# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/84a23866-2b3a-480c-a598-1cd436d925b4/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 Ca(NdTe2)2 / I-42d (122) / materials id 37263](https://mdr.nims.go.jp/datasets/7d9bf4d2-3683-4a7e-a144-ef3f51fb7e2c) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 09:29:19]-------------------------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: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I-42d (122)Number of symmetry operations in supercell: 64------------------------------ primitive cell ------------------------------Lattice vectors: a -4.688379065000001 4.688379065000001 4.735677280000000 b 4.688379065000001 -4.688379065000001 4.735677280000000 c 4.688379065000001 4.688379065000001 -4.735677280000000Atomic positions (fractional): *1 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 2 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 *3 Nd 0.37500000000000 0.74964141155062 0.87464141155062 144.242 4 Nd 0.49964141155062 0.62500000000000 0.37464141155062 144.242 5 Nd 0.87500000000000 0.50035858844938 0.12535858844938 144.242 6 Nd 0.25035858844938 0.12500000000000 0.62535858844938 144.242 *7 Te 0.27247419234830 0.87310023199143 0.24750478119990 127.600 8 Te 0.77496941114840 0.87559545079153 0.25249521880010 127.600 9 Te 0.12440454920847 0.37689976800857 0.89937396035687 127.600 10 Te 0.97503058885160 0.72752580765170 0.60062603964313 127.600 11 Te 0.62310023199143 0.52247419234830 0.74750478119990 127.600 12 Te 0.47752580765170 0.22503058885160 0.10062603964313 127.600 13 Te 0.12689976800857 0.37440454920847 0.39937396035687 127.600 14 Te 0.62559545079153 0.02496941114840 0.75249521880010 127.600-------------------------------- unit cell ---------------------------------Lattice vectors: a 9.376758130000002 0.000000000000000 0.000000000000000 b 0.000000000000000 9.376758130000002 0.000000000000000 c 0.000000000000000 0.000000000000000 9.471354560000000Atomic positions (fractional): *1 Ca 0.50000000000000 0.00000000000000 0.75000000000000 40.078 > 1 2 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 2 3 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 1 4 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 2 *5 Nd 0.62464141155062 0.25000000000000 0.12500000000000 144.242 > 3 6 Nd 0.25000000000000 0.12464141155062 0.37500000000000 144.242 > 4 7 Nd 0.87535858844938 0.25000000000000 0.62500000000000 144.242 > 5 8 Nd 0.25000000000000 0.37535858844938 0.87500000000000 144.242 > 6 9 Nd 0.12464141155062 0.75000000000000 0.62500000000000 144.242 > 3 10 Nd 0.75000000000000 0.62464141155062 0.87500000000000 144.242 > 4 11 Nd 0.37535858844938 0.75000000000000 0.12500000000000 144.242 > 5 12 Nd 0.75000000000000 0.87535858844938 0.37500000000000 144.242 > 6 *13 Te 0.42406541042152 0.82343937077839 0.44903482156992 127.600 > 7 14 Te 0.17656062922161 0.07593458957848 0.69903482156992 127.600 > 8 15 Te 0.57593458957848 0.32343937077839 0.80096517843008 127.600 > 9 16 Te 0.17656062922161 0.42406541042152 0.55096517843008 127.600 > 10 17 Te 0.32343937077839 0.42406541042152 0.19903482156992 127.600 > 11 18 Te 0.92406541042152 0.17656062922161 0.30096517843008 127.600 > 12 19 Te 0.32343937077839 0.07593458957848 0.05096517843008 127.600 > 13 20 Te 0.07593458957848 0.67656062922161 0.94903482156992 127.600 > 14 21 Te 0.92406541042152 0.32343937077839 0.94903482156992 127.600 > 7 22 Te 0.67656062922161 0.57593458957848 0.19903482156992 127.600 > 8 23 Te 0.07593458957848 0.82343937077839 0.30096517843008 127.600 > 9 24 Te 0.67656062922161 0.92406541042152 0.05096517843008 127.600 > 10 25 Te 0.82343937077839 0.92406541042152 0.69903482156992 127.600 > 11 26 Te 0.42406541042152 0.67656062922161 0.80096517843008 127.600 > 12 27 Te 0.82343937077839 0.57593458957848 0.55096517843008 127.600 > 13 28 Te 0.57593458957848 0.17656062922161 0.44903482156992 127.600 > 14-------------------------------- super cell --------------------------------Lattice vectors: a 18.753516260000005 0.000000000000000 0.000000000000000 b 0.000000000000000 18.753516260000005 0.000000000000000 c 0.000000000000000 0.000000000000000 9.471354560000000Atomic positions (fractional): *1 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 1 2 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 1 3 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 1 4 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 1 5 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 2 6 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 2 7 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 2 8 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 2 9 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 1 10 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 1 11 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 1 12 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 1 13 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 2 14 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 2 15 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 2 16 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 2 *17 Nd 0.31232070577531 0.12500000000000 0.12500000000000 144.242 > 3 18 Nd 0.81232070577531 0.12500000000000 0.12500000000000 144.242 > 3 19 Nd 0.31232070577531 0.62500000000000 0.12500000000000 144.242 > 3 20 Nd 0.81232070577531 0.62500000000000 0.12500000000000 144.242 > 3 21 Nd 0.12500000000000 0.06232070577531 0.37500000000000 144.242 > 4 22 Nd 0.62500000000000 0.06232070577531 0.37500000000000 144.242 > 4 23 Nd 0.12500000000000 0.56232070577531 0.37500000000000 144.242 > 4 24 Nd 0.62500000000000 0.56232070577531 0.37500000000000 144.242 > 4 25 Nd 0.43767929422469 0.12500000000000 0.62500000000000 144.242 > 5 26 Nd 0.93767929422469 0.12500000000000 0.62500000000000 144.242 > 5 27 Nd 0.43767929422469 0.62500000000000 0.62500000000000 144.242 > 5 28 Nd 0.93767929422469 0.62500000000000 0.62500000000000 144.242 > 5 29 Nd 0.12500000000000 0.18767929422469 0.87500000000000 144.242 > 6 30 Nd 0.62500000000000 0.18767929422469 0.87500000000000 144.242 > 6 31 Nd 0.12500000000000 0.68767929422469 0.87500000000000 144.242 > 6 32 Nd 0.62500000000000 0.68767929422469 0.87500000000000 144.242 > 6 33 Nd 0.06232070577531 0.37500000000000 0.62500000000000 144.242 > 3 34 Nd 0.56232070577531 0.37500000000000 0.62500000000000 144.242 > 3 35 Nd 0.06232070577531 0.87500000000000 0.62500000000000 144.242 > 3 36 Nd 0.56232070577531 0.87500000000000 0.62500000000000 144.242 > 3 37 Nd 0.37500000000000 0.31232070577531 0.87500000000000 144.242 > 4 38 Nd 0.87500000000000 0.31232070577531 0.87500000000000 144.242 > 4 39 Nd 0.37500000000000 0.81232070577531 0.87500000000000 144.242 > 4 40 Nd 0.87500000000000 0.81232070577531 0.87500000000000 144.242 > 4 41 Nd 0.18767929422469 0.37500000000000 0.12500000000000 144.242 > 5 42 Nd 0.68767929422469 0.37500000000000 0.12500000000000 144.242 > 5 43 Nd 0.18767929422469 0.87500000000000 0.12500000000000 144.242 > 5 44 Nd 0.68767929422469 0.87500000000000 0.12500000000000 144.242 > 5 45 Nd 0.37500000000000 0.43767929422469 0.37500000000000 144.242 > 6 46 Nd 0.87500000000000 0.43767929422469 0.37500000000000 144.242 > 6 47 Nd 0.37500000000000 0.93767929422469 0.37500000000000 144.242 > 6 48 Nd 0.87500000000000 0.93767929422469 0.37500000000000 144.242 > 6 *49 Te 0.21203270521076 0.41171968538919 0.44903482156992 127.600 > 7 50 Te 0.71203270521076 0.41171968538919 0.44903482156992 127.600 > 7 51 Te 0.21203270521076 0.91171968538919 0.44903482156992 127.600 > 7 52 Te 0.71203270521076 0.91171968538919 0.44903482156992 127.600 > 7 53 Te 0.08828031461081 0.03796729478924 0.69903482156992 127.600 > 8 54 Te 0.58828031461081 0.03796729478924 0.69903482156992 127.600 > 8 55 Te 0.08828031461081 0.53796729478924 0.69903482156992 127.600 > 8 56 Te 0.58828031461081 0.53796729478924 0.69903482156992 127.600 > 8 57 Te 0.28796729478924 0.16171968538919 0.80096517843008 127.600 > 9 58 Te 0.78796729478924 0.16171968538919 0.80096517843008 127.600 > 9 59 Te 0.28796729478924 0.66171968538919 0.80096517843008 127.600 > 9 60 Te 0.78796729478924 0.66171968538919 0.80096517843008 127.600 > 9 61 Te 0.08828031461081 0.21203270521076 0.55096517843008 127.600 > 10 62 Te 0.58828031461081 0.21203270521076 0.55096517843008 127.600 > 10 63 Te 0.08828031461081 0.71203270521076 0.55096517843008 127.600 > 10 64 Te 0.58828031461081 0.71203270521076 0.55096517843008 127.600 > 10 65 Te 0.16171968538919 0.21203270521076 0.19903482156992 127.600 > 11 66 Te 0.66171968538919 0.21203270521076 0.19903482156992 127.600 > 11 67 Te 0.16171968538919 0.71203270521076 0.19903482156992 127.600 > 11 68 Te 0.66171968538919 0.71203270521076 0.19903482156992 127.600 > 11 69 Te 0.46203270521076 0.08828031461081 0.30096517843008 127.600 > 12 70 Te 0.96203270521076 0.08828031461081 0.30096517843008 127.600 > 12 71 Te 0.46203270521076 0.58828031461081 0.30096517843008 127.600 > 12 72 Te 0.96203270521076 0.58828031461081 0.30096517843008 127.600 > 12 73 Te 0.16171968538919 0.03796729478924 0.05096517843008 127.600 > 13 74 Te 0.66171968538919 0.03796729478924 0.05096517843008 127.600 > 13 75 Te 0.16171968538919 0.53796729478924 0.05096517843008 127.600 > 13 76 Te 0.66171968538919 0.53796729478924 0.05096517843008 127.600 > 13 77 Te 0.03796729478924 0.33828031461081 0.94903482156992 127.600 > 14 78 Te 0.53796729478924 0.33828031461081 0.94903482156992 127.600 > 14 79 Te 0.03796729478924 0.83828031461081 0.94903482156992 127.600 > 14 80 Te 0.53796729478924 0.83828031461081 0.94903482156992 127.600 > 14 81 Te 0.46203270521076 0.16171968538919 0.94903482156992 127.600 > 7 82 Te 0.96203270521076 0.16171968538919 0.94903482156992 127.600 > 7 83 Te 0.46203270521076 0.66171968538919 0.94903482156992 127.600 > 7 84 Te 0.96203270521076 0.66171968538919 0.94903482156992 127.600 > 7 85 Te 0.33828031461081 0.28796729478924 0.19903482156992 127.600 > 8 86 Te 0.83828031461081 0.28796729478924 0.19903482156992 127.600 > 8 87 Te 0.33828031461081 0.78796729478924 0.19903482156992 127.600 > 8 88 Te 0.83828031461081 0.78796729478924 0.19903482156992 127.600 > 8 89 Te 0.03796729478924 0.41171968538919 0.30096517843008 127.600 > 9 90 Te 0.53796729478924 0.41171968538919 0.30096517843008 127.600 > 9 91 Te 0.03796729478924 0.91171968538919 0.30096517843008 127.600 > 9 92 Te 0.53796729478924 0.91171968538919 0.30096517843008 127.600 > 9 93 Te 0.33828031461081 0.46203270521076 0.05096517843008 127.600 > 10 94 Te 0.83828031461081 0.46203270521076 0.05096517843008 127.600 > 10 95 Te 0.33828031461081 0.96203270521076 0.05096517843008 127.600 > 10 96 Te 0.83828031461081 0.96203270521076 0.05096517843008 127.600 > 10 97 Te 0.41171968538919 0.46203270521076 0.69903482156992 127.600 > 11 98 Te 0.91171968538919 0.46203270521076 0.69903482156992 127.600 > 11 99 Te 0.41171968538919 0.96203270521076 0.69903482156992 127.600 > 11 100 Te 0.91171968538919 0.96203270521076 0.69903482156992 127.600 > 11 101 Te 0.21203270521076 0.33828031461081 0.80096517843008 127.600 > 12 102 Te 0.71203270521076 0.33828031461081 0.80096517843008 127.600 > 12 103 Te 0.21203270521076 0.83828031461081 0.80096517843008 127.600 > 12 104 Te 0.71203270521076 0.83828031461081 0.80096517843008 127.600 > 12 105 Te 0.41171968538919 0.28796729478924 0.55096517843008 127.600 > 13 106 Te 0.91171968538919 0.28796729478924 0.55096517843008 127.600 > 13 107 Te 0.41171968538919 0.78796729478924 0.55096517843008 127.600 > 13 108 Te 0.91171968538919 0.78796729478924 0.55096517843008 127.600 > 13 109 Te 0.28796729478924 0.08828031461081 0.44903482156992 127.600 > 14 110 Te 0.78796729478924 0.08828031461081 0.44903482156992 127.600 > 14 111 Te 0.28796729478924 0.58828031461081 0.44903482156992 127.600 > 14 112 Te 0.78796729478924 0.58828031461081 0.44903482156992 127.600 > 14----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 13.1596716 0.0000000 0.0000000 0.0000000 13.1596716 0.0000000 0.0000000 0.0000000 13.0713955-------------------------- Born effective charges -------------------------- 1 Ca 2.4906392 0.0934739 0.0000000 -0.0934739 2.4906392 0.0000000 0.0000000 -0.0000000 3.0782799 2 Ca 2.4906392 -0.0934739 0.0000000 0.0934739 2.4906392 0.0000000 0.0000000 -0.0000000 3.0782799 3 Nd 4.0192883 0.0000000 0.0000000 0.0000000 4.2708658 -0.3472989 0.0000000 -0.1302036 3.7734158 4 Nd 4.2708658 0.0000000 -0.3472989 0.0000000 4.0192883 0.0000000 -0.1302036 -0.0000000 3.7734158 5 Nd 4.0192883 0.0000000 0.0000000 0.0000000 4.2708658 0.3472989 0.0000000 0.1302036 3.7734158 6 Nd 4.2708658 0.0000000 0.3472989 0.0000000 4.0192883 0.0000000 0.1302036 -0.0000000 3.7734158 7 Te -3.0434438 0.1552486 0.3189552 0.2680033 -2.3469529 -0.2009387 0.4737376 -0.0521954 -2.6562778 8 Te -2.3469529 0.2680033 0.2009387 0.1552486 -3.0434438 -0.3189552 0.0521954 -0.4737376 -2.6562778 9 Te -3.0434438 -0.1552486 0.3189552 -0.2680033 -2.3469529 0.2009387 0.4737376 0.0521954 -2.6562778 10 Te -2.3469529 -0.2680033 -0.2009387 -0.1552486 -3.0434438 -0.3189552 -0.0521954 -0.4737376 -2.6562778 11 Te -2.3469529 0.2680033 -0.2009387 0.1552486 -3.0434438 0.3189552 -0.0521954 0.4737376 -2.6562778 12 Te -3.0434438 -0.1552486 -0.3189552 -0.2680033 -2.3469529 -0.2009387 -0.4737376 -0.0521954 -2.6562778 13 Te -2.3469529 -0.2680033 0.2009387 -0.1552486 -3.0434438 0.3189552 0.0521954 0.4737376 -2.6562778 14 Te -3.0434438 0.1552486 -0.3189552 0.2680033 -2.3469529 0.2009387 -0.4737376 0.0521954 -2.6562778----------------------------------------------------------------------------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: 336/336Permutation basis: 8736/8736Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 937Number of blocks in projector: 937Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 390Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 236Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 192Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 119Use standard eigh solver.Tree of FC basis block matrices:- (937, 920), data: False|-- (119, 116), data: True|-- (192, 189), data: True|-- (236, 231), data: True|-- (390, 384), data: True-----Solver_atoms: 1 -- 112 / 112Time (Solver_compr_matrix_reshape): 0.003Solver_block: 100 / 240 - Time: 1.020Solver_block: 200 / 240 - Time: 1.001Solver_block: 240 / 240 - Time: 0.468Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.508--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 336/336Permutation basis: 8736/8736Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 937Number of blocks in projector: 937Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 390Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 236Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 192Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 119Use standard eigh solver.Tree of FC basis block matrices:- (937, 920), data: False|-- (119, 116), data: True|-- (192, 189), data: True|-- (236, 231), data: True|-- (390, 384), 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 09:29:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 09:29:32]-------------------------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): [2 2 1]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I-42d (122)------------------------------ primitive cell ------------------------------Lattice vectors: a -4.688379065000001 4.688379065000001 4.735677280000000 b 4.688379065000001 -4.688379065000001 4.735677280000000 c 4.688379065000001 4.688379065000001 -4.735677280000000Atomic positions (fractional): 1 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 2 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 3 Nd 0.37500000000000 0.74964141155062 0.87464141155062 144.242 4 Nd 0.49964141155062 0.62500000000000 0.37464141155062 144.242 5 Nd 0.87500000000000 0.50035858844938 0.12535858844938 144.242 6 Nd 0.25035858844938 0.12500000000000 0.62535858844938 144.242 7 Te 0.27247419234830 0.87310023199143 0.24750478119990 127.600 8 Te 0.77496941114840 0.87559545079153 0.25249521880010 127.600 9 Te 0.12440454920847 0.37689976800857 0.89937396035687 127.600 10 Te 0.97503058885160 0.72752580765170 0.60062603964313 127.600 11 Te 0.62310023199143 0.52247419234830 0.74750478119990 127.600 12 Te 0.47752580765170 0.22503058885160 0.10062603964313 127.600 13 Te 0.12689976800857 0.37440454920847 0.39937396035687 127.600 14 Te 0.62559545079153 0.02496941114840 0.75249521880010 127.600-------------------------------- supercell ---------------------------------Lattice vectors: a 18.753516260000005 0.000000000000000 0.000000000000000 b 0.000000000000000 18.753516260000005 0.000000000000000 c 0.000000000000000 0.000000000000000 9.471354560000000Atomic positions (fractional): 1 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 1 2 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 1 3 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 1 4 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 1 5 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 5 6 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 5 7 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 5 8 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 5 9 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 1 10 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 1 11 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 1 12 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 1 13 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 5 14 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 5 15 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 5 16 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 5 17 Nd 0.31232070577531 0.12500000000000 0.12500000000000 144.242 > 17 18 Nd 0.81232070577531 0.12500000000000 0.12500000000000 144.242 > 17 19 Nd 0.31232070577531 0.62500000000000 0.12500000000000 144.242 > 17 20 Nd 0.81232070577531 0.62500000000000 0.12500000000000 144.242 > 17 21 Nd 0.12500000000000 0.06232070577531 0.37500000000000 144.242 > 21 22 Nd 0.62500000000000 0.06232070577531 0.37500000000000 144.242 > 21 23 Nd 0.12500000000000 0.56232070577531 0.37500000000000 144.242 > 21 24 Nd 0.62500000000000 0.56232070577531 0.37500000000000 144.242 > 21 25 Nd 0.43767929422469 0.12500000000000 0.62500000000000 144.242 > 25 26 Nd 0.93767929422469 0.12500000000000 0.62500000000000 144.242 > 25 27 Nd 0.43767929422469 0.62500000000000 0.62500000000000 144.242 > 25 28 Nd 0.93767929422469 0.62500000000000 0.62500000000000 144.242 > 25 29 Nd 0.12500000000000 0.18767929422469 0.87500000000000 144.242 > 29 30 Nd 0.62500000000000 0.18767929422469 0.87500000000000 144.242 > 29 31 Nd 0.12500000000000 0.68767929422469 0.87500000000000 144.242 > 29 32 Nd 0.62500000000000 0.68767929422469 0.87500000000000 144.242 > 29 33 Nd 0.06232070577531 0.37500000000000 0.62500000000000 144.242 > 17 34 Nd 0.56232070577531 0.37500000000000 0.62500000000000 144.242 > 17 35 Nd 0.06232070577531 0.87500000000000 0.62500000000000 144.242 > 17 36 Nd 0.56232070577531 0.87500000000000 0.62500000000000 144.242 > 17 37 Nd 0.37500000000000 0.31232070577531 0.87500000000000 144.242 > 21 38 Nd 0.87500000000000 0.31232070577531 0.87500000000000 144.242 > 21 39 Nd 0.37500000000000 0.81232070577531 0.87500000000000 144.242 > 21 40 Nd 0.87500000000000 0.81232070577531 0.87500000000000 144.242 > 21 41 Nd 0.18767929422469 0.37500000000000 0.12500000000000 144.242 > 25 42 Nd 0.68767929422469 0.37500000000000 0.12500000000000 144.242 > 25 43 Nd 0.18767929422469 0.87500000000000 0.12500000000000 144.242 > 25 44 Nd 0.68767929422469 0.87500000000000 0.12500000000000 144.242 > 25 45 Nd 0.37500000000000 0.43767929422469 0.37500000000000 144.242 > 29 46 Nd 0.87500000000000 0.43767929422469 0.37500000000000 144.242 > 29 47 Nd 0.37500000000000 0.93767929422469 0.37500000000000 144.242 > 29 48 Nd 0.87500000000000 0.93767929422469 0.37500000000000 144.242 > 29 49 Te 0.21203270521076 0.41171968538919 0.44903482156992 127.600 > 49 50 Te 0.71203270521076 0.41171968538919 0.44903482156992 127.600 > 49 51 Te 0.21203270521076 0.91171968538919 0.44903482156992 127.600 > 49 52 Te 0.71203270521076 0.91171968538919 0.44903482156992 127.600 > 49 53 Te 0.08828031461081 0.03796729478924 0.69903482156992 127.600 > 53 54 Te 0.58828031461081 0.03796729478924 0.69903482156992 127.600 > 53 55 Te 0.08828031461081 0.53796729478924 0.69903482156992 127.600 > 53 56 Te 0.58828031461081 0.53796729478924 0.69903482156992 127.600 > 53 57 Te 0.28796729478924 0.16171968538919 0.80096517843008 127.600 > 57 58 Te 0.78796729478924 0.16171968538919 0.80096517843008 127.600 > 57 59 Te 0.28796729478924 0.66171968538919 0.80096517843008 127.600 > 57 60 Te 0.78796729478924 0.66171968538919 0.80096517843008 127.600 > 57 61 Te 0.08828031461081 0.21203270521076 0.55096517843008 127.600 > 61 62 Te 0.58828031461081 0.21203270521076 0.55096517843008 127.600 > 61 63 Te 0.08828031461081 0.71203270521076 0.55096517843008 127.600 > 61 64 Te 0.58828031461081 0.71203270521076 0.55096517843008 127.600 > 61 65 Te 0.16171968538919 0.21203270521076 0.19903482156992 127.600 > 65 66 Te 0.66171968538919 0.21203270521076 0.19903482156992 127.600 > 65 67 Te 0.16171968538919 0.71203270521076 0.19903482156992 127.600 > 65 68 Te 0.66171968538919 0.71203270521076 0.19903482156992 127.600 > 65 69 Te 0.46203270521076 0.08828031461081 0.30096517843008 127.600 > 69 70 Te 0.96203270521076 0.08828031461081 0.30096517843008 127.600 > 69 71 Te 0.46203270521076 0.58828031461081 0.30096517843008 127.600 > 69 72 Te 0.96203270521076 0.58828031461081 0.30096517843008 127.600 > 69 73 Te 0.16171968538919 0.03796729478924 0.05096517843008 127.600 > 73 74 Te 0.66171968538919 0.03796729478924 0.05096517843008 127.600 > 73 75 Te 0.16171968538919 0.53796729478924 0.05096517843008 127.600 > 73 76 Te 0.66171968538919 0.53796729478924 0.05096517843008 127.600 > 73 77 Te 0.03796729478924 0.33828031461081 0.94903482156992 127.600 > 77 78 Te 0.53796729478924 0.33828031461081 0.94903482156992 127.600 > 77 79 Te 0.03796729478924 0.83828031461081 0.94903482156992 127.600 > 77 80 Te 0.53796729478924 0.83828031461081 0.94903482156992 127.600 > 77 81 Te 0.46203270521076 0.16171968538919 0.94903482156992 127.600 > 49 82 Te 0.96203270521076 0.16171968538919 0.94903482156992 127.600 > 49 83 Te 0.46203270521076 0.66171968538919 0.94903482156992 127.600 > 49 84 Te 0.96203270521076 0.66171968538919 0.94903482156992 127.600 > 49 85 Te 0.33828031461081 0.28796729478924 0.19903482156992 127.600 > 53 86 Te 0.83828031461081 0.28796729478924 0.19903482156992 127.600 > 53 87 Te 0.33828031461081 0.78796729478924 0.19903482156992 127.600 > 53 88 Te 0.83828031461081 0.78796729478924 0.19903482156992 127.600 > 53 89 Te 0.03796729478924 0.41171968538919 0.30096517843008 127.600 > 57 90 Te 0.53796729478924 0.41171968538919 0.30096517843008 127.600 > 57 91 Te 0.03796729478924 0.91171968538919 0.30096517843008 127.600 > 57 92 Te 0.53796729478924 0.91171968538919 0.30096517843008 127.600 > 57 93 Te 0.33828031461081 0.46203270521076 0.05096517843008 127.600 > 61 94 Te 0.83828031461081 0.46203270521076 0.05096517843008 127.600 > 61 95 Te 0.33828031461081 0.96203270521076 0.05096517843008 127.600 > 61 96 Te 0.83828031461081 0.96203270521076 0.05096517843008 127.600 > 61 97 Te 0.41171968538919 0.46203270521076 0.69903482156992 127.600 > 65 98 Te 0.91171968538919 0.46203270521076 0.69903482156992 127.600 > 65 99 Te 0.41171968538919 0.96203270521076 0.69903482156992 127.600 > 65 100 Te 0.91171968538919 0.96203270521076 0.69903482156992 127.600 > 65 101 Te 0.21203270521076 0.33828031461081 0.80096517843008 127.600 > 69 102 Te 0.71203270521076 0.33828031461081 0.80096517843008 127.600 > 69 103 Te 0.21203270521076 0.83828031461081 0.80096517843008 127.600 > 69 104 Te 0.71203270521076 0.83828031461081 0.80096517843008 127.600 > 69 105 Te 0.41171968538919 0.28796729478924 0.55096517843008 127.600 > 73 106 Te 0.91171968538919 0.28796729478924 0.55096517843008 127.600 > 73 107 Te 0.41171968538919 0.78796729478924 0.55096517843008 127.600 > 73 108 Te 0.91171968538919 0.78796729478924 0.55096517843008 127.600 > 73 109 Te 0.28796729478924 0.08828031461081 0.44903482156992 127.600 > 77 110 Te 0.78796729478924 0.08828031461081 0.44903482156992 127.600 > 77 111 Te 0.28796729478924 0.58828031461081 0.44903482156992 127.600 > 77 112 Te 0.78796729478924 0.58828031461081 0.44903482156992 127.600 > 77----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 13.1596716 0.0000000 0.0000000 0.0000000 13.1596716 0.0000000 0.0000000 0.0000000 13.0713955-------------------------- Born effective charges -------------------------- 1 Ca 2.4906392 0.0934739 0.0000000 -0.0934739 2.4906392 0.0000000 0.0000000 -0.0000000 3.0782799 2 Ca 2.4906392 -0.0934739 0.0000000 0.0934739 2.4906392 0.0000000 0.0000000 -0.0000000 3.0782799 3 Nd 4.0192883 0.0000000 0.0000000 0.0000000 4.2708658 -0.3472989 0.0000000 -0.1302036 3.7734158 4 Nd 4.2708658 0.0000000 -0.3472989 0.0000000 4.0192883 0.0000000 -0.1302036 -0.0000000 3.7734158 5 Nd 4.0192883 0.0000000 0.0000000 0.0000000 4.2708658 0.3472989 0.0000000 0.1302036 3.7734158 6 Nd 4.2708658 0.0000000 0.3472989 0.0000000 4.0192883 0.0000000 0.1302036 -0.0000000 3.7734158 7 Te -3.0434438 0.1552486 0.3189552 0.2680033 -2.3469529 -0.2009387 0.4737376 -0.0521954 -2.6562778 8 Te -2.3469529 0.2680033 0.2009387 0.1552486 -3.0434438 -0.3189552 0.0521954 -0.4737376 -2.6562778 9 Te -3.0434438 -0.1552486 0.3189552 -0.2680033 -2.3469529 0.2009387 0.4737376 0.0521954 -2.6562778 10 Te -2.3469529 -0.2680033 -0.2009387 -0.1552486 -3.0434438 -0.3189552 -0.0521954 -0.4737376 -2.6562778 11 Te -2.3469529 0.2680033 -0.2009387 0.1552486 -3.0434438 0.3189552 -0.0521954 0.4737376 -2.6562778 12 Te -3.0434438 -0.1552486 -0.3189552 -0.2680033 -2.3469529 -0.2009387 -0.4737376 -0.0521954 -2.6562778 13 Te -2.3469529 -0.2680033 0.2009387 -0.1552486 -3.0434438 0.3189552 0.0521954 0.4737376 -2.6562778 14 Te -3.0434438 0.1552486 -0.3189552 0.2680033 -2.3469529 0.2009387 -0.4737376 0.0521954 -2.6562778----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 17, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 49, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000001 (yx) 0.00000001 (yx) 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 09:29:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 09:29:44]-------------------------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): [2 2 1]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I-42d (122)------------------------------ primitive cell ------------------------------Lattice vectors: a -4.688379065000001 4.688379065000001 4.735677280000000 b 4.688379065000001 -4.688379065000001 4.735677280000000 c 4.688379065000001 4.688379065000001 -4.735677280000000Atomic positions (fractional): 1 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 2 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 3 Nd 0.37500000000000 0.74964141155062 0.87464141155062 144.242 4 Nd 0.49964141155062 0.62500000000000 0.37464141155062 144.242 5 Nd 0.87500000000000 0.50035858844938 0.12535858844938 144.242 6 Nd 0.25035858844938 0.12500000000000 0.62535858844938 144.242 7 Te 0.27247419234830 0.87310023199143 0.24750478119990 127.600 8 Te 0.77496941114840 0.87559545079153 0.25249521880010 127.600 9 Te 0.12440454920847 0.37689976800857 0.89937396035687 127.600 10 Te 0.97503058885160 0.72752580765170 0.60062603964313 127.600 11 Te 0.62310023199143 0.52247419234830 0.74750478119990 127.600 12 Te 0.47752580765170 0.22503058885160 0.10062603964313 127.600 13 Te 0.12689976800857 0.37440454920847 0.39937396035687 127.600 14 Te 0.62559545079153 0.02496941114840 0.75249521880010 127.600-------------------------------- supercell ---------------------------------Lattice vectors: a 18.753516260000005 0.000000000000000 0.000000000000000 b 0.000000000000000 18.753516260000005 0.000000000000000 c 0.000000000000000 0.000000000000000 9.471354560000000Atomic positions (fractional): 1 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 1 2 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 1 3 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 1 4 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 1 5 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 5 6 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 5 7 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 5 8 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 5 9 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 1 10 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 1 11 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 1 12 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 1 13 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 5 14 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 5 15 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 5 16 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 5 17 Nd 0.31232070577531 0.12500000000000 0.12500000000000 144.242 > 17 18 Nd 0.81232070577531 0.12500000000000 0.12500000000000 144.242 > 17 19 Nd 0.31232070577531 0.62500000000000 0.12500000000000 144.242 > 17 20 Nd 0.81232070577531 0.62500000000000 0.12500000000000 144.242 > 17 21 Nd 0.12500000000000 0.06232070577531 0.37500000000000 144.242 > 21 22 Nd 0.62500000000000 0.06232070577531 0.37500000000000 144.242 > 21 23 Nd 0.12500000000000 0.56232070577531 0.37500000000000 144.242 > 21 24 Nd 0.62500000000000 0.56232070577531 0.37500000000000 144.242 > 21 25 Nd 0.43767929422469 0.12500000000000 0.62500000000000 144.242 > 25 26 Nd 0.93767929422469 0.12500000000000 0.62500000000000 144.242 > 25 27 Nd 0.43767929422469 0.62500000000000 0.62500000000000 144.242 > 25 28 Nd 0.93767929422469 0.62500000000000 0.62500000000000 144.242 > 25 29 Nd 0.12500000000000 0.18767929422469 0.87500000000000 144.242 > 29 30 Nd 0.62500000000000 0.18767929422469 0.87500000000000 144.242 > 29 31 Nd 0.12500000000000 0.68767929422469 0.87500000000000 144.242 > 29 32 Nd 0.62500000000000 0.68767929422469 0.87500000000000 144.242 > 29 33 Nd 0.06232070577531 0.37500000000000 0.62500000000000 144.242 > 17 34 Nd 0.56232070577531 0.37500000000000 0.62500000000000 144.242 > 17 35 Nd 0.06232070577531 0.87500000000000 0.62500000000000 144.242 > 17 36 Nd 0.56232070577531 0.87500000000000 0.62500000000000 144.242 > 17 37 Nd 0.37500000000000 0.31232070577531 0.87500000000000 144.242 > 21 38 Nd 0.87500000000000 0.31232070577531 0.87500000000000 144.242 > 21 39 Nd 0.37500000000000 0.81232070577531 0.87500000000000 144.242 > 21 40 Nd 0.87500000000000 0.81232070577531 0.87500000000000 144.242 > 21 41 Nd 0.18767929422469 0.37500000000000 0.12500000000000 144.242 > 25 42 Nd 0.68767929422469 0.37500000000000 0.12500000000000 144.242 > 25 43 Nd 0.18767929422469 0.87500000000000 0.12500000000000 144.242 > 25 44 Nd 0.68767929422469 0.87500000000000 0.12500000000000 144.242 > 25 45 Nd 0.37500000000000 0.43767929422469 0.37500000000000 144.242 > 29 46 Nd 0.87500000000000 0.43767929422469 0.37500000000000 144.242 > 29 47 Nd 0.37500000000000 0.93767929422469 0.37500000000000 144.242 > 29 48 Nd 0.87500000000000 0.93767929422469 0.37500000000000 144.242 > 29 49 Te 0.21203270521076 0.41171968538919 0.44903482156992 127.600 > 49 50 Te 0.71203270521076 0.41171968538919 0.44903482156992 127.600 > 49 51 Te 0.21203270521076 0.91171968538919 0.44903482156992 127.600 > 49 52 Te 0.71203270521076 0.91171968538919 0.44903482156992 127.600 > 49 53 Te 0.08828031461081 0.03796729478924 0.69903482156992 127.600 > 53 54 Te 0.58828031461081 0.03796729478924 0.69903482156992 127.600 > 53 55 Te 0.08828031461081 0.53796729478924 0.69903482156992 127.600 > 53 56 Te 0.58828031461081 0.53796729478924 0.69903482156992 127.600 > 53 57 Te 0.28796729478924 0.16171968538919 0.80096517843008 127.600 > 57 58 Te 0.78796729478924 0.16171968538919 0.80096517843008 127.600 > 57 59 Te 0.28796729478924 0.66171968538919 0.80096517843008 127.600 > 57 60 Te 0.78796729478924 0.66171968538919 0.80096517843008 127.600 > 57 61 Te 0.08828031461081 0.21203270521076 0.55096517843008 127.600 > 61 62 Te 0.58828031461081 0.21203270521076 0.55096517843008 127.600 > 61 63 Te 0.08828031461081 0.71203270521076 0.55096517843008 127.600 > 61 64 Te 0.58828031461081 0.71203270521076 0.55096517843008 127.600 > 61 65 Te 0.16171968538919 0.21203270521076 0.19903482156992 127.600 > 65 66 Te 0.66171968538919 0.21203270521076 0.19903482156992 127.600 > 65 67 Te 0.16171968538919 0.71203270521076 0.19903482156992 127.600 > 65 68 Te 0.66171968538919 0.71203270521076 0.19903482156992 127.600 > 65 69 Te 0.46203270521076 0.08828031461081 0.30096517843008 127.600 > 69 70 Te 0.96203270521076 0.08828031461081 0.30096517843008 127.600 > 69 71 Te 0.46203270521076 0.58828031461081 0.30096517843008 127.600 > 69 72 Te 0.96203270521076 0.58828031461081 0.30096517843008 127.600 > 69 73 Te 0.16171968538919 0.03796729478924 0.05096517843008 127.600 > 73 74 Te 0.66171968538919 0.03796729478924 0.05096517843008 127.600 > 73 75 Te 0.16171968538919 0.53796729478924 0.05096517843008 127.600 > 73 76 Te 0.66171968538919 0.53796729478924 0.05096517843008 127.600 > 73 77 Te 0.03796729478924 0.33828031461081 0.94903482156992 127.600 > 77 78 Te 0.53796729478924 0.33828031461081 0.94903482156992 127.600 > 77 79 Te 0.03796729478924 0.83828031461081 0.94903482156992 127.600 > 77 80 Te 0.53796729478924 0.83828031461081 0.94903482156992 127.600 > 77 81 Te 0.46203270521076 0.16171968538919 0.94903482156992 127.600 > 49 82 Te 0.96203270521076 0.16171968538919 0.94903482156992 127.600 > 49 83 Te 0.46203270521076 0.66171968538919 0.94903482156992 127.600 > 49 84 Te 0.96203270521076 0.66171968538919 0.94903482156992 127.600 > 49 85 Te 0.33828031461081 0.28796729478924 0.19903482156992 127.600 > 53 86 Te 0.83828031461081 0.28796729478924 0.19903482156992 127.600 > 53 87 Te 0.33828031461081 0.78796729478924 0.19903482156992 127.600 > 53 88 Te 0.83828031461081 0.78796729478924 0.19903482156992 127.600 > 53 89 Te 0.03796729478924 0.41171968538919 0.30096517843008 127.600 > 57 90 Te 0.53796729478924 0.41171968538919 0.30096517843008 127.600 > 57 91 Te 0.03796729478924 0.91171968538919 0.30096517843008 127.600 > 57 92 Te 0.53796729478924 0.91171968538919 0.30096517843008 127.600 > 57 93 Te 0.33828031461081 0.46203270521076 0.05096517843008 127.600 > 61 94 Te 0.83828031461081 0.46203270521076 0.05096517843008 127.600 > 61 95 Te 0.33828031461081 0.96203270521076 0.05096517843008 127.600 > 61 96 Te 0.83828031461081 0.96203270521076 0.05096517843008 127.600 > 61 97 Te 0.41171968538919 0.46203270521076 0.69903482156992 127.600 > 65 98 Te 0.91171968538919 0.46203270521076 0.69903482156992 127.600 > 65 99 Te 0.41171968538919 0.96203270521076 0.69903482156992 127.600 > 65 100 Te 0.91171968538919 0.96203270521076 0.69903482156992 127.600 > 65 101 Te 0.21203270521076 0.33828031461081 0.80096517843008 127.600 > 69 102 Te 0.71203270521076 0.33828031461081 0.80096517843008 127.600 > 69 103 Te 0.21203270521076 0.83828031461081 0.80096517843008 127.600 > 69 104 Te 0.71203270521076 0.83828031461081 0.80096517843008 127.600 > 69 105 Te 0.41171968538919 0.28796729478924 0.55096517843008 127.600 > 73 106 Te 0.91171968538919 0.28796729478924 0.55096517843008 127.600 > 73 107 Te 0.41171968538919 0.78796729478924 0.55096517843008 127.600 > 73 108 Te 0.91171968538919 0.78796729478924 0.55096517843008 127.600 > 73 109 Te 0.28796729478924 0.08828031461081 0.44903482156992 127.600 > 77 110 Te 0.78796729478924 0.08828031461081 0.44903482156992 127.600 > 77 111 Te 0.28796729478924 0.58828031461081 0.44903482156992 127.600 > 77 112 Te 0.78796729478924 0.58828031461081 0.44903482156992 127.600 > 77----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 13.1596716 0.0000000 0.0000000 0.0000000 13.1596716 0.0000000 0.0000000 0.0000000 13.0713955-------------------------- Born effective charges -------------------------- 1 Ca 2.4906392 0.0934739 0.0000000 -0.0934739 2.4906392 0.0000000 0.0000000 -0.0000000 3.0782799 2 Ca 2.4906392 -0.0934739 0.0000000 0.0934739 2.4906392 0.0000000 0.0000000 -0.0000000 3.0782799 3 Nd 4.0192883 0.0000000 0.0000000 0.0000000 4.2708658 -0.3472989 0.0000000 -0.1302036 3.7734158 4 Nd 4.2708658 0.0000000 -0.3472989 0.0000000 4.0192883 0.0000000 -0.1302036 -0.0000000 3.7734158 5 Nd 4.0192883 0.0000000 0.0000000 0.0000000 4.2708658 0.3472989 0.0000000 0.1302036 3.7734158 6 Nd 4.2708658 0.0000000 0.3472989 0.0000000 4.0192883 0.0000000 0.1302036 -0.0000000 3.7734158 7 Te -3.0434438 0.1552486 0.3189552 0.2680033 -2.3469529 -0.2009387 0.4737376 -0.0521954 -2.6562778 8 Te -2.3469529 0.2680033 0.2009387 0.1552486 -3.0434438 -0.3189552 0.0521954 -0.4737376 -2.6562778 9 Te -3.0434438 -0.1552486 0.3189552 -0.2680033 -2.3469529 0.2009387 0.4737376 0.0521954 -2.6562778 10 Te -2.3469529 -0.2680033 -0.2009387 -0.1552486 -3.0434438 -0.3189552 -0.0521954 -0.4737376 -2.6562778 11 Te -2.3469529 0.2680033 -0.2009387 0.1552486 -3.0434438 0.3189552 -0.0521954 0.4737376 -2.6562778 12 Te -3.0434438 -0.1552486 -0.3189552 -0.2680033 -2.3469529 -0.2009387 -0.4737376 -0.0521954 -2.6562778 13 Te -2.3469529 -0.2680033 0.2009387 -0.1552486 -3.0434438 0.3189552 0.0521954 0.4737376 -2.6562778 14 Te -3.0434438 0.1552486 -0.3189552 0.2680033 -2.3469529 0.2009387 -0.4737376 0.0521954 -2.6562778----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy)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 ... [ 8 8 8 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.56, Number of G-points: 321, Lambda: 0.21Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/59) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 59Calculating 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 1.859 ( -0.000 -0.000 0.000) 0.000 2.011 ( 0.000 0.000 0.000) 0.000 2.045 ( -0.000 -0.000 0.000) 0.000 2.045 ( -0.000 -0.000 0.000) 0.000 2.113 ( 0.000 -0.000 0.000) 0.000 2.113 ( 0.000 0.000 0.000) 0.000 2.207 ( 0.000 0.000 0.000) 0.000 2.229 ( 0.000 -0.000 0.000) 0.000 2.233 ( 0.000 -0.000 0.000) 0.000 2.244 ( 0.000 0.000 0.000) 0.000 2.244 ( 0.000 -0.000 0.000) 0.000 2.587 ( 0.000 0.000 0.000) 0.000 2.603 ( 0.000 0.000 0.000) 0.000 2.637 ( 0.000 0.000 0.000) 0.000 2.637 ( 0.000 0.000 0.000) 0.000 2.648 ( -0.000 -0.000 0.000) 0.000 2.996 ( 0.000 0.000 0.000) 0.000 3.184 ( 0.000 0.000 0.000) 0.000 3.184 ( -0.000 0.000 0.000) 0.000 3.348 ( 0.000 -0.000 0.000) 0.000 3.364 ( 0.000 0.000 0.000) 0.000 3.364 ( 0.000 0.000 0.000) 0.000 3.495 ( 0.000 0.000 0.000) 0.000 3.502 ( 0.000 -0.000 0.000) 0.000 3.691 ( 0.000 0.000 0.000) 0.000 3.756 ( 0.000 0.000 0.000) 0.000 3.759 ( 0.000 -0.000 0.000) 0.000 3.759 ( 0.000 0.000 0.000) 0.000 3.900 ( 0.000 -0.000 0.000) 0.000 3.903 ( -0.000 0.000 0.000) 0.000 3.968 ( -0.000 0.000 0.000) 0.000 3.982 ( 0.000 0.000 0.000) 0.000 3.982 ( -0.000 -0.000 0.000) 0.000 4.074 ( 0.000 0.000 0.000) 0.000 4.093 ( -0.000 0.000 0.000) 0.000 5.053 ( 0.000 0.000 0.000) 0.000 5.053 ( 0.000 0.000 0.000) 0.000 5.155 ( 0.000 0.000 0.000) 0.000 5.155 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/59) =======================q-point: ( 0.12 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.348 ( 0.000 14.145 11.940) 18.511 0.399 ( 0.000 14.962 14.618) 20.917 0.682 ( 0.000 27.922 22.426) 35.813 1.860 ( 0.000 -4.385 3.994) 5.932 1.921 ( -0.000 -6.011 -1.581) 6.216 2.024 ( -0.000 -5.848 -3.184) 6.659 2.072 ( 0.000 0.341 2.371) 2.396 2.091 ( 0.000 -0.186 0.646) 0.672 2.130 ( 0.000 -0.482 0.362) 0.602 2.157 ( -0.000 3.282 -2.214) 3.959 2.177 ( -0.000 -1.046 -2.044) 2.296 2.229 ( 0.000 -0.559 0.933) 1.088 2.314 ( 0.000 3.498 3.505) 4.952 2.387 ( 0.000 11.061 -0.331) 11.066 2.555 ( -0.000 -3.100 -2.628) 4.064 2.580 ( -0.000 -2.208 -0.022) 2.208 2.594 ( -0.000 -3.799 -2.526) 4.562 2.674 ( 0.000 0.652 3.089) 3.157 2.714 ( 0.000 4.041 -0.399) 4.061 3.006 ( 0.000 1.516 0.196) 1.529 3.138 ( -0.000 0.658 -7.284) 7.313 3.161 ( -0.000 2.956 -8.189) 8.706 3.351 ( 0.000 -2.810 1.607) 3.237 3.379 ( 0.000 -1.048 2.125) 2.370 3.400 ( 0.000 -1.709 0.852) 1.910 3.470 ( -0.000 1.211 -3.329) 3.542 3.618 ( 0.000 -12.956 5.447) 14.054 3.658 ( -0.000 -2.532 -2.869) 3.827 3.703 ( -0.000 -2.125 -2.859) 3.562 3.782 ( -0.000 2.390 -1.347) 2.743 3.864 ( -0.000 -1.818 -2.339) 2.962 3.878 ( -0.000 -1.796 0.014) 1.796 3.950 ( 0.000 0.113 3.313) 3.315 3.999 ( 0.000 0.041 3.620) 3.620 4.008 ( 0.000 1.263 2.741) 3.018 4.081 ( 0.000 -1.105 2.757) 2.970 4.117 ( 0.000 2.070 2.320) 3.109 4.430 ( 0.000 -15.451 15.345) 21.776 5.045 ( -0.000 0.034 -1.080) 1.080 5.142 ( -0.000 1.506 -0.803) 1.706 5.169 ( 0.000 0.777 1.092) 1.340 5.410 ( -0.000 13.795 -15.588) 20.816======================= Grid point 2 (3/59) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.685 ( 0.000 13.304 11.188) 17.383 0.783 ( 0.000 14.090 13.917) 19.804 1.318 ( 0.000 24.600 19.719) 31.527 1.797 ( -0.000 -8.508 -4.935) 9.836 1.820 ( -0.000 -4.219 0.013) 4.219 1.953 ( 0.000 -4.418 5.536) 7.082 2.058 ( -0.000 -3.150 -3.320) 4.577 2.101 ( 0.000 -0.918 1.989) 2.190 2.140 ( 0.000 0.338 1.645) 1.679 2.174 ( 0.000 0.501 1.924) 1.988 2.187 ( 0.000 2.291 -0.087) 2.293 2.249 ( 0.000 4.103 0.079) 4.104 2.382 ( 0.000 -2.105 2.204) 3.048 2.447 ( -0.000 0.630 -3.480) 3.536 2.482 ( -0.000 -5.031 -3.571) 6.169 2.530 ( 0.000 6.097 -0.727) 6.141 2.587 ( 0.000 2.281 0.782) 2.411 2.719 ( 0.000 0.119 2.548) 2.551 2.763 ( 0.000 2.987 0.696) 3.067 3.002 ( -0.000 -1.118 -8.482) 8.556 3.052 ( -0.000 1.377 -1.479) 2.020 3.106 ( -0.000 3.009 -5.091) 5.914 3.296 ( -0.000 -5.170 -2.360) 5.683 3.352 ( -0.000 -3.243 0.702) 3.318 3.384 ( -0.000 -3.796 -0.455) 3.823 3.430 ( -0.000 -2.117 -3.815) 4.364 3.484 ( -0.000 -6.195 -5.077) 8.010 3.582 ( -0.000 -2.832 0.088) 2.833 3.642 ( -0.000 0.555 -4.413) 4.448 3.789 ( -0.000 0.270 -0.395) 0.479 3.833 ( 0.000 -0.514 0.391) 0.646 3.857 ( -0.000 -1.412 -0.140) 1.419 3.996 ( 0.000 0.978 2.072) 2.291 4.049 ( 0.000 0.716 3.221) 3.300 4.073 ( 0.000 0.471 3.423) 3.455 4.113 ( 0.000 0.013 3.934) 3.934 4.172 ( 0.000 1.232 2.557) 2.838 4.420 ( 0.000 -7.741 6.474) 10.091 5.030 ( -0.000 0.223 -1.203) 1.224 5.151 ( -0.000 1.679 -1.118) 2.017 5.198 ( 0.000 1.099 1.170) 1.605 5.382 ( -0.000 4.835 -7.293) 8.751======================= Grid point 3 (4/59) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.994 ( 0.000 11.758 10.078) 15.486 1.130 ( 0.000 11.781 11.442) 16.423 1.591 ( -0.000 -8.554 -7.210) 11.188 1.700 ( -0.000 0.907 -0.595) 1.085 1.889 ( 0.000 7.103 8.668) 11.206 1.937 ( 0.000 -2.932 1.959) 3.526 2.000 ( 0.000 -0.056 3.814) 3.814 2.116 ( 0.000 -0.802 1.885) 2.048 2.140 ( -0.000 1.454 -2.045) 2.509 2.220 ( 0.000 1.611 3.978) 4.292 2.247 ( 0.000 0.219 3.200) 3.207 2.307 ( -0.000 -3.442 -2.094) 4.029 2.334 ( 0.000 5.753 1.141) 5.865 2.378 ( -0.000 -3.763 -0.944) 3.879 2.478 ( 0.000 3.325 1.248) 3.552 2.579 ( -0.000 1.826 -4.436) 4.797 2.611 ( 0.000 0.981 0.811) 1.273 2.761 ( 0.000 -0.019 2.464) 2.464 2.792 ( -0.000 1.084 -3.930) 4.077 2.872 ( -0.000 0.726 -2.367) 2.476 3.027 ( -0.000 -0.054 -5.035) 5.035 3.104 ( -0.000 0.023 -2.492) 2.492 3.202 ( -0.000 -2.917 -2.425) 3.793 3.230 ( -0.000 -7.198 -5.793) 9.240 3.294 ( -0.000 -3.697 -3.186) 4.880 3.316 ( -0.000 -5.881 -0.078) 5.881 3.441 ( 0.000 0.778 1.085) 1.335 3.593 ( -0.000 1.280 -2.099) 2.458 3.598 ( -0.000 0.534 -0.378) 0.654 3.780 ( -0.000 -1.097 -0.073) 1.100 3.831 ( 0.000 -1.274 0.369) 1.326 3.853 ( -0.000 1.798 -0.696) 1.928 4.022 ( 0.000 -0.354 1.335) 1.381 4.094 ( 0.000 0.206 1.703) 1.716 4.099 ( 0.000 -0.424 2.177) 2.218 4.172 ( 0.000 0.089 3.012) 3.013 4.230 ( 0.000 3.295 2.084) 3.898 4.391 ( 0.000 -5.200 2.139) 5.622 5.020 ( -0.000 0.233 -0.738) 0.774 5.156 ( -0.000 1.059 -0.857) 1.362 5.223 ( 0.000 0.784 0.658) 1.023 5.353 ( -0.000 1.561 -3.364) 3.708======================= Grid point 4 (5/59) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 78Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.221 ( 0.000 -0.000 0.000) 0.000 1.272 ( 0.000 0.000 0.000) 0.000 1.482 ( 0.000 0.000 0.000) 0.000 1.616 ( 0.000 -0.000 0.000) 0.000 1.853 ( 0.000 0.000 0.000) 0.000 2.006 ( 0.000 0.000 0.000) 0.000 2.108 ( 0.000 -0.000 0.000) 0.000 2.132 ( 0.000 0.000 -0.000) 0.000 2.189 ( -0.000 -0.000 -0.000) 0.000 2.204 ( 0.000 0.000 0.000) 0.000 2.259 ( 0.000 0.000 -0.000) 0.000 2.286 ( 0.000 0.000 0.000) 0.000 2.391 ( 0.000 -0.000 0.000) 0.000 2.425 ( 0.000 0.000 0.000) 0.000 2.507 ( 0.000 0.000 -0.000) 0.000 2.528 ( 0.000 -0.000 0.000) 0.000 2.591 ( 0.000 0.000 0.000) 0.000 2.725 ( 0.000 0.000 0.000) 0.000 2.829 ( -0.000 -0.000 -0.000) 0.000 2.902 ( 0.000 0.000 0.000) 0.000 2.957 ( 0.000 0.000 0.000) 0.000 3.017 ( 0.000 0.000 0.000) 0.000 3.168 ( -0.000 0.000 -0.000) 0.000 3.171 ( 0.000 -0.000 0.000) 0.000 3.246 ( 0.000 0.000 0.000) 0.000 3.274 ( 0.000 0.000 0.000) 0.000 3.465 ( 0.000 0.000 0.000) 0.000 3.565 ( 0.000 0.000 0.000) 0.000 3.620 ( 0.000 0.000 0.000) 0.000 3.768 ( 0.000 0.000 0.000) 0.000 3.825 ( 0.000 0.000 0.000) 0.000 3.862 ( 0.000 0.000 0.000) 0.000 4.027 ( 0.000 0.000 0.000) 0.000 4.102 ( 0.000 0.000 0.000) 0.000 4.117 ( 0.000 0.000 0.000) 0.000 4.190 ( 0.000 0.000 0.000) 0.000 4.284 ( 0.000 -0.000 0.000) 0.000 4.355 ( 0.000 0.000 0.000) 0.000 5.017 ( 0.000 0.000 0.000) 0.000 5.157 ( 0.000 0.000 0.000) 0.000 5.233 ( 0.000 0.000 0.000) 0.000 5.340 ( 0.000 0.000 0.000) 0.000======================= Grid point 10 (6/59) =======================q-point: ( 0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.632 ( 9.315 9.315 13.598) 18.933 0.644 ( 11.340 11.340 12.112) 20.097 1.133 ( 13.065 13.065 26.837) 32.583 1.852 ( -3.865 -3.865 -2.752) 6.120 1.871 ( -5.217 -5.217 0.184) 7.380 1.992 ( -2.809 -2.809 2.054) 4.472 2.091 ( 0.333 0.333 -2.980) 3.017 2.092 ( 0.624 0.624 0.058) 0.884 2.124 ( 0.909 0.909 0.168) 1.296 2.136 ( 2.124 2.124 -0.567) 3.057 2.210 ( 0.838 0.838 3.905) 4.081 2.218 ( -1.892 -1.892 0.646) 2.753 2.384 ( 1.928 1.928 3.498) 4.435 2.429 ( 5.550 5.550 -2.216) 8.156 2.505 ( -2.832 -2.832 -3.439) 5.279 2.506 ( -1.955 -1.955 -3.778) 4.682 2.583 ( 0.772 0.772 0.447) 1.179 2.728 ( -0.127 -0.127 3.075) 3.081 2.730 ( 1.970 1.970 0.376) 2.812 3.005 ( -0.152 -0.152 -3.128) 3.136 3.051 ( 0.394 0.394 -3.451) 3.495 3.078 ( 1.861 1.861 -6.234) 6.766 3.355 ( -3.152 -3.152 2.149) 4.949 3.359 ( -1.571 -1.571 -3.315) 3.991 3.407 ( -0.804 -0.804 -1.753) 2.090 3.428 ( -0.437 -0.437 -0.553) 0.829 3.561 ( -4.998 -4.998 -4.836) 8.565 3.611 ( -1.956 -1.956 -5.764) 6.394 3.628 ( -5.214 -5.214 0.645) 7.402 3.756 ( -0.574 -0.574 -2.220) 2.364 3.848 ( 0.429 0.429 0.272) 0.664 3.881 ( -1.039 -1.039 1.429) 2.050 4.001 ( 0.962 0.962 2.491) 2.838 4.034 ( 0.587 0.587 3.328) 3.430 4.045 ( 0.747 0.747 2.822) 3.013 4.144 ( 1.966 1.966 1.146) 3.007 4.149 ( -0.068 -0.068 3.869) 3.870 4.490 ( -8.621 -8.621 6.808) 13.963 5.045 ( 1.484 1.484 -1.461) 2.558 5.135 ( 1.871 1.871 -2.074) 3.362 5.192 ( 0.751 0.751 1.345) 1.714 5.321 ( 6.041 6.041 -7.477) 11.353======================= Grid point 11 (7/59) =======================q-point: ( 0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.912 ( 8.906 8.870 11.898) 17.308 0.986 ( 4.358 13.349 11.895) 18.403 1.615 ( 5.101 10.663 11.647) 16.594 1.732 ( 0.982 -7.733 -3.066) 8.377 1.819 ( -1.203 1.482 5.281) 5.615 1.972 ( -2.318 -1.602 -2.987) 4.107 2.036 ( -0.833 -5.098 1.036) 5.269 2.090 ( -3.168 -0.303 -2.478) 4.034 2.149 ( 3.150 2.906 -0.045) 4.286 2.178 ( 2.050 2.446 1.861) 3.694 2.232 ( -1.521 2.603 2.031) 3.635 2.281 ( 0.958 1.319 2.705) 3.158 2.358 ( 0.850 -2.818 -4.393) 5.288 2.402 ( -2.223 -0.862 -4.315) 4.930 2.465 ( 1.751 0.246 2.745) 3.265 2.523 ( 0.029 4.138 -0.313) 4.150 2.628 ( 2.333 1.100 3.158) 4.077 2.746 ( 0.121 0.607 0.196) 0.649 2.773 ( -0.280 1.460 2.550) 2.952 2.898 ( -0.954 -3.318 -5.987) 6.911 3.032 ( 1.683 -0.305 -2.318) 2.881 3.078 ( -1.141 2.382 -0.062) 2.642 3.258 ( 0.591 -4.431 -3.430) 5.635 3.308 ( -3.080 -4.945 -5.816) 8.232 3.341 ( -1.954 -3.695 -1.459) 4.427 3.410 ( -1.634 -5.265 -0.094) 5.513 3.432 ( 0.321 -4.258 0.122) 4.272 3.540 ( -4.970 0.694 -2.593) 5.648 3.559 ( -5.068 -1.887 -2.186) 5.833 3.720 ( -6.034 -0.920 -1.816) 6.369 3.869 ( 3.377 -0.020 1.581) 3.728 3.887 ( 2.689 0.741 0.254) 2.801 4.035 ( 2.646 0.720 0.898) 2.886 4.080 ( -0.841 1.258 1.597) 2.200 4.112 ( 1.579 1.789 2.792) 3.673 4.171 ( 1.953 0.987 1.314) 2.552 4.197 ( -0.366 1.177 1.588) 2.010 4.444 ( -4.263 -6.556 2.103) 8.098 5.042 ( 3.497 0.927 -1.204) 3.813 5.136 ( 1.201 2.803 -2.417) 3.891 5.219 ( 0.643 0.563 1.266) 1.527 5.317 ( 0.845 3.554 -3.387) 4.982======================= Grid point 12 (8/59) =======================q-point: ( 0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.170 ( 5.457 7.610 9.360) 13.240 1.272 ( 2.367 6.953 6.934) 10.101 1.539 ( 4.420 -5.267 -4.252) 8.085 1.665 ( 0.932 -3.165 -4.543) 5.615 1.854 ( -1.240 -2.263 -5.354) 5.943 1.998 ( -2.362 -0.038 -0.049) 2.363 2.056 ( -1.582 3.559 -1.694) 4.247 2.104 ( 0.185 5.704 4.339) 7.169 2.165 ( 0.857 -0.897 2.070) 2.414 2.236 ( -0.541 -0.222 -4.500) 4.537 2.260 ( 0.373 -0.401 -3.959) 3.997 2.282 ( 1.840 2.255 -0.501) 2.953 2.323 ( 2.724 7.901 2.869) 8.836 2.431 ( -0.033 -0.270 6.660) 6.666 2.516 ( 0.149 0.821 3.014) 3.127 2.552 ( -1.173 -1.787 2.497) 3.287 2.618 ( 1.546 -4.353 -1.470) 4.848 2.760 ( -0.230 -3.431 1.564) 3.778 2.821 ( 1.193 1.916 4.966) 5.455 2.868 ( -1.059 3.292 0.564) 3.504 2.964 ( 0.058 -2.844 -3.091) 4.201 3.053 ( -1.242 -3.813 -3.592) 5.384 3.168 ( -0.980 -1.635 -0.639) 2.010 3.207 ( 1.234 -2.543 0.255) 2.839 3.264 ( -1.296 -3.892 -1.135) 4.256 3.310 ( -0.085 -5.313 -0.476) 5.335 3.436 ( -3.008 0.269 -0.103) 3.022 3.526 ( -4.362 1.028 -0.478) 4.507 3.555 ( -7.165 0.933 0.697) 7.259 3.688 ( -7.783 -0.980 -0.694) 7.875 3.875 ( 5.340 -0.073 -0.423) 5.357 3.912 ( 5.000 1.975 0.198) 5.379 4.039 ( 1.734 -0.164 -0.845) 1.936 4.107 ( 0.838 1.038 0.025) 1.334 4.133 ( 2.453 -0.396 -0.029) 2.485 4.194 ( 0.092 -0.050 -0.127) 0.165 4.246 ( -0.199 3.855 0.698) 3.923 4.374 ( -2.946 -4.467 -1.418) 5.536 5.041 ( 4.045 0.819 -0.625) 4.174 5.146 ( 0.940 2.590 -1.580) 3.176 5.237 ( 0.514 -0.098 0.940) 1.075 5.325 ( -0.406 1.585 -0.476) 1.703======================= Grid point 13 (9/59) =======================q-point: (-0.50 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.183 ( 4.422 -9.849 -6.465) 12.584 1.284 ( 3.817 -6.866 -5.213) 9.428 1.525 ( 4.196 4.380 3.392) 6.950 1.663 ( 1.079 5.354 3.172) 6.316 1.831 ( -1.324 5.255 -1.132) 5.536 1.971 ( -1.166 -0.511 -3.209) 3.453 2.056 ( -0.936 -0.477 -5.989) 6.080 2.114 ( -0.836 -4.109 -2.452) 4.858 2.135 ( -1.055 1.082 -1.678) 2.258 2.209 ( 0.133 2.663 -5.300) 5.933 2.241 ( 1.386 2.906 -0.159) 3.224 2.270 ( 1.698 1.676 -2.791) 3.671 2.361 ( 1.248 -1.974 -4.837) 5.371 2.441 ( 0.579 -9.013 -0.252) 9.035 2.522 ( -1.259 -2.893 0.693) 3.230 2.567 ( -0.076 0.639 6.774) 6.805 2.654 ( 1.100 -0.861 5.149) 5.335 2.745 ( 0.907 -0.022 3.168) 3.296 2.822 ( -0.371 -2.192 -0.070) 2.224 2.901 ( -0.061 -2.561 0.592) 2.630 3.006 ( -0.840 1.822 6.527) 6.829 3.070 ( -0.015 4.288 7.594) 8.721 3.169 ( 0.368 0.812 1.446) 1.698 3.201 ( -0.442 -1.611 2.535) 3.036 3.241 ( -1.538 1.755 0.759) 2.454 3.286 ( 0.659 0.402 1.843) 1.998 3.418 ( -3.938 0.207 -1.875) 4.366 3.547 ( -6.514 0.142 -0.461) 6.532 3.576 ( -3.991 -0.248 3.511) 5.321 3.690 ( -8.129 0.529 1.457) 8.275 3.860 ( 5.602 0.373 -2.019) 5.967 3.930 ( 5.168 -0.330 -0.137) 5.180 4.016 ( 1.205 1.394 -2.966) 3.492 4.103 ( 1.541 -0.336 -1.672) 2.298 4.116 ( 1.833 -0.034 -1.949) 2.676 4.172 ( 0.353 0.173 -2.985) 3.011 4.265 ( -0.597 -1.899 -2.392) 3.113 4.321 ( -2.158 2.509 -2.149) 3.946 5.048 ( 4.050 0.639 0.097) 4.101 5.161 ( 1.035 1.477 -0.434) 1.855 5.239 ( 0.515 -1.011 0.387) 1.199 5.351 ( -0.801 0.761 2.234) 2.492======================= Grid point 14 (10/59) =======================q-point: (-0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.925 ( 6.529 -12.844 -8.532) 16.745 1.011 ( 7.530 -13.125 -10.818) 18.601 1.652 ( 2.123 -4.484 -4.151) 6.468 1.717 ( 2.648 -4.946 1.864) 5.912 1.769 ( -0.511 -1.753 -5.431) 5.729 1.894 ( -0.502 3.507 -3.223) 4.789 2.000 ( -0.128 4.136 2.026) 4.608 2.071 ( -1.387 1.464 -2.531) 3.236 2.142 ( -0.411 -0.446 -2.703) 2.770 2.181 ( 0.595 -0.081 -4.155) 4.198 2.200 ( 0.353 2.488 -0.862) 2.657 2.285 ( -1.791 2.381 -1.662) 3.412 2.347 ( 0.910 -2.325 1.653) 2.994 2.390 ( -0.765 4.469 0.720) 4.590 2.478 ( 0.237 -2.483 0.162) 2.499 2.599 ( 0.287 -2.799 0.804) 2.926 2.660 ( 1.269 -4.562 2.937) 5.572 2.738 ( 1.365 -2.854 -2.233) 3.872 2.798 ( -0.428 -2.192 -0.182) 2.240 2.982 ( -0.423 1.542 10.416) 10.538 3.063 ( -1.102 -0.841 1.390) 1.963 3.152 ( 1.185 -2.296 4.723) 5.383 3.226 ( -1.767 3.460 1.798) 4.281 3.294 ( -0.265 4.859 0.451) 4.887 3.315 ( -0.617 4.207 3.495) 5.504 3.375 ( -0.072 3.753 7.657) 8.528 3.429 ( -3.857 0.740 3.886) 5.525 3.536 ( -3.657 0.643 0.317) 3.727 3.627 ( -3.397 -0.792 4.170) 5.437 3.729 ( -6.892 1.496 2.344) 7.432 3.835 ( 3.513 0.837 -2.720) 4.521 3.889 ( 1.944 -1.796 -2.862) 3.898 4.009 ( 1.912 1.649 -2.262) 3.391 4.056 ( 0.576 -0.646 -3.924) 4.018 4.082 ( 1.836 -0.268 -3.102) 3.615 4.122 ( 0.835 0.737 -5.199) 5.317 4.193 ( -0.070 -1.892 -3.296) 3.801 4.331 ( -1.831 3.491 -3.586) 5.329 5.059 ( 3.825 0.318 0.606) 3.885 5.171 ( 1.077 0.013 0.344) 1.131 5.221 ( 0.761 -1.617 -0.298) 1.812 5.405 ( -0.923 0.236 4.766) 4.860======================= Grid point 15 (11/59) =======================q-point: (-0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.623 ( 7.243 -13.909 -9.863) 18.526 0.703 ( 14.855 -14.402 -6.910) 21.814 1.180 ( 10.725 -30.245 -10.579) 33.790 1.764 ( -3.333 6.106 -2.926) 7.547 1.833 ( -2.791 3.031 1.642) 4.435 1.929 ( -0.350 5.162 1.347) 5.347 2.045 ( -1.737 3.366 -2.744) 4.677 2.091 ( 0.308 2.440 -1.020) 2.663 2.105 ( 2.141 0.740 -1.713) 2.840 2.159 ( -0.905 1.403 0.778) 1.842 2.210 ( -0.836 -3.184 0.746) 3.375 2.268 ( 0.908 -3.472 2.401) 4.317 2.347 ( 0.136 0.718 -2.797) 2.890 2.471 ( -4.234 4.855 1.223) 6.557 2.506 ( 0.905 3.277 1.923) 3.906 2.559 ( 2.631 -5.636 1.314) 6.357 2.591 ( 1.858 -4.194 -0.812) 4.659 2.689 ( -0.110 -0.802 -2.052) 2.206 2.765 ( 1.542 -1.942 -0.154) 2.485 3.025 ( -1.100 -1.476 -0.325) 1.870 3.147 ( 0.411 0.319 8.039) 8.055 3.201 ( 0.505 -1.523 6.877) 7.062 3.285 ( -3.250 3.198 -0.418) 4.579 3.335 ( -0.400 3.552 -1.891) 4.044 3.369 ( -0.708 3.059 -1.995) 3.721 3.474 ( -2.275 -0.408 2.293) 3.256 3.513 ( -0.097 1.387 5.624) 5.793 3.614 ( -0.434 3.079 3.876) 4.969 3.661 ( -2.932 0.296 2.515) 3.874 3.790 ( -2.538 0.603 3.244) 4.163 3.823 ( -1.769 2.656 -1.658) 3.597 3.841 ( -0.950 0.720 -1.533) 1.942 3.977 ( 0.988 -0.342 -3.590) 3.739 3.994 ( -0.093 -1.039 -3.851) 3.990 4.023 ( 1.276 -1.565 -3.042) 3.651 4.080 ( 1.950 2.830 -4.627) 5.763 4.130 ( -0.474 -1.603 -2.842) 3.297 4.315 ( -1.121 2.511 -4.778) 5.513 5.070 ( 3.026 -0.091 0.683) 3.104 5.168 ( 0.798 -1.316 0.428) 1.597 5.193 ( 1.378 -1.411 -0.659) 2.080 5.483 ( -0.822 0.164 6.636) 6.688======================= Grid point 16 (12/59) =======================q-point: (-0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.348 ( 12.917 -12.917 0.000) 18.268 0.454 ( 16.768 -16.768 0.000) 23.713 0.696 ( 25.451 -25.451 0.000) 35.993 1.807 ( -3.618 3.618 -0.000) 5.117 1.896 ( -4.396 4.396 -0.000) 6.217 2.001 ( -3.719 3.719 -0.000) 5.259 2.062 ( -1.523 1.523 -0.000) 2.154 2.091 ( -1.199 1.199 -0.000) 1.696 2.140 ( -0.312 0.312 -0.000) 0.442 2.152 ( 1.504 -1.504 0.000) 2.127 2.192 ( -1.076 1.076 -0.000) 1.522 2.247 ( 3.176 -3.176 0.000) 4.492 2.304 ( 2.178 -2.178 0.000) 3.081 2.451 ( 7.656 -7.656 0.000) 10.827 2.552 ( -4.756 4.756 -0.000) 6.727 2.560 ( -1.780 1.780 -0.000) 2.518 2.585 ( -0.643 0.643 -0.000) 0.909 2.664 ( 0.309 -0.309 0.000) 0.437 2.748 ( 1.350 -1.350 0.000) 1.909 3.009 ( 0.574 -0.574 0.000) 0.811 3.199 ( 0.983 -0.983 0.000) 1.390 3.284 ( -1.580 1.580 -0.000) 2.235 3.317 ( -2.093 2.093 -0.000) 2.960 3.338 ( -0.387 0.387 -0.000) 0.547 3.346 ( -1.217 1.217 -0.000) 1.722 3.487 ( -0.429 0.429 -0.000) 0.607 3.545 ( 2.235 -2.235 0.000) 3.160 3.655 ( -2.005 2.005 -0.000) 2.836 3.706 ( -1.737 1.737 -0.000) 2.457 3.793 ( -0.180 0.180 -0.000) 0.255 3.861 ( -1.474 1.474 -0.000) 2.084 3.874 ( -1.832 1.832 -0.000) 2.591 3.939 ( 1.635 -1.635 0.000) 2.313 3.945 ( -1.199 1.199 -0.000) 1.696 3.987 ( 0.840 -0.840 0.000) 1.188 4.069 ( -1.255 1.255 -0.000) 1.775 4.089 ( 0.930 -0.930 0.000) 1.316 4.285 ( 0.211 -0.211 0.000) 0.298 5.069 ( 1.122 -1.122 0.000) 1.587 5.152 ( 1.011 -1.011 0.000) 1.430 5.171 ( 1.177 -1.177 0.000) 1.664 5.564 ( -1.805 1.805 -0.000) 2.553======================= Grid point 19 (13/59) =======================q-point: ( 0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.178 ( 6.305 6.305 10.494) 13.771 1.210 ( 8.557 8.557 9.204) 15.204 1.650 ( 0.937 0.937 -3.942) 4.159 1.674 ( -2.040 -2.040 -3.908) 4.858 1.879 ( -1.142 -1.142 -7.005) 7.188 1.949 ( -1.546 -1.546 -5.472) 5.893 2.023 ( -2.145 -2.145 -0.641) 3.101 2.055 ( 5.278 5.278 7.860) 10.839 2.190 ( -0.755 -0.755 0.336) 1.120 2.229 ( 1.395 1.395 -5.454) 5.800 2.254 ( 1.932 1.932 1.556) 3.144 2.280 ( 3.036 3.036 -0.643) 4.342 2.292 ( 2.781 2.781 -1.226) 4.119 2.430 ( -0.042 -0.042 7.586) 7.586 2.517 ( -0.088 -0.088 2.974) 2.976 2.543 ( 0.103 0.103 3.643) 3.646 2.681 ( -1.446 -1.446 1.312) 2.430 2.787 ( -1.702 -1.702 -3.389) 4.157 2.792 ( 1.587 1.587 7.569) 7.895 2.841 ( 0.204 0.204 3.570) 3.582 3.018 ( -2.802 -2.802 -2.044) 4.459 3.041 ( -0.464 -0.464 -3.183) 3.250 3.184 ( -3.458 -3.458 -2.282) 5.397 3.244 ( 0.285 0.285 -0.831) 0.923 3.282 ( -4.260 -4.260 -0.676) 6.062 3.375 ( -3.000 -3.000 -3.751) 5.663 3.442 ( -4.502 -4.502 -2.639) 6.892 3.447 ( -2.352 -2.352 0.433) 3.354 3.460 ( -2.265 -2.265 3.362) 4.644 3.640 ( -3.888 -3.888 0.058) 5.499 3.919 ( 2.690 2.690 -0.598) 3.851 3.928 ( 2.781 2.781 0.281) 3.943 4.069 ( -0.027 -0.027 -1.097) 1.098 4.090 ( 2.771 2.771 0.465) 3.946 4.169 ( 0.738 0.738 1.408) 1.752 4.186 ( 1.880 1.880 -2.305) 3.519 4.213 ( 1.108 1.108 0.908) 1.811 4.384 ( -4.795 -4.795 -1.539) 6.953 5.077 ( 3.166 3.166 -0.697) 4.531 5.124 ( 2.684 2.684 -2.802) 4.718 5.245 ( 0.296 0.296 1.503) 1.560 5.306 ( 0.920 0.920 -0.578) 1.424======================= Grid point 20 (14/59) =======================q-point: ( 0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.318 ( 4.035 -1.822 1.482) 4.669 1.378 ( 3.234 1.722 2.912) 4.680 1.588 ( 6.956 -0.255 -1.960) 7.231 1.643 ( 2.951 1.799 -2.066) 4.027 1.764 ( 0.047 1.182 -4.693) 4.840 1.904 ( -4.568 5.762 -4.675) 8.714 1.995 ( -1.939 0.567 -1.299) 2.401 2.111 ( -0.058 -0.147 -3.589) 3.593 2.157 ( -0.391 -1.078 -5.615) 5.730 2.169 ( 0.298 2.181 -5.908) 6.305 2.223 ( 2.332 3.119 0.828) 3.982 2.297 ( 3.409 1.817 -2.127) 4.410 2.418 ( 2.758 -0.870 -0.024) 2.891 2.497 ( -2.674 0.036 2.962) 3.991 2.567 ( -0.428 -3.088 5.506) 6.327 2.597 ( 1.724 -5.425 2.967) 6.419 2.660 ( 0.310 -1.061 6.154) 6.252 2.747 ( -3.916 1.022 0.025) 4.047 2.852 ( 1.232 -4.162 -0.364) 4.356 2.943 ( -0.864 -1.576 3.475) 3.912 2.967 ( 0.167 0.919 6.457) 6.524 3.025 ( -1.052 1.878 6.319) 6.676 3.174 ( -0.662 -0.515 1.544) 1.757 3.219 ( -1.059 -2.396 0.105) 2.622 3.231 ( -1.194 -3.732 0.971) 4.037 3.291 ( -1.476 0.148 -2.343) 2.773 3.362 ( -4.272 -1.869 -1.149) 4.802 3.451 ( -5.777 -0.577 1.443) 5.982 3.512 ( -3.844 0.697 4.355) 5.851 3.613 ( -5.166 -2.645 2.259) 6.228 3.929 ( 5.415 1.139 -2.370) 6.019 3.963 ( 2.968 3.504 -1.015) 4.703 4.029 ( 1.221 -0.365 -4.197) 4.386 4.124 ( 1.252 0.798 -0.341) 1.524 4.146 ( 1.088 -1.361 -2.156) 2.772 4.173 ( 1.274 1.633 -3.400) 3.981 4.253 ( 0.977 2.588 -0.210) 2.774 4.289 ( -3.722 -3.060 -4.028) 6.280 5.098 ( 5.278 1.603 -0.634) 5.553 5.143 ( 1.626 3.774 -1.320) 4.316 5.262 ( 0.724 -0.909 1.555) 1.941 5.323 ( -0.936 1.175 1.128) 1.879======================= Grid point 21 (15/59) =======================q-point: (-0.50 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 260Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.162 ( 5.714 -10.630 -7.270) 14.089 1.304 ( 10.291 -9.803 -4.325) 14.856 1.577 ( -1.806 5.417 -3.743) 6.827 1.693 ( 1.351 4.241 1.056) 4.574 1.833 ( 1.383 5.848 1.573) 6.212 1.924 ( 0.838 1.604 -1.577) 2.400 1.993 ( -0.250 -0.985 -1.566) 1.867 2.066 ( -1.547 -2.575 -2.260) 3.759 2.083 ( -2.722 4.079 -2.224) 5.385 2.135 ( -0.415 2.930 -4.945) 5.763 2.233 ( 2.122 -2.589 -4.325) 5.469 2.265 ( 2.359 -2.359 -2.689) 4.285 2.353 ( 4.116 0.861 -0.831) 4.287 2.451 ( 1.358 -6.964 0.277) 7.101 2.508 ( -0.936 -3.363 -0.202) 3.496 2.599 ( -2.594 -0.641 1.149) 2.909 2.701 ( -2.528 -2.075 2.138) 3.907 2.786 ( -1.026 0.089 -0.855) 1.339 2.843 ( 2.983 -3.327 3.568) 5.718 2.947 ( -2.618 0.170 5.723) 6.296 3.056 ( -0.073 -0.501 2.277) 2.332 3.160 ( -2.972 1.399 1.440) 3.586 3.188 ( 1.158 0.059 4.878) 5.014 3.231 ( -2.446 0.830 4.817) 5.466 3.271 ( -0.020 2.532 3.134) 4.029 3.317 ( -2.620 2.002 5.727) 6.608 3.377 ( -1.707 1.031 5.081) 5.459 3.474 ( -3.463 0.688 2.834) 4.527 3.579 ( -4.177 0.132 4.399) 6.068 3.630 ( -5.713 -0.795 4.033) 7.038 3.880 ( 3.841 -0.046 -6.115) 7.222 3.938 ( 1.499 -1.244 -5.755) 6.075 4.007 ( 3.039 4.015 -2.469) 5.608 4.077 ( 0.152 -1.629 -4.477) 4.766 4.100 ( -0.205 -0.744 -2.910) 3.010 4.142 ( 2.985 0.148 -4.110) 5.082 4.207 ( -0.796 -0.745 -3.181) 3.363 4.278 ( -0.583 1.995 -1.279) 2.441 5.110 ( 4.845 1.040 -0.243) 4.961 5.174 ( 1.682 2.291 -0.356) 2.865 5.259 ( 1.287 -1.929 0.957) 2.508 5.368 ( -1.917 1.795 2.690) 3.759======================= Grid point 22 (16/59) =======================q-point: (-0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.905 ( 8.386 -12.549 -6.931) 16.609 1.096 ( 15.597 -12.759 -3.153) 20.396 1.610 ( -4.393 5.965 -3.279) 8.101 1.664 ( 4.816 -13.076 -5.574) 15.008 1.809 ( 3.828 -5.702 1.128) 6.960 1.897 ( 1.921 1.739 1.407) 2.949 1.983 ( -1.141 1.553 -2.606) 3.241 2.048 ( -1.206 3.342 0.941) 3.675 2.109 ( 0.515 1.390 -2.141) 2.604 2.131 ( -0.656 0.893 -1.837) 2.145 2.188 ( -2.805 6.977 -0.223) 7.523 2.243 ( -1.685 0.033 -0.931) 1.926 2.381 ( 1.489 0.193 0.544) 1.597 2.395 ( 1.335 -3.741 0.763) 4.044 2.478 ( -0.772 1.638 0.137) 1.816 2.613 ( -0.616 0.616 0.486) 0.997 2.683 ( -0.116 -3.925 0.571) 3.968 2.735 ( 1.963 -3.884 -1.441) 4.584 2.812 ( 2.079 -2.827 0.037) 3.509 3.002 ( -3.739 0.602 -0.114) 3.789 3.121 ( -0.543 3.310 4.293) 5.448 3.177 ( -4.536 0.423 1.830) 4.910 3.234 ( -1.140 0.715 2.311) 2.674 3.295 ( -1.013 1.673 -0.908) 2.156 3.316 ( -0.061 1.913 1.815) 2.638 3.448 ( -1.695 -0.116 7.817) 7.999 3.503 ( -0.280 0.763 9.726) 9.760 3.569 ( -0.384 3.289 5.895) 6.761 3.621 ( -3.586 -0.821 3.360) 4.982 3.706 ( -3.809 2.384 5.027) 6.743 3.786 ( -0.349 1.108 -7.488) 7.578 3.836 ( -0.174 -0.424 -6.879) 6.894 3.983 ( 0.192 -0.253 -5.724) 5.732 4.003 ( -0.282 0.961 -5.098) 5.196 4.066 ( 2.368 -0.057 -1.572) 2.843 4.087 ( 3.123 -0.070 -3.098) 4.400 4.157 ( 0.492 -2.380 -1.584) 2.901 4.283 ( -0.613 1.364 -1.307) 1.986 5.117 ( 3.567 -0.043 0.066) 3.568 5.190 ( 1.094 0.153 0.032) 1.105 5.240 ( 2.008 -2.033 0.261) 2.869 5.436 ( -2.455 2.521 2.964) 4.601======================= Grid point 23 (17/59) =======================q-point: (-0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 95Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.683 ( 12.126 -12.126 0.000) 17.149 0.887 ( 15.605 -15.605 0.000) 22.068 1.335 ( 21.744 -21.744 0.000) 30.750 1.678 ( -5.943 5.943 -0.000) 8.405 1.809 ( -1.735 1.735 -0.000) 2.454 1.925 ( -1.279 1.279 -0.000) 1.809 2.001 ( -2.522 2.522 -0.000) 3.567 2.072 ( -0.818 0.818 -0.000) 1.156 2.123 ( -0.509 0.509 -0.000) 0.720 2.140 ( -2.114 2.114 -0.000) 2.989 2.218 ( 1.975 -1.975 0.000) 2.794 2.279 ( -4.621 4.621 -0.000) 6.535 2.336 ( 3.246 -3.246 0.000) 4.591 2.416 ( -3.718 3.718 -0.000) 5.258 2.522 ( -1.923 1.923 -0.000) 2.720 2.616 ( 2.602 -2.602 0.000) 3.679 2.618 ( 3.897 -3.897 0.000) 5.511 2.676 ( 1.892 -1.892 0.000) 2.676 2.787 ( 1.466 -1.466 0.000) 2.074 3.008 ( -0.894 0.894 -0.000) 1.265 3.191 ( -4.149 4.149 -0.000) 5.868 3.216 ( -0.273 0.273 -0.000) 0.386 3.270 ( -2.046 2.046 -0.000) 2.893 3.304 ( -1.911 1.911 -0.000) 2.703 3.340 ( 0.361 -0.361 0.000) 0.510 3.486 ( 0.664 -0.664 0.000) 0.939 3.590 ( 1.145 -1.145 0.000) 1.619 3.629 ( 0.379 -0.379 0.000) 0.536 3.661 ( -1.854 1.854 -0.000) 2.622 3.729 ( -3.627 3.627 -0.000) 5.130 3.804 ( -2.782 2.782 -0.000) 3.935 3.809 ( -2.782 2.782 -0.000) 3.934 3.930 ( -0.254 0.254 -0.000) 0.360 3.962 ( -0.201 0.201 -0.000) 0.285 4.034 ( 2.488 -2.488 0.000) 3.519 4.062 ( 1.070 -1.070 0.000) 1.513 4.118 ( 1.300 -1.300 0.000) 1.839 4.284 ( -0.361 0.361 -0.000) 0.510 5.107 ( 1.647 -1.647 0.000) 2.329 5.182 ( 1.028 -1.028 0.000) 1.454 5.214 ( 1.978 -1.978 0.000) 2.798 5.499 ( -2.920 2.920 -0.000) 4.129======================= Grid point 28 (18/59) =======================q-point: (-0.62 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.348 ( -0.583 -0.583 -3.005) 3.116 1.363 ( -1.100 -1.100 -3.850) 4.152 1.604 ( 1.972 1.972 -3.966) 4.848 1.637 ( 1.622 1.622 -5.637) 6.086 1.795 ( 5.158 5.158 3.312) 8.011 1.877 ( 3.813 3.813 2.407) 5.906 1.972 ( 0.058 0.058 -0.056) 0.099 2.036 ( -0.887 -0.887 -5.577) 5.717 2.094 ( -0.415 -0.415 -3.420) 3.470 2.097 ( 0.589 0.589 -4.679) 4.752 2.260 ( 1.575 1.575 -0.614) 2.311 2.294 ( 0.927 0.927 -2.854) 3.140 2.450 ( 1.472 1.472 -0.154) 2.088 2.469 ( -0.849 -0.849 -0.070) 1.203 2.573 ( -3.876 -3.876 0.750) 5.533 2.618 ( -3.657 -3.657 -1.529) 5.394 2.693 ( -1.876 -1.876 0.020) 2.653 2.705 ( -1.977 -1.977 1.433) 3.142 2.892 ( -1.007 -1.007 4.081) 4.323 2.931 ( -1.573 -1.573 3.152) 3.858 3.089 ( -0.019 -0.019 2.152) 2.153 3.101 ( 0.436 0.436 1.957) 2.052 3.193 ( 0.267 0.267 6.715) 6.725 3.214 ( -2.037 -2.037 0.843) 3.001 3.250 ( -2.338 -2.338 4.341) 5.456 3.278 ( 0.827 0.827 5.506) 5.629 3.352 ( 1.375 1.375 6.602) 6.882 3.453 ( -2.041 -2.041 4.219) 5.111 3.540 ( -0.836 -0.836 4.566) 4.717 3.600 ( -3.254 -3.254 4.367) 6.344 3.926 ( 1.686 1.686 -7.159) 7.546 3.942 ( 0.353 0.353 -7.335) 7.352 3.995 ( 3.727 3.727 -3.179) 6.156 4.094 ( -1.567 -1.567 -3.335) 4.004 4.105 ( -1.056 -1.056 -2.722) 3.105 4.166 ( 0.777 0.777 -4.138) 4.282 4.201 ( 0.596 0.596 -1.762) 1.954 4.261 ( 1.024 1.024 -1.291) 1.940 5.152 ( 2.679 2.679 -0.803) 3.872 5.156 ( 3.077 3.077 -0.580) 4.390 5.296 ( -0.011 -0.011 2.328) 2.328 5.326 ( -0.332 -0.332 1.221) 1.308======================= Grid point 30 (19/59) =======================q-point: (-0.50 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.172 ( 8.387 -10.487 -4.694) 14.225 1.383 ( -1.900 2.169 -0.466) 2.921 1.478 ( 6.183 -4.221 -5.737) 9.432 1.669 ( -3.832 4.583 -1.695) 6.210 1.895 ( 3.152 3.312 1.645) 4.859 1.944 ( 1.285 0.050 -0.931) 1.588 1.987 ( -0.203 2.885 0.658) 2.966 2.013 ( -2.955 3.848 0.331) 4.863 2.040 ( 0.202 -2.299 -1.508) 2.757 2.075 ( -1.045 2.214 -2.405) 3.432 2.227 ( 3.415 -2.731 -2.048) 4.828 2.255 ( 1.153 -3.629 -1.911) 4.260 2.416 ( 4.920 -1.177 0.071) 5.059 2.481 ( 2.943 -2.944 -0.276) 4.172 2.509 ( 1.210 -5.296 0.139) 5.434 2.556 ( -3.978 0.768 -0.306) 4.063 2.667 ( -3.357 0.457 0.573) 3.436 2.739 ( -5.469 3.060 -0.632) 6.298 2.895 ( 1.077 -3.433 0.035) 3.599 2.929 ( -3.581 -0.583 0.089) 3.629 3.091 ( 1.305 0.483 0.050) 1.393 3.123 ( -1.943 1.034 1.316) 2.565 3.201 ( -2.454 -0.965 1.044) 2.836 3.231 ( -3.444 1.636 -0.626) 3.864 3.351 ( 4.039 -0.356 7.204) 8.267 3.427 ( -1.449 0.710 11.487) 11.600 3.486 ( 0.192 0.718 8.800) 8.831 3.514 ( -2.024 1.806 6.401) 6.952 3.604 ( 0.204 -0.182 6.028) 6.034 3.649 ( -2.229 0.445 5.875) 6.299 3.794 ( 1.226 -1.121 -10.804) 10.931 3.828 ( -1.167 0.588 -11.010) 11.087 3.972 ( 0.263 1.468 -5.912) 6.097 4.000 ( -1.323 -1.822 -6.131) 6.532 4.091 ( 2.263 0.955 0.288) 2.473 4.122 ( 0.889 -0.305 -1.699) 1.942 4.202 ( 2.388 -0.889 -0.833) 2.680 4.254 ( -0.916 1.328 -1.206) 2.014 5.161 ( 3.205 0.376 -0.345) 3.245 5.189 ( 0.841 1.974 -0.307) 2.167 5.298 ( 2.297 -2.364 1.042) 3.457 5.366 ( -2.718 2.529 1.585) 4.037======================= Grid point 31 (20/59) =======================q-point: (-0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.991 ( 10.926 -10.926 0.000) 15.452 1.277 ( 13.348 -13.348 0.000) 18.876 1.494 ( -7.781 7.781 -0.000) 11.004 1.680 ( 0.834 -0.834 0.000) 1.179 1.918 ( 10.039 -10.039 0.000) 14.198 1.922 ( 0.423 -0.423 0.000) 0.599 1.949 ( -0.879 0.879 -0.000) 1.243 2.032 ( -2.031 2.031 -0.000) 2.872 2.087 ( -1.875 1.875 -0.000) 2.651 2.094 ( -4.904 4.904 -0.000) 6.935 2.162 ( 1.826 -1.826 0.000) 2.583 2.219 ( -0.401 0.401 -0.000) 0.567 2.423 ( 2.469 -2.469 0.000) 3.491 2.431 ( 3.913 -3.913 0.000) 5.534 2.458 ( -1.380 1.380 -0.000) 1.951 2.589 ( -2.803 2.803 -0.000) 3.964 2.688 ( -0.471 0.471 -0.000) 0.666 2.748 ( 0.836 -0.836 0.000) 1.182 2.845 ( 3.217 -3.217 0.000) 4.550 2.945 ( -3.577 3.577 -0.000) 5.058 3.102 ( -1.894 1.894 -0.000) 2.678 3.169 ( -2.573 2.573 -0.000) 3.639 3.214 ( -1.752 1.752 -0.000) 2.478 3.248 ( -2.273 2.273 -0.000) 3.215 3.370 ( 2.187 -2.187 0.000) 3.092 3.529 ( 2.211 -2.211 0.000) 3.127 3.578 ( -3.967 3.967 -0.000) 5.610 3.629 ( 1.528 -1.528 0.000) 2.161 3.647 ( 0.800 -0.800 0.000) 1.131 3.668 ( -0.822 0.822 -0.000) 1.162 3.720 ( -3.301 3.301 -0.000) 4.668 3.742 ( -2.098 2.098 -0.000) 2.967 3.922 ( -0.277 0.277 -0.000) 0.391 3.944 ( -0.901 0.901 -0.000) 1.275 4.095 ( 1.703 -1.703 0.000) 2.409 4.102 ( 1.330 -1.330 0.000) 1.881 4.165 ( 2.226 -2.226 0.000) 3.148 4.265 ( -1.061 1.061 -0.000) 1.500 5.151 ( 1.566 -1.566 0.000) 2.214 5.198 ( 0.112 -0.112 0.000) 0.159 5.273 ( 2.350 -2.350 0.000) 3.324 5.417 ( -3.082 3.082 -0.000) 4.358======================= Grid point 39 (21/59) =======================q-point: ( 0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 55Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.263 ( 9.429 -9.429 0.000) 13.334 1.263 ( -9.429 9.429 -0.000) 13.334 1.576 ( 8.204 -8.204 0.000) 11.603 1.576 ( -8.204 8.204 -0.000) 11.603 1.929 ( 0.360 -0.360 0.000) 0.508 1.929 ( -0.360 0.360 -0.000) 0.508 1.997 ( 0.372 -0.372 0.000) 0.526 1.997 ( -0.372 0.372 -0.000) 0.526 2.044 ( 1.398 -1.398 0.000) 1.977 2.044 ( -1.398 1.398 -0.000) 1.977 2.247 ( 0.999 -0.999 0.000) 1.412 2.247 ( -0.999 0.999 -0.000) 1.412 2.483 ( 4.982 -4.982 0.000) 7.045 2.483 ( -4.982 4.982 -0.000) 7.045 2.521 ( 0.322 -0.322 0.000) 0.456 2.521 ( -0.322 0.322 -0.000) 0.456 2.660 ( 2.785 -2.785 0.000) 3.938 2.660 ( -2.785 2.785 -0.000) 3.938 2.899 ( 0.468 -0.468 0.000) 0.662 2.899 ( -0.468 0.468 -0.000) 0.662 3.110 ( 1.930 -1.930 0.000) 2.730 3.110 ( -1.930 1.930 -0.000) 2.730 3.197 ( 0.822 -0.822 0.000) 1.162 3.197 ( -0.822 0.822 -0.000) 1.162 3.457 ( 4.109 -4.109 0.000) 5.811 3.457 ( -4.109 4.109 -0.000) 5.811 3.611 ( 2.830 -2.830 0.000) 4.002 3.611 ( -2.830 2.830 -0.000) 4.002 3.662 ( 0.311 -0.311 0.000) 0.440 3.662 ( -0.311 0.311 -0.000) 0.440 3.691 ( 1.895 -1.895 0.000) 2.680 3.691 ( -1.895 1.895 -0.000) 2.680 3.923 ( 0.478 -0.478 0.000) 0.675 3.923 ( -0.478 0.478 -0.000) 0.675 4.119 ( 0.096 -0.096 0.000) 0.136 4.119 ( -0.096 0.096 -0.000) 0.136 4.225 ( 1.984 -1.984 0.000) 2.805 4.225 ( -1.984 1.984 -0.000) 2.805 5.186 ( 0.972 -0.972 0.000) 1.374 5.186 ( -0.972 0.972 -0.000) 1.374 5.339 ( 2.677 -2.677 0.000) 3.785 5.339 ( -2.677 2.677 -0.000) 3.785======================= Grid point 78 (22/59) =======================q-point: ( 0.12 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.883 ( 9.351 9.351 11.310) 17.401 0.984 ( 13.282 13.282 6.885) 20.005 1.558 ( 16.634 16.634 14.986) 27.891 1.737 ( -4.926 -4.926 1.145) 7.059 1.779 ( -1.306 -1.306 -1.428) 2.334 1.924 ( -1.792 -1.792 2.026) 3.245 2.044 ( -3.038 -3.038 1.528) 4.561 2.053 ( -2.128 -2.128 -3.696) 4.766 2.146 ( -0.009 -0.009 1.900) 1.900 2.180 ( 1.259 1.259 4.462) 4.804 2.235 ( 1.315 1.315 2.614) 3.207 2.237 ( -0.220 -0.220 -2.036) 2.059 2.380 ( -0.996 -0.996 1.450) 2.021 2.393 ( -2.934 -2.934 -1.971) 4.593 2.476 ( -0.234 -0.234 -1.701) 1.733 2.578 ( 2.899 2.899 -2.831) 4.982 2.636 ( 2.805 2.805 1.146) 4.129 2.734 ( 1.166 1.166 3.312) 3.700 2.777 ( 1.575 1.575 -1.533) 2.704 2.987 ( -1.271 -1.271 -6.420) 6.667 3.061 ( 0.085 0.085 -3.225) 3.227 3.124 ( 1.174 1.174 -5.282) 5.537 3.255 ( -3.436 -3.436 0.858) 4.935 3.328 ( -0.796 -0.796 -1.858) 2.172 3.353 ( -4.621 -4.621 -1.770) 6.771 3.380 ( -3.005 -3.005 -3.091) 5.255 3.414 ( -2.534 -2.534 -4.633) 5.857 3.542 ( -2.342 -2.342 -4.899) 5.914 3.562 ( -1.830 -1.830 -4.862) 5.508 3.681 ( -4.459 -4.459 -3.851) 7.389 3.876 ( 0.676 0.676 4.492) 4.593 3.883 ( 2.038 2.038 3.086) 4.222 4.036 ( 0.128 0.128 2.970) 2.976 4.046 ( 1.679 1.679 2.787) 3.662 4.093 ( 1.773 1.773 3.888) 4.627 4.154 ( 0.829 0.829 2.677) 2.922 4.167 ( -0.144 -0.144 4.199) 4.204 4.341 ( -3.324 -3.324 3.653) 5.954 5.097 ( 2.284 2.284 -0.696) 3.305 5.176 ( 1.318 1.318 -0.716) 1.997 5.219 ( 1.226 1.226 0.459) 1.793 5.393 ( 0.091 0.091 -5.686) 5.687======================= Grid point 79 (23/59) =======================q-point: ( 0.25 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.141 ( 7.089 8.357 9.047) 14.210 1.241 ( 8.644 10.675 6.810) 15.331 1.653 ( 2.414 -5.295 -2.629) 6.385 1.713 ( 0.380 -0.599 -2.080) 2.197 1.906 ( 0.653 -5.035 -1.358) 5.255 1.951 ( -0.417 -0.931 1.336) 1.681 1.988 ( 3.234 8.660 10.292) 13.834 2.037 ( -5.139 1.702 -0.564) 5.443 2.157 ( -1.581 -3.425 0.491) 3.804 2.240 ( 2.577 0.887 4.455) 5.222 2.266 ( 1.029 0.293 4.819) 4.936 2.286 ( -0.551 0.396 1.346) 1.507 2.360 ( 1.496 2.411 -0.254) 2.848 2.366 ( -0.057 1.763 -0.501) 1.834 2.494 ( 0.975 1.179 1.880) 2.424 2.561 ( 0.109 0.858 -3.288) 3.400 2.660 ( 0.020 -0.264 -1.075) 1.107 2.771 ( 2.570 0.349 -1.870) 3.197 2.798 ( 0.455 1.635 1.374) 2.183 2.866 ( -1.038 0.832 -4.804) 4.985 3.021 ( -0.532 -1.765 -3.900) 4.314 3.096 ( -0.666 0.939 -3.950) 4.115 3.170 ( -2.478 -4.837 -4.597) 7.118 3.235 ( -0.489 -3.700 -2.281) 4.374 3.271 ( -1.446 -1.896 -2.571) 3.507 3.311 ( -1.040 -5.150 -0.477) 5.276 3.377 ( -3.362 -1.870 2.165) 4.414 3.459 ( -4.494 -0.613 -2.578) 5.217 3.505 ( -5.186 1.672 -4.591) 7.125 3.596 ( -7.213 -2.756 -1.613) 7.888 3.931 ( 4.658 0.916 2.382) 5.312 3.955 ( 2.812 2.841 1.777) 4.374 4.057 ( 1.525 -0.849 1.309) 2.182 4.105 ( 0.687 1.577 2.189) 2.784 4.141 ( 0.754 -0.938 2.206) 2.513 4.194 ( 1.963 -0.094 2.585) 3.247 4.225 ( -0.227 2.417 2.213) 3.285 4.327 ( -3.113 -3.269 1.096) 4.645 5.112 ( 4.716 0.968 -0.329) 4.825 5.181 ( 1.533 1.159 -0.924) 2.133 5.236 ( 0.705 0.559 0.271) 0.940 5.339 ( -1.078 0.206 -2.871) 3.074======================= Grid point 80 (24/59) =======================q-point: ( 0.38 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 132Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.294 ( 4.283 -0.000 -0.000) 4.283 1.368 ( 4.870 -0.000 -0.000) 4.870 1.597 ( 8.026 -0.000 0.000) 8.026 1.670 ( 3.687 -0.000 -0.000) 3.687 1.821 ( -0.867 -0.000 -0.000) 0.867 1.954 ( -3.653 -0.000 -0.000) 3.653 2.063 ( -4.862 -0.000 0.000) 4.862 2.078 ( -3.850 0.000 -0.000) 3.850 2.194 ( 2.046 0.000 0.000) 2.046 2.232 ( 1.104 -0.000 -0.000) 1.104 2.275 ( 1.504 -0.000 -0.000) 1.504 2.320 ( 1.013 -0.000 -0.000) 1.013 2.419 ( 1.544 -0.000 -0.000) 1.544 2.459 ( 2.801 -0.000 -0.000) 2.801 2.514 ( 0.768 0.000 -0.000) 0.768 2.522 ( -0.309 -0.000 0.000) 0.309 2.606 ( 2.012 -0.000 -0.000) 2.012 2.738 ( -0.737 -0.000 -0.000) 0.737 2.857 ( -1.269 0.000 0.000) 1.269 2.874 ( 2.260 -0.000 -0.000) 2.260 2.945 ( -0.948 -0.000 -0.000) 0.948 2.996 ( -1.896 -0.000 -0.000) 1.896 3.146 ( -1.717 -0.000 0.000) 1.717 3.197 ( 1.058 -0.000 -0.000) 1.058 3.232 ( -0.264 -0.000 -0.000) 0.264 3.269 ( -0.217 0.000 -0.000) 0.217 3.387 ( -4.099 -0.000 -0.000) 4.099 3.437 ( -8.070 -0.000 -0.000) 8.070 3.489 ( -4.842 -0.000 -0.000) 4.842 3.565 ( -7.727 -0.000 -0.000) 7.727 3.955 ( 6.039 -0.000 -0.000) 6.039 3.989 ( 3.527 -0.000 -0.000) 3.527 4.057 ( 1.749 -0.000 -0.000) 1.749 4.136 ( 1.130 -0.000 -0.000) 1.130 4.143 ( 0.021 -0.000 -0.000) 0.021 4.210 ( 1.508 -0.000 -0.000) 1.508 4.275 ( -0.056 0.000 0.000) 0.056 4.295 ( -3.040 -0.000 -0.000) 3.040 5.116 ( 5.694 -0.000 -0.000) 5.694 5.183 ( 1.756 -0.000 -0.000) 1.756 5.241 ( 0.256 -0.000 -0.000) 0.256 5.321 ( -1.503 -0.000 -0.000) 1.503======================= Grid point 85 (25/59) =======================q-point: (-0.12 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 94Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.484 ( 18.090 0.000 0.000) 18.090 0.520 ( 18.479 0.000 0.000) 18.479 1.039 ( 36.885 0.000 0.000) 36.885 1.764 ( -6.103 -0.000 -0.000) 6.103 1.862 ( -3.431 -0.000 -0.000) 3.431 1.984 ( -6.417 -0.000 -0.000) 6.417 2.004 ( -6.833 -0.000 -0.000) 6.833 2.059 ( -0.107 -0.000 -0.000) 0.107 2.086 ( -0.267 -0.000 -0.000) 0.267 2.178 ( -2.444 -0.000 -0.000) 2.444 2.241 ( 1.299 0.000 0.000) 1.299 2.265 ( 4.347 0.000 0.000) 4.347 2.325 ( 3.225 0.000 0.000) 3.225 2.502 ( -5.581 -0.000 -0.000) 5.581 2.526 ( -7.282 -0.000 -0.000) 7.282 2.547 ( 10.830 0.000 0.000) 10.830 2.572 ( 0.157 0.000 0.000) 0.157 2.676 ( 2.708 0.000 0.000) 2.708 2.749 ( 1.469 0.000 0.000) 1.469 3.031 ( 2.341 0.000 0.000) 2.341 3.217 ( 0.708 0.000 0.000) 0.708 3.258 ( -3.150 -0.000 -0.000) 3.150 3.293 ( -3.399 -0.000 -0.000) 3.399 3.336 ( 1.210 0.000 0.000) 1.210 3.341 ( -0.329 -0.000 -0.000) 0.329 3.493 ( -0.505 -0.000 -0.000) 0.505 3.545 ( 0.679 0.000 0.000) 0.679 3.645 ( -1.530 -0.000 -0.000) 1.530 3.693 ( -1.679 -0.000 -0.000) 1.679 3.828 ( 1.574 0.000 0.000) 1.574 3.851 ( -3.116 -0.000 -0.000) 3.116 3.854 ( -2.295 -0.000 -0.000) 2.295 3.941 ( -1.193 -0.000 -0.000) 1.193 3.966 ( 2.216 0.000 0.000) 2.216 3.980 ( -0.322 -0.000 -0.000) 0.322 4.029 ( -3.015 -0.000 -0.000) 3.015 4.108 ( 1.375 0.000 0.000) 1.375 4.277 ( -0.239 -0.000 -0.000) 0.239 5.049 ( -0.394 -0.000 -0.000) 0.394 5.169 ( 0.434 0.000 0.000) 0.434 5.174 ( 2.522 0.000 0.000) 2.522 5.547 ( -2.949 -0.000 -0.000) 2.949======================= Grid point 88 (26/59) =======================q-point: ( 0.25 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.319 ( 4.167 4.167 5.168) 7.838 1.392 ( 3.628 3.628 1.856) 5.456 1.681 ( 3.307 3.307 1.316) 4.858 1.700 ( 2.547 2.547 -2.508) 4.389 1.858 ( -0.382 -0.382 -6.001) 6.026 1.910 ( -0.849 -0.849 -3.968) 4.146 1.956 ( -2.510 -2.510 1.851) 4.003 2.084 ( -5.638 -5.638 1.444) 8.103 2.199 ( 3.615 3.615 3.920) 6.442 2.258 ( 0.754 0.754 -4.614) 4.736 2.267 ( 0.738 0.738 -4.540) 4.659 2.329 ( -0.571 -0.571 2.246) 2.387 2.431 ( 1.513 1.513 4.029) 4.562 2.446 ( 5.768 5.768 5.898) 10.066 2.512 ( -0.294 -0.294 -0.109) 0.429 2.552 ( 0.850 0.850 1.735) 2.110 2.647 ( -0.761 -0.761 0.799) 1.340 2.717 ( -3.182 -3.182 -3.935) 5.978 2.851 ( 2.441 2.441 6.780) 7.608 2.874 ( 1.107 1.107 0.066) 1.567 2.960 ( -1.298 -1.298 -0.236) 1.851 2.982 ( -3.312 -3.312 -7.403) 8.760 3.129 ( -0.663 -0.663 1.894) 2.113 3.220 ( -2.198 -2.198 -0.692) 3.185 3.224 ( 0.438 0.438 -1.999) 2.093 3.316 ( -1.556 -1.556 0.676) 2.301 3.325 ( -3.158 -3.158 0.154) 4.469 3.367 ( -3.313 -3.313 -2.940) 5.531 3.437 ( -0.383 -0.383 1.392) 1.494 3.519 ( -4.426 -4.426 1.265) 6.386 4.005 ( 2.759 2.759 0.071) 3.903 4.008 ( 3.576 3.576 0.410) 5.074 4.075 ( 0.614 0.614 -0.964) 1.298 4.131 ( 0.236 0.236 0.580) 0.669 4.152 ( -1.160 -1.160 0.045) 1.642 4.210 ( -1.179 -1.179 -0.105) 1.671 4.266 ( 1.774 1.774 1.202) 2.781 4.289 ( -1.343 -1.343 -1.750) 2.583 5.168 ( 3.484 3.484 -0.066) 4.927 5.187 ( 1.965 1.965 -1.440) 3.130 5.246 ( -0.263 -0.263 0.835) 0.914 5.304 ( -1.054 -1.054 -0.277) 1.517======================= Grid point 89 (27/59) =======================q-point: (-0.62 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.320 ( 5.309 -5.809 -4.352) 8.993 1.409 ( 1.141 -0.478 -0.645) 1.395 1.665 ( 4.472 -1.675 -5.862) 7.560 1.719 ( 2.767 1.538 -0.848) 3.278 1.848 ( 4.103 7.080 1.654) 8.349 1.910 ( -1.740 1.318 0.924) 2.370 1.979 ( -4.577 3.265 -0.292) 5.630 2.020 ( -5.889 -4.301 1.066) 7.369 2.156 ( 2.430 -1.771 -7.151) 7.757 2.211 ( -0.733 3.428 -6.859) 7.703 2.280 ( 1.432 1.103 -0.427) 1.858 2.319 ( -0.384 -1.563 -0.949) 1.869 2.432 ( 4.935 -2.779 -1.714) 5.917 2.475 ( 1.330 -4.391 -0.064) 4.588 2.527 ( 1.606 -0.829 -1.156) 2.145 2.562 ( 0.099 -2.244 0.892) 2.417 2.641 ( -0.808 -1.089 1.126) 1.763 2.738 ( -3.738 4.392 4.201) 7.136 2.839 ( 1.930 -1.026 0.698) 2.295 2.883 ( -1.901 -2.311 -0.545) 3.042 3.003 ( 1.467 0.505 7.741) 7.895 3.054 ( -1.477 3.591 9.538) 10.299 3.135 ( -0.334 -2.630 0.717) 2.746 3.192 ( -1.332 1.846 -0.148) 2.282 3.224 ( -0.666 2.402 -0.226) 2.503 3.273 ( -1.851 -0.765 -1.724) 2.643 3.318 ( -1.013 0.210 2.428) 2.639 3.385 ( -3.718 1.951 3.783) 5.652 3.471 ( -2.199 -1.141 3.878) 4.602 3.506 ( -4.300 -1.314 3.371) 5.620 4.003 ( 3.956 -0.215 -3.863) 5.533 4.017 ( 2.141 -0.949 -2.750) 3.612 4.071 ( 2.917 2.011 -1.237) 3.753 4.119 ( -0.588 -1.096 -2.340) 2.650 4.123 ( -1.321 0.488 -2.091) 2.521 4.182 ( -3.558 -0.697 -1.826) 4.060 4.256 ( 2.073 0.205 -2.592) 3.326 4.286 ( 0.040 0.702 -0.484) 0.853 5.180 ( 4.111 0.325 -0.998) 4.243 5.203 ( 1.595 1.199 -0.683) 2.109 5.255 ( 0.689 -1.043 1.763) 2.161 5.308 ( -2.404 0.497 1.903) 3.106======================= Grid point 90 (28/59) =======================q-point: (-0.50 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.127 ( 8.857 -8.857 -8.119) 14.927 1.314 ( 10.183 -10.183 -2.829) 14.676 1.602 ( -4.605 4.605 -5.648) 8.620 1.729 ( -0.973 0.973 -1.323) 1.909 1.908 ( 0.322 -0.322 0.146) 0.479 1.945 ( 4.606 -4.606 -4.322) 7.817 1.985 ( 1.817 -1.817 -0.602) 2.639 1.993 ( -2.022 2.022 3.402) 4.444 2.101 ( -4.634 4.634 -1.211) 6.664 2.165 ( -2.094 2.094 -6.014) 6.704 2.228 ( 3.954 -3.954 -4.837) 7.394 2.248 ( 0.224 -0.224 -2.526) 2.546 2.397 ( 1.369 -1.369 1.528) 2.467 2.412 ( 3.917 -3.917 1.287) 5.688 2.483 ( 1.451 -1.451 -1.917) 2.808 2.582 ( -1.883 1.883 0.953) 2.828 2.661 ( -1.313 1.313 1.437) 2.348 2.779 ( 0.416 -0.416 -1.992) 2.077 2.844 ( 3.156 -3.156 1.388) 4.674 2.929 ( -2.893 2.893 4.874) 6.363 3.062 ( 0.441 -0.441 4.073) 4.121 3.119 ( -0.688 0.688 0.882) 1.313 3.204 ( -2.358 2.358 -0.477) 3.368 3.247 ( -0.967 0.967 8.096) 8.210 3.275 ( -3.557 3.557 0.219) 5.035 3.308 ( -1.903 1.903 6.627) 7.153 3.383 ( -0.275 0.275 6.701) 6.712 3.491 ( -3.507 3.507 4.482) 6.685 3.509 ( -0.048 0.048 5.741) 5.742 3.579 ( -2.529 2.529 5.829) 6.839 3.906 ( 1.497 -1.497 -7.858) 8.138 3.939 ( 1.725 -1.725 -5.856) 6.344 4.054 ( 1.072 -1.072 -3.132) 3.480 4.066 ( -0.264 0.264 -4.379) 4.394 4.105 ( -0.361 0.361 -2.144) 2.204 4.148 ( -1.014 1.014 -3.732) 3.998 4.206 ( 2.374 -2.374 -2.586) 4.238 4.287 ( -1.181 1.181 -1.169) 2.038 5.158 ( 2.062 -2.062 -0.488) 2.957 5.201 ( 0.489 -0.489 -0.109) 0.700 5.256 ( 1.581 -1.581 1.007) 2.452 5.362 ( -1.932 1.932 3.319) 4.299======================= Grid point 92 (29/59) =======================q-point: (-0.25 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.757 ( 15.679 -5.449 0.000) 16.599 0.860 ( 15.254 -13.786 0.000) 20.561 1.535 ( 28.559 -5.067 0.000) 29.005 1.652 ( -7.154 3.322 -0.000) 7.888 1.822 ( -0.157 2.058 -0.000) 2.064 1.900 ( -1.954 -0.655 -0.000) 2.061 1.944 ( -5.784 -1.971 -0.000) 6.111 2.052 ( -2.883 -0.671 -0.000) 2.960 2.087 ( 0.122 -0.164 0.000) 0.204 2.129 ( -3.357 0.388 -0.000) 3.380 2.228 ( -6.708 1.437 -0.000) 6.861 2.245 ( -1.851 0.825 -0.000) 2.027 2.389 ( 5.915 0.186 0.000) 5.918 2.397 ( -6.025 1.401 -0.000) 6.185 2.472 ( -1.729 -1.337 -0.000) 2.185 2.606 ( 2.660 -1.191 0.000) 2.914 2.691 ( 7.695 -0.594 0.000) 7.718 2.710 ( 3.566 0.453 0.000) 3.595 2.790 ( 3.131 -1.320 0.000) 3.398 3.043 ( 1.467 2.866 -0.000) 3.220 3.180 ( -2.489 2.226 -0.000) 3.339 3.234 ( -2.990 2.276 -0.000) 3.758 3.251 ( -3.006 -3.794 0.000) 4.841 3.319 ( 1.952 3.325 -0.000) 3.856 3.335 ( 0.602 3.635 -0.000) 3.685 3.503 ( 1.177 -1.880 0.000) 2.218 3.577 ( 0.055 -3.395 0.000) 3.395 3.615 ( -0.892 1.615 -0.000) 1.845 3.671 ( -0.486 0.913 -0.000) 1.034 3.756 ( -3.835 6.478 -0.000) 7.528 3.791 ( -4.056 1.503 -0.000) 4.326 3.815 ( -1.801 2.121 -0.000) 2.782 3.932 ( 0.484 0.181 0.000) 0.517 3.961 ( -1.932 -0.342 -0.000) 1.962 4.014 ( 1.131 -3.250 0.000) 3.441 4.026 ( 0.531 -1.750 0.000) 1.829 4.136 ( 1.501 -1.070 0.000) 1.843 4.273 ( -0.917 -0.222 -0.000) 0.944 5.068 ( -0.891 -3.510 0.000) 3.621 5.175 ( -0.784 -1.059 0.000) 1.318 5.218 ( 2.705 -1.147 0.000) 2.938 5.489 ( -3.631 1.782 -0.000) 4.044======================= Grid point 93 (30/59) =======================q-point: (-0.12 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.779 ( 16.162 0.000 6.491) 17.416 0.806 ( 15.685 -0.000 8.661) 17.917 1.536 ( 28.259 0.000 5.458) 28.782 1.699 ( -5.797 -0.000 3.242) 6.642 1.811 ( -4.619 0.000 -6.184) 7.719 1.863 ( -1.950 -0.000 0.943) 2.166 1.984 ( -4.694 -0.000 4.283) 6.354 2.053 ( -2.728 -0.000 0.897) 2.872 2.107 ( 0.485 -0.000 2.825) 2.867 2.134 ( -2.309 -0.000 1.029) 2.528 2.214 ( -2.667 0.000 -1.868) 3.256 2.274 ( -5.681 -0.000 1.820) 5.965 2.373 ( 5.468 0.000 -2.231) 5.905 2.406 ( -8.865 -0.000 -0.540) 8.882 2.470 ( 1.757 -0.000 0.999) 2.021 2.594 ( 3.677 0.000 -0.243) 3.685 2.687 ( 9.380 0.000 -0.324) 9.385 2.713 ( 1.937 0.000 -0.176) 1.945 2.785 ( 2.843 0.000 0.919) 2.988 3.068 ( 2.506 0.000 0.055) 2.507 3.142 ( -0.976 0.000 -9.241) 9.292 3.182 ( -2.723 0.000 -2.601) 3.765 3.263 ( -2.964 -0.000 0.675) 3.040 3.307 ( 0.339 0.000 -3.020) 3.039 3.365 ( -0.599 0.000 -2.961) 3.021 3.475 ( -2.135 0.000 -4.988) 5.425 3.507 ( 0.922 0.000 -1.744) 1.973 3.575 ( -3.020 0.000 -5.258) 6.063 3.683 ( 0.433 0.000 -0.604) 0.743 3.783 ( -2.582 -0.000 -1.354) 2.915 3.806 ( -2.122 -0.000 0.747) 2.250 3.859 ( 0.253 -0.000 1.568) 1.589 3.960 ( -4.280 -0.000 1.719) 4.612 3.988 ( 0.154 -0.000 5.225) 5.227 4.033 ( 0.623 -0.000 2.604) 2.677 4.036 ( 0.493 -0.000 5.961) 5.981 4.147 ( 1.241 -0.000 2.985) 3.232 4.292 ( -1.790 -0.000 3.071) 3.555 5.038 ( -0.719 0.000 -0.420) 0.833 5.166 ( -0.665 -0.000 -0.130) 0.677 5.212 ( 2.521 0.000 0.204) 2.529 5.473 ( -2.469 0.000 -3.905) 4.620======================= Grid point 98 (31/59) =======================q-point: ( 0.38 -0.62 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 82Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.342 ( -0.037 -0.037 -4.051) 4.052 1.342 ( 0.037 0.037 -4.051) 4.052 1.646 ( -0.365 -0.365 -5.160) 5.185 1.646 ( 0.365 0.365 -5.160) 5.185 1.927 ( -2.320 -2.320 1.298) 3.529 1.927 ( 2.320 2.320 1.298) 3.529 1.972 ( -1.263 -1.263 1.685) 2.456 1.972 ( 1.263 1.263 1.685) 2.456 2.102 ( -0.164 -0.164 -5.310) 5.315 2.102 ( 0.164 0.164 -5.310) 5.315 2.280 ( -0.812 -0.812 -2.171) 2.455 2.280 ( 0.812 0.812 -2.171) 2.455 2.493 ( -1.855 -1.855 -0.198) 2.631 2.493 ( 1.855 1.855 -0.198) 2.631 2.525 ( -3.341 -3.341 -0.293) 4.734 2.525 ( 3.341 3.341 -0.293) 4.734 2.670 ( -0.052 -0.052 -1.269) 1.271 2.670 ( 0.052 0.052 -1.269) 1.271 2.893 ( -0.923 -0.923 2.563) 2.876 2.893 ( 0.923 0.923 2.563) 2.876 3.100 ( -0.392 -0.392 1.426) 1.530 3.100 ( 0.392 0.392 1.426) 1.530 3.182 ( -0.005 -0.005 1.698) 1.698 3.182 ( 0.005 0.005 1.698) 1.698 3.262 ( -1.840 -1.840 8.113) 8.520 3.262 ( 1.840 1.840 8.113) 8.520 3.410 ( -1.747 -1.747 5.919) 6.414 3.410 ( 1.747 1.747 5.919) 6.414 3.530 ( -0.902 -0.902 5.859) 5.996 3.530 ( 0.902 0.902 5.859) 5.996 3.948 ( -0.000 -0.000 -8.662) 8.662 3.948 ( 0.000 0.000 -8.662) 8.662 4.063 ( -0.769 -0.769 -5.097) 5.212 4.063 ( 0.769 0.769 -5.097) 5.212 4.116 ( -2.278 -2.278 -0.216) 3.228 4.116 ( 2.278 2.278 -0.216) 3.228 4.257 ( -1.328 -1.328 -1.897) 2.669 4.257 ( 1.328 1.328 -1.897) 2.669 5.197 ( -0.258 -0.258 -0.898) 0.969 5.197 ( 0.258 0.258 -0.898) 0.969 5.306 ( -0.702 -0.702 2.242) 2.452 5.306 ( 0.702 0.702 2.242) 2.452======================= Grid point 101 (32/59) =======================q-point: (-0.38 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.031 ( 12.652 -7.028 0.000) 14.473 1.241 ( 11.914 -14.983 0.000) 19.143 1.487 ( -7.550 6.398 -0.000) 9.896 1.704 ( -1.460 3.064 -0.000) 3.394 1.876 ( 0.536 -3.160 0.000) 3.205 1.901 ( -3.614 -2.258 -0.000) 4.261 1.990 ( -4.197 -0.427 -0.000) 4.218 2.023 ( 5.950 -0.911 0.000) 6.019 2.061 ( -5.772 2.564 -0.000) 6.316 2.076 ( -3.087 2.404 -0.000) 3.913 2.138 ( 5.019 -4.872 0.000) 6.995 2.229 ( 0.108 -1.115 0.000) 1.120 2.352 ( -3.216 -5.148 0.000) 6.070 2.465 ( 2.014 0.501 0.000) 2.076 2.501 ( 8.310 -0.268 0.000) 8.314 2.605 ( -0.281 3.218 -0.000) 3.230 2.717 ( 0.632 3.759 -0.000) 3.811 2.779 ( 3.407 0.725 0.000) 3.483 2.877 ( 6.387 -1.401 0.000) 6.539 2.996 ( 0.539 4.966 -0.000) 4.996 3.104 ( -2.075 3.542 -0.000) 4.105 3.170 ( -2.080 2.349 -0.000) 3.137 3.246 ( -0.466 2.434 -0.000) 2.478 3.265 ( -1.480 2.594 -0.000) 2.986 3.343 ( 2.499 -2.016 0.000) 3.211 3.557 ( 2.721 -1.696 0.000) 3.206 3.579 ( -3.822 3.838 -0.000) 5.417 3.609 ( -1.225 0.310 -0.000) 1.264 3.622 ( -0.887 -1.371 0.000) 1.633 3.673 ( -0.209 -0.208 -0.000) 0.295 3.713 ( -3.724 2.264 -0.000) 4.358 3.755 ( -2.108 2.573 -0.000) 3.326 3.945 ( 1.850 0.550 0.000) 1.930 3.953 ( 0.017 -0.363 0.000) 0.363 4.057 ( 0.416 -1.844 0.000) 1.891 4.072 ( -0.406 -3.400 0.000) 3.424 4.172 ( 1.212 -1.796 0.000) 2.167 4.255 ( -1.774 0.332 -0.000) 1.805 5.107 ( -1.303 -4.346 0.000) 4.537 5.170 ( -2.691 -1.561 -0.000) 3.111 5.274 ( 2.528 -2.008 0.000) 3.229 5.412 ( -3.393 2.385 -0.000) 4.147======================= Grid point 102 (33/59) =======================q-point: (-0.25 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.005 ( 13.504 -3.426 6.483) 15.366 1.088 ( 14.015 -10.289 4.313) 17.914 1.574 ( -6.918 2.886 2.626) 7.942 1.717 ( -3.894 0.583 -3.527) 5.286 1.839 ( -0.257 -0.549 0.356) 0.703 1.868 ( 1.259 -2.321 0.389) 2.669 1.990 ( -1.361 -0.265 0.015) 1.386 2.023 ( 5.825 -1.105 3.432) 6.851 2.094 ( -4.288 1.116 1.658) 4.731 2.115 ( -2.170 1.730 1.522) 3.165 2.140 ( 0.593 0.028 3.910) 3.955 2.213 ( -3.052 -2.535 1.132) 4.126 2.297 ( -6.467 -2.744 0.329) 7.033 2.460 ( 5.604 0.246 -1.626) 5.840 2.515 ( 6.065 0.818 1.400) 6.278 2.638 ( 2.404 1.792 -0.315) 3.015 2.749 ( 3.832 0.172 -2.204) 4.424 2.778 ( 3.704 0.829 1.489) 4.077 2.850 ( 6.313 -1.141 -1.772) 6.656 3.052 ( -0.754 3.525 -1.746) 4.005 3.110 ( -0.933 1.722 -4.845) 5.225 3.190 ( -0.865 -2.920 -1.849) 3.563 3.217 ( -1.494 1.963 0.049) 2.467 3.304 ( 0.972 1.969 -2.993) 3.712 3.342 ( 0.303 3.254 -4.082) 5.229 3.445 ( -1.703 -0.151 -8.856) 9.020 3.505 ( -1.190 1.201 -8.734) 8.897 3.540 ( -1.267 0.500 -2.681) 3.008 3.669 ( -0.585 2.525 -1.663) 3.079 3.734 ( -2.119 3.897 -0.590) 4.475 3.765 ( -1.916 -0.049 5.495) 5.820 3.834 ( -0.970 -0.464 6.668) 6.754 3.925 ( -4.802 -3.685 2.616) 6.594 3.999 ( -0.021 -1.586 4.848) 5.101 4.057 ( 2.050 -0.662 3.601) 4.196 4.066 ( 2.321 -0.535 1.792) 2.980 4.167 ( 0.801 -0.671 2.928) 3.109 4.265 ( -2.045 0.197 1.311) 2.437 5.051 ( -1.438 -3.630 -0.089) 3.905 5.151 ( -2.715 -1.141 0.165) 2.950 5.251 ( 2.302 -0.960 -0.354) 2.520 5.423 ( -3.365 1.249 -2.084) 4.150======================= Grid point 103 (34/59) =======================q-point: (-0.12 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.062 ( 13.851 0.000 6.045) 15.112 1.135 ( 12.085 -0.000 11.191) 16.471 1.572 ( -7.041 0.000 -5.561) 8.972 1.685 ( -5.673 -0.000 -0.570) 5.702 1.834 ( -6.069 -0.000 -0.776) 6.119 1.902 ( 4.202 -0.000 6.267) 7.545 2.004 ( 3.855 -0.000 2.308) 4.493 2.066 ( 2.527 -0.000 4.003) 4.734 2.140 ( -5.976 -0.000 2.154) 6.352 2.151 ( -0.126 -0.000 2.290) 2.293 2.192 ( -1.126 -0.000 3.976) 4.132 2.223 ( -2.042 -0.000 3.414) 3.978 2.296 ( -4.404 -0.000 2.613) 5.121 2.442 ( 7.583 0.000 -1.012) 7.650 2.538 ( 5.662 0.000 0.496) 5.683 2.639 ( 2.750 0.000 -1.693) 3.229 2.694 ( 2.445 0.000 -5.121) 5.675 2.785 ( 4.634 0.000 -2.538) 5.284 2.833 ( 1.826 -0.000 1.002) 2.083 2.969 ( -0.200 0.000 -9.991) 9.993 3.080 ( -0.806 0.000 -3.815) 3.899 3.146 ( 0.888 0.000 -1.486) 1.731 3.216 ( -5.480 0.000 -6.610) 8.586 3.251 ( 2.871 0.000 -3.118) 4.239 3.278 ( -1.356 0.000 -3.666) 3.909 3.335 ( -2.125 0.000 -7.755) 8.040 3.448 ( -0.675 0.000 -2.431) 2.523 3.576 ( 0.166 -0.000 2.765) 2.769 3.653 ( 0.093 0.000 -3.496) 3.497 3.756 ( -1.672 -0.000 0.913) 1.905 3.804 ( -1.342 -0.000 0.727) 1.526 3.878 ( -0.250 -0.000 0.060) 0.257 3.946 ( -3.630 -0.000 6.167) 7.155 4.054 ( -0.668 -0.000 4.637) 4.685 4.073 ( 0.906 -0.000 1.423) 1.687 4.120 ( 1.050 -0.000 4.697) 4.813 4.223 ( 2.516 -0.000 4.525) 5.177 4.297 ( -3.285 -0.000 2.930) 4.402 5.021 ( -1.010 -0.000 -0.245) 1.039 5.147 ( -2.309 -0.000 0.410) 2.345 5.240 ( 1.730 0.000 -0.404) 1.777 5.395 ( -2.128 0.000 -3.135) 3.788======================= Grid point 108 (35/59) =======================q-point: ( 0.50 -0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 82Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.276 ( 9.334 -7.529 0.000) 11.993 1.276 ( -7.529 9.334 -0.000) 11.993 1.555 ( 7.830 -10.360 0.000) 12.987 1.555 ( -10.360 7.830 -0.000) 12.987 1.894 ( -2.035 -2.036 0.000) 2.879 1.894 ( -2.036 -2.035 0.000) 2.879 1.959 ( -2.729 -3.315 0.000) 4.294 1.959 ( -3.315 -2.729 0.000) 4.294 2.046 ( 0.052 0.036 0.000) 0.063 2.046 ( 0.036 0.052 0.000) 0.063 2.239 ( 0.372 -3.147 0.000) 3.169 2.239 ( -3.147 0.372 -0.000) 3.169 2.461 ( 3.825 -4.314 0.000) 5.766 2.461 ( -4.314 3.825 -0.000) 5.766 2.584 ( 6.377 1.972 0.000) 6.675 2.584 ( 1.972 6.377 -0.000) 6.675 2.703 ( 6.810 -0.830 0.000) 6.860 2.703 ( -0.830 6.810 -0.000) 6.860 2.952 ( 4.587 2.411 0.000) 5.183 2.952 ( 2.411 4.587 0.000) 5.183 3.103 ( 2.379 -2.638 0.000) 3.552 3.103 ( -2.638 2.379 -0.000) 3.552 3.225 ( 1.484 1.262 0.000) 1.948 3.225 ( 1.262 1.484 0.000) 1.948 3.443 ( 1.864 -2.703 0.000) 3.284 3.443 ( -2.703 1.864 0.000) 3.284 3.615 ( -0.245 -0.513 0.000) 0.569 3.615 ( -0.513 -0.245 0.000) 0.569 3.636 ( -0.735 -1.741 0.000) 1.890 3.636 ( -1.741 -0.735 0.000) 1.890 3.699 ( 0.337 -0.032 0.000) 0.338 3.699 ( -0.032 0.337 0.000) 0.338 3.957 ( 1.694 1.691 0.000) 2.394 3.957 ( 1.691 1.694 0.000) 2.394 4.082 ( -1.820 -2.013 0.000) 2.714 4.082 ( -2.013 -1.820 0.000) 2.714 4.217 ( -0.162 -1.264 0.000) 1.274 4.217 ( -1.264 -0.162 0.000) 1.274 5.145 ( -1.628 -3.939 0.000) 4.262 5.145 ( -3.939 -1.628 -0.000) 4.262 5.339 ( 1.993 -2.304 0.000) 3.047 5.339 ( -2.304 1.993 -0.000) 3.047======================= Grid point 110 (36/59) =======================q-point: (-0.38 0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.222 ( 10.036 -5.226 4.847) 12.309 1.377 ( 2.716 -2.881 1.174) 4.130 1.451 ( 1.119 -2.503 5.324) 5.989 1.641 ( -6.440 3.106 -0.576) 7.173 1.801 ( -4.714 -2.098 -4.510) 6.853 1.869 ( -5.633 -3.009 -2.104) 6.724 1.951 ( -2.252 -0.507 3.479) 4.175 1.968 ( -4.600 0.632 3.538) 5.838 2.054 ( -1.552 0.178 1.639) 2.264 2.069 ( -0.789 0.855 1.946) 2.267 2.195 ( -1.810 -4.609 1.786) 5.264 2.239 ( -4.197 -2.656 2.048) 5.372 2.395 ( 9.071 -4.504 0.457) 10.138 2.513 ( 2.566 3.574 0.253) 4.407 2.598 ( 7.967 1.178 -0.598) 8.075 2.650 ( 7.373 2.173 -0.056) 7.687 2.727 ( 0.950 4.851 0.464) 4.965 2.797 ( 0.504 4.921 -1.566) 5.189 2.952 ( 5.632 -0.374 -2.872) 6.333 3.002 ( 1.667 3.453 -2.570) 4.615 3.090 ( 1.140 0.631 -0.143) 1.311 3.135 ( -2.149 3.630 -0.253) 4.226 3.230 ( 0.201 -1.180 -1.742) 2.113 3.265 ( -0.240 4.135 0.915) 4.242 3.340 ( 3.204 -0.657 -6.441) 7.224 3.411 ( -3.141 1.605 -11.592) 12.116 3.472 ( -1.241 -0.204 -11.322) 11.392 3.527 ( 0.856 0.921 -3.956) 4.151 3.608 ( -1.981 2.025 -2.154) 3.559 3.669 ( -0.836 1.588 -0.078) 1.796 3.783 ( 0.241 -2.048 8.983) 9.216 3.827 ( -1.263 -0.260 10.106) 10.188 3.920 ( -3.182 -3.266 0.420) 4.579 4.030 ( -1.188 -3.377 5.442) 6.514 4.084 ( 1.746 0.724 2.205) 2.904 4.095 ( 1.918 0.995 2.681) 3.443 4.185 ( 0.520 -1.020 0.993) 1.516 4.234 ( -2.415 -0.211 1.087) 2.657 5.086 ( -1.897 -4.782 0.214) 5.148 5.123 ( -4.349 -1.785 0.294) 4.710 5.299 ( 1.870 -2.012 -0.899) 2.890 5.360 ( -2.940 1.650 -1.088) 3.543======================= Grid point 111 (37/59) =======================q-point: (-0.25 0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.245 ( 9.226 -2.468 4.703) 10.646 1.323 ( 9.235 -5.658 4.452) 11.710 1.504 ( -4.709 -1.755 -1.241) 5.176 1.609 ( -5.135 -1.009 -1.004) 5.329 1.749 ( -5.308 0.667 -1.264) 5.497 1.879 ( -5.428 1.345 4.916) 7.446 1.990 ( -2.709 1.275 2.483) 3.890 2.048 ( -3.390 0.436 5.032) 6.083 2.098 ( -1.845 0.654 4.387) 4.804 2.111 ( -2.351 0.687 2.739) 3.674 2.167 ( -3.621 -3.494 2.951) 5.833 2.220 ( -3.375 -3.710 1.767) 5.318 2.378 ( 8.922 -1.312 2.395) 9.330 2.552 ( 7.933 1.402 0.222) 8.059 2.602 ( 6.679 2.108 -1.923) 7.263 2.657 ( 3.318 1.047 -3.640) 5.035 2.748 ( 2.734 -0.721 -5.084) 5.817 2.802 ( -0.772 2.334 -1.990) 3.163 2.866 ( 4.065 -1.002 -5.263) 6.725 2.988 ( 2.970 0.379 -4.057) 5.042 3.066 ( 0.094 0.868 -4.795) 4.874 3.139 ( -2.993 0.840 -7.993) 8.576 3.184 ( 0.709 -1.338 -1.541) 2.161 3.264 ( 0.267 1.633 -5.429) 5.675 3.284 ( 3.094 1.702 -1.508) 3.840 3.318 ( -0.052 0.920 -4.316) 4.414 3.418 ( 0.637 3.474 -1.920) 4.021 3.531 ( -0.332 4.413 0.289) 4.435 3.617 ( -1.552 3.790 -2.914) 5.026 3.699 ( -1.562 4.049 -1.116) 4.481 3.812 ( -0.833 -5.125 3.885) 6.485 3.898 ( -3.680 -3.717 2.258) 5.697 3.932 ( 0.068 -1.648 7.451) 7.631 4.049 ( -2.714 -2.880 5.321) 6.631 4.098 ( 0.540 -1.722 0.379) 1.844 4.138 ( 2.189 0.977 3.213) 4.009 4.237 ( -1.894 0.230 1.594) 2.486 4.265 ( 2.050 1.823 5.259) 5.932 5.030 ( -1.625 -3.632 0.201) 3.984 5.111 ( -4.180 -1.045 0.806) 4.384 5.266 ( 1.238 -0.974 -1.032) 1.883 5.355 ( -2.735 0.715 -1.866) 3.387======================= Grid point 112 (38/59) =======================q-point: (-0.12 -0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.243 ( -1.333 0.000 -4.614) 4.802 1.305 ( 3.669 0.000 -1.070) 3.822 1.477 ( 0.183 -0.000 1.028) 1.044 1.595 ( -0.311 -0.000 2.434) 2.454 1.797 ( -1.778 -0.000 4.988) 5.295 1.972 ( -2.305 -0.000 6.122) 6.542 2.038 ( -2.721 -0.000 2.267) 3.542 2.092 ( -6.189 -0.000 2.793) 6.790 2.162 ( -2.812 -0.000 4.103) 4.974 2.177 ( 1.153 -0.000 5.401) 5.523 2.202 ( -1.025 -0.000 1.127) 1.524 2.208 ( -3.095 -0.000 5.298) 6.135 2.379 ( 0.627 0.000 -2.798) 2.868 2.536 ( -0.822 0.000 -10.170) 10.203 2.557 ( 4.873 0.000 -1.666) 5.150 2.595 ( 6.554 0.000 -2.830) 7.139 2.661 ( 0.532 0.000 -7.514) 7.532 2.767 ( 4.906 0.000 -0.731) 4.960 2.859 ( 1.664 -0.000 1.352) 2.144 2.910 ( -0.015 0.000 -7.176) 7.176 2.994 ( -1.506 0.000 -7.053) 7.212 3.049 ( 2.318 0.000 -2.107) 3.133 3.161 ( 1.148 0.000 0.075) 1.151 3.234 ( -0.626 0.000 -3.894) 3.944 3.269 ( 4.701 0.000 -0.526) 4.730 3.306 ( 4.714 0.000 0.488) 4.739 3.445 ( -0.047 -0.000 1.386) 1.387 3.568 ( -2.123 0.000 -1.382) 2.533 3.627 ( -0.199 0.000 -1.342) 1.357 3.755 ( -0.532 -0.000 1.633) 1.718 3.791 ( -2.257 -0.000 1.951) 2.983 3.869 ( -0.228 0.000 -0.221) 0.318 3.996 ( -0.835 -0.000 3.872) 3.961 4.084 ( -1.156 -0.000 2.647) 2.888 4.100 ( -0.186 -0.000 1.614) 1.625 4.181 ( 1.077 -0.000 2.053) 2.318 4.248 ( -3.986 -0.000 0.451) 4.012 4.353 ( 4.124 -0.000 4.709) 6.260 5.006 ( -1.181 -0.000 0.268) 1.211 5.119 ( -3.660 -0.000 1.450) 3.937 5.246 ( 0.623 0.000 -1.014) 1.190 5.336 ( -2.201 0.000 -1.472) 2.648======================= Grid point 118 (39/59) =======================q-point: (-0.38 -0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.362 ( -0.002 -0.002 -0.281) 0.281 1.378 ( -0.748 -0.748 -0.315) 1.103 1.550 ( -1.786 -1.786 2.036) 3.245 1.578 ( -1.706 -1.706 3.780) 4.484 1.704 ( -1.426 -1.426 0.799) 2.170 1.778 ( -2.795 -2.795 2.310) 4.578 1.956 ( -1.287 -1.287 3.065) 3.564 2.032 ( -0.821 -0.821 6.276) 6.383 2.076 ( -0.902 -0.902 3.966) 4.166 2.090 ( -1.859 -1.859 3.677) 4.520 2.172 ( -3.538 -3.538 2.349) 5.528 2.219 ( -4.128 -4.128 3.479) 6.796 2.471 ( 2.553 2.553 -3.232) 4.845 2.537 ( 3.748 3.748 -0.386) 5.315 2.685 ( 3.790 3.790 -4.248) 6.839 2.709 ( 1.899 1.899 -2.611) 3.745 2.744 ( 1.658 1.658 -4.847) 5.385 2.761 ( 3.102 3.102 -2.663) 5.131 2.946 ( 2.404 2.404 -4.463) 5.611 2.975 ( 2.230 2.230 -2.557) 4.060 3.080 ( -1.045 -1.045 -6.635) 6.797 3.098 ( 0.739 0.739 -4.963) 5.072 3.219 ( 1.496 1.496 -4.551) 5.019 3.232 ( -1.239 -1.239 -1.330) 2.200 3.298 ( 3.119 3.119 -0.925) 4.507 3.303 ( 2.426 2.426 -3.213) 4.701 3.391 ( 3.449 3.449 -1.170) 5.016 3.511 ( 1.988 1.988 -2.687) 3.889 3.555 ( 0.240 0.240 -2.872) 2.892 3.662 ( 0.880 0.880 -0.944) 1.562 3.870 ( -2.320 -2.320 5.360) 6.284 3.871 ( -3.901 -3.901 2.698) 6.141 3.954 ( -0.200 -0.200 7.415) 7.421 4.050 ( -5.088 -5.088 5.433) 9.016 4.117 ( -0.786 -0.786 -0.264) 1.142 4.147 ( 1.842 1.842 2.382) 3.530 4.215 ( -1.988 -1.988 0.625) 2.880 4.270 ( 3.939 3.939 5.946) 8.147 5.064 ( -3.394 -3.394 0.320) 4.811 5.070 ( -3.178 -3.178 1.077) 4.622 5.293 ( -0.352 -0.352 -1.875) 1.940 5.319 ( -0.834 -0.834 -0.855) 1.457======================= Grid point 119 (40/59) =======================q-point: (-0.25 -0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.225 ( -4.217 -5.531 -10.521) 12.612 1.283 ( -7.716 -1.669 -9.568) 12.405 1.556 ( 6.025 -3.113 4.689) 8.245 1.638 ( 3.226 0.427 6.040) 6.860 1.781 ( 1.250 1.351 8.452) 8.650 1.889 ( -4.728 3.601 8.498) 10.370 1.997 ( -1.790 -0.188 4.065) 4.446 2.036 ( -5.855 -3.406 1.080) 6.859 2.128 ( -1.628 -0.706 5.718) 5.987 2.158 ( -1.610 0.036 6.429) 6.627 2.197 ( 0.293 -0.225 4.210) 4.226 2.214 ( -2.767 -3.087 3.532) 5.446 2.370 ( -2.884 -1.895 -13.256) 13.697 2.533 ( 0.728 0.765 -7.211) 7.288 2.587 ( 1.706 -0.460 -7.485) 7.691 2.636 ( -0.158 2.204 -6.943) 7.286 2.709 ( 5.634 -0.667 -2.990) 6.413 2.811 ( 1.868 3.845 -0.058) 4.275 2.879 ( 2.547 -1.848 -3.775) 4.915 2.917 ( -1.461 -0.567 -10.955) 11.067 3.011 ( 4.727 0.338 -1.622) 5.009 3.070 ( 2.447 3.587 -0.495) 4.370 3.187 ( 1.716 -0.522 0.151) 1.800 3.224 ( -0.870 -0.429 -0.050) 0.971 3.329 ( 5.682 1.885 -0.070) 5.986 3.364 ( 4.894 3.683 2.197) 6.507 3.447 ( 4.056 1.146 0.867) 4.303 3.514 ( -1.028 3.234 -1.346) 3.651 3.564 ( -1.181 5.663 -1.555) 5.991 3.682 ( -0.573 3.296 0.992) 3.489 3.847 ( -0.495 -5.125 2.973) 5.945 3.885 ( -2.132 -2.312 1.353) 3.424 4.008 ( -0.259 -3.407 3.487) 4.882 4.060 ( -3.590 -0.398 3.295) 4.888 4.111 ( -1.059 -2.324 2.331) 3.458 4.174 ( -2.454 -0.150 0.050) 2.459 4.212 ( 0.027 0.381 0.660) 0.762 4.397 ( 5.205 3.324 5.061) 7.984 5.016 ( -1.411 -3.608 0.709) 3.938 5.067 ( -4.749 -1.015 1.904) 5.216 5.258 ( 0.264 -0.863 -1.585) 1.823 5.302 ( -2.425 -0.128 -1.043) 2.643======================= Grid point 120 (41/59) =======================q-point: (-0.12 -0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.019 ( -7.515 0.000 -13.132) 15.130 1.123 ( -11.822 0.000 -12.058) 16.886 1.604 ( 6.606 -0.000 5.225) 8.422 1.708 ( 4.310 -0.000 2.522) 4.993 1.899 ( 1.784 -0.000 5.683) 5.957 1.957 ( -6.435 0.000 -5.851) 8.698 2.031 ( 0.179 -0.000 5.206) 5.209 2.073 ( -1.835 -0.000 3.678) 4.111 2.130 ( -4.411 0.000 -6.586) 7.927 2.203 ( -2.765 0.000 -2.018) 3.424 2.219 ( -3.452 -0.000 4.688) 5.822 2.255 ( -0.566 -0.000 5.726) 5.754 2.277 ( 0.856 -0.000 5.410) 5.477 2.420 ( -2.353 0.000 -7.428) 7.792 2.510 ( 0.717 0.000 -4.699) 4.754 2.567 ( -1.192 0.000 -5.991) 6.109 2.657 ( 3.028 0.000 -3.075) 4.316 2.782 ( -0.533 0.000 -6.146) 6.169 2.814 ( -2.031 0.000 -3.071) 3.682 2.869 ( 5.972 0.000 1.060) 6.066 2.995 ( 1.913 0.000 0.486) 1.974 3.099 ( 0.480 0.000 -0.518) 0.706 3.208 ( 2.583 -0.000 3.096) 4.031 3.246 ( 5.168 -0.000 4.685) 6.975 3.342 ( 5.967 0.000 0.299) 5.975 3.406 ( 7.283 0.000 0.964) 7.347 3.453 ( 0.270 0.000 -1.137) 1.168 3.536 ( -1.686 -0.000 1.661) 2.367 3.602 ( 0.187 0.000 -0.431) 0.469 3.764 ( -1.995 -0.000 1.583) 2.547 3.820 ( 1.635 -0.000 2.700) 3.156 3.865 ( 0.705 0.000 -0.920) 1.159 4.010 ( -1.697 -0.000 1.295) 2.134 4.101 ( -0.695 -0.000 -0.104) 0.703 4.105 ( -0.914 -0.000 1.624) 1.863 4.167 ( -4.901 -0.000 -0.653) 4.945 4.217 ( 0.414 0.000 -0.600) 0.729 4.473 ( 6.651 0.000 2.329) 7.047 4.999 ( -1.025 -0.000 0.946) 1.395 5.092 ( -4.502 -0.000 2.772) 5.287 5.232 ( -0.164 0.000 -1.431) 1.440 5.292 ( -3.299 -0.000 0.029) 3.299======================= Grid point 127 (42/59) =======================q-point: (-0.25 -0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.000 ( -6.359 -6.359 -13.798) 16.470 1.002 ( -6.111 -6.111 -13.965) 16.423 1.653 ( 0.940 0.940 -1.589) 2.072 1.762 ( 4.233 4.233 5.664) 8.242 1.897 ( -3.553 -3.553 -6.746) 8.412 1.906 ( 0.570 0.570 7.138) 7.184 2.023 ( 1.227 1.227 6.665) 6.887 2.053 ( 0.061 0.061 4.767) 4.767 2.100 ( -4.749 -4.749 -7.398) 9.991 2.186 ( -3.468 -3.468 6.593) 8.217 2.221 ( 0.903 0.903 0.560) 1.394 2.229 ( 0.922 0.922 2.207) 2.563 2.291 ( -0.212 -0.212 8.357) 8.362 2.393 ( -2.584 -2.584 -7.655) 8.483 2.530 ( 0.677 0.677 -6.217) 6.290 2.541 ( -0.044 -0.044 -6.998) 6.998 2.683 ( -1.040 -1.040 -6.525) 6.688 2.781 ( -0.750 -0.750 -1.771) 2.065 2.792 ( 1.154 1.154 -5.217) 5.466 2.918 ( 4.429 4.429 -0.131) 6.265 3.031 ( -0.686 -0.686 -1.926) 2.157 3.072 ( 0.504 0.504 -1.012) 1.238 3.237 ( 0.170 0.170 3.165) 3.175 3.286 ( 3.498 3.498 6.719) 8.344 3.396 ( 3.688 3.688 -0.857) 5.285 3.454 ( 2.421 2.421 3.085) 4.608 3.482 ( 0.372 0.372 -0.807) 0.963 3.482 ( 0.604 0.604 -0.951) 1.278 3.614 ( 6.070 6.070 2.349) 8.900 3.703 ( 0.933 0.933 2.013) 2.406 3.869 ( -1.543 -1.543 0.214) 2.192 3.876 ( -0.634 -0.634 1.787) 1.999 4.011 ( -2.354 -2.354 1.266) 3.561 4.067 ( -0.432 -0.432 1.504) 1.623 4.119 ( -1.494 -1.494 -2.415) 3.209 4.121 ( -3.026 -3.026 2.633) 5.025 4.222 ( 0.769 0.769 -1.070) 1.526 4.524 ( 5.325 5.325 3.202) 8.183 5.008 ( -1.876 -1.876 1.128) 2.883 5.044 ( -3.286 -3.286 3.175) 5.628 5.234 ( -0.373 -0.373 -1.773) 1.850 5.261 ( -2.004 -2.004 -0.623) 2.902======================= Grid point 128 (43/59) =======================q-point: (-0.12 -0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.735 ( -6.140 0.000 -15.615) 16.779 0.780 ( -11.717 0.000 -14.817) 18.890 1.431 ( -7.980 0.000 -26.575) 27.747 1.840 ( 7.571 0.000 3.375) 8.289 1.877 ( 5.607 -0.000 3.291) 6.501 1.999 ( -0.733 -0.000 5.823) 5.869 2.030 ( -6.349 -0.000 2.365) 6.776 2.100 ( -0.170 -0.000 1.667) 1.675 2.107 ( 1.271 0.000 -2.342) 2.665 2.156 ( -0.692 0.000 -2.744) 2.830 2.219 ( -2.315 -0.000 0.391) 2.348 2.268 ( 2.254 0.000 -2.139) 3.107 2.357 ( -0.478 -0.000 4.742) 4.766 2.397 ( -3.615 -0.000 2.298) 4.284 2.463 ( 1.414 -0.000 0.871) 1.661 2.482 ( -1.616 -0.000 -0.478) 1.685 2.597 ( -1.228 0.000 -4.032) 4.215 2.747 ( 0.498 0.000 -2.915) 2.957 2.761 ( -0.624 0.000 -1.795) 1.900 2.964 ( 4.136 -0.000 2.328) 4.746 3.009 ( -0.724 -0.000 1.571) 1.730 3.054 ( -2.621 0.000 -1.839) 3.202 3.298 ( 2.147 -0.000 5.393) 5.805 3.387 ( 2.539 -0.000 2.259) 3.398 3.418 ( 4.106 0.000 0.036) 4.106 3.436 ( 1.290 0.000 -1.505) 1.982 3.498 ( 2.408 -0.000 4.334) 4.958 3.559 ( -0.576 -0.000 5.362) 5.393 3.670 ( 7.706 0.000 0.817) 7.749 3.753 ( -2.354 -0.000 1.442) 2.760 3.849 ( 0.306 0.000 -0.901) 0.952 3.885 ( 1.992 0.000 0.788) 2.142 4.007 ( 0.879 0.000 0.161) 0.893 4.072 ( -0.719 0.000 -2.421) 2.525 4.080 ( -2.779 0.000 -1.738) 3.278 4.111 ( -3.559 -0.000 1.213) 3.760 4.200 ( 0.372 0.000 -2.997) 3.020 4.599 ( 10.050 0.000 0.617) 10.069 5.005 ( -0.528 -0.000 1.542) 1.630 5.068 ( -6.153 -0.000 3.876) 7.272 5.207 ( -0.384 0.000 -1.682) 1.725 5.240 ( -4.962 -0.000 0.164) 4.965======================= Grid point 136 (44/59) =======================q-point: (-0.12 -0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.466 ( -0.000 0.000 -17.396) 17.396 0.466 ( -0.000 0.000 -17.396) 17.396 0.950 ( -0.000 0.000 -34.360) 34.360 1.956 ( 0.000 -0.000 2.616) 2.616 1.984 ( -0.000 0.000 -8.707) 8.707 2.006 ( 0.000 -0.000 5.130) 5.130 2.006 ( 0.000 -0.000 5.130) 5.130 2.086 ( 0.000 -0.000 6.736) 6.736 2.117 ( -0.000 0.000 -2.516) 2.516 2.117 ( -0.000 0.000 -2.516) 2.516 2.207 ( 0.000 -0.000 1.525) 1.525 2.299 ( -0.000 0.000 -2.551) 2.551 2.310 ( -0.000 0.000 -3.806) 3.806 2.310 ( -0.000 0.000 -3.806) 3.806 2.556 ( -0.000 0.000 -0.191) 0.191 2.557 ( 0.000 -0.000 6.512) 6.512 2.557 ( 0.000 -0.000 6.512) 6.512 2.697 ( -0.000 0.000 -3.790) 3.790 2.728 ( -0.000 0.000 -3.448) 3.448 3.003 ( -0.000 0.000 -1.069) 1.069 3.048 ( 0.000 -0.000 5.542) 5.542 3.048 ( 0.000 -0.000 5.542) 5.542 3.393 ( 0.000 -0.000 6.190) 6.190 3.397 ( -0.000 0.000 -0.777) 0.777 3.420 ( -0.000 0.000 -2.360) 2.360 3.420 ( -0.000 0.000 -2.360) 2.360 3.609 ( 0.000 -0.000 7.386) 7.386 3.646 ( 0.000 -0.000 6.312) 6.312 3.750 ( 0.000 -0.000 0.900) 0.900 3.750 ( 0.000 -0.000 0.900) 0.900 3.841 ( 0.000 -0.000 0.368) 0.368 3.898 ( -0.000 0.000 -0.460) 0.460 4.032 ( -0.000 0.000 -2.650) 2.650 4.032 ( -0.000 0.000 -2.650) 2.650 4.032 ( -0.000 0.000 -2.445) 2.445 4.074 ( 0.000 -0.000 0.738) 0.738 4.151 ( -0.000 0.000 -4.484) 4.484 4.749 ( 0.000 -0.000 3.620) 3.620 5.024 ( 0.000 -0.000 1.701) 1.701 5.024 ( 0.000 -0.000 1.701) 1.701 5.182 ( -0.000 0.000 -1.628) 1.628 5.182 ( -0.000 0.000 -1.628) 1.628======================= Grid point 155 (45/59) =======================q-point: ( 0.25 -0.75 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 46Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.400 ( -1.809 -1.809 0.000) 2.559 1.400 ( 1.809 1.809 0.000) 2.559 1.760 ( -0.747 -0.747 0.000) 1.057 1.760 ( 0.747 0.747 0.000) 1.057 1.898 ( -2.724 -2.724 0.000) 3.853 1.898 ( 2.724 2.724 0.000) 3.853 1.920 ( -2.218 -2.218 0.000) 3.137 1.920 ( 2.218 2.218 0.000) 3.137 2.266 ( -0.881 -0.881 -0.000) 1.246 2.266 ( 0.881 0.881 -0.000) 1.246 2.286 ( -1.168 -1.168 0.000) 1.652 2.286 ( 1.168 1.168 0.000) 1.652 2.471 ( -0.867 -0.867 0.000) 1.226 2.471 ( 0.867 0.867 0.000) 1.226 2.597 ( -0.087 -0.087 -0.000) 0.123 2.597 ( 0.087 0.087 -0.000) 0.123 2.620 ( -1.994 -1.994 0.000) 2.820 2.620 ( 1.994 1.994 0.000) 2.820 2.901 ( -0.721 -0.721 -0.000) 1.020 2.901 ( 0.721 0.721 -0.000) 1.020 2.926 ( -1.081 -1.081 0.000) 1.529 2.926 ( 1.081 1.081 0.000) 1.529 3.154 ( -2.121 -2.121 0.000) 3.000 3.154 ( 2.121 2.121 0.000) 3.000 3.273 ( -1.942 -1.942 0.000) 2.747 3.273 ( 1.942 1.942 -0.000) 2.747 3.291 ( -1.189 -1.189 0.000) 1.682 3.291 ( 1.189 1.189 0.000) 1.682 3.443 ( -1.097 -1.097 0.000) 1.551 3.443 ( 1.097 1.097 0.000) 1.551 4.057 ( -0.569 -0.569 0.000) 0.805 4.057 ( 0.569 0.569 0.000) 0.805 4.127 ( -0.128 -0.128 0.000) 0.181 4.127 ( 0.128 0.128 0.000) 0.181 4.131 ( -3.258 -3.258 0.000) 4.608 4.131 ( 3.258 3.258 -0.000) 4.608 4.290 ( -0.011 -0.011 0.000) 0.015 4.290 ( 0.011 0.011 0.000) 0.015 5.228 ( -1.004 -1.004 0.000) 1.419 5.228 ( 1.004 1.004 0.000) 1.419 5.253 ( -2.490 -2.490 -0.000) 3.522 5.253 ( 2.490 2.490 -0.000) 3.522======================= Grid point 162 (46/59) =======================q-point: (-0.25 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 95Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.928 ( 14.617 0.000 0.000) 14.617 0.985 ( 16.224 0.000 0.000) 16.224 1.576 ( -7.372 -0.000 -0.000) 7.372 1.768 ( 3.832 0.000 0.000) 3.832 1.812 ( -6.746 -0.000 -0.000) 6.746 1.859 ( 1.778 0.000 0.000) 1.778 1.979 ( 14.082 0.000 0.000) 14.082 1.990 ( -6.063 -0.000 -0.000) 6.063 2.089 ( -2.377 -0.000 -0.000) 2.377 2.095 ( 1.834 0.000 0.000) 1.834 2.154 ( -5.695 -0.000 -0.000) 5.695 2.172 ( -5.969 -0.000 -0.000) 5.969 2.277 ( -9.872 -0.000 -0.000) 9.872 2.486 ( 3.186 0.000 0.000) 3.186 2.497 ( 8.857 0.000 0.000) 8.857 2.656 ( 5.111 0.000 0.000) 5.111 2.753 ( 3.553 0.000 0.000) 3.553 2.782 ( 4.601 0.000 0.000) 4.601 2.856 ( 7.579 0.000 0.000) 7.579 3.101 ( 2.284 0.000 0.000) 2.284 3.138 ( -3.986 -0.000 -0.000) 3.986 3.181 ( -1.888 -0.000 -0.000) 1.888 3.236 ( -1.024 -0.000 -0.000) 1.024 3.382 ( 2.582 0.000 0.000) 2.582 3.388 ( 0.878 0.000 0.000) 0.878 3.483 ( -0.052 -0.000 -0.000) 0.052 3.542 ( -0.030 -0.000 -0.000) 0.030 3.621 ( -0.770 -0.000 -0.000) 0.770 3.664 ( -1.024 -0.000 -0.000) 1.024 3.740 ( -4.847 -0.000 -0.000) 4.847 3.758 ( -5.449 -0.000 -0.000) 5.449 3.786 ( -2.925 -0.000 -0.000) 2.925 3.885 ( -5.343 -0.000 -0.000) 5.343 3.940 ( -0.835 -0.000 -0.000) 0.835 4.025 ( 4.419 0.000 0.000) 4.419 4.057 ( 3.624 0.000 0.000) 3.624 4.134 ( 0.310 0.000 0.000) 0.310 4.256 ( -1.632 -0.000 -0.000) 1.632 5.025 ( -1.414 -0.000 -0.000) 1.414 5.142 ( -2.792 -0.000 -0.000) 2.792 5.247 ( 2.408 0.000 0.000) 2.408 5.447 ( -4.194 -0.000 -0.000) 4.194======================= Grid point 170 (47/59) =======================q-point: (-0.38 0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.125 ( 11.074 -3.285 0.000) 11.551 1.249 ( 13.311 -8.158 0.000) 15.612 1.459 ( -6.409 3.360 -0.000) 7.237 1.700 ( -4.934 3.185 -0.000) 5.873 1.795 ( -3.047 -4.094 0.000) 5.104 1.871 ( -1.001 0.234 -0.000) 1.028 1.903 ( -6.363 -0.570 -0.000) 6.388 1.953 ( -8.674 0.893 -0.000) 8.720 2.055 ( -3.962 1.253 -0.000) 4.155 2.066 ( -2.289 0.422 -0.000) 2.327 2.128 ( -3.353 -3.184 -0.000) 4.623 2.181 ( -6.498 -3.240 -0.000) 7.261 2.332 ( 15.381 -3.414 0.000) 15.756 2.549 ( 8.262 2.091 0.000) 8.522 2.623 ( 9.359 0.116 0.000) 9.360 2.681 ( 4.390 4.285 0.000) 6.134 2.798 ( 2.032 4.578 -0.000) 5.009 2.832 ( 4.542 -1.600 0.000) 4.816 2.963 ( 7.613 -0.440 0.000) 7.626 3.060 ( 0.508 3.506 -0.000) 3.543 3.122 ( -1.369 1.078 -0.000) 1.742 3.189 ( -2.365 2.563 -0.000) 3.488 3.211 ( 1.824 -2.143 0.000) 2.814 3.323 ( -0.025 6.305 -0.000) 6.305 3.403 ( 2.693 2.598 0.000) 3.742 3.522 ( 0.102 -4.311 0.000) 4.313 3.566 ( -0.361 -1.879 0.000) 1.914 3.580 ( -5.431 1.911 -0.000) 5.758 3.629 ( -2.618 2.858 -0.000) 3.876 3.659 ( -2.382 0.338 -0.000) 2.405 3.685 ( -1.849 0.050 -0.000) 1.850 3.745 ( -2.548 1.502 -0.000) 2.957 3.860 ( -3.506 -5.529 0.000) 6.547 3.941 ( -3.322 -3.151 -0.000) 4.579 4.079 ( 4.129 0.769 0.000) 4.201 4.102 ( 4.318 1.650 0.000) 4.623 4.153 ( 0.853 -1.289 0.000) 1.545 4.227 ( -2.740 -0.027 -0.000) 2.740 5.028 ( -1.872 -3.392 0.000) 3.875 5.101 ( -4.383 -1.115 -0.000) 4.522 5.281 ( 1.625 -1.266 0.000) 2.060 5.386 ( -3.792 0.918 -0.000) 3.901======================= Grid point 171 (48/59) =======================q-point: (-0.25 0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.150 ( 10.802 -0.000 6.514) 12.614 1.210 ( 14.188 0.000 3.029) 14.507 1.503 ( -6.478 -0.000 2.230) 6.851 1.650 ( -4.838 0.000 -6.589) 8.174 1.800 ( -4.846 0.000 -2.995) 5.697 1.826 ( -4.047 -0.000 2.191) 4.602 1.952 ( -2.296 -0.000 4.101) 4.700 1.994 ( -7.493 -0.000 4.320) 8.649 2.071 ( -0.977 -0.000 1.443) 1.743 2.085 ( -7.191 -0.000 1.637) 7.375 2.111 ( -3.154 -0.000 1.236) 3.388 2.166 ( -6.368 -0.000 1.497) 6.541 2.328 ( 15.690 0.000 2.733) 15.927 2.560 ( 9.960 0.000 -0.323) 9.966 2.625 ( 8.689 0.000 0.475) 8.702 2.715 ( 4.650 0.000 -2.009) 5.065 2.784 ( 3.563 0.000 -2.753) 4.503 2.832 ( 1.968 0.000 0.060) 1.969 2.934 ( 6.509 0.000 -4.372) 7.841 3.054 ( -0.930 0.000 -4.550) 4.644 3.125 ( -0.816 0.000 -2.455) 2.587 3.166 ( 1.954 0.000 0.656) 2.062 3.224 ( -0.434 0.000 -1.237) 1.311 3.333 ( 1.548 0.000 -5.405) 5.622 3.385 ( 1.517 0.000 -8.553) 8.687 3.413 ( -2.763 0.000 -7.590) 8.077 3.496 ( -1.155 0.000 -6.299) 6.404 3.538 ( -0.523 -0.000 1.957) 2.026 3.677 ( -1.416 0.000 -1.010) 1.739 3.702 ( -3.205 -0.000 2.566) 4.106 3.757 ( -6.514 -0.000 3.321) 7.311 3.791 ( 0.059 -0.000 7.654) 7.654 3.833 ( -2.963 -0.000 3.175) 4.343 3.955 ( -3.436 -0.000 5.355) 6.363 4.086 ( 1.527 0.000 -0.206) 1.541 4.111 ( 4.282 0.000 1.516) 4.543 4.193 ( 3.564 -0.000 5.309) 6.394 4.232 ( -3.036 -0.000 0.850) 3.153 5.004 ( -1.671 -0.000 0.001) 1.671 5.096 ( -4.318 -0.000 0.337) 4.331 5.269 ( 1.358 0.000 -0.542) 1.463 5.383 ( -3.683 -0.000 -1.315) 3.911======================= Grid point 177 (49/59) =======================q-point: ( 0.50 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 87Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.303 ( 6.701 -4.962 0.000) 8.338 1.303 ( -4.962 6.701 -0.000) 8.338 1.532 ( 8.812 -8.899 0.000) 12.523 1.532 ( -8.899 8.812 -0.000) 12.523 1.827 ( -2.867 -3.399 0.000) 4.446 1.827 ( -3.399 -2.867 0.000) 4.446 1.868 ( -2.942 -3.116 0.000) 4.285 1.868 ( -3.116 -2.942 0.000) 4.285 2.035 ( -0.626 -1.203 0.000) 1.356 2.035 ( -1.203 -0.626 0.000) 1.356 2.143 ( -4.873 -5.654 0.000) 7.464 2.143 ( -5.654 -4.873 0.000) 7.464 2.523 ( 8.841 0.717 0.000) 8.870 2.523 ( 0.717 8.841 -0.000) 8.870 2.718 ( 8.826 1.626 0.000) 8.975 2.718 ( 1.626 8.826 -0.000) 8.975 2.804 ( 9.456 -0.949 0.000) 9.504 2.804 ( -0.949 9.456 -0.000) 9.504 3.050 ( 4.200 1.815 0.000) 4.575 3.050 ( 1.815 4.200 0.000) 4.575 3.109 ( 3.309 -2.233 0.000) 3.992 3.109 ( -2.233 3.309 -0.000) 3.992 3.258 ( 3.139 -0.016 0.000) 3.139 3.258 ( -0.016 3.139 -0.000) 3.139 3.447 ( 4.247 -3.466 0.000) 5.481 3.447 ( -3.466 4.247 -0.000) 5.481 3.581 ( -1.063 -2.061 0.000) 2.319 3.581 ( -2.061 -1.063 0.000) 2.319 3.608 ( -1.239 -1.517 0.000) 1.959 3.608 ( -1.517 -1.239 0.000) 1.959 3.698 ( 0.283 -0.538 0.000) 0.608 3.698 ( -0.538 0.283 0.000) 0.608 3.911 ( -4.320 -4.985 0.000) 6.596 3.911 ( -4.985 -4.320 0.000) 6.596 4.113 ( 3.637 3.264 0.000) 4.887 4.113 ( 3.264 3.637 0.000) 4.887 4.187 ( -0.274 -2.048 0.000) 2.066 4.187 ( -2.048 -0.274 0.000) 2.066 5.059 ( -1.817 -4.740 0.000) 5.077 5.059 ( -4.740 -1.817 -0.000) 5.077 5.327 ( 0.842 -2.339 0.000) 2.486 5.327 ( -2.339 0.842 -0.000) 2.486======================= Grid point 179 (50/59) =======================q-point: (-0.38 0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.284 ( 6.570 -2.629 4.690) 8.490 1.390 ( -1.012 1.594 2.911) 3.470 1.444 ( 6.640 -4.710 1.735) 8.324 1.595 ( -4.176 1.242 -4.228) 6.071 1.731 ( -4.058 0.283 -5.030) 6.469 1.760 ( -5.664 -0.129 -0.272) 5.672 1.891 ( -4.639 -0.624 4.052) 6.191 1.932 ( -2.678 -0.443 7.294) 7.782 2.017 ( -3.072 -2.437 1.754) 4.296 2.045 ( -3.625 -0.274 1.167) 3.818 2.086 ( -2.814 -3.218 2.671) 5.040 2.116 ( -5.902 -3.466 3.474) 7.676 2.512 ( 11.383 -0.203 -1.132) 11.441 2.640 ( 3.760 8.105 -1.366) 9.039 2.730 ( 7.977 1.016 -1.071) 8.112 2.773 ( 8.206 -0.519 -2.566) 8.614 2.813 ( 1.967 4.622 -0.765) 5.081 2.856 ( 2.148 0.658 -4.049) 4.630 3.012 ( 3.985 -1.089 -6.060) 7.334 3.052 ( 1.742 1.334 -2.014) 2.978 3.116 ( 0.704 0.843 -0.374) 1.160 3.151 ( -2.000 2.386 -0.951) 3.255 3.245 ( 4.176 -0.085 -1.808) 4.551 3.322 ( -0.363 4.876 -1.410) 5.088 3.373 ( 0.926 0.545 -7.360) 7.438 3.398 ( 0.042 0.514 -8.505) 8.520 3.474 ( -0.419 1.362 -5.447) 5.630 3.537 ( 0.676 -1.130 -0.102) 1.321 3.601 ( -3.793 2.790 -0.114) 4.710 3.657 ( -3.145 0.029 2.366) 3.935 3.742 ( -1.038 -4.355 4.999) 6.711 3.780 ( -2.931 -0.782 7.080) 7.703 3.841 ( -1.041 -3.445 5.077) 6.223 3.914 ( -5.794 -3.122 5.375) 8.497 4.111 ( 0.225 -1.756 -1.291) 2.191 4.154 ( 3.783 2.065 0.374) 4.326 4.189 ( -2.564 -0.256 0.878) 2.722 4.237 ( 4.221 2.431 5.472) 7.326 5.005 ( -1.660 -3.260 0.161) 3.662 5.041 ( -4.701 -1.052 0.328) 4.829 5.292 ( 0.719 -1.516 -0.765) 1.844 5.333 ( -3.025 0.476 -0.836) 3.174======================= Grid point 180 (51/59) =======================q-point: (-0.25 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.296 ( 0.725 0.000 -3.222) 3.302 1.379 ( -1.213 0.000 -5.881) 6.004 1.461 ( 5.439 -0.000 5.913) 8.034 1.560 ( 0.260 -0.000 2.047) 2.063 1.711 ( -1.717 -0.000 3.313) 3.731 1.825 ( -4.685 -0.000 5.482) 7.211 1.943 ( -7.199 -0.000 3.817) 8.148 1.975 ( -4.126 -0.000 2.800) 4.986 2.063 ( -2.847 -0.000 4.698) 5.494 2.078 ( -2.897 -0.000 5.072) 5.842 2.116 ( -1.519 -0.000 5.475) 5.682 2.145 ( -3.140 -0.000 3.873) 4.986 2.481 ( 7.294 0.000 -4.193) 8.413 2.653 ( 1.323 0.000 -7.679) 7.792 2.682 ( 3.859 0.000 -7.390) 8.337 2.722 ( 5.859 0.000 -2.719) 6.459 2.776 ( 2.029 0.000 -6.465) 6.776 2.838 ( 4.178 0.000 0.030) 4.178 2.906 ( 3.136 0.000 -5.741) 6.542 3.039 ( 5.339 0.000 -2.446) 5.872 3.071 ( -3.033 0.000 -8.619) 9.137 3.128 ( 2.017 0.000 -3.710) 4.223 3.193 ( 1.660 0.000 -3.627) 3.988 3.258 ( -2.215 0.000 -4.822) 5.306 3.347 ( 2.822 0.000 -1.961) 3.437 3.373 ( 7.250 0.000 1.797) 7.469 3.455 ( 1.249 0.000 -1.317) 1.815 3.545 ( -1.689 -0.000 0.383) 1.732 3.625 ( -3.996 -0.000 -1.515) 4.274 3.708 ( -1.028 -0.000 3.973) 4.104 3.724 ( -2.994 -0.000 2.447) 3.867 3.838 ( -2.415 -0.000 3.302) 4.091 3.911 ( -0.179 -0.000 7.308) 7.311 3.984 ( -3.745 -0.000 6.655) 7.636 4.085 ( -0.949 -0.000 -0.263) 0.985 4.171 ( -0.005 -0.000 0.351) 0.351 4.202 ( -0.415 -0.000 1.180) 1.251 4.339 ( 5.096 -0.000 6.671) 8.395 4.984 ( -1.468 -0.000 0.263) 1.491 5.042 ( -4.771 -0.000 0.941) 4.863 5.269 ( 0.411 0.000 -1.180) 1.249 5.320 ( -2.930 -0.000 -1.420) 3.256======================= Grid point 187 (52/59) =======================q-point: (-0.38 -0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.317 ( -2.768 -2.768 -7.906) 8.822 1.320 ( -2.675 -2.675 -7.548) 8.442 1.551 ( 2.076 2.076 4.739) 5.575 1.582 ( 1.277 1.277 7.336) 7.555 1.711 ( 1.821 1.821 3.585) 4.415 1.739 ( -0.491 -0.491 5.723) 5.765 1.903 ( -2.640 -2.640 4.707) 6.008 1.936 ( -5.718 -5.718 2.098) 8.355 2.047 ( -0.267 -0.267 7.592) 7.601 2.052 ( -0.841 -0.841 3.644) 3.833 2.106 ( -3.716 -3.716 5.555) 7.647 2.127 ( -0.696 -0.696 5.175) 5.268 2.543 ( 2.170 2.170 -11.617) 12.016 2.639 ( 3.030 3.030 -5.390) 6.886 2.724 ( 0.714 0.714 -7.093) 7.164 2.736 ( 0.949 0.949 -9.445) 9.540 2.804 ( 2.102 2.102 -3.136) 4.321 2.868 ( 3.437 3.437 -2.452) 5.444 2.969 ( -0.467 -0.467 -4.125) 4.178 3.011 ( -0.823 -0.823 -7.493) 7.583 3.099 ( 3.470 3.470 -1.786) 5.223 3.145 ( 2.416 2.416 -2.393) 4.171 3.210 ( -0.358 -0.358 -4.087) 4.119 3.230 ( -0.431 -0.431 -5.832) 5.864 3.379 ( 2.530 2.530 0.972) 3.708 3.413 ( 4.449 4.449 0.189) 6.294 3.483 ( 3.675 3.675 2.941) 5.971 3.543 ( -0.175 -0.175 -1.930) 1.946 3.550 ( -0.632 -0.632 -0.053) 0.895 3.648 ( -0.643 -0.643 2.104) 2.292 3.788 ( -2.507 -2.507 4.772) 5.945 3.789 ( -4.470 -4.470 4.490) 7.754 3.938 ( -2.125 -2.125 6.477) 7.140 3.939 ( -0.827 -0.827 7.788) 7.876 4.074 ( -2.058 -2.058 -1.360) 3.213 4.161 ( -0.596 -0.596 -0.797) 1.160 4.211 ( 1.527 1.527 1.381) 2.563 4.376 ( 3.465 3.465 6.842) 8.416 4.989 ( -2.031 -2.031 0.349) 2.893 4.994 ( -2.288 -2.288 0.830) 3.341 5.280 ( -0.500 -0.500 -1.500) 1.658 5.290 ( -1.130 -1.130 -1.079) 1.929======================= Grid point 188 (53/59) =======================q-point: (-0.25 -0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.130 ( -3.025 0.000 -13.626) 13.958 1.159 ( -7.070 0.000 -13.209) 14.982 1.640 ( 7.608 -0.000 4.563) 8.871 1.706 ( 4.619 -0.000 8.338) 9.532 1.810 ( 1.176 -0.000 8.261) 8.344 1.838 ( -7.213 -0.000 5.805) 9.259 1.932 ( -1.773 -0.000 6.968) 7.190 1.963 ( -4.018 -0.000 6.201) 7.389 2.095 ( -1.778 -0.000 3.974) 4.354 2.151 ( -0.062 -0.000 7.511) 7.511 2.161 ( -1.392 -0.000 5.655) 5.824 2.194 ( -0.547 -0.000 5.190) 5.219 2.317 ( -2.350 0.000 -19.862) 20.000 2.523 ( -1.531 0.000 -11.918) 12.016 2.625 ( 4.039 0.000 -7.225) 8.277 2.662 ( -0.180 0.000 -8.296) 8.298 2.749 ( 2.039 0.000 -5.193) 5.579 2.823 ( -2.382 0.000 -4.784) 5.344 2.889 ( 0.070 0.000 -7.933) 7.933 2.963 ( 6.493 0.000 -0.189) 6.496 3.068 ( 3.005 0.000 -5.680) 6.425 3.115 ( -1.526 0.000 -3.547) 3.861 3.198 ( 1.665 -0.000 2.235) 2.787 3.230 ( 1.244 -0.000 4.212) 4.392 3.412 ( 5.106 0.000 1.674) 5.373 3.454 ( 1.606 0.000 -0.032) 1.607 3.494 ( 2.620 0.000 -1.575) 3.057 3.513 ( -1.592 0.000 -1.319) 2.067 3.611 ( 4.394 -0.000 3.666) 5.722 3.707 ( -2.603 -0.000 1.856) 3.197 3.783 ( -0.103 -0.000 6.053) 6.054 3.842 ( -3.147 -0.000 3.601) 4.782 3.974 ( 0.828 -0.000 1.611) 1.811 4.028 ( -2.293 -0.000 5.368) 5.837 4.056 ( -4.023 -0.000 1.812) 4.412 4.140 ( -0.939 0.000 -1.766) 2.000 4.233 ( 1.225 0.000 0.372) 1.280 4.492 ( 4.523 -0.000 6.443) 7.872 4.975 ( -0.842 -0.000 0.723) 1.110 4.998 ( -4.003 -0.000 1.421) 4.248 5.252 ( -0.010 0.000 -1.622) 1.622 5.267 ( -2.103 0.000 -1.502) 2.584======================= Grid point 196 (54/59) =======================q-point: (-0.25 -0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 59Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.909 ( -0.000 0.000 -15.902) 15.902 0.909 ( -0.000 0.000 -15.902) 15.902 1.673 ( -0.000 0.000 -12.375) 12.375 1.849 ( 0.000 -0.000 6.982) 6.982 1.849 ( 0.000 -0.000 6.982) 6.982 1.903 ( 0.000 -0.000 6.269) 6.269 2.016 ( -0.000 0.000 -14.674) 14.674 2.051 ( 0.000 -0.000 8.730) 8.730 2.051 ( 0.000 -0.000 8.730) 8.730 2.116 ( 0.000 -0.000 2.057) 2.057 2.262 ( 0.000 -0.000 8.809) 8.809 2.262 ( 0.000 -0.000 8.809) 8.809 2.270 ( 0.000 -0.000 4.183) 4.183 2.334 ( -0.000 0.000 -13.194) 13.194 2.541 ( -0.000 0.000 -8.792) 8.792 2.541 ( -0.000 0.000 -8.792) 8.792 2.664 ( -0.000 0.000 -6.808) 6.808 2.771 ( -0.000 0.000 -1.207) 1.207 2.813 ( -0.000 0.000 -5.202) 5.202 3.019 ( -0.000 0.000 -3.319) 3.319 3.019 ( -0.000 0.000 -3.319) 3.319 3.040 ( -0.000 0.000 -0.066) 0.066 3.246 ( 0.000 -0.000 3.821) 3.821 3.339 ( 0.000 -0.000 7.732) 7.732 3.462 ( -0.000 0.000 -0.503) 0.503 3.474 ( -0.000 0.000 -1.856) 1.856 3.474 ( -0.000 0.000 -1.856) 1.856 3.496 ( 0.000 -0.000 4.530) 4.530 3.711 ( 0.000 -0.000 1.863) 1.863 3.711 ( 0.000 -0.000 1.863) 1.863 3.844 ( 0.000 -0.000 3.236) 3.236 3.870 ( 0.000 -0.000 2.825) 2.825 3.995 ( 0.000 -0.000 2.334) 2.334 4.055 ( 0.000 -0.000 1.771) 1.771 4.055 ( 0.000 -0.000 1.771) 1.771 4.105 ( -0.000 0.000 -2.674) 2.674 4.234 ( -0.000 0.000 -1.409) 1.409 4.616 ( 0.000 -0.000 6.355) 6.355 4.982 ( 0.000 -0.000 1.265) 1.265 4.982 ( 0.000 -0.000 1.265) 1.265 5.229 ( -0.000 0.000 -1.823) 1.823 5.229 ( -0.000 0.000 -1.823) 1.823======================= Grid point 240 (55/59) =======================q-point: (-0.38 0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 94Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.227 ( 7.285 0.000 0.000) 7.285 1.361 ( 6.905 0.000 0.000) 6.905 1.416 ( 0.633 0.000 0.000) 0.633 1.666 ( -4.092 -0.000 -0.000) 4.092 1.729 ( -1.622 -0.000 -0.000) 1.622 1.810 ( -5.960 -0.000 -0.000) 5.960 1.840 ( -5.065 -0.000 -0.000) 5.065 1.873 ( -4.582 -0.000 -0.000) 4.582 1.974 ( -6.516 -0.000 -0.000) 6.516 2.041 ( -2.223 -0.000 -0.000) 2.223 2.049 ( -7.082 -0.000 -0.000) 7.082 2.059 ( -3.312 -0.000 -0.000) 3.312 2.516 ( 13.773 0.000 0.000) 13.773 2.717 ( 11.101 0.000 0.000) 11.101 2.742 ( 8.425 0.000 0.000) 8.425 2.798 ( 4.646 0.000 0.000) 4.646 2.855 ( 3.319 0.000 0.000) 3.319 2.864 ( 3.186 0.000 0.000) 3.186 3.053 ( 5.411 0.000 0.000) 5.411 3.093 ( 0.296 0.000 0.000) 0.296 3.102 ( -1.008 -0.000 -0.000) 1.008 3.170 ( -0.742 -0.000 -0.000) 0.742 3.261 ( 4.546 0.000 0.000) 4.546 3.405 ( 1.204 0.000 0.000) 1.204 3.422 ( 0.267 0.000 0.000) 0.267 3.498 ( 0.515 0.000 0.000) 0.515 3.517 ( -5.511 -0.000 -0.000) 5.511 3.526 ( -1.631 -0.000 -0.000) 1.631 3.605 ( -4.889 -0.000 -0.000) 4.889 3.607 ( -3.402 -0.000 -0.000) 3.402 3.671 ( -0.286 -0.000 -0.000) 0.286 3.748 ( -0.249 -0.000 -0.000) 0.249 3.753 ( -4.859 -0.000 -0.000) 4.859 3.852 ( -5.634 -0.000 -0.000) 5.634 4.106 ( 1.193 0.000 0.000) 1.193 4.177 ( 1.060 0.000 0.000) 1.060 4.188 ( 0.738 0.000 0.000) 0.738 4.200 ( 4.476 0.000 0.000) 4.476 4.981 ( -1.594 -0.000 -0.000) 1.594 5.032 ( -4.637 -0.000 -0.000) 4.637 5.286 ( 0.580 0.000 0.000) 0.580 5.342 ( -3.349 -0.000 -0.000) 3.349======================= Grid point 247 (56/59) =======================q-point: ( 0.50 -0.50 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 82Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.316 ( 3.176 -2.833 0.000) 4.256 1.316 ( -2.833 3.176 -0.000) 4.256 1.562 ( 8.055 -3.856 0.000) 8.931 1.562 ( -3.856 8.055 -0.000) 8.931 1.747 ( -1.616 -2.803 0.000) 3.236 1.747 ( -2.803 -1.616 0.000) 3.236 1.806 ( -1.861 -2.051 0.000) 2.769 1.806 ( -2.051 -1.861 0.000) 2.769 1.968 ( -3.871 -5.288 0.000) 6.553 1.968 ( -5.288 -3.871 0.000) 6.553 2.035 ( -1.457 -1.510 0.000) 2.099 2.035 ( -1.510 -1.457 0.000) 2.099 2.683 ( 10.593 2.669 0.000) 10.924 2.683 ( 2.669 10.593 -0.000) 10.924 2.832 ( 4.610 1.315 0.000) 4.794 2.832 ( 1.315 4.610 0.000) 4.794 2.901 ( 3.729 -0.074 0.000) 3.730 2.901 ( -0.074 3.729 -0.000) 3.730 3.078 ( 0.035 -0.204 0.000) 0.207 3.078 ( -0.204 0.035 0.000) 0.207 3.139 ( 2.398 0.364 0.000) 2.425 3.139 ( 0.364 2.398 0.000) 2.425 3.332 ( 6.737 1.001 0.000) 6.811 3.332 ( 1.001 6.737 -0.000) 6.811 3.454 ( 0.614 0.039 0.000) 0.615 3.454 ( 0.039 0.614 0.000) 0.615 3.535 ( -0.509 -3.871 0.000) 3.904 3.535 ( -3.871 -0.509 -0.000) 3.904 3.556 ( -2.324 -2.410 0.000) 3.348 3.556 ( -2.410 -2.324 0.000) 3.348 3.687 ( -0.072 -1.820 0.000) 1.821 3.687 ( -1.820 -0.072 0.000) 1.821 3.788 ( -2.352 -4.639 0.000) 5.201 3.788 ( -4.639 -2.352 0.000) 5.201 4.137 ( -0.505 -1.147 0.000) 1.253 4.137 ( -1.147 -0.505 0.000) 1.253 4.227 ( 2.933 2.899 0.000) 4.124 4.227 ( 2.899 2.933 0.000) 4.124 4.985 ( -1.000 -3.089 0.000) 3.246 4.985 ( -3.089 -1.000 -0.000) 3.246 5.304 ( 0.152 -1.829 0.000) 1.835 5.304 ( -1.829 0.152 -0.000) 1.835======================= Grid point 249 (57/59) =======================q-point: (-0.38 -0.50 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.323 ( 2.330 -0.000 2.405) 3.349 1.360 ( -3.358 -0.000 1.776) 3.799 1.523 ( 6.825 0.000 -1.017) 6.900 1.570 ( -1.233 0.000 -4.570) 4.733 1.693 ( 0.320 0.000 -2.234) 2.257 1.739 ( -1.085 -0.000 1.947) 2.229 1.817 ( -4.427 -0.000 2.800) 5.238 1.855 ( -6.109 -0.000 4.215) 7.422 1.955 ( -1.776 -0.000 6.057) 6.312 1.980 ( -4.612 -0.000 4.710) 6.592 2.030 ( -1.632 -0.000 1.607) 2.291 2.060 ( -1.055 -0.000 3.845) 3.988 2.665 ( 10.772 0.000 -4.352) 11.618 2.777 ( 2.118 0.000 -6.795) 7.117 2.803 ( 2.004 0.000 -3.641) 4.156 2.820 ( 2.749 0.000 -3.462) 4.421 2.858 ( 0.993 0.000 -2.595) 2.779 2.910 ( 3.854 0.000 -0.653) 3.909 3.014 ( -1.465 0.000 -5.727) 5.912 3.100 ( 1.828 0.000 -3.627) 4.061 3.126 ( 1.134 0.000 -0.224) 1.156 3.159 ( 0.918 0.000 0.221) 0.944 3.310 ( 4.321 0.000 -5.884) 7.301 3.343 ( -0.585 0.000 -9.763) 9.780 3.402 ( 0.932 0.000 -2.823) 2.973 3.435 ( 4.433 0.000 0.978) 4.539 3.476 ( -0.616 -0.000 -0.291) 0.681 3.521 ( -0.285 -0.000 1.364) 1.393 3.566 ( -5.136 -0.000 0.481) 5.158 3.619 ( -1.248 -0.000 6.230) 6.354 3.669 ( -1.902 -0.000 0.644) 2.008 3.718 ( -6.111 -0.000 4.015) 7.312 3.812 ( 0.600 -0.000 7.906) 7.928 3.837 ( -3.122 -0.000 7.444) 8.072 4.091 ( -0.916 0.000 -2.790) 2.936 4.159 ( -1.014 -0.000 0.945) 1.386 4.217 ( 2.711 0.000 -0.766) 2.817 4.313 ( 3.401 -0.000 6.028) 6.921 4.965 ( -0.951 -0.000 0.130) 0.960 4.980 ( -3.127 -0.000 0.222) 3.135 5.285 ( 0.122 0.000 -0.726) 0.736 5.300 ( -2.025 -0.000 -0.762) 2.163======================= Grid point 257 (58/59) =======================q-point: (-0.38 -0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.275 ( -0.000 0.000 -10.140) 10.140 1.275 ( -0.000 0.000 -10.140) 10.140 1.603 ( 0.000 -0.000 8.993) 8.993 1.603 ( 0.000 -0.000 8.993) 8.993 1.735 ( 0.000 -0.000 0.605) 0.605 1.771 ( 0.000 -0.000 3.426) 3.426 1.835 ( 0.000 -0.000 4.938) 4.938 1.835 ( 0.000 -0.000 4.938) 4.938 2.046 ( 0.000 -0.000 2.575) 2.575 2.046 ( 0.000 -0.000 8.084) 8.084 2.046 ( 0.000 -0.000 8.084) 8.084 2.118 ( 0.000 -0.000 5.548) 5.548 2.571 ( -0.000 0.000 -18.054) 18.054 2.669 ( -0.000 0.000 -10.812) 10.812 2.758 ( -0.000 0.000 -5.910) 5.910 2.758 ( -0.000 0.000 -5.910) 5.910 2.827 ( -0.000 0.000 -4.413) 4.413 2.890 ( -0.000 0.000 -7.908) 7.908 2.978 ( 0.000 -0.000 3.560) 3.560 2.992 ( -0.000 0.000 -8.624) 8.624 3.180 ( 0.000 -0.000 3.209) 3.209 3.186 ( 0.000 -0.000 1.659) 1.659 3.202 ( -0.000 0.000 -10.031) 10.031 3.202 ( -0.000 0.000 -10.031) 10.031 3.419 ( 0.000 -0.000 1.324) 1.324 3.483 ( 0.000 -0.000 0.182) 0.182 3.517 ( -0.000 0.000 -1.072) 1.072 3.517 ( -0.000 0.000 -1.072) 1.072 3.603 ( 0.000 -0.000 11.360) 11.360 3.662 ( 0.000 -0.000 1.498) 1.498 3.662 ( 0.000 -0.000 1.498) 1.498 3.739 ( 0.000 -0.000 7.385) 7.385 3.925 ( 0.000 -0.000 7.674) 7.674 3.925 ( 0.000 -0.000 7.674) 7.674 4.037 ( -0.000 0.000 -3.370) 3.370 4.155 ( -0.000 0.000 -0.871) 0.871 4.235 ( 0.000 -0.000 0.618) 0.618 4.427 ( 0.000 -0.000 7.376) 7.376 4.961 ( 0.000 -0.000 0.377) 0.377 4.961 ( 0.000 -0.000 0.377) 0.377 5.272 ( -0.000 0.000 -1.323) 1.323 5.272 ( -0.000 0.000 -1.323) 1.323======================= Grid point 318 (59/59) =======================q-point: (-0.50 -0.50 0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 39Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.317 ( 0.000 -0.000 0.000) 0.000 1.317 ( 0.000 -0.000 0.000) 0.000 1.605 ( -0.000 0.000 -0.000) 0.000 1.605 ( -0.000 0.000 -0.000) 0.000 1.725 ( -0.000 0.000 -0.290) 0.290 1.725 ( 0.000 -0.000 0.290) 0.290 1.764 ( 0.000 -0.000 0.000) 0.000 1.764 ( 0.000 -0.000 0.000) 0.000 1.892 ( 0.000 -0.000 0.000) 0.000 1.892 ( 0.000 -0.000 0.000) 0.000 2.019 ( -0.000 0.000 -1.256) 1.256 2.019 ( 0.000 -0.000 1.256) 1.256 2.833 ( 0.000 -0.000 0.000) 0.000 2.833 ( 0.000 -0.000 0.000) 0.000 2.863 ( -0.000 0.000 -3.806) 3.806 2.863 ( 0.000 -0.000 3.806) 3.806 2.872 ( -0.000 0.000 -0.498) 0.498 2.872 ( 0.000 -0.000 0.498) 0.498 3.086 ( -0.000 0.000 -6.287) 6.287 3.086 ( 0.000 -0.000 6.287) 6.287 3.161 ( -0.000 0.000 -1.506) 1.506 3.161 ( 0.000 -0.000 1.506) 1.506 3.434 ( -0.000 0.000 -2.499) 2.499 3.434 ( 0.000 -0.000 2.499) 2.499 3.441 ( -0.000 0.000 -0.000) 0.000 3.441 ( -0.000 0.000 -0.000) 0.000 3.488 ( 0.000 -0.000 0.000) 0.000 3.488 ( 0.000 -0.000 0.000) 0.000 3.506 ( -0.000 0.000 -7.352) 7.352 3.506 ( 0.000 -0.000 7.352) 7.352 3.664 ( 0.000 -0.000 0.000) 0.000 3.664 ( 0.000 -0.000 0.000) 0.000 3.747 ( 0.000 -0.000 0.000) 0.000 3.747 ( 0.000 -0.000 0.000) 0.000 4.125 ( -0.000 0.000 -2.854) 2.854 4.125 ( 0.000 -0.000 2.854) 2.854 4.270 ( -0.000 0.000 -3.869) 3.869 4.270 ( 0.000 -0.000 3.869) 3.869 4.957 ( 0.000 -0.000 0.000) 0.000 4.957 ( 0.000 -0.000 0.000) 0.000 5.291 ( 0.000 -0.000 0.000) 0.000 5.291 ( 0.000 -0.000 0.000) 0.000=================== 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 3/21504 10.0 282.386 282.386 238.556 -0.000 0.000 0.000 3/21504 20.0 41.934 41.934 35.016 -0.000 0.000 0.000 3/21504 30.0 15.321 15.321 13.036 -0.000 0.000 0.000 3/21504 40.0 8.695 8.695 7.726 -0.000 0.000 0.000 3/21504 50.0 6.042 6.042 5.600 -0.000 0.000 0.000 3/21504 60.0 4.660 4.660 4.467 -0.000 0.000 0.000 3/21504 70.0 3.815 3.815 3.752 -0.000 0.000 0.000 3/21504 80.0 3.243 3.243 3.251 -0.000 0.000 0.000 3/21504 90.0 2.829 2.829 2.877 -0.000 0.000 0.000 3/21504 100.0 2.513 2.513 2.585 -0.000 0.000 0.000 3/21504 110.0 2.264 2.264 2.349 -0.000 0.000 0.000 3/21504 120.0 2.061 2.061 2.154 -0.000 0.000 0.000 3/21504 130.0 1.894 1.894 1.990 -0.000 0.000 0.000 3/21504 140.0 1.752 1.752 1.849 -0.000 0.000 0.000 3/21504 150.0 1.630 1.630 1.728 -0.000 0.000 0.000 3/21504 160.0 1.525 1.525 1.621 -0.000 0.000 0.000 3/21504 170.0 1.433 1.433 1.527 -0.000 0.000 0.000 3/21504 180.0 1.351 1.351 1.444 -0.000 0.000 0.000 3/21504 190.0 1.279 1.279 1.369 -0.000 0.000 0.000 3/21504 200.0 1.214 1.214 1.302 -0.000 0.000 0.000 3/21504 210.0 1.155 1.155 1.241 -0.000 0.000 0.000 3/21504 220.0 1.102 1.102 1.185 -0.000 0.000 0.000 3/21504 230.0 1.054 1.054 1.134 -0.000 0.000 0.000 3/21504 240.0 1.009 1.009 1.088 -0.000 0.000 0.000 3/21504 250.0 0.969 0.969 1.045 -0.000 0.000 0.000 3/21504 260.0 0.931 0.931 1.005 -0.000 0.000 0.000 3/21504 270.0 0.897 0.897 0.969 -0.000 0.000 0.000 3/21504 280.0 0.864 0.864 0.935 -0.000 0.000 0.000 3/21504 290.0 0.834 0.834 0.903 -0.000 0.000 0.000 3/21504 300.0 0.807 0.807 0.873 -0.000 0.000 0.000 3/21504 310.0 0.781 0.781 0.845 -0.000 0.000 0.000 3/21504 320.0 0.756 0.756 0.819 -0.000 0.000 0.000 3/21504 330.0 0.733 0.733 0.795 -0.000 0.000 0.000 3/21504 340.0 0.712 0.712 0.772 -0.000 0.000 0.000 3/21504 350.0 0.691 0.691 0.750 -0.000 0.000 0.000 3/21504 360.0 0.672 0.672 0.729 -0.000 0.000 0.000 3/21504 370.0 0.654 0.654 0.710 -0.000 0.000 0.000 3/21504 380.0 0.637 0.637 0.691 -0.000 0.000 0.000 3/21504 390.0 0.620 0.620 0.674 -0.000 0.000 0.000 3/21504 400.0 0.605 0.605 0.657 -0.000 0.000 0.000 3/21504 410.0 0.590 0.590 0.641 -0.000 0.000 0.000 3/21504 420.0 0.576 0.576 0.626 -0.000 0.000 0.000 3/21504 430.0 0.563 0.563 0.612 -0.000 0.000 0.000 3/21504 440.0 0.550 0.550 0.598 -0.000 0.000 0.000 3/21504 450.0 0.538 0.538 0.585 -0.000 0.000 0.000 3/21504 460.0 0.526 0.526 0.572 -0.000 0.000 0.000 3/21504 470.0 0.515 0.515 0.560 -0.000 0.000 0.000 3/21504 480.0 0.504 0.504 0.549 -0.000 0.000 0.000 3/21504 490.0 0.494 0.494 0.537 -0.000 0.000 0.000 3/21504 500.0 0.484 0.484 0.527 -0.000 0.000 0.000 3/21504 510.0 0.475 0.475 0.517 -0.000 0.000 0.000 3/21504 520.0 0.465 0.465 0.507 -0.000 0.000 0.000 3/21504 530.0 0.457 0.457 0.497 -0.000 0.000 0.000 3/21504 540.0 0.448 0.448 0.488 -0.000 0.000 0.000 3/21504 550.0 0.440 0.440 0.479 -0.000 0.000 0.000 3/21504 560.0 0.432 0.432 0.471 -0.000 0.000 0.000 3/21504 570.0 0.425 0.425 0.463 -0.000 0.000 0.000 3/21504 580.0 0.417 0.417 0.455 -0.000 0.000 0.000 3/21504 590.0 0.410 0.410 0.447 -0.000 0.000 0.000 3/21504 600.0 0.404 0.404 0.440 -0.000 0.000 0.000 3/21504 610.0 0.397 0.397 0.433 -0.000 0.000 0.000 3/21504 620.0 0.391 0.391 0.426 -0.000 0.000 0.000 3/21504 630.0 0.384 0.384 0.419 -0.000 0.000 0.000 3/21504 640.0 0.378 0.378 0.412 -0.000 0.000 0.000 3/21504 650.0 0.373 0.373 0.406 -0.000 0.000 0.000 3/21504 660.0 0.367 0.367 0.400 -0.000 0.000 0.000 3/21504 670.0 0.361 0.361 0.394 -0.000 0.000 0.000 3/21504 680.0 0.356 0.356 0.388 -0.000 0.000 0.000 3/21504 690.0 0.351 0.351 0.383 -0.000 0.000 0.000 3/21504 700.0 0.346 0.346 0.377 -0.000 0.000 0.000 3/21504 710.0 0.341 0.341 0.372 -0.000 0.000 0.000 3/21504 720.0 0.336 0.336 0.367 -0.000 0.000 0.000 3/21504 730.0 0.332 0.332 0.362 -0.000 0.000 0.000 3/21504 740.0 0.327 0.327 0.357 -0.000 0.000 0.000 3/21504 750.0 0.323 0.323 0.352 -0.000 0.000 0.000 3/21504 760.0 0.319 0.319 0.348 -0.000 0.000 0.000 3/21504 770.0 0.315 0.315 0.343 -0.000 0.000 0.000 3/21504 780.0 0.311 0.311 0.339 -0.000 0.000 0.000 3/21504 790.0 0.307 0.307 0.335 -0.000 0.000 0.000 3/21504 800.0 0.303 0.303 0.330 -0.000 0.000 0.000 3/21504 810.0 0.299 0.299 0.326 -0.000 0.000 0.000 3/21504 820.0 0.295 0.295 0.322 -0.000 0.000 0.000 3/21504 830.0 0.292 0.292 0.319 -0.000 0.000 0.000 3/21504 840.0 0.288 0.288 0.315 -0.000 0.000 0.000 3/21504 850.0 0.285 0.285 0.311 -0.000 0.000 0.000 3/21504 860.0 0.282 0.282 0.307 -0.000 0.000 0.000 3/21504 870.0 0.279 0.279 0.304 -0.000 0.000 0.000 3/21504 880.0 0.275 0.275 0.301 -0.000 0.000 0.000 3/21504 890.0 0.272 0.272 0.297 -0.000 0.000 0.000 3/21504 900.0 0.269 0.269 0.294 -0.000 0.000 0.000 3/21504 910.0 0.266 0.266 0.291 -0.000 0.000 0.000 3/21504 920.0 0.263 0.263 0.288 -0.000 0.000 0.000 3/21504 930.0 0.261 0.261 0.284 -0.000 0.000 0.000 3/21504 940.0 0.258 0.258 0.281 -0.000 0.000 0.000 3/21504 950.0 0.255 0.255 0.278 -0.000 0.000 0.000 3/21504 960.0 0.252 0.252 0.276 -0.000 0.000 0.000 3/21504 970.0 0.250 0.250 0.273 -0.000 0.000 0.000 3/21504 980.0 0.247 0.247 0.270 -0.000 0.000 0.000 3/21504 990.0 0.245 0.245 0.267 -0.000 0.000 0.000 3/21504 1000.0 0.242 0.242 0.265 -0.000 0.000 0.000 3/21504Thermal conductivity related properties were written into "kappa-m888.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 09:30:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ 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