# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/d5a2e19b-caba-4f31-8dbc-4e98a8dd91fc/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 Yb(PrS2)2 / I-42d (122) / materials id 675668](https://mdr.nims.go.jp/datasets/8e8d67a9-8eb2-44da-8bee-6809bfb58ee8) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 21:39:04]-------------------------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 -4.218194949999999 4.218194949999999 4.236103300000000 b 4.218194949999999 -4.218194949999999 4.236103300000000 c 4.218194949999999 4.218194949999999 -4.236103300000000Atomic positions (fractional): *1 Yb 0.75000000000000 0.25000000000000 0.50000000000000 173.054 2 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 *3 Pr 0.50235597689541 0.12500000000000 0.87735597689541 140.908 4 Pr 0.87500000000000 0.75235597689541 0.37735597689541 140.908 5 Pr 0.24764402310459 0.62500000000000 0.12264402310459 140.908 6 Pr 0.37500000000000 0.49764402310459 0.62264402310459 140.908 *7 S 0.97357517772191 0.37100771790888 0.24761808018048 32.065 8 S 0.12100771790888 0.22357517772191 0.74761808018048 32.065 9 S 0.27404290245857 0.02642482227809 0.39743254018697 32.065 10 S 0.12338963772840 0.72595709754143 0.75238191981952 32.065 11 S 0.62661036227160 0.87899228209112 0.10256745981303 32.065 12 S 0.62899228209112 0.87661036227160 0.60256745981303 32.065 13 S 0.77642482227809 0.52404290245857 0.89743254018697 32.065 14 S 0.47595709754143 0.37338963772840 0.25238191981952 32.065-------------------------------- unit cell ---------------------------------Lattice vectors: a 8.436389899999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.436389899999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.472206600000000Atomic positions (fractional): *1 Yb 0.50000000000000 0.00000000000000 0.75000000000000 173.054 > 1 2 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 > 2 3 Yb 0.00000000000000 0.50000000000000 0.25000000000000 173.054 > 1 4 Yb 0.50000000000000 0.50000000000000 0.50000000000000 173.054 > 2 *5 Pr 0.25000000000000 0.62735597689541 0.87500000000000 140.908 > 3 6 Pr 0.12735597689541 0.25000000000000 0.62500000000000 140.908 > 4 7 Pr 0.25000000000000 0.87264402310459 0.37500000000000 140.908 > 5 8 Pr 0.37264402310459 0.25000000000000 0.12500000000000 140.908 > 6 9 Pr 0.75000000000000 0.12735597689541 0.37500000000000 140.908 > 3 10 Pr 0.62735597689541 0.75000000000000 0.12500000000000 140.908 > 4 11 Pr 0.75000000000000 0.37264402310459 0.87500000000000 140.908 > 5 12 Pr 0.87264402310459 0.75000000000000 0.62500000000000 140.908 > 6 *13 S 0.82252531018372 0.42509276999675 0.54848240772515 32.065 > 7 14 S 0.42509276999675 0.32252531018372 0.79848240772515 32.065 > 8 15 S 0.07490723000325 0.32252531018372 0.95151759227485 32.065 > 9 16 S 0.67747468981628 0.07490723000325 0.04848240772515 32.065 > 10 17 S 0.17747468981628 0.92509276999675 0.70151759227485 32.065 > 11 18 S 0.42509276999675 0.17747468981628 0.45151759227485 32.065 > 12 19 S 0.32252531018372 0.57490723000325 0.20151759227485 32.065 > 13 20 S 0.07490723000325 0.17747468981628 0.29848240772515 32.065 > 14 21 S 0.32252531018372 0.92509276999675 0.04848240772515 32.065 > 7 22 S 0.92509276999675 0.82252531018372 0.29848240772515 32.065 > 8 23 S 0.57490723000325 0.82252531018372 0.45151759227485 32.065 > 9 24 S 0.17747468981628 0.57490723000325 0.54848240772515 32.065 > 10 25 S 0.67747468981628 0.42509276999675 0.20151759227485 32.065 > 11 26 S 0.92509276999675 0.67747468981628 0.95151759227485 32.065 > 12 27 S 0.82252531018372 0.07490723000325 0.70151759227485 32.065 > 13 28 S 0.57490723000325 0.67747468981628 0.79848240772515 32.065 > 14-------------------------------- super cell --------------------------------Lattice vectors: a 16.872779799999996 0.000000000000000 0.000000000000000 b 0.000000000000000 16.872779799999996 0.000000000000000 c 0.000000000000000 0.000000000000000 8.472206600000000Atomic positions (fractional): *1 Yb 0.25000000000000 0.00000000000000 0.75000000000000 173.054 > 1 2 Yb 0.75000000000000 0.00000000000000 0.75000000000000 173.054 > 1 3 Yb 0.25000000000000 0.50000000000000 0.75000000000000 173.054 > 1 4 Yb 0.75000000000000 0.50000000000000 0.75000000000000 173.054 > 1 5 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 > 2 6 Yb 0.50000000000000 0.00000000000000 0.00000000000000 173.054 > 2 7 Yb 0.00000000000000 0.50000000000000 0.00000000000000 173.054 > 2 8 Yb 0.50000000000000 0.50000000000000 0.00000000000000 173.054 > 2 9 Yb 0.00000000000000 0.25000000000000 0.25000000000000 173.054 > 1 10 Yb 0.50000000000000 0.25000000000000 0.25000000000000 173.054 > 1 11 Yb 0.00000000000000 0.75000000000000 0.25000000000000 173.054 > 1 12 Yb 0.50000000000000 0.75000000000000 0.25000000000000 173.054 > 1 13 Yb 0.25000000000000 0.25000000000000 0.50000000000000 173.054 > 2 14 Yb 0.75000000000000 0.25000000000000 0.50000000000000 173.054 > 2 15 Yb 0.25000000000000 0.75000000000000 0.50000000000000 173.054 > 2 16 Yb 0.75000000000000 0.75000000000000 0.50000000000000 173.054 > 2 *17 Pr 0.12500000000000 0.31367798844770 0.87500000000000 140.908 > 3 18 Pr 0.62500000000000 0.31367798844770 0.87500000000000 140.908 > 3 19 Pr 0.12500000000000 0.81367798844770 0.87500000000000 140.908 > 3 20 Pr 0.62500000000000 0.81367798844770 0.87500000000000 140.908 > 3 21 Pr 0.06367798844770 0.12500000000000 0.62500000000000 140.908 > 4 22 Pr 0.56367798844770 0.12500000000000 0.62500000000000 140.908 > 4 23 Pr 0.06367798844770 0.62500000000000 0.62500000000000 140.908 > 4 24 Pr 0.56367798844770 0.62500000000000 0.62500000000000 140.908 > 4 25 Pr 0.12500000000000 0.43632201155230 0.37500000000000 140.908 > 5 26 Pr 0.62500000000000 0.43632201155230 0.37500000000000 140.908 > 5 27 Pr 0.12500000000000 0.93632201155230 0.37500000000000 140.908 > 5 28 Pr 0.62500000000000 0.93632201155230 0.37500000000000 140.908 > 5 29 Pr 0.18632201155230 0.12500000000000 0.12500000000000 140.908 > 6 30 Pr 0.68632201155230 0.12500000000000 0.12500000000000 140.908 > 6 31 Pr 0.18632201155230 0.62500000000000 0.12500000000000 140.908 > 6 32 Pr 0.68632201155230 0.62500000000000 0.12500000000000 140.908 > 6 33 Pr 0.37500000000000 0.06367798844770 0.37500000000000 140.908 > 3 34 Pr 0.87500000000000 0.06367798844770 0.37500000000000 140.908 > 3 35 Pr 0.37500000000000 0.56367798844770 0.37500000000000 140.908 > 3 36 Pr 0.87500000000000 0.56367798844770 0.37500000000000 140.908 > 3 37 Pr 0.31367798844770 0.37500000000000 0.12500000000000 140.908 > 4 38 Pr 0.81367798844770 0.37500000000000 0.12500000000000 140.908 > 4 39 Pr 0.31367798844770 0.87500000000000 0.12500000000000 140.908 > 4 40 Pr 0.81367798844770 0.87500000000000 0.12500000000000 140.908 > 4 41 Pr 0.37500000000000 0.18632201155230 0.87500000000000 140.908 > 5 42 Pr 0.87500000000000 0.18632201155230 0.87500000000000 140.908 > 5 43 Pr 0.37500000000000 0.68632201155230 0.87500000000000 140.908 > 5 44 Pr 0.87500000000000 0.68632201155230 0.87500000000000 140.908 > 5 45 Pr 0.43632201155230 0.37500000000000 0.62500000000000 140.908 > 6 46 Pr 0.93632201155230 0.37500000000000 0.62500000000000 140.908 > 6 47 Pr 0.43632201155230 0.87500000000000 0.62500000000000 140.908 > 6 48 Pr 0.93632201155230 0.87500000000000 0.62500000000000 140.908 > 6 *49 S 0.41126265509186 0.21254638499838 0.54848240772515 32.065 > 7 50 S 0.91126265509186 0.21254638499838 0.54848240772515 32.065 > 7 51 S 0.41126265509186 0.71254638499838 0.54848240772515 32.065 > 7 52 S 0.91126265509186 0.71254638499838 0.54848240772515 32.065 > 7 53 S 0.21254638499838 0.16126265509186 0.79848240772515 32.065 > 8 54 S 0.71254638499838 0.16126265509186 0.79848240772515 32.065 > 8 55 S 0.21254638499838 0.66126265509186 0.79848240772515 32.065 > 8 56 S 0.71254638499838 0.66126265509186 0.79848240772515 32.065 > 8 57 S 0.03745361500162 0.16126265509186 0.95151759227485 32.065 > 9 58 S 0.53745361500162 0.16126265509186 0.95151759227485 32.065 > 9 59 S 0.03745361500162 0.66126265509186 0.95151759227485 32.065 > 9 60 S 0.53745361500162 0.66126265509186 0.95151759227485 32.065 > 9 61 S 0.33873734490814 0.03745361500162 0.04848240772515 32.065 > 10 62 S 0.83873734490814 0.03745361500162 0.04848240772515 32.065 > 10 63 S 0.33873734490814 0.53745361500162 0.04848240772515 32.065 > 10 64 S 0.83873734490814 0.53745361500162 0.04848240772515 32.065 > 10 65 S 0.08873734490814 0.46254638499838 0.70151759227485 32.065 > 11 66 S 0.58873734490814 0.46254638499838 0.70151759227485 32.065 > 11 67 S 0.08873734490814 0.96254638499838 0.70151759227485 32.065 > 11 68 S 0.58873734490814 0.96254638499838 0.70151759227485 32.065 > 11 69 S 0.21254638499838 0.08873734490814 0.45151759227485 32.065 > 12 70 S 0.71254638499838 0.08873734490814 0.45151759227485 32.065 > 12 71 S 0.21254638499838 0.58873734490814 0.45151759227485 32.065 > 12 72 S 0.71254638499838 0.58873734490814 0.45151759227485 32.065 > 12 73 S 0.16126265509186 0.28745361500162 0.20151759227485 32.065 > 13 74 S 0.66126265509186 0.28745361500162 0.20151759227485 32.065 > 13 75 S 0.16126265509186 0.78745361500162 0.20151759227485 32.065 > 13 76 S 0.66126265509186 0.78745361500162 0.20151759227485 32.065 > 13 77 S 0.03745361500162 0.08873734490814 0.29848240772515 32.065 > 14 78 S 0.53745361500162 0.08873734490814 0.29848240772515 32.065 > 14 79 S 0.03745361500162 0.58873734490814 0.29848240772515 32.065 > 14 80 S 0.53745361500162 0.58873734490814 0.29848240772515 32.065 > 14 81 S 0.16126265509186 0.46254638499838 0.04848240772515 32.065 > 7 82 S 0.66126265509186 0.46254638499838 0.04848240772515 32.065 > 7 83 S 0.16126265509186 0.96254638499838 0.04848240772515 32.065 > 7 84 S 0.66126265509186 0.96254638499838 0.04848240772515 32.065 > 7 85 S 0.46254638499838 0.41126265509186 0.29848240772515 32.065 > 8 86 S 0.96254638499838 0.41126265509186 0.29848240772515 32.065 > 8 87 S 0.46254638499838 0.91126265509186 0.29848240772515 32.065 > 8 88 S 0.96254638499838 0.91126265509186 0.29848240772515 32.065 > 8 89 S 0.28745361500162 0.41126265509186 0.45151759227485 32.065 > 9 90 S 0.78745361500162 0.41126265509186 0.45151759227485 32.065 > 9 91 S 0.28745361500162 0.91126265509186 0.45151759227485 32.065 > 9 92 S 0.78745361500162 0.91126265509186 0.45151759227485 32.065 > 9 93 S 0.08873734490814 0.28745361500162 0.54848240772515 32.065 > 10 94 S 0.58873734490814 0.28745361500162 0.54848240772515 32.065 > 10 95 S 0.08873734490814 0.78745361500162 0.54848240772515 32.065 > 10 96 S 0.58873734490814 0.78745361500162 0.54848240772515 32.065 > 10 97 S 0.33873734490814 0.21254638499838 0.20151759227485 32.065 > 11 98 S 0.83873734490814 0.21254638499838 0.20151759227485 32.065 > 11 99 S 0.33873734490814 0.71254638499838 0.20151759227485 32.065 > 11 100 S 0.83873734490814 0.71254638499838 0.20151759227485 32.065 > 11 101 S 0.46254638499838 0.33873734490814 0.95151759227485 32.065 > 12 102 S 0.96254638499838 0.33873734490814 0.95151759227485 32.065 > 12 103 S 0.46254638499838 0.83873734490814 0.95151759227485 32.065 > 12 104 S 0.96254638499838 0.83873734490814 0.95151759227485 32.065 > 12 105 S 0.41126265509186 0.03745361500162 0.70151759227485 32.065 > 13 106 S 0.91126265509186 0.03745361500162 0.70151759227485 32.065 > 13 107 S 0.41126265509186 0.53745361500162 0.70151759227485 32.065 > 13 108 S 0.91126265509186 0.53745361500162 0.70151759227485 32.065 > 13 109 S 0.28745361500162 0.33873734490814 0.79848240772515 32.065 > 14 110 S 0.78745361500162 0.33873734490814 0.79848240772515 32.065 > 14 111 S 0.28745361500162 0.83873734490814 0.79848240772515 32.065 > 14 112 S 0.78745361500162 0.83873734490814 0.79848240772515 32.065 > 14----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 8.3574366 0.0000000 0.0000000 0.0000000 8.3574366 0.0000000 0.0000000 0.0000000 8.4285270-------------------------- Born effective charges -------------------------- 1 Yb 2.4865488 -0.0626257 0.0000000 0.0626257 2.4865488 0.0000000 0.0000000 0.0000000 2.7900509 2 Yb 2.4865488 0.0626257 0.0000000 -0.0626257 2.4865488 0.0000000 0.0000000 0.0000000 2.7900509 3 Pr 4.2616770 -0.0000000 0.1871098 -0.0000000 3.9038379 0.0000000 0.1168899 0.0000000 3.8237641 4 Pr 3.9038379 -0.0000000 0.0000000 -0.0000000 4.2616770 0.1871098 0.0000000 0.1168899 3.8237641 5 Pr 4.2616770 -0.0000000 -0.1871098 -0.0000000 3.9038379 0.0000000 -0.1168899 0.0000000 3.8237641 6 Pr 3.9038379 -0.0000000 0.0000000 -0.0000000 4.2616770 -0.1871098 0.0000000 -0.1168899 3.8237641 7 S -2.3420575 0.1576116 0.1533830 0.1075375 -2.9839743 -0.2605071 0.0458087 -0.4045696 -2.6093948 8 S -2.9839743 0.1075375 -0.2605071 0.1576116 -2.3420575 0.1533830 -0.4045696 0.0458087 -2.6093948 9 S -2.9839743 -0.1075375 -0.2605071 -0.1576116 -2.3420575 -0.1533830 -0.4045696 -0.0458087 -2.6093948 10 S -2.3420575 0.1576116 -0.1533830 0.1075375 -2.9839743 0.2605071 -0.0458087 0.4045696 -2.6093948 11 S -2.3420575 -0.1576116 0.1533830 -0.1075375 -2.9839743 0.2605071 0.0458087 0.4045696 -2.6093948 12 S -2.9839743 -0.1075375 0.2605071 -0.1576116 -2.3420575 0.1533830 0.4045696 0.0458087 -2.6093948 13 S -2.3420575 -0.1576116 -0.1533830 -0.1075375 -2.9839743 -0.2605071 -0.0458087 -0.4045696 -2.6093948 14 S -2.9839743 0.1075375 0.2605071 0.1576116 -2.3420575 -0.1533830 0.4045696 -0.0458087 -2.6093948----------------------------------------------------------------------------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: 0.999Solver_block: 200 / 240 - Time: 0.997Solver_block: 240 / 240 - Time: 0.466Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.479--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) 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 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 21:39:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 21:39:17]-------------------------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 -4.218194949999999 4.218194949999999 4.236103300000000 b 4.218194949999999 -4.218194949999999 4.236103300000000 c 4.218194949999999 4.218194949999999 -4.236103300000000Atomic positions (fractional): 1 Yb 0.75000000000000 0.25000000000000 0.50000000000000 173.054 2 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 3 Pr 0.50235597689541 0.12500000000000 0.87735597689541 140.908 4 Pr 0.87500000000000 0.75235597689541 0.37735597689541 140.908 5 Pr 0.24764402310459 0.62500000000000 0.12264402310459 140.908 6 Pr 0.37500000000000 0.49764402310459 0.62264402310459 140.908 7 S 0.97357517772191 0.37100771790888 0.24761808018048 32.065 8 S 0.12100771790888 0.22357517772191 0.74761808018048 32.065 9 S 0.27404290245857 0.02642482227809 0.39743254018697 32.065 10 S 0.12338963772840 0.72595709754143 0.75238191981952 32.065 11 S 0.62661036227160 0.87899228209112 0.10256745981303 32.065 12 S 0.62899228209112 0.87661036227160 0.60256745981303 32.065 13 S 0.77642482227809 0.52404290245857 0.89743254018697 32.065 14 S 0.47595709754143 0.37338963772840 0.25238191981952 32.065-------------------------------- supercell ---------------------------------Lattice vectors: a 16.872779799999996 0.000000000000000 0.000000000000000 b 0.000000000000000 16.872779799999996 0.000000000000000 c 0.000000000000000 0.000000000000000 8.472206600000000Atomic positions (fractional): 1 Yb 0.25000000000000 0.00000000000000 0.75000000000000 173.054 > 1 2 Yb 0.75000000000000 0.00000000000000 0.75000000000000 173.054 > 1 3 Yb 0.25000000000000 0.50000000000000 0.75000000000000 173.054 > 1 4 Yb 0.75000000000000 0.50000000000000 0.75000000000000 173.054 > 1 5 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 > 5 6 Yb 0.50000000000000 0.00000000000000 0.00000000000000 173.054 > 5 7 Yb 0.00000000000000 0.50000000000000 0.00000000000000 173.054 > 5 8 Yb 0.50000000000000 0.50000000000000 0.00000000000000 173.054 > 5 9 Yb 0.00000000000000 0.25000000000000 0.25000000000000 173.054 > 1 10 Yb 0.50000000000000 0.25000000000000 0.25000000000000 173.054 > 1 11 Yb 0.00000000000000 0.75000000000000 0.25000000000000 173.054 > 1 12 Yb 0.50000000000000 0.75000000000000 0.25000000000000 173.054 > 1 13 Yb 0.25000000000000 0.25000000000000 0.50000000000000 173.054 > 5 14 Yb 0.75000000000000 0.25000000000000 0.50000000000000 173.054 > 5 15 Yb 0.25000000000000 0.75000000000000 0.50000000000000 173.054 > 5 16 Yb 0.75000000000000 0.75000000000000 0.50000000000000 173.054 > 5 17 Pr 0.12500000000000 0.31367798844770 0.87500000000000 140.908 > 17 18 Pr 0.62500000000000 0.31367798844770 0.87500000000000 140.908 > 17 19 Pr 0.12500000000000 0.81367798844770 0.87500000000000 140.908 > 17 20 Pr 0.62500000000000 0.81367798844770 0.87500000000000 140.908 > 17 21 Pr 0.06367798844770 0.12500000000000 0.62500000000000 140.908 > 21 22 Pr 0.56367798844770 0.12500000000000 0.62500000000000 140.908 > 21 23 Pr 0.06367798844770 0.62500000000000 0.62500000000000 140.908 > 21 24 Pr 0.56367798844770 0.62500000000000 0.62500000000000 140.908 > 21 25 Pr 0.12500000000000 0.43632201155230 0.37500000000000 140.908 > 25 26 Pr 0.62500000000000 0.43632201155230 0.37500000000000 140.908 > 25 27 Pr 0.12500000000000 0.93632201155230 0.37500000000000 140.908 > 25 28 Pr 0.62500000000000 0.93632201155230 0.37500000000000 140.908 > 25 29 Pr 0.18632201155230 0.12500000000000 0.12500000000000 140.908 > 29 30 Pr 0.68632201155230 0.12500000000000 0.12500000000000 140.908 > 29 31 Pr 0.18632201155230 0.62500000000000 0.12500000000000 140.908 > 29 32 Pr 0.68632201155230 0.62500000000000 0.12500000000000 140.908 > 29 33 Pr 0.37500000000000 0.06367798844770 0.37500000000000 140.908 > 17 34 Pr 0.87500000000000 0.06367798844770 0.37500000000000 140.908 > 17 35 Pr 0.37500000000000 0.56367798844770 0.37500000000000 140.908 > 17 36 Pr 0.87500000000000 0.56367798844770 0.37500000000000 140.908 > 17 37 Pr 0.31367798844770 0.37500000000000 0.12500000000000 140.908 > 21 38 Pr 0.81367798844770 0.37500000000000 0.12500000000000 140.908 > 21 39 Pr 0.31367798844770 0.87500000000000 0.12500000000000 140.908 > 21 40 Pr 0.81367798844770 0.87500000000000 0.12500000000000 140.908 > 21 41 Pr 0.37500000000000 0.18632201155230 0.87500000000000 140.908 > 25 42 Pr 0.87500000000000 0.18632201155230 0.87500000000000 140.908 > 25 43 Pr 0.37500000000000 0.68632201155230 0.87500000000000 140.908 > 25 44 Pr 0.87500000000000 0.68632201155230 0.87500000000000 140.908 > 25 45 Pr 0.43632201155230 0.37500000000000 0.62500000000000 140.908 > 29 46 Pr 0.93632201155230 0.37500000000000 0.62500000000000 140.908 > 29 47 Pr 0.43632201155230 0.87500000000000 0.62500000000000 140.908 > 29 48 Pr 0.93632201155230 0.87500000000000 0.62500000000000 140.908 > 29 49 S 0.41126265509186 0.21254638499838 0.54848240772515 32.065 > 49 50 S 0.91126265509186 0.21254638499838 0.54848240772515 32.065 > 49 51 S 0.41126265509186 0.71254638499838 0.54848240772515 32.065 > 49 52 S 0.91126265509186 0.71254638499838 0.54848240772515 32.065 > 49 53 S 0.21254638499838 0.16126265509186 0.79848240772515 32.065 > 53 54 S 0.71254638499838 0.16126265509186 0.79848240772515 32.065 > 53 55 S 0.21254638499838 0.66126265509186 0.79848240772515 32.065 > 53 56 S 0.71254638499838 0.66126265509186 0.79848240772515 32.065 > 53 57 S 0.03745361500162 0.16126265509186 0.95151759227485 32.065 > 57 58 S 0.53745361500162 0.16126265509186 0.95151759227485 32.065 > 57 59 S 0.03745361500162 0.66126265509186 0.95151759227485 32.065 > 57 60 S 0.53745361500162 0.66126265509186 0.95151759227485 32.065 > 57 61 S 0.33873734490814 0.03745361500162 0.04848240772515 32.065 > 61 62 S 0.83873734490814 0.03745361500162 0.04848240772515 32.065 > 61 63 S 0.33873734490814 0.53745361500162 0.04848240772515 32.065 > 61 64 S 0.83873734490814 0.53745361500162 0.04848240772515 32.065 > 61 65 S 0.08873734490814 0.46254638499838 0.70151759227485 32.065 > 65 66 S 0.58873734490814 0.46254638499838 0.70151759227485 32.065 > 65 67 S 0.08873734490814 0.96254638499838 0.70151759227485 32.065 > 65 68 S 0.58873734490814 0.96254638499838 0.70151759227485 32.065 > 65 69 S 0.21254638499838 0.08873734490814 0.45151759227485 32.065 > 69 70 S 0.71254638499838 0.08873734490814 0.45151759227485 32.065 > 69 71 S 0.21254638499838 0.58873734490814 0.45151759227485 32.065 > 69 72 S 0.71254638499838 0.58873734490814 0.45151759227485 32.065 > 69 73 S 0.16126265509186 0.28745361500162 0.20151759227485 32.065 > 73 74 S 0.66126265509186 0.28745361500162 0.20151759227485 32.065 > 73 75 S 0.16126265509186 0.78745361500162 0.20151759227485 32.065 > 73 76 S 0.66126265509186 0.78745361500162 0.20151759227485 32.065 > 73 77 S 0.03745361500162 0.08873734490814 0.29848240772515 32.065 > 77 78 S 0.53745361500162 0.08873734490814 0.29848240772515 32.065 > 77 79 S 0.03745361500162 0.58873734490814 0.29848240772515 32.065 > 77 80 S 0.53745361500162 0.58873734490814 0.29848240772515 32.065 > 77 81 S 0.16126265509186 0.46254638499838 0.04848240772515 32.065 > 49 82 S 0.66126265509186 0.46254638499838 0.04848240772515 32.065 > 49 83 S 0.16126265509186 0.96254638499838 0.04848240772515 32.065 > 49 84 S 0.66126265509186 0.96254638499838 0.04848240772515 32.065 > 49 85 S 0.46254638499838 0.41126265509186 0.29848240772515 32.065 > 53 86 S 0.96254638499838 0.41126265509186 0.29848240772515 32.065 > 53 87 S 0.46254638499838 0.91126265509186 0.29848240772515 32.065 > 53 88 S 0.96254638499838 0.91126265509186 0.29848240772515 32.065 > 53 89 S 0.28745361500162 0.41126265509186 0.45151759227485 32.065 > 57 90 S 0.78745361500162 0.41126265509186 0.45151759227485 32.065 > 57 91 S 0.28745361500162 0.91126265509186 0.45151759227485 32.065 > 57 92 S 0.78745361500162 0.91126265509186 0.45151759227485 32.065 > 57 93 S 0.08873734490814 0.28745361500162 0.54848240772515 32.065 > 61 94 S 0.58873734490814 0.28745361500162 0.54848240772515 32.065 > 61 95 S 0.08873734490814 0.78745361500162 0.54848240772515 32.065 > 61 96 S 0.58873734490814 0.78745361500162 0.54848240772515 32.065 > 61 97 S 0.33873734490814 0.21254638499838 0.20151759227485 32.065 > 65 98 S 0.83873734490814 0.21254638499838 0.20151759227485 32.065 > 65 99 S 0.33873734490814 0.71254638499838 0.20151759227485 32.065 > 65 100 S 0.83873734490814 0.71254638499838 0.20151759227485 32.065 > 65 101 S 0.46254638499838 0.33873734490814 0.95151759227485 32.065 > 69 102 S 0.96254638499838 0.33873734490814 0.95151759227485 32.065 > 69 103 S 0.46254638499838 0.83873734490814 0.95151759227485 32.065 > 69 104 S 0.96254638499838 0.83873734490814 0.95151759227485 32.065 > 69 105 S 0.41126265509186 0.03745361500162 0.70151759227485 32.065 > 73 106 S 0.91126265509186 0.03745361500162 0.70151759227485 32.065 > 73 107 S 0.41126265509186 0.53745361500162 0.70151759227485 32.065 > 73 108 S 0.91126265509186 0.53745361500162 0.70151759227485 32.065 > 73 109 S 0.28745361500162 0.33873734490814 0.79848240772515 32.065 > 77 110 S 0.78745361500162 0.33873734490814 0.79848240772515 32.065 > 77 111 S 0.28745361500162 0.83873734490814 0.79848240772515 32.065 > 77 112 S 0.78745361500162 0.83873734490814 0.79848240772515 32.065 > 77----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 8.3574366 0.0000000 0.0000000 0.0000000 8.3574366 0.0000000 0.0000000 0.0000000 8.4285270-------------------------- Born effective charges -------------------------- 1 Yb 2.4865488 -0.0626257 0.0000000 0.0626257 2.4865488 0.0000000 0.0000000 0.0000000 2.7900509 2 Yb 2.4865488 0.0626257 0.0000000 -0.0626257 2.4865488 0.0000000 0.0000000 0.0000000 2.7900509 3 Pr 4.2616770 -0.0000000 0.1871098 -0.0000000 3.9038379 0.0000000 0.1168899 0.0000000 3.8237641 4 Pr 3.9038379 -0.0000000 0.0000000 -0.0000000 4.2616770 0.1871098 0.0000000 0.1168899 3.8237641 5 Pr 4.2616770 -0.0000000 -0.1871098 -0.0000000 3.9038379 0.0000000 -0.1168899 0.0000000 3.8237641 6 Pr 3.9038379 -0.0000000 0.0000000 -0.0000000 4.2616770 -0.1871098 0.0000000 -0.1168899 3.8237641 7 S -2.3420575 0.1576116 0.1533830 0.1075375 -2.9839743 -0.2605071 0.0458087 -0.4045696 -2.6093948 8 S -2.9839743 0.1075375 -0.2605071 0.1576116 -2.3420575 0.1533830 -0.4045696 0.0458087 -2.6093948 9 S -2.9839743 -0.1075375 -0.2605071 -0.1576116 -2.3420575 -0.1533830 -0.4045696 -0.0458087 -2.6093948 10 S -2.3420575 0.1576116 -0.1533830 0.1075375 -2.9839743 0.2605071 -0.0458087 0.4045696 -2.6093948 11 S -2.3420575 -0.1576116 0.1533830 -0.1075375 -2.9839743 0.2605071 0.0458087 0.4045696 -2.6093948 12 S -2.9839743 -0.1075375 0.2605071 -0.1576116 -2.3420575 0.1533830 0.4045696 0.0458087 -2.6093948 13 S -2.3420575 -0.1576116 -0.1533830 -0.1075375 -2.9839743 -0.2605071 -0.0458087 -0.4045696 -2.6093948 14 S -2.9839743 0.1075375 0.2605071 0.1576116 -2.3420575 -0.1533830 0.4045696 -0.0458087 -2.6093948----------------------------------------------------------------------------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 (yzy) 0.00000000 (yzy) 0.00000000 (yyz)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000001 (xy) 0.00000001 (xy) 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 21:39:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 21:39:29]-------------------------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 -4.218194949999999 4.218194949999999 4.236103300000000 b 4.218194949999999 -4.218194949999999 4.236103300000000 c 4.218194949999999 4.218194949999999 -4.236103300000000Atomic positions (fractional): 1 Yb 0.75000000000000 0.25000000000000 0.50000000000000 173.054 2 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 3 Pr 0.50235597689541 0.12500000000000 0.87735597689541 140.908 4 Pr 0.87500000000000 0.75235597689541 0.37735597689541 140.908 5 Pr 0.24764402310459 0.62500000000000 0.12264402310459 140.908 6 Pr 0.37500000000000 0.49764402310459 0.62264402310459 140.908 7 S 0.97357517772191 0.37100771790888 0.24761808018048 32.065 8 S 0.12100771790888 0.22357517772191 0.74761808018048 32.065 9 S 0.27404290245857 0.02642482227809 0.39743254018697 32.065 10 S 0.12338963772840 0.72595709754143 0.75238191981952 32.065 11 S 0.62661036227160 0.87899228209112 0.10256745981303 32.065 12 S 0.62899228209112 0.87661036227160 0.60256745981303 32.065 13 S 0.77642482227809 0.52404290245857 0.89743254018697 32.065 14 S 0.47595709754143 0.37338963772840 0.25238191981952 32.065-------------------------------- supercell ---------------------------------Lattice vectors: a 16.872779799999996 0.000000000000000 0.000000000000000 b 0.000000000000000 16.872779799999996 0.000000000000000 c 0.000000000000000 0.000000000000000 8.472206600000000Atomic positions (fractional): 1 Yb 0.25000000000000 0.00000000000000 0.75000000000000 173.054 > 1 2 Yb 0.75000000000000 0.00000000000000 0.75000000000000 173.054 > 1 3 Yb 0.25000000000000 0.50000000000000 0.75000000000000 173.054 > 1 4 Yb 0.75000000000000 0.50000000000000 0.75000000000000 173.054 > 1 5 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 > 5 6 Yb 0.50000000000000 0.00000000000000 0.00000000000000 173.054 > 5 7 Yb 0.00000000000000 0.50000000000000 0.00000000000000 173.054 > 5 8 Yb 0.50000000000000 0.50000000000000 0.00000000000000 173.054 > 5 9 Yb 0.00000000000000 0.25000000000000 0.25000000000000 173.054 > 1 10 Yb 0.50000000000000 0.25000000000000 0.25000000000000 173.054 > 1 11 Yb 0.00000000000000 0.75000000000000 0.25000000000000 173.054 > 1 12 Yb 0.50000000000000 0.75000000000000 0.25000000000000 173.054 > 1 13 Yb 0.25000000000000 0.25000000000000 0.50000000000000 173.054 > 5 14 Yb 0.75000000000000 0.25000000000000 0.50000000000000 173.054 > 5 15 Yb 0.25000000000000 0.75000000000000 0.50000000000000 173.054 > 5 16 Yb 0.75000000000000 0.75000000000000 0.50000000000000 173.054 > 5 17 Pr 0.12500000000000 0.31367798844770 0.87500000000000 140.908 > 17 18 Pr 0.62500000000000 0.31367798844770 0.87500000000000 140.908 > 17 19 Pr 0.12500000000000 0.81367798844770 0.87500000000000 140.908 > 17 20 Pr 0.62500000000000 0.81367798844770 0.87500000000000 140.908 > 17 21 Pr 0.06367798844770 0.12500000000000 0.62500000000000 140.908 > 21 22 Pr 0.56367798844770 0.12500000000000 0.62500000000000 140.908 > 21 23 Pr 0.06367798844770 0.62500000000000 0.62500000000000 140.908 > 21 24 Pr 0.56367798844770 0.62500000000000 0.62500000000000 140.908 > 21 25 Pr 0.12500000000000 0.43632201155230 0.37500000000000 140.908 > 25 26 Pr 0.62500000000000 0.43632201155230 0.37500000000000 140.908 > 25 27 Pr 0.12500000000000 0.93632201155230 0.37500000000000 140.908 > 25 28 Pr 0.62500000000000 0.93632201155230 0.37500000000000 140.908 > 25 29 Pr 0.18632201155230 0.12500000000000 0.12500000000000 140.908 > 29 30 Pr 0.68632201155230 0.12500000000000 0.12500000000000 140.908 > 29 31 Pr 0.18632201155230 0.62500000000000 0.12500000000000 140.908 > 29 32 Pr 0.68632201155230 0.62500000000000 0.12500000000000 140.908 > 29 33 Pr 0.37500000000000 0.06367798844770 0.37500000000000 140.908 > 17 34 Pr 0.87500000000000 0.06367798844770 0.37500000000000 140.908 > 17 35 Pr 0.37500000000000 0.56367798844770 0.37500000000000 140.908 > 17 36 Pr 0.87500000000000 0.56367798844770 0.37500000000000 140.908 > 17 37 Pr 0.31367798844770 0.37500000000000 0.12500000000000 140.908 > 21 38 Pr 0.81367798844770 0.37500000000000 0.12500000000000 140.908 > 21 39 Pr 0.31367798844770 0.87500000000000 0.12500000000000 140.908 > 21 40 Pr 0.81367798844770 0.87500000000000 0.12500000000000 140.908 > 21 41 Pr 0.37500000000000 0.18632201155230 0.87500000000000 140.908 > 25 42 Pr 0.87500000000000 0.18632201155230 0.87500000000000 140.908 > 25 43 Pr 0.37500000000000 0.68632201155230 0.87500000000000 140.908 > 25 44 Pr 0.87500000000000 0.68632201155230 0.87500000000000 140.908 > 25 45 Pr 0.43632201155230 0.37500000000000 0.62500000000000 140.908 > 29 46 Pr 0.93632201155230 0.37500000000000 0.62500000000000 140.908 > 29 47 Pr 0.43632201155230 0.87500000000000 0.62500000000000 140.908 > 29 48 Pr 0.93632201155230 0.87500000000000 0.62500000000000 140.908 > 29 49 S 0.41126265509186 0.21254638499838 0.54848240772515 32.065 > 49 50 S 0.91126265509186 0.21254638499838 0.54848240772515 32.065 > 49 51 S 0.41126265509186 0.71254638499838 0.54848240772515 32.065 > 49 52 S 0.91126265509186 0.71254638499838 0.54848240772515 32.065 > 49 53 S 0.21254638499838 0.16126265509186 0.79848240772515 32.065 > 53 54 S 0.71254638499838 0.16126265509186 0.79848240772515 32.065 > 53 55 S 0.21254638499838 0.66126265509186 0.79848240772515 32.065 > 53 56 S 0.71254638499838 0.66126265509186 0.79848240772515 32.065 > 53 57 S 0.03745361500162 0.16126265509186 0.95151759227485 32.065 > 57 58 S 0.53745361500162 0.16126265509186 0.95151759227485 32.065 > 57 59 S 0.03745361500162 0.66126265509186 0.95151759227485 32.065 > 57 60 S 0.53745361500162 0.66126265509186 0.95151759227485 32.065 > 57 61 S 0.33873734490814 0.03745361500162 0.04848240772515 32.065 > 61 62 S 0.83873734490814 0.03745361500162 0.04848240772515 32.065 > 61 63 S 0.33873734490814 0.53745361500162 0.04848240772515 32.065 > 61 64 S 0.83873734490814 0.53745361500162 0.04848240772515 32.065 > 61 65 S 0.08873734490814 0.46254638499838 0.70151759227485 32.065 > 65 66 S 0.58873734490814 0.46254638499838 0.70151759227485 32.065 > 65 67 S 0.08873734490814 0.96254638499838 0.70151759227485 32.065 > 65 68 S 0.58873734490814 0.96254638499838 0.70151759227485 32.065 > 65 69 S 0.21254638499838 0.08873734490814 0.45151759227485 32.065 > 69 70 S 0.71254638499838 0.08873734490814 0.45151759227485 32.065 > 69 71 S 0.21254638499838 0.58873734490814 0.45151759227485 32.065 > 69 72 S 0.71254638499838 0.58873734490814 0.45151759227485 32.065 > 69 73 S 0.16126265509186 0.28745361500162 0.20151759227485 32.065 > 73 74 S 0.66126265509186 0.28745361500162 0.20151759227485 32.065 > 73 75 S 0.16126265509186 0.78745361500162 0.20151759227485 32.065 > 73 76 S 0.66126265509186 0.78745361500162 0.20151759227485 32.065 > 73 77 S 0.03745361500162 0.08873734490814 0.29848240772515 32.065 > 77 78 S 0.53745361500162 0.08873734490814 0.29848240772515 32.065 > 77 79 S 0.03745361500162 0.58873734490814 0.29848240772515 32.065 > 77 80 S 0.53745361500162 0.58873734490814 0.29848240772515 32.065 > 77 81 S 0.16126265509186 0.46254638499838 0.04848240772515 32.065 > 49 82 S 0.66126265509186 0.46254638499838 0.04848240772515 32.065 > 49 83 S 0.16126265509186 0.96254638499838 0.04848240772515 32.065 > 49 84 S 0.66126265509186 0.96254638499838 0.04848240772515 32.065 > 49 85 S 0.46254638499838 0.41126265509186 0.29848240772515 32.065 > 53 86 S 0.96254638499838 0.41126265509186 0.29848240772515 32.065 > 53 87 S 0.46254638499838 0.91126265509186 0.29848240772515 32.065 > 53 88 S 0.96254638499838 0.91126265509186 0.29848240772515 32.065 > 53 89 S 0.28745361500162 0.41126265509186 0.45151759227485 32.065 > 57 90 S 0.78745361500162 0.41126265509186 0.45151759227485 32.065 > 57 91 S 0.28745361500162 0.91126265509186 0.45151759227485 32.065 > 57 92 S 0.78745361500162 0.91126265509186 0.45151759227485 32.065 > 57 93 S 0.08873734490814 0.28745361500162 0.54848240772515 32.065 > 61 94 S 0.58873734490814 0.28745361500162 0.54848240772515 32.065 > 61 95 S 0.08873734490814 0.78745361500162 0.54848240772515 32.065 > 61 96 S 0.58873734490814 0.78745361500162 0.54848240772515 32.065 > 61 97 S 0.33873734490814 0.21254638499838 0.20151759227485 32.065 > 65 98 S 0.83873734490814 0.21254638499838 0.20151759227485 32.065 > 65 99 S 0.33873734490814 0.71254638499838 0.20151759227485 32.065 > 65 100 S 0.83873734490814 0.71254638499838 0.20151759227485 32.065 > 65 101 S 0.46254638499838 0.33873734490814 0.95151759227485 32.065 > 69 102 S 0.96254638499838 0.33873734490814 0.95151759227485 32.065 > 69 103 S 0.46254638499838 0.83873734490814 0.95151759227485 32.065 > 69 104 S 0.96254638499838 0.83873734490814 0.95151759227485 32.065 > 69 105 S 0.41126265509186 0.03745361500162 0.70151759227485 32.065 > 73 106 S 0.91126265509186 0.03745361500162 0.70151759227485 32.065 > 73 107 S 0.41126265509186 0.53745361500162 0.70151759227485 32.065 > 73 108 S 0.91126265509186 0.53745361500162 0.70151759227485 32.065 > 73 109 S 0.28745361500162 0.33873734490814 0.79848240772515 32.065 > 77 110 S 0.78745361500162 0.33873734490814 0.79848240772515 32.065 > 77 111 S 0.28745361500162 0.83873734490814 0.79848240772515 32.065 > 77 112 S 0.78745361500162 0.83873734490814 0.79848240772515 32.065 > 77----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 8.3574366 0.0000000 0.0000000 0.0000000 8.3574366 0.0000000 0.0000000 0.0000000 8.4285270-------------------------- Born effective charges -------------------------- 1 Yb 2.4865488 -0.0626257 0.0000000 0.0626257 2.4865488 0.0000000 0.0000000 0.0000000 2.7900509 2 Yb 2.4865488 0.0626257 0.0000000 -0.0626257 2.4865488 0.0000000 0.0000000 0.0000000 2.7900509 3 Pr 4.2616770 -0.0000000 0.1871098 -0.0000000 3.9038379 0.0000000 0.1168899 0.0000000 3.8237641 4 Pr 3.9038379 -0.0000000 0.0000000 -0.0000000 4.2616770 0.1871098 0.0000000 0.1168899 3.8237641 5 Pr 4.2616770 -0.0000000 -0.1871098 -0.0000000 3.9038379 0.0000000 -0.1168899 0.0000000 3.8237641 6 Pr 3.9038379 -0.0000000 0.0000000 -0.0000000 4.2616770 -0.1871098 0.0000000 -0.1168899 3.8237641 7 S -2.3420575 0.1576116 0.1533830 0.1075375 -2.9839743 -0.2605071 0.0458087 -0.4045696 -2.6093948 8 S -2.9839743 0.1075375 -0.2605071 0.1576116 -2.3420575 0.1533830 -0.4045696 0.0458087 -2.6093948 9 S -2.9839743 -0.1075375 -0.2605071 -0.1576116 -2.3420575 -0.1533830 -0.4045696 -0.0458087 -2.6093948 10 S -2.3420575 0.1576116 -0.1533830 0.1075375 -2.9839743 0.2605071 -0.0458087 0.4045696 -2.6093948 11 S -2.3420575 -0.1576116 0.1533830 -0.1075375 -2.9839743 0.2605071 0.0458087 0.4045696 -2.6093948 12 S -2.9839743 -0.1075375 0.2605071 -0.1576116 -2.3420575 0.1533830 0.4045696 0.0458087 -2.6093948 13 S -2.3420575 -0.1576116 -0.1533830 -0.1075375 -2.9839743 -0.2605071 -0.0458087 -0.4045696 -2.6093948 14 S -2.9839743 0.1075375 0.2605071 0.1576116 -2.3420575 -0.1533830 0.4045696 -0.0458087 -2.6093948----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000000 (yzy) 0.00000000 (yzy) 0.00000000 (yyz)Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- 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: 0.62, Number of G-points: 321, Lambda: 0.19Running 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: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 1.922 ( 0.000 0.000 0.000) 0.000 2.256 ( -0.000 0.000 0.000) 0.000 2.402 ( 0.000 0.000 0.000) 0.000 2.402 ( -0.000 -0.000 0.000) 0.000 2.736 ( -0.000 0.000 0.000) 0.000 2.736 ( 0.000 0.000 0.000) 0.000 2.854 ( 0.000 0.000 0.000) 0.000 3.065 ( -0.000 0.000 0.000) 0.000 3.564 ( 0.000 0.000 0.000) 0.000 3.564 ( 0.000 0.000 0.000) 0.000 3.601 ( 0.000 0.000 0.000) 0.000 3.724 ( 0.000 0.000 0.000) 0.000 4.020 ( 0.000 0.000 0.000) 0.000 4.262 ( 0.000 0.000 0.000) 0.000 4.262 ( 0.000 0.000 0.000) 0.000 5.262 ( 0.000 0.000 0.000) 0.000 5.262 ( -0.000 -0.000 0.000) 0.000 5.576 ( -0.000 -0.000 0.000) 0.000 5.660 ( 0.000 0.000 0.000) 0.000 5.759 ( 0.000 0.000 0.000) 0.000 5.759 ( -0.000 -0.000 0.000) 0.000 5.810 ( 0.000 0.000 0.000) 0.000 6.052 ( 0.000 -0.000 0.000) 0.000 6.052 ( 0.000 0.000 0.000) 0.000 6.134 ( 0.000 0.000 0.000) 0.000 6.734 ( 0.000 0.000 0.000) 0.000 6.734 ( 0.000 0.000 0.000) 0.000 7.003 ( 0.000 0.000 0.000) 0.000 7.271 ( 0.000 0.000 0.000) 0.000 7.305 ( 0.000 0.000 0.000) 0.000 7.385 ( 0.000 0.000 0.000) 0.000 7.385 ( -0.000 0.000 0.000) 0.000 7.813 ( 0.000 0.000 0.000) 0.000 8.100 ( 0.000 0.000 0.000) 0.000 8.299 ( 0.000 0.000 0.000) 0.000 8.499 ( 0.000 0.000 0.000) 0.000 8.887 ( 0.000 0.000 0.000) 0.000 8.887 ( 0.000 0.000 0.000) 0.000 9.034 ( 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: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.519 ( 0.000 17.351 17.396) 24.570 0.540 ( 0.000 17.735 17.705) 25.060 0.973 ( 0.000 34.990 28.200) 44.939 1.893 ( -0.000 0.044 -3.725) 3.726 2.313 ( 0.000 -1.748 3.535) 3.943 2.400 ( 0.000 -0.385 -0.001) 0.385 2.407 ( -0.000 0.460 -0.069) 0.465 2.732 ( 0.000 -1.294 0.712) 1.477 2.747 ( 0.000 0.390 0.593) 0.710 2.856 ( 0.000 0.581 0.082) 0.587 3.074 ( 0.000 -3.253 3.244) 4.594 3.359 ( -0.000 -11.872 -1.848) 12.015 3.465 ( 0.000 -10.000 0.107) 10.000 3.710 ( -0.000 7.708 -7.583) 10.813 3.861 ( 0.000 1.651 4.325) 4.629 4.002 ( 0.000 -5.844 7.210) 9.281 4.247 ( -0.000 -3.041 -1.301) 3.307 4.331 ( 0.000 6.700 0.277) 6.706 5.271 ( 0.000 0.492 0.263) 0.558 5.359 ( -0.000 7.178 -4.745) 8.605 5.563 ( 0.000 -3.694 1.306) 3.918 5.694 ( 0.000 0.129 1.413) 1.419 5.756 ( -0.000 0.573 -0.456) 0.732 5.806 ( -0.000 2.175 -2.561) 3.360 5.839 ( -0.000 5.774 -7.707) 9.630 5.985 ( -0.000 -0.215 -6.812) 6.816 6.048 ( -0.000 7.010 -8.237) 10.816 6.641 ( 0.000 -8.741 7.667) 11.627 6.753 ( 0.000 -1.209 2.955) 3.192 7.020 ( -0.000 8.384 -0.559) 8.403 7.174 ( -0.000 -2.381 -5.382) 5.885 7.330 ( 0.000 -1.863 3.804) 4.236 7.405 ( 0.000 0.060 6.186) 6.187 7.493 ( 0.000 7.512 4.495) 8.755 7.791 ( -0.000 -1.115 -1.533) 1.895 8.114 ( 0.000 -1.400 3.009) 3.319 8.208 ( -0.000 0.264 -9.915) 9.919 8.471 ( 0.000 -5.038 2.521) 5.634 8.608 ( 0.000 -5.719 10.974) 12.375 8.857 ( -0.000 -2.687 -1.382) 3.021 9.016 ( -0.000 0.200 -2.161) 2.170 9.102 ( -0.000 7.981 -9.741) 12.592======================= Grid point 2 (3/59) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.014 ( 0.000 15.475 16.098) 22.330 1.037 ( 0.000 15.736 15.839) 22.327 1.785 ( 0.000 14.675 10.915) 18.289 1.850 ( 0.000 12.716 3.040) 13.075 2.358 ( 0.000 0.923 2.192) 2.378 2.378 ( -0.000 -1.640 -1.816) 2.447 2.420 ( 0.000 1.998 1.498) 2.497 2.711 ( 0.000 -3.566 0.613) 3.618 2.771 ( 0.000 0.375 2.894) 2.918 2.894 ( 0.000 1.334 3.072) 3.349 3.009 ( -0.000 -5.167 -1.028) 5.269 3.251 ( 0.000 -4.943 3.430) 6.017 3.323 ( 0.000 -9.400 1.135) 9.468 3.608 ( -0.000 -3.456 -7.737) 8.474 3.899 ( -0.000 -0.407 -1.080) 1.155 4.062 ( 0.000 -0.080 3.924) 3.924 4.179 ( 0.000 -4.230 0.347) 4.244 4.421 ( -0.000 4.832 -0.394) 4.848 5.272 ( -0.000 -0.207 -0.470) 0.514 5.393 ( -0.000 4.756 -3.583) 5.954 5.520 ( -0.000 -3.042 -1.069) 3.224 5.639 ( -0.000 -2.586 -3.301) 4.193 5.722 ( -0.000 2.388 -10.204) 10.480 5.776 ( -0.000 1.368 -0.121) 1.373 5.883 ( -0.000 2.659 -4.666) 5.370 5.945 ( 0.000 4.289 5.853) 7.256 6.073 ( -0.000 8.121 -3.970) 9.040 6.610 ( 0.000 -6.715 3.754) 7.693 6.762 ( 0.000 -2.399 1.592) 2.879 7.052 ( -0.000 -2.948 -5.562) 6.295 7.162 ( 0.000 8.375 1.362) 8.485 7.371 ( 0.000 -1.302 4.851) 5.023 7.509 ( 0.000 2.634 4.516) 5.228 7.687 ( 0.000 3.452 4.434) 5.619 7.768 ( -0.000 5.916 -0.473) 5.935 8.059 ( -0.000 0.391 -8.444) 8.453 8.148 ( 0.000 -2.239 3.650) 4.282 8.422 ( -0.000 -3.534 -0.514) 3.571 8.664 ( 0.000 -5.176 7.370) 9.005 8.773 ( -0.000 -4.549 -2.266) 5.082 8.985 ( -0.000 -0.641 -1.692) 1.810 9.056 ( -0.000 1.595 -5.995) 6.203======================= Grid point 3 (4/59) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.412 ( 0.000 9.128 12.139) 15.188 1.481 ( 0.000 14.080 13.613) 19.584 1.751 ( -0.000 1.204 -5.311) 5.445 2.183 ( -0.000 -0.756 -2.620) 2.727 2.300 ( -0.000 4.766 -2.968) 5.615 2.366 ( 0.000 -2.043 1.401) 2.477 2.550 ( 0.000 4.124 3.322) 5.296 2.639 ( -0.000 -4.852 -0.841) 4.925 2.866 ( 0.000 3.072 3.202) 4.437 2.896 ( 0.000 -0.789 3.819) 3.899 3.128 ( 0.000 1.571 7.802) 7.958 3.217 ( 0.000 -0.097 4.861) 4.862 3.281 ( 0.000 0.789 3.690) 3.774 3.426 ( -0.000 -5.982 -5.969) 8.450 3.853 ( -0.000 -1.733 -1.211) 2.114 3.993 ( -0.000 -6.204 -7.916) 10.057 4.186 ( 0.000 -0.741 4.210) 4.275 4.455 ( -0.000 2.258 -1.848) 2.917 5.255 ( -0.000 -0.499 -0.751) 0.901 5.374 ( -0.000 -0.587 -3.164) 3.218 5.438 ( -0.000 0.129 -4.802) 4.804 5.595 ( 0.000 -2.201 0.924) 2.387 5.638 ( -0.000 3.570 -5.937) 6.928 5.790 ( -0.000 0.703 -0.129) 0.715 5.839 ( -0.000 0.346 -2.713) 2.735 6.110 ( 0.000 3.588 2.332) 4.279 6.197 ( 0.000 9.571 5.239) 10.911 6.559 ( 0.000 -5.165 1.129) 5.287 6.740 ( 0.000 -2.199 0.942) 2.392 6.905 ( -0.000 -3.766 -7.176) 8.104 7.288 ( 0.000 4.571 1.634) 4.855 7.438 ( 0.000 -0.320 6.003) 6.011 7.588 ( -0.000 2.538 -0.460) 2.579 7.673 ( -0.000 -0.946 -1.340) 1.640 7.928 ( -0.000 4.709 -1.116) 4.839 8.043 ( 0.000 8.213 2.215) 8.507 8.154 ( 0.000 -1.797 1.529) 2.360 8.359 ( -0.000 -3.775 -0.547) 3.814 8.656 ( 0.000 -5.816 1.416) 5.986 8.689 ( 0.000 -3.248 0.620) 3.307 8.947 ( -0.000 -0.960 -1.530) 1.806 8.988 ( -0.000 -0.300 -3.754) 3.766======================= Grid point 4 (5/59) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.621 ( 0.000 0.000 0.000) 0.000 1.645 ( -0.000 -0.000 -0.000) 0.000 1.824 ( 0.000 0.000 0.000) 0.000 2.000 ( 0.000 -0.000 0.000) 0.000 2.328 ( 0.000 -0.000 0.000) 0.000 2.392 ( 0.000 0.000 0.000) 0.000 2.559 ( 0.000 -0.000 0.000) 0.000 2.613 ( 0.000 0.000 0.000) 0.000 2.879 ( 0.000 0.000 0.000) 0.000 3.045 ( 0.000 0.000 0.000) 0.000 3.055 ( -0.000 -0.000 -0.000) 0.000 3.230 ( 0.000 0.000 0.000) 0.000 3.318 ( 0.000 0.000 0.000) 0.000 3.599 ( -0.000 -0.000 -0.000) 0.000 3.723 ( 0.000 0.000 0.000) 0.000 3.834 ( 0.000 0.000 0.000) 0.000 4.217 ( 0.000 0.000 0.000) 0.000 4.453 ( 0.000 0.000 0.000) 0.000 5.245 ( -0.000 0.000 -0.000) 0.000 5.332 ( 0.000 0.000 0.000) 0.000 5.407 ( 0.000 0.000 0.000) 0.000 5.582 ( 0.000 0.000 0.000) 0.000 5.631 ( 0.000 -0.000 0.000) 0.000 5.794 ( 0.000 0.000 0.000) 0.000 5.821 ( 0.000 0.000 0.000) 0.000 6.150 ( 0.000 0.000 0.000) 0.000 6.369 ( 0.000 -0.000 0.000) 0.000 6.497 ( 0.000 0.000 0.000) 0.000 6.747 ( -0.000 0.000 -0.000) 0.000 6.784 ( 0.000 0.000 0.000) 0.000 7.334 ( 0.000 0.000 0.000) 0.000 7.507 ( -0.000 0.000 -0.000) 0.000 7.572 ( 0.000 0.000 0.000) 0.000 7.663 ( 0.000 0.000 0.000) 0.000 7.951 ( 0.000 0.000 0.000) 0.000 8.098 ( 0.000 0.000 0.000) 0.000 8.255 ( 0.000 0.000 0.000) 0.000 8.272 ( 0.000 -0.000 0.000) 0.000 8.610 ( 0.000 0.000 0.000) 0.000 8.667 ( 0.000 0.000 0.000) 0.000 8.926 ( -0.000 0.000 -0.000) 0.000 8.956 ( 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: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.868 ( 8.725 8.725 18.799) 22.487 0.950 ( 12.899 12.899 17.336) 25.165 1.570 ( 16.531 16.531 27.993) 36.471 1.821 ( 0.182 0.182 -5.696) 5.701 2.350 ( 0.576 0.576 2.153) 2.303 2.400 ( -0.058 -0.058 -0.767) 0.771 2.400 ( 0.105 0.105 -0.042) 0.154 2.735 ( -1.465 -1.465 1.337) 2.466 2.775 ( 0.696 0.696 1.822) 2.071 2.873 ( 0.546 0.546 3.249) 3.339 3.071 ( -5.316 -5.316 -0.756) 7.555 3.295 ( -4.644 -4.644 2.111) 6.899 3.402 ( -5.721 -5.721 -1.717) 8.270 3.614 ( 1.256 1.256 -7.723) 7.924 3.898 ( -0.702 -0.702 0.576) 1.148 4.070 ( -2.603 -2.603 5.357) 6.500 4.233 ( -0.523 -0.523 -1.750) 1.900 4.361 ( 3.562 3.562 0.506) 5.063 5.304 ( 1.243 1.243 1.307) 2.190 5.316 ( 1.499 1.499 -2.623) 3.373 5.575 ( -1.643 -1.643 0.417) 2.361 5.632 ( -1.182 -1.182 -8.138) 8.308 5.708 ( 0.507 0.507 -6.606) 6.645 5.788 ( 0.645 0.645 -1.659) 1.893 5.835 ( 2.919 2.919 4.336) 5.987 5.933 ( 2.020 2.020 -4.220) 5.096 5.990 ( 4.742 4.742 -1.140) 6.803 6.689 ( -4.312 -4.312 3.527) 7.045 6.760 ( -2.805 -2.805 2.012) 4.448 7.080 ( -0.639 -0.639 -6.410) 6.474 7.085 ( 5.803 5.803 2.092) 8.469 7.395 ( -0.364 -0.364 4.127) 4.159 7.496 ( 0.581 0.581 6.703) 6.753 7.620 ( 4.718 4.718 5.909) 8.912 7.759 ( -0.330 -0.330 -1.928) 1.984 8.035 ( 2.719 2.719 -13.325) 13.869 8.165 ( -0.943 -0.943 4.254) 4.459 8.452 ( -2.122 -2.122 -1.037) 3.176 8.723 ( -4.266 -4.266 7.994) 10.014 8.784 ( -4.035 -4.035 -1.608) 5.929 9.010 ( 2.899 2.899 -5.799) 7.101 9.028 ( 0.499 0.499 -1.851) 1.981======================= Grid point 11 (7/59) =======================q-point: ( 0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.274 ( 3.493 9.788 16.309) 19.339 1.378 ( 9.647 11.567 15.431) 21.564 1.742 ( 0.454 0.667 -5.434) 5.494 2.080 ( 3.690 10.965 8.450) 14.327 2.332 ( 1.465 -2.645 -3.944) 4.970 2.380 ( -0.805 -0.083 -0.869) 1.187 2.485 ( 2.650 5.433 5.280) 8.026 2.717 ( -0.359 -4.173 1.025) 4.312 2.811 ( -2.235 -0.025 2.421) 3.295 2.949 ( 0.438 -2.933 -1.125) 3.171 3.042 ( 1.992 6.591 12.762) 14.501 3.251 ( -2.994 -5.631 -0.933) 6.446 3.299 ( -4.959 -4.339 -0.349) 6.599 3.512 ( 1.832 -2.746 -4.338) 5.451 3.850 ( -4.247 -3.033 -2.257) 5.686 4.074 ( 0.716 -3.137 -1.541) 3.568 4.193 ( 0.368 0.282 -1.662) 1.726 4.414 ( 0.329 2.524 -0.330) 2.567 5.280 ( 0.888 -1.251 -0.923) 1.790 5.353 ( -0.743 1.566 0.103) 1.736 5.473 ( 1.895 -2.572 -5.636) 6.479 5.555 ( -2.588 2.854 -5.684) 6.866 5.646 ( 0.152 -1.811 0.716) 1.954 5.780 ( 0.031 0.973 -0.818) 1.271 5.878 ( 4.808 -1.122 -0.203) 4.941 5.997 ( -3.061 6.200 2.265) 7.276 6.121 ( 4.791 6.761 6.293) 10.405 6.641 ( -0.540 -5.403 0.768) 5.484 6.744 ( -3.705 -2.001 0.640) 4.259 6.956 ( -0.340 -2.845 -7.261) 7.806 7.224 ( 3.900 6.903 3.093) 8.510 7.450 ( 0.739 -0.034 3.979) 4.048 7.564 ( 2.165 1.813 -1.103) 3.031 7.703 ( 1.118 0.357 -2.229) 2.519 7.824 ( 1.953 7.579 4.728) 9.144 7.951 ( 1.248 4.879 -3.973) 6.414 8.200 ( 0.037 -2.421 3.168) 3.987 8.391 ( -1.618 -2.572 -1.876) 3.571 8.697 ( -4.322 -4.637 -1.186) 6.449 8.739 ( -2.186 -4.629 3.178) 6.025 8.962 ( 1.151 0.124 -3.565) 3.748 8.996 ( -0.169 -0.480 -2.296) 2.352======================= Grid point 12 (8/59) =======================q-point: ( 0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.594 ( 1.347 4.456 10.933) 11.883 1.654 ( 1.280 0.583 -1.874) 2.343 1.765 ( 5.794 8.723 9.787) 14.333 2.107 ( 0.903 -6.975 -6.364) 9.484 2.275 ( 0.960 4.407 -2.531) 5.172 2.381 ( -0.874 1.029 0.648) 1.498 2.585 ( -0.034 -0.252 0.799) 0.839 2.650 ( 3.182 -3.313 0.218) 4.599 2.836 ( -3.711 1.084 -0.245) 3.874 2.989 ( 0.378 3.604 3.374) 4.951 3.108 ( -0.648 -3.127 -4.722) 5.701 3.209 ( -5.977 -2.834 -2.176) 6.964 3.390 ( 3.644 -5.139 -2.125) 6.648 3.489 ( 5.148 11.619 16.954) 21.188 3.784 ( -6.024 -0.748 -2.939) 6.744 3.894 ( 3.377 -10.113 -7.732) 13.170 4.192 ( -1.126 2.542 -2.954) 4.057 4.435 ( -1.160 0.763 0.656) 1.535 5.256 ( -0.315 -1.046 0.335) 1.143 5.345 ( 0.139 -1.557 0.280) 1.588 5.413 ( 1.464 -0.113 0.172) 1.479 5.542 ( -0.631 3.284 -2.626) 4.253 5.656 ( -0.500 -1.871 3.655) 4.137 5.789 ( -0.668 0.070 1.038) 1.237 5.862 ( 4.159 -1.304 0.695) 4.414 6.095 ( -3.208 3.352 1.051) 4.757 6.332 ( 2.979 5.637 7.223) 9.635 6.562 ( 1.084 -4.724 -1.763) 5.157 6.738 ( -2.378 -0.100 1.879) 3.032 6.793 ( -1.363 -3.448 -6.713) 7.669 7.346 ( 4.622 3.387 1.795) 6.005 7.495 ( 0.219 1.075 -2.188) 2.447 7.545 ( 1.016 3.330 -2.157) 4.095 7.686 ( 1.983 0.433 -0.363) 2.062 7.942 ( 2.346 3.289 1.359) 4.262 8.075 ( -0.809 7.443 2.513) 7.897 8.171 ( 1.790 -1.810 -0.902) 2.701 8.345 ( -1.294 -2.060 -0.482) 2.480 8.614 ( -4.108 -4.264 -0.606) 5.952 8.689 ( -2.185 -4.570 -0.261) 5.073 8.918 ( 1.341 0.977 -2.352) 2.878 8.967 ( -0.803 -1.050 0.326) 1.362======================= Grid point 13 (9/59) =======================q-point: (-0.50 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.541 ( 1.992 -6.102 -6.698) 9.277 1.701 ( 2.767 -6.375 -1.940) 7.216 1.809 ( 3.740 -6.680 -0.729) 7.690 2.110 ( 1.942 6.985 8.377) 11.078 2.310 ( -0.133 4.349 -1.500) 4.602 2.395 ( -0.780 -2.952 0.775) 3.150 2.551 ( -0.410 -0.081 -0.932) 1.022 2.644 ( 3.156 -0.406 0.416) 3.209 2.830 ( -3.184 0.336 -2.639) 4.149 2.959 ( -0.551 -1.482 -4.883) 5.133 3.100 ( 2.364 0.891 -2.229) 3.369 3.160 ( -4.028 1.851 -2.924) 5.310 3.335 ( 0.996 3.965 -0.054) 4.088 3.482 ( 2.607 -16.004 -10.189) 19.150 3.787 ( -5.360 1.805 -0.336) 5.666 3.905 ( 3.125 8.051 10.797) 13.827 4.171 ( 0.392 2.270 -4.222) 4.809 4.458 ( -2.280 -0.266 1.404) 2.691 5.262 ( 0.271 -0.316 1.740) 1.789 5.364 ( 0.734 0.214 3.394) 3.480 5.446 ( 0.302 -0.370 4.586) 4.611 5.563 ( 0.081 1.868 0.103) 1.873 5.686 ( -0.810 -2.834 5.146) 5.930 5.810 ( -0.262 -1.312 2.686) 3.001 5.867 ( 3.322 -0.536 2.370) 4.116 6.116 ( -3.411 -1.340 -0.740) 3.739 6.361 ( 3.053 -8.096 -2.314) 8.956 6.509 ( 2.165 3.183 -1.184) 4.027 6.700 ( -2.063 0.607 -2.637) 3.402 6.838 ( -1.727 3.966 6.768) 8.032 7.353 ( 3.502 -1.116 -2.562) 4.481 7.445 ( 2.239 1.302 -5.326) 5.922 7.584 ( -0.968 1.218 0.554) 1.652 7.709 ( 3.627 0.822 1.429) 3.984 7.966 ( 1.384 -0.961 -0.654) 1.808 8.082 ( -0.967 -1.276 -0.841) 1.809 8.246 ( 0.493 -9.053 -2.248) 9.341 8.259 ( 0.224 9.690 -1.691) 9.839 8.578 ( -4.110 0.369 0.282) 4.136 8.635 ( -2.498 0.273 -1.841) 3.115 8.931 ( 1.344 2.228 0.455) 2.641 8.986 ( -0.636 -0.151 3.761) 3.818======================= Grid point 14 (10/59) =======================q-point: (-0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.260 ( 3.913 -14.291 -10.016) 17.884 1.386 ( 10.824 -15.284 -10.392) 21.418 1.830 ( 0.732 -0.891 4.246) 4.400 2.176 ( 2.439 -12.126 -3.413) 12.831 2.344 ( -0.008 2.034 0.081) 2.036 2.378 ( 1.137 0.124 2.908) 3.125 2.490 ( 1.189 -5.285 -5.714) 7.874 2.657 ( 1.334 3.027 0.148) 3.311 2.776 ( -1.980 -1.407 -3.034) 3.887 2.879 ( 2.445 1.176 -3.913) 4.761 3.009 ( -1.478 -2.622 -4.916) 5.764 3.158 ( -1.653 6.046 -2.843) 6.882 3.218 ( -1.084 -2.440 -3.041) 4.047 3.483 ( -3.556 8.550 3.076) 9.757 3.847 ( -4.145 3.596 2.475) 6.020 4.057 ( -0.492 1.025 -0.154) 1.147 4.161 ( 4.519 2.712 -1.095) 5.383 4.457 ( -2.380 -1.688 0.158) 2.922 5.289 ( 1.790 0.071 1.668) 2.447 5.415 ( -1.076 -0.564 2.823) 3.073 5.518 ( 0.346 -0.737 4.313) 4.389 5.606 ( 0.747 1.334 3.698) 4.002 5.741 ( -1.150 -1.636 6.870) 7.155 5.822 ( 0.864 -2.391 2.937) 3.884 5.919 ( 1.704 -0.906 5.111) 5.464 6.023 ( -0.134 -5.017 -3.777) 6.281 6.220 ( 3.200 -8.881 2.519) 9.770 6.534 ( 1.449 4.670 -3.520) 6.025 6.696 ( -3.368 2.068 -1.826) 4.354 7.001 ( -0.267 4.054 5.788) 7.072 7.276 ( 1.834 -4.161 -2.204) 5.053 7.376 ( 2.018 -0.069 -4.077) 4.550 7.578 ( 2.359 -2.355 -1.875) 3.825 7.709 ( 3.791 0.170 -1.518) 4.087 7.924 ( -0.637 -10.001 -1.446) 10.125 8.019 ( -2.717 0.961 1.077) 3.077 8.123 ( 1.195 0.162 -3.462) 3.666 8.344 ( -0.302 7.309 -4.023) 8.348 8.600 ( -1.766 1.715 -1.387) 2.826 8.653 ( -5.577 4.521 0.007) 7.179 8.985 ( 2.349 2.239 2.032) 3.829 9.064 ( -0.493 0.144 6.136) 6.157======================= Grid point 15 (11/59) =======================q-point: (-0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.868 ( 8.790 -18.284 -8.790) 22.110 0.991 ( 17.209 -17.807 -8.936) 26.327 1.634 ( 13.556 -32.746 -13.710) 38.000 1.899 ( -0.092 -1.699 3.274) 3.690 2.316 ( 0.648 -1.276 -3.136) 3.447 2.398 ( 0.646 0.203 -0.118) 0.687 2.414 ( -0.171 -0.653 0.450) 0.811 2.697 ( -0.573 1.996 -0.479) 2.132 2.749 ( 0.656 2.000 -1.120) 2.384 2.868 ( -1.713 -1.807 0.120) 2.493 2.993 ( -1.838 4.011 -0.547) 4.446 3.184 ( -3.133 5.241 -1.846) 6.379 3.270 ( -3.890 10.108 -1.804) 10.979 3.659 ( -6.427 8.210 3.834) 11.109 3.908 ( -0.389 -1.139 1.080) 1.617 4.002 ( 1.868 -3.403 -3.292) 5.090 4.198 ( 2.353 4.401 -0.692) 5.039 4.411 ( -1.033 -3.756 -0.547) 3.933 5.301 ( 2.277 -0.533 0.195) 2.347 5.419 ( -2.371 -3.421 2.166) 4.693 5.553 ( 2.612 0.970 1.624) 3.225 5.697 ( 0.496 1.511 3.763) 4.085 5.769 ( 0.490 -2.414 -0.812) 2.593 5.829 ( -1.268 -2.354 1.076) 2.882 5.922 ( 1.081 -3.444 5.730) 6.772 6.027 ( 5.039 -0.147 6.404) 8.150 6.163 ( 0.966 -8.220 6.551) 10.556 6.542 ( 0.718 4.972 -5.548) 7.485 6.688 ( -4.943 1.753 -2.927) 6.006 7.113 ( 0.638 2.927 2.067) 3.639 7.173 ( 1.823 -6.640 0.365) 6.896 7.343 ( 2.445 0.631 -1.403) 2.888 7.463 ( 3.076 -5.561 -3.682) 7.345 7.643 ( 3.227 -6.613 -3.703) 8.238 7.783 ( -0.205 -2.265 0.965) 2.471 8.086 ( 0.089 2.011 -2.839) 3.480 8.135 ( -3.829 5.448 3.339) 7.449 8.353 ( -1.689 6.701 -8.699) 11.110 8.593 ( -0.071 -0.463 -0.355) 0.588 8.735 ( -6.796 4.847 0.651) 8.373 9.042 ( 2.980 1.429 1.488) 3.625 9.159 ( -0.237 -0.616 7.041) 7.072======================= Grid point 16 (12/59) =======================q-point: (-0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.516 ( 16.993 -16.993 -0.000) 24.032 0.635 ( 20.738 -20.738 -0.000) 29.328 0.971 ( 31.797 -31.797 -0.000) 44.968 1.921 ( -0.064 0.064 0.000) 0.091 2.269 ( 0.904 -0.904 -0.000) 1.279 2.402 ( -0.019 0.019 0.000) 0.026 2.407 ( 0.263 -0.263 -0.000) 0.372 2.717 ( -1.307 1.307 0.000) 1.848 2.752 ( 0.750 -0.750 -0.000) 1.061 2.855 ( -0.087 0.087 0.000) 0.123 3.031 ( -2.128 2.128 0.000) 3.010 3.292 ( -8.676 8.676 0.000) 12.269 3.395 ( -7.731 7.731 0.000) 10.934 3.812 ( -2.481 2.481 0.000) 3.509 3.852 ( 4.732 -4.732 -0.000) 6.692 3.894 ( 1.319 -1.319 -0.000) 1.866 4.257 ( -2.278 2.278 0.000) 3.222 4.348 ( 3.232 -3.232 -0.000) 4.571 5.285 ( 1.366 -1.366 -0.000) 1.931 5.403 ( 0.597 -0.597 -0.000) 0.844 5.585 ( 0.308 -0.308 -0.000) 0.436 5.701 ( 2.565 -2.565 -0.000) 3.627 5.747 ( -0.711 0.711 0.000) 1.006 5.816 ( 0.377 -0.377 -0.000) 0.533 5.955 ( 0.890 -0.890 -0.000) 1.258 6.082 ( 1.869 -1.869 -0.000) 2.643 6.156 ( 1.893 -1.893 -0.000) 2.677 6.521 ( -1.180 1.180 0.000) 1.669 6.692 ( -2.800 2.800 0.000) 3.960 7.080 ( 4.568 -4.568 -0.000) 6.460 7.186 ( -3.205 3.205 0.000) 4.533 7.332 ( 1.703 -1.703 -0.000) 2.409 7.356 ( 3.545 -3.545 -0.000) 5.013 7.509 ( 5.684 -5.684 -0.000) 8.038 7.795 ( -0.901 0.901 0.000) 1.274 8.084 ( -0.924 0.924 0.000) 1.306 8.247 ( -4.073 4.073 0.000) 5.760 8.335 ( -4.029 4.029 0.000) 5.698 8.574 ( 1.956 -1.956 -0.000) 2.767 8.808 ( -4.656 4.656 0.000) 6.585 9.059 ( 1.029 -1.029 -0.000) 1.456 9.233 ( -0.611 0.611 0.000) 0.863======================= Grid point 19 (13/59) =======================q-point: ( 0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.563 ( 4.450 4.450 13.425) 14.826 1.659 ( 1.176 1.176 -0.359) 1.701 1.753 ( 8.281 8.281 9.696) 15.204 2.141 ( 0.616 0.616 -2.724) 2.859 2.308 ( -1.656 -1.656 -3.813) 4.475 2.327 ( 1.450 1.450 -1.229) 2.390 2.587 ( 2.137 2.137 1.301) 3.291 2.753 ( -0.143 -0.143 3.379) 3.385 2.753 ( -2.300 -2.300 -2.304) 3.986 2.959 ( 0.477 0.477 0.749) 1.008 3.145 ( -4.079 -4.079 -4.634) 7.399 3.159 ( -2.373 -2.373 -3.539) 4.877 3.428 ( 8.783 8.783 18.821) 22.550 3.507 ( -0.716 -0.716 -0.637) 1.196 3.712 ( -5.557 -5.557 -4.694) 9.154 4.045 ( -1.000 -1.000 -4.626) 4.838 4.122 ( -0.063 -0.063 -5.842) 5.842 4.417 ( -0.417 -0.417 0.555) 0.810 5.259 ( -0.745 -0.745 -0.731) 1.283 5.360 ( -2.081 -2.081 2.600) 3.927 5.464 ( 3.080 3.080 -1.896) 4.750 5.478 ( 0.686 0.686 -0.801) 1.257 5.662 ( -1.891 -1.891 2.973) 3.998 5.782 ( -0.232 -0.232 1.699) 1.730 5.941 ( 1.035 1.035 0.210) 1.478 6.008 ( 1.050 1.050 2.890) 3.249 6.312 ( 5.027 5.027 8.474) 11.062 6.618 ( -1.836 -1.836 -1.095) 2.817 6.707 ( -1.995 -1.995 0.979) 2.987 6.816 ( -3.243 -3.243 -7.959) 9.186 7.355 ( 6.064 6.064 3.593) 9.298 7.501 ( 1.326 1.326 0.772) 2.027 7.519 ( 3.214 3.214 -8.412) 9.561 7.692 ( 0.532 0.532 -0.852) 1.136 7.935 ( 5.105 5.105 2.490) 7.637 7.993 ( 3.623 3.623 2.805) 5.841 8.238 ( -0.497 -0.497 1.586) 1.735 8.319 ( -2.442 -2.442 -2.833) 4.467 8.616 ( -4.858 -4.858 -0.250) 6.875 8.709 ( -3.910 -3.910 -0.816) 5.589 8.937 ( 0.032 0.032 -0.998) 0.999 8.957 ( -0.568 -0.568 -1.599) 1.789======================= Grid point 20 (14/59) =======================q-point: ( 0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.628 ( 1.711 -1.458 -1.998) 3.008 1.747 ( -0.075 -0.697 5.934) 5.976 1.995 ( 7.783 -0.510 3.442) 8.526 2.081 ( 2.953 1.606 2.088) 3.958 2.239 ( -0.971 2.443 -2.616) 3.709 2.365 ( -1.107 2.866 0.220) 3.080 2.576 ( -0.055 -2.575 -1.384) 2.924 2.691 ( 0.510 0.143 -2.853) 2.902 2.797 ( 0.858 -0.657 0.779) 1.332 2.930 ( -5.237 -1.177 -2.993) 6.145 3.071 ( -0.309 0.451 -3.784) 3.823 3.118 ( 0.712 4.523 -1.205) 4.734 3.403 ( 4.068 -7.348 -3.632) 9.151 3.607 ( -9.045 1.268 -3.213) 9.682 3.770 ( 5.032 -3.425 0.608) 6.117 3.884 ( 4.317 -0.780 2.643) 5.121 4.098 ( -3.542 4.750 -2.678) 6.503 4.418 ( -2.129 -0.131 0.080) 2.135 5.260 ( -0.391 0.054 1.679) 1.724 5.381 ( -0.892 -1.576 4.111) 4.492 5.480 ( 3.937 -0.167 2.872) 4.876 5.535 ( 0.337 2.734 2.009) 3.410 5.689 ( -2.264 -1.167 3.855) 4.620 5.815 ( -1.826 -1.918 4.612) 5.319 5.940 ( 3.123 -1.242 1.311) 3.608 6.069 ( -2.717 0.499 2.150) 3.501 6.468 ( 3.781 1.931 2.853) 5.115 6.559 ( 3.126 -4.735 -1.088) 5.777 6.666 ( -3.279 -1.003 -4.633) 5.764 6.742 ( -3.236 2.922 3.893) 5.846 7.423 ( 5.232 1.994 -6.587) 8.646 7.469 ( 4.580 1.047 -1.080) 4.821 7.540 ( 0.512 4.466 0.470) 4.520 7.708 ( 0.127 1.856 1.105) 2.163 8.006 ( 5.523 2.920 -1.724) 6.481 8.096 ( 0.716 5.242 0.056) 5.291 8.177 ( 2.915 -3.318 -2.844) 5.253 8.295 ( -3.545 1.218 -1.617) 4.082 8.539 ( -5.155 -5.529 -0.005) 7.560 8.619 ( -4.222 -3.909 -2.075) 6.116 8.933 ( 1.735 0.402 1.145) 2.117 8.965 ( -1.400 0.878 2.133) 2.699======================= Grid point 21 (15/59) =======================q-point: (-0.50 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 260Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.511 ( 5.226 -9.221 -4.280) 11.431 1.704 ( 4.034 -7.368 -3.506) 9.103 1.899 ( 6.276 -5.170 1.350) 8.243 2.245 ( 2.243 2.875 5.154) 6.314 2.294 ( -1.165 4.510 0.586) 4.694 2.392 ( -1.253 -0.631 1.208) 1.852 2.514 ( -0.497 -0.668 -3.003) 3.117 2.644 ( -1.435 1.563 -4.388) 4.874 2.795 ( 2.246 -0.456 0.563) 2.360 2.891 ( -2.098 1.000 -2.050) 3.099 3.010 ( -1.135 0.893 -6.439) 6.599 3.145 ( 6.451 -2.159 -3.521) 7.660 3.302 ( -3.338 4.749 -3.319) 6.686 3.417 ( 3.446 -18.200 -4.019) 18.954 3.680 ( -7.372 6.123 0.111) 9.584 4.002 ( -3.630 4.002 -0.496) 5.426 4.183 ( 4.092 3.921 2.511) 6.198 4.412 ( -3.622 0.233 -0.995) 3.764 5.302 ( 0.857 0.948 2.363) 2.687 5.413 ( -0.505 -0.403 1.315) 1.465 5.538 ( 1.632 -1.099 5.716) 6.045 5.612 ( 1.201 0.891 4.524) 4.765 5.739 ( -1.653 -0.680 4.906) 5.221 5.848 ( -2.562 -3.029 4.191) 5.771 5.964 ( 2.637 -0.420 3.445) 4.359 6.075 ( -0.881 -2.962 2.043) 3.704 6.414 ( 4.588 -7.541 0.739) 8.858 6.512 ( 2.599 2.520 -3.689) 5.168 6.637 ( -1.130 -0.108 -1.053) 1.548 6.903 ( -3.559 5.756 6.857) 9.634 7.347 ( 4.652 0.122 -4.948) 6.792 7.420 ( 1.090 -1.614 -3.332) 3.860 7.618 ( 4.456 2.826 1.134) 5.397 7.767 ( 1.303 2.196 0.932) 2.719 7.957 ( 2.764 -1.793 -3.888) 5.096 8.046 ( -0.101 -4.386 -3.160) 5.407 8.201 ( 0.246 8.691 -6.263) 10.716 8.227 ( 0.926 -5.443 -2.114) 5.912 8.486 ( -7.376 1.398 -1.227) 7.607 8.570 ( -4.006 -0.953 0.183) 4.122 8.986 ( 2.199 1.990 2.988) 4.210 9.038 ( -1.147 1.471 4.971) 5.309======================= Grid point 22 (16/59) =======================q-point: (-0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.258 ( 9.774 -14.619 -4.404) 18.128 1.474 ( 14.060 -13.771 -4.274) 20.139 1.900 ( 2.164 -0.422 2.329) 3.207 2.208 ( 7.208 -13.732 -1.381) 15.570 2.340 ( 0.551 0.723 -0.867) 1.257 2.414 ( -0.161 -0.554 0.672) 0.886 2.432 ( 0.555 -1.477 -3.632) 3.960 2.656 ( -2.191 5.499 -1.236) 6.047 2.752 ( 4.042 -6.889 -0.701) 8.018 2.859 ( 1.176 -0.401 -2.291) 2.606 2.919 ( -3.296 2.089 -2.101) 4.431 3.098 ( -0.569 5.009 -2.349) 5.562 3.188 ( 1.748 -6.924 -1.267) 7.253 3.401 ( -8.877 9.047 -0.284) 12.678 3.815 ( -5.313 7.117 2.514) 9.230 4.028 ( -2.366 1.646 -0.996) 3.050 4.221 ( 4.119 0.158 -0.755) 4.191 4.401 ( -3.317 0.069 -0.826) 3.419 5.336 ( 1.607 0.080 0.635) 1.730 5.414 ( -1.524 -0.199 0.119) 1.542 5.589 ( 1.175 -2.009 4.046) 4.668 5.687 ( 0.725 0.878 3.645) 3.818 5.797 ( 0.104 -0.221 1.945) 1.960 5.841 ( -1.828 -2.138 0.328) 2.833 5.988 ( 1.369 -3.684 4.758) 6.171 6.112 ( 4.383 -0.765 6.394) 7.790 6.336 ( 4.552 -8.313 4.179) 10.358 6.502 ( 2.341 4.410 -4.367) 6.633 6.596 ( -4.023 -1.041 -3.178) 5.231 7.062 ( -1.466 3.880 3.927) 5.712 7.291 ( 4.135 -1.688 -1.444) 4.694 7.358 ( 0.189 -1.157 -1.381) 1.812 7.624 ( 7.140 -3.463 -1.627) 8.101 7.737 ( 3.533 -2.099 -1.789) 4.482 7.885 ( -0.267 -7.349 -2.419) 7.742 7.979 ( -4.341 4.300 0.764) 6.157 8.108 ( 2.995 -3.192 -2.139) 4.872 8.224 ( -1.714 7.439 -8.100) 11.131 8.537 ( -8.561 5.902 -0.229) 10.401 8.580 ( -2.201 0.486 0.998) 2.465 9.055 ( 2.023 1.627 2.022) 3.291 9.137 ( -1.289 1.526 4.842) 5.238======================= Grid point 23 (17/59) =======================q-point: (-0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 95Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.994 ( 15.015 -15.015 -0.000) 21.234 1.207 ( 17.454 -17.454 -0.000) 24.684 1.839 ( 25.394 -25.394 -0.000) 35.913 1.922 ( 0.234 -0.234 -0.000) 0.331 2.307 ( 1.495 -1.495 -0.000) 2.114 2.406 ( 0.220 -0.220 -0.000) 0.311 2.415 ( 0.320 -0.320 -0.000) 0.452 2.689 ( 0.515 -0.515 -0.000) 0.728 2.729 ( -3.385 3.385 0.000) 4.787 2.846 ( -0.379 0.379 0.000) 0.535 2.954 ( -2.984 2.984 0.000) 4.219 3.133 ( -0.626 0.626 0.000) 0.885 3.175 ( -6.458 6.458 0.000) 9.133 3.548 ( -10.236 10.236 0.000) 14.476 3.908 ( -2.190 2.190 0.000) 3.097 4.020 ( 1.894 -1.894 -0.000) 2.679 4.209 ( 0.228 -0.228 -0.000) 0.323 4.393 ( -0.243 0.243 0.000) 0.344 5.328 ( 1.262 -1.262 -0.000) 1.785 5.415 ( -0.104 0.104 0.000) 0.147 5.601 ( 1.047 -1.047 -0.000) 1.481 5.727 ( -0.524 0.524 0.000) 0.741 5.776 ( 1.920 -1.920 -0.000) 2.715 5.828 ( 0.350 -0.350 -0.000) 0.495 5.994 ( 1.895 -1.895 -0.000) 2.679 6.153 ( 2.697 -2.697 -0.000) 3.814 6.272 ( 5.831 -5.831 -0.000) 8.246 6.500 ( 0.128 -0.128 -0.000) 0.180 6.578 ( -4.514 4.514 0.000) 6.384 7.124 ( -1.266 1.266 0.000) 1.791 7.231 ( 4.969 -4.969 -0.000) 7.028 7.354 ( -0.599 0.599 0.000) 0.846 7.511 ( 6.797 -6.797 -0.000) 9.612 7.678 ( 4.778 -4.778 -0.000) 6.757 7.794 ( 1.671 -1.671 -0.000) 2.363 8.066 ( 0.411 -0.411 -0.000) 0.581 8.077 ( -6.289 6.289 0.000) 8.894 8.231 ( -3.598 3.598 0.000) 5.088 8.597 ( -0.367 0.367 0.000) 0.519 8.633 ( -6.993 6.993 0.000) 9.889 9.080 ( 0.432 -0.432 -0.000) 0.611 9.203 ( -1.469 1.469 0.000) 2.078======================= Grid point 28 (18/59) =======================q-point: (-0.62 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.639 ( 0.379 0.379 0.059) 0.540 1.744 ( -3.024 -3.024 -1.444) 4.514 2.111 ( 2.202 2.202 1.028) 3.279 2.149 ( 0.913 0.913 -1.353) 1.871 2.250 ( 2.874 2.874 6.438) 7.613 2.372 ( 0.724 0.724 0.799) 1.298 2.540 ( -1.193 -1.193 -2.634) 3.128 2.597 ( -1.250 -1.250 -6.196) 6.443 2.833 ( -1.150 -1.150 -1.250) 2.052 2.835 ( 0.014 0.014 0.100) 0.101 3.041 ( 3.184 3.184 -4.981) 6.715 3.097 ( 0.895 0.895 -2.965) 3.224 3.430 ( -2.212 -2.212 -1.713) 3.567 3.441 ( 1.472 1.472 -2.059) 2.928 3.770 ( -5.542 -5.542 -4.840) 9.212 3.797 ( -3.837 -3.837 -3.986) 6.733 4.178 ( 5.202 5.202 5.598) 9.244 4.382 ( -0.882 -0.882 -1.803) 2.192 5.299 ( 0.871 0.871 2.674) 2.944 5.409 ( -1.052 -1.052 1.146) 1.878 5.581 ( 1.094 1.094 4.621) 4.873 5.604 ( 1.481 1.481 4.753) 5.194 5.724 ( -1.145 -1.145 4.877) 5.139 5.850 ( -3.651 -3.651 4.658) 6.954 5.990 ( 1.076 1.076 3.094) 3.448 6.089 ( -1.833 -1.833 4.387) 5.096 6.488 ( 1.887 1.887 -3.683) 4.548 6.533 ( -1.073 -1.073 -4.609) 4.853 6.699 ( 0.861 0.861 6.981) 7.086 6.762 ( 0.103 0.103 4.091) 4.094 7.398 ( 2.685 2.685 -4.456) 5.855 7.434 ( 0.225 0.225 -5.145) 5.155 7.637 ( 4.511 4.511 3.244) 7.157 7.727 ( 1.185 1.185 0.722) 1.825 8.044 ( 4.904 4.904 -5.408) 8.794 8.069 ( 2.539 2.539 -5.325) 6.423 8.177 ( -1.258 -1.258 -3.347) 3.790 8.191 ( -1.170 -1.170 -3.237) 3.635 8.473 ( -4.892 -4.892 0.730) 6.957 8.516 ( -4.684 -4.684 -1.545) 6.802 9.000 ( 1.092 1.092 3.887) 4.183 9.002 ( 1.025 1.025 3.939) 4.198======================= Grid point 30 (19/59) =======================q-point: (-0.50 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.564 ( 6.973 -8.911 -1.503) 11.414 1.702 ( -0.624 -0.965 -0.965) 1.501 2.025 ( 8.782 -7.039 0.257) 11.258 2.252 ( -5.073 6.898 0.541) 8.580 2.351 ( 2.495 -1.390 3.457) 4.484 2.404 ( -0.447 0.857 2.230) 2.431 2.461 ( 0.812 -2.080 -3.957) 4.544 2.533 ( -3.756 3.271 -3.933) 6.347 2.826 ( 0.133 1.208 0.118) 1.221 2.840 ( -1.370 1.171 -0.879) 2.005 2.949 ( 3.807 -3.115 -4.361) 6.574 3.125 ( -6.966 7.778 -3.420) 10.987 3.292 ( 14.333 -8.111 -2.137) 16.607 3.449 ( 5.137 -18.933 -0.904) 19.638 3.587 ( -6.518 10.500 0.860) 12.388 3.837 ( -14.354 7.311 -1.948) 16.226 4.278 ( 3.850 0.919 0.947) 4.070 4.351 ( -1.719 0.706 -1.265) 2.248 5.347 ( 1.036 0.831 1.421) 1.945 5.392 ( -1.666 -0.585 -0.784) 1.932 5.642 ( 1.919 -1.482 3.922) 4.610 5.682 ( -0.114 0.902 2.925) 3.062 5.790 ( 0.006 0.685 3.267) 3.338 5.839 ( -2.637 -2.286 0.534) 3.531 6.070 ( 2.746 -2.471 6.337) 7.335 6.148 ( -0.750 0.068 6.736) 6.778 6.448 ( 1.523 0.074 -2.986) 3.352 6.469 ( -0.021 0.978 -4.264) 4.375 6.693 ( 6.750 -7.768 2.475) 10.585 6.919 ( -6.555 7.077 4.785) 10.768 7.356 ( 4.009 0.048 -2.841) 4.914 7.387 ( 0.211 -0.392 -1.728) 1.785 7.714 ( 5.075 2.038 0.970) 5.554 7.774 ( -1.536 2.331 0.853) 2.919 7.955 ( 5.576 -2.178 -5.211) 7.937 8.003 ( 2.191 -7.151 -3.417) 8.223 8.088 ( -0.825 6.331 -6.468) 9.088 8.200 ( -3.531 1.547 -1.251) 4.053 8.381 ( -2.194 -4.043 -0.408) 4.618 8.504 ( -5.974 1.934 0.515) 6.301 9.063 ( 1.769 0.814 2.771) 3.387 9.091 ( -0.835 2.011 3.659) 4.258======================= Grid point 31 (20/59) =======================q-point: (-0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.391 ( 11.500 -11.500 -0.000) 16.263 1.622 ( 8.770 -8.770 -0.000) 12.403 1.955 ( 3.189 -3.189 -0.000) 4.510 2.323 ( 3.606 -3.606 -0.000) 5.099 2.338 ( 1.772 -1.772 -0.000) 2.506 2.382 ( -0.687 0.687 0.000) 0.971 2.427 ( 0.414 -0.414 -0.000) 0.586 2.577 ( -5.645 5.645 0.000) 7.983 2.828 ( 2.600 -2.600 -0.000) 3.677 2.860 ( 3.676 -3.676 -0.000) 5.199 2.863 ( -2.574 2.574 0.000) 3.641 3.120 ( 8.112 -8.112 -0.000) 11.473 3.200 ( -2.628 2.628 0.000) 3.716 3.291 ( -0.322 0.322 0.000) 0.456 3.742 ( -7.784 7.784 0.000) 11.008 3.940 ( -7.805 7.805 0.000) 11.037 4.261 ( 2.351 -2.351 -0.000) 3.324 4.362 ( -1.292 1.292 0.000) 1.827 5.353 ( 0.515 -0.515 -0.000) 0.728 5.394 ( -1.033 1.033 0.000) 1.461 5.648 ( 1.875 -1.875 -0.000) 2.651 5.715 ( -0.396 0.396 0.000) 0.560 5.808 ( 0.428 -0.428 -0.000) 0.605 5.829 ( -0.298 0.298 0.000) 0.422 6.073 ( 3.403 -3.403 -0.000) 4.812 6.221 ( 1.184 -1.184 -0.000) 1.674 6.418 ( 1.878 -1.878 -0.000) 2.656 6.454 ( -3.154 3.154 0.000) 4.460 6.586 ( 7.025 -7.025 -0.000) 9.935 7.051 ( -4.878 4.878 0.000) 6.898 7.337 ( 0.531 -0.531 -0.000) 0.752 7.348 ( 2.657 -2.657 -0.000) 3.758 7.728 ( 6.208 -6.208 -0.000) 8.780 7.752 ( 0.868 -0.868 -0.000) 1.228 7.877 ( 2.829 -2.829 -0.000) 4.001 7.928 ( -2.024 2.024 0.000) 2.863 8.113 ( -4.199 4.199 0.000) 5.938 8.155 ( 4.782 -4.782 -0.000) 6.763 8.411 ( -7.042 7.042 0.000) 9.958 8.549 ( -3.002 3.002 0.000) 4.245 9.089 ( 0.283 -0.283 -0.000) 0.401 9.151 ( -1.854 1.854 0.000) 2.623======================= Grid point 39 (21/59) =======================q-point: ( 0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 55Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.649 ( 5.267 -5.267 -0.000) 7.448 1.649 ( -5.267 5.267 0.000) 7.448 2.154 ( 8.116 -8.116 -0.000) 11.478 2.154 ( -8.116 8.116 0.000) 11.478 2.427 ( 0.920 -0.920 -0.000) 1.301 2.427 ( -0.920 0.920 0.000) 1.301 2.438 ( 3.435 -3.435 -0.000) 4.858 2.438 ( -3.435 3.435 0.000) 4.858 2.825 ( 0.061 -0.061 -0.000) 0.087 2.825 ( -0.061 0.061 0.000) 0.087 2.989 ( 6.254 -6.254 -0.000) 8.844 2.989 ( -6.254 6.254 0.000) 8.844 3.492 ( 8.389 -8.389 -0.000) 11.864 3.492 ( -8.389 8.389 0.000) 11.864 3.573 ( 15.958 -15.958 -0.000) 22.567 3.573 ( -15.958 15.958 0.000) 22.567 4.322 ( 1.614 -1.614 -0.000) 2.283 4.322 ( -1.614 1.614 0.000) 2.283 5.368 ( 0.651 -0.651 -0.000) 0.921 5.368 ( -0.651 0.651 0.000) 0.921 5.695 ( 1.107 -1.107 -0.000) 1.565 5.695 ( -1.107 1.107 0.000) 1.565 5.817 ( 0.371 -0.371 -0.000) 0.524 5.817 ( -0.371 0.371 0.000) 0.524 6.181 ( 3.374 -3.374 -0.000) 4.772 6.181 ( -3.374 3.374 0.000) 4.772 6.423 ( 0.422 -0.422 -0.000) 0.596 6.423 ( -0.422 0.422 0.000) 0.596 6.839 ( 8.674 -8.674 -0.000) 12.267 6.839 ( -8.674 8.674 0.000) 12.267 7.373 ( 0.897 -0.897 -0.000) 1.269 7.373 ( -0.897 0.897 0.000) 1.269 7.765 ( 0.642 -0.642 -0.000) 0.908 7.765 ( -0.642 0.642 0.000) 0.908 7.970 ( 3.026 -3.026 -0.000) 4.279 7.970 ( -3.026 3.026 0.000) 4.279 8.091 ( 7.149 -7.149 -0.000) 10.110 8.091 ( -7.149 7.149 0.000) 10.110 8.417 ( 5.436 -5.436 -0.000) 7.687 8.417 ( -5.436 5.436 0.000) 7.687 9.106 ( 1.021 -1.021 -0.000) 1.445 9.106 ( -1.021 1.021 0.000) 1.445======================= Grid point 78 (22/59) =======================q-point: ( 0.12 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.175 ( 11.043 11.043 11.215) 19.227 1.369 ( 14.011 14.011 10.023) 22.205 1.833 ( 0.792 0.792 -5.180) 5.299 2.065 ( 13.178 13.178 8.774) 20.599 2.366 ( -0.287 -0.287 0.575) 0.704 2.393 ( -0.474 -0.474 -1.728) 1.854 2.453 ( 4.216 4.216 5.302) 7.979 2.703 ( 0.580 0.580 0.651) 1.047 2.750 ( -3.047 -3.047 1.280) 4.495 2.913 ( 2.723 2.723 8.169) 9.032 2.959 ( -1.759 -1.759 -0.231) 2.498 3.180 ( -2.205 -2.205 2.028) 3.720 3.219 ( -5.599 -5.599 1.711) 8.101 3.520 ( -6.235 -6.235 -1.228) 8.902 3.838 ( -3.840 -3.840 -3.910) 6.692 4.059 ( 0.279 0.279 2.140) 2.176 4.232 ( 0.689 0.689 -0.285) 1.015 4.412 ( -0.270 -0.270 0.508) 0.635 5.335 ( 0.613 0.613 0.285) 0.913 5.357 ( 1.284 1.284 -4.493) 4.846 5.541 ( -0.757 -0.757 -1.152) 1.573 5.614 ( 0.105 0.105 -6.896) 6.898 5.722 ( 0.496 0.496 -7.627) 7.660 5.801 ( 0.058 0.058 -1.645) 1.647 5.921 ( 2.467 2.467 2.334) 4.198 6.001 ( 2.212 2.212 -5.106) 5.988 6.167 ( 7.198 7.198 -0.640) 10.199 6.607 ( -1.177 -1.177 2.642) 3.123 6.658 ( -3.663 -3.663 2.717) 5.850 7.035 ( -2.473 -2.473 -6.111) 7.041 7.251 ( 5.161 5.161 2.357) 7.670 7.399 ( 0.321 0.321 3.852) 3.879 7.596 ( 5.466 5.466 3.873) 8.646 7.733 ( 0.700 0.700 -0.333) 1.044 7.816 ( 6.265 6.265 3.925) 9.690 8.011 ( -3.335 -3.335 -4.042) 6.212 8.142 ( -0.173 -0.173 4.072) 4.079 8.397 ( -2.045 -2.045 1.015) 3.065 8.612 ( -3.225 -3.225 4.724) 6.566 8.628 ( -6.308 -6.308 -0.347) 8.927 9.033 ( -0.137 -0.137 -2.769) 2.776 9.052 ( 0.169 0.169 -6.687) 6.691======================= Grid point 79 (23/59) =======================q-point: ( 0.25 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.483 ( 5.453 8.131 9.764) 13.827 1.666 ( 5.392 6.196 5.300) 9.775 1.802 ( 6.072 5.407 -0.687) 8.160 2.198 ( 1.652 0.426 -3.442) 3.842 2.325 ( 0.434 -0.736 -2.340) 2.491 2.360 ( -1.586 -0.297 -0.544) 1.703 2.563 ( 0.071 -0.879 2.506) 2.657 2.701 ( 3.051 -1.473 0.870) 3.498 2.775 ( -0.995 2.873 1.404) 3.349 2.939 ( -2.909 -1.905 1.210) 3.682 3.111 ( -2.208 -1.834 3.853) 4.804 3.159 ( 0.335 0.031 -0.950) 1.008 3.317 ( 6.136 11.155 14.277) 19.129 3.436 ( -1.442 -6.004 1.998) 6.490 3.719 ( -7.133 -3.018 -3.224) 8.390 4.050 ( 2.184 -3.948 -2.510) 5.163 4.203 ( 0.965 -0.814 -1.944) 2.319 4.406 ( -3.591 -0.238 -0.758) 3.678 5.286 ( 1.585 -1.146 -2.702) 3.336 5.342 ( -2.058 0.910 -3.084) 3.818 5.485 ( 3.340 -1.344 -2.774) 4.545 5.564 ( -0.755 1.783 -2.490) 3.154 5.646 ( -0.170 1.368 -3.071) 3.366 5.778 ( -1.714 -0.042 -1.639) 2.372 5.935 ( 4.613 -0.976 -1.140) 4.851 6.025 ( -2.900 3.480 1.023) 4.644 6.308 ( 5.742 7.602 3.799) 10.256 6.591 ( 1.854 -2.900 0.666) 3.506 6.665 ( -3.597 -0.670 1.759) 4.059 6.873 ( -3.072 -4.752 -7.717) 9.569 7.374 ( 4.525 4.483 3.881) 7.459 7.472 ( 1.506 0.676 4.757) 5.035 7.631 ( 4.626 -1.465 -2.738) 5.572 7.733 ( -0.658 1.784 -3.038) 3.584 7.967 ( 3.742 3.028 2.786) 5.561 8.018 ( 0.925 7.098 3.750) 8.081 8.194 ( 2.202 0.561 2.479) 3.363 8.350 ( -0.340 -2.412 -1.852) 3.060 8.538 ( -6.467 -5.031 -0.059) 8.194 8.618 ( -4.660 -4.325 3.214) 7.124 8.965 ( 0.079 -0.921 -3.221) 3.351 8.981 ( -0.649 -0.697 -3.436) 3.566======================= Grid point 80 (24/59) =======================q-point: ( 0.38 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.656 ( 1.854 -0.000 -0.000) 1.854 1.673 ( 1.313 0.000 0.000) 1.313 1.965 ( 8.518 -0.000 -0.000) 8.518 2.072 ( 4.204 0.000 0.000) 4.204 2.309 ( -1.676 0.000 -0.000) 1.676 2.366 ( -2.175 -0.000 -0.000) 2.175 2.557 ( 0.437 0.000 -0.000) 0.437 2.705 ( 4.300 -0.000 -0.000) 4.300 2.804 ( -2.208 -0.000 -0.000) 2.208 2.936 ( -6.664 -0.000 -0.000) 6.664 3.111 ( -2.881 -0.000 -0.000) 2.881 3.163 ( 4.369 -0.000 -0.000) 4.369 3.358 ( 0.337 -0.000 -0.000) 0.337 3.638 ( -7.061 -0.000 -0.000) 7.061 3.749 ( 4.674 0.000 0.000) 4.674 3.851 ( 7.729 -0.000 -0.000) 7.729 4.191 ( -2.147 -0.000 -0.000) 2.147 4.395 ( -4.503 -0.000 -0.000) 4.503 5.255 ( 0.501 -0.000 0.000) 0.501 5.315 ( -1.664 -0.000 -0.000) 1.664 5.456 ( 4.365 -0.000 -0.000) 4.365 5.556 ( -0.470 -0.000 -0.000) 0.470 5.649 ( -0.083 -0.000 -0.000) 0.083 5.759 ( -2.858 -0.000 -0.000) 2.858 5.918 ( 4.322 -0.000 -0.000) 4.322 6.061 ( -3.843 -0.000 -0.000) 3.843 6.436 ( 4.202 -0.000 -0.000) 4.202 6.554 ( 2.980 -0.000 -0.000) 2.980 6.704 ( -3.482 0.000 0.000) 3.482 6.724 ( -2.724 -0.000 -0.000) 2.724 7.463 ( 6.810 -0.000 -0.000) 6.810 7.513 ( 1.458 0.000 0.000) 1.458 7.583 ( 1.143 -0.000 -0.000) 1.143 7.701 ( -0.943 -0.000 -0.000) 0.943 8.057 ( 8.142 0.000 0.000) 8.142 8.076 ( 0.338 -0.000 -0.000) 0.338 8.267 ( 0.572 -0.000 -0.000) 0.572 8.279 ( 0.531 0.000 -0.000) 0.531 8.495 ( -6.476 -0.000 -0.000) 6.476 8.600 ( -4.835 -0.000 -0.000) 4.835 8.934 ( -0.358 -0.000 -0.000) 0.358 8.945 ( -0.768 -0.000 -0.000) 0.768======================= Grid point 85 (25/59) =======================q-point: (-0.12 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 94Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.716 ( 23.258 -0.000 -0.000) 23.258 0.740 ( 23.896 -0.000 -0.000) 23.896 1.419 ( 42.287 -0.000 -0.000) 42.287 1.926 ( 1.230 -0.000 -0.000) 1.230 2.283 ( 1.875 -0.000 -0.000) 1.875 2.391 ( -0.624 0.000 0.000) 0.624 2.419 ( 1.033 -0.000 -0.000) 1.033 2.698 ( -2.424 0.000 0.000) 2.424 2.732 ( -1.948 0.000 0.000) 1.948 2.891 ( 3.605 -0.000 -0.000) 3.605 2.997 ( -4.245 0.000 0.000) 4.245 3.204 ( -8.901 0.000 0.000) 8.901 3.281 ( -12.209 0.000 0.000) 12.209 3.762 ( -11.447 0.000 0.000) 11.447 3.908 ( 5.515 -0.000 -0.000) 5.515 3.941 ( 7.815 -0.000 -0.000) 7.815 4.173 ( -7.157 0.000 0.000) 7.157 4.418 ( 5.119 -0.000 -0.000) 5.119 5.286 ( 1.331 -0.000 -0.000) 1.331 5.489 ( 6.072 -0.000 -0.000) 6.072 5.503 ( -3.626 0.000 0.000) 3.626 5.738 ( -2.297 0.000 0.000) 2.297 5.738 ( 4.940 -0.000 -0.000) 4.940 5.842 ( 1.547 -0.000 -0.000) 1.547 5.982 ( 2.688 -0.000 -0.000) 2.688 6.045 ( 0.478 -0.000 -0.000) 0.478 6.233 ( 5.414 -0.000 -0.000) 5.414 6.473 ( -4.155 0.000 0.000) 4.155 6.706 ( -1.777 0.000 0.000) 1.777 7.104 ( 0.209 -0.000 -0.000) 0.209 7.205 ( 3.325 -0.000 -0.000) 3.325 7.288 ( -0.797 0.000 0.000) 0.797 7.408 ( 6.054 -0.000 -0.000) 6.054 7.593 ( 8.334 -0.000 -0.000) 8.334 7.794 ( 1.583 -0.000 -0.000) 1.583 8.059 ( -2.475 0.000 0.000) 2.475 8.193 ( -7.494 0.000 0.000) 7.494 8.271 ( -6.234 0.000 0.000) 6.234 8.596 ( 2.006 -0.000 -0.000) 2.006 8.810 ( -5.044 0.000 0.000) 5.044 9.016 ( -1.358 0.000 0.000) 1.358 9.227 ( -1.260 0.000 0.000) 1.260======================= Grid point 88 (26/59) =======================q-point: ( 0.25 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.669 ( 2.215 2.215 6.083) 6.842 1.679 ( 0.589 0.589 -2.333) 2.477 2.011 ( 8.264 8.264 7.084) 13.667 2.164 ( 1.382 1.382 -4.247) 4.675 2.260 ( -1.435 -1.435 -3.877) 4.376 2.343 ( -1.345 -1.345 1.163) 2.229 2.582 ( -0.340 -0.340 0.418) 0.637 2.719 ( -0.419 -0.419 -0.475) 0.760 2.815 ( 1.948 1.948 0.504) 2.800 2.856 ( -5.422 -5.422 -0.905) 7.721 3.113 ( 0.514 0.514 0.790) 1.073 3.160 ( 3.597 3.597 -2.239) 5.558 3.434 ( -3.931 -3.931 2.547) 6.115 3.513 ( -4.810 -4.810 -2.291) 7.177 3.754 ( 9.299 9.299 12.936) 18.446 4.019 ( -0.774 -0.774 -6.830) 6.918 4.124 ( 0.564 0.564 -7.102) 7.147 4.351 ( -4.171 -4.171 2.346) 6.348 5.258 ( 0.417 0.417 -1.607) 1.712 5.304 ( -1.506 -1.506 1.647) 2.692 5.516 ( 2.060 2.060 0.263) 2.925 5.548 ( 2.201 2.201 -0.875) 3.234 5.625 ( -0.698 -0.698 1.046) 1.438 5.738 ( -2.905 -2.905 0.801) 4.186 5.967 ( 0.856 0.856 -0.516) 1.316 6.015 ( -0.446 -0.446 1.371) 1.509 6.461 ( 4.790 4.790 5.107) 8.484 6.604 ( 0.611 0.611 -1.154) 1.442 6.658 ( -1.353 -1.353 2.040) 2.797 6.708 ( -3.684 -3.684 -6.122) 8.039 7.502 ( 3.741 3.741 3.967) 6.613 7.541 ( 1.287 1.287 0.603) 1.917 7.601 ( 1.718 1.718 -6.470) 6.911 7.678 ( -1.352 -1.352 0.118) 1.915 8.082 ( 3.408 3.408 3.948) 6.231 8.126 ( 7.028 7.028 0.365) 9.945 8.253 ( 1.608 1.608 0.575) 2.345 8.295 ( 0.129 0.129 -4.138) 4.142 8.445 ( -6.367 -6.367 0.857) 9.046 8.563 ( -5.658 -5.658 -0.018) 8.002 8.929 ( -0.472 -0.472 -0.267) 0.719 8.938 ( -0.710 -0.710 -0.722) 1.237======================= Grid point 89 (27/59) =======================q-point: (-0.62 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.639 ( 3.683 -2.764 -3.199) 5.607 1.716 ( -1.261 -1.032 1.098) 1.965 2.053 ( 9.554 -7.244 -3.097) 12.383 2.208 ( 4.305 4.011 5.730) 8.213 2.260 ( -3.857 5.455 -1.111) 6.773 2.338 ( -3.233 -2.364 2.032) 4.491 2.560 ( 2.060 -0.510 -2.274) 3.110 2.678 ( -3.577 0.648 -4.697) 5.939 2.805 ( 0.603 0.708 1.420) 1.697 2.850 ( -3.883 0.201 0.296) 3.899 3.095 ( 4.088 -1.510 -3.189) 5.400 3.214 ( 0.685 4.707 -0.595) 4.794 3.345 ( 1.222 -4.118 -1.369) 4.508 3.502 ( -7.700 1.533 0.730) 7.885 3.709 ( 8.496 -11.534 -12.633) 19.100 3.972 ( -4.633 6.634 -4.675) 9.346 4.182 ( 3.971 6.137 5.050) 8.885 4.345 ( -4.992 -2.576 2.879) 6.312 5.281 ( 1.141 1.711 2.387) 3.151 5.332 ( -2.048 -1.602 4.534) 5.226 5.543 ( 4.403 -0.795 1.338) 4.670 5.576 ( 1.319 1.036 2.309) 2.854 5.657 ( -1.109 -0.332 3.188) 3.392 5.732 ( -4.269 -1.246 3.595) 5.719 5.976 ( 2.214 0.605 0.978) 2.495 6.023 ( -1.944 -1.457 1.095) 2.665 6.495 ( 5.036 -5.508 -1.231) 7.564 6.586 ( 0.839 1.518 -2.614) 3.137 6.633 ( 0.152 -0.130 0.522) 0.559 6.740 ( -4.588 4.332 5.877) 8.623 7.481 ( 2.976 -1.842 -4.994) 6.098 7.505 ( 1.126 -0.448 -4.995) 5.140 7.645 ( 3.234 3.649 3.504) 6.004 7.709 ( -2.371 0.492 3.595) 4.334 8.084 ( 5.591 -4.588 -3.718) 8.133 8.168 ( 7.775 -1.959 -3.815) 8.880 8.249 ( -1.402 4.875 -2.757) 5.774 8.282 ( 1.352 1.431 -1.916) 2.748 8.393 ( -6.414 -1.314 0.211) 6.551 8.495 ( -7.052 -0.180 -0.999) 7.124 8.951 ( -0.078 0.480 3.272) 3.308 8.958 ( -0.811 0.569 3.379) 3.521======================= Grid point 90 (28/59) =======================q-point: (-0.50 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.478 ( 8.802 -8.802 -5.519) 13.617 1.683 ( 4.704 -4.704 -2.903) 7.259 1.914 ( 6.475 -6.475 1.285) 9.246 2.273 ( 3.089 -3.089 2.111) 4.852 2.324 ( -3.093 3.093 0.280) 4.384 2.371 ( -0.994 0.994 3.254) 3.545 2.512 ( -0.088 0.088 -4.113) 4.114 2.644 ( -3.456 3.456 -3.740) 6.154 2.814 ( 3.197 -3.197 0.310) 4.532 2.876 ( -3.488 3.488 -0.146) 4.934 3.008 ( 0.747 -0.747 -6.897) 6.977 3.232 ( 4.385 -4.385 1.612) 6.407 3.246 ( 11.848 -11.848 -10.586) 19.819 3.316 ( -6.291 6.291 -4.347) 9.901 3.675 ( -6.647 6.647 3.560) 10.052 3.993 ( -5.889 5.889 -3.712) 9.118 4.269 ( 1.570 -1.570 1.097) 2.476 4.366 ( -2.029 2.029 0.620) 2.936 5.341 ( -0.001 0.001 1.499) 1.499 5.373 ( -0.469 0.469 2.990) 3.063 5.554 ( 1.881 -1.881 3.232) 4.185 5.629 ( 0.505 -0.505 4.594) 4.650 5.733 ( 0.246 -0.246 7.101) 7.110 5.784 ( -1.187 1.187 2.718) 3.195 5.983 ( 1.864 -1.864 0.168) 2.642 6.047 ( 0.610 -0.610 5.662) 5.728 6.390 ( 6.979 -6.979 0.790) 9.901 6.568 ( -2.169 2.169 -3.916) 4.974 6.614 ( 1.770 -1.770 -0.921) 2.668 6.921 ( -5.269 5.269 7.078) 10.278 7.381 ( 3.403 -3.403 -2.985) 5.663 7.417 ( 0.954 -0.954 -4.841) 5.026 7.732 ( -0.423 0.423 1.678) 1.782 7.743 ( 1.950 -1.950 1.370) 3.079 7.949 ( 2.119 -2.119 -2.829) 4.121 8.013 ( 5.803 -5.803 -6.603) 10.533 8.189 ( 3.377 -3.377 -2.195) 5.256 8.302 ( -4.260 4.260 -6.969) 9.212 8.425 ( -6.770 6.770 -0.698) 9.599 8.525 ( -3.095 3.095 0.633) 4.422 9.023 ( -0.443 0.443 3.751) 3.803 9.036 ( -0.921 0.921 5.875) 6.017======================= Grid point 92 (29/59) =======================q-point: (-0.25 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.095 ( 19.044 -6.533 -0.000) 20.134 1.206 ( 19.275 -14.569 -0.000) 24.162 1.871 ( 3.897 -3.099 -0.000) 4.979 2.091 ( 23.418 -4.033 -0.000) 23.763 2.318 ( 1.790 -0.490 -0.000) 1.856 2.389 ( -0.194 -0.507 -0.000) 0.543 2.438 ( 1.557 0.265 -0.000) 1.579 2.660 ( -3.476 -0.307 0.000) 3.490 2.711 ( 1.647 -0.660 -0.000) 1.774 2.891 ( -1.261 3.264 0.000) 3.499 2.928 ( -4.189 1.067 0.000) 4.323 3.095 ( -10.217 0.927 0.000) 10.259 3.159 ( 5.814 -0.534 -0.000) 5.839 3.533 ( -10.454 7.470 0.000) 12.849 3.904 ( -5.461 4.326 0.000) 6.967 4.016 ( 0.661 -2.281 -0.000) 2.375 4.146 ( -0.326 -4.491 -0.000) 4.503 4.448 ( 1.549 3.250 0.000) 3.601 5.318 ( 0.988 -1.481 -0.000) 1.780 5.436 ( -1.630 1.558 0.000) 2.255 5.603 ( 4.756 -1.271 -0.000) 4.923 5.706 ( -2.053 -0.711 0.000) 2.173 5.813 ( 4.176 0.727 -0.000) 4.238 5.852 ( 1.057 0.471 -0.000) 1.157 6.027 ( 3.821 0.092 -0.000) 3.822 6.095 ( 1.126 -4.341 -0.000) 4.484 6.338 ( 7.097 -2.036 -0.000) 7.383 6.423 ( -3.987 -1.847 0.000) 4.394 6.637 ( -1.624 4.347 0.000) 4.641 7.078 ( -3.447 -1.519 0.000) 3.767 7.247 ( 1.495 0.086 -0.000) 1.498 7.340 ( 2.278 -2.554 -0.000) 3.422 7.530 ( 5.722 -3.576 -0.000) 6.747 7.658 ( -0.557 -2.992 -0.000) 3.043 7.900 ( 11.150 2.051 -0.000) 11.337 8.022 ( -4.559 -0.390 0.000) 4.575 8.069 ( -2.444 1.139 0.000) 2.697 8.168 ( -7.315 0.468 0.000) 7.330 8.611 ( 0.644 0.937 0.000) 1.137 8.659 ( -5.841 7.330 0.000) 9.372 9.025 ( -2.463 -3.628 -0.000) 4.385 9.194 ( -2.316 0.858 0.000) 2.470======================= Grid point 93 (30/59) =======================q-point: (-0.12 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.100 ( 18.601 0.000 7.233) 19.958 1.142 ( 21.118 0.000 7.448) 22.393 1.854 ( 3.427 0.000 0.160) 3.431 2.085 ( 22.876 0.000 3.334) 23.117 2.328 ( 0.413 0.000 1.408) 1.467 2.404 ( 2.796 0.000 2.070) 3.479 2.424 ( 0.669 -0.000 -1.310) 1.470 2.653 ( -3.511 -0.000 -0.319) 3.525 2.731 ( 1.500 0.000 3.122) 3.463 2.872 ( -4.696 -0.000 -2.877) 5.508 2.979 ( 0.064 0.000 2.682) 2.682 3.122 ( -9.890 0.000 2.712) 10.255 3.179 ( 2.695 0.000 2.772) 3.866 3.572 ( -10.261 -0.000 -2.909) 10.665 3.919 ( -3.024 -0.000 -2.961) 4.232 4.026 ( -0.211 0.000 4.495) 4.500 4.106 ( -1.318 -0.000 -0.342) 1.362 4.476 ( 2.361 0.000 0.223) 2.372 5.296 ( 1.066 -0.000 -1.186) 1.595 5.448 ( -3.137 -0.000 -0.473) 3.172 5.571 ( 6.900 -0.000 -2.899) 7.484 5.662 ( -2.496 -0.000 -4.122) 4.819 5.801 ( 2.111 -0.000 -2.053) 2.945 5.879 ( 1.809 0.000 0.078) 1.811 5.976 ( 5.478 -0.000 -3.509) 6.506 6.009 ( 2.172 -0.000 -6.101) 6.476 6.269 ( 7.388 -0.000 -5.501) 9.211 6.457 ( -4.733 0.000 4.803) 6.743 6.693 ( -2.890 0.000 2.219) 3.644 7.053 ( -3.677 -0.000 -1.857) 4.119 7.261 ( 3.371 -0.000 -0.507) 3.409 7.309 ( 1.367 0.000 1.784) 2.247 7.523 ( 5.741 0.000 2.400) 6.222 7.651 ( -1.952 0.000 1.712) 2.596 7.918 ( 13.596 -0.000 0.359) 13.600 8.040 ( -4.166 0.000 2.510) 4.864 8.083 ( -3.857 0.000 0.098) 3.858 8.243 ( -8.794 0.000 8.298) 12.091 8.608 ( 1.050 -0.000 -0.929) 1.402 8.717 ( -6.035 -0.000 -0.820) 6.090 8.980 ( -2.328 -0.000 -1.070) 2.562 9.158 ( -1.256 -0.000 -5.241) 5.390======================= Grid point 98 (31/59) =======================q-point: ( 0.38 -0.62 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 82Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.671 ( -1.444 -1.444 -1.166) 2.352 1.671 ( 1.444 1.444 -1.166) 2.352 2.158 ( -0.118 -0.118 -0.752) 0.770 2.158 ( 0.118 0.118 -0.752) 0.770 2.335 ( -2.541 -2.541 3.728) 5.177 2.335 ( 2.541 2.541 3.728) 5.177 2.548 ( -1.353 -1.353 -4.534) 4.921 2.548 ( 1.353 1.353 -4.534) 4.921 2.826 ( -0.444 -0.444 0.397) 0.744 2.826 ( 0.444 0.444 0.397) 0.744 3.106 ( -0.234 -0.234 -5.692) 5.701 3.106 ( 0.234 0.234 -5.692) 5.701 3.437 ( -1.230 -1.230 2.930) 3.407 3.437 ( 1.230 1.230 2.930) 3.407 3.698 ( -0.564 -0.564 -8.844) 8.880 3.698 ( 0.564 0.564 -8.844) 8.880 4.315 ( -3.571 -3.571 1.715) 5.333 4.315 ( 3.571 3.571 1.715) 5.333 5.349 ( -2.331 -2.331 2.236) 3.983 5.349 ( 2.331 2.331 2.236) 3.983 5.618 ( -0.719 -0.719 3.291) 3.444 5.618 ( 0.719 0.719 3.291) 3.444 5.746 ( -2.689 -2.689 5.355) 6.568 5.746 ( 2.689 2.689 5.355) 6.568 6.033 ( -1.696 -1.696 3.775) 4.473 6.033 ( 1.696 1.696 3.775) 4.473 6.519 ( -0.157 -0.157 -3.163) 3.171 6.519 ( 0.157 0.157 -3.163) 3.171 6.740 ( -0.847 -0.847 4.869) 5.015 6.740 ( 0.847 0.847 4.869) 5.015 7.437 ( -0.227 -0.227 -4.290) 4.302 7.437 ( 0.227 0.227 -4.290) 4.302 7.727 ( -1.347 -1.347 2.619) 3.239 7.727 ( 1.347 1.347 2.619) 3.239 8.126 ( -0.678 -0.678 -4.643) 4.741 8.126 ( 0.678 0.678 -4.643) 4.741 8.170 ( -0.178 -0.178 -7.084) 7.089 8.170 ( 0.178 0.178 -7.084) 7.089 8.405 ( -0.994 -0.994 1.020) 1.737 8.405 ( 0.994 0.994 1.020) 1.737 9.017 ( -0.020 -0.020 4.876) 4.877 9.017 ( 0.020 0.020 4.876) 4.877======================= Grid point 101 (32/59) =======================q-point: (-0.38 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.442 ( 13.450 -6.979 -0.000) 15.153 1.633 ( 10.783 -8.456 -0.000) 13.704 1.926 ( 1.922 -4.504 -0.000) 4.897 2.313 ( -3.877 1.813 0.000) 4.280 2.350 ( 3.707 -3.358 -0.000) 5.002 2.392 ( 2.051 0.524 -0.000) 2.117 2.433 ( -0.502 0.232 0.000) 0.553 2.560 ( -5.315 3.624 0.000) 6.433 2.831 ( -1.585 0.417 0.000) 1.639 2.845 ( -3.192 0.970 0.000) 3.336 2.878 ( 3.899 -1.833 -0.000) 4.309 3.066 ( 5.865 -9.855 -0.000) 11.468 3.238 ( -5.280 8.606 0.000) 10.097 3.395 ( 15.488 -2.189 -0.000) 15.642 3.691 ( -10.905 6.426 0.000) 12.658 3.988 ( -2.723 6.143 0.000) 6.720 4.219 ( -0.141 -5.124 -0.000) 5.126 4.378 ( -2.194 4.196 0.000) 4.735 5.349 ( 0.427 -1.141 -0.000) 1.218 5.397 ( -1.351 0.850 0.000) 1.596 5.659 ( 1.696 -0.483 -0.000) 1.764 5.704 ( 0.136 -0.070 -0.000) 0.153 5.832 ( 1.282 0.746 -0.000) 1.484 5.859 ( 1.967 2.296 0.000) 3.024 6.099 ( 4.449 -1.413 -0.000) 4.668 6.180 ( 0.593 -3.945 -0.000) 3.989 6.385 ( -2.747 -1.875 0.000) 3.326 6.459 ( 0.789 1.292 0.000) 1.514 6.627 ( 6.453 -3.689 -0.000) 7.433 7.028 ( -5.285 2.115 0.000) 5.692 7.261 ( -1.406 -4.129 -0.000) 4.362 7.382 ( 1.056 0.864 -0.000) 1.365 7.625 ( -1.729 -6.290 -0.000) 6.523 7.753 ( 0.212 -5.714 -0.000) 5.718 7.879 ( -3.386 1.220 0.000) 3.599 7.990 ( 4.137 2.401 -0.000) 4.783 8.041 ( -6.027 0.362 0.000) 6.038 8.194 ( 7.434 -1.849 -0.000) 7.660 8.464 ( -2.183 7.934 0.000) 8.229 8.584 ( 0.078 4.014 0.000) 4.015 9.042 ( -2.222 -3.598 -0.000) 4.228 9.135 ( -3.307 1.144 0.000) 3.499======================= Grid point 102 (33/59) =======================q-point: (-0.25 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.382 ( 14.616 -3.894 3.349) 15.493 1.519 ( 16.992 -8.747 4.577) 19.652 1.882 ( 0.809 -1.140 -0.980) 1.708 2.273 ( 0.785 -1.448 -2.878) 3.316 2.323 ( -0.761 0.147 -1.362) 1.568 2.424 ( -1.274 0.607 -1.440) 2.016 2.457 ( 2.796 0.173 5.456) 6.133 2.611 ( -2.879 0.849 1.659) 3.430 2.788 ( -1.773 -0.891 -2.968) 3.570 2.867 ( 6.630 -0.452 2.542) 7.115 2.928 ( -1.602 0.997 4.782) 5.141 3.005 ( -3.409 -2.981 4.858) 6.642 3.341 ( 9.803 1.975 1.214) 10.074 3.390 ( -1.060 2.829 -1.139) 3.228 3.778 ( -8.239 5.461 -0.075) 9.885 4.022 ( -1.781 -0.716 0.824) 2.089 4.138 ( -1.348 -4.347 -1.228) 4.714 4.456 ( -1.062 4.083 0.796) 4.293 5.318 ( 0.406 -0.929 -1.389) 1.720 5.407 ( -2.201 -0.442 0.280) 2.262 5.622 ( 0.116 0.428 -4.572) 4.593 5.670 ( 2.983 -0.142 -4.457) 5.365 5.817 ( 0.841 0.517 -2.281) 2.485 5.900 ( 2.210 1.006 -0.783) 2.552 6.037 ( 2.784 0.481 -6.328) 6.930 6.088 ( 4.952 -2.366 -2.234) 5.925 6.390 ( 2.785 -1.801 -0.151) 3.320 6.424 ( 1.215 -2.729 0.650) 3.057 6.632 ( -1.790 1.469 2.079) 3.112 7.006 ( -3.929 -0.301 -2.792) 4.829 7.249 ( -1.488 -0.134 1.671) 2.241 7.378 ( 1.791 -2.183 -0.090) 2.825 7.570 ( -1.538 -0.954 1.084) 2.109 7.677 ( 0.069 -5.995 2.165) 6.375 7.928 ( -5.193 1.711 2.470) 5.999 8.040 ( 3.031 2.138 1.170) 3.890 8.097 ( -7.674 0.320 5.884) 9.675 8.178 ( 10.545 -1.449 1.956) 10.822 8.578 ( -3.347 6.110 0.223) 6.970 8.620 ( 0.987 1.760 -0.629) 2.114 8.971 ( -3.095 -3.670 -1.408) 5.003 9.121 ( -2.778 0.828 -3.735) 4.728======================= Grid point 103 (34/59) =======================q-point: (-0.12 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.428 ( 11.085 0.000 6.108) 12.656 1.552 ( 17.057 0.000 8.517) 19.065 1.844 ( 1.820 -0.000 -3.468) 3.916 2.209 ( -3.624 -0.000 -5.541) 6.621 2.297 ( -4.974 -0.000 -0.840) 5.045 2.411 ( 2.958 -0.000 -0.766) 3.055 2.530 ( 1.337 0.000 3.060) 3.340 2.627 ( 0.799 0.000 0.182) 0.820 2.790 ( -3.478 0.000 4.404) 5.612 2.902 ( 6.457 0.000 2.184) 6.816 3.003 ( -1.146 0.000 6.377) 6.479 3.097 ( -3.737 0.000 7.646) 8.510 3.376 ( 13.811 0.000 1.251) 13.867 3.379 ( -5.266 -0.000 -1.846) 5.581 3.827 ( -4.052 0.000 0.094) 4.054 4.013 ( -5.885 -0.000 -4.789) 7.588 4.089 ( -1.228 0.000 3.188) 3.416 4.492 ( -0.105 -0.000 -0.309) 0.327 5.288 ( 1.188 -0.000 -1.822) 2.175 5.391 ( -2.407 -0.000 -1.702) 2.948 5.547 ( -0.753 -0.000 -6.619) 6.662 5.587 ( 1.871 -0.000 -4.569) 4.937 5.789 ( 2.629 -0.000 -3.787) 4.610 5.831 ( 1.411 -0.000 -5.018) 5.213 5.932 ( 1.851 -0.000 -7.284) 7.516 6.109 ( 4.496 0.000 3.731) 5.843 6.326 ( 9.018 -0.000 -1.900) 9.216 6.457 ( -3.635 0.000 3.447) 5.009 6.681 ( -2.627 0.000 2.343) 3.520 6.947 ( -3.507 -0.000 -5.641) 6.643 7.290 ( -0.872 0.000 3.538) 3.644 7.356 ( -0.199 0.000 1.880) 1.891 7.604 ( 0.321 0.000 0.837) 0.896 7.650 ( -1.254 0.000 2.229) 2.558 7.966 ( -2.200 0.000 0.372) 2.231 8.073 ( 1.697 0.000 1.296) 2.135 8.185 ( 1.567 0.000 5.148) 5.381 8.217 ( -0.865 0.000 3.837) 3.933 8.611 ( 0.991 -0.000 -0.494) 1.107 8.642 ( -2.201 0.000 0.495) 2.256 8.923 ( -3.163 -0.000 -0.856) 3.277 9.059 ( -1.089 -0.000 -5.040) 5.156======================= Grid point 108 (35/59) =======================q-point: ( 0.50 -0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 82Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.673 ( 4.482 -1.282 0.000) 4.662 1.673 ( -1.282 4.482 0.000) 4.662 2.135 ( 7.318 -9.195 -0.000) 11.752 2.135 ( -9.195 7.318 0.000) 11.752 2.410 ( -0.521 -1.794 0.000) 1.868 2.410 ( -1.794 -0.521 0.000) 1.868 2.449 ( 2.815 -1.765 -0.000) 3.322 2.449 ( -1.765 2.815 0.000) 3.322 2.805 ( -1.320 -1.544 0.000) 2.031 2.805 ( -1.544 -1.320 0.000) 2.031 2.995 ( 4.700 -3.737 -0.000) 6.004 2.995 ( -3.737 4.700 0.000) 6.004 3.405 ( 8.636 -12.422 -0.000) 15.129 3.405 ( -12.422 8.636 0.000) 15.129 3.737 ( 18.265 -4.546 -0.000) 18.822 3.737 ( -4.546 18.265 0.000) 18.822 4.292 ( -1.240 -2.502 0.000) 2.793 4.292 ( -2.502 -1.240 0.000) 2.793 5.370 ( -0.091 -0.264 0.000) 0.279 5.370 ( -0.264 -0.091 0.000) 0.279 5.690 ( 0.506 -0.592 0.000) 0.778 5.690 ( -0.592 0.506 0.000) 0.778 5.846 ( 1.794 1.722 0.000) 2.486 5.846 ( 1.722 1.794 0.000) 2.486 6.182 ( 0.408 -0.315 0.000) 0.516 6.182 ( -0.315 0.408 0.000) 0.516 6.406 ( -0.277 -1.255 0.000) 1.285 6.406 ( -1.255 -0.277 0.000) 1.285 6.846 ( 7.406 -7.149 -0.000) 10.293 6.846 ( -7.149 7.406 0.000) 10.293 7.337 ( 0.670 -4.714 -0.000) 4.761 7.337 ( -4.714 0.670 0.000) 4.761 7.705 ( -2.074 -5.600 0.000) 5.972 7.705 ( -5.600 -2.074 0.000) 5.972 7.922 ( 0.186 -5.291 -0.000) 5.294 7.922 ( -5.291 0.186 0.000) 5.294 8.136 ( 8.600 -3.501 -0.000) 9.285 8.136 ( -3.501 8.600 0.000) 9.285 8.488 ( 8.103 0.275 -0.000) 8.108 8.488 ( 0.275 8.103 0.000) 8.108 9.075 ( -0.402 -3.633 -0.000) 3.655 9.075 ( -3.633 -0.402 0.000) 3.655======================= Grid point 110 (36/59) =======================q-point: (-0.38 0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.614 ( 7.875 -3.438 -0.365) 8.601 1.755 ( 3.971 1.783 2.285) 4.917 1.997 ( 7.527 -8.521 0.137) 11.370 2.213 ( -6.395 3.575 -1.864) 7.560 2.312 ( -2.024 -1.936 -6.288) 6.883 2.376 ( -3.251 -0.133 -1.301) 3.504 2.494 ( 2.343 0.047 4.558) 5.125 2.540 ( -2.106 2.178 5.219) 6.035 2.792 ( -1.897 -2.456 1.455) 3.427 2.823 ( -3.246 0.597 3.296) 4.665 2.935 ( 2.403 -2.670 1.576) 3.922 3.110 ( -4.584 4.475 0.729) 6.448 3.273 ( 8.867 -6.205 2.817) 11.183 3.539 ( -7.916 8.126 0.997) 11.388 3.688 ( 18.425 -2.468 1.056) 18.619 3.943 ( -3.362 7.712 -0.091) 8.413 4.181 ( -2.426 -4.906 -3.656) 6.582 4.354 ( -3.186 2.987 3.183) 5.404 5.328 ( -0.434 -0.573 -2.189) 2.304 5.394 ( -1.382 -1.035 1.629) 2.374 5.638 ( 0.914 -1.548 -4.391) 4.745 5.677 ( -0.224 1.717 -4.552) 4.870 5.818 ( 1.910 1.924 -3.853) 4.711 5.913 ( 2.273 1.839 1.144) 3.139 6.068 ( 1.283 -0.279 -8.071) 8.177 6.173 ( 2.926 -0.437 -3.890) 4.887 6.396 ( -1.719 -1.925 3.979) 4.742 6.479 ( 0.375 1.368 3.894) 4.144 6.703 ( 6.266 -6.470 -3.676) 9.729 6.899 ( -6.715 4.584 -4.767) 9.425 7.276 ( -0.220 -5.326 2.721) 5.985 7.379 ( -2.623 1.355 2.397) 3.803 7.585 ( -3.514 -6.774 -0.730) 7.666 7.697 ( -6.631 -2.511 1.377) 7.223 7.893 ( -0.644 -3.374 4.381) 5.567 7.969 ( -6.527 0.041 5.120) 8.296 8.115 ( 7.724 -0.749 1.211) 7.855 8.250 ( -0.674 5.265 0.948) 5.392 8.519 ( 7.555 3.566 0.774) 8.390 8.593 ( 1.628 5.161 -0.009) 5.412 8.996 ( -1.638 -4.520 -1.923) 5.178 9.056 ( -4.085 0.718 -2.616) 4.904======================= Grid point 111 (37/59) =======================q-point: (-0.25 0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.577 ( 6.346 -1.892 1.130) 6.718 1.792 ( 8.855 -1.082 1.626) 9.068 1.908 ( 6.321 -3.323 -0.246) 7.145 2.148 ( -5.243 -1.618 -8.629) 10.226 2.219 ( -5.353 -0.855 -1.341) 5.584 2.387 ( -3.707 1.380 0.195) 3.960 2.554 ( 1.566 0.744 2.445) 2.998 2.640 ( -0.333 0.272 3.545) 3.571 2.771 ( 0.923 -1.940 3.244) 3.891 2.885 ( -2.076 0.133 4.236) 4.719 3.017 ( -2.675 2.619 8.426) 9.221 3.113 ( 1.359 -1.393 -0.855) 2.126 3.291 ( 2.041 -0.688 2.602) 3.378 3.635 ( 9.903 0.954 2.164) 10.181 3.738 ( 3.282 4.676 2.972) 6.440 3.937 ( -5.103 -1.672 -6.196) 8.199 4.084 ( -3.051 -2.761 0.350) 4.130 4.445 ( -2.356 3.299 1.262) 4.246 5.298 ( 0.237 0.540 -1.651) 1.754 5.381 ( -1.490 -2.332 -0.019) 2.767 5.536 ( 0.201 -0.655 -6.140) 6.178 5.606 ( 0.485 0.953 -7.082) 7.162 5.795 ( 2.147 2.885 -4.301) 5.606 5.889 ( 1.868 -2.206 -3.394) 4.458 5.959 ( 1.949 -0.189 -7.357) 7.613 6.135 ( 1.243 1.670 -1.546) 2.593 6.426 ( -1.627 -1.579 2.585) 3.439 6.493 ( 8.377 -3.231 0.352) 8.986 6.644 ( -0.724 0.644 2.664) 2.835 6.874 ( -4.247 3.050 -5.972) 7.937 7.272 ( -2.441 -2.267 5.003) 6.011 7.379 ( -1.996 -4.815 0.677) 5.256 7.543 ( -4.604 1.040 0.783) 4.784 7.672 ( -3.505 -3.769 2.055) 5.542 7.930 ( -1.925 -0.322 3.207) 3.754 8.045 ( -8.868 -0.546 4.854) 10.124 8.130 ( 5.951 -0.097 1.083) 6.049 8.320 ( 3.601 2.211 1.205) 4.394 8.601 ( 4.237 4.170 0.873) 6.008 8.643 ( 3.321 2.082 0.735) 3.988 8.906 ( -2.553 -3.792 -1.108) 4.704 9.026 ( -2.416 1.129 -3.184) 4.154======================= Grid point 112 (38/59) =======================q-point: (-0.12 -0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.595 ( 3.162 0.000 2.997) 4.357 1.737 ( 0.974 -0.000 -7.777) 7.838 1.868 ( -0.170 -0.000 -5.814) 5.816 2.030 ( 3.174 -0.000 -0.612) 3.233 2.227 ( -5.816 0.000 2.649) 6.391 2.397 ( -2.560 -0.000 -0.364) 2.586 2.588 ( -0.983 0.000 1.144) 1.508 2.632 ( 4.823 -0.000 -1.264) 4.985 2.840 ( -1.031 0.000 3.453) 3.604 2.980 ( -0.568 0.000 7.749) 7.770 3.062 ( -0.678 -0.000 -2.476) 2.567 3.200 ( -1.513 0.000 9.307) 9.429 3.296 ( 4.684 0.000 1.018) 4.793 3.662 ( 2.111 -0.000 -4.972) 5.401 3.748 ( -0.319 -0.000 -1.323) 1.361 3.858 ( 3.760 -0.000 -1.316) 3.983 4.118 ( -4.183 0.000 6.263) 7.532 4.467 ( -1.411 -0.000 -1.381) 1.974 5.287 ( 2.200 -0.000 -1.637) 2.742 5.339 ( -0.733 -0.000 -1.467) 1.640 5.454 ( 0.163 -0.000 -4.682) 4.684 5.534 ( -1.501 -0.000 -2.182) 2.648 5.747 ( 3.358 -0.000 -6.547) 7.358 5.818 ( 1.191 -0.000 -1.867) 2.214 5.859 ( 0.956 -0.000 -4.320) 4.424 6.136 ( -2.343 -0.000 -1.138) 2.605 6.398 ( -1.926 -0.000 -3.903) 4.352 6.507 ( 6.842 0.000 3.930) 7.891 6.710 ( 0.571 0.000 4.604) 4.639 6.814 ( -1.651 -0.000 -4.720) 5.000 7.324 ( -1.870 -0.000 -0.372) 1.907 7.375 ( -4.345 0.000 8.970) 9.967 7.556 ( -4.651 -0.000 -1.200) 4.803 7.666 ( -0.553 0.000 0.916) 1.070 7.946 ( -1.952 -0.000 -0.699) 2.074 8.090 ( -11.169 0.000 1.600) 11.283 8.141 ( 5.693 0.000 0.877) 5.761 8.350 ( 4.070 0.000 0.631) 4.118 8.632 ( 2.374 0.000 0.524) 2.431 8.694 ( 5.842 0.000 1.786) 6.109 8.873 ( -3.152 0.000 1.089) 3.335 8.995 ( -0.105 -0.000 -2.187) 2.190======================= Grid point 118 (39/59) =======================q-point: (-0.38 -0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.644 ( 0.563 0.563 -1.746) 1.919 1.840 ( 3.213 3.213 -1.423) 4.761 2.057 ( -1.055 -1.055 -1.289) 1.972 2.085 ( -3.532 -3.532 -8.103) 9.519 2.209 ( 0.500 0.500 0.558) 0.901 2.310 ( -2.759 -2.759 -0.108) 3.903 2.564 ( -0.612 -0.612 2.083) 2.255 2.618 ( 0.368 0.368 6.315) 6.336 2.828 ( -0.627 -0.627 2.805) 2.941 2.872 ( 0.741 0.741 7.113) 7.190 2.971 ( -0.600 -0.600 3.041) 3.157 3.069 ( -0.779 -0.779 -0.312) 1.145 3.421 ( 0.953 0.953 3.703) 3.941 3.543 ( 4.642 4.642 5.623) 8.644 3.840 ( -2.614 -2.614 -5.745) 6.832 3.920 ( 3.184 3.184 1.903) 4.889 4.075 ( -0.083 -0.083 -4.240) 4.241 4.382 ( -0.255 -0.255 3.669) 3.686 5.293 ( 0.158 0.158 -1.867) 1.881 5.389 ( -2.052 -2.052 1.249) 3.160 5.572 ( -0.274 -0.274 -5.896) 5.909 5.576 ( 0.605 0.605 -7.465) 7.514 5.787 ( 2.833 2.833 -4.867) 6.304 5.916 ( 0.422 0.422 -4.520) 4.560 5.986 ( 0.884 0.884 -4.240) 4.421 6.125 ( 0.312 0.312 -5.256) 5.275 6.426 ( -1.772 -1.772 2.755) 3.724 6.589 ( 2.286 2.286 7.067) 7.771 6.695 ( 0.602 0.602 -7.352) 7.401 6.751 ( -0.067 -0.067 -2.492) 2.494 7.281 ( -4.853 -4.853 3.477) 7.694 7.416 ( -1.201 -1.201 5.084) 5.360 7.480 ( -5.850 -5.850 -2.363) 8.604 7.660 ( -3.052 -3.052 2.724) 5.103 7.927 ( -2.568 -2.568 2.858) 4.621 7.974 ( -3.355 -3.355 4.733) 6.702 8.233 ( 1.799 1.799 1.014) 2.739 8.264 ( 4.098 4.098 1.514) 5.990 8.622 ( 4.378 4.378 -0.356) 6.202 8.646 ( 3.780 3.780 1.772) 5.632 8.953 ( -1.964 -1.964 -1.742) 3.279 8.963 ( -1.331 -1.331 -1.651) 2.504======================= Grid point 119 (40/59) =======================q-point: (-0.25 -0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.631 ( 0.960 -0.502 0.621) 1.249 1.731 ( -1.833 -0.446 -13.104) 13.239 1.837 ( -5.983 -5.202 -13.923) 16.022 2.102 ( 1.712 2.034 3.942) 4.755 2.216 ( 3.286 -4.334 3.341) 6.383 2.335 ( -3.658 2.646 1.364) 4.716 2.555 ( -3.672 -2.223 0.242) 4.299 2.710 ( 3.457 0.368 4.129) 5.398 2.831 ( 2.497 2.023 -1.167) 3.419 2.965 ( -1.375 -0.426 2.029) 2.487 3.060 ( 0.377 -0.427 4.895) 4.928 3.121 ( -1.737 3.907 9.875) 10.761 3.447 ( 7.508 -2.858 2.496) 8.412 3.591 ( -8.941 -5.031 -16.396) 19.341 3.742 ( 2.340 6.908 5.904) 9.384 3.963 ( 6.063 -0.184 2.440) 6.538 4.075 ( -1.862 -1.004 3.412) 4.014 4.428 ( -1.355 1.301 0.260) 1.896 5.287 ( 0.877 1.727 -0.777) 2.087 5.370 ( -0.710 -3.166 0.906) 3.369 5.464 ( 1.783 -0.073 -5.489) 5.772 5.509 ( -1.098 1.185 -4.540) 4.819 5.762 ( 3.003 3.211 -4.949) 6.620 5.835 ( -0.037 -0.167 -5.204) 5.207 5.917 ( 2.020 -3.704 -2.731) 5.026 6.068 ( -3.966 1.326 -3.510) 5.460 6.373 ( -3.376 -2.521 -6.186) 7.485 6.622 ( 6.494 -0.171 0.331) 6.505 6.722 ( 1.399 1.159 6.192) 6.453 6.774 ( 0.401 3.427 -0.548) 3.494 7.269 ( -7.988 -4.554 3.321) 9.776 7.373 ( -1.650 -4.366 3.275) 5.702 7.478 ( -4.574 0.202 1.809) 4.923 7.662 ( -1.737 -1.385 1.638) 2.760 7.915 ( -2.888 -1.074 -0.806) 3.185 7.970 ( -6.246 -2.313 0.152) 6.663 8.238 ( 5.520 -0.493 0.301) 5.550 8.360 ( 2.093 4.224 0.643) 4.757 8.662 ( 3.449 1.467 0.502) 3.782 8.731 ( 2.498 3.951 1.976) 5.075 8.891 ( 1.307 -3.982 1.136) 4.342 8.971 ( -1.587 1.752 -0.234) 2.376======================= Grid point 120 (41/59) =======================q-point: (-0.12 -0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.511 ( -5.845 -0.000 -16.033) 17.065 1.539 ( -8.593 -0.000 -16.606) 18.698 1.671 ( -0.696 0.000 3.065) 3.143 2.144 ( -4.921 -0.000 -2.194) 5.387 2.241 ( 5.167 0.000 5.602) 7.621 2.375 ( -0.903 0.000 1.185) 1.490 2.520 ( -5.391 -0.000 -2.383) 5.894 2.732 ( 7.172 -0.000 -0.398) 7.183 2.877 ( 1.101 0.000 1.092) 1.551 2.919 ( -2.128 -0.000 -2.535) 3.309 3.173 ( 3.228 0.000 5.828) 6.662 3.282 ( -9.182 -0.000 -16.538) 18.916 3.321 ( -0.463 0.000 9.267) 9.279 3.419 ( 6.970 -0.000 -0.965) 7.037 3.869 ( 3.590 0.000 2.278) 4.252 3.993 ( 6.270 0.000 4.538) 7.740 4.153 ( -3.597 0.000 5.816) 6.838 4.419 ( -1.790 -0.000 -1.773) 2.520 5.295 ( 2.499 -0.000 -2.156) 3.300 5.341 ( -0.228 0.000 1.536) 1.552 5.422 ( 1.647 -0.000 -0.832) 1.845 5.499 ( -2.679 0.000 2.474) 3.646 5.709 ( 3.576 -0.000 -5.494) 6.555 5.785 ( -0.906 -0.000 -1.514) 1.764 5.846 ( 1.595 -0.000 -1.430) 2.142 6.046 ( -6.207 -0.000 -1.463) 6.377 6.219 ( -5.583 -0.000 -10.413) 11.815 6.643 ( 6.559 0.000 1.132) 6.655 6.780 ( 2.020 -0.000 -0.371) 2.053 6.844 ( 2.490 0.000 7.519) 7.920 7.230 ( -7.390 -0.000 -1.969) 7.648 7.464 ( -3.166 0.000 9.180) 9.711 7.485 ( -2.282 -0.000 -0.526) 2.342 7.665 ( 0.082 0.000 0.588) 0.594 7.873 ( -4.342 -0.000 -3.338) 5.476 7.930 ( -8.889 -0.000 -2.144) 9.144 8.230 ( 4.528 -0.000 -1.040) 4.646 8.395 ( 3.445 0.000 0.204) 3.451 8.697 ( 3.146 0.000 2.424) 3.971 8.782 ( 2.794 -0.000 -0.551) 2.847 8.893 ( 1.196 0.000 3.785) 3.970 8.985 ( 0.156 0.000 0.278) 0.319======================= Grid point 127 (42/59) =======================q-point: (-0.25 -0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.442 ( -3.211 -3.211 -18.756) 19.298 1.495 ( -6.419 -6.419 -18.121) 20.268 1.668 ( -0.254 -0.254 3.273) 3.293 2.092 ( -2.501 -2.501 -5.198) 6.287 2.313 ( 0.851 0.851 3.082) 3.309 2.346 ( 0.790 0.790 2.881) 3.090 2.475 ( -4.119 -4.119 -2.478) 6.330 2.813 ( 2.697 2.697 -4.230) 5.696 2.842 ( 2.583 2.583 0.935) 3.771 2.934 ( 0.657 0.657 3.227) 3.358 3.183 ( -3.268 -3.268 -12.863) 13.668 3.246 ( -0.785 -0.785 4.138) 4.284 3.266 ( 1.755 1.755 9.722) 10.033 3.506 ( 0.464 0.464 -2.684) 2.763 3.885 ( 5.647 5.647 2.898) 8.495 4.061 ( -0.267 -0.267 6.162) 6.174 4.107 ( -1.354 -1.354 4.614) 4.996 4.403 ( -0.742 -0.742 -2.285) 2.514 5.299 ( 1.588 1.588 -0.355) 2.273 5.363 ( -2.080 -2.080 -0.923) 3.083 5.440 ( 1.705 1.705 0.545) 2.473 5.469 ( 0.016 0.016 0.831) 0.832 5.738 ( 3.169 3.169 -4.896) 6.637 5.771 ( -0.729 -0.729 -2.067) 2.310 5.905 ( -1.162 -1.162 -1.024) 1.936 5.953 ( -2.520 -2.520 -3.348) 4.890 6.178 ( -3.745 -3.745 -10.915) 12.133 6.716 ( 4.566 4.566 0.835) 6.511 6.773 ( 2.349 2.349 0.913) 3.445 6.875 ( 0.505 0.505 6.824) 6.861 7.162 ( -6.473 -6.473 -1.451) 9.269 7.437 ( -2.049 -2.049 10.097) 10.504 7.468 ( -0.852 -0.852 0.690) 1.389 7.671 ( -0.256 -0.256 1.710) 1.748 7.828 ( -2.461 -2.461 -5.019) 6.107 7.863 ( -4.419 -4.419 -3.431) 7.129 8.268 ( 1.133 1.133 -2.098) 2.640 8.426 ( 3.998 3.998 0.746) 5.703 8.724 ( 2.408 2.408 1.944) 3.921 8.773 ( 0.215 0.215 2.285) 2.305 8.938 ( 0.382 0.382 1.279) 1.388 8.972 ( 0.391 0.391 1.598) 1.691======================= Grid point 128 (43/59) =======================q-point: (-0.12 -0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.126 ( -7.214 -0.000 -21.211) 22.404 1.134 ( -7.881 -0.000 -20.662) 22.114 1.734 ( -0.220 0.000 5.519) 5.524 1.859 ( -10.373 -0.000 -22.217) 24.519 2.351 ( 1.202 0.000 1.502) 1.923 2.387 ( -0.097 0.000 0.950) 0.955 2.405 ( -2.596 -0.000 -1.509) 3.003 2.779 ( 2.815 -0.000 -2.626) 3.850 2.807 ( -0.791 -0.000 -3.803) 3.884 2.950 ( -2.908 -0.000 -9.047) 9.503 3.064 ( 7.677 0.000 6.745) 10.219 3.350 ( 4.977 0.000 3.161) 5.896 3.409 ( 1.443 0.000 0.710) 1.608 3.467 ( -3.178 0.000 6.652) 7.373 3.930 ( 3.020 -0.000 -1.677) 3.454 4.131 ( 4.450 0.000 3.008) 5.371 4.185 ( -0.756 0.000 4.111) 4.180 4.346 ( -4.509 -0.000 -2.506) 5.159 5.297 ( 1.363 -0.000 -1.722) 2.197 5.323 ( -2.001 -0.000 -1.027) 2.249 5.505 ( 2.953 0.000 6.417) 7.064 5.544 ( -1.695 0.000 7.808) 7.990 5.691 ( 3.288 -0.000 -4.288) 5.404 5.761 ( -1.375 0.000 0.859) 1.621 5.852 ( 1.782 -0.000 -1.169) 2.131 5.933 ( -6.415 -0.000 -0.233) 6.420 5.986 ( -4.736 -0.000 -9.248) 10.390 6.751 ( 7.330 -0.000 -0.778) 7.372 6.809 ( 1.860 -0.000 -0.439) 1.911 6.975 ( 0.239 0.000 7.282) 7.286 7.076 ( -7.644 -0.000 -2.882) 8.169 7.450 ( 0.435 -0.000 -2.473) 2.511 7.559 ( 3.444 0.000 2.166) 4.068 7.703 ( -4.556 -0.000 -6.242) 7.728 7.710 ( 0.369 0.000 2.182) 2.213 7.813 ( -10.087 0.000 6.101) 11.789 8.232 ( 1.317 -0.000 -3.619) 3.852 8.464 ( 4.019 0.000 0.276) 4.028 8.784 ( 2.757 0.000 2.796) 3.927 8.802 ( 1.344 0.000 0.541) 1.449 8.949 ( 0.146 0.000 0.602) 0.619 8.999 ( -0.181 0.000 1.509) 1.519======================= Grid point 136 (44/59) =======================q-point: (-0.12 -0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.725 ( -0.000 -0.000 -23.958) 23.958 0.725 ( -0.000 -0.000 -23.958) 23.958 1.285 ( -0.000 -0.000 -38.780) 38.780 1.819 ( 0.000 0.000 5.846) 5.846 2.348 ( -0.000 -0.000 -0.327) 0.327 2.400 ( 0.000 0.000 0.494) 0.494 2.400 ( 0.000 0.000 0.494) 0.494 2.760 ( -0.000 -0.000 -1.987) 1.987 2.760 ( -0.000 -0.000 -1.987) 1.987 2.867 ( -0.000 -0.000 -1.755) 1.755 3.168 ( -0.000 -0.000 -3.648) 3.648 3.437 ( 0.000 0.000 6.038) 6.038 3.498 ( 0.000 0.000 4.831) 4.831 3.498 ( 0.000 0.000 4.831) 4.831 3.912 ( -0.000 -0.000 -2.496) 2.496 4.185 ( -0.000 -0.000 -8.088) 8.088 4.242 ( 0.000 0.000 2.439) 2.439 4.242 ( 0.000 0.000 2.439) 2.439 5.282 ( -0.000 -0.000 -1.379) 1.379 5.282 ( -0.000 -0.000 -1.379) 1.379 5.650 ( -0.000 -0.000 -3.773) 3.773 5.658 ( 0.000 0.000 8.370) 8.370 5.658 ( 0.000 0.000 8.370) 8.370 5.774 ( 0.000 0.000 1.978) 1.978 5.796 ( -0.000 -0.000 -8.291) 8.291 5.900 ( 0.000 0.000 3.597) 3.597 5.900 ( 0.000 0.000 3.597) 3.597 6.805 ( -0.000 -0.000 -2.151) 2.151 6.805 ( -0.000 -0.000 -2.151) 2.151 6.954 ( -0.000 -0.000 -3.187) 3.187 7.084 ( 0.000 0.000 7.542) 7.542 7.418 ( -0.000 -0.000 -3.175) 3.175 7.532 ( -0.000 -0.000 -8.664) 8.664 7.532 ( -0.000 -0.000 -8.664) 8.664 7.767 ( 0.000 0.000 2.791) 2.791 7.928 ( 0.000 0.000 18.786) 18.786 8.181 ( -0.000 -0.000 -4.282) 4.282 8.495 ( -0.000 -0.000 -0.213) 0.213 8.850 ( 0.000 0.000 2.441) 2.441 8.850 ( 0.000 0.000 2.441) 2.441 8.900 ( -0.000 -0.000 -5.205) 5.205 9.015 ( 0.000 0.000 1.159) 1.159======================= Grid point 155 (45/59) =======================q-point: ( 0.25 -0.75 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 46Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.693 ( -0.173 -0.173 0.000) 0.244 1.693 ( 0.173 0.173 0.000) 0.244 2.202 ( -1.088 -1.088 0.000) 1.538 2.202 ( 1.088 1.088 0.000) 1.538 2.240 ( -3.021 -3.021 -0.000) 4.273 2.240 ( 3.021 3.021 -0.000) 4.273 2.641 ( -3.819 -3.819 0.000) 5.401 2.641 ( 3.819 3.819 0.000) 5.401 2.805 ( -1.337 -1.337 0.000) 1.890 2.805 ( 1.337 1.337 0.000) 1.890 3.203 ( -3.044 -3.044 0.000) 4.305 3.203 ( 3.044 3.044 0.000) 4.305 3.377 ( -2.724 -2.724 0.000) 3.852 3.377 ( 2.724 2.724 0.000) 3.852 3.969 ( -3.602 -3.602 -0.000) 5.095 3.969 ( 3.602 3.602 -0.000) 5.095 4.197 ( -4.662 -4.662 0.000) 6.593 4.197 ( 4.662 4.662 0.000) 6.593 5.273 ( -0.622 -0.622 0.000) 0.880 5.273 ( 0.622 0.622 0.000) 0.880 5.582 ( -0.454 -0.454 0.000) 0.642 5.582 ( 0.454 0.454 0.000) 0.642 5.634 ( -2.606 -2.606 0.000) 3.686 5.634 ( 2.606 2.606 0.000) 3.686 5.993 ( -0.845 -0.845 0.000) 1.194 5.993 ( 0.845 0.845 0.000) 1.194 6.588 ( -3.547 -3.547 0.000) 5.016 6.588 ( 3.547 3.547 0.000) 5.016 6.634 ( -1.182 -1.182 0.000) 1.672 6.634 ( 1.182 1.182 0.000) 1.672 7.566 ( -0.184 -0.184 0.000) 0.261 7.566 ( 0.184 0.184 -0.000) 0.261 7.631 ( -1.262 -1.262 0.000) 1.784 7.631 ( 1.262 1.262 0.000) 1.784 8.223 ( -4.500 -4.500 -0.000) 6.363 8.223 ( 4.500 4.500 0.000) 6.363 8.282 ( -0.732 -0.732 0.000) 1.036 8.282 ( 0.732 0.732 0.000) 1.036 8.385 ( -5.512 -5.512 0.000) 7.795 8.385 ( 5.512 5.512 0.000) 7.795 8.922 ( -0.179 -0.179 0.000) 0.253 8.922 ( 0.179 0.179 0.000) 0.253======================= Grid point 162 (46/59) =======================q-point: (-0.25 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 95Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.321 ( 16.921 -0.000 -0.000) 16.921 1.406 ( 20.611 -0.000 -0.000) 20.611 1.878 ( 0.429 -0.000 -0.000) 0.429 2.295 ( 6.265 -0.000 -0.000) 6.265 2.325 ( -0.882 0.000 0.000) 0.882 2.406 ( 2.540 -0.000 -0.000) 2.540 2.444 ( -2.318 0.000 0.000) 2.318 2.609 ( -3.246 0.000 0.000) 3.246 2.830 ( 15.984 -0.000 -0.000) 15.984 2.857 ( -4.038 0.000 0.000) 4.038 2.870 ( -5.890 0.000 0.000) 5.890 2.941 ( -9.577 0.000 0.000) 9.577 3.339 ( 18.111 -0.000 -0.000) 18.111 3.439 ( -9.647 0.000 0.000) 9.647 3.828 ( -9.721 0.000 0.000) 9.721 3.987 ( -0.359 0.000 0.000) 0.359 4.118 ( -0.307 0.000 0.000) 0.307 4.486 ( -0.764 0.000 0.000) 0.764 5.319 ( 0.496 -0.000 -0.000) 0.496 5.404 ( -2.873 0.000 0.000) 2.873 5.662 ( -2.057 0.000 0.000) 2.057 5.706 ( 7.656 -0.000 -0.000) 7.656 5.838 ( -1.708 0.000 0.000) 1.708 5.908 ( 5.164 -0.000 -0.000) 5.164 6.091 ( 2.469 -0.000 -0.000) 2.469 6.098 ( 5.120 -0.000 -0.000) 5.120 6.357 ( -2.577 0.000 0.000) 2.577 6.416 ( 6.045 -0.000 -0.000) 6.045 6.626 ( -3.147 0.000 0.000) 3.147 7.011 ( -3.515 0.000 0.000) 3.515 7.262 ( -0.591 0.000 0.000) 0.591 7.348 ( 1.311 -0.000 -0.000) 1.311 7.577 ( 2.269 -0.000 -0.000) 2.269 7.594 ( -3.322 0.000 0.000) 3.322 7.906 ( -8.102 0.000 0.000) 8.102 8.050 ( -1.595 0.000 0.000) 1.595 8.065 ( -4.437 0.000 0.000) 4.437 8.146 ( 15.029 -0.000 -0.000) 15.029 8.633 ( 1.022 -0.000 -0.000) 1.022 8.636 ( -4.431 0.000 0.000) 4.431 8.947 ( -3.368 0.000 0.000) 3.368 9.158 ( -3.457 0.000 0.000) 3.457======================= Grid point 170 (47/59) =======================q-point: (-0.38 0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.565 ( 12.217 -2.775 -0.000) 12.529 1.723 ( 13.337 -2.950 -0.000) 13.659 1.900 ( 2.367 -3.348 -0.000) 4.100 2.282 ( -3.932 2.141 0.000) 4.477 2.340 ( 0.149 -1.323 -0.000) 1.331 2.393 ( -2.981 -0.493 0.000) 3.022 2.435 ( 0.693 -0.186 -0.000) 0.717 2.537 ( -4.270 2.715 0.000) 5.060 2.766 ( -6.480 -0.485 0.000) 6.498 2.785 ( -6.464 -0.596 0.000) 6.491 2.888 ( 2.696 -1.978 -0.000) 3.344 3.106 ( 12.790 -3.071 -0.000) 13.154 3.266 ( -5.244 5.142 0.000) 7.345 3.619 ( 3.254 1.934 -0.000) 3.786 3.676 ( 9.100 3.378 -0.000) 9.706 3.985 ( -2.857 -1.305 0.000) 3.141 4.126 ( -1.819 -4.517 -0.000) 4.870 4.409 ( -4.013 5.436 0.000) 6.757 5.328 ( -0.597 -1.337 -0.000) 1.464 5.369 ( -2.404 -0.522 0.000) 2.460 5.653 ( 0.236 -1.026 -0.000) 1.053 5.758 ( 0.914 3.492 0.000) 3.610 5.845 ( 2.658 -1.719 -0.000) 3.166 5.942 ( 2.391 2.919 0.000) 3.773 6.141 ( 3.283 -0.800 -0.000) 3.379 6.180 ( 3.983 -0.517 -0.000) 4.016 6.341 ( 0.277 -0.574 -0.000) 0.637 6.474 ( -1.468 1.001 0.000) 1.777 6.641 ( 4.814 -4.754 -0.000) 6.766 6.964 ( -4.502 -0.020 0.000) 4.502 7.225 ( -0.386 1.235 0.000) 1.294 7.382 ( -1.927 -1.946 -0.000) 2.739 7.498 ( -5.851 -1.686 0.000) 6.090 7.620 ( -6.624 -5.435 0.000) 8.568 7.824 ( -2.357 -1.104 0.000) 2.602 7.948 ( -5.814 1.402 0.000) 5.981 8.109 ( 6.586 0.470 -0.000) 6.602 8.298 ( 4.305 2.232 -0.000) 4.849 8.579 ( 5.086 4.992 -0.000) 7.126 8.645 ( 1.874 1.687 -0.000) 2.521 8.934 ( -3.195 -4.916 -0.000) 5.863 9.090 ( -4.792 0.929 0.000) 4.882======================= Grid point 171 (48/59) =======================q-point: (-0.25 0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.547 ( 11.088 0.000 0.611) 11.105 1.720 ( 16.987 0.000 3.460) 17.336 1.889 ( 1.366 0.000 0.820) 1.593 2.235 ( -3.259 -0.000 -5.340) 6.255 2.288 ( -3.676 -0.000 -6.561) 7.521 2.390 ( -3.506 0.000 0.814) 3.600 2.500 ( 1.765 0.000 6.055) 6.307 2.587 ( -2.451 0.000 3.733) 4.466 2.722 ( -4.137 -0.000 -1.388) 4.364 2.846 ( -5.803 0.000 3.308) 6.679 2.908 ( -1.755 0.000 6.448) 6.683 3.088 ( 13.678 0.000 0.756) 13.699 3.303 ( -6.071 -0.000 -0.938) 6.143 3.623 ( 13.341 -0.000 0.117) 13.342 3.744 ( 1.000 0.000 2.735) 2.913 3.961 ( -4.014 0.000 -0.092) 4.015 4.072 ( -2.909 -0.000 -2.549) 3.868 4.461 ( -3.096 0.000 0.918) 3.229 5.314 ( -0.343 -0.000 -0.470) 0.582 5.364 ( -2.476 0.000 -0.026) 2.476 5.610 ( 0.019 -0.000 -4.377) 4.377 5.729 ( 1.200 -0.000 -7.011) 7.113 5.838 ( 2.864 0.000 0.566) 2.919 5.935 ( 1.687 -0.000 -4.160) 4.489 6.083 ( 2.649 -0.000 -7.134) 7.610 6.157 ( 4.746 -0.000 -0.897) 4.830 6.368 ( -0.670 0.000 3.104) 3.176 6.474 ( 5.070 -0.000 -0.661) 5.113 6.612 ( -0.381 0.000 1.382) 1.434 6.953 ( -3.256 -0.000 -1.565) 3.613 7.238 ( -1.506 -0.000 -1.225) 1.941 7.330 ( -2.952 0.000 -0.073) 2.953 7.549 ( -6.474 0.000 1.394) 6.623 7.574 ( -3.298 0.000 3.710) 4.964 7.863 ( -3.613 0.000 5.245) 6.369 7.982 ( -6.742 0.000 2.957) 7.362 8.118 ( 5.930 0.000 0.664) 5.967 8.321 ( 6.173 0.000 0.836) 6.229 8.634 ( 3.644 0.000 0.249) 3.653 8.650 ( 2.872 0.000 0.195) 2.879 8.883 ( -4.091 -0.000 -0.873) 4.183 9.079 ( -3.944 -0.000 -2.389) 4.611======================= Grid point 177 (49/59) =======================q-point: ( 0.50 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 87Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.741 ( 4.037 1.688 0.000) 4.376 1.741 ( 1.688 4.037 0.000) 4.376 2.119 ( 7.993 -7.766 -0.000) 11.145 2.119 ( -7.766 7.993 0.000) 11.145 2.366 ( -1.249 -2.037 0.000) 2.389 2.366 ( -2.037 -1.249 0.000) 2.389 2.450 ( 0.062 -1.253 0.000) 1.255 2.450 ( -1.253 0.062 0.000) 1.255 2.728 ( -3.792 -3.935 0.000) 5.465 2.728 ( -3.935 -3.792 0.000) 5.465 3.028 ( 5.636 -1.779 0.000) 5.910 3.028 ( -1.779 5.636 0.000) 5.910 3.410 ( 7.829 -3.943 0.000) 8.766 3.410 ( -3.943 7.829 0.000) 8.766 3.900 ( 8.069 -2.408 -0.000) 8.420 3.900 ( -2.408 8.069 0.000) 8.420 4.236 ( 1.066 -2.880 0.000) 3.071 4.236 ( -2.880 1.066 0.000) 3.071 5.344 ( -1.375 -1.577 0.000) 2.092 5.344 ( -1.577 -1.375 0.000) 2.092 5.697 ( 2.040 -1.310 -0.000) 2.425 5.697 ( -1.310 2.040 0.000) 2.425 5.909 ( 2.588 1.902 0.000) 3.212 5.909 ( 1.902 2.588 0.000) 3.212 6.194 ( 1.148 0.985 0.000) 1.513 6.194 ( 0.985 1.148 0.000) 1.513 6.396 ( 0.646 -0.438 0.000) 0.780 6.396 ( -0.438 0.646 0.000) 0.780 6.831 ( 5.377 -7.364 -0.000) 9.118 6.831 ( -7.364 5.377 0.000) 9.118 7.281 ( 0.408 -3.420 0.000) 3.444 7.281 ( -3.420 0.408 0.000) 3.444 7.547 ( -5.387 -7.539 0.000) 9.266 7.547 ( -7.539 -5.387 0.000) 9.266 7.859 ( 0.424 -3.554 -0.000) 3.579 7.859 ( -3.554 0.424 0.000) 3.579 8.225 ( 7.165 -0.457 -0.000) 7.180 8.225 ( -0.457 7.165 0.000) 7.180 8.625 ( 6.006 2.810 -0.000) 6.631 8.625 ( 2.810 6.006 0.000) 6.631 8.996 ( -0.059 -6.005 -0.000) 6.006 8.996 ( -6.005 -0.059 0.000) 6.006======================= Grid point 179 (50/59) =======================q-point: (-0.38 0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.685 ( 5.529 -0.618 -3.435) 6.539 1.865 ( 4.443 3.740 3.702) 6.887 2.014 ( 9.383 -5.750 0.592) 11.021 2.176 ( -3.955 1.512 -5.081) 6.614 2.247 ( -2.441 -1.691 -8.412) 8.921 2.319 ( -4.698 1.123 -1.081) 4.950 2.508 ( -0.500 -0.458 5.199) 5.243 2.531 ( -2.192 1.191 6.060) 6.553 2.686 ( -4.563 -4.026 4.677) 7.675 2.757 ( -5.682 -0.835 7.643) 9.560 2.968 ( 6.769 -1.743 -0.889) 7.046 3.130 ( -3.395 5.343 -2.488) 6.802 3.354 ( 10.695 -2.496 2.327) 11.227 3.576 ( -3.275 7.202 3.776) 8.767 3.860 ( 2.726 -1.488 -2.363) 3.903 3.929 ( -2.501 -1.138 -0.176) 2.753 4.112 ( 5.202 -4.177 -3.294) 7.440 4.364 ( -3.680 5.086 2.859) 6.898 5.308 ( -0.965 -0.677 -0.660) 1.351 5.340 ( -2.411 -1.576 0.893) 3.016 5.637 ( 2.146 -1.258 -4.318) 4.983 5.699 ( -1.683 2.178 -4.948) 5.662 5.887 ( 3.670 1.284 -2.625) 4.691 5.949 ( 0.857 0.652 -1.785) 2.084 6.109 ( 2.167 1.215 -8.169) 8.539 6.205 ( 1.438 -0.153 -4.398) 4.630 6.369 ( 0.305 0.034 2.255) 2.275 6.506 ( 0.594 0.852 6.798) 6.877 6.702 ( 6.368 -5.117 -3.070) 8.727 6.870 ( -5.258 3.927 -2.784) 7.128 7.210 ( -1.585 -1.847 -1.625) 2.927 7.329 ( -3.381 -2.869 1.103) 4.569 7.421 ( -7.879 -2.776 1.546) 8.496 7.547 ( -5.651 -3.353 5.342) 8.468 7.846 ( -0.438 -1.760 3.711) 4.131 7.895 ( -4.229 0.502 2.718) 5.053 8.222 ( 7.378 -0.037 0.370) 7.387 8.329 ( 0.840 4.884 1.061) 5.068 8.664 ( 3.730 1.308 -0.261) 3.961 8.695 ( 4.222 4.581 0.446) 6.246 8.893 ( -0.573 -6.431 -0.700) 6.495 9.000 ( -5.307 1.381 -1.135) 5.600======================= Grid point 180 (51/59) =======================q-point: (-0.25 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.637 ( 3.396 -0.000 -2.031) 3.957 1.884 ( 4.126 -0.000 -6.256) 7.495 1.973 ( 1.816 -0.000 -6.060) 6.326 2.095 ( 1.108 -0.000 -1.437) 1.815 2.135 ( -2.084 -0.000 -1.265) 2.438 2.342 ( -3.829 0.000 0.818) 3.915 2.532 ( -4.252 0.000 0.638) 4.300 2.643 ( -0.377 0.000 5.809) 5.821 2.776 ( 1.384 0.000 10.743) 10.832 2.867 ( -0.337 0.000 4.642) 4.654 2.992 ( -1.434 0.000 7.791) 7.922 3.104 ( -2.428 -0.000 -4.973) 5.534 3.386 ( 10.864 0.000 3.288) 11.351 3.705 ( 0.307 0.000 5.663) 5.671 3.753 ( -6.168 -0.000 -9.888) 11.654 3.960 ( -2.574 0.000 4.442) 5.134 4.018 ( 7.611 -0.000 -3.720) 8.471 4.434 ( -2.392 0.000 1.442) 2.793 5.305 ( -0.421 0.000 0.331) 0.536 5.332 ( -1.941 0.000 0.276) 1.961 5.548 ( 2.397 -0.000 -6.166) 6.616 5.619 ( -0.265 -0.000 -7.459) 7.464 5.872 ( 2.722 -0.000 -2.689) 3.826 5.888 ( 2.429 -0.000 -4.718) 5.306 5.978 ( 0.897 -0.000 -9.411) 9.453 6.136 ( -2.436 -0.000 -4.418) 5.046 6.397 ( -0.332 0.000 0.504) 0.603 6.599 ( 7.753 0.000 3.427) 8.476 6.645 ( 1.304 0.000 2.206) 2.563 6.857 ( -2.456 -0.000 -4.348) 4.994 7.187 ( -7.257 0.000 1.988) 7.524 7.297 ( -1.332 0.000 1.410) 1.940 7.455 ( -8.029 0.000 2.164) 8.316 7.602 ( -2.392 0.000 4.704) 5.277 7.895 ( -2.232 0.000 3.414) 4.079 7.933 ( -5.012 0.000 1.945) 5.376 8.229 ( 6.796 0.000 0.463) 6.812 8.384 ( 2.453 0.000 1.003) 2.650 8.662 ( 2.230 -0.000 -0.210) 2.240 8.770 ( 5.909 0.000 1.050) 6.002 8.816 ( -2.309 0.000 0.550) 2.373 8.995 ( -3.152 -0.000 -1.055) 3.324======================= Grid point 187 (52/59) =======================q-point: (-0.38 -0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.665 ( 0.749 0.749 -3.428) 3.587 1.912 ( 1.388 1.388 -10.565) 10.746 1.979 ( -3.043 -3.043 -13.683) 14.344 2.061 ( 0.996 0.996 2.992) 3.307 2.247 ( 1.454 1.454 3.121) 3.738 2.249 ( -0.616 -0.616 0.954) 1.292 2.490 ( -3.937 -3.937 0.158) 5.570 2.636 ( 1.164 1.164 8.061) 8.227 2.798 ( -0.911 -0.911 11.910) 11.980 2.847 ( -2.350 -2.350 12.182) 12.627 3.013 ( 2.498 2.498 -2.664) 4.424 3.058 ( 0.045 0.045 -2.634) 2.635 3.519 ( 5.507 5.507 2.266) 8.111 3.660 ( 1.349 1.349 3.673) 4.139 3.708 ( -3.016 -3.016 -6.819) 8.043 3.903 ( -4.243 -4.243 2.537) 6.515 4.126 ( 2.006 2.006 -4.182) 5.053 4.402 ( 1.468 1.468 2.804) 3.488 5.294 ( -0.067 -0.067 0.196) 0.217 5.323 ( -1.933 -1.933 1.266) 3.013 5.589 ( 1.055 1.055 -6.151) 6.330 5.598 ( 0.686 0.686 -6.603) 6.674 5.879 ( 3.106 3.106 -4.249) 6.112 5.921 ( 0.422 0.422 -4.169) 4.211 5.995 ( -0.591 -0.591 -7.849) 7.893 6.103 ( -1.558 -1.558 -6.949) 7.291 6.399 ( -0.121 -0.121 -0.962) 0.977 6.632 ( 0.550 0.550 7.747) 7.786 6.741 ( 2.589 2.589 -4.210) 5.579 6.783 ( 1.830 1.830 -0.098) 2.590 7.122 ( -5.838 -5.838 -0.600) 8.278 7.316 ( -4.430 -4.430 0.744) 6.309 7.365 ( -1.857 -1.857 4.946) 5.600 7.584 ( -1.693 -1.693 5.328) 5.841 7.880 ( -0.933 -0.933 1.671) 2.129 7.894 ( -1.901 -1.901 2.420) 3.617 8.295 ( 2.077 2.077 -0.405) 2.965 8.393 ( 4.140 4.140 1.906) 6.158 8.705 ( 1.153 1.153 -0.623) 1.746 8.719 ( 0.813 0.813 0.674) 1.332 8.898 ( -1.303 -1.303 0.444) 1.896 8.939 ( -0.120 -0.120 0.707) 0.727======================= Grid point 188 (53/59) =======================q-point: (-0.25 -0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.639 ( 0.552 -0.000 -0.677) 0.874 1.699 ( -2.171 -0.000 -17.052) 17.190 1.712 ( -3.997 -0.000 -17.126) 17.586 2.116 ( -0.927 0.000 0.619) 1.115 2.259 ( 5.811 0.000 3.668) 6.871 2.326 ( -1.415 0.000 2.495) 2.868 2.453 ( -5.768 0.000 -0.120) 5.769 2.779 ( 4.301 0.000 8.616) 9.630 2.900 ( 2.936 -0.000 -1.453) 3.276 2.931 ( -1.342 0.000 0.090) 1.345 3.069 ( 0.850 0.000 8.414) 8.457 3.102 ( -3.297 0.000 12.276) 12.711 3.429 ( -6.452 -0.000 -17.919) 19.045 3.563 ( 8.291 -0.000 -2.001) 8.530 3.848 ( 3.587 0.000 8.919) 9.613 3.938 ( -5.935 0.000 7.402) 9.487 4.076 ( 1.880 -0.000 -2.585) 3.197 4.431 ( 0.357 -0.000 -0.772) 0.851 5.314 ( -0.239 0.000 1.418) 1.439 5.320 ( -0.893 0.000 1.002) 1.342 5.501 ( 2.575 -0.000 -5.374) 5.959 5.520 ( 0.253 -0.000 -5.688) 5.693 5.830 ( -0.173 -0.000 -6.447) 6.450 5.854 ( 4.028 -0.000 -5.359) 6.704 5.899 ( 1.139 -0.000 -2.375) 2.634 6.001 ( -5.442 -0.000 -4.763) 7.232 6.310 ( -2.369 -0.000 -9.442) 9.735 6.726 ( 5.743 0.000 2.369) 6.212 6.762 ( 2.871 0.000 6.224) 6.854 6.810 ( 0.902 -0.000 -0.451) 1.009 7.089 ( -9.660 0.000 2.908) 10.088 7.308 ( -2.457 0.000 3.907) 4.616 7.423 ( -2.203 0.000 3.870) 4.453 7.634 ( -0.688 0.000 3.045) 3.121 7.874 ( -2.003 -0.000 -2.106) 2.907 7.878 ( -2.864 -0.000 -1.973) 3.478 8.297 ( 2.419 -0.000 -0.935) 2.593 8.452 ( 4.494 0.000 0.901) 4.583 8.705 ( 2.145 0.000 1.546) 2.644 8.752 ( -3.088 0.000 1.201) 3.313 8.900 ( 3.099 0.000 2.415) 3.929 8.964 ( -1.087 0.000 1.001) 1.478======================= Grid point 196 (54/59) =======================q-point: (-0.25 -0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 59Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.392 ( -0.000 -0.000 -20.789) 20.789 1.392 ( -0.000 -0.000 -20.789) 20.789 1.665 ( 0.000 0.000 3.202) 3.202 2.045 ( -0.000 -0.000 -9.873) 9.873 2.357 ( 0.000 0.000 2.428) 2.428 2.357 ( 0.000 0.000 2.428) 2.428 2.383 ( -0.000 -0.000 -1.396) 1.396 2.865 ( -0.000 -0.000 -4.668) 4.668 2.865 ( -0.000 -0.000 -4.668) 4.668 2.987 ( 0.000 0.000 11.310) 11.310 3.107 ( -0.000 -0.000 -16.703) 16.703 3.255 ( 0.000 0.000 11.722) 11.722 3.255 ( 0.000 0.000 11.722) 11.722 3.535 ( -0.000 -0.000 -7.523) 7.523 4.014 ( -0.000 -0.000 -4.279) 4.279 4.046 ( 0.000 0.000 10.568) 10.568 4.046 ( 0.000 0.000 10.568) 10.568 4.392 ( -0.000 -0.000 -4.847) 4.847 5.327 ( -0.000 -0.000 -0.043) 0.043 5.327 ( -0.000 -0.000 -0.043) 0.043 5.472 ( -0.000 -0.000 -0.131) 0.131 5.472 ( -0.000 -0.000 -0.131) 0.131 5.756 ( -0.000 -0.000 -2.370) 2.370 5.819 ( -0.000 -0.000 -7.345) 7.345 5.886 ( -0.000 -0.000 -1.136) 1.136 5.886 ( -0.000 -0.000 -1.136) 1.136 6.115 ( -0.000 -0.000 -12.430) 12.430 6.825 ( 0.000 0.000 0.294) 0.294 6.825 ( 0.000 0.000 0.294) 0.294 6.864 ( 0.000 0.000 7.356) 7.356 7.028 ( 0.000 0.000 0.146) 0.146 7.406 ( 0.000 0.000 12.966) 12.966 7.455 ( 0.000 0.000 1.520) 1.520 7.675 ( 0.000 0.000 2.950) 2.950 7.786 ( -0.000 -0.000 -6.846) 6.846 7.786 ( -0.000 -0.000 -6.846) 6.846 8.287 ( -0.000 -0.000 -2.398) 2.398 8.501 ( 0.000 0.000 0.081) 0.081 8.759 ( 0.000 0.000 3.078) 3.078 8.759 ( 0.000 0.000 3.078) 3.078 8.949 ( 0.000 0.000 1.469) 1.469 8.978 ( 0.000 0.000 1.200) 1.200======================= Grid point 240 (55/59) =======================q-point: (-0.38 0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 94Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.709 ( 9.551 -0.000 -0.000) 9.551 1.878 ( -0.193 0.000 0.000) 0.193 1.933 ( 14.325 -0.000 -0.000) 14.325 2.251 ( -3.561 0.000 0.000) 3.561 2.323 ( -0.829 0.000 0.000) 0.829 2.340 ( -2.425 0.000 0.000) 2.425 2.420 ( -1.670 0.000 0.000) 1.670 2.502 ( -3.751 0.000 0.000) 3.751 2.638 ( -8.643 0.000 0.000) 8.643 2.666 ( -7.384 0.000 0.000) 7.384 2.958 ( 8.351 -0.000 -0.000) 8.351 3.218 ( -4.995 0.000 0.000) 4.995 3.298 ( 13.379 -0.000 -0.000) 13.379 3.608 ( -3.132 0.000 0.000) 3.132 3.884 ( 4.289 -0.000 -0.000) 4.289 3.894 ( -5.421 0.000 0.000) 5.421 4.097 ( 7.105 -0.000 -0.000) 7.105 4.393 ( -4.289 0.000 0.000) 4.289 5.302 ( -1.254 0.000 0.000) 1.254 5.325 ( -2.603 0.000 0.000) 2.603 5.658 ( 1.701 -0.000 -0.000) 1.701 5.758 ( -3.202 0.000 0.000) 3.202 5.901 ( 5.088 -0.000 -0.000) 5.088 5.985 ( 0.451 -0.000 -0.000) 0.451 6.194 ( 4.299 -0.000 -0.000) 4.299 6.236 ( 2.967 -0.000 -0.000) 2.967 6.367 ( 2.352 -0.000 -0.000) 2.352 6.445 ( -3.126 0.000 0.000) 3.126 6.680 ( 6.489 -0.000 -0.000) 6.489 6.907 ( -3.890 0.000 0.000) 3.890 7.264 ( 0.460 -0.000 -0.000) 0.460 7.274 ( -3.719 0.000 0.000) 3.719 7.395 ( -10.043 0.000 0.000) 10.043 7.452 ( -7.141 0.000 0.000) 7.141 7.800 ( 0.146 -0.000 -0.000) 0.146 7.882 ( -4.400 0.000 0.000) 4.400 8.220 ( 7.874 -0.000 -0.000) 7.874 8.359 ( 1.318 -0.000 -0.000) 1.318 8.675 ( 2.023 -0.000 -0.000) 2.023 8.747 ( 8.829 -0.000 -0.000) 8.829 8.825 ( -4.487 0.000 0.000) 4.487 9.021 ( -5.610 0.000 0.000) 5.610======================= Grid point 247 (56/59) =======================q-point: ( 0.50 -0.50 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 82Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.829 ( 3.097 2.221 0.000) 3.811 1.829 ( 2.221 3.097 0.000) 3.811 2.145 ( 6.607 -3.906 -0.000) 7.675 2.145 ( -3.906 6.607 0.000) 7.675 2.323 ( -0.851 -1.196 0.000) 1.468 2.323 ( -1.196 -0.851 0.000) 1.468 2.425 ( 0.707 -1.866 0.000) 1.995 2.425 ( -1.866 0.707 0.000) 1.995 2.590 ( -4.931 -5.159 0.000) 7.136 2.590 ( -5.159 -4.931 0.000) 7.136 3.101 ( 6.449 -1.372 -0.000) 6.593 3.101 ( -1.372 6.449 0.000) 6.593 3.496 ( 7.075 -0.096 0.000) 7.075 3.496 ( -0.096 7.075 0.000) 7.075 3.864 ( -3.912 -4.324 0.000) 5.831 3.864 ( -4.324 -3.912 0.000) 5.831 4.274 ( 4.463 0.381 0.000) 4.479 4.274 ( 0.381 4.463 0.000) 4.479 5.298 ( -1.192 -1.445 0.000) 1.873 5.298 ( -1.445 -1.192 0.000) 1.873 5.701 ( 1.601 -1.777 -0.000) 2.392 5.701 ( -1.777 1.601 0.000) 2.392 5.964 ( 2.152 0.546 0.000) 2.220 5.964 ( 0.546 2.152 0.000) 2.220 6.245 ( 1.994 1.856 0.000) 2.724 6.245 ( 1.856 1.994 0.000) 2.724 6.400 ( 0.032 -0.147 0.000) 0.151 6.400 ( -0.147 0.032 0.000) 0.151 6.812 ( 4.314 -4.273 -0.000) 6.072 6.812 ( -4.273 4.314 0.000) 6.072 7.245 ( -0.592 -1.697 0.000) 1.797 7.245 ( -1.697 -0.592 0.000) 1.797 7.363 ( -4.719 -5.436 0.000) 7.199 7.363 ( -5.436 -4.719 0.000) 7.199 7.825 ( 0.710 -2.263 -0.000) 2.372 7.825 ( -2.263 0.710 0.000) 2.372 8.326 ( 4.363 1.978 0.000) 4.791 8.326 ( 1.978 4.363 0.000) 4.791 8.720 ( 3.785 -0.573 -0.000) 3.828 8.720 ( -0.573 3.785 0.000) 3.828 8.917 ( 1.630 -5.351 -0.000) 5.594 8.917 ( -5.351 1.630 0.000) 5.594======================= Grid point 249 (57/59) =======================q-point: (-0.38 -0.50 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.745 ( 2.476 -0.000 -6.139) 6.619 1.957 ( 3.440 0.000 5.899) 6.829 2.097 ( 5.105 -0.000 -3.758) 6.339 2.138 ( -2.234 -0.000 -8.504) 8.792 2.215 ( 1.495 -0.000 -6.104) 6.285 2.275 ( -3.387 -0.000 -0.419) 3.412 2.462 ( -3.977 -0.000 -0.438) 4.002 2.527 ( 0.552 0.000 8.291) 8.309 2.592 ( -2.352 0.000 10.968) 11.217 2.651 ( -6.350 0.000 10.263) 12.069 3.064 ( 6.666 -0.000 -2.456) 7.104 3.135 ( -2.071 -0.000 -3.531) 4.094 3.505 ( 10.938 0.000 3.347) 11.439 3.618 ( -0.364 0.000 4.960) 4.974 3.776 ( -5.189 -0.000 -4.957) 7.176 3.838 ( -7.347 0.000 0.332) 7.355 4.203 ( 6.112 -0.000 -4.554) 7.623 4.375 ( -0.212 0.000 3.533) 3.539 5.288 ( -0.816 0.000 0.412) 0.915 5.295 ( -1.718 0.000 0.452) 1.777 5.660 ( 1.937 -0.000 -3.446) 3.953 5.689 ( -1.656 -0.000 -3.688) 4.043 5.948 ( 2.793 -0.000 -1.760) 3.301 5.967 ( 0.471 -0.000 -2.468) 2.513 6.142 ( 0.939 -0.000 -10.500) 10.542 6.208 ( -0.458 -0.000 -7.798) 7.811 6.393 ( 1.700 0.000 2.044) 2.659 6.514 ( -0.059 0.000 8.415) 8.415 6.761 ( 6.406 -0.000 -1.468) 6.572 6.846 ( -3.337 -0.000 -0.651) 3.400 7.152 ( -4.183 -0.000 -8.694) 9.648 7.247 ( -1.859 0.000 1.618) 2.464 7.294 ( -5.823 0.000 3.483) 6.785 7.464 ( -2.505 0.000 8.663) 9.018 7.831 ( 0.200 0.000 2.746) 2.753 7.851 ( -2.324 0.000 2.270) 3.249 8.319 ( 4.606 -0.000 -0.950) 4.703 8.397 ( 2.511 0.000 2.345) 3.436 8.703 ( 2.253 -0.000 -0.648) 2.344 8.756 ( -3.639 -0.000 -0.782) 3.722 8.857 ( 4.433 0.000 0.328) 4.445 8.942 ( -3.908 0.000 0.455) 3.935======================= Grid point 257 (58/59) =======================q-point: (-0.38 -0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.678 ( -0.000 -0.000 -4.152) 4.152 1.930 ( -0.000 -0.000 -15.296) 15.296 1.930 ( -0.000 -0.000 -15.296) 15.296 2.077 ( 0.000 0.000 4.507) 4.507 2.271 ( 0.000 0.000 2.905) 2.905 2.271 ( 0.000 0.000 2.905) 2.905 2.397 ( -0.000 -0.000 -0.824) 0.824 2.673 ( 0.000 0.000 9.037) 9.037 2.785 ( 0.000 0.000 14.358) 14.358 2.785 ( 0.000 0.000 14.358) 14.358 3.061 ( -0.000 -0.000 -3.944) 3.944 3.061 ( -0.000 -0.000 -3.944) 3.944 3.606 ( -0.000 -0.000 -12.131) 12.131 3.708 ( -0.000 -0.000 -3.908) 3.908 3.728 ( 0.000 0.000 9.236) 9.236 3.728 ( 0.000 0.000 9.236) 9.236 4.158 ( -0.000 -0.000 -5.403) 5.403 4.431 ( 0.000 0.000 2.034) 2.034 5.293 ( 0.000 0.000 1.045) 1.045 5.293 ( 0.000 0.000 1.045) 1.045 5.609 ( -0.000 -0.000 -5.611) 5.611 5.609 ( -0.000 -0.000 -5.611) 5.611 5.938 ( -0.000 -0.000 -2.247) 2.247 5.938 ( -0.000 -0.000 -2.247) 2.247 5.972 ( -0.000 -0.000 -11.503) 11.503 6.066 ( -0.000 -0.000 -9.158) 9.158 6.401 ( -0.000 -0.000 -3.809) 3.809 6.638 ( 0.000 0.000 8.162) 8.162 6.816 ( 0.000 0.000 0.031) 0.031 6.816 ( 0.000 0.000 0.031) 0.031 6.991 ( -0.000 -0.000 -4.305) 4.305 7.249 ( 0.000 0.000 1.803) 1.803 7.334 ( 0.000 0.000 5.479) 5.479 7.560 ( 0.000 0.000 6.122) 6.122 7.865 ( 0.000 0.000 1.384) 1.384 7.865 ( 0.000 0.000 1.384) 1.384 8.331 ( -0.000 -0.000 -1.101) 1.101 8.467 ( 0.000 0.000 2.453) 2.453 8.714 ( -0.000 -0.000 -0.272) 0.272 8.714 ( -0.000 -0.000 -0.272) 0.272 8.884 ( 0.000 0.000 1.424) 1.424 8.943 ( 0.000 0.000 1.371) 1.371======================= Grid point 318 (59/59) =======================q-point: (-0.50 -0.50 0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 39Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.873 ( -0.000 -0.000 -7.984) 7.984 1.873 ( 0.000 0.000 7.984) 7.984 2.170 ( 0.000 0.000 0.000) 0.000 2.170 ( 0.000 0.000 0.000) 0.000 2.312 ( 0.000 0.000 0.000) 0.000 2.312 ( 0.000 0.000 0.000) 0.000 2.440 ( 0.000 0.000 0.000) 0.000 2.440 ( 0.000 0.000 0.000) 0.000 2.474 ( -0.000 -0.000 -4.531) 4.531 2.474 ( 0.000 0.000 4.531) 4.531 3.146 ( 0.000 0.000 0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 3.574 ( 0.000 0.000 0.000) 0.000 3.574 ( 0.000 0.000 0.000) 0.000 3.768 ( -0.000 -0.000 -0.365) 0.365 3.768 ( 0.000 0.000 0.365) 0.365 4.316 ( -0.000 -0.000 -5.018) 5.018 4.316 ( 0.000 0.000 5.018) 5.018 5.277 ( 0.000 0.000 0.000) 0.000 5.277 ( 0.000 0.000 0.000) 0.000 5.699 ( 0.000 0.000 0.000) 0.000 5.699 ( 0.000 0.000 0.000) 0.000 5.985 ( 0.000 0.000 0.000) 0.000 5.985 ( 0.000 0.000 0.000) 0.000 6.278 ( -0.000 -0.000 -3.455) 3.455 6.278 ( 0.000 0.000 3.455) 3.455 6.396 ( -0.000 -0.000 -4.995) 4.995 6.396 ( 0.000 0.000 4.995) 4.995 6.821 ( 0.000 0.000 0.000) 0.000 6.821 ( 0.000 0.000 0.000) 0.000 7.215 ( -0.000 -0.000 -1.504) 1.504 7.215 ( 0.000 0.000 1.504) 1.504 7.290 ( -0.000 -0.000 -11.337) 11.337 7.290 ( 0.000 0.000 11.337) 11.337 7.813 ( 0.000 0.000 0.000) 0.000 7.813 ( 0.000 0.000 0.000) 0.000 8.381 ( -0.000 -0.000 -2.586) 2.586 8.381 ( 0.000 0.000 2.586) 2.586 8.731 ( 0.000 0.000 0.000) 0.000 8.731 ( 0.000 0.000 0.000) 0.000 8.895 ( -0.000 -0.000 -1.600) 1.600 8.895 ( 0.000 0.000 1.600) 1.600=================== 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 10.0 944.748 944.748 977.799 0.000 -0.000 -0.000 3/21504 20.0 160.428 160.428 142.224 0.000 0.000 -0.000 3/21504 30.0 64.924 64.924 59.828 0.000 0.000 -0.000 3/21504 40.0 36.096 36.096 33.903 0.000 0.000 -0.000 3/21504 50.0 23.304 23.304 22.026 0.000 0.000 -0.000 3/21504 60.0 16.501 16.501 15.624 0.000 0.000 -0.000 3/21504 70.0 12.481 12.481 11.826 0.000 0.000 -0.000 3/21504 80.0 9.918 9.918 9.403 0.000 0.000 -0.000 3/21504 90.0 8.183 8.183 7.762 0.000 0.000 -0.000 3/21504 100.0 6.949 6.949 6.595 0.000 0.000 -0.000 3/21504 110.0 6.035 6.035 5.730 0.000 0.000 -0.000 3/21504 120.0 5.334 5.334 5.067 0.000 0.000 -0.000 3/21504 130.0 4.781 4.781 4.543 0.000 0.000 -0.000 3/21504 140.0 4.334 4.334 4.120 0.000 0.000 -0.000 3/21504 150.0 3.967 3.967 3.772 0.000 0.000 -0.000 3/21504 160.0 3.658 3.658 3.479 0.000 0.000 -0.000 3/21504 170.0 3.396 3.396 3.231 0.000 0.000 -0.000 3/21504 180.0 3.170 3.170 3.017 0.000 0.000 -0.000 3/21504 190.0 2.974 2.974 2.830 0.000 0.000 -0.000 3/21504 200.0 2.801 2.801 2.666 0.000 0.000 -0.000 3/21504 210.0 2.648 2.648 2.521 0.000 0.000 -0.000 3/21504 220.0 2.512 2.512 2.391 0.000 0.000 -0.000 3/21504 230.0 2.389 2.389 2.275 0.000 0.000 -0.000 3/21504 240.0 2.278 2.278 2.170 0.000 0.000 -0.000 3/21504 250.0 2.178 2.178 2.074 0.000 0.000 -0.000 3/21504 260.0 2.086 2.086 1.987 0.000 0.000 -0.000 3/21504 270.0 2.002 2.002 1.907 0.000 0.000 -0.000 3/21504 280.0 1.924 1.924 1.833 0.000 0.000 -0.000 3/21504 290.0 1.853 1.853 1.765 0.000 0.000 -0.000 3/21504 300.0 1.787 1.787 1.702 0.000 0.000 -0.000 3/21504 310.0 1.725 1.725 1.643 0.000 0.000 -0.000 3/21504 320.0 1.668 1.668 1.589 0.000 0.000 -0.000 3/21504 330.0 1.614 1.614 1.538 0.000 0.000 -0.000 3/21504 340.0 1.564 1.564 1.490 0.000 0.000 -0.000 3/21504 350.0 1.517 1.517 1.445 0.000 0.000 -0.000 3/21504 360.0 1.473 1.473 1.403 0.000 0.000 -0.000 3/21504 370.0 1.431 1.431 1.364 0.000 0.000 -0.000 3/21504 380.0 1.392 1.392 1.326 0.000 0.000 -0.000 3/21504 390.0 1.355 1.355 1.291 0.000 0.000 -0.000 3/21504 400.0 1.319 1.319 1.257 0.000 0.000 -0.000 3/21504 410.0 1.286 1.286 1.225 0.000 0.000 -0.000 3/21504 420.0 1.254 1.254 1.195 0.000 0.000 -0.000 3/21504 430.0 1.224 1.224 1.166 0.000 0.000 -0.000 3/21504 440.0 1.195 1.195 1.139 0.000 0.000 -0.000 3/21504 450.0 1.168 1.168 1.113 0.000 0.000 -0.000 3/21504 460.0 1.142 1.142 1.088 0.000 0.000 -0.000 3/21504 470.0 1.117 1.117 1.064 0.000 0.000 -0.000 3/21504 480.0 1.093 1.093 1.041 0.000 0.000 -0.000 3/21504 490.0 1.070 1.070 1.020 0.000 0.000 -0.000 3/21504 500.0 1.048 1.048 0.999 0.000 0.000 -0.000 3/21504 510.0 1.027 1.027 0.979 0.000 0.000 -0.000 3/21504 520.0 1.007 1.007 0.959 0.000 0.000 -0.000 3/21504 530.0 0.987 0.987 0.941 0.000 0.000 -0.000 3/21504 540.0 0.969 0.969 0.923 0.000 0.000 -0.000 3/21504 550.0 0.951 0.951 0.906 0.000 0.000 -0.000 3/21504 560.0 0.933 0.933 0.890 0.000 0.000 -0.000 3/21504 570.0 0.917 0.917 0.874 0.000 0.000 -0.000 3/21504 580.0 0.901 0.901 0.858 0.000 0.000 -0.000 3/21504 590.0 0.885 0.885 0.843 0.000 0.000 -0.000 3/21504 600.0 0.870 0.870 0.829 0.000 0.000 -0.000 3/21504 610.0 0.856 0.856 0.815 0.000 0.000 -0.000 3/21504 620.0 0.842 0.842 0.802 0.000 0.000 -0.000 3/21504 630.0 0.828 0.828 0.789 0.000 0.000 -0.000 3/21504 640.0 0.815 0.815 0.777 0.000 0.000 -0.000 3/21504 650.0 0.802 0.802 0.764 0.000 0.000 -0.000 3/21504 660.0 0.790 0.790 0.753 0.000 0.000 -0.000 3/21504 670.0 0.778 0.778 0.741 0.000 0.000 -0.000 3/21504 680.0 0.766 0.766 0.730 0.000 0.000 -0.000 3/21504 690.0 0.755 0.755 0.720 0.000 0.000 -0.000 3/21504 700.0 0.744 0.744 0.709 0.000 0.000 -0.000 3/21504 710.0 0.733 0.733 0.699 0.000 0.000 -0.000 3/21504 720.0 0.723 0.723 0.689 0.000 0.000 -0.000 3/21504 730.0 0.713 0.713 0.680 0.000 0.000 -0.000 3/21504 740.0 0.703 0.703 0.670 0.000 0.000 -0.000 3/21504 750.0 0.694 0.694 0.661 0.000 0.000 -0.000 3/21504 760.0 0.685 0.685 0.653 0.000 0.000 -0.000 3/21504 770.0 0.676 0.676 0.644 0.000 0.000 -0.000 3/21504 780.0 0.667 0.667 0.636 0.000 0.000 -0.000 3/21504 790.0 0.658 0.658 0.628 0.000 0.000 -0.000 3/21504 800.0 0.650 0.650 0.620 0.000 0.000 -0.000 3/21504 810.0 0.642 0.642 0.612 0.000 0.000 -0.000 3/21504 820.0 0.634 0.634 0.604 0.000 0.000 -0.000 3/21504 830.0 0.626 0.626 0.597 0.000 0.000 -0.000 3/21504 840.0 0.619 0.619 0.590 0.000 0.000 -0.000 3/21504 850.0 0.612 0.612 0.583 0.000 0.000 -0.000 3/21504 860.0 0.604 0.604 0.576 0.000 0.000 -0.000 3/21504 870.0 0.597 0.597 0.569 0.000 0.000 -0.000 3/21504 880.0 0.591 0.591 0.563 0.000 0.000 -0.000 3/21504 890.0 0.584 0.584 0.557 0.000 0.000 -0.000 3/21504 900.0 0.577 0.577 0.550 0.000 0.000 -0.000 3/21504 910.0 0.571 0.571 0.544 0.000 0.000 -0.000 3/21504 920.0 0.565 0.565 0.538 0.000 0.000 -0.000 3/21504 930.0 0.559 0.559 0.532 0.000 0.000 -0.000 3/21504 940.0 0.553 0.553 0.527 0.000 0.000 -0.000 3/21504 950.0 0.547 0.547 0.521 0.000 0.000 -0.000 3/21504 960.0 0.541 0.541 0.516 0.000 0.000 -0.000 3/21504 970.0 0.535 0.535 0.510 0.000 0.000 -0.000 3/21504 980.0 0.530 0.530 0.505 0.000 0.000 -0.000 3/21504 990.0 0.525 0.525 0.500 0.000 0.000 -0.000 3/21504 1000.0 0.519 0.519 0.495 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 21:40:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|