -5.570 0.958 3.195) 6.493 2.602 ( 4.008 0.372 -1.554) 4.315 2.602 ( 4.008 0.372 1.554) 4.315 2.925 ( 0.027 0.620 -0.499) 0.796 2.925 ( 0.027 0.620 0.499) 0.796 3.885 ( -2.108 -0.608 -2.014) 2.978 3.885 ( -2.108 -0.608 2.014) 2.978 4.606 ( -0.239 -0.334 -4.631) 4.649 4.606 ( -0.239 -0.334 4.631) 4.649 4.908 ( -0.838 0.050 -7.900) 7.945 4.908 ( -0.838 0.050 7.900) 7.945 5.836 ( -0.377 0.087 -7.998) 8.008 5.836 ( -0.377 0.087 7.998) 8.008 8.292 ( -0.571 -0.392 -2.153) 2.262 8.292 ( -0.571 -0.392 2.153) 2.262 ======================= Grid point 338 (104/105) ======================= q-point: (-0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.692 ( -0.000 0.311 -2.841) 2.858 0.692 ( -0.000 0.311 2.841) 2.858 1.010 ( 0.000 -3.387 -9.806) 10.374 1.010 ( 0.000 -3.387 9.806) 10.374 1.130 ( 0.000 -1.716 -1.863) 2.533 1.130 ( 0.000 -1.716 1.863) 2.533 1.553 ( 0.000 -2.117 -12.311) 12.491 1.553 ( 0.000 -2.117 12.311) 12.491 1.676 ( 0.000 -0.118 -5.764) 5.765 1.676 ( 0.000 -0.118 5.764) 5.765 1.926 ( 0.000 -0.264 -4.392) 4.400 1.926 ( 0.000 -0.264 4.392) 4.400 2.147 ( -0.000 0.944 -0.590) 1.113 2.147 ( -0.000 0.944 0.590) 1.113 2.370 ( -0.000 2.275 -3.586) 4.247 2.370 ( -0.000 2.275 3.586) 4.247 2.637 ( -0.000 0.934 -1.602) 1.854 2.637 ( -0.000 0.934 1.602) 1.854 2.915 ( -0.000 1.242 -0.765) 1.459 2.915 ( -0.000 1.242 0.765) 1.459 3.872 ( 0.000 -1.320 -2.032) 2.423 3.872 ( 0.000 -1.320 2.032) 2.423 4.608 ( 0.000 -0.600 -4.652) 4.690 4.608 ( 0.000 -0.600 4.652) 4.690 4.898 ( -0.000 0.113 -7.967) 7.968 4.898 ( -0.000 0.113 7.967) 7.968 5.831 ( -0.000 0.173 -8.093) 8.095 5.831 ( -0.000 0.173 8.093) 8.095 8.292 ( 0.000 -0.789 -2.258) 2.392 8.292 ( 0.000 -0.789 2.258) 2.392 ======================= Grid point 354 (105/105) ======================= q-point: ( 0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.694 ( -0.000 0.000 -2.933) 2.933 0.694 ( -0.000 0.000 2.933) 2.933 0.981 ( -0.000 0.000 -7.563) 7.563 0.981 ( -0.000 0.000 7.563) 7.563 1.115 ( -0.000 0.000 -1.584) 1.584 1.115 ( -0.000 0.000 1.584) 1.584 1.531 ( -0.000 0.000 -13.524) 13.524 1.531 ( -0.000 0.000 13.524) 13.524 1.677 ( -0.000 0.000 -5.660) 5.660 1.677 ( -0.000 0.000 5.660) 5.660 1.924 ( -0.000 0.000 -4.719) 4.719 1.924 ( -0.000 0.000 4.719) 4.719 2.156 ( -0.000 0.000 -0.316) 0.316 2.156 ( -0.000 0.000 0.316) 0.316 2.391 ( -0.000 0.000 -3.763) 3.763 2.391 ( -0.000 0.000 3.763) 3.763 2.646 ( -0.000 0.000 -1.499) 1.499 2.646 ( -0.000 0.000 1.499) 1.499 2.927 ( -0.000 0.000 -0.469) 0.469 2.927 ( -0.000 0.000 0.469) 0.469 3.860 ( -0.000 0.000 -2.144) 2.144 3.860 ( -0.000 0.000 2.144) 2.144 4.602 ( -0.000 0.000 -4.571) 4.571 4.602 ( -0.000 0.000 4.571) 4.571 4.899 ( -0.000 0.000 -7.910) 7.910 4.899 ( -0.000 0.000 7.910) 7.910 5.832 ( -0.000 0.000 -8.100) 8.100 5.832 ( -0.000 0.000 8.100) 8.100 8.285 ( -0.000 0.000 -1.933) 1.933 8.285 ( -0.000 0.000 1.933) 1.933 =================== 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 3/15360 10.0 19.458 37.730 26.410 0.000 0.000 -0.000 3/15360 20.0 5.078 8.030 7.303 0.000 0.000 -0.000 3/15360 30.0 2.994 3.997 4.146 0.000 0.000 -0.000 3/15360 40.0 2.217 2.640 2.980 0.000 0.000 -0.000 3/15360 50.0 1.785 1.978 2.374 0.000 0.000 -0.000 3/15360 60.0 1.498 1.588 1.994 0.000 0.000 -0.000 3/15360 70.0 1.292 1.329 1.727 0.000 0.000 -0.000 3/15360 80.0 1.136 1.145 1.527 0.000 0.000 -0.000 3/15360 90.0 1.013 1.007 1.371 0.000 0.000 -0.000 3/15360 100.0 0.914 0.899 1.244 0.000 0.000 -0.000 3/15360 110.0 0.832 0.812 1.138 0.000 0.000 -0.000 3/15360 120.0 0.764 0.741 1.050 0.000 0.000 -0.000 3/15360 130.0 0.706 0.682 0.974 0.000 0.000 -0.000 3/15360 140.0 0.657 0.632 0.908 0.000 0.000 -0.000 3/15360 150.0 0.613 0.588 0.851 0.000 0.000 -0.000 3/15360 160.0 0.575 0.550 0.800 0.000 0.000 -0.000 3/15360 170.0 0.542 0.517 0.755 0.000 0.000 -0.000 3/15360 180.0 0.512 0.488 0.715 0.000 0.000 -0.000 3/15360 190.0 0.485 0.462 0.679 0.000 0.000 -0.000 3/15360 200.0 0.461 0.438 0.646 0.000 0.000 -0.000 3/15360 210.0 0.439 0.417 0.616 0.000 0.000 -0.000 3/15360 220.0 0.420 0.398 0.589 0.000 0.000 -0.000 3/15360 230.0 0.401 0.380 0.564 0.000 0.000 -0.000 3/15360 240.0 0.385 0.364 0.541 0.000 0.000 -0.000 3/15360 250.0 0.370 0.350 0.520 0.000 0.000 -0.000 3/15360 260.0 0.355 0.336 0.500 0.000 0.000 -0.000 3/15360 270.0 0.342 0.323 0.482 0.000 0.000 -0.000 3/15360 280.0 0.330 0.312 0.465 0.000 0.000 -0.000 3/15360 290.0 0.319 0.301 0.450 0.000 0.000 -0.000 3/15360 300.0 0.308 0.291 0.435 0.000 0.000 -0.000 3/15360 310.0 0.298 0.281 0.421 0.000 0.000 -0.000 3/15360 320.0 0.289 0.273 0.408 0.000 0.000 -0.000 3/15360 330.0 0.280 0.264 0.396 0.000 0.000 -0.000 3/15360 340.0 0.272 0.256 0.385 0.000 0.000 -0.000 3/15360 350.0 0.264 0.249 0.374 0.000 0.000 -0.000 3/15360 360.0 0.257 0.242 0.363 0.000 0.000 -0.000 3/15360 370.0 0.250 0.236 0.354 0.000 0.000 -0.000 3/15360 380.0 0.244 0.229 0.345 0.000 0.000 -0.000 3/15360 390.0 0.237 0.223 0.336 0.000 0.000 -0.000 3/15360 400.0 0.231 0.218 0.327 0.000 0.000 -0.000 3/15360 410.0 0.226 0.212 0.320 0.000 0.000 -0.000 3/15360 420.0 0.220 0.207 0.312 0.000 0.000 -0.000 3/15360 430.0 0.215 0.203 0.305 0.000 0.000 -0.000 3/15360 440.0 0.210 0.198 0.298 0.000 0.000 -0.000 3/15360 450.0 0.206 0.194 0.291 0.000 0.000 -0.000 3/15360 460.0 0.201 0.189 0.285 0.000 0.000 -0.000 3/15360 470.0 0.197 0.185 0.279 0.000 0.000 -0.000 3/15360 480.0 0.193 0.181 0.273 0.000 0.000 -0.000 3/15360 490.0 0.189 0.178 0.268 0.000 0.000 -0.000 3/15360 500.0 0.185 0.174 0.263 0.000 0.000 -0.000 3/15360 510.0 0.182 0.171 0.257 0.000 0.000 -0.000 3/15360 520.0 0.178 0.167 0.252 0.000 0.000 -0.000 3/15360 530.0 0.175 0.164 0.248 0.000 0.000 -0.000 3/15360 540.0 0.172 0.161 0.243 0.000 0.000 -0.000 3/15360 550.0 0.168 0.158 0.239 0.000 0.000 -0.000 3/15360 560.0 0.165 0.155 0.235 0.000 0.000 -0.000 3/15360 570.0 0.162 0.153 0.230 0.000 0.000 -0.000 3/15360 580.0 0.160 0.150 0.227 0.000 0.000 -0.000 3/15360 590.0 0.157 0.148 0.223 0.000 0.000 -0.000 3/15360 600.0 0.154 0.145 0.219 0.000 0.000 -0.000 3/15360 610.0 0.152 0.143 0.215 0.000 0.000 -0.000 3/15360 620.0 0.149 0.140 0.212 0.000 0.000 -0.000 3/15360 630.0 0.147 0.138 0.209 0.000 0.000 -0.000 3/15360 640.0 0.145 0.136 0.205 0.000 0.000 -0.000 3/15360 650.0 0.143 0.134 0.202 0.000 0.000 -0.000 3/15360 660.0 0.140 0.132 0.199 0.000 0.000 -0.000 3/15360 670.0 0.138 0.130 0.196 0.000 0.000 -0.000 3/15360 680.0 0.136 0.128 0.193 0.000 0.000 -0.000 3/15360 690.0 0.134 0.126 0.191 0.000 0.000 -0.000 3/15360 700.0 0.132 0.124 0.188 0.000 0.000 -0.000 3/15360 710.0 0.130 0.123 0.185 0.000 0.000 -0.000 3/15360 720.0 0.129 0.121 0.183 0.000 0.000 -0.000 3/15360 730.0 0.127 0.119 0.180 0.000 0.000 -0.000 3/15360 740.0 0.125 0.118 0.178 0.000 0.000 -0.000 3/15360 750.0 0.124 0.116 0.175 0.000 0.000 -0.000 3/15360 760.0 0.122 0.114 0.173 0.000 0.000 -0.000 3/15360 770.0 0.120 0.113 0.171 0.000 0.000 -0.000 3/15360 780.0 0.119 0.112 0.169 0.000 0.000 -0.000 3/15360 790.0 0.117 0.110 0.167 0.000 0.000 -0.000 3/15360 800.0 0.116 0.109 0.164 0.000 0.000 -0.000 3/15360 810.0 0.114 0.107 0.162 0.000 0.000 -0.000 3/15360 820.0 0.113 0.106 0.160 0.000 0.000 -0.000 3/15360 830.0 0.112 0.105 0.159 0.000 0.000 -0.000 3/15360 840.0 0.110 0.104 0.157 0.000 0.000 -0.000 3/15360 850.0 0.109 0.102 0.155 0.000 0.000 -0.000 3/15360 860.0 0.108 0.101 0.153 0.000 0.000 -0.000 3/15360 870.0 0.107 0.100 0.151 0.000 0.000 -0.000 3/15360 880.0 0.105 0.099 0.150 0.000 0.000 -0.000 3/15360 890.0 0.104 0.098 0.148 0.000 0.000 -0.000 3/15360 900.0 0.103 0.097 0.146 0.000 0.000 -0.000 3/15360 910.0 0.102 0.096 0.145 0.000 0.000 -0.000 3/15360 920.0 0.101 0.095 0.143 0.000 0.000 -0.000 3/15360 930.0 0.100 0.094 0.142 0.000 0.000 -0.000 3/15360 940.0 0.099 0.093 0.140 0.000 0.000 -0.000 3/15360 950.0 0.098 0.092 0.139 0.000 0.000 -0.000 3/15360 960.0 0.097 0.091 0.137 0.000 0.000 -0.000 3/15360 970.0 0.096 0.090 0.136 0.000 0.000 -0.000 3/15360 980.0 0.095 0.089 0.134 0.000 0.000 -0.000 3/15360 990.0 0.094 0.088 0.133 0.000 0.000 -0.000 3/15360 1000.0 0.093 0.087 0.132 0.000 0.000 -0.000 3/15360 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------\[time 2026-01-08 00:17:39\]------------------------- \_ \_\_\_ \_ \_\_ \_\_\| \| / \_ \\ '\_ \\ / \_\` \| \| \_\_/ \| \| \| (\_\| \| \\\_\_\_\|\_\| \|\_\|\\\_\_,\_\|