# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/52fc14f1-a1ee-4183-aa51-c7c100ae9c84/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 In6Ge2PtO9 / Fm-3m (225) / materials id 22186](https://mdr.nims.go.jp/datasets/a2e28c39-7e72-4e09-ad1b-5a05bd2a0b2e) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 05:05:34]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)Number of symmetry operations in supercell: 192------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 5.047989499999999 5.047989499999999 b 5.047989499999999 0.000000000000000 5.047989499999999 c 5.047989499999999 5.047989499999999 0.000000000000000Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 *2 O 0.35096531624577 0.35096531624577 0.35096531624577 15.999 3 O 0.64903468375423 0.05289594873730 0.64903468375423 15.999 4 O 0.05289594873730 0.64903468375423 0.64903468375423 15.999 5 O 0.64903468375423 0.64903468375423 0.05289594873730 15.999 6 O 0.64903468375423 0.64903468375423 0.64903468375423 15.999 7 O 0.35096531624577 0.35096531624577 0.94710405126270 15.999 8 O 0.35096531624577 0.94710405126270 0.35096531624577 15.999 9 O 0.94710405126270 0.35096531624577 0.35096531624577 15.999 *10 Ge 0.75000000000000 0.75000000000000 0.75000000000000 72.640 11 Ge 0.25000000000000 0.25000000000000 0.25000000000000 72.640 *12 In 0.73915495369280 0.26084504630720 0.26084504630720 114.818 13 In 0.26084504630720 0.73915495369280 0.26084504630720 114.818 14 In 0.73915495369280 0.26084504630720 0.73915495369280 114.818 15 In 0.26084504630720 0.73915495369280 0.73915495369280 114.818 16 In 0.73915495369280 0.73915495369280 0.26084504630720 114.818 17 In 0.26084504630720 0.26084504630720 0.73915495369280 114.818 *18 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084-------------------------------- unit cell ---------------------------------Lattice vectors: a 10.095978999999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.095978999999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.095978999999998Atomic positions (fractional): *1 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 1 *2 O 0.35096531624577 0.85096531624577 0.85096531624577 15.999 > 2 3 O 0.35096531624577 0.14903468375423 0.85096531624577 15.999 > 3 4 O 0.64903468375423 0.85096531624577 0.85096531624577 15.999 > 4 5 O 0.85096531624577 0.85096531624577 0.64903468375423 15.999 > 5 6 O 0.14903468375423 0.14903468375423 0.64903468375423 15.999 > 6 7 O 0.64903468375423 0.14903468375423 0.85096531624577 15.999 > 7 8 O 0.14903468375423 0.85096531624577 0.64903468375423 15.999 > 8 9 O 0.85096531624577 0.14903468375423 0.64903468375423 15.999 > 9 10 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 11 O 0.35096531624577 0.35096531624577 0.35096531624577 15.999 > 2 12 O 0.35096531624577 0.64903468375423 0.35096531624577 15.999 > 3 13 O 0.64903468375423 0.35096531624577 0.35096531624577 15.999 > 4 14 O 0.85096531624577 0.35096531624577 0.14903468375423 15.999 > 5 15 O 0.14903468375423 0.64903468375423 0.14903468375423 15.999 > 6 16 O 0.64903468375423 0.64903468375423 0.35096531624577 15.999 > 7 17 O 0.14903468375423 0.35096531624577 0.14903468375423 15.999 > 8 18 O 0.85096531624577 0.64903468375423 0.14903468375423 15.999 > 9 19 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 20 O 0.85096531624577 0.85096531624577 0.35096531624577 15.999 > 2 21 O 0.85096531624577 0.14903468375423 0.35096531624577 15.999 > 3 22 O 0.14903468375423 0.85096531624577 0.35096531624577 15.999 > 4 23 O 0.35096531624577 0.85096531624577 0.14903468375423 15.999 > 5 24 O 0.64903468375423 0.14903468375423 0.14903468375423 15.999 > 6 25 O 0.14903468375423 0.14903468375423 0.35096531624577 15.999 > 7 26 O 0.64903468375423 0.85096531624577 0.14903468375423 15.999 > 8 27 O 0.35096531624577 0.14903468375423 0.14903468375423 15.999 > 9 28 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 1 29 O 0.85096531624577 0.35096531624577 0.85096531624577 15.999 > 2 30 O 0.85096531624577 0.64903468375423 0.85096531624577 15.999 > 3 31 O 0.14903468375423 0.35096531624577 0.85096531624577 15.999 > 4 32 O 0.35096531624577 0.35096531624577 0.64903468375423 15.999 > 5 33 O 0.64903468375423 0.64903468375423 0.64903468375423 15.999 > 6 34 O 0.14903468375423 0.64903468375423 0.85096531624577 15.999 > 7 35 O 0.64903468375423 0.35096531624577 0.64903468375423 15.999 > 8 36 O 0.35096531624577 0.64903468375423 0.64903468375423 15.999 > 9 *37 Ge 0.25000000000000 0.25000000000000 0.75000000000000 72.640 > 10 38 Ge 0.25000000000000 0.75000000000000 0.75000000000000 72.640 > 11 39 Ge 0.25000000000000 0.75000000000000 0.25000000000000 72.640 > 10 40 Ge 0.25000000000000 0.25000000000000 0.25000000000000 72.640 > 11 41 Ge 0.75000000000000 0.25000000000000 0.25000000000000 72.640 > 10 42 Ge 0.75000000000000 0.75000000000000 0.25000000000000 72.640 > 11 43 Ge 0.75000000000000 0.75000000000000 0.75000000000000 72.640 > 10 44 Ge 0.75000000000000 0.25000000000000 0.75000000000000 72.640 > 11 *45 In 0.26084504630720 0.00000000000000 0.00000000000000 114.818 > 12 46 In 0.50000000000000 0.76084504630720 0.00000000000000 114.818 > 13 47 In 0.50000000000000 0.23915495369280 0.00000000000000 114.818 > 14 48 In 0.73915495369280 0.00000000000000 0.00000000000000 114.818 > 15 49 In 0.00000000000000 0.00000000000000 0.73915495369280 114.818 > 16 50 In 0.50000000000000 0.00000000000000 0.76084504630720 114.818 > 17 51 In 0.26084504630720 0.50000000000000 0.50000000000000 114.818 > 12 52 In 0.50000000000000 0.26084504630720 0.50000000000000 114.818 > 13 53 In 0.50000000000000 0.73915495369280 0.50000000000000 114.818 > 14 54 In 0.73915495369280 0.50000000000000 0.50000000000000 114.818 > 15 55 In 0.00000000000000 0.50000000000000 0.23915495369280 114.818 > 16 56 In 0.50000000000000 0.50000000000000 0.26084504630720 114.818 > 17 57 In 0.76084504630720 0.00000000000000 0.50000000000000 114.818 > 12 58 In 0.00000000000000 0.76084504630720 0.50000000000000 114.818 > 13 59 In 0.00000000000000 0.23915495369280 0.50000000000000 114.818 > 14 60 In 0.23915495369280 0.00000000000000 0.50000000000000 114.818 > 15 61 In 0.50000000000000 0.00000000000000 0.23915495369280 114.818 > 16 62 In 0.00000000000000 0.00000000000000 0.26084504630720 114.818 > 17 63 In 0.76084504630720 0.50000000000000 0.00000000000000 114.818 > 12 64 In 0.00000000000000 0.26084504630720 0.00000000000000 114.818 > 13 65 In 0.00000000000000 0.73915495369280 0.00000000000000 114.818 > 14 66 In 0.23915495369280 0.50000000000000 0.00000000000000 114.818 > 15 67 In 0.50000000000000 0.50000000000000 0.73915495369280 114.818 > 16 68 In 0.00000000000000 0.50000000000000 0.76084504630720 114.818 > 17 *69 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 18 70 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 18 71 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 18 72 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 18-------------------------------- super cell --------------------------------Lattice vectors: a 10.095978999999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.095978999999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.095978999999998Atomic positions (fractional): *1 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 1 *2 O 0.35096531624577 0.85096531624577 0.85096531624577 15.999 > 2 3 O 0.35096531624577 0.14903468375423 0.85096531624577 15.999 > 3 4 O 0.64903468375423 0.85096531624577 0.85096531624577 15.999 > 4 5 O 0.85096531624577 0.85096531624577 0.64903468375423 15.999 > 5 6 O 0.14903468375423 0.14903468375423 0.64903468375423 15.999 > 6 7 O 0.64903468375423 0.14903468375423 0.85096531624577 15.999 > 7 8 O 0.14903468375423 0.85096531624577 0.64903468375423 15.999 > 8 9 O 0.85096531624577 0.14903468375423 0.64903468375423 15.999 > 9 10 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 11 O 0.35096531624577 0.35096531624577 0.35096531624577 15.999 > 2 12 O 0.35096531624577 0.64903468375423 0.35096531624577 15.999 > 3 13 O 0.64903468375423 0.35096531624577 0.35096531624577 15.999 > 4 14 O 0.85096531624577 0.35096531624577 0.14903468375423 15.999 > 5 15 O 0.14903468375423 0.64903468375423 0.14903468375423 15.999 > 6 16 O 0.64903468375423 0.64903468375423 0.35096531624577 15.999 > 7 17 O 0.14903468375423 0.35096531624577 0.14903468375423 15.999 > 8 18 O 0.85096531624577 0.64903468375423 0.14903468375423 15.999 > 9 19 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 20 O 0.85096531624577 0.85096531624577 0.35096531624577 15.999 > 2 21 O 0.85096531624577 0.14903468375423 0.35096531624577 15.999 > 3 22 O 0.14903468375423 0.85096531624577 0.35096531624577 15.999 > 4 23 O 0.35096531624577 0.85096531624577 0.14903468375423 15.999 > 5 24 O 0.64903468375423 0.14903468375423 0.14903468375423 15.999 > 6 25 O 0.14903468375423 0.14903468375423 0.35096531624577 15.999 > 7 26 O 0.64903468375423 0.85096531624577 0.14903468375423 15.999 > 8 27 O 0.35096531624577 0.14903468375423 0.14903468375423 15.999 > 9 28 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 1 29 O 0.85096531624577 0.35096531624577 0.85096531624577 15.999 > 2 30 O 0.85096531624577 0.64903468375423 0.85096531624577 15.999 > 3 31 O 0.14903468375423 0.35096531624577 0.85096531624577 15.999 > 4 32 O 0.35096531624577 0.35096531624577 0.64903468375423 15.999 > 5 33 O 0.64903468375423 0.64903468375423 0.64903468375423 15.999 > 6 34 O 0.14903468375423 0.64903468375423 0.85096531624577 15.999 > 7 35 O 0.64903468375423 0.35096531624577 0.64903468375423 15.999 > 8 36 O 0.35096531624577 0.64903468375423 0.64903468375423 15.999 > 9 *37 Ge 0.25000000000000 0.25000000000000 0.75000000000000 72.640 > 10 38 Ge 0.25000000000000 0.75000000000000 0.75000000000000 72.640 > 11 39 Ge 0.25000000000000 0.75000000000000 0.25000000000000 72.640 > 10 40 Ge 0.25000000000000 0.25000000000000 0.25000000000000 72.640 > 11 41 Ge 0.75000000000000 0.25000000000000 0.25000000000000 72.640 > 10 42 Ge 0.75000000000000 0.75000000000000 0.25000000000000 72.640 > 11 43 Ge 0.75000000000000 0.75000000000000 0.75000000000000 72.640 > 10 44 Ge 0.75000000000000 0.25000000000000 0.75000000000000 72.640 > 11 *45 In 0.26084504630720 0.00000000000000 0.00000000000000 114.818 > 12 46 In 0.50000000000000 0.76084504630720 0.00000000000000 114.818 > 13 47 In 0.50000000000000 0.23915495369280 0.00000000000000 114.818 > 14 48 In 0.73915495369280 0.00000000000000 0.00000000000000 114.818 > 15 49 In 0.00000000000000 0.00000000000000 0.73915495369280 114.818 > 16 50 In 0.50000000000000 0.00000000000000 0.76084504630720 114.818 > 17 51 In 0.26084504630720 0.50000000000000 0.50000000000000 114.818 > 12 52 In 0.50000000000000 0.26084504630720 0.50000000000000 114.818 > 13 53 In 0.50000000000000 0.73915495369280 0.50000000000000 114.818 > 14 54 In 0.73915495369280 0.50000000000000 0.50000000000000 114.818 > 15 55 In 0.00000000000000 0.50000000000000 0.23915495369280 114.818 > 16 56 In 0.50000000000000 0.50000000000000 0.26084504630720 114.818 > 17 57 In 0.76084504630720 0.00000000000000 0.50000000000000 114.818 > 12 58 In 0.00000000000000 0.76084504630720 0.50000000000000 114.818 > 13 59 In 0.00000000000000 0.23915495369280 0.50000000000000 114.818 > 14 60 In 0.23915495369280 0.00000000000000 0.50000000000000 114.818 > 15 61 In 0.50000000000000 0.00000000000000 0.23915495369280 114.818 > 16 62 In 0.00000000000000 0.00000000000000 0.26084504630720 114.818 > 17 63 In 0.76084504630720 0.50000000000000 0.00000000000000 114.818 > 12 64 In 0.00000000000000 0.26084504630720 0.00000000000000 114.818 > 13 65 In 0.00000000000000 0.73915495369280 0.00000000000000 114.818 > 14 66 In 0.23915495369280 0.50000000000000 0.00000000000000 114.818 > 15 67 In 0.50000000000000 0.50000000000000 0.73915495369280 114.818 > 16 68 In 0.00000000000000 0.50000000000000 0.76084504630720 114.818 > 17 *69 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 18 70 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 18 71 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 18 72 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 18----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 7.2009998 0.0000000 0.0000000 0.0000000 7.2009998 0.0000000 0.0000000 0.0000000 7.2009998-------------------------- Born effective charges -------------------------- 1 O -3.1095752 0.0000000 0.0000000 0.0000000 -3.1095752 0.0000000 0.0000000 0.0000000 -3.1095752 2 O -2.6359084 0.0704473 0.0704473 0.0704473 -2.6359084 0.0704473 0.0704473 0.0704473 -2.6359084 3 O -2.6359084 -0.0704473 0.0704473 -0.0704473 -2.6359084 -0.0704473 0.0704473 -0.0704473 -2.6359084 4 O -2.6359084 -0.0704473 -0.0704473 -0.0704473 -2.6359084 0.0704473 -0.0704473 0.0704473 -2.6359084 5 O -2.6359084 0.0704473 -0.0704473 0.0704473 -2.6359084 -0.0704473 -0.0704473 -0.0704473 -2.6359084 6 O -2.6359084 0.0704473 0.0704473 0.0704473 -2.6359084 0.0704473 0.0704473 0.0704473 -2.6359084 7 O -2.6359084 0.0704473 -0.0704473 0.0704473 -2.6359084 -0.0704473 -0.0704473 -0.0704473 -2.6359084 8 O -2.6359084 -0.0704473 0.0704473 -0.0704473 -2.6359084 -0.0704473 0.0704473 -0.0704473 -2.6359084 9 O -2.6359084 -0.0704473 -0.0704473 -0.0704473 -2.6359084 0.0704473 -0.0704473 0.0704473 -2.6359084 10 Ge 3.1032965 0.0000000 0.0000000 0.0000000 3.1032965 0.0000000 0.0000000 0.0000000 3.1032965 11 Ge 3.1032965 0.0000000 0.0000000 0.0000000 3.1032965 0.0000000 0.0000000 0.0000000 3.1032965 12 In 4.0163037 0.0000000 0.0000000 0.0000000 3.0003851 0.0000000 0.0000000 0.0000000 3.0003851 13 In 3.0003851 0.0000000 0.0000000 0.0000000 4.0163037 0.0000000 0.0000000 0.0000000 3.0003851 14 In 3.0003851 0.0000000 0.0000000 0.0000000 4.0163037 0.0000000 0.0000000 0.0000000 3.0003851 15 In 4.0163037 0.0000000 0.0000000 0.0000000 3.0003851 0.0000000 0.0000000 0.0000000 3.0003851 16 In 3.0003851 0.0000000 0.0000000 0.0000000 3.0003851 0.0000000 0.0000000 0.0000000 4.0163037 17 In 3.0003851 0.0000000 0.0000000 0.0000000 3.0003851 0.0000000 0.0000000 0.0000000 4.0163037 18 Pt -2.0438980 0.0000000 0.0000000 0.0000000 -2.0438980 0.0000000 0.0000000 0.0000000 -2.0438980----------------------------------------------------------------------------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: 216/216Permutation basis: 7452/7452Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 176Number of blocks in projector: 176Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 102Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 74Use standard eigh solver.Tree of FC basis block matrices:- (176, 169), data: False|-- (74, 73), data: True|-- (102, 96), data: True-----Solver_atoms: 1 -- 72 / 72Time (Solver_compr_matrix_reshape): 0.001Solver_block: 80 / 80 - Time: 0.052Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.054--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 216/216Permutation basis: 7452/7452Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 176Number of blocks in projector: 176Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 102Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 74Use standard eigh solver.Tree of FC basis block matrices:- (176, 169), data: False|-- (74, 73), data: True|-- (102, 96), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 05:05:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:05:37]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [1 1 1]Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 5.047989499999999 5.047989499999999 b 5.047989499999999 0.000000000000000 5.047989499999999 c 5.047989499999999 5.047989499999999 0.000000000000000Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 2 O 0.35096531624577 0.35096531624577 0.35096531624577 15.999 3 O 0.64903468375423 0.05289594873730 0.64903468375423 15.999 4 O 0.05289594873730 0.64903468375423 0.64903468375423 15.999 5 O 0.64903468375423 0.64903468375423 0.05289594873730 15.999 6 O 0.64903468375423 0.64903468375423 0.64903468375423 15.999 7 O 0.35096531624577 0.35096531624577 0.94710405126270 15.999 8 O 0.35096531624577 0.94710405126270 0.35096531624577 15.999 9 O 0.94710405126270 0.35096531624577 0.35096531624577 15.999 10 Ge 0.75000000000000 0.75000000000000 0.75000000000000 72.640 11 Ge 0.25000000000000 0.25000000000000 0.25000000000000 72.640 12 In 0.73915495369280 0.26084504630720 0.26084504630720 114.818 13 In 0.26084504630720 0.73915495369280 0.26084504630720 114.818 14 In 0.73915495369280 0.26084504630720 0.73915495369280 114.818 15 In 0.26084504630720 0.73915495369280 0.73915495369280 114.818 16 In 0.73915495369280 0.73915495369280 0.26084504630720 114.818 17 In 0.26084504630720 0.26084504630720 0.73915495369280 114.818 18 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084-------------------------------- supercell ---------------------------------Lattice vectors: a 10.095978999999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.095978999999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.095978999999998Atomic positions (fractional): 1 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.35096531624577 0.85096531624577 0.85096531624577 15.999 > 2 3 O 0.35096531624577 0.14903468375423 0.85096531624577 15.999 > 3 4 O 0.64903468375423 0.85096531624577 0.85096531624577 15.999 > 4 5 O 0.85096531624577 0.85096531624577 0.64903468375423 15.999 > 5 6 O 0.14903468375423 0.14903468375423 0.64903468375423 15.999 > 6 7 O 0.64903468375423 0.14903468375423 0.85096531624577 15.999 > 7 8 O 0.14903468375423 0.85096531624577 0.64903468375423 15.999 > 8 9 O 0.85096531624577 0.14903468375423 0.64903468375423 15.999 > 9 10 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 11 O 0.35096531624577 0.35096531624577 0.35096531624577 15.999 > 2 12 O 0.35096531624577 0.64903468375423 0.35096531624577 15.999 > 3 13 O 0.64903468375423 0.35096531624577 0.35096531624577 15.999 > 4 14 O 0.85096531624577 0.35096531624577 0.14903468375423 15.999 > 5 15 O 0.14903468375423 0.64903468375423 0.14903468375423 15.999 > 6 16 O 0.64903468375423 0.64903468375423 0.35096531624577 15.999 > 7 17 O 0.14903468375423 0.35096531624577 0.14903468375423 15.999 > 8 18 O 0.85096531624577 0.64903468375423 0.14903468375423 15.999 > 9 19 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 20 O 0.85096531624577 0.85096531624577 0.35096531624577 15.999 > 2 21 O 0.85096531624577 0.14903468375423 0.35096531624577 15.999 > 3 22 O 0.14903468375423 0.85096531624577 0.35096531624577 15.999 > 4 23 O 0.35096531624577 0.85096531624577 0.14903468375423 15.999 > 5 24 O 0.64903468375423 0.14903468375423 0.14903468375423 15.999 > 6 25 O 0.14903468375423 0.14903468375423 0.35096531624577 15.999 > 7 26 O 0.64903468375423 0.85096531624577 0.14903468375423 15.999 > 8 27 O 0.35096531624577 0.14903468375423 0.14903468375423 15.999 > 9 28 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 1 29 O 0.85096531624577 0.35096531624577 0.85096531624577 15.999 > 2 30 O 0.85096531624577 0.64903468375423 0.85096531624577 15.999 > 3 31 O 0.14903468375423 0.35096531624577 0.85096531624577 15.999 > 4 32 O 0.35096531624577 0.35096531624577 0.64903468375423 15.999 > 5 33 O 0.64903468375423 0.64903468375423 0.64903468375423 15.999 > 6 34 O 0.14903468375423 0.64903468375423 0.85096531624577 15.999 > 7 35 O 0.64903468375423 0.35096531624577 0.64903468375423 15.999 > 8 36 O 0.35096531624577 0.64903468375423 0.64903468375423 15.999 > 9 37 Ge 0.25000000000000 0.25000000000000 0.75000000000000 72.640 > 37 38 Ge 0.25000000000000 0.75000000000000 0.75000000000000 72.640 > 38 39 Ge 0.25000000000000 0.75000000000000 0.25000000000000 72.640 > 37 40 Ge 0.25000000000000 0.25000000000000 0.25000000000000 72.640 > 38 41 Ge 0.75000000000000 0.25000000000000 0.25000000000000 72.640 > 37 42 Ge 0.75000000000000 0.75000000000000 0.25000000000000 72.640 > 38 43 Ge 0.75000000000000 0.75000000000000 0.75000000000000 72.640 > 37 44 Ge 0.75000000000000 0.25000000000000 0.75000000000000 72.640 > 38 45 In 0.26084504630720 0.00000000000000 0.00000000000000 114.818 > 45 46 In 0.50000000000000 0.76084504630720 0.00000000000000 114.818 > 46 47 In 0.50000000000000 0.23915495369280 0.00000000000000 114.818 > 47 48 In 0.73915495369280 0.00000000000000 0.00000000000000 114.818 > 48 49 In 0.00000000000000 0.00000000000000 0.73915495369280 114.818 > 49 50 In 0.50000000000000 0.00000000000000 0.76084504630720 114.818 > 50 51 In 0.26084504630720 0.50000000000000 0.50000000000000 114.818 > 45 52 In 0.50000000000000 0.26084504630720 0.50000000000000 114.818 > 46 53 In 0.50000000000000 0.73915495369280 0.50000000000000 114.818 > 47 54 In 0.73915495369280 0.50000000000000 0.50000000000000 114.818 > 48 55 In 0.00000000000000 0.50000000000000 0.23915495369280 114.818 > 49 56 In 0.50000000000000 0.50000000000000 0.26084504630720 114.818 > 50 57 In 0.76084504630720 0.00000000000000 0.50000000000000 114.818 > 45 58 In 0.00000000000000 0.76084504630720 0.50000000000000 114.818 > 46 59 In 0.00000000000000 0.23915495369280 0.50000000000000 114.818 > 47 60 In 0.23915495369280 0.00000000000000 0.50000000000000 114.818 > 48 61 In 0.50000000000000 0.00000000000000 0.23915495369280 114.818 > 49 62 In 0.00000000000000 0.00000000000000 0.26084504630720 114.818 > 50 63 In 0.76084504630720 0.50000000000000 0.00000000000000 114.818 > 45 64 In 0.00000000000000 0.26084504630720 0.00000000000000 114.818 > 46 65 In 0.00000000000000 0.73915495369280 0.00000000000000 114.818 > 47 66 In 0.23915495369280 0.50000000000000 0.00000000000000 114.818 > 48 67 In 0.50000000000000 0.50000000000000 0.73915495369280 114.818 > 49 68 In 0.00000000000000 0.50000000000000 0.76084504630720 114.818 > 50 69 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 69 70 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 69 71 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 69 72 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 69----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 7.2009998 0.0000000 0.0000000 0.0000000 7.2009998 0.0000000 0.0000000 0.0000000 7.2009998-------------------------- Born effective charges -------------------------- 1 O -3.1095752 0.0000000 0.0000000 0.0000000 -3.1095752 0.0000000 0.0000000 0.0000000 -3.1095752 2 O -2.6359084 0.0704473 0.0704473 0.0704473 -2.6359084 0.0704473 0.0704473 0.0704473 -2.6359084 3 O -2.6359084 -0.0704473 0.0704473 -0.0704473 -2.6359084 -0.0704473 0.0704473 -0.0704473 -2.6359084 4 O -2.6359084 -0.0704473 -0.0704473 -0.0704473 -2.6359084 0.0704473 -0.0704473 0.0704473 -2.6359084 5 O -2.6359084 0.0704473 -0.0704473 0.0704473 -2.6359084 -0.0704473 -0.0704473 -0.0704473 -2.6359084 6 O -2.6359084 0.0704473 0.0704473 0.0704473 -2.6359084 0.0704473 0.0704473 0.0704473 -2.6359084 7 O -2.6359084 0.0704473 -0.0704473 0.0704473 -2.6359084 -0.0704473 -0.0704473 -0.0704473 -2.6359084 8 O -2.6359084 -0.0704473 0.0704473 -0.0704473 -2.6359084 -0.0704473 0.0704473 -0.0704473 -2.6359084 9 O -2.6359084 -0.0704473 -0.0704473 -0.0704473 -2.6359084 0.0704473 -0.0704473 0.0704473 -2.6359084 10 Ge 3.1032965 0.0000000 0.0000000 0.0000000 3.1032965 0.0000000 0.0000000 0.0000000 3.1032965 11 Ge 3.1032965 0.0000000 0.0000000 0.0000000 3.1032965 0.0000000 0.0000000 0.0000000 3.1032965 12 In 4.0163037 0.0000000 0.0000000 0.0000000 3.0003851 0.0000000 0.0000000 0.0000000 3.0003851 13 In 3.0003851 0.0000000 0.0000000 0.0000000 4.0163037 0.0000000 0.0000000 0.0000000 3.0003851 14 In 3.0003851 0.0000000 0.0000000 0.0000000 4.0163037 0.0000000 0.0000000 0.0000000 3.0003851 15 In 4.0163037 0.0000000 0.0000000 0.0000000 3.0003851 0.0000000 0.0000000 0.0000000 3.0003851 16 In 3.0003851 0.0000000 0.0000000 0.0000000 3.0003851 0.0000000 0.0000000 0.0000000 4.0163037 17 In 3.0003851 0.0000000 0.0000000 0.0000000 3.0003851 0.0000000 0.0000000 0.0000000 4.0163037 18 Pt -2.0438980 0.0000000 0.0000000 0.0000000 -2.0438980 0.0000000 0.0000000 0.0000000 -2.0438980----------------------------------------------------------------------------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]Computing fc3[ 2, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 37, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 45, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 69, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000004 (xyz) -0.00000004 (xyz) -0.00000004 (xzy)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 05:05:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:05:42]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [1 1 1]Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 5.047989499999999 5.047989499999999 b 5.047989499999999 0.000000000000000 5.047989499999999 c 5.047989499999999 5.047989499999999 0.000000000000000Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 2 O 0.35096531624577 0.35096531624577 0.35096531624577 15.999 3 O 0.64903468375423 0.05289594873730 0.64903468375423 15.999 4 O 0.05289594873730 0.64903468375423 0.64903468375423 15.999 5 O 0.64903468375423 0.64903468375423 0.05289594873730 15.999 6 O 0.64903468375423 0.64903468375423 0.64903468375423 15.999 7 O 0.35096531624577 0.35096531624577 0.94710405126270 15.999 8 O 0.35096531624577 0.94710405126270 0.35096531624577 15.999 9 O 0.94710405126270 0.35096531624577 0.35096531624577 15.999 10 Ge 0.75000000000000 0.75000000000000 0.75000000000000 72.640 11 Ge 0.25000000000000 0.25000000000000 0.25000000000000 72.640 12 In 0.73915495369280 0.26084504630720 0.26084504630720 114.818 13 In 0.26084504630720 0.73915495369280 0.26084504630720 114.818 14 In 0.73915495369280 0.26084504630720 0.73915495369280 114.818 15 In 0.26084504630720 0.73915495369280 0.73915495369280 114.818 16 In 0.73915495369280 0.73915495369280 0.26084504630720 114.818 17 In 0.26084504630720 0.26084504630720 0.73915495369280 114.818 18 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084-------------------------------- supercell ---------------------------------Lattice vectors: a 10.095978999999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.095978999999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.095978999999998Atomic positions (fractional): 1 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.35096531624577 0.85096531624577 0.85096531624577 15.999 > 2 3 O 0.35096531624577 0.14903468375423 0.85096531624577 15.999 > 3 4 O 0.64903468375423 0.85096531624577 0.85096531624577 15.999 > 4 5 O 0.85096531624577 0.85096531624577 0.64903468375423 15.999 > 5 6 O 0.14903468375423 0.14903468375423 0.64903468375423 15.999 > 6 7 O 0.64903468375423 0.14903468375423 0.85096531624577 15.999 > 7 8 O 0.14903468375423 0.85096531624577 0.64903468375423 15.999 > 8 9 O 0.85096531624577 0.14903468375423 0.64903468375423 15.999 > 9 10 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 11 O 0.35096531624577 0.35096531624577 0.35096531624577 15.999 > 2 12 O 0.35096531624577 0.64903468375423 0.35096531624577 15.999 > 3 13 O 0.64903468375423 0.35096531624577 0.35096531624577 15.999 > 4 14 O 0.85096531624577 0.35096531624577 0.14903468375423 15.999 > 5 15 O 0.14903468375423 0.64903468375423 0.14903468375423 15.999 > 6 16 O 0.64903468375423 0.64903468375423 0.35096531624577 15.999 > 7 17 O 0.14903468375423 0.35096531624577 0.14903468375423 15.999 > 8 18 O 0.85096531624577 0.64903468375423 0.14903468375423 15.999 > 9 19 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 20 O 0.85096531624577 0.85096531624577 0.35096531624577 15.999 > 2 21 O 0.85096531624577 0.14903468375423 0.35096531624577 15.999 > 3 22 O 0.14903468375423 0.85096531624577 0.35096531624577 15.999 > 4 23 O 0.35096531624577 0.85096531624577 0.14903468375423 15.999 > 5 24 O 0.64903468375423 0.14903468375423 0.14903468375423 15.999 > 6 25 O 0.14903468375423 0.14903468375423 0.35096531624577 15.999 > 7 26 O 0.64903468375423 0.85096531624577 0.14903468375423 15.999 > 8 27 O 0.35096531624577 0.14903468375423 0.14903468375423 15.999 > 9 28 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 1 29 O 0.85096531624577 0.35096531624577 0.85096531624577 15.999 > 2 30 O 0.85096531624577 0.64903468375423 0.85096531624577 15.999 > 3 31 O 0.14903468375423 0.35096531624577 0.85096531624577 15.999 > 4 32 O 0.35096531624577 0.35096531624577 0.64903468375423 15.999 > 5 33 O 0.64903468375423 0.64903468375423 0.64903468375423 15.999 > 6 34 O 0.14903468375423 0.64903468375423 0.85096531624577 15.999 > 7 35 O 0.64903468375423 0.35096531624577 0.64903468375423 15.999 > 8 36 O 0.35096531624577 0.64903468375423 0.64903468375423 15.999 > 9 37 Ge 0.25000000000000 0.25000000000000 0.75000000000000 72.640 > 37 38 Ge 0.25000000000000 0.75000000000000 0.75000000000000 72.640 > 38 39 Ge 0.25000000000000 0.75000000000000 0.25000000000000 72.640 > 37 40 Ge 0.25000000000000 0.25000000000000 0.25000000000000 72.640 > 38 41 Ge 0.75000000000000 0.25000000000000 0.25000000000000 72.640 > 37 42 Ge 0.75000000000000 0.75000000000000 0.25000000000000 72.640 > 38 43 Ge 0.75000000000000 0.75000000000000 0.75000000000000 72.640 > 37 44 Ge 0.75000000000000 0.25000000000000 0.75000000000000 72.640 > 38 45 In 0.26084504630720 0.00000000000000 0.00000000000000 114.818 > 45 46 In 0.50000000000000 0.76084504630720 0.00000000000000 114.818 > 46 47 In 0.50000000000000 0.23915495369280 0.00000000000000 114.818 > 47 48 In 0.73915495369280 0.00000000000000 0.00000000000000 114.818 > 48 49 In 0.00000000000000 0.00000000000000 0.73915495369280 114.818 > 49 50 In 0.50000000000000 0.00000000000000 0.76084504630720 114.818 > 50 51 In 0.26084504630720 0.50000000000000 0.50000000000000 114.818 > 45 52 In 0.50000000000000 0.26084504630720 0.50000000000000 114.818 > 46 53 In 0.50000000000000 0.73915495369280 0.50000000000000 114.818 > 47 54 In 0.73915495369280 0.50000000000000 0.50000000000000 114.818 > 48 55 In 0.00000000000000 0.50000000000000 0.23915495369280 114.818 > 49 56 In 0.50000000000000 0.50000000000000 0.26084504630720 114.818 > 50 57 In 0.76084504630720 0.00000000000000 0.50000000000000 114.818 > 45 58 In 0.00000000000000 0.76084504630720 0.50000000000000 114.818 > 46 59 In 0.00000000000000 0.23915495369280 0.50000000000000 114.818 > 47 60 In 0.23915495369280 0.00000000000000 0.50000000000000 114.818 > 48 61 In 0.50000000000000 0.00000000000000 0.23915495369280 114.818 > 49 62 In 0.00000000000000 0.00000000000000 0.26084504630720 114.818 > 50 63 In 0.76084504630720 0.50000000000000 0.00000000000000 114.818 > 45 64 In 0.00000000000000 0.26084504630720 0.00000000000000 114.818 > 46 65 In 0.00000000000000 0.73915495369280 0.00000000000000 114.818 > 47 66 In 0.23915495369280 0.50000000000000 0.00000000000000 114.818 > 48 67 In 0.50000000000000 0.50000000000000 0.73915495369280 114.818 > 49 68 In 0.00000000000000 0.50000000000000 0.76084504630720 114.818 > 50 69 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 69 70 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 69 71 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 69 72 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 69----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 7.2009998 0.0000000 0.0000000 0.0000000 7.2009998 0.0000000 0.0000000 0.0000000 7.2009998-------------------------- Born effective charges -------------------------- 1 O -3.1095752 0.0000000 0.0000000 0.0000000 -3.1095752 0.0000000 0.0000000 0.0000000 -3.1095752 2 O -2.6359084 0.0704473 0.0704473 0.0704473 -2.6359084 0.0704473 0.0704473 0.0704473 -2.6359084 3 O -2.6359084 -0.0704473 0.0704473 -0.0704473 -2.6359084 -0.0704473 0.0704473 -0.0704473 -2.6359084 4 O -2.6359084 -0.0704473 -0.0704473 -0.0704473 -2.6359084 0.0704473 -0.0704473 0.0704473 -2.6359084 5 O -2.6359084 0.0704473 -0.0704473 0.0704473 -2.6359084 -0.0704473 -0.0704473 -0.0704473 -2.6359084 6 O -2.6359084 0.0704473 0.0704473 0.0704473 -2.6359084 0.0704473 0.0704473 0.0704473 -2.6359084 7 O -2.6359084 0.0704473 -0.0704473 0.0704473 -2.6359084 -0.0704473 -0.0704473 -0.0704473 -2.6359084 8 O -2.6359084 -0.0704473 0.0704473 -0.0704473 -2.6359084 -0.0704473 0.0704473 -0.0704473 -2.6359084 9 O -2.6359084 -0.0704473 -0.0704473 -0.0704473 -2.6359084 0.0704473 -0.0704473 0.0704473 -2.6359084 10 Ge 3.1032965 0.0000000 0.0000000 0.0000000 3.1032965 0.0000000 0.0000000 0.0000000 3.1032965 11 Ge 3.1032965 0.0000000 0.0000000 0.0000000 3.1032965 0.0000000 0.0000000 0.0000000 3.1032965 12 In 4.0163037 0.0000000 0.0000000 0.0000000 3.0003851 0.0000000 0.0000000 0.0000000 3.0003851 13 In 3.0003851 0.0000000 0.0000000 0.0000000 4.0163037 0.0000000 0.0000000 0.0000000 3.0003851 14 In 3.0003851 0.0000000 0.0000000 0.0000000 4.0163037 0.0000000 0.0000000 0.0000000 3.0003851 15 In 4.0163037 0.0000000 0.0000000 0.0000000 3.0003851 0.0000000 0.0000000 0.0000000 3.0003851 16 In 3.0003851 0.0000000 0.0000000 0.0000000 3.0003851 0.0000000 0.0000000 0.0000000 4.0163037 17 In 3.0003851 0.0000000 0.0000000 0.0000000 3.0003851 0.0000000 0.0000000 0.0000000 4.0163037 18 Pt -2.0438980 0.0000000 0.0000000 0.0000000 -2.0438980 0.0000000 0.0000000 0.0000000 -2.0438980----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000004 (xyz) -0.00000004 (xyz) -0.00000004 (xzy)Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 9 9 9 ]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: 0.65, Number of G-points: 307, Lambda: 0.18Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/35) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 35Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.192 ( 0.000 0.000 0.000) 0.000 2.192 ( 0.000 0.000 0.000) 0.000 2.192 ( 0.000 0.000 0.000) 0.000 2.905 ( 0.000 0.000 0.000) 0.000 2.905 ( 0.000 0.000 0.000) 0.000 2.905 ( 0.000 0.000 0.000) 0.000 3.094 ( 0.000 0.000 0.000) 0.000 3.094 ( 0.000 0.000 0.000) 0.000 3.094 ( 0.000 0.000 0.000) 0.000 3.843 ( 0.000 0.000 0.000) 0.000 3.843 ( 0.000 0.000 0.000) 0.000 3.843 ( 0.000 0.000 0.000) 0.000 4.229 ( 0.000 0.000 0.000) 0.000 4.229 ( 0.000 0.000 0.000) 0.000 5.593 ( 0.000 0.000 0.000) 0.000 5.593 ( 0.000 0.000 0.000) 0.000 5.593 ( 0.000 0.000 0.000) 0.000 6.239 ( 0.000 0.000 0.000) 0.000 6.239 ( 0.000 0.000 0.000) 0.000 6.239 ( 0.000 0.000 0.000) 0.000 6.528 ( 0.000 0.000 0.000) 0.000 6.528 ( 0.000 0.000 0.000) 0.000 6.528 ( 0.000 0.000 0.000) 0.000 6.912 ( 0.000 0.000 0.000) 0.000 6.912 ( 0.000 0.000 0.000) 0.000 6.912 ( 0.000 0.000 0.000) 0.000 6.958 ( 0.000 0.000 0.000) 0.000 8.519 ( 0.000 0.000 0.000) 0.000 8.519 ( 0.000 0.000 0.000) 0.000 8.519 ( 0.000 0.000 0.000) 0.000 9.484 ( 0.000 0.000 0.000) 0.000 9.484 ( 0.000 0.000 0.000) 0.000 9.484 ( 0.000 0.000 0.000) 0.000 10.196 ( 0.000 0.000 0.000) 0.000 10.196 ( 0.000 0.000 0.000) 0.000 10.670 ( 0.000 0.000 0.000) 0.000 10.670 ( 0.000 0.000 0.000) 0.000 10.670 ( 0.000 0.000 0.000) 0.000 11.416 ( 0.000 0.000 0.000) 0.000 11.416 ( 0.000 0.000 0.000) 0.000 11.416 ( 0.000 0.000 0.000) 0.000 11.711 ( 0.000 0.000 0.000) 0.000 11.711 ( 0.000 0.000 0.000) 0.000 20.583 ( 0.000 0.000 0.000) 0.000 20.583 ( 0.000 0.000 0.000) 0.000 20.583 ( 0.000 0.000 0.000) 0.000 21.259 ( 0.000 0.000 0.000) 0.000 21.259 ( 0.000 0.000 0.000) 0.000 21.259 ( 0.000 0.000 0.000) 0.000 21.591 ( 0.000 0.000 0.000) 0.000 22.121 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/35) =======================q-point: ( 0.11 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 85Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.494 ( -14.722 14.722 14.722) 25.500 0.494 ( -14.722 14.722 14.722) 25.500 0.974 ( -28.784 28.784 28.784) 49.855 2.205 ( -0.830 0.830 0.830) 1.437 2.245 ( -3.139 3.139 3.139) 5.437 2.245 ( -3.139 3.139 3.139) 5.437 2.856 ( 2.848 -2.848 -2.848) 4.933 2.856 ( 2.848 -2.848 -2.848) 4.933 3.014 ( -2.770 2.770 2.770) 4.797 3.063 ( 1.851 -1.851 -1.851) 3.207 3.119 ( -1.442 1.442 1.442) 2.498 3.119 ( -1.442 1.442 1.442) 2.498 3.837 ( 0.334 -0.334 -0.334) 0.578 3.837 ( 0.334 -0.334 -0.334) 0.578 3.938 ( -5.547 5.547 5.547) 9.608 4.208 ( 1.435 -1.435 -1.435) 2.485 4.208 ( 1.435 -1.435 -1.435) 2.485 5.561 ( 1.547 -1.547 -1.547) 2.680 5.561 ( 1.547 -1.547 -1.547) 2.680 5.742 ( 8.361 -8.361 -8.361) 14.481 6.227 ( 0.756 -0.756 -0.756) 1.309 6.227 ( 0.756 -0.756 -0.756) 1.309 6.420 ( 5.368 -5.368 -5.368) 9.298 6.488 ( 2.340 -2.340 -2.340) 4.052 6.488 ( 2.340 -2.340 -2.340) 4.052 6.937 ( -1.454 1.454 1.454) 2.519 6.962 ( -0.215 0.215 0.215) 0.372 6.966 ( -2.974 2.974 2.974) 5.151 6.966 ( -2.974 2.974 2.974) 5.151 7.005 ( 5.516 -5.516 -5.516) 9.554 8.514 ( 0.289 -0.289 -0.289) 0.501 8.534 ( -0.793 0.793 0.793) 1.373 8.534 ( -0.793 0.793 0.793) 1.373 9.507 ( -1.404 1.404 1.404) 2.431 9.507 ( -1.404 1.404 1.404) 2.431 9.606 ( -3.701 3.701 3.701) 6.410 10.192 ( 0.251 -0.251 -0.251) 0.435 10.192 ( 0.251 -0.251 -0.251) 0.435 10.583 ( 4.678 -4.678 -4.678) 8.103 10.583 ( 4.678 -4.678 -4.678) 8.103 11.381 ( 2.279 -2.279 -2.279) 3.948 11.381 ( 2.279 -2.279 -2.279) 3.948 11.424 ( -0.451 0.451 0.451) 0.780 11.767 ( -3.088 3.088 3.088) 5.348 11.767 ( -3.088 3.088 3.088) 5.348 13.964 ( 3.483 -3.483 -3.483) 6.032 20.560 ( 1.318 -1.318 -1.318) 2.283 20.584 ( -0.080 0.080 0.080) 0.139 20.584 ( -0.080 0.080 0.080) 0.139 21.260 ( -0.080 0.080 0.080) 0.139 21.260 ( -0.080 0.080 0.080) 0.139 21.620 ( -1.587 1.587 1.587) 2.748 21.727 ( -0.757 0.757 0.757) 1.311 22.155 ( -1.933 1.933 1.933) 3.347======================= Grid point 2 (3/35) =======================q-point: ( 0.22 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 85Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.965 ( -13.723 13.723 13.723) 23.769 0.965 ( -13.723 13.723 13.723) 23.769 1.878 ( -25.623 25.623 25.623) 44.381 2.246 ( -1.606 1.606 1.606) 2.781 2.378 ( -4.162 4.162 4.162) 7.208 2.378 ( -4.162 4.162 4.162) 7.208 2.736 ( 3.774 -3.774 -3.774) 6.536 2.736 ( 3.774 -3.774 -3.774) 6.536 2.977 ( 3.213 -3.213 -3.213) 5.566 3.160 ( -6.306 6.306 6.306) 10.922 3.180 ( -2.059 2.059 2.059) 3.566 3.180 ( -2.059 2.059 2.059) 3.566 3.822 ( 0.531 -0.531 -0.531) 0.920 3.822 ( 0.531 -0.531 -0.531) 0.920 4.121 ( 3.939 -3.939 -3.939) 6.822 4.121 ( 3.939 -3.939 -3.939) 6.822 4.176 ( -8.047 8.047 8.047) 13.938 5.313 ( 16.839 -16.839 -16.839) 29.165 5.524 ( 0.327 -0.327 -0.327) 0.566 5.524 ( 0.327 -0.327 -0.327) 0.566 6.190 ( 1.425 -1.425 -1.425) 2.468 6.190 ( 1.425 -1.425 -1.425) 2.468 6.260 ( 3.812 -3.812 -3.812) 6.602 6.385 ( 3.659 -3.659 -3.659) 6.337 6.385 ( 3.659 -3.659 -3.659) 6.337 6.741 ( 9.992 -9.992 -9.992) 17.307 6.966 ( 0.071 -0.071 -0.071) 0.122 7.000 ( -2.208 2.208 2.208) 3.824 7.081 ( -3.530 3.530 3.530) 6.115 7.081 ( -3.530 3.530 3.530) 6.115 8.502 ( 0.434 -0.434 -0.434) 0.753 8.564 ( -0.917 0.917 0.917) 1.589 8.564 ( -0.917 0.917 0.917) 1.589 9.574 ( -2.551 2.551 2.551) 4.419 9.574 ( -2.551 2.551 2.551) 4.419 9.745 ( -4.172 4.172 4.172) 7.225 10.181 ( 0.416 -0.416 -0.416) 0.721 10.181 ( 0.416 -0.416 -0.416) 0.721 10.411 ( 5.136 -5.136 -5.136) 8.896 10.411 ( 5.136 -5.136 -5.136) 8.896 11.268 ( 4.340 -4.340 -4.340) 7.516 11.268 ( 4.340 -4.340 -4.340) 7.516 11.444 ( -0.754 0.754 0.754) 1.307 11.884 ( -3.591 3.591 3.591) 6.219 11.884 ( -3.591 3.591 3.591) 6.219 13.811 ( 5.413 -5.413 -5.413) 9.375 20.505 ( 1.834 -1.834 -1.834) 3.177 20.588 ( -0.105 0.105 0.105) 0.182 20.588 ( -0.105 0.105 0.105) 0.182 21.264 ( -0.128 0.128 0.128) 0.221 21.264 ( -0.128 0.128 0.128) 0.221 21.674 ( -1.423 1.423 1.423) 2.465 21.776 ( -2.238 2.238 2.238) 3.876 22.235 ( -2.641 2.641 2.641) 4.575======================= Grid point 3 (4/35) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 85Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.395 ( -12.199 12.199 12.199) 21.129 1.395 ( -12.199 12.199 12.199) 21.129 2.308 ( -2.068 2.068 2.068) 3.582 2.391 ( 4.681 -4.681 -4.681) 8.108 2.391 ( 4.681 -4.681 -4.681) 8.108 2.644 ( -20.683 20.683 20.683) 35.824 2.728 ( -4.382 4.382 4.382) 7.589 2.728 ( -4.382 4.382 4.382) 7.589 2.862 ( 3.526 -3.526 -3.526) 6.107 3.238 ( -1.154 1.154 1.154) 1.998 3.238 ( -1.154 1.154 1.154) 1.998 3.451 ( -11.376 11.376 11.376) 19.705 3.804 ( 0.550 -0.550 -0.550) 0.953 3.804 ( 0.550 -0.550 -0.550) 0.953 3.958 ( 5.458 -5.458 -5.458) 9.454 3.958 ( 5.458 -5.458 -5.458) 9.454 4.356 ( 1.715 -1.715 -1.715) 2.971 4.753 ( 12.636 -12.636 -12.636) 21.886 5.550 ( -1.764 1.764 1.764) 3.055 5.550 ( -1.764 1.764 1.764) 3.055 6.134 ( 1.981 -1.981 -1.981) 3.432 6.134 ( 1.981 -1.981 -1.981) 3.432 6.140 ( 4.621 -4.621 -4.621) 8.004 6.264 ( 3.343 -3.343 -3.343) 5.791 6.264 ( 3.343 -3.343 -3.343) 5.791 6.407 ( 8.457 -8.457 -8.457) 14.648 6.954 ( 0.609 -0.609 -0.609) 1.055 7.071 ( -1.921 1.921 1.921) 3.328 7.178 ( -2.203 2.203 2.203) 3.816 7.178 ( -2.203 2.203 2.203) 3.816 8.488 ( 0.373 -0.373 -0.373) 0.647 8.593 ( -0.886 0.886 0.886) 1.535 8.593 ( -0.886 0.886 0.886) 1.535 9.664 ( -2.645 2.645 2.645) 4.581 9.664 ( -2.645 2.645 2.645) 4.581 9.861 ( -2.713 2.713 2.713) 4.700 10.166 ( 0.412 -0.412 -0.412) 0.714 10.166 ( 0.412 -0.412 -0.412) 0.714 10.268 ( 3.344 -3.344 -3.344) 5.793 10.268 ( 3.344 -3.344 -3.344) 5.793 11.118 ( 4.330 -4.330 -4.330) 7.499 11.118 ( 4.330 -4.330 -4.330) 7.499 11.470 ( -0.761 0.761 0.761) 1.318 11.986 ( -2.391 2.391 2.391) 4.142 11.986 ( -2.391 2.391 2.391) 4.142 13.634 ( 4.859 -4.859 -4.859) 8.416 20.448 ( 1.475 -1.475 -1.475) 2.556 20.591 ( -0.073 0.073 0.073) 0.126 20.591 ( -0.073 0.073 0.073) 0.126 21.268 ( -0.118 0.118 0.118) 0.204 21.268 ( -0.118 0.118 0.118) 0.204 21.712 ( -0.872 0.872 0.872) 1.510 21.859 ( -2.400 2.400 2.400) 4.156 22.315 ( -2.070 2.070 2.070) 3.585======================= Grid point 4 (5/35) =======================q-point: ( 0.44 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 85Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.755 ( -8.843 8.843 8.843) 15.317 1.755 ( -8.843 8.843 8.843) 15.317 2.172 ( 6.949 -6.949 -6.949) 12.037 2.172 ( 6.949 -6.949 -6.949) 12.037 2.369 ( -1.244 1.244 1.244) 2.154 2.766 ( 1.831 -1.831 -1.831) 3.172 2.901 ( -4.214 4.214 4.214) 7.299 2.901 ( -4.214 4.214 4.214) 7.299 3.243 ( 0.698 -0.698 -0.698) 1.209 3.243 ( 0.698 -0.698 -0.698) 1.209 3.270 ( -17.933 17.933 17.933) 31.061 3.773 ( 1.619 -1.619 -1.619) 2.804 3.773 ( 1.619 -1.619 -1.619) 2.804 3.805 ( -1.289 1.289 1.289) 2.232 3.823 ( 1.491 -1.491 -1.491) 2.583 3.823 ( 1.491 -1.491 -1.491) 2.583 3.935 ( 10.637 -10.637 -10.637) 18.423 4.629 ( 1.232 -1.232 -1.232) 2.133 5.614 ( -1.511 1.511 1.511) 2.617 5.614 ( -1.511 1.511 1.511) 2.617 5.951 ( 4.414 -4.414 -4.414) 7.646 6.068 ( 1.541 -1.541 -1.541) 2.668 6.068 ( 1.541 -1.541 -1.541) 2.668 6.187 ( 1.168 -1.168 -1.168) 2.024 6.187 ( 1.168 -1.168 -1.168) 2.024 6.261 ( 1.462 -1.462 -1.462) 2.532 6.935 ( 0.372 -0.372 -0.372) 0.644 7.117 ( -0.754 0.754 0.754) 1.306 7.224 ( -0.636 0.636 0.636) 1.101 7.224 ( -0.636 0.636 0.636) 1.101 8.479 ( 0.145 -0.145 -0.145) 0.252 8.618 ( -0.476 0.476 0.476) 0.825 8.618 ( -0.476 0.476 0.476) 0.825 9.731 ( -1.162 1.162 1.162) 2.012 9.731 ( -1.162 1.162 1.162) 2.012 9.920 ( -0.894 0.894 0.894) 1.549 10.157 ( 0.105 -0.105 -0.105) 0.182 10.157 ( 0.105 -0.105 -0.105) 0.182 10.193 ( 1.201 -1.201 -1.201) 2.081 10.193 ( 1.201 -1.201 -1.201) 2.081 11.010 ( 1.853 -1.853 -1.853) 3.209 11.010 ( 1.853 -1.853 -1.853) 3.209 11.490 ( -0.335 0.335 0.335) 0.580 12.038 ( -0.803 0.803 0.803) 1.391 12.038 ( -0.803 0.803 0.803) 1.391 13.517 ( 1.952 -1.952 -1.952) 3.380 20.414 ( 0.554 -0.554 -0.554) 0.960 20.592 ( -0.023 0.023 0.023) 0.041 20.592 ( -0.023 0.023 0.023) 0.041 21.271 ( -0.048 0.048 0.048) 0.084 21.271 ( -0.048 0.048 0.048) 0.084 21.732 ( -0.328 0.328 0.328) 0.568 21.917 ( -0.978 0.978 0.978) 1.694 22.363 ( -0.759 0.759 0.759) 1.314======================= Grid point 10 (6/35) =======================q-point: ( 0.11 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.615 ( 0.000 -0.000 27.328) 27.328 0.615 ( 0.000 -0.000 27.328) 27.328 1.076 ( 0.000 -0.000 47.692) 47.692 2.218 ( 0.000 -0.000 2.275) 2.275 2.257 ( 0.000 -0.000 5.659) 5.659 2.257 ( 0.000 -0.000 5.659) 5.659 2.783 ( -0.000 0.000 -11.536) 11.536 2.783 ( -0.000 0.000 -11.536) 11.536 3.063 ( 0.000 -0.000 6.978) 6.978 3.103 ( 0.000 -0.000 0.737) 0.737 3.113 ( 0.000 -0.000 2.135) 2.135 3.113 ( 0.000 -0.000 2.135) 2.135 3.831 ( -0.000 0.000 -1.146) 1.146 3.831 ( -0.000 0.000 -1.146) 1.146 3.971 ( 0.000 -0.000 11.135) 11.135 4.212 ( -0.000 0.000 -1.465) 1.465 4.275 ( 0.000 -0.000 4.960) 4.960 5.502 ( -0.000 0.000 -7.982) 7.982 5.502 ( -0.000 0.000 -7.982) 7.982 5.755 ( -0.000 0.000 -9.723) 9.723 6.211 ( -0.000 0.000 -2.619) 2.619 6.211 ( -0.000 0.000 -2.619) 2.619 6.426 ( -0.000 0.000 -8.991) 8.991 6.448 ( -0.000 0.000 -6.541) 6.541 6.448 ( -0.000 0.000 -6.541) 6.541 6.954 ( -0.000 0.000 -0.976) 0.976 6.969 ( 0.000 -0.000 5.039) 5.039 6.979 ( 0.000 -0.000 5.991) 5.991 6.979 ( 0.000 -0.000 5.991) 5.991 7.040 ( -0.000 0.000 -5.050) 5.050 8.492 ( -0.000 0.000 -2.636) 2.636 8.492 ( -0.000 0.000 -2.636) 2.636 8.606 ( 0.000 -0.000 7.701) 7.701 9.537 ( 0.000 -0.000 4.535) 4.535 9.537 ( 0.000 -0.000 4.535) 4.535 9.569 ( 0.000 -0.000 2.436) 2.436 10.153 ( -0.000 0.000 -3.865) 3.865 10.228 ( 0.000 -0.000 2.813) 2.813 10.672 ( 0.000 -0.000 0.095) 0.095 10.672 ( 0.000 -0.000 0.095) 0.095 11.372 ( -0.000 0.000 -4.005) 4.005 11.415 ( -0.000 0.000 -0.047) 0.047 11.415 ( -0.000 0.000 -0.047) 0.047 11.615 ( -0.000 0.000 -8.105) 8.105 11.635 ( -0.000 0.000 -6.841) 6.841 14.001 ( -0.000 0.000 -2.136) 2.136 20.519 ( -0.000 0.000 -5.448) 5.448 20.590 ( 0.000 -0.000 0.616) 0.616 20.590 ( 0.000 -0.000 0.616) 0.616 21.255 ( -0.000 0.000 -0.277) 0.277 21.255 ( -0.000 0.000 -0.277) 0.277 21.630 ( 0.000 -0.000 3.288) 3.288 21.759 ( 0.000 -0.000 3.702) 3.702 22.167 ( 0.000 -0.000 3.999) 3.999======================= Grid point 11 (7/35) =======================q-point: ( 0.22 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.949 ( -4.230 4.230 24.196) 24.924 0.984 ( -6.467 6.467 23.644) 25.351 1.764 ( -14.800 14.800 37.449) 42.902 2.245 ( -0.213 0.213 2.123) 2.144 2.365 ( -2.927 2.927 7.563) 8.622 2.366 ( -2.751 2.751 7.177) 8.164 2.621 ( 0.161 -0.161 -15.752) 15.754 2.687 ( -4.263 4.263 -14.071) 15.309 3.044 ( 3.985 -3.985 0.307) 5.645 3.101 ( 0.959 -0.959 3.504) 3.757 3.175 ( -1.782 1.782 3.913) 4.654 3.192 ( -2.183 2.183 3.790) 4.888 3.814 ( 0.083 -0.083 -1.743) 1.747 3.836 ( -0.929 0.929 -0.487) 1.401 4.151 ( -3.517 3.517 13.493) 14.380 4.164 ( 2.628 -2.628 -2.824) 4.668 4.272 ( 6.462 -6.462 8.904) 12.759 5.369 ( 5.130 -5.130 -16.324) 17.864 5.416 ( -1.740 1.740 -9.340) 9.659 5.577 ( 3.373 -3.373 -5.756) 7.475 6.159 ( 0.833 -0.833 -6.347) 6.456 6.173 ( 0.087 -0.087 -3.826) 3.828 6.260 ( 2.580 -2.580 -8.358) 9.119 6.356 ( 1.317 -1.317 -7.132) 7.371 6.394 ( -0.237 0.237 -6.434) 6.442 6.863 ( 8.441 -8.441 -7.283) 13.984 6.942 ( -0.718 0.718 -2.721) 2.904 7.027 ( 0.112 -0.112 6.446) 6.448 7.082 ( -1.424 1.424 7.680) 7.939 7.093 ( -2.216 2.216 7.767) 8.375 8.457 ( -0.370 0.370 -4.387) 4.418 8.479 ( -2.074 2.074 -4.092) 5.035 8.688 ( 1.825 -1.825 10.315) 10.633 9.561 ( -0.039 0.039 3.918) 3.918 9.604 ( -0.789 0.789 5.833) 5.938 9.688 ( -4.792 4.792 3.470) 7.613 10.108 ( -0.603 0.603 -5.447) 5.513 10.255 ( 0.971 -0.971 4.080) 4.305 10.489 ( 11.085 -11.085 -0.662) 15.690 10.598 ( 6.159 -6.159 0.852) 8.752 11.281 ( 2.741 -2.741 -5.739) 6.925 11.328 ( 4.962 -4.962 -4.121) 8.139 11.422 ( -1.105 1.105 -0.715) 1.718 11.672 ( -8.223 8.223 -5.543) 12.882 11.730 ( -12.624 12.624 -8.259) 19.671 13.898 ( 5.761 -5.761 -2.909) 8.652 20.445 ( 0.059 -0.059 -6.891) 6.891 20.597 ( 0.117 -0.117 0.732) 0.750 20.618 ( -0.885 0.885 1.529) 1.975 21.248 ( 0.050 -0.050 -1.067) 1.069 21.255 ( -0.222 0.222 -0.328) 0.453 21.690 ( -1.223 1.223 4.140) 4.487 21.795 ( 0.612 -0.612 4.919) 4.994 22.232 ( -1.199 1.199 4.755) 5.048======================= Grid point 12 (8/35) =======================q-point: ( 0.33 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.308 ( -6.320 6.320 18.906) 20.912 1.385 ( -8.216 8.216 18.905) 22.191 2.242 ( -0.310 0.310 -7.952) 7.964 2.403 ( -15.076 15.076 11.765) 24.351 2.409 ( 2.406 -2.406 -0.935) 3.528 2.504 ( 0.278 -0.278 5.069) 5.084 2.585 ( -7.033 7.033 -0.332) 9.951 2.715 ( -7.359 7.359 4.670) 11.407 2.952 ( 4.613 -4.613 1.279) 6.649 3.152 ( -4.718 4.718 0.276) 6.678 3.263 ( -4.410 4.410 1.020) 6.320 3.272 ( -0.869 0.869 3.762) 3.958 3.792 ( -0.055 0.055 -2.085) 2.087 3.839 ( 0.869 -0.869 0.018) 1.229 4.026 ( 5.486 -5.486 -5.353) 9.426 4.197 ( 9.613 -9.613 13.364) 19.063 4.394 ( -2.441 2.441 12.016) 12.502 4.903 ( 14.880 -14.880 -17.991) 27.686 5.403 ( -5.316 5.316 -6.740) 10.097 5.553 ( -2.050 2.050 -0.649) 2.971 6.054 ( -0.655 0.655 -10.792) 10.832 6.126 ( 2.627 -2.627 -8.577) 9.347 6.130 ( -0.168 0.168 -3.867) 3.875 6.242 ( 2.115 -2.115 -6.308) 6.981 6.322 ( 2.198 -2.198 -3.206) 4.466 6.562 ( 10.181 -10.181 -6.031) 15.611 6.921 ( -0.993 0.993 -4.549) 4.761 7.098 ( 0.086 -0.086 6.341) 6.342 7.193 ( -0.512 0.512 8.020) 8.053 7.217 ( -0.895 0.895 7.517) 7.622 8.413 ( -1.082 1.082 -6.376) 6.557 8.489 ( -3.535 3.535 -5.224) 7.231 8.745 ( 3.669 -3.669 11.050) 12.207 9.629 ( -2.081 2.081 3.680) 4.712 9.691 ( -0.968 0.968 5.782) 5.942 9.819 ( -4.048 4.048 2.112) 6.102 10.062 ( -1.314 1.314 -6.505) 6.765 10.268 ( 6.515 -6.515 -1.335) 9.310 10.278 ( 2.672 -2.672 5.364) 6.561 10.465 ( 7.061 -7.061 2.784) 10.367 11.142 ( 3.444 -3.444 -6.169) 7.860 11.158 ( 4.499 -4.499 -6.259) 8.925 11.445 ( -1.533 1.533 -0.796) 2.310 11.808 ( -8.241 8.241 -4.091) 12.351 11.883 ( -8.717 8.717 -7.558) 14.460 13.721 ( 6.700 -6.700 -2.775) 9.873 20.374 ( -0.879 0.879 -7.286) 7.391 20.600 ( 0.250 -0.250 0.625) 0.718 20.653 ( 0.399 -0.399 3.697) 3.739 21.232 ( -0.579 0.579 -2.810) 2.927 21.258 ( -0.371 0.371 -0.271) 0.591 21.753 ( 0.263 -0.263 4.900) 4.914 21.851 ( -1.002 1.002 4.343) 4.568 22.310 ( -1.256 1.256 3.916) 4.300======================= Grid point 13 (9/35) =======================q-point: ( 0.44 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.624 ( -6.600 6.600 11.830) 15.069 1.729 ( -7.072 7.072 9.034) 13.478 2.089 ( 0.603 -0.603 -11.419) 11.451 2.391 ( 8.966 -8.966 0.866) 12.709 2.411 ( 1.020 -1.020 5.081) 5.282 2.709 ( -3.541 3.541 -3.223) 5.955 2.774 ( -14.107 14.107 -1.042) 19.978 2.926 ( 0.524 -0.524 7.100) 7.139 3.004 ( -10.554 10.554 2.558) 15.144 3.246 ( -0.752 0.752 2.753) 2.951 3.292 ( 1.903 -1.903 1.190) 2.943 3.464 ( -12.144 12.144 -2.663) 17.380 3.768 ( 0.235 -0.235 -2.679) 2.700 3.786 ( 4.054 -4.054 0.061) 5.733 3.846 ( 3.849 -3.849 -5.153) 7.495 4.184 ( 7.523 -7.523 19.743) 22.427 4.237 ( 16.883 -16.883 -3.633) 24.152 4.672 ( 1.043 -1.043 3.953) 4.219 5.491 ( -6.955 6.955 -3.018) 10.288 5.599 ( -2.039 2.039 -1.145) 3.103 5.911 ( 3.016 -3.016 -12.353) 13.068 5.987 ( -2.595 2.595 -11.354) 11.933 6.093 ( 1.271 -1.271 -2.209) 2.848 6.142 ( -0.065 0.065 -5.238) 5.239 6.199 ( 5.676 -5.676 -0.478) 8.041 6.395 ( 3.249 -3.249 1.745) 4.914 6.892 ( -1.481 1.481 -5.087) 5.501 7.152 ( 0.899 -0.899 5.108) 5.264 7.275 ( 1.177 -1.177 8.133) 8.301 7.282 ( 1.665 -1.665 5.510) 5.992 8.373 ( -2.481 2.481 -7.536) 8.313 8.518 ( -4.494 4.494 -5.850) 8.638 8.768 ( 4.775 -4.775 9.858) 11.950 9.718 ( -2.164 2.164 3.298) 4.499 9.755 ( 0.165 -0.165 3.466) 3.474 9.909 ( -2.310 2.310 1.612) 3.644 10.029 ( -2.330 2.330 -6.411) 7.208 10.127 ( 3.758 -3.758 -2.375) 5.822 10.301 ( 2.367 -2.367 7.334) 8.062 10.364 ( 5.662 -5.662 4.565) 9.217 11.018 ( 2.021 -2.021 -4.461) 5.299 11.019 ( 2.184 -2.184 -4.555) 5.503 11.467 ( -1.309 1.309 -1.030) 2.118 11.930 ( -6.215 6.215 -3.017) 9.292 11.945 ( -5.179 5.179 -8.836) 11.477 13.572 ( 4.487 -4.487 -0.898) 6.409 20.328 ( -1.967 1.967 -6.706) 7.260 20.599 ( 0.320 -0.320 0.381) 0.591 20.680 ( 1.877 -1.877 5.798) 6.376 21.214 ( -1.593 1.593 -4.601) 5.123 21.264 ( -0.371 0.371 -0.141) 0.543 21.786 ( 1.594 -1.594 4.948) 5.437 21.915 ( -0.873 0.873 2.636) 2.911 22.365 ( -0.501 0.501 2.222) 2.332======================= Grid point 14 (10/35) =======================q-point: (-0.44 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.713 ( 2.659 -2.659 -14.868) 15.336 1.811 ( -2.203 2.203 -0.924) 3.249 2.172 ( -5.278 5.278 10.444) 12.837 2.209 ( 7.823 -7.823 6.444) 12.804 2.426 ( 2.072 -2.072 3.254) 4.379 2.718 ( -1.786 1.786 -2.042) 3.248 2.919 ( 1.091 -1.091 -2.212) 2.697 2.992 ( 2.571 -2.571 3.923) 5.349 3.203 ( -7.979 7.979 -17.166) 20.543 3.231 ( 1.705 -1.705 -1.517) 2.849 3.289 ( 0.034 -0.034 5.138) 5.138 3.528 ( -6.872 6.872 -14.654) 17.583 3.647 ( 5.353 -5.353 -2.498) 7.971 3.735 ( -1.645 1.645 -1.453) 2.742 3.793 ( -0.878 0.878 -1.704) 2.108 4.103 ( 3.533 -3.533 23.944) 24.460 4.227 ( 8.939 -8.939 14.571) 19.290 4.665 ( 2.502 -2.502 3.945) 5.299 5.548 ( 0.725 -0.725 -10.981) 11.029 5.604 ( -3.884 3.884 -0.444) 5.510 5.845 ( -5.029 5.029 0.423) 7.124 5.954 ( -5.557 5.557 -11.679) 14.077 6.033 ( 0.211 -0.211 -2.172) 2.193 6.139 ( 1.490 -1.490 4.493) 4.963 6.150 ( -2.884 2.884 -1.204) 4.253 6.376 ( 1.884 -1.884 3.781) 4.625 6.886 ( -2.415 2.415 -3.608) 4.968 7.165 ( 2.170 -2.170 3.336) 4.533 7.270 ( 3.145 -3.145 2.440) 5.073 7.316 ( 3.084 -3.084 7.562) 8.730 8.362 ( -3.657 3.657 -6.823) 8.562 8.553 ( -4.172 4.172 -5.247) 7.896 8.748 ( 5.427 -5.427 6.768) 10.233 9.750 ( 1.866 -1.866 -0.299) 2.656 9.775 ( 0.415 -0.415 2.536) 2.603 9.951 ( 0.790 -0.790 2.260) 2.521 10.032 ( -3.676 3.676 -4.854) 7.113 10.051 ( -0.317 0.317 -4.044) 4.069 10.311 ( 4.216 -4.216 5.013) 7.789 10.343 ( 2.203 -2.203 10.032) 10.504 10.976 ( -1.447 1.447 -1.412) 2.487 10.979 ( -1.390 1.390 -0.842) 2.138 11.476 ( -0.639 0.639 -1.345) 1.620 11.920 ( -2.982 2.982 -11.719) 12.455 12.011 ( -3.448 3.448 -1.588) 5.128 13.522 ( 0.394 -0.394 1.895) 1.975 20.316 ( -3.097 3.097 -5.576) 7.090 20.595 ( 0.294 -0.294 0.111) 0.431 20.696 ( 3.049 -3.049 6.896) 8.133 21.203 ( -2.439 2.439 -5.507) 6.498 21.270 ( -0.216 0.216 -0.001) 0.306 21.793 ( 2.366 -2.366 4.289) 5.439 21.935 ( 0.809 -0.809 0.497) 1.247 22.378 ( 0.677 -0.677 0.570) 1.115======================= Grid point 15 (11/35) =======================q-point: (-0.33 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.441 ( 7.689 -7.689 -12.601) 16.644 1.637 ( 11.249 -11.249 -6.186) 17.069 2.272 ( -4.101 4.101 6.432) 8.660 2.321 ( 0.524 -0.524 1.420) 1.602 2.453 ( -1.024 1.024 7.252) 7.395 2.723 ( -0.244 0.244 -4.310) 4.323 2.755 ( 8.201 -8.201 -6.008) 13.061 2.898 ( 14.034 -14.034 -11.859) 23.120 2.925 ( 3.453 -3.453 4.565) 6.685 3.201 ( 0.063 -0.063 -2.981) 2.983 3.299 ( 3.951 -3.951 -4.080) 6.919 3.380 ( 0.577 -0.577 -12.720) 12.746 3.760 ( -8.202 8.202 0.748) 11.623 3.787 ( -1.411 1.411 -0.254) 2.012 3.855 ( -6.256 6.256 1.501) 8.973 4.156 ( 8.760 -8.760 14.372) 18.975 4.405 ( -1.282 1.282 17.740) 17.833 4.669 ( -3.661 3.661 4.569) 6.905 5.414 ( -2.121 2.121 -13.794) 14.117 5.623 ( 1.614 -1.614 0.307) 2.303 5.973 ( -7.242 7.242 -10.009) 14.321 6.053 ( -6.716 6.716 6.722) 11.635 6.066 ( -3.931 3.931 -0.476) 5.579 6.214 ( -2.900 2.900 5.462) 6.830 6.228 ( -4.022 4.022 1.382) 5.853 6.407 ( -1.952 1.952 4.481) 5.263 6.915 ( -2.451 2.451 -1.381) 3.731 7.132 ( 3.308 -3.308 1.796) 5.011 7.207 ( 3.372 -3.372 -0.589) 4.804 7.295 ( 5.103 -5.103 4.647) 8.584 8.382 ( -3.843 3.843 -4.732) 7.206 8.585 ( -2.571 2.571 -2.438) 4.377 8.685 ( 5.080 -5.080 3.455) 7.971 9.679 ( 2.854 -2.854 -2.381) 4.686 9.747 ( 3.560 -3.560 0.847) 5.105 9.920 ( 3.633 -3.633 1.112) 5.256 10.051 ( -3.091 3.091 -3.536) 5.623 10.087 ( -5.422 5.422 -3.132) 8.283 10.280 ( 3.157 -3.157 3.903) 5.930 10.436 ( 1.366 -1.366 14.040) 14.172 11.049 ( -5.049 5.049 1.135) 7.231 11.053 ( -4.353 4.353 1.777) 6.408 11.467 ( 0.113 -0.113 -1.232) 1.242 11.823 ( -1.855 1.855 -15.475) 15.696 12.043 ( -0.184 0.184 -0.179) 0.315 13.593 ( -3.659 3.659 3.965) 6.519 20.341 ( -4.042 4.042 -4.185) 7.085 20.590 ( 0.207 -0.207 -0.098) 0.309 20.696 ( 3.564 -3.564 6.268) 8.043 21.202 ( -2.703 2.703 -4.845) 6.172 21.273 ( 0.014 -0.014 0.090) 0.092 21.777 ( 2.933 -2.933 3.472) 5.410 21.892 ( 2.416 -2.416 -1.391) 3.689 22.348 ( 2.036 -2.036 -0.526) 2.927======================= Grid point 16 (12/35) =======================q-point: (-0.22 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.107 ( 12.193 -12.193 -7.879) 18.958 1.275 ( 16.295 -16.295 -3.047) 23.245 2.270 ( 26.135 -26.135 -9.427) 38.144 2.279 ( 2.333 -2.333 -0.236) 3.308 2.414 ( -1.379 1.379 0.965) 2.176 2.454 ( 5.013 -5.013 -1.173) 7.186 2.616 ( 1.402 -1.402 -3.456) 3.984 2.729 ( -3.263 3.263 1.752) 4.936 2.973 ( -1.467 1.467 4.554) 5.005 3.118 ( 1.169 -1.169 -9.234) 9.381 3.152 ( 0.713 -0.713 -3.590) 3.729 3.302 ( 3.986 -3.986 0.607) 5.669 3.810 ( -1.027 1.027 -0.046) 1.454 3.862 ( 0.447 -0.447 3.265) 3.326 4.028 ( -6.587 6.587 1.683) 9.466 4.185 ( 1.733 -1.733 8.670) 9.010 4.297 ( 8.949 -8.949 -4.478) 13.425 5.102 ( -16.090 16.090 15.211) 27.371 5.368 ( -6.146 6.146 -9.921) 13.190 5.582 ( 1.901 -1.901 0.741) 2.789 6.051 ( -7.767 7.767 -5.791) 12.417 6.153 ( -3.336 3.336 0.374) 4.733 6.196 ( -3.131 3.131 1.859) 4.803 6.323 ( -2.603 2.603 2.223) 4.300 6.344 ( -4.468 4.468 1.879) 6.592 6.627 ( -10.307 10.307 6.910) 16.131 6.949 ( -1.283 1.283 -0.322) 1.843 7.066 ( 3.885 -3.885 1.064) 5.597 7.114 ( 3.547 -3.547 -2.220) 5.486 7.196 ( 6.367 -6.367 0.952) 9.055 8.422 ( -3.240 3.240 -2.384) 5.165 8.605 ( -0.106 0.106 0.142) 0.206 8.613 ( 3.605 -3.605 1.211) 5.241 9.589 ( 2.796 -2.796 -2.024) 4.442 9.662 ( 4.167 -4.167 0.153) 5.895 9.819 ( 5.475 -5.475 -0.809) 7.785 10.094 ( -3.194 3.194 -1.769) 4.851 10.206 ( -7.624 7.624 -1.340) 10.865 10.254 ( 2.165 -2.165 1.954) 3.632 10.580 ( 0.613 -0.613 14.813) 14.838 11.185 ( -5.380 5.380 1.714) 7.799 11.203 ( -6.558 6.558 2.554) 9.619 11.449 ( 0.609 -0.609 -0.135) 0.872 11.674 ( -1.604 1.604 -17.215) 17.364 12.012 ( 3.227 -3.227 0.545) 4.597 13.747 ( -5.778 5.778 3.767) 8.998 20.399 ( -4.468 4.468 -2.501) 6.796 20.585 ( 0.102 -0.102 -0.156) 0.213 20.676 ( 3.266 -3.266 3.765) 5.958 21.215 ( -2.237 2.237 -2.679) 4.146 21.271 ( 0.207 -0.207 0.092) 0.306 21.740 ( 3.432 -3.432 2.123) 5.297 21.813 ( 2.699 -2.699 -1.625) 4.149 22.282 ( 3.122 -3.122 -0.814) 4.489======================= Grid point 17 (13/35) =======================q-point: (-0.11 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.749 ( 15.608 -15.608 0.000) 22.073 0.868 ( 18.943 -18.943 0.000) 26.790 1.543 ( 32.777 -32.777 0.000) 46.354 2.232 ( 1.763 -1.763 0.000) 2.493 2.319 ( 5.266 -5.266 0.000) 7.447 2.330 ( 5.492 -5.492 0.000) 7.767 2.711 ( -7.365 7.365 0.000) 10.415 2.824 ( -3.408 3.408 0.000) 4.819 3.043 ( -1.953 1.953 0.000) 2.762 3.048 ( 1.487 -1.487 0.000) 2.103 3.111 ( 0.697 -0.697 0.000) 0.986 3.204 ( 4.869 -4.869 0.000) 6.886 3.829 ( -0.681 0.681 0.000) 0.963 3.853 ( 1.274 -1.274 0.000) 1.802 4.059 ( 8.393 -8.393 0.000) 11.870 4.155 ( -3.970 3.970 0.000) 5.615 4.224 ( 0.054 -0.054 0.000) 0.077 5.425 ( -6.893 6.893 0.000) 9.748 5.567 ( -13.314 13.314 0.000) 18.829 5.567 ( -0.029 0.029 0.000) 0.042 6.168 ( -4.485 4.485 0.000) 6.343 6.210 ( -1.653 1.653 0.000) 2.338 6.301 ( -6.605 6.605 0.000) 9.340 6.403 ( -3.711 3.711 0.000) 5.249 6.447 ( -3.566 3.566 0.000) 5.042 6.892 ( -8.858 8.858 0.000) 12.527 6.962 ( -0.129 0.129 0.000) 0.183 6.991 ( 3.394 -3.394 0.000) 4.800 7.016 ( 3.659 -3.659 0.000) 5.174 7.060 ( 5.861 -5.861 0.000) 8.288 8.469 ( -2.241 2.241 0.000) 3.169 8.558 ( 1.985 -1.985 0.000) 2.808 8.585 ( 1.914 -1.914 0.000) 2.707 9.524 ( 1.901 -1.901 0.000) 2.688 9.578 ( 3.581 -3.581 0.000) 5.065 9.683 ( 5.618 -5.618 0.000) 7.945 10.146 ( -2.292 2.292 0.000) 3.241 10.225 ( 1.383 -1.383 0.000) 1.956 10.389 ( -9.223 9.223 0.000) 13.044 10.674 ( 0.149 -0.149 0.000) 0.211 11.307 ( -4.541 4.541 0.000) 6.422 11.355 ( -4.148 4.148 0.000) 5.867 11.438 ( 0.866 -0.866 0.000) 1.225 11.591 ( -3.183 3.183 0.000) 4.502 11.914 ( 5.831 -5.831 0.000) 8.246 13.898 ( -5.273 5.273 0.000) 7.457 20.479 ( -4.039 4.039 0.000) 5.711 20.582 ( 0.009 -0.009 0.000) 0.013 20.635 ( 2.339 -2.339 0.000) 3.307 21.240 ( -1.238 1.238 0.000) 1.751 21.266 ( 0.275 -0.275 0.000) 0.389 21.671 ( 3.352 -3.352 0.000) 4.740 21.756 ( 1.770 -1.770 0.000) 2.503 22.204 ( 3.215 -3.215 0.000) 4.547======================= Grid point 20 (14/35) =======================q-point: ( 0.22 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.176 ( 0.000 -0.000 22.325) 22.325 1.176 ( 0.000 -0.000 22.325) 22.325 2.057 ( 0.000 -0.000 39.627) 39.627 2.282 ( 0.000 -0.000 3.224) 3.224 2.362 ( -0.000 0.000 -10.874) 10.874 2.362 ( -0.000 0.000 -10.874) 10.874 2.465 ( -0.000 0.000 -2.113) 2.113 2.465 ( -0.000 0.000 -2.113) 2.113 3.124 ( 0.000 -0.000 1.148) 1.148 3.186 ( 0.000 -0.000 4.146) 4.146 3.186 ( 0.000 -0.000 4.146) 4.146 3.188 ( 0.000 -0.000 3.831) 3.831 3.791 ( -0.000 0.000 -2.447) 2.447 3.791 ( -0.000 0.000 -2.447) 2.447 4.170 ( -0.000 0.000 -2.169) 2.169 4.298 ( 0.000 -0.000 17.638) 17.638 4.492 ( 0.000 -0.000 14.948) 14.948 5.263 ( -0.000 0.000 -13.015) 13.015 5.263 ( -0.000 0.000 -13.015) 13.015 5.507 ( -0.000 0.000 -11.326) 11.326 6.117 ( -0.000 0.000 -6.036) 6.036 6.117 ( -0.000 0.000 -6.036) 6.036 6.156 ( -0.000 0.000 -14.829) 14.829 6.300 ( -0.000 0.000 -5.598) 5.598 6.300 ( -0.000 0.000 -5.598) 5.598 6.868 ( -0.000 0.000 -9.451) 9.451 6.897 ( -0.000 0.000 -5.520) 5.520 7.122 ( 0.000 -0.000 8.389) 8.389 7.162 ( 0.000 -0.000 10.213) 10.213 7.162 ( 0.000 -0.000 10.213) 10.213 8.397 ( -0.000 0.000 -6.072) 6.072 8.397 ( -0.000 0.000 -6.072) 6.072 8.844 ( 0.000 -0.000 13.451) 13.451 9.618 ( 0.000 -0.000 1.205) 1.205 9.664 ( 0.000 -0.000 6.425) 6.425 9.664 ( 0.000 -0.000 6.425) 6.425 10.035 ( -0.000 0.000 -6.546) 6.546 10.315 ( 0.000 -0.000 4.924) 4.924 10.671 ( -0.000 0.000 -0.290) 0.290 10.671 ( -0.000 0.000 -0.290) 0.290 11.244 ( -0.000 0.000 -7.452) 7.452 11.405 ( -0.000 0.000 -9.573) 9.573 11.416 ( 0.000 -0.000 0.166) 0.166 11.416 ( 0.000 -0.000 0.166) 0.166 11.421 ( -0.000 0.000 -12.236) 12.236 13.929 ( -0.000 0.000 -4.261) 4.261 20.369 ( -0.000 0.000 -7.481) 7.481 20.607 ( 0.000 -0.000 0.824) 0.824 20.607 ( 0.000 -0.000 0.824) 0.824 21.248 ( -0.000 0.000 -0.356) 0.356 21.248 ( -0.000 0.000 -0.356) 0.356 21.717 ( 0.000 -0.000 4.161) 4.161 21.868 ( 0.000 -0.000 5.888) 5.888 22.281 ( 0.000 -0.000 5.840) 5.840======================= Grid point 21 (15/35) =======================q-point: ( 0.33 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.430 ( -4.575 4.575 12.351) 13.943 1.436 ( -4.143 4.143 16.907) 17.894 2.128 ( 1.729 -1.729 -15.308) 15.502 2.192 ( -4.873 4.873 -12.437) 14.219 2.378 ( -4.033 4.033 0.313) 5.713 2.485 ( -3.276 3.276 5.258) 7.008 2.533 ( -0.839 0.839 7.063) 7.162 2.633 ( -8.665 8.665 17.751) 21.570 3.073 ( 4.240 -4.240 2.221) 6.394 3.184 ( 3.459 -3.459 7.239) 8.737 3.249 ( -0.820 0.820 3.771) 3.945 3.276 ( -2.343 2.343 3.571) 4.871 3.763 ( -0.072 0.072 -2.707) 2.709 3.807 ( -2.870 2.870 -1.285) 4.258 4.090 ( 4.720 -4.720 -3.734) 7.649 4.500 ( 0.725 -0.725 17.406) 17.436 4.598 ( 5.237 -5.237 18.117) 19.573 4.986 ( 10.374 -10.374 -16.678) 22.213 5.179 ( -5.306 5.306 -11.356) 13.612 5.456 ( -3.980 3.980 -4.450) 7.175 5.939 ( 2.021 -2.021 -12.882) 13.195 6.054 ( -0.884 0.884 -6.427) 6.547 6.065 ( 0.265 -0.265 -9.344) 9.351 6.230 ( 1.611 -1.611 -3.862) 4.484 6.267 ( -1.570 1.570 -4.309) 4.848 6.677 ( 6.591 -6.591 -9.603) 13.383 6.827 ( -0.713 0.713 -7.542) 7.609 7.200 ( 1.198 -1.198 8.699) 8.862 7.292 ( -0.574 0.574 11.152) 11.182 7.297 ( -0.903 0.903 10.536) 10.613 8.321 ( -0.160 0.160 -7.964) 7.967 8.347 ( -2.354 2.354 -7.914) 8.585 8.964 ( 3.173 -3.173 14.111) 14.807 9.629 ( -0.969 0.969 0.637) 1.511 9.741 ( -0.563 0.563 6.115) 6.167 9.767 ( -2.775 2.775 4.539) 6.000 9.966 ( -0.636 0.636 -6.926) 6.984 10.364 ( 0.908 -0.908 5.663) 5.806 10.505 ( 10.993 -10.993 1.706) 15.639 10.614 ( 4.359 -4.359 0.524) 6.186 11.129 ( 2.128 -2.128 -7.987) 8.535 11.181 ( 5.121 -5.121 -9.295) 11.783 11.386 ( -2.690 2.690 -3.069) 4.888 11.536 ( -10.915 10.915 -7.107) 16.993 11.561 ( -9.073 9.073 -3.803) 13.383 13.823 ( 4.720 -4.720 -3.859) 7.711 20.286 ( -0.003 0.003 -7.015) 7.015 20.613 ( 0.217 -0.217 0.706) 0.769 20.648 ( -2.402 2.402 1.166) 3.592 21.224 ( 1.507 -1.507 -0.994) 2.352 21.247 ( -0.265 0.265 -0.289) 0.473 21.781 ( -1.500 1.500 3.836) 4.383 21.921 ( 1.056 -1.056 6.072) 6.253 22.346 ( -0.165 0.165 5.149) 5.154======================= Grid point 22 (16/35) =======================q-point: ( 0.44 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.577 ( -6.814 6.814 -11.633) 15.106 1.711 ( -3.314 3.314 15.245) 15.949 2.033 ( -0.647 0.647 3.980) 4.084 2.288 ( -16.785 16.785 -12.394) 26.778 2.472 ( -1.768 1.768 4.060) 4.768 2.528 ( 1.268 -1.268 0.148) 1.800 2.612 ( -1.958 1.958 0.357) 2.792 2.883 ( -4.330 4.330 -0.043) 6.124 3.034 ( 2.437 -2.437 5.607) 6.581 3.264 ( -0.655 0.655 8.009) 8.062 3.316 ( -1.813 1.813 2.791) 3.790 3.335 ( 0.121 -0.121 1.835) 1.843 3.736 ( -0.195 0.195 -2.608) 2.623 3.883 ( -0.765 0.765 8.124) 8.196 3.896 ( 6.743 -6.743 -6.097) 11.319 4.487 ( 11.745 -11.745 -3.847) 17.050 4.606 ( 10.476 -10.476 12.455) 19.356 4.768 ( -0.374 0.374 13.624) 13.634 5.251 ( -9.627 9.627 -6.413) 15.050 5.509 ( -2.903 2.903 -3.938) 5.689 5.792 ( -1.274 1.274 -10.915) 11.062 5.898 ( 4.457 -4.457 -10.675) 12.397 6.025 ( -2.264 2.264 -4.857) 5.817 6.143 ( 2.894 -2.894 -2.808) 4.964 6.248 ( 0.206 -0.206 -4.008) 4.019 6.460 ( 4.350 -4.350 -3.457) 7.057 6.769 ( -2.358 2.358 -8.722) 9.338 7.256 ( 1.899 -1.899 7.391) 7.864 7.401 ( 1.732 -1.732 8.870) 9.202 7.418 ( 0.939 -0.939 12.050) 12.123 8.239 ( -1.354 1.354 -9.025) 9.226 8.325 ( -4.524 4.524 -9.669) 11.593 9.008 ( 5.859 -5.859 11.767) 14.391 9.674 ( -3.146 3.146 -0.914) 4.542 9.803 ( 0.364 -0.364 3.489) 3.526 9.881 ( -2.837 2.837 4.859) 6.301 9.920 ( -1.613 1.613 -5.207) 5.684 10.284 ( 9.059 -9.059 1.905) 12.952 10.428 ( 1.655 -1.655 7.777) 8.121 10.523 ( 4.943 -4.943 2.281) 7.354 10.998 ( 1.791 -1.791 -6.974) 7.419 11.004 ( 2.306 -2.306 -7.325) 8.018 11.413 ( -2.161 2.161 -1.903) 3.600 11.663 ( -8.747 8.747 -10.339) 16.122 11.720 ( -8.820 8.820 -3.579) 12.977 13.674 ( 5.328 -5.328 -1.755) 7.736 20.224 ( -0.946 0.946 -5.905) 6.054 20.613 ( 0.413 -0.413 0.469) 0.749 20.726 ( -2.507 2.507 2.867) 4.559 21.166 ( 1.720 -1.720 -2.850) 3.747 21.253 ( -0.446 0.446 -0.166) 0.652 21.850 ( -0.808 0.808 3.470) 3.653 21.958 ( 1.172 -1.172 4.892) 5.165 22.392 ( 0.266 -0.266 3.261) 3.283======================= Grid point 23 (17/35) =======================q-point: ( 0.56 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.521 ( -4.337 4.337 -16.785) 17.871 1.836 ( 3.273 -3.273 5.589) 7.257 2.194 ( -3.748 3.748 11.661) 12.809 2.467 ( 6.218 -6.218 6.659) 11.030 2.509 ( 2.264 -2.264 2.498) 4.061 2.636 ( -22.846 22.846 -8.658) 33.449 2.643 ( -2.873 2.873 -2.212) 4.626 2.944 ( -3.124 3.124 -2.396) 5.026 3.084 ( 0.463 -0.463 6.510) 6.543 3.271 ( -0.318 0.318 -11.777) 11.785 3.290 ( 4.420 -4.420 -1.239) 6.373 3.342 ( -0.138 0.138 3.469) 3.475 3.692 ( 1.053 -1.053 -3.551) 3.850 3.753 ( -0.049 0.049 -3.074) 3.075 3.843 ( 11.536 -11.536 -0.467) 16.322 4.377 ( -0.621 0.621 15.543) 15.568 4.577 ( 8.588 -8.588 14.931) 19.247 4.841 ( 6.507 -6.507 8.988) 12.863 5.416 ( 1.412 -1.412 -15.894) 16.019 5.429 ( -10.061 10.061 -2.294) 14.412 5.718 ( -1.866 1.866 -10.723) 11.043 5.807 ( -3.162 3.162 3.957) 5.971 6.047 ( 1.325 -1.325 -1.747) 2.562 6.053 ( -2.040 2.040 -2.744) 3.981 6.185 ( 0.781 -0.781 -2.375) 2.619 6.408 ( 0.479 -0.479 -0.566) 0.883 6.756 ( -4.251 4.251 -5.998) 8.492 7.274 ( 2.912 -2.912 5.223) 6.652 7.401 ( 4.988 -4.988 4.645) 8.446 7.500 ( 3.664 -3.664 11.013) 12.171 8.204 ( -3.702 3.702 -6.918) 8.676 8.343 ( -6.883 6.883 -9.140) 13.352 8.966 ( 7.250 -7.250 7.120) 12.483 9.741 ( -3.862 3.862 -1.332) 5.622 9.791 ( 1.713 -1.713 -0.649) 2.508 9.926 ( -2.108 2.108 -1.970) 3.573 9.988 ( -1.173 1.173 5.423) 5.671 10.119 ( 7.117 -7.117 0.527) 10.079 10.451 ( 4.323 -4.323 2.959) 6.792 10.492 ( 1.186 -1.186 9.842) 9.984 10.915 ( -0.708 0.708 -5.238) 5.333 10.931 ( -0.994 0.994 -3.142) 3.442 11.437 ( -1.561 1.561 -1.244) 2.534 11.689 ( -4.966 4.966 -12.106) 13.995 11.865 ( -7.318 7.318 -2.461) 10.638 13.573 ( 2.872 -2.872 0.478) 4.089 20.201 ( -2.109 2.109 -4.341) 5.267 20.606 ( 0.498 -0.498 0.223) 0.739 20.810 ( -0.442 0.442 5.845) 5.878 21.096 ( -0.032 0.032 -5.701) 5.701 21.262 ( -0.453 0.453 -0.048) 0.643 21.885 ( 1.069 -1.069 3.316) 3.644 21.970 ( 1.486 -1.486 2.205) 3.046 22.405 ( 0.836 -0.836 1.336) 1.784======================= Grid point 24 (18/35) =======================q-point: (-0.33 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.424 ( 0.869 -0.869 -8.314) 8.404 1.728 ( 5.484 -5.484 -4.099) 8.773 2.371 ( -0.362 0.362 6.435) 6.455 2.418 ( 6.876 -6.876 9.454) 13.562 2.476 ( -0.810 0.810 0.245) 1.171 2.676 ( -1.049 1.049 -1.385) 2.030 2.875 ( -2.159 2.159 -3.712) 4.806 2.920 ( 3.730 -3.730 -4.116) 6.691 3.074 ( 5.916 -5.916 3.357) 9.015 3.183 ( 1.303 -1.303 -2.499) 3.105 3.209 ( -4.887 4.887 -11.493) 13.411 3.400 ( 0.050 -0.050 3.153) 3.154 3.586 ( 2.146 -2.146 -1.721) 3.489 3.717 ( -5.111 5.111 -0.165) 7.229 3.755 ( -1.664 1.664 -1.327) 2.702 4.515 ( 8.661 -8.661 11.043) 16.492 4.658 ( -2.469 2.469 22.656) 22.924 4.693 ( 9.627 -9.627 -1.423) 13.689 5.187 ( -0.483 0.483 -19.758) 19.769 5.596 ( -5.084 5.084 -0.199) 7.193 5.727 ( -6.271 6.271 -6.130) 10.781 5.994 ( -0.561 0.561 -1.019) 1.292 6.007 ( -6.410 6.410 10.352) 13.760 6.131 ( -4.855 4.855 -0.464) 6.881 6.179 ( -2.666 2.666 -2.624) 4.593 6.388 ( -0.090 0.090 -1.551) 1.556 6.819 ( -4.666 4.666 -1.685) 6.810 7.243 ( 3.898 -3.898 2.989) 6.271 7.305 ( 5.586 -5.586 0.292) 7.906 7.482 ( 6.256 -6.256 5.377) 10.353 8.245 ( -4.642 4.642 -3.041) 7.235 8.432 ( -7.493 7.493 -4.158) 11.384 8.856 ( 7.220 -7.220 2.634) 10.545 9.729 ( 2.980 -2.980 -0.989) 4.329 9.796 ( -0.990 0.990 -0.217) 1.417 9.965 ( -3.285 3.285 -1.283) 4.819 9.999 ( 2.616 -2.616 -0.967) 3.824 10.022 ( 2.565 -2.565 2.757) 4.556 10.390 ( 3.783 -3.783 1.926) 5.686 10.598 ( 0.144 -0.144 11.386) 11.388 10.922 ( -4.667 4.667 -4.035) 7.735 10.970 ( -3.803 3.803 -0.100) 5.379 11.456 ( -0.656 0.656 0.377) 1.001 11.628 ( -1.639 1.639 -11.358) 11.592 11.981 ( -4.632 4.632 -0.899) 6.611 13.565 ( -1.223 1.223 1.342) 2.189 20.222 ( -3.208 3.208 -2.381) 5.123 20.597 ( 0.455 -0.455 0.041) 0.645 20.846 ( 3.730 -3.730 5.905) 7.919 21.068 ( -3.783 3.783 -5.639) 7.773 21.270 ( -0.285 0.285 0.016) 0.403 21.880 ( 2.369 -2.369 2.985) 4.487 21.934 ( 2.611 -2.611 -0.668) 3.753 22.387 ( 1.569 -1.569 0.200) 2.228======================= Grid point 25 (19/35) =======================q-point: (-0.22 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.287 ( 7.476 -7.476 0.000) 10.573 1.544 ( 9.580 -9.580 0.000) 13.549 2.340 ( 3.070 -3.070 0.000) 4.341 2.378 ( 0.333 -0.333 0.000) 0.471 2.533 ( 0.663 -0.663 0.000) 0.938 2.670 ( -1.295 1.295 0.000) 1.831 2.727 ( 8.300 -8.300 0.000) 11.737 2.740 ( 17.003 -17.003 0.000) 24.046 2.999 ( 1.793 -1.793 0.000) 2.536 3.074 ( 2.153 -2.153 0.000) 3.045 3.148 ( 0.876 -0.876 0.000) 1.239 3.369 ( 1.985 -1.985 0.000) 2.808 3.781 ( -1.454 1.454 0.000) 2.057 3.782 ( -9.850 9.850 0.000) 13.930 3.874 ( -7.775 7.775 0.000) 10.996 4.391 ( 10.036 -10.036 0.000) 14.192 4.452 ( 8.297 -8.297 0.000) 11.734 4.963 ( -9.058 9.058 0.000) 12.810 5.097 ( -6.321 6.321 0.000) 8.940 5.626 ( 1.330 -1.330 0.000) 1.881 5.842 ( -7.360 7.360 0.000) 10.408 6.059 ( -4.737 4.737 0.000) 6.699 6.159 ( -1.865 1.865 0.000) 2.638 6.243 ( -5.244 5.244 0.000) 7.415 6.278 ( -4.440 4.440 0.000) 6.279 6.440 ( -7.588 7.588 0.000) 10.731 6.899 ( -3.129 3.129 0.000) 4.426 7.172 ( 4.302 -4.302 0.000) 6.085 7.186 ( 4.545 -4.545 0.000) 6.428 7.357 ( 7.151 -7.151 0.000) 10.112 8.327 ( -4.135 4.135 0.000) 5.848 8.552 ( -4.605 4.605 0.000) 6.512 8.724 ( 5.760 -5.760 0.000) 8.145 9.649 ( 3.469 -3.469 0.000) 4.906 9.753 ( 3.876 -3.876 0.000) 5.481 9.943 ( 5.339 -5.339 0.000) 7.550 10.010 ( -3.109 3.109 0.000) 4.397 10.052 ( -5.426 5.426 0.000) 7.673 10.325 ( 3.129 -3.129 0.000) 4.426 10.678 ( -0.046 0.046 0.000) 0.065 11.040 ( -7.858 7.858 0.000) 11.112 11.075 ( -5.258 5.258 0.000) 7.436 11.470 ( 0.247 -0.247 0.000) 0.350 11.556 ( 0.331 -0.331 0.000) 0.468 12.039 ( -0.900 0.900 0.000) 1.273 13.644 ( -4.807 4.807 0.000) 6.798 20.290 ( -4.059 4.059 0.000) 5.740 20.588 ( 0.306 -0.306 0.000) 0.433 20.783 ( 4.299 -4.299 0.000) 6.080 21.129 ( -3.845 3.845 0.000) 5.438 21.274 ( -0.024 0.024 0.000) 0.034 21.843 ( 3.999 -3.999 0.000) 5.656 21.855 ( 2.341 -2.341 0.000) 3.311 22.342 ( 2.529 -2.529 0.000) 3.577======================= Grid point 30 (20/35) =======================q-point: ( 0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.379 ( -0.000 0.000 -14.008) 14.008 1.379 ( -0.000 0.000 -14.008) 14.008 2.049 ( 0.000 -0.000 0.933) 0.933 2.049 ( 0.000 -0.000 0.933) 0.933 2.348 ( 0.000 -0.000 2.603) 2.603 2.604 ( 0.000 -0.000 5.778) 5.778 2.604 ( 0.000 -0.000 5.778) 5.778 2.618 ( 0.000 -0.000 6.772) 6.772 3.149 ( 0.000 -0.000 1.032) 1.032 3.279 ( 0.000 -0.000 4.084) 4.084 3.279 ( 0.000 -0.000 4.084) 4.084 3.417 ( 0.000 -0.000 22.630) 22.630 3.732 ( -0.000 0.000 -2.596) 2.596 3.732 ( -0.000 0.000 -2.596) 2.596 4.124 ( -0.000 0.000 -1.847) 1.847 4.705 ( 0.000 -0.000 18.557) 18.557 4.812 ( 0.000 -0.000 7.260) 7.260 4.972 ( -0.000 0.000 -12.318) 12.318 4.972 ( -0.000 0.000 -12.318) 12.318 5.361 ( 0.000 -0.000 3.135) 3.135 5.805 ( -0.000 0.000 -16.469) 16.469 5.971 ( -0.000 0.000 -6.229) 6.229 5.971 ( -0.000 0.000 -6.229) 6.229 6.215 ( -0.000 0.000 -2.429) 2.429 6.215 ( -0.000 0.000 -2.429) 2.429 6.600 ( -0.000 0.000 -14.502) 14.502 6.746 ( -0.000 0.000 -7.803) 7.803 7.313 ( 0.000 -0.000 8.279) 8.279 7.414 ( 0.000 -0.000 12.397) 12.397 7.414 ( 0.000 -0.000 12.397) 12.397 8.225 ( -0.000 0.000 -9.461) 9.461 8.225 ( -0.000 0.000 -9.461) 9.461 9.168 ( 0.000 -0.000 15.085) 15.085 9.599 ( -0.000 0.000 -2.837) 2.837 9.798 ( 0.000 -0.000 5.393) 5.393 9.798 ( 0.000 -0.000 5.393) 5.393 9.884 ( -0.000 0.000 -6.618) 6.618 10.441 ( 0.000 -0.000 6.453) 6.453 10.659 ( -0.000 0.000 -0.757) 0.757 10.659 ( -0.000 0.000 -0.757) 0.757 11.054 ( -0.000 0.000 -9.393) 9.393 11.121 ( -0.000 0.000 -14.109) 14.109 11.247 ( -0.000 0.000 -4.231) 4.231 11.422 ( 0.000 -0.000 0.369) 0.369 11.422 ( 0.000 -0.000 0.369) 0.369 13.825 ( -0.000 0.000 -4.770) 4.770 20.215 ( -0.000 0.000 -6.079) 6.079 20.623 ( 0.000 -0.000 0.594) 0.594 20.623 ( 0.000 -0.000 0.594) 0.594 21.241 ( -0.000 0.000 -0.234) 0.234 21.241 ( -0.000 0.000 -0.234) 0.234 21.800 ( 0.000 -0.000 3.149) 3.149 21.998 ( 0.000 -0.000 5.396) 5.396 22.403 ( 0.000 -0.000 4.850) 4.850======================= Grid point 31 (21/35) =======================q-point: ( 0.44 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.201 ( -6.748 6.748 -26.235) 27.917 1.384 ( -20.885 20.885 -19.191) 35.223 2.126 ( 0.435 -0.435 11.325) 11.342 2.147 ( 0.118 -0.118 11.764) 11.765 2.422 ( -3.900 3.900 2.114) 5.907 2.518 ( 2.487 -2.487 -3.370) 4.871 2.636 ( 1.195 -1.195 1.592) 2.322 2.777 ( -5.183 5.183 -0.759) 7.369 3.134 ( 1.827 -1.827 2.883) 3.871 3.327 ( -0.427 0.427 3.500) 3.552 3.339 ( -1.118 1.118 2.167) 2.682 3.483 ( 9.340 -9.340 8.892) 15.923 3.707 ( -0.128 0.128 -2.041) 2.049 3.913 ( -7.795 7.795 15.418) 18.954 4.009 ( 7.563 -7.563 -3.207) 11.166 4.633 ( 10.344 -10.344 -11.900) 18.858 4.877 ( 2.671 -2.671 8.117) 8.953 4.922 ( -1.664 1.664 11.630) 11.866 4.960 ( -8.763 8.763 -7.597) 14.535 5.472 ( 0.965 -0.965 7.231) 7.359 5.630 ( -1.254 1.254 -13.551) 13.667 5.894 ( 2.184 -2.184 -4.566) 5.512 5.928 ( -1.561 1.561 -4.398) 4.921 6.174 ( 1.793 -1.793 -1.550) 2.972 6.186 ( 0.071 -0.071 -4.293) 4.294 6.444 ( -0.502 0.502 -11.011) 11.034 6.646 ( 0.689 -0.689 -7.427) 7.490 7.376 ( 1.580 -1.580 6.477) 6.851 7.546 ( 0.960 -0.960 11.717) 11.795 7.562 ( -0.519 0.519 13.180) 13.200 8.114 ( -0.317 0.317 -10.490) 10.500 8.133 ( -1.981 1.981 -11.345) 11.686 9.266 ( 5.045 -5.045 11.891) 13.868 9.586 ( -2.154 2.154 -3.166) 4.394 9.815 ( 0.044 -0.044 -3.825) 3.825 9.868 ( -1.154 1.154 2.705) 3.159 9.878 ( -2.349 2.349 4.521) 5.610 10.485 ( 4.572 -4.572 4.111) 7.662 10.561 ( 4.605 -4.605 4.073) 7.681 10.620 ( 2.611 -2.611 0.028) 3.693 10.940 ( 0.889 -0.889 -8.835) 8.924 10.952 ( 1.443 -1.443 -10.010) 10.216 11.298 ( -5.512 5.512 -3.492) 8.541 11.455 ( -2.904 2.904 -1.347) 4.322 11.509 ( -6.721 6.721 -1.256) 9.588 13.742 ( 3.025 -3.025 -3.094) 5.280 20.157 ( -0.133 0.133 -4.345) 4.349 20.625 ( 0.279 -0.279 0.381) 0.549 20.668 ( -3.286 3.286 0.629) 4.689 21.207 ( 2.687 -2.687 -0.531) 3.837 21.243 ( -0.299 0.299 -0.136) 0.444 21.849 ( -1.525 1.525 2.208) 3.087 22.039 ( 1.065 -1.065 4.115) 4.381 22.441 ( 0.677 -0.677 3.195) 3.336======================= Grid point 32 (22/35) =======================q-point: ( 0.56 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.169 ( -10.908 10.908 -14.813) 21.387 1.843 ( -27.213 27.213 -1.960) 38.536 2.136 ( 6.164 -6.164 -1.396) 8.829 2.250 ( -1.619 1.619 8.378) 8.686 2.540 ( -4.139 4.139 1.738) 6.107 2.568 ( -6.516 6.516 5.531) 10.747 2.585 ( 2.571 -2.571 -2.155) 4.227 2.814 ( -1.582 1.582 -5.597) 6.027 3.153 ( 0.287 -0.287 3.874) 3.895 3.311 ( 8.787 -8.787 -1.128) 12.478 3.350 ( 1.389 -1.389 -0.187) 1.973 3.371 ( -0.111 0.111 2.153) 2.159 3.697 ( -0.263 0.263 -0.616) 0.720 3.780 ( 7.991 -7.991 -3.707) 11.893 4.101 ( 9.696 -9.696 4.544) 14.445 4.428 ( -3.883 3.883 3.889) 6.729 4.867 ( 4.151 -4.151 6.378) 8.669 5.077 ( 2.639 -2.639 11.863) 12.436 5.147 ( -12.245 12.245 -2.561) 17.505 5.338 ( 6.055 -6.055 -9.215) 12.579 5.567 ( -0.439 0.439 -9.742) 9.762 5.849 ( 0.964 -0.964 7.281) 7.408 5.946 ( -3.228 3.228 -1.952) 4.965 6.105 ( 3.160 -3.160 -0.834) 4.547 6.115 ( -1.012 1.012 -8.323) 8.445 6.409 ( -0.659 0.659 -1.105) 1.446 6.595 ( -3.389 3.389 -5.175) 7.053 7.386 ( 2.559 -2.559 3.475) 5.018 7.582 ( 5.606 -5.606 6.250) 10.095 7.697 ( 2.446 -2.446 11.876) 12.370 8.050 ( -3.450 3.450 -6.624) 8.227 8.083 ( -6.065 6.065 -10.984) 13.937 9.210 ( 8.195 -8.195 5.390) 12.782 9.628 ( -4.062 4.062 -1.779) 6.014 9.784 ( -0.383 0.383 -2.270) 2.333 9.908 ( -0.083 0.083 1.467) 1.471 9.991 ( -3.294 3.294 3.497) 5.825 10.318 ( 9.429 -9.429 0.853) 13.361 10.558 ( 3.394 -3.394 0.829) 4.871 10.608 ( 0.370 -0.370 7.946) 7.963 10.836 ( 0.151 -0.151 -7.356) 7.359 10.870 ( -0.917 0.917 -3.840) 4.053 11.368 ( -3.707 3.707 -1.821) 5.549 11.498 ( -3.233 3.233 -3.741) 5.908 11.663 ( -8.387 8.387 -1.362) 11.939 13.645 ( 3.523 -3.523 -0.733) 5.036 20.131 ( -0.942 0.942 -2.267) 2.629 20.620 ( 0.492 -0.492 0.164) 0.714 20.773 ( -5.135 5.135 1.180) 7.357 21.118 ( 4.327 -4.327 -1.220) 6.240 21.251 ( -0.490 0.490 -0.046) 0.695 21.901 ( -1.247 1.247 1.164) 2.112 22.040 ( 1.957 -1.957 2.136) 3.496 22.444 ( 1.244 -1.244 1.228) 2.146======================= Grid point 33 (23/35) =======================q-point: (-0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.303 ( -7.014 7.014 0.000) 9.919 1.879 ( 9.945 -9.945 0.000) 14.064 2.369 ( -4.216 4.216 0.000) 5.963 2.490 ( -25.216 25.216 0.000) 35.661 2.493 ( 3.679 -3.679 0.000) 5.204 2.632 ( -2.855 2.855 0.000) 4.037 2.661 ( 7.472 -7.472 0.000) 10.567 2.879 ( -12.632 12.632 0.000) 17.864 3.100 ( 8.497 -8.497 0.000) 12.016 3.175 ( 0.228 -0.228 0.000) 0.323 3.260 ( 6.623 -6.623 0.000) 9.366 3.392 ( -0.670 0.670 0.000) 0.947 3.647 ( 0.483 -0.483 0.000) 0.683 3.717 ( -1.221 1.221 0.000) 1.727 3.817 ( 13.967 -13.967 0.000) 19.753 4.599 ( -4.007 4.007 0.000) 5.667 4.844 ( 4.161 -4.161 0.000) 5.885 4.979 ( 9.871 -9.871 0.000) 13.960 5.091 ( 7.782 -7.782 0.000) 11.005 5.402 ( -11.282 11.282 0.000) 15.955 5.566 ( -4.991 4.991 0.000) 7.059 5.954 ( -4.777 4.777 0.000) 6.756 6.022 ( -4.462 4.462 0.000) 6.310 6.026 ( 3.175 -3.175 0.000) 4.490 6.088 ( -1.624 1.624 0.000) 2.297 6.394 ( 1.086 -1.086 0.000) 1.536 6.685 ( -6.108 6.108 0.000) 8.638 7.341 ( 3.256 -3.256 0.000) 4.605 7.457 ( 7.466 -7.466 0.000) 10.559 7.658 ( 6.192 -6.192 0.000) 8.756 8.117 ( -5.097 5.097 0.000) 7.208 8.206 ( -9.574 9.574 0.000) 13.540 9.049 ( 8.559 -8.559 0.000) 12.104 9.717 ( -4.560 4.560 0.000) 6.449 9.770 ( 1.036 -1.036 0.000) 1.465 9.917 ( -0.685 0.685 0.000) 0.969 10.063 ( -0.769 0.769 0.000) 1.087 10.126 ( 8.029 -8.029 0.000) 11.355 10.485 ( 3.787 -3.787 0.000) 5.356 10.671 ( -0.199 0.199 0.000) 0.281 10.801 ( -2.317 2.317 0.000) 3.277 10.894 ( -2.738 2.738 0.000) 3.872 11.429 ( -2.438 2.438 0.000) 3.448 11.524 ( -1.957 1.957 0.000) 2.768 11.836 ( -7.628 7.628 0.000) 10.788 13.579 ( 1.914 -1.914 0.000) 2.706 20.151 ( -2.059 2.059 0.000) 2.911 20.609 ( 0.560 -0.560 0.000) 0.791 20.908 ( -5.886 5.886 0.000) 8.324 20.999 ( 5.240 -5.240 0.000) 7.411 21.262 ( -0.484 0.484 0.000) 0.685 21.921 ( 0.186 -0.186 0.000) 0.263 21.998 ( 2.879 -2.879 0.000) 4.072 22.420 ( 1.349 -1.349 0.000) 1.908======================= Grid point 40 (24/35) =======================q-point: ( 0.44 0.44 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.806 ( -0.000 0.000 -25.020) 25.020 0.806 ( -0.000 0.000 -25.020) 25.020 2.256 ( 0.000 -0.000 9.007) 9.007 2.256 ( 0.000 -0.000 9.007) 9.007 2.389 ( 0.000 -0.000 0.973) 0.973 2.586 ( -0.000 0.000 -3.315) 3.315 2.658 ( -0.000 0.000 -0.531) 0.531 2.658 ( -0.000 0.000 -0.531) 0.531 3.166 ( 0.000 -0.000 0.415) 0.415 3.356 ( 0.000 -0.000 2.423) 2.423 3.356 ( 0.000 -0.000 2.423) 2.423 3.686 ( -0.000 0.000 -1.349) 1.349 3.686 ( -0.000 0.000 -1.349) 1.349 3.994 ( 0.000 -0.000 22.631) 22.631 4.095 ( -0.000 0.000 -0.718) 0.718 4.689 ( -0.000 0.000 -12.289) 12.289 4.769 ( -0.000 0.000 -5.180) 5.180 4.769 ( -0.000 0.000 -5.180) 5.180 5.094 ( 0.000 -0.000 16.646) 16.646 5.448 ( -0.000 0.000 -15.902) 15.902 5.683 ( 0.000 -0.000 18.674) 18.674 5.871 ( -0.000 0.000 -2.480) 2.480 5.871 ( -0.000 0.000 -2.480) 2.480 6.182 ( -0.000 0.000 -0.726) 0.726 6.182 ( -0.000 0.000 -0.726) 0.726 6.243 ( -0.000 0.000 -16.557) 16.557 6.602 ( -0.000 0.000 -4.082) 4.082 7.452 ( 0.000 -0.000 3.593) 3.593 7.693 ( 0.000 -0.000 12.433) 12.433 7.693 ( 0.000 -0.000 12.433) 12.433 7.990 ( -0.000 0.000 -11.398) 11.398 7.990 ( -0.000 0.000 -11.398) 11.398 9.445 ( 0.000 -0.000 8.041) 8.041 9.529 ( -0.000 0.000 -2.315) 2.315 9.772 ( -0.000 0.000 -2.927) 2.927 9.884 ( 0.000 -0.000 2.128) 2.128 9.884 ( 0.000 -0.000 2.128) 2.128 10.591 ( 0.000 -0.000 6.440) 6.440 10.643 ( -0.000 0.000 -0.456) 0.456 10.643 ( -0.000 0.000 -0.456) 0.456 10.854 ( -0.000 0.000 -7.795) 7.795 10.860 ( -0.000 0.000 -7.677) 7.677 11.205 ( -0.000 0.000 -0.382) 0.382 11.429 ( 0.000 -0.000 0.198) 0.198 11.429 ( 0.000 -0.000 0.198) 0.198 13.743 ( -0.000 0.000 -2.181) 2.181 20.119 ( -0.000 0.000 -2.314) 2.314 20.632 ( 0.000 -0.000 0.198) 0.198 20.632 ( 0.000 -0.000 0.198) 0.198 21.238 ( -0.000 0.000 -0.069) 0.069 21.238 ( -0.000 0.000 -0.069) 0.069 21.848 ( 0.000 -0.000 1.154) 1.154 22.086 ( 0.000 -0.000 2.191) 2.191 22.479 ( 0.000 -0.000 1.838) 1.838======================= Grid point 41 (25/35) =======================q-point: (-0.44 -0.56 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.800 ( -11.828 11.828 0.000) 16.728 1.094 ( -31.584 31.584 0.000) 44.666 2.290 ( 0.726 -0.726 0.000) 1.026 2.388 ( 10.959 -10.959 0.000) 15.498 2.397 ( -7.527 7.527 0.000) 10.645 2.453 ( -4.129 4.129 0.000) 5.839 2.629 ( 1.955 -1.955 0.000) 2.765 2.747 ( -3.594 3.594 0.000) 5.083 3.171 ( -0.215 0.215 0.000) 0.305 3.367 ( 0.346 -0.346 0.000) 0.490 3.375 ( -0.350 0.350 0.000) 0.495 3.538 ( 10.155 -10.155 0.000) 14.362 3.682 ( -0.363 0.363 0.000) 0.514 3.969 ( 9.185 -9.185 0.000) 12.990 4.267 ( -8.833 8.833 0.000) 12.492 4.405 ( 12.070 -12.070 0.000) 17.069 4.857 ( -4.913 4.913 0.000) 6.948 4.873 ( -10.298 10.298 0.000) 14.564 5.248 ( 2.303 -2.303 0.000) 3.257 5.290 ( -1.348 1.348 0.000) 1.906 5.649 ( 9.131 -9.131 0.000) 12.913 5.878 ( -1.823 1.823 0.000) 2.578 5.969 ( -4.486 4.486 0.000) 6.344 6.003 ( 5.657 -5.657 0.000) 8.000 6.157 ( 1.841 -1.841 0.000) 2.604 6.304 ( -6.454 6.454 0.000) 9.127 6.558 ( 1.416 -1.416 0.000) 2.003 7.453 ( 1.630 -1.630 0.000) 2.305 7.748 ( 4.266 -4.266 0.000) 6.033 7.853 ( -5.001 5.001 0.000) 7.072 7.863 ( 2.629 -2.629 0.000) 3.717 7.926 ( -2.859 2.859 0.000) 4.043 9.413 ( 6.446 -6.446 0.000) 9.116 9.543 ( -2.444 2.444 0.000) 3.456 9.759 ( -0.405 0.405 0.000) 0.572 9.911 ( -0.794 0.794 0.000) 1.123 9.933 ( -3.060 3.060 0.000) 4.328 10.521 ( 7.861 -7.861 0.000) 11.118 10.619 ( 1.876 -1.876 0.000) 2.652 10.662 ( -0.363 0.363 0.000) 0.514 10.793 ( 0.680 -0.680 0.000) 0.962 10.823 ( -0.715 0.715 0.000) 1.012 11.260 ( -4.269 4.269 0.000) 6.037 11.443 ( -1.103 1.103 0.000) 1.560 11.496 ( -5.635 5.635 0.000) 7.969 13.705 ( 2.243 -2.243 0.000) 3.171 20.107 ( -0.174 0.174 0.000) 0.246 20.630 ( 0.296 -0.296 0.000) 0.419 20.675 ( -3.599 3.599 0.000) 5.090 21.201 ( 3.123 -3.123 0.000) 4.417 21.241 ( -0.311 0.311 0.000) 0.440 21.874 ( -1.508 1.508 0.000) 2.133 22.086 ( 1.044 -1.044 0.000) 1.476 22.478 ( 0.997 -0.997 0.000) 1.410======================= Grid point 104 (26/35) =======================q-point: ( 0.33 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.203 ( 0.000 1.464 22.896) 22.943 1.303 ( 0.000 10.240 17.964) 20.677 2.235 ( 0.000 17.773 20.092) 26.825 2.257 ( -0.000 1.006 -3.008) 3.172 2.443 ( -0.000 -2.241 -1.743) 2.840 2.489 ( 0.000 4.590 11.624) 12.498 2.511 ( 0.000 9.829 -0.269) 9.833 2.578 ( -0.000 10.821 -12.232) 16.331 3.030 ( -0.000 -4.337 0.741) 4.400 3.106 ( -0.000 -4.462 1.953) 4.870 3.168 ( 0.000 -1.481 4.294) 4.542 3.292 ( 0.000 4.996 2.855) 5.754 3.790 ( -0.000 0.009 -2.862) 2.862 3.856 ( 0.000 3.143 -1.380) 3.432 4.079 ( -0.000 -8.457 -4.061) 9.382 4.330 ( 0.000 3.121 15.482) 15.794 4.367 ( 0.000 -6.605 14.245) 15.701 5.189 ( -0.000 -8.914 -17.564) 19.696 5.218 ( -0.000 -4.056 -11.222) 11.932 5.544 ( 0.000 4.583 -2.727) 5.332 6.002 ( -0.000 -7.042 -9.648) 11.945 6.119 ( -0.000 -0.868 -6.293) 6.353 6.179 ( -0.000 -0.052 -6.018) 6.018 6.308 ( -0.000 0.588 -4.452) 4.491 6.309 ( -0.000 -0.448 -7.183) 7.197 6.698 ( -0.000 -13.122 -8.674) 15.730 6.906 ( -0.000 1.268 -5.157) 5.310 7.114 ( 0.000 0.811 7.345) 7.390 7.160 ( 0.000 -0.547 8.930) 8.947 7.228 ( 0.000 4.640 9.246) 10.345 8.384 ( -0.000 -1.310 -5.557) 5.709 8.463 ( -0.000 5.662 -6.925) 8.945 8.788 ( 0.000 -4.776 12.222) 13.122 9.601 ( 0.000 0.531 4.068) 4.102 9.685 ( 0.000 2.016 5.792) 6.133 9.773 ( 0.000 7.534 2.623) 7.978 10.042 ( -0.000 0.138 -6.288) 6.290 10.302 ( 0.000 -0.615 4.927) 4.965 10.325 ( -0.000 -18.039 1.576) 18.107 10.674 ( 0.000 0.259 -0.245) 0.357 11.184 ( -0.000 -4.448 -6.579) 7.941 11.220 ( -0.000 -8.299 -8.018) 11.539 11.446 ( 0.000 1.786 -0.063) 1.787 11.504 ( -0.000 4.240 -4.465) 6.157 11.844 ( 0.000 18.611 -8.426) 20.430 13.810 ( -0.000 -8.809 -3.262) 9.394 20.353 ( -0.000 -1.649 -6.740) 6.939 20.596 ( 0.000 -0.764 0.962) 1.229 20.674 ( 0.000 5.048 1.339) 5.222 21.210 ( -0.000 -3.120 -1.372) 3.409 21.261 ( 0.000 0.946 -0.520) 1.080 21.758 ( 0.000 3.333 4.119) 5.299 21.846 ( 0.000 -1.182 5.644) 5.766 22.296 ( 0.000 1.457 4.775) 4.992======================= Grid point 105 (27/35) =======================q-point: ( 0.44 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.460 ( -5.289 -2.661 18.357) 19.288 1.574 ( -5.814 7.706 6.778) 11.795 2.192 ( 6.262 7.121 -7.621) 12.166 2.438 ( 1.868 -0.129 5.570) 5.876 2.489 ( -7.367 18.329 -11.230) 22.723 2.520 ( 0.856 0.630 1.242) 1.635 2.658 ( -0.089 10.396 2.529) 10.700 2.822 ( -5.814 4.155 6.328) 9.546 3.005 ( 3.264 0.490 5.245) 6.197 3.149 ( -6.674 2.479 6.471) 9.621 3.224 ( -4.186 -1.683 5.331) 6.983 3.351 ( 1.328 2.669 1.259) 3.236 3.756 ( -0.455 -0.772 -3.925) 4.026 3.793 ( -0.384 -9.927 -6.530) 11.888 3.927 ( 2.206 -6.860 -0.723) 7.242 4.413 ( 10.132 -2.456 16.172) 19.242 4.562 ( 0.148 2.173 14.940) 15.098 4.775 ( 16.575 -7.562 -11.787) 21.699 5.211 ( -16.406 -0.999 -7.162) 17.929 5.586 ( 0.062 5.289 -1.617) 5.531 5.853 ( -4.710 -5.082 -9.804) 12.005 6.009 ( 1.881 -2.717 -9.032) 9.617 6.101 ( 1.394 0.327 -6.334) 6.494 6.206 ( 3.404 -1.214 -4.948) 6.128 6.276 ( 0.764 -2.355 -2.697) 3.661 6.455 ( 1.260 -9.415 -5.472) 10.963 6.856 ( -1.079 0.819 -6.996) 7.126 7.191 ( 2.008 0.810 6.887) 7.220 7.262 ( -0.943 -1.057 9.442) 9.548 7.367 ( 2.892 4.130 9.051) 10.360 8.310 ( -1.922 -1.432 -6.868) 7.274 8.440 ( -2.123 4.858 -9.686) 11.041 8.854 ( 2.213 -5.388 12.423) 13.720 9.667 ( -1.592 2.344 3.050) 4.163 9.769 ( 0.267 1.998 4.824) 5.228 9.874 ( -0.676 6.148 0.623) 6.216 9.982 ( -1.304 0.377 -5.659) 5.820 10.180 ( 1.165 -12.505 3.546) 13.050 10.349 ( 1.372 -0.116 5.711) 5.875 10.596 ( 11.882 0.111 0.702) 11.903 11.045 ( -0.548 -6.271 -7.458) 9.760 11.057 ( 1.107 -3.953 -6.263) 7.488 11.444 ( 0.416 1.803 -1.021) 2.113 11.614 ( -14.332 2.499 -3.891) 15.060 11.918 ( -0.768 11.253 -8.759) 14.281 13.667 ( 2.881 -7.506 -1.989) 8.283 20.275 ( -1.785 -1.354 -6.051) 6.453 20.600 ( -0.085 -0.635 0.987) 1.176 20.742 ( 2.326 5.264 2.609) 6.319 21.158 ( -2.206 -3.966 -2.794) 5.329 21.264 ( 0.117 0.809 -0.570) 0.997 21.832 ( 1.692 2.538 4.243) 5.225 21.898 ( -0.601 -0.145 4.663) 4.704 22.358 ( -0.137 0.960 3.459) 3.592======================= Grid point 106 (28/35) =======================q-point: ( 0.56 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.641 ( -8.928 -5.541 7.265) 12.775 1.721 ( -4.009 5.408 -4.353) 8.017 2.173 ( 6.695 8.783 1.824) 11.194 2.421 ( 8.278 -5.816 4.124) 10.925 2.484 ( 2.152 0.294 4.459) 4.959 2.669 ( -3.989 3.971 -3.157) 6.453 2.815 ( -5.933 17.498 -3.832) 18.870 2.905 ( -9.030 1.393 -5.428) 10.627 3.076 ( 2.483 3.965 6.471) 7.985 3.232 ( -2.007 -3.004 1.173) 3.798 3.320 ( -8.140 -4.441 -8.418) 12.524 3.362 ( 3.714 -0.024 0.055) 3.715 3.563 ( -5.918 -9.019 -6.437) 12.562 3.747 ( -2.775 0.044 -3.156) 4.202 3.907 ( 4.194 -3.873 13.115) 14.304 4.387 ( 20.976 1.096 2.199) 21.119 4.470 ( 12.550 -0.519 14.680) 19.321 4.750 ( 2.223 -0.171 9.242) 9.507 5.361 ( -16.765 2.722 -2.501) 17.168 5.561 ( 0.270 -1.551 -8.721) 8.862 5.785 ( -7.249 -1.985 -6.530) 9.956 5.843 ( 4.230 0.293 -8.225) 9.254 6.046 ( -1.188 -2.097 -0.789) 2.536 6.100 ( 1.098 -1.083 -5.455) 5.669 6.193 ( 2.020 -2.520 -0.207) 3.236 6.398 ( -1.338 -0.442 -0.511) 1.499 6.807 ( -3.691 0.107 -6.738) 7.684 7.235 ( 3.635 0.315 5.474) 6.579 7.348 ( 2.380 -0.648 8.236) 8.598 7.437 ( 7.254 1.811 7.870) 10.855 8.255 ( -4.657 -0.582 -7.015) 8.441 8.414 ( -6.810 1.657 -9.993) 12.206 8.894 ( 5.794 -2.177 10.102) 11.847 9.743 ( -2.163 2.529 1.554) 3.673 9.797 ( 0.869 -0.686 -0.311) 1.150 9.927 ( -1.361 1.425 -1.252) 2.334 9.990 ( -0.915 4.556 1.126) 4.781 10.082 ( 3.169 -7.500 2.066) 8.400 10.394 ( 2.507 0.152 6.100) 6.597 10.487 ( 10.294 -0.251 3.422) 10.851 10.947 ( -2.117 -2.238 -4.016) 5.061 10.958 ( -0.293 -1.602 -4.367) 4.661 11.450 ( -1.123 0.644 -1.379) 1.892 11.730 ( -13.118 0.652 -7.177) 14.968 11.927 ( -2.549 3.885 -7.128) 8.508 13.566 ( 2.621 -2.922 0.515) 3.959 20.233 ( -3.488 -0.498 -4.942) 6.069 20.603 ( 0.296 -0.256 0.738) 0.836 20.788 ( 4.608 2.443 4.564) 6.930 21.119 ( -4.557 -2.001 -4.677) 6.829 21.265 ( -0.117 0.329 -0.415) 0.542 21.866 ( 3.526 0.613 4.348) 5.632 21.946 ( 0.034 0.417 2.248) 2.286 22.392 ( 0.494 0.295 1.763) 1.854======================= Grid point 114 (29/35) =======================q-point: ( 0.44 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.451 ( -0.000 6.367 -10.303) 12.111 1.645 ( 0.000 10.365 10.821) 14.985 2.044 ( -0.000 8.515 -14.003) 16.389 2.134 ( 0.000 7.206 2.786) 7.726 2.449 ( 0.000 7.740 2.950) 8.283 2.511 ( -0.000 -0.411 -0.307) 0.513 2.630 ( 0.000 2.993 4.901) 5.743 2.786 ( 0.000 3.764 1.232) 3.961 3.086 ( 0.000 -2.398 3.834) 4.522 3.278 ( 0.000 -0.421 5.205) 5.222 3.281 ( 0.000 -6.254 15.487) 16.702 3.338 ( 0.000 3.067 1.357) 3.354 3.713 ( -0.000 -1.154 -3.738) 3.912 3.837 ( -0.000 -2.852 1.090) 3.053 3.991 ( -0.000 -5.380 -1.432) 5.568 4.703 ( 0.000 -0.260 17.580) 17.582 4.711 ( 0.000 -6.487 6.771) 9.377 4.892 ( -0.000 -4.133 -2.426) 4.792 4.970 ( -0.000 -0.203 -10.265) 10.267 5.489 ( 0.000 7.878 -1.100) 7.955 5.761 ( -0.000 -3.365 -12.599) 13.041 5.961 ( -0.000 -2.188 -6.877) 7.217 5.996 ( -0.000 1.649 -8.669) 8.825 6.210 ( -0.000 -0.689 -2.279) 2.381 6.220 ( -0.000 1.844 -3.652) 4.091 6.509 ( -0.000 -9.635 -8.593) 12.910 6.742 ( -0.000 1.359 -9.052) 9.153 7.288 ( 0.000 -1.190 7.777) 7.868 7.394 ( 0.000 -1.666 12.136) 12.250 7.456 ( 0.000 3.066 11.252) 11.662 8.224 ( -0.000 -0.263 -8.895) 8.899 8.265 ( -0.000 3.278 -10.896) 11.378 9.082 ( 0.000 -6.632 13.516) 15.055 9.635 ( 0.000 3.070 -1.634) 3.478 9.807 ( 0.000 0.555 3.941) 3.980 9.844 ( 0.000 3.560 4.556) 5.781 9.903 ( -0.000 1.803 -4.820) 5.146 10.395 ( -0.000 -15.512 3.653) 15.937 10.426 ( 0.000 -0.949 6.076) 6.150 10.664 ( -0.000 0.427 -0.484) 0.646 11.019 ( -0.000 -6.593 -9.624) 11.665 11.021 ( -0.000 -2.645 -8.111) 8.532 11.399 ( 0.000 7.693 -4.915) 9.129 11.441 ( 0.000 1.303 -0.226) 1.322 11.660 ( 0.000 15.491 -6.770) 16.906 13.741 ( -0.000 -6.687 -2.966) 7.315 20.210 ( -0.000 -0.472 -5.746) 5.765 20.617 ( 0.000 -0.489 0.880) 1.007 20.697 ( 0.000 6.123 0.750) 6.169 21.183 ( -0.000 -4.869 -0.982) 4.967 21.250 ( 0.000 0.701 -0.418) 0.816 21.840 ( 0.000 3.222 3.082) 4.459 21.974 ( 0.000 -1.902 5.438) 5.761 22.397 ( 0.000 -0.354 4.002) 4.018======================= Grid point 115 (30/35) =======================q-point: ( 0.56 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.446 ( -2.506 14.241 -13.433) 19.737 1.842 ( -1.170 -7.133 13.827) 15.603 2.102 ( -6.561 19.692 -7.310) 22.006 2.299 ( -2.675 14.078 1.265) 14.385 2.492 ( -2.123 0.236 -1.292) 2.496 2.582 ( 3.069 4.191 5.184) 7.339 2.658 ( 3.115 6.064 -1.656) 7.016 2.804 ( -7.176 -1.859 -2.870) 7.949 3.110 ( 0.658 -0.439 3.332) 3.425 3.277 ( 1.290 -8.042 0.216) 8.148 3.326 ( 0.678 -1.954 3.852) 4.372 3.387 ( 1.951 2.266 1.030) 3.163 3.612 ( -2.524 -20.913 -6.432) 22.025 3.680 ( -4.118 -2.770 -3.672) 6.174 4.113 ( 4.113 4.777 15.280) 16.529 4.552 ( 15.604 3.300 -3.894) 16.417 4.777 ( 8.037 -5.263 10.026) 13.886 4.918 ( 0.153 -1.444 14.857) 14.928 5.099 ( -16.886 4.148 -1.427) 17.446 5.480 ( 4.094 -0.091 -9.029) 9.914 5.642 ( -5.848 -0.902 -9.746) 11.402 5.838 ( 5.156 -0.697 -2.626) 5.828 5.956 ( -4.391 1.064 -5.032) 6.762 6.144 ( 5.263 -1.637 -1.434) 5.696 6.199 ( 0.264 0.328 -4.803) 4.822 6.373 ( -3.936 -4.857 -2.183) 6.622 6.671 ( -2.229 2.007 -8.531) 9.043 7.338 ( 2.111 -1.236 5.654) 6.161 7.503 ( 2.610 -1.976 11.599) 12.053 7.587 ( 3.559 1.404 10.745) 11.406 8.130 ( -1.945 0.567 -8.916) 9.144 8.190 ( -5.343 2.461 -12.671) 13.970 9.115 ( 4.473 -6.388 10.129) 12.783 9.667 ( -2.054 4.524 -2.252) 5.455 9.798 ( -0.809 -1.802 -2.926) 3.531 9.914 ( 1.235 2.386 2.481) 3.657 9.959 ( -1.705 4.829 4.421) 6.765 10.261 ( 4.314 -11.383 2.686) 12.465 10.479 ( -0.185 -1.646 5.183) 5.441 10.621 ( 7.465 0.358 2.295) 7.818 10.892 ( -2.731 -2.993 -5.966) 7.212 10.911 ( -0.015 -1.417 -6.829) 6.975 11.409 ( 0.152 3.113 -2.087) 3.751 11.510 ( -8.645 2.495 -4.709) 10.156 11.742 ( -2.740 9.778 -5.654) 11.623 13.640 ( 2.095 -4.934 -0.730) 5.410 20.159 ( -1.249 -0.064 -4.008) 4.199 20.619 ( 0.487 -0.265 0.695) 0.889 20.789 ( -0.873 7.024 1.611) 7.259 21.102 ( 0.253 -6.242 -2.043) 6.573 21.254 ( -0.190 0.534 -0.313) 0.647 21.905 ( 0.535 3.136 2.253) 3.898 21.998 ( 0.787 -2.347 3.776) 4.515 22.422 ( 0.500 -0.748 2.157) 2.338======================= Grid point 116 (31/35) =======================q-point: (-0.33 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.499 ( 4.832 16.897 -7.018) 18.924 1.789 ( 0.145 -15.119 1.645) 15.209 2.303 ( -2.342 2.675 7.742) 8.519 2.491 ( 1.318 -2.168 -1.215) 2.813 2.554 ( -6.035 7.775 -3.162) 10.338 2.582 ( -4.219 3.642 4.477) 7.149 2.732 ( 3.105 7.667 -3.238) 8.883 2.866 ( -7.994 2.244 1.974) 8.535 3.033 ( -4.495 -7.135 -10.142) 13.190 3.222 ( -0.849 -12.372 -2.029) 12.566 3.236 ( 4.955 1.657 6.270) 8.161 3.368 ( 1.217 2.337 -2.958) 3.961 3.473 ( -4.433 -6.423 -0.665) 7.833 3.678 ( -5.149 -1.600 -2.198) 5.823 4.098 ( 21.973 4.187 2.169) 22.473 4.591 ( 0.827 6.546 12.749) 14.355 4.739 ( 7.338 -5.526 9.162) 12.974 4.948 ( 9.975 -5.959 6.781) 13.453 5.201 ( 0.915 -4.857 -14.073) 14.916 5.391 ( -10.768 7.246 -1.136) 13.029 5.596 ( -6.113 2.468 -8.331) 10.624 5.863 ( -2.642 -0.033 6.726) 7.226 5.983 ( -5.675 -0.278 -3.807) 6.840 6.068 ( 3.129 1.896 1.598) 3.992 6.164 ( 0.231 2.625 -3.279) 4.206 6.364 ( -2.835 -2.757 -1.912) 4.393 6.675 ( -6.948 2.171 -3.690) 8.161 7.338 ( 3.986 -1.299 2.957) 5.130 7.494 ( 10.556 -1.770 3.919) 11.398 7.632 ( 6.873 -2.793 7.831) 10.787 8.117 ( -6.361 2.039 -4.257) 7.921 8.195 ( -12.156 2.826 -8.058) 14.855 9.067 ( 9.417 -2.891 4.576) 10.862 9.729 ( -3.638 4.310 -1.316) 5.792 9.756 ( -1.174 -2.972 -1.800) 3.667 9.933 ( 2.025 1.020 1.036) 2.493 10.074 ( 0.375 5.281 3.524) 6.359 10.107 ( 5.834 -8.688 0.244) 10.468 10.482 ( 3.113 -1.993 1.529) 4.000 10.621 ( 2.890 0.369 7.833) 8.358 10.844 ( -2.403 1.157 -5.818) 6.400 10.886 ( -4.114 0.873 -1.574) 4.490 11.427 ( -1.383 1.209 -0.060) 1.838 11.540 ( -5.899 0.302 -7.304) 9.393 11.823 ( -6.833 3.124 -2.224) 7.836 13.585 ( 1.879 -0.653 0.658) 2.095 20.151 ( -2.812 0.687 -2.072) 3.560 20.615 ( 1.000 0.053 0.294) 1.044 20.892 ( 0.335 2.720 4.742) 5.477 21.009 ( -1.300 -2.704 -4.958) 5.795 21.259 ( -0.507 0.125 -0.114) 0.535 21.938 ( 2.407 1.768 1.733) 3.453 21.984 ( 1.701 -2.737 1.076) 3.398 22.420 ( 1.231 -0.619 0.677) 1.535======================= Grid point 117 (32/35) =======================q-point: (-0.22 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.527 ( 13.004 11.706 -0.000) 17.497 1.643 ( -1.202 -10.515 0.000) 10.584 2.335 ( 2.902 -10.041 0.000) 10.452 2.438 ( -7.880 -3.189 0.000) 8.500 2.561 ( 10.138 -2.190 -0.000) 10.372 2.584 ( -5.935 -12.751 0.000) 14.065 2.759 ( -7.460 2.216 0.000) 7.782 2.815 ( -0.150 -13.259 0.000) 13.260 3.084 ( 2.533 -2.537 0.000) 3.585 3.184 ( -0.640 7.798 -0.000) 7.824 3.244 ( 6.965 2.890 -0.000) 7.541 3.416 ( 2.330 -3.920 0.000) 4.560 3.488 ( -12.371 13.300 -0.000) 18.164 3.709 ( -4.949 -0.831 0.000) 5.018 3.943 ( 15.588 7.322 -0.000) 17.222 4.679 ( 10.626 2.409 -0.000) 10.896 4.684 ( 10.012 -5.979 -0.000) 11.662 4.859 ( 2.757 -1.327 -0.000) 3.060 4.981 ( -2.429 -2.101 0.000) 3.212 5.572 ( -6.663 2.512 0.000) 7.120 5.673 ( -8.298 4.528 0.000) 9.453 5.927 ( -4.991 -1.540 0.000) 5.223 6.029 ( -9.340 -1.226 0.000) 9.420 6.171 ( -0.926 3.158 -0.000) 3.291 6.186 ( -2.403 10.695 -0.000) 10.962 6.346 ( -2.936 -1.481 0.000) 3.289 6.764 ( -8.414 0.729 0.000) 8.446 7.287 ( 5.612 -1.271 -0.000) 5.754 7.369 ( 11.396 -0.560 -0.000) 11.410 7.539 ( 9.103 -4.544 -0.000) 10.174 8.200 ( -7.316 2.284 0.000) 7.665 8.321 ( -13.376 0.125 0.000) 13.377 8.962 ( 12.263 1.886 -0.000) 12.407 9.713 ( 0.754 -3.494 0.000) 3.574 9.797 ( -1.814 2.076 -0.000) 2.757 9.920 ( 0.158 -2.276 0.000) 2.281 9.976 ( 2.337 -5.141 0.000) 5.648 10.130 ( 4.867 7.578 -0.000) 9.006 10.424 ( 5.085 -1.236 -0.000) 5.233 10.673 ( -0.150 -0.233 0.000) 0.277 10.885 ( -5.943 5.195 0.000) 7.893 10.956 ( -5.572 2.980 0.000) 6.319 11.458 ( -1.102 0.138 0.000) 1.110 11.518 ( -3.635 -2.839 0.000) 4.612 11.897 ( -9.006 -4.009 0.000) 9.858 13.600 ( -0.029 4.404 -0.000) 4.404 20.191 ( -4.411 1.353 0.000) 4.614 20.607 ( 1.151 0.315 -0.000) 1.194 20.856 ( 2.289 -7.461 0.000) 7.804 21.051 ( -3.127 6.675 -0.000) 7.371 21.264 ( -0.642 -0.345 0.000) 0.729 21.922 ( 2.963 -3.870 0.000) 4.874 21.933 ( 4.027 1.412 -0.000) 4.268 22.398 ( 2.288 -0.550 -0.000) 2.353======================= Grid point 124 (33/35) =======================q-point: ( 0.56 0.44 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.077 ( 0.000 20.575 -14.376) 25.100 1.424 ( -0.000 41.967 -13.166) 43.984 2.186 ( -0.000 -12.627 12.071) 17.468 2.304 ( 0.000 4.497 6.592) 7.980 2.426 ( 0.000 -0.534 -5.557) 5.582 2.514 ( -0.000 10.599 2.627) 10.920 2.676 ( -0.000 1.443 -0.519) 1.534 2.735 ( 0.000 -1.708 -2.947) 3.407 3.163 ( 0.000 -0.427 2.297) 2.337 3.346 ( 0.000 -1.872 0.205) 1.884 3.373 ( 0.000 1.087 2.768) 2.974 3.476 ( -0.000 -10.825 2.044) 11.017 3.645 ( -0.000 -3.080 -1.969) 3.656 3.811 ( 0.000 -23.239 -2.382) 23.361 4.221 ( 0.000 11.948 17.518) 21.205 4.560 ( -0.000 0.254 -10.530) 10.533 4.801 ( 0.000 2.352 -4.200) 4.814 5.002 ( -0.000 7.711 0.817) 7.755 5.083 ( 0.000 -1.033 16.389) 16.421 5.448 ( 0.000 0.295 -15.140) 15.143 5.550 ( 0.000 -8.071 4.529) 9.255 5.862 ( -0.000 -0.654 -3.098) 3.167 5.902 ( -0.000 -0.987 4.007) 4.127 6.110 ( 0.000 1.426 -7.872) 8.000 6.181 ( 0.000 -0.209 -0.578) 0.615 6.340 ( -0.000 0.568 -5.098) 5.130 6.571 ( -0.000 -0.782 -4.730) 4.794 7.421 ( 0.000 -2.131 3.465) 4.068 7.684 ( 0.000 -0.913 13.816) 13.846 7.708 ( 0.000 1.043 10.844) 10.894 7.994 ( -0.000 0.473 -13.407) 13.416 8.006 ( -0.000 1.244 -10.087) 10.164 9.324 ( 0.000 -8.341 6.829) 10.780 9.579 ( 0.000 4.164 -2.071) 4.651 9.770 ( 0.000 -0.543 -2.645) 2.700 9.925 ( -0.000 3.815 2.232) 4.420 9.936 ( -0.000 3.166 2.680) 4.148 10.454 ( -0.000 -12.890 1.344) 12.960 10.542 ( 0.000 -2.621 3.184) 4.124 10.680 ( 0.000 1.694 2.903) 3.361 10.840 ( 0.000 -2.026 -5.197) 5.578 10.842 ( -0.000 -0.830 -7.504) 7.550 11.312 ( -0.000 6.693 -2.313) 7.082 11.438 ( -0.000 0.520 -0.072) 0.525 11.568 ( -0.000 10.189 -1.853) 10.356 13.691 ( -0.000 -4.124 -1.325) 4.332 20.119 ( 0.000 -0.035 -2.228) 2.228 20.631 ( 0.000 -0.082 0.335) 0.345 20.708 ( 0.000 6.468 0.234) 6.472 21.168 ( 0.000 -5.947 -0.352) 5.958 21.244 ( 0.000 0.481 -0.130) 0.498 21.887 ( 0.000 3.136 1.125) 3.332 22.063 ( -0.000 -2.008 2.217) 2.991 22.460 ( -0.000 -1.464 1.519) 2.109======================= Grid point 125 (34/35) =======================q-point: (-0.33 -0.56 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.255 ( 1.956 24.364 -0.000) 24.442 1.941 ( -17.713 38.485 -0.000) 42.366 2.034 ( 3.485 -19.379 0.000) 19.690 2.358 ( 2.914 6.352 -0.000) 6.989 2.515 ( -8.781 4.340 0.000) 9.795 2.595 ( 6.464 -3.653 -0.000) 7.425 2.683 ( -2.799 13.548 -0.000) 13.834 2.733 ( -3.100 -2.583 0.000) 4.035 3.124 ( 1.726 -9.416 0.000) 9.572 3.316 ( -3.362 -6.629 0.000) 7.433 3.350 ( 7.173 -1.846 -0.000) 7.407 3.377 ( 3.449 -2.715 -0.000) 4.390 3.544 ( -3.264 -19.820 0.000) 20.087 3.633 ( -5.263 -3.217 0.000) 6.168 4.319 ( 20.144 1.910 -0.000) 20.235 4.539 ( -1.247 13.380 -0.000) 13.438 4.848 ( -4.652 -2.752 0.000) 5.405 5.114 ( -3.270 1.260 0.000) 3.504 5.191 ( -0.664 3.416 -0.000) 3.480 5.286 ( 8.158 -5.113 -0.000) 9.627 5.465 ( -3.949 -3.717 0.000) 5.423 5.871 ( -6.012 -1.163 0.000) 6.124 5.924 ( 1.164 0.246 -0.000) 1.190 6.092 ( 0.423 4.811 -0.000) 4.829 6.129 ( 5.634 -1.055 -0.000) 5.732 6.351 ( -5.485 -3.165 0.000) 6.332 6.561 ( -3.057 2.365 0.000) 3.865 7.406 ( 1.968 -1.941 -0.000) 2.764 7.675 ( 11.606 -2.052 -0.000) 11.786 7.795 ( 5.488 -3.183 -0.000) 6.345 7.954 ( -12.372 3.738 0.000) 12.924 7.993 ( -5.348 2.659 0.000) 5.972 9.239 ( 6.243 -6.763 0.000) 9.204 9.632 ( -2.375 4.948 -0.000) 5.489 9.753 ( -1.434 -1.553 0.000) 2.114 9.952 ( 3.076 2.695 -0.000) 4.090 10.023 ( -2.881 4.878 -0.000) 5.666 10.288 ( 5.282 -11.737 0.000) 12.871 10.534 ( -0.201 -2.903 0.000) 2.910 10.703 ( 3.660 1.066 -0.000) 3.812 10.777 ( -0.222 -0.278 0.000) 0.356 10.825 ( -3.635 -0.186 0.000) 3.640 11.372 ( -1.871 4.520 -0.000) 4.892 11.457 ( -2.935 0.013 0.000) 2.935 11.682 ( -4.169 8.143 -0.000) 9.148 13.632 ( 1.740 -3.298 0.000) 3.729 20.113 ( -1.095 0.256 0.000) 1.125 20.627 ( 0.836 0.018 -0.000) 0.837 20.808 ( -2.747 8.027 -0.000) 8.484 21.078 ( 1.810 -7.645 0.000) 7.856 21.250 ( -0.346 0.398 -0.000) 0.527 21.930 ( 0.344 3.220 -0.000) 3.238 22.042 ( 1.052 -2.844 0.000) 3.032 22.446 ( 0.760 -1.382 0.000) 1.577======================= Grid point 209 (35/35) =======================q-point: ( 0.67 0.44 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.569 ( 0.000 22.470 -3.043) 22.675 1.773 ( -0.000 -21.845 6.992) 22.937 2.277 ( 0.000 25.276 -4.998) 25.766 2.447 ( 0.000 7.879 4.969) 9.315 2.448 ( -0.000 -1.359 -1.930) 2.361 2.621 ( 0.000 -6.574 -6.834) 9.483 2.704 ( 0.000 0.994 -0.091) 0.998 2.814 ( 0.000 15.424 2.846) 15.685 3.019 ( -0.000 -16.021 -3.236) 16.344 3.139 ( -0.000 -11.868 -2.149) 12.061 3.370 ( 0.000 -5.045 0.718) 5.096 3.377 ( 0.000 -1.190 3.748) 3.932 3.418 ( 0.000 0.632 -1.887) 1.990 3.596 ( -0.000 -0.452 -3.933) 3.959 4.358 ( -0.000 0.522 15.854) 15.863 4.701 ( 0.000 9.647 -2.803) 10.046 4.779 ( 0.000 -6.747 -0.259) 6.752 5.066 ( -0.000 0.890 7.921) 7.971 5.116 ( 0.000 6.163 12.432) 13.876 5.366 ( 0.000 -8.790 -9.197) 12.722 5.456 ( 0.000 -0.075 -11.368) 11.368 5.854 ( 0.000 0.135 -4.779) 4.781 5.919 ( 0.000 2.524 3.284) 4.142 6.150 ( 0.000 -1.548 -1.621) 2.241 6.163 ( 0.000 -1.738 -0.100) 1.741 6.281 ( 0.000 -0.180 -2.595) 2.601 6.589 ( 0.000 0.523 -5.407) 5.433 7.388 ( -0.000 -0.455 2.762) 2.800 7.662 ( -0.000 -0.629 14.622) 14.635 7.738 ( -0.000 1.881 7.989) 8.207 8.001 ( 0.000 -0.445 -15.238) 15.245 8.024 ( -0.000 -0.096 -7.528) 7.529 9.186 ( -0.000 -2.525 6.446) 6.923 9.683 ( -0.000 4.508 -1.754) 4.838 9.730 ( -0.000 -3.320 -2.338) 4.060 9.982 ( -0.000 0.555 3.020) 3.071 10.059 ( -0.000 8.465 3.020) 8.988 10.186 ( -0.000 -10.314 0.489) 10.325 10.506 ( -0.000 -0.350 1.619) 1.657 10.704 ( -0.000 0.626 3.758) 3.810 10.793 ( -0.000 -1.723 -2.142) 2.749 10.827 ( -0.000 -0.391 -5.989) 6.002 11.426 ( -0.000 3.220 -3.310) 4.618 11.435 ( 0.000 -1.202 -0.707) 1.395 11.746 ( -0.000 3.479 -3.688) 5.070 13.610 ( 0.000 -1.902 0.454) 1.955 20.117 ( -0.000 -0.131 -1.876) 1.881 20.629 ( -0.000 -0.094 0.644) 0.651 20.887 ( -0.000 9.088 0.668) 9.113 21.000 ( -0.000 -8.769 -1.274) 8.861 21.253 ( 0.000 0.198 -0.261) 0.328 21.967 ( 0.000 3.795 1.079) 3.945 22.003 ( -0.000 -3.235 1.845) 3.724 22.434 ( -0.000 -0.449 0.901) 1.007=================== 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 3/39366 10.0 218.738 218.738 218.738 -0.000 0.000 0.000 3/39366 20.0 52.651 52.651 52.651 -0.000 0.000 0.000 3/39366 30.0 25.091 25.091 25.091 -0.000 0.000 0.000 3/39366 40.0 15.883 15.883 15.883 -0.000 0.000 0.000 3/39366 50.0 11.482 11.482 11.482 -0.000 0.000 0.000 3/39366 60.0 8.949 8.949 8.949 -0.000 0.000 0.000 3/39366 70.0 7.316 7.316 7.316 -0.000 0.000 0.000 3/39366 80.0 6.181 6.181 6.181 -0.000 0.000 0.000 3/39366 90.0 5.349 5.349 5.349 -0.000 0.000 0.000 3/39366 100.0 4.715 4.715 4.715 -0.000 0.000 0.000 3/39366 110.0 4.216 4.216 4.216 -0.000 0.000 0.000 3/39366 120.0 3.814 3.814 3.814 -0.000 0.000 0.000 3/39366 130.0 3.483 3.483 3.483 -0.000 0.000 0.000 3/39366 140.0 3.205 3.205 3.205 -0.000 0.000 0.000 3/39366 150.0 2.970 2.970 2.970 -0.000 0.000 0.000 3/39366 160.0 2.767 2.767 2.767 -0.000 0.000 0.000 3/39366 170.0 2.590 2.590 2.590 -0.000 0.000 0.000 3/39366 180.0 2.436 2.436 2.436 -0.000 0.000 0.000 3/39366 190.0 2.298 2.298 2.298 -0.000 0.000 0.000 3/39366 200.0 2.176 2.176 2.176 -0.000 0.000 0.000 3/39366 210.0 2.067 2.067 2.067 -0.000 0.000 0.000 3/39366 220.0 1.968 1.968 1.968 -0.000 0.000 0.000 3/39366 230.0 1.878 1.878 1.878 -0.000 0.000 0.000 3/39366 240.0 1.796 1.796 1.796 -0.000 0.000 0.000 3/39366 250.0 1.721 1.721 1.721 -0.000 0.000 0.000 3/39366 260.0 1.652 1.652 1.652 -0.000 0.000 0.000 3/39366 270.0 1.589 1.589 1.589 -0.000 0.000 0.000 3/39366 280.0 1.530 1.530 1.530 -0.000 0.000 0.000 3/39366 290.0 1.475 1.475 1.475 -0.000 0.000 0.000 3/39366 300.0 1.425 1.425 1.425 -0.000 0.000 0.000 3/39366 310.0 1.378 1.378 1.378 -0.000 0.000 0.000 3/39366 320.0 1.333 1.333 1.333 -0.000 0.000 0.000 3/39366 330.0 1.292 1.292 1.292 -0.000 0.000 0.000 3/39366 340.0 1.253 1.253 1.253 -0.000 0.000 0.000 3/39366 350.0 1.216 1.216 1.216 -0.000 0.000 0.000 3/39366 360.0 1.182 1.182 1.182 -0.000 0.000 0.000 3/39366 370.0 1.149 1.149 1.149 -0.000 0.000 0.000 3/39366 380.0 1.118 1.118 1.118 -0.000 0.000 0.000 3/39366 390.0 1.089 1.089 1.089 -0.000 0.000 0.000 3/39366 400.0 1.061 1.061 1.061 -0.000 0.000 0.000 3/39366 410.0 1.035 1.035 1.035 -0.000 0.000 0.000 3/39366 420.0 1.010 1.010 1.010 -0.000 0.000 0.000 3/39366 430.0 0.986 0.986 0.986 -0.000 0.000 0.000 3/39366 440.0 0.964 0.964 0.964 -0.000 0.000 0.000 3/39366 450.0 0.942 0.942 0.942 -0.000 0.000 0.000 3/39366 460.0 0.921 0.921 0.921 -0.000 0.000 0.000 3/39366 470.0 0.901 0.901 0.901 -0.000 0.000 0.000 3/39366 480.0 0.882 0.882 0.882 -0.000 0.000 0.000 3/39366 490.0 0.864 0.864 0.864 -0.000 0.000 0.000 3/39366 500.0 0.847 0.847 0.847 -0.000 0.000 0.000 3/39366 510.0 0.830 0.830 0.830 -0.000 0.000 0.000 3/39366 520.0 0.814 0.814 0.814 -0.000 0.000 0.000 3/39366 530.0 0.798 0.798 0.798 -0.000 0.000 0.000 3/39366 540.0 0.783 0.783 0.783 -0.000 0.000 0.000 3/39366 550.0 0.769 0.769 0.769 -0.000 0.000 0.000 3/39366 560.0 0.755 0.755 0.755 -0.000 0.000 0.000 3/39366 570.0 0.742 0.742 0.742 -0.000 0.000 0.000 3/39366 580.0 0.729 0.729 0.729 -0.000 0.000 0.000 3/39366 590.0 0.716 0.716 0.716 -0.000 0.000 0.000 3/39366 600.0 0.704 0.704 0.704 -0.000 0.000 0.000 3/39366 610.0 0.693 0.693 0.693 -0.000 0.000 0.000 3/39366 620.0 0.681 0.681 0.681 -0.000 0.000 0.000 3/39366 630.0 0.670 0.670 0.670 -0.000 0.000 0.000 3/39366 640.0 0.660 0.660 0.660 -0.000 0.000 0.000 3/39366 650.0 0.650 0.650 0.650 -0.000 0.000 0.000 3/39366 660.0 0.640 0.640 0.640 -0.000 0.000 0.000 3/39366 670.0 0.630 0.630 0.630 -0.000 0.000 0.000 3/39366 680.0 0.621 0.621 0.621 -0.000 0.000 0.000 3/39366 690.0 0.612 0.612 0.612 -0.000 0.000 0.000 3/39366 700.0 0.603 0.603 0.603 -0.000 0.000 0.000 3/39366 710.0 0.595 0.595 0.595 -0.000 0.000 0.000 3/39366 720.0 0.586 0.586 0.586 -0.000 0.000 0.000 3/39366 730.0 0.578 0.578 0.578 -0.000 0.000 0.000 3/39366 740.0 0.570 0.570 0.570 -0.000 0.000 0.000 3/39366 750.0 0.563 0.563 0.563 -0.000 0.000 0.000 3/39366 760.0 0.555 0.555 0.555 -0.000 0.000 0.000 3/39366 770.0 0.548 0.548 0.548 -0.000 0.000 0.000 3/39366 780.0 0.541 0.541 0.541 -0.000 0.000 0.000 3/39366 790.0 0.534 0.534 0.534 -0.000 0.000 0.000 3/39366 800.0 0.527 0.527 0.527 -0.000 0.000 0.000 3/39366 810.0 0.521 0.521 0.521 -0.000 0.000 0.000 3/39366 820.0 0.514 0.514 0.514 -0.000 0.000 0.000 3/39366 830.0 0.508 0.508 0.508 -0.000 0.000 0.000 3/39366 840.0 0.502 0.502 0.502 -0.000 0.000 0.000 3/39366 850.0 0.496 0.496 0.496 -0.000 0.000 0.000 3/39366 860.0 0.490 0.490 0.490 -0.000 0.000 0.000 3/39366 870.0 0.485 0.485 0.485 -0.000 0.000 0.000 3/39366 880.0 0.479 0.479 0.479 -0.000 0.000 0.000 3/39366 890.0 0.474 0.474 0.474 -0.000 0.000 0.000 3/39366 900.0 0.469 0.469 0.469 -0.000 0.000 0.000 3/39366 910.0 0.463 0.463 0.463 -0.000 0.000 0.000 3/39366 920.0 0.458 0.458 0.458 -0.000 0.000 0.000 3/39366 930.0 0.453 0.453 0.453 -0.000 0.000 0.000 3/39366 940.0 0.449 0.449 0.449 -0.000 0.000 0.000 3/39366 950.0 0.444 0.444 0.444 -0.000 0.000 0.000 3/39366 960.0 0.439 0.439 0.439 -0.000 0.000 0.000 3/39366 970.0 0.435 0.435 0.435 -0.000 0.000 0.000 3/39366 980.0 0.430 0.430 0.430 -0.000 0.000 0.000 3/39366 990.0 0.426 0.426 0.426 -0.000 0.000 0.000 3/39366 1000.0 0.422 0.422 0.422 -0.000 0.000 0.000 3/39366Thermal conductivity related properties were written into "kappa-m999.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 05:06:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|