# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/3adc28ee-f50a-4ece-a389-347391c1f8eb/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for Ca(LaS2)2 / I-42d (122) / materials id 35421](https://mdr.nims.go.jp/datasets/8ed65397-e1e5-46f6-b123-8569aefda8e0) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 09:26:34]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [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 -4.273533550000000 4.273533550000000 4.295179180000000 b 4.273533550000000 -4.273533550000000 4.295179180000000 c 4.273533550000000 4.273533550000000 -4.295179180000000Atomic positions (fractional): *1 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 2 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 *3 La 0.50444781997386 0.12500000000000 0.87944781997386 138.905 4 La 0.87500000000000 0.75444781997386 0.37944781997386 138.905 5 La 0.24555218002614 0.62500000000000 0.12055218002614 138.905 6 La 0.37500000000000 0.49555218002614 0.62055218002614 138.905 *7 S 0.97610687473143 0.37304580972160 0.24803263587583 32.065 8 S 0.47807423885560 0.37501317384577 0.25196736412417 32.065 9 S 0.62695419027840 0.87498682615424 0.60306106500984 32.065 10 S 0.12304580972160 0.22610687473143 0.74803263587583 32.065 11 S 0.77389312526857 0.52192576114440 0.89693893499016 32.065 12 S 0.62498682615424 0.87695419027840 0.10306106500984 32.065 13 S 0.27192576114440 0.02389312526857 0.39693893499016 32.065 14 S 0.12501317384576 0.72807423885560 0.75196736412417 32.065-------------------------------- unit cell ---------------------------------Lattice vectors: a 8.547067100000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.547067100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.590358360000000Atomic positions (fractional): *1 Ca 0.50000000000000 0.00000000000000 0.75000000000000 40.078 > 1 2 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 2 3 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 1 4 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 2 *5 La 0.25000000000000 0.62944781997386 0.87500000000000 138.905 > 3 6 La 0.12944781997386 0.25000000000000 0.62500000000000 138.905 > 4 7 La 0.25000000000000 0.87055218002614 0.37500000000000 138.905 > 5 8 La 0.37055218002614 0.25000000000000 0.12500000000000 138.905 > 6 9 La 0.75000000000000 0.12944781997386 0.37500000000000 138.905 > 3 10 La 0.62944781997386 0.75000000000000 0.12500000000000 138.905 > 4 11 La 0.75000000000000 0.37055218002614 0.87500000000000 138.905 > 5 12 La 0.87055218002614 0.75000000000000 0.62500000000000 138.905 > 6 *13 S 0.82248578543300 0.42554685044284 0.55056002428860 32.065 > 7 14 S 0.07445314955717 0.17751421456700 0.30056002428860 32.065 > 8 15 S 0.42554685044284 0.17751421456700 0.44943997571140 32.065 > 9 16 S 0.42554685044284 0.32248578543300 0.80056002428860 32.065 > 10 17 S 0.32248578543300 0.57445314955716 0.19943997571140 32.065 > 11 18 S 0.17751421456700 0.92554685044284 0.69943997571140 32.065 > 12 19 S 0.07445314955717 0.32248578543300 0.94943997571140 32.065 > 13 20 S 0.67751421456700 0.07445314955717 0.05056002428860 32.065 > 14 21 S 0.32248578543300 0.92554685044284 0.05056002428860 32.065 > 7 22 S 0.57445314955716 0.67751421456700 0.80056002428860 32.065 > 8 23 S 0.92554685044284 0.67751421456700 0.94943997571140 32.065 > 9 24 S 0.92554685044284 0.82248578543300 0.30056002428860 32.065 > 10 25 S 0.82248578543300 0.07445314955717 0.69943997571140 32.065 > 11 26 S 0.67751421456700 0.42554685044284 0.19943997571140 32.065 > 12 27 S 0.57445314955716 0.82248578543300 0.44943997571140 32.065 > 13 28 S 0.17751421456700 0.57445314955716 0.55056002428860 32.065 > 14-------------------------------- super cell --------------------------------Lattice vectors: a 17.094134199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.094134199999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.590358360000000Atomic positions (fractional): *1 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 1 2 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 1 3 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 1 4 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 1 5 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 2 6 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 2 7 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 2 8 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 2 9 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 1 10 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 1 11 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 1 12 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 1 13 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 2 14 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 2 15 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 2 16 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 2 *17 La 0.12500000000000 0.31472390998693 0.87500000000000 138.905 > 3 18 La 0.62500000000000 0.31472390998693 0.87500000000000 138.905 > 3 19 La 0.12500000000000 0.81472390998693 0.87500000000000 138.905 > 3 20 La 0.62500000000000 0.81472390998693 0.87500000000000 138.905 > 3 21 La 0.06472390998693 0.12500000000000 0.62500000000000 138.905 > 4 22 La 0.56472390998693 0.12500000000000 0.62500000000000 138.905 > 4 23 La 0.06472390998693 0.62500000000000 0.62500000000000 138.905 > 4 24 La 0.56472390998693 0.62500000000000 0.62500000000000 138.905 > 4 25 La 0.12500000000000 0.43527609001307 0.37500000000000 138.905 > 5 26 La 0.62500000000000 0.43527609001307 0.37500000000000 138.905 > 5 27 La 0.12500000000000 0.93527609001307 0.37500000000000 138.905 > 5 28 La 0.62500000000000 0.93527609001307 0.37500000000000 138.905 > 5 29 La 0.18527609001307 0.12500000000000 0.12500000000000 138.905 > 6 30 La 0.68527609001307 0.12500000000000 0.12500000000000 138.905 > 6 31 La 0.18527609001307 0.62500000000000 0.12500000000000 138.905 > 6 32 La 0.68527609001307 0.62500000000000 0.12500000000000 138.905 > 6 33 La 0.37500000000000 0.06472390998693 0.37500000000000 138.905 > 3 34 La 0.87500000000000 0.06472390998693 0.37500000000000 138.905 > 3 35 La 0.37500000000000 0.56472390998693 0.37500000000000 138.905 > 3 36 La 0.87500000000000 0.56472390998693 0.37500000000000 138.905 > 3 37 La 0.31472390998693 0.37500000000000 0.12500000000000 138.905 > 4 38 La 0.81472390998693 0.37500000000000 0.12500000000000 138.905 > 4 39 La 0.31472390998693 0.87500000000000 0.12500000000000 138.905 > 4 40 La 0.81472390998693 0.87500000000000 0.12500000000000 138.905 > 4 41 La 0.37500000000000 0.18527609001307 0.87500000000000 138.905 > 5 42 La 0.87500000000000 0.18527609001307 0.87500000000000 138.905 > 5 43 La 0.37500000000000 0.68527609001307 0.87500000000000 138.905 > 5 44 La 0.87500000000000 0.68527609001307 0.87500000000000 138.905 > 5 45 La 0.43527609001307 0.37500000000000 0.62500000000000 138.905 > 6 46 La 0.93527609001307 0.37500000000000 0.62500000000000 138.905 > 6 47 La 0.43527609001307 0.87500000000000 0.62500000000000 138.905 > 6 48 La 0.93527609001307 0.87500000000000 0.62500000000000 138.905 > 6 *49 S 0.41124289271650 0.21277342522142 0.55056002428860 32.065 > 7 50 S 0.91124289271650 0.21277342522142 0.55056002428860 32.065 > 7 51 S 0.41124289271650 0.71277342522142 0.55056002428860 32.065 > 7 52 S 0.91124289271650 0.71277342522142 0.55056002428860 32.065 > 7 53 S 0.03722657477858 0.08875710728350 0.30056002428860 32.065 > 8 54 S 0.53722657477858 0.08875710728350 0.30056002428860 32.065 > 8 55 S 0.03722657477858 0.58875710728350 0.30056002428860 32.065 > 8 56 S 0.53722657477858 0.58875710728350 0.30056002428860 32.065 > 8 57 S 0.21277342522142 0.08875710728350 0.44943997571140 32.065 > 9 58 S 0.71277342522142 0.08875710728350 0.44943997571140 32.065 > 9 59 S 0.21277342522142 0.58875710728350 0.44943997571140 32.065 > 9 60 S 0.71277342522142 0.58875710728350 0.44943997571140 32.065 > 9 61 S 0.21277342522142 0.16124289271650 0.80056002428860 32.065 > 10 62 S 0.71277342522142 0.16124289271650 0.80056002428860 32.065 > 10 63 S 0.21277342522142 0.66124289271650 0.80056002428860 32.065 > 10 64 S 0.71277342522142 0.66124289271650 0.80056002428860 32.065 > 10 65 S 0.16124289271650 0.28722657477858 0.19943997571140 32.065 > 11 66 S 0.66124289271650 0.28722657477858 0.19943997571140 32.065 > 11 67 S 0.16124289271650 0.78722657477858 0.19943997571140 32.065 > 11 68 S 0.66124289271650 0.78722657477858 0.19943997571140 32.065 > 11 69 S 0.08875710728350 0.46277342522142 0.69943997571140 32.065 > 12 70 S 0.58875710728350 0.46277342522142 0.69943997571140 32.065 > 12 71 S 0.08875710728350 0.96277342522142 0.69943997571140 32.065 > 12 72 S 0.58875710728350 0.96277342522142 0.69943997571140 32.065 > 12 73 S 0.03722657477858 0.16124289271650 0.94943997571140 32.065 > 13 74 S 0.53722657477858 0.16124289271650 0.94943997571140 32.065 > 13 75 S 0.03722657477858 0.66124289271650 0.94943997571140 32.065 > 13 76 S 0.53722657477858 0.66124289271650 0.94943997571140 32.065 > 13 77 S 0.33875710728350 0.03722657477858 0.05056002428860 32.065 > 14 78 S 0.83875710728350 0.03722657477858 0.05056002428860 32.065 > 14 79 S 0.33875710728350 0.53722657477858 0.05056002428860 32.065 > 14 80 S 0.83875710728350 0.53722657477858 0.05056002428860 32.065 > 14 81 S 0.16124289271650 0.46277342522142 0.05056002428860 32.065 > 7 82 S 0.66124289271650 0.46277342522142 0.05056002428860 32.065 > 7 83 S 0.16124289271650 0.96277342522142 0.05056002428860 32.065 > 7 84 S 0.66124289271650 0.96277342522142 0.05056002428860 32.065 > 7 85 S 0.28722657477858 0.33875710728350 0.80056002428860 32.065 > 8 86 S 0.78722657477858 0.33875710728350 0.80056002428860 32.065 > 8 87 S 0.28722657477858 0.83875710728350 0.80056002428860 32.065 > 8 88 S 0.78722657477858 0.83875710728350 0.80056002428860 32.065 > 8 89 S 0.46277342522142 0.33875710728350 0.94943997571140 32.065 > 9 90 S 0.96277342522142 0.33875710728350 0.94943997571140 32.065 > 9 91 S 0.46277342522142 0.83875710728350 0.94943997571140 32.065 > 9 92 S 0.96277342522142 0.83875710728350 0.94943997571140 32.065 > 9 93 S 0.46277342522142 0.41124289271650 0.30056002428860 32.065 > 10 94 S 0.96277342522142 0.41124289271650 0.30056002428860 32.065 > 10 95 S 0.46277342522142 0.91124289271650 0.30056002428860 32.065 > 10 96 S 0.96277342522142 0.91124289271650 0.30056002428860 32.065 > 10 97 S 0.41124289271650 0.03722657477858 0.69943997571140 32.065 > 11 98 S 0.91124289271650 0.03722657477858 0.69943997571140 32.065 > 11 99 S 0.41124289271650 0.53722657477858 0.69943997571140 32.065 > 11 100 S 0.91124289271650 0.53722657477858 0.69943997571140 32.065 > 11 101 S 0.33875710728350 0.21277342522142 0.19943997571140 32.065 > 12 102 S 0.83875710728350 0.21277342522142 0.19943997571140 32.065 > 12 103 S 0.33875710728350 0.71277342522142 0.19943997571140 32.065 > 12 104 S 0.83875710728350 0.71277342522142 0.19943997571140 32.065 > 12 105 S 0.28722657477858 0.41124289271650 0.44943997571140 32.065 > 13 106 S 0.78722657477858 0.41124289271650 0.44943997571140 32.065 > 13 107 S 0.28722657477858 0.91124289271650 0.44943997571140 32.065 > 13 108 S 0.78722657477858 0.91124289271650 0.44943997571140 32.065 > 13 109 S 0.08875710728350 0.28722657477858 0.55056002428860 32.065 > 14 110 S 0.58875710728350 0.28722657477858 0.55056002428860 32.065 > 14 111 S 0.08875710728350 0.78722657477858 0.55056002428860 32.065 > 14 112 S 0.58875710728350 0.78722657477858 0.55056002428860 32.065 > 14----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 7.8347431 0.0000000 0.0000000 0.0000000 7.8347431 0.0000000 0.0000000 0.0000000 7.8904257-------------------------- Born effective charges -------------------------- 1 Ca 2.4560613 -0.0609346 0.0000000 0.0609346 2.4560613 0.0000000 -0.0000000 0.0000000 2.7570906 2 Ca 2.4560613 0.0609346 0.0000000 -0.0609346 2.4560613 0.0000000 -0.0000000 0.0000000 2.7570906 3 La 4.3839784 -0.0000000 0.2150614 -0.0000000 3.9921770 0.0000000 0.1586193 0.0000000 4.0086372 4 La 3.9921770 -0.0000000 0.0000000 -0.0000000 4.3839784 0.2150614 -0.0000000 0.1586193 4.0086372 5 La 4.3839784 -0.0000000 -0.2150614 -0.0000000 3.9921770 0.0000000 -0.1586193 0.0000000 4.0086372 6 La 3.9921770 -0.0000000 0.0000000 -0.0000000 4.3839784 -0.2150614 -0.0000000 -0.1586193 4.0086372 7 S -2.3649640 0.0957225 0.1525606 0.0853366 -3.0511443 -0.2224180 0.0383094 -0.3955137 -2.6935913 8 S -3.0511443 0.0853366 0.2224180 0.0957225 -2.3649640 -0.1525606 0.3955137 -0.0383094 -2.6935913 9 S -3.0511443 -0.0853366 0.2224180 -0.0957225 -2.3649640 0.1525606 0.3955137 0.0383094 -2.6935913 10 S -3.0511443 0.0853366 -0.2224180 0.0957225 -2.3649640 0.1525606 -0.3955137 0.0383094 -2.6935913 11 S -2.3649640 -0.0957225 -0.1525606 -0.0853366 -3.0511443 -0.2224180 -0.0383094 -0.3955137 -2.6935913 12 S -2.3649640 -0.0957225 0.1525606 -0.0853366 -3.0511443 0.2224180 0.0383094 0.3955137 -2.6935913 13 S -3.0511443 -0.0853366 -0.2224180 -0.0957225 -2.3649640 -0.1525606 -0.3955137 -0.0383094 -2.6935913 14 S -2.3649640 0.0957225 -0.1525606 0.0853366 -3.0511443 0.2224180 -0.0383094 0.3955137 -2.6935913----------------------------------------------------------------------------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): 0.009Solver_block: 100 / 240 - Time: 0.983Solver_block: 200 / 240 - Time: 1.030Solver_block: 240 / 240 - Time: 0.479Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.520--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) 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 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 09:26:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 09:26:50]-------------------------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 -4.273533550000000 4.273533550000000 4.295179180000000 b 4.273533550000000 -4.273533550000000 4.295179180000000 c 4.273533550000000 4.273533550000000 -4.295179180000000Atomic positions (fractional): 1 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 2 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 3 La 0.50444781997386 0.12500000000000 0.87944781997386 138.905 4 La 0.87500000000000 0.75444781997386 0.37944781997386 138.905 5 La 0.24555218002614 0.62500000000000 0.12055218002614 138.905 6 La 0.37500000000000 0.49555218002614 0.62055218002614 138.905 7 S 0.97610687473143 0.37304580972160 0.24803263587583 32.065 8 S 0.47807423885560 0.37501317384577 0.25196736412417 32.065 9 S 0.62695419027840 0.87498682615424 0.60306106500984 32.065 10 S 0.12304580972160 0.22610687473143 0.74803263587583 32.065 11 S 0.77389312526857 0.52192576114440 0.89693893499016 32.065 12 S 0.62498682615424 0.87695419027840 0.10306106500984 32.065 13 S 0.27192576114440 0.02389312526857 0.39693893499016 32.065 14 S 0.12501317384576 0.72807423885560 0.75196736412417 32.065-------------------------------- supercell ---------------------------------Lattice vectors: a 17.094134199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.094134199999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.590358360000000Atomic positions (fractional): 1 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 1 2 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 1 3 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 1 4 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 1 5 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 5 6 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 5 7 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 5 8 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 5 9 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 1 10 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 1 11 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 1 12 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 1 13 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 5 14 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 5 15 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 5 16 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 5 17 La 0.12500000000000 0.31472390998693 0.87500000000000 138.905 > 17 18 La 0.62500000000000 0.31472390998693 0.87500000000000 138.905 > 17 19 La 0.12500000000000 0.81472390998693 0.87500000000000 138.905 > 17 20 La 0.62500000000000 0.81472390998693 0.87500000000000 138.905 > 17 21 La 0.06472390998693 0.12500000000000 0.62500000000000 138.905 > 21 22 La 0.56472390998693 0.12500000000000 0.62500000000000 138.905 > 21 23 La 0.06472390998693 0.62500000000000 0.62500000000000 138.905 > 21 24 La 0.56472390998693 0.62500000000000 0.62500000000000 138.905 > 21 25 La 0.12500000000000 0.43527609001307 0.37500000000000 138.905 > 25 26 La 0.62500000000000 0.43527609001307 0.37500000000000 138.905 > 25 27 La 0.12500000000000 0.93527609001307 0.37500000000000 138.905 > 25 28 La 0.62500000000000 0.93527609001307 0.37500000000000 138.905 > 25 29 La 0.18527609001307 0.12500000000000 0.12500000000000 138.905 > 29 30 La 0.68527609001307 0.12500000000000 0.12500000000000 138.905 > 29 31 La 0.18527609001307 0.62500000000000 0.12500000000000 138.905 > 29 32 La 0.68527609001307 0.62500000000000 0.12500000000000 138.905 > 29 33 La 0.37500000000000 0.06472390998693 0.37500000000000 138.905 > 17 34 La 0.87500000000000 0.06472390998693 0.37500000000000 138.905 > 17 35 La 0.37500000000000 0.56472390998693 0.37500000000000 138.905 > 17 36 La 0.87500000000000 0.56472390998693 0.37500000000000 138.905 > 17 37 La 0.31472390998693 0.37500000000000 0.12500000000000 138.905 > 21 38 La 0.81472390998693 0.37500000000000 0.12500000000000 138.905 > 21 39 La 0.31472390998693 0.87500000000000 0.12500000000000 138.905 > 21 40 La 0.81472390998693 0.87500000000000 0.12500000000000 138.905 > 21 41 La 0.37500000000000 0.18527609001307 0.87500000000000 138.905 > 25 42 La 0.87500000000000 0.18527609001307 0.87500000000000 138.905 > 25 43 La 0.37500000000000 0.68527609001307 0.87500000000000 138.905 > 25 44 La 0.87500000000000 0.68527609001307 0.87500000000000 138.905 > 25 45 La 0.43527609001307 0.37500000000000 0.62500000000000 138.905 > 29 46 La 0.93527609001307 0.37500000000000 0.62500000000000 138.905 > 29 47 La 0.43527609001307 0.87500000000000 0.62500000000000 138.905 > 29 48 La 0.93527609001307 0.87500000000000 0.62500000000000 138.905 > 29 49 S 0.41124289271650 0.21277342522142 0.55056002428860 32.065 > 49 50 S 0.91124289271650 0.21277342522142 0.55056002428860 32.065 > 49 51 S 0.41124289271650 0.71277342522142 0.55056002428860 32.065 > 49 52 S 0.91124289271650 0.71277342522142 0.55056002428860 32.065 > 49 53 S 0.03722657477858 0.08875710728350 0.30056002428860 32.065 > 53 54 S 0.53722657477858 0.08875710728350 0.30056002428860 32.065 > 53 55 S 0.03722657477858 0.58875710728350 0.30056002428860 32.065 > 53 56 S 0.53722657477858 0.58875710728350 0.30056002428860 32.065 > 53 57 S 0.21277342522142 0.08875710728350 0.44943997571140 32.065 > 57 58 S 0.71277342522142 0.08875710728350 0.44943997571140 32.065 > 57 59 S 0.21277342522142 0.58875710728350 0.44943997571140 32.065 > 57 60 S 0.71277342522142 0.58875710728350 0.44943997571140 32.065 > 57 61 S 0.21277342522142 0.16124289271650 0.80056002428860 32.065 > 61 62 S 0.71277342522142 0.16124289271650 0.80056002428860 32.065 > 61 63 S 0.21277342522142 0.66124289271650 0.80056002428860 32.065 > 61 64 S 0.71277342522142 0.66124289271650 0.80056002428860 32.065 > 61 65 S 0.16124289271650 0.28722657477858 0.19943997571140 32.065 > 65 66 S 0.66124289271650 0.28722657477858 0.19943997571140 32.065 > 65 67 S 0.16124289271650 0.78722657477858 0.19943997571140 32.065 > 65 68 S 0.66124289271650 0.78722657477858 0.19943997571140 32.065 > 65 69 S 0.08875710728350 0.46277342522142 0.69943997571140 32.065 > 69 70 S 0.58875710728350 0.46277342522142 0.69943997571140 32.065 > 69 71 S 0.08875710728350 0.96277342522142 0.69943997571140 32.065 > 69 72 S 0.58875710728350 0.96277342522142 0.69943997571140 32.065 > 69 73 S 0.03722657477858 0.16124289271650 0.94943997571140 32.065 > 73 74 S 0.53722657477858 0.16124289271650 0.94943997571140 32.065 > 73 75 S 0.03722657477858 0.66124289271650 0.94943997571140 32.065 > 73 76 S 0.53722657477858 0.66124289271650 0.94943997571140 32.065 > 73 77 S 0.33875710728350 0.03722657477858 0.05056002428860 32.065 > 77 78 S 0.83875710728350 0.03722657477858 0.05056002428860 32.065 > 77 79 S 0.33875710728350 0.53722657477858 0.05056002428860 32.065 > 77 80 S 0.83875710728350 0.53722657477858 0.05056002428860 32.065 > 77 81 S 0.16124289271650 0.46277342522142 0.05056002428860 32.065 > 49 82 S 0.66124289271650 0.46277342522142 0.05056002428860 32.065 > 49 83 S 0.16124289271650 0.96277342522142 0.05056002428860 32.065 > 49 84 S 0.66124289271650 0.96277342522142 0.05056002428860 32.065 > 49 85 S 0.28722657477858 0.33875710728350 0.80056002428860 32.065 > 53 86 S 0.78722657477858 0.33875710728350 0.80056002428860 32.065 > 53 87 S 0.28722657477858 0.83875710728350 0.80056002428860 32.065 > 53 88 S 0.78722657477858 0.83875710728350 0.80056002428860 32.065 > 53 89 S 0.46277342522142 0.33875710728350 0.94943997571140 32.065 > 57 90 S 0.96277342522142 0.33875710728350 0.94943997571140 32.065 > 57 91 S 0.46277342522142 0.83875710728350 0.94943997571140 32.065 > 57 92 S 0.96277342522142 0.83875710728350 0.94943997571140 32.065 > 57 93 S 0.46277342522142 0.41124289271650 0.30056002428860 32.065 > 61 94 S 0.96277342522142 0.41124289271650 0.30056002428860 32.065 > 61 95 S 0.46277342522142 0.91124289271650 0.30056002428860 32.065 > 61 96 S 0.96277342522142 0.91124289271650 0.30056002428860 32.065 > 61 97 S 0.41124289271650 0.03722657477858 0.69943997571140 32.065 > 65 98 S 0.91124289271650 0.03722657477858 0.69943997571140 32.065 > 65 99 S 0.41124289271650 0.53722657477858 0.69943997571140 32.065 > 65 100 S 0.91124289271650 0.53722657477858 0.69943997571140 32.065 > 65 101 S 0.33875710728350 0.21277342522142 0.19943997571140 32.065 > 69 102 S 0.83875710728350 0.21277342522142 0.19943997571140 32.065 > 69 103 S 0.33875710728350 0.71277342522142 0.19943997571140 32.065 > 69 104 S 0.83875710728350 0.71277342522142 0.19943997571140 32.065 > 69 105 S 0.28722657477858 0.41124289271650 0.44943997571140 32.065 > 73 106 S 0.78722657477858 0.41124289271650 0.44943997571140 32.065 > 73 107 S 0.28722657477858 0.91124289271650 0.44943997571140 32.065 > 73 108 S 0.78722657477858 0.91124289271650 0.44943997571140 32.065 > 73 109 S 0.08875710728350 0.28722657477858 0.55056002428860 32.065 > 77 110 S 0.58875710728350 0.28722657477858 0.55056002428860 32.065 > 77 111 S 0.08875710728350 0.78722657477858 0.55056002428860 32.065 > 77 112 S 0.58875710728350 0.78722657477858 0.55056002428860 32.065 > 77----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 7.8347431 0.0000000 0.0000000 0.0000000 7.8347431 0.0000000 0.0000000 0.0000000 7.8904257-------------------------- Born effective charges -------------------------- 1 Ca 2.4560613 -0.0609346 0.0000000 0.0609346 2.4560613 0.0000000 -0.0000000 0.0000000 2.7570906 2 Ca 2.4560613 0.0609346 0.0000000 -0.0609346 2.4560613 0.0000000 -0.0000000 0.0000000 2.7570906 3 La 4.3839784 -0.0000000 0.2150614 -0.0000000 3.9921770 0.0000000 0.1586193 0.0000000 4.0086372 4 La 3.9921770 -0.0000000 0.0000000 -0.0000000 4.3839784 0.2150614 -0.0000000 0.1586193 4.0086372 5 La 4.3839784 -0.0000000 -0.2150614 -0.0000000 3.9921770 0.0000000 -0.1586193 0.0000000 4.0086372 6 La 3.9921770 -0.0000000 0.0000000 -0.0000000 4.3839784 -0.2150614 -0.0000000 -0.1586193 4.0086372 7 S -2.3649640 0.0957225 0.1525606 0.0853366 -3.0511443 -0.2224180 0.0383094 -0.3955137 -2.6935913 8 S -3.0511443 0.0853366 0.2224180 0.0957225 -2.3649640 -0.1525606 0.3955137 -0.0383094 -2.6935913 9 S -3.0511443 -0.0853366 0.2224180 -0.0957225 -2.3649640 0.1525606 0.3955137 0.0383094 -2.6935913 10 S -3.0511443 0.0853366 -0.2224180 0.0957225 -2.3649640 0.1525606 -0.3955137 0.0383094 -2.6935913 11 S -2.3649640 -0.0957225 -0.1525606 -0.0853366 -3.0511443 -0.2224180 -0.0383094 -0.3955137 -2.6935913 12 S -2.3649640 -0.0957225 0.1525606 -0.0853366 -3.0511443 0.2224180 0.0383094 0.3955137 -2.6935913 13 S -3.0511443 -0.0853366 -0.2224180 -0.0957225 -2.3649640 -0.1525606 -0.3955137 -0.0383094 -2.6935913 14 S -2.3649640 0.0957225 -0.1525606 0.0853366 -3.0511443 0.2224180 -0.0383094 0.3955137 -2.6935913----------------------------------------------------------------------------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: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 09:27:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 09:27:03]-------------------------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 -4.273533550000000 4.273533550000000 4.295179180000000 b 4.273533550000000 -4.273533550000000 4.295179180000000 c 4.273533550000000 4.273533550000000 -4.295179180000000Atomic positions (fractional): 1 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 2 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 3 La 0.50444781997386 0.12500000000000 0.87944781997386 138.905 4 La 0.87500000000000 0.75444781997386 0.37944781997386 138.905 5 La 0.24555218002614 0.62500000000000 0.12055218002614 138.905 6 La 0.37500000000000 0.49555218002614 0.62055218002614 138.905 7 S 0.97610687473143 0.37304580972160 0.24803263587583 32.065 8 S 0.47807423885560 0.37501317384577 0.25196736412417 32.065 9 S 0.62695419027840 0.87498682615424 0.60306106500984 32.065 10 S 0.12304580972160 0.22610687473143 0.74803263587583 32.065 11 S 0.77389312526857 0.52192576114440 0.89693893499016 32.065 12 S 0.62498682615424 0.87695419027840 0.10306106500984 32.065 13 S 0.27192576114440 0.02389312526857 0.39693893499016 32.065 14 S 0.12501317384576 0.72807423885560 0.75196736412417 32.065-------------------------------- supercell ---------------------------------Lattice vectors: a 17.094134199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.094134199999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.590358360000000Atomic positions (fractional): 1 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 1 2 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 1 3 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 1 4 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 1 5 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 5 6 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 5 7 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 5 8 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 5 9 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 1 10 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 1 11 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 1 12 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 1 13 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 5 14 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 5 15 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 5 16 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 5 17 La 0.12500000000000 0.31472390998693 0.87500000000000 138.905 > 17 18 La 0.62500000000000 0.31472390998693 0.87500000000000 138.905 > 17 19 La 0.12500000000000 0.81472390998693 0.87500000000000 138.905 > 17 20 La 0.62500000000000 0.81472390998693 0.87500000000000 138.905 > 17 21 La 0.06472390998693 0.12500000000000 0.62500000000000 138.905 > 21 22 La 0.56472390998693 0.12500000000000 0.62500000000000 138.905 > 21 23 La 0.06472390998693 0.62500000000000 0.62500000000000 138.905 > 21 24 La 0.56472390998693 0.62500000000000 0.62500000000000 138.905 > 21 25 La 0.12500000000000 0.43527609001307 0.37500000000000 138.905 > 25 26 La 0.62500000000000 0.43527609001307 0.37500000000000 138.905 > 25 27 La 0.12500000000000 0.93527609001307 0.37500000000000 138.905 > 25 28 La 0.62500000000000 0.93527609001307 0.37500000000000 138.905 > 25 29 La 0.18527609001307 0.12500000000000 0.12500000000000 138.905 > 29 30 La 0.68527609001307 0.12500000000000 0.12500000000000 138.905 > 29 31 La 0.18527609001307 0.62500000000000 0.12500000000000 138.905 > 29 32 La 0.68527609001307 0.62500000000000 0.12500000000000 138.905 > 29 33 La 0.37500000000000 0.06472390998693 0.37500000000000 138.905 > 17 34 La 0.87500000000000 0.06472390998693 0.37500000000000 138.905 > 17 35 La 0.37500000000000 0.56472390998693 0.37500000000000 138.905 > 17 36 La 0.87500000000000 0.56472390998693 0.37500000000000 138.905 > 17 37 La 0.31472390998693 0.37500000000000 0.12500000000000 138.905 > 21 38 La 0.81472390998693 0.37500000000000 0.12500000000000 138.905 > 21 39 La 0.31472390998693 0.87500000000000 0.12500000000000 138.905 > 21 40 La 0.81472390998693 0.87500000000000 0.12500000000000 138.905 > 21 41 La 0.37500000000000 0.18527609001307 0.87500000000000 138.905 > 25 42 La 0.87500000000000 0.18527609001307 0.87500000000000 138.905 > 25 43 La 0.37500000000000 0.68527609001307 0.87500000000000 138.905 > 25 44 La 0.87500000000000 0.68527609001307 0.87500000000000 138.905 > 25 45 La 0.43527609001307 0.37500000000000 0.62500000000000 138.905 > 29 46 La 0.93527609001307 0.37500000000000 0.62500000000000 138.905 > 29 47 La 0.43527609001307 0.87500000000000 0.62500000000000 138.905 > 29 48 La 0.93527609001307 0.87500000000000 0.62500000000000 138.905 > 29 49 S 0.41124289271650 0.21277342522142 0.55056002428860 32.065 > 49 50 S 0.91124289271650 0.21277342522142 0.55056002428860 32.065 > 49 51 S 0.41124289271650 0.71277342522142 0.55056002428860 32.065 > 49 52 S 0.91124289271650 0.71277342522142 0.55056002428860 32.065 > 49 53 S 0.03722657477858 0.08875710728350 0.30056002428860 32.065 > 53 54 S 0.53722657477858 0.08875710728350 0.30056002428860 32.065 > 53 55 S 0.03722657477858 0.58875710728350 0.30056002428860 32.065 > 53 56 S 0.53722657477858 0.58875710728350 0.30056002428860 32.065 > 53 57 S 0.21277342522142 0.08875710728350 0.44943997571140 32.065 > 57 58 S 0.71277342522142 0.08875710728350 0.44943997571140 32.065 > 57 59 S 0.21277342522142 0.58875710728350 0.44943997571140 32.065 > 57 60 S 0.71277342522142 0.58875710728350 0.44943997571140 32.065 > 57 61 S 0.21277342522142 0.16124289271650 0.80056002428860 32.065 > 61 62 S 0.71277342522142 0.16124289271650 0.80056002428860 32.065 > 61 63 S 0.21277342522142 0.66124289271650 0.80056002428860 32.065 > 61 64 S 0.71277342522142 0.66124289271650 0.80056002428860 32.065 > 61 65 S 0.16124289271650 0.28722657477858 0.19943997571140 32.065 > 65 66 S 0.66124289271650 0.28722657477858 0.19943997571140 32.065 > 65 67 S 0.16124289271650 0.78722657477858 0.19943997571140 32.065 > 65 68 S 0.66124289271650 0.78722657477858 0.19943997571140 32.065 > 65 69 S 0.08875710728350 0.46277342522142 0.69943997571140 32.065 > 69 70 S 0.58875710728350 0.46277342522142 0.69943997571140 32.065 > 69 71 S 0.08875710728350 0.96277342522142 0.69943997571140 32.065 > 69 72 S 0.58875710728350 0.96277342522142 0.69943997571140 32.065 > 69 73 S 0.03722657477858 0.16124289271650 0.94943997571140 32.065 > 73 74 S 0.53722657477858 0.16124289271650 0.94943997571140 32.065 > 73 75 S 0.03722657477858 0.66124289271650 0.94943997571140 32.065 > 73 76 S 0.53722657477858 0.66124289271650 0.94943997571140 32.065 > 73 77 S 0.33875710728350 0.03722657477858 0.05056002428860 32.065 > 77 78 S 0.83875710728350 0.03722657477858 0.05056002428860 32.065 > 77 79 S 0.33875710728350 0.53722657477858 0.05056002428860 32.065 > 77 80 S 0.83875710728350 0.53722657477858 0.05056002428860 32.065 > 77 81 S 0.16124289271650 0.46277342522142 0.05056002428860 32.065 > 49 82 S 0.66124289271650 0.46277342522142 0.05056002428860 32.065 > 49 83 S 0.16124289271650 0.96277342522142 0.05056002428860 32.065 > 49 84 S 0.66124289271650 0.96277342522142 0.05056002428860 32.065 > 49 85 S 0.28722657477858 0.33875710728350 0.80056002428860 32.065 > 53 86 S 0.78722657477858 0.33875710728350 0.80056002428860 32.065 > 53 87 S 0.28722657477858 0.83875710728350 0.80056002428860 32.065 > 53 88 S 0.78722657477858 0.83875710728350 0.80056002428860 32.065 > 53 89 S 0.46277342522142 0.33875710728350 0.94943997571140 32.065 > 57 90 S 0.96277342522142 0.33875710728350 0.94943997571140 32.065 > 57 91 S 0.46277342522142 0.83875710728350 0.94943997571140 32.065 > 57 92 S 0.96277342522142 0.83875710728350 0.94943997571140 32.065 > 57 93 S 0.46277342522142 0.41124289271650 0.30056002428860 32.065 > 61 94 S 0.96277342522142 0.41124289271650 0.30056002428860 32.065 > 61 95 S 0.46277342522142 0.91124289271650 0.30056002428860 32.065 > 61 96 S 0.96277342522142 0.91124289271650 0.30056002428860 32.065 > 61 97 S 0.41124289271650 0.03722657477858 0.69943997571140 32.065 > 65 98 S 0.91124289271650 0.03722657477858 0.69943997571140 32.065 > 65 99 S 0.41124289271650 0.53722657477858 0.69943997571140 32.065 > 65 100 S 0.91124289271650 0.53722657477858 0.69943997571140 32.065 > 65 101 S 0.33875710728350 0.21277342522142 0.19943997571140 32.065 > 69 102 S 0.83875710728350 0.21277342522142 0.19943997571140 32.065 > 69 103 S 0.33875710728350 0.71277342522142 0.19943997571140 32.065 > 69 104 S 0.83875710728350 0.71277342522142 0.19943997571140 32.065 > 69 105 S 0.28722657477858 0.41124289271650 0.44943997571140 32.065 > 73 106 S 0.78722657477858 0.41124289271650 0.44943997571140 32.065 > 73 107 S 0.28722657477858 0.91124289271650 0.44943997571140 32.065 > 73 108 S 0.78722657477858 0.91124289271650 0.44943997571140 32.065 > 73 109 S 0.08875710728350 0.28722657477858 0.55056002428860 32.065 > 77 110 S 0.58875710728350 0.28722657477858 0.55056002428860 32.065 > 77 111 S 0.08875710728350 0.78722657477858 0.55056002428860 32.065 > 77 112 S 0.58875710728350 0.78722657477858 0.55056002428860 32.065 > 77----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 7.8347431 0.0000000 0.0000000 0.0000000 7.8347431 0.0000000 0.0000000 0.0000000 7.8904257-------------------------- Born effective charges -------------------------- 1 Ca 2.4560613 -0.0609346 0.0000000 0.0609346 2.4560613 0.0000000 -0.0000000 0.0000000 2.7570906 2 Ca 2.4560613 0.0609346 0.0000000 -0.0609346 2.4560613 0.0000000 -0.0000000 0.0000000 2.7570906 3 La 4.3839784 -0.0000000 0.2150614 -0.0000000 3.9921770 0.0000000 0.1586193 0.0000000 4.0086372 4 La 3.9921770 -0.0000000 0.0000000 -0.0000000 4.3839784 0.2150614 -0.0000000 0.1586193 4.0086372 5 La 4.3839784 -0.0000000 -0.2150614 -0.0000000 3.9921770 0.0000000 -0.1586193 0.0000000 4.0086372 6 La 3.9921770 -0.0000000 0.0000000 -0.0000000 4.3839784 -0.2150614 -0.0000000 -0.1586193 4.0086372 7 S -2.3649640 0.0957225 0.1525606 0.0853366 -3.0511443 -0.2224180 0.0383094 -0.3955137 -2.6935913 8 S -3.0511443 0.0853366 0.2224180 0.0957225 -2.3649640 -0.1525606 0.3955137 -0.0383094 -2.6935913 9 S -3.0511443 -0.0853366 0.2224180 -0.0957225 -2.3649640 0.1525606 0.3955137 0.0383094 -2.6935913 10 S -3.0511443 0.0853366 -0.2224180 0.0957225 -2.3649640 0.1525606 -0.3955137 0.0383094 -2.6935913 11 S -2.3649640 -0.0957225 -0.1525606 -0.0853366 -3.0511443 -0.2224180 -0.0383094 -0.3955137 -2.6935913 12 S -2.3649640 -0.0957225 0.1525606 -0.0853366 -3.0511443 0.2224180 0.0383094 0.3955137 -2.6935913 13 S -3.0511443 -0.0853366 -0.2224180 -0.0957225 -2.3649640 -0.1525606 -0.3955137 -0.0383094 -2.6935913 14 S -2.3649640 0.0957225 -0.1525606 0.0853366 -3.0511443 0.2224180 -0.0383094 0.3955137 -2.6935913----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx)Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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: 0.61, Number of G-points: 321, Lambda: 0.18Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/59) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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 2.744 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.872 ( -0.000 0.000 0.000) 0.000 2.872 ( 0.000 0.000 0.000) 0.000 2.924 ( 0.000 0.000 0.000) 0.000 3.020 ( 0.000 0.000 0.000) 0.000 3.687 ( 0.000 0.000 0.000) 0.000 3.687 ( 0.000 -0.000 0.000) 0.000 4.003 ( 0.000 0.000 0.000) 0.000 4.190 ( 0.000 0.000 0.000) 0.000 4.269 ( 0.000 0.000 0.000) 0.000 4.269 ( 0.000 0.000 0.000) 0.000 4.635 ( -0.000 -0.000 0.000) 0.000 4.788 ( 0.000 0.000 0.000) 0.000 4.788 ( 0.000 -0.000 0.000) 0.000 5.160 ( 0.000 -0.000 0.000) 0.000 5.284 ( -0.000 -0.000 0.000) 0.000 5.338 ( 0.000 0.000 0.000) 0.000 5.665 ( 0.000 0.000 0.000) 0.000 5.665 ( 0.000 0.000 0.000) 0.000 5.883 ( 0.000 0.000 0.000) 0.000 5.883 ( 0.000 -0.000 0.000) 0.000 5.948 ( 0.000 0.000 0.000) 0.000 6.198 ( 0.000 0.000 0.000) 0.000 6.198 ( 0.000 -0.000 0.000) 0.000 6.461 ( -0.000 -0.000 0.000) 0.000 6.461 ( -0.000 -0.000 0.000) 0.000 6.545 ( 0.000 0.000 0.000) 0.000 6.767 ( 0.000 0.000 0.000) 0.000 6.817 ( -0.000 0.000 0.000) 0.000 6.991 ( -0.000 -0.000 0.000) 0.000 6.991 ( 0.000 0.000 0.000) 0.000 7.422 ( 0.000 0.000 0.000) 0.000 7.562 ( 0.000 0.000 0.000) 0.000 7.771 ( 0.000 0.000 0.000) 0.000 7.959 ( 0.000 0.000 0.000) 0.000 8.525 ( -0.000 -0.000 0.000) 0.000 8.525 ( 0.000 0.000 0.000) 0.000 8.621 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/59) =======================q-point: ( 0.12 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 0.558 ( 0.000 18.707 19.158) 26.776 0.578 ( 0.000 19.163 19.622) 27.427 1.071 ( 0.000 39.485 32.333) 51.034 2.630 ( -0.000 -1.880 -5.904) 6.196 2.783 ( -0.000 -1.870 -10.656) 10.819 2.834 ( 0.000 -4.735 1.993) 5.138 2.891 ( 0.000 0.666 1.291) 1.452 2.962 ( 0.000 2.972 6.437) 7.090 3.087 ( 0.000 -2.635 5.124) 5.762 3.652 ( -0.000 -4.324 -0.358) 4.338 3.702 ( -0.000 1.441 -0.739) 1.619 3.900 ( -0.000 -0.376 -5.526) 5.539 4.203 ( 0.000 -6.284 3.125) 7.018 4.306 ( -0.000 1.794 -2.986) 3.483 4.367 ( 0.000 4.759 3.874) 6.137 4.676 ( 0.000 -6.246 2.221) 6.629 4.827 ( -0.000 6.905 -3.797) 7.880 4.871 ( -0.000 6.727 -2.198) 7.077 5.283 ( 0.000 -8.420 5.678) 10.155 5.318 ( -0.000 -0.912 -1.255) 1.551 5.352 ( 0.000 -1.621 5.710) 5.936 5.593 ( -0.000 -0.090 -7.069) 7.070 5.632 ( -0.000 2.288 -9.360) 9.636 5.824 ( 0.000 -8.306 2.258) 8.607 5.930 ( 0.000 2.626 -0.581) 2.690 6.061 ( 0.000 -6.969 2.301) 7.339 6.189 ( -0.000 -1.116 -0.146) 1.126 6.360 ( -0.000 -8.092 1.452) 8.221 6.421 ( 0.000 -4.593 1.644) 4.879 6.634 ( 0.000 9.692 0.639) 9.713 6.713 ( -0.000 0.155 -3.989) 3.992 6.885 ( 0.000 2.766 3.077) 4.137 7.011 ( 0.000 2.272 5.875) 6.299 7.087 ( 0.000 7.056 4.820) 8.545 7.415 ( -0.000 0.894 -1.737) 1.953 7.583 ( 0.000 -0.966 3.537) 3.666 7.747 ( -0.000 -0.049 -3.394) 3.394 7.950 ( 0.000 -1.476 0.364) 1.521 8.408 ( 0.000 -7.820 4.478) 9.012 8.497 ( -0.000 -2.550 -1.306) 2.865 8.642 ( -0.000 2.670 -0.843) 2.800 9.096 ( -0.000 9.406 -13.841) 16.734======================= Grid point 2 (3/59) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.094 ( 0.000 17.344 17.940) 24.953 1.125 ( 0.000 17.919 18.084) 25.458 2.067 ( 0.000 34.839 28.224) 44.837 2.552 ( -0.000 -0.170 -2.701) 2.706 2.581 ( -0.000 -2.170 -12.524) 12.711 2.762 ( -0.000 -8.119 0.226) 8.123 2.930 ( 0.000 0.676 2.815) 2.895 3.021 ( -0.000 -5.193 -2.224) 5.649 3.079 ( 0.000 -1.430 4.414) 4.640 3.613 ( 0.000 -2.744 4.070) 4.908 3.701 ( -0.000 -0.662 -0.721) 0.978 3.886 ( 0.000 0.264 1.422) 1.447 4.155 ( -0.000 -1.303 0.155) 1.312 4.232 ( -0.000 -3.431 -3.995) 5.266 4.487 ( 0.000 0.311 5.418) 5.427 4.658 ( 0.000 0.519 1.088) 1.205 4.835 ( -0.000 5.250 -8.047) 9.608 4.919 ( -0.000 6.011 -4.542) 7.534 5.210 ( -0.000 -6.940 0.289) 6.946 5.262 ( -0.000 -2.017 -2.452) 3.175 5.386 ( -0.000 -1.851 -0.255) 1.869 5.468 ( -0.000 -1.548 -8.332) 8.475 5.596 ( 0.000 2.599 0.830) 2.728 5.712 ( -0.000 -6.382 -1.780) 6.625 5.956 ( 0.000 -0.182 0.510) 0.541 5.978 ( -0.000 -1.135 -1.913) 2.225 6.161 ( -0.000 -2.018 -0.489) 2.077 6.263 ( -0.000 -7.413 1.112) 7.496 6.390 ( 0.000 -3.084 1.627) 3.487 6.660 ( -0.000 -0.490 -3.414) 3.449 6.801 ( 0.000 9.978 2.142) 10.205 6.987 ( 0.000 3.876 4.237) 5.742 7.150 ( 0.000 4.938 4.495) 6.678 7.299 ( 0.000 9.771 6.151) 11.546 7.402 ( -0.000 1.855 -2.285) 2.943 7.624 ( 0.000 -1.703 4.097) 4.437 7.673 ( -0.000 -1.942 -4.078) 4.517 7.929 ( -0.000 -1.293 -0.512) 1.391 8.360 ( 0.000 -6.506 2.464) 6.957 8.433 ( -0.000 -3.234 -0.046) 3.234 8.648 ( -0.000 1.133 -2.452) 2.701 9.006 ( -0.000 0.715 -8.266) 8.297======================= Grid point 3 (4/59) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.572 ( 0.000 14.221 15.258) 20.857 1.618 ( 0.000 15.607 15.278) 21.840 2.345 ( -0.000 -4.894 -11.624) 12.612 2.481 ( -0.000 -1.806 -7.555) 7.768 2.603 ( -0.000 -7.771 -1.173) 7.859 2.844 ( 0.000 8.854 8.407) 12.209 2.917 ( 0.000 5.074 4.378) 6.701 3.034 ( 0.000 6.143 10.066) 11.792 3.109 ( 0.000 -1.020 3.199) 3.358 3.652 ( -0.000 -3.095 -1.176) 3.311 3.663 ( 0.000 -0.646 2.684) 2.760 3.882 ( 0.000 -3.606 1.496) 3.904 4.119 ( -0.000 -0.027 -2.287) 2.287 4.248 ( 0.000 6.327 3.368) 7.167 4.478 ( -0.000 -7.242 -2.391) 7.627 4.656 ( -0.000 1.388 -4.463) 4.674 4.819 ( -0.000 5.391 -1.636) 5.634 4.909 ( -0.000 2.830 -4.954) 5.705 5.106 ( -0.000 -5.732 -0.792) 5.786 5.207 ( -0.000 -3.253 -1.531) 3.595 5.266 ( -0.000 -3.625 -5.575) 6.650 5.397 ( -0.000 0.154 -1.656) 1.663 5.526 ( -0.000 -7.063 -1.841) 7.299 5.723 ( 0.000 3.703 1.131) 3.872 5.948 ( 0.000 0.208 1.975) 1.986 6.009 ( 0.000 3.370 -0.081) 3.371 6.122 ( -0.000 -1.736 -0.502) 1.808 6.182 ( -0.000 -4.998 0.488) 5.021 6.375 ( 0.000 -1.690 1.172) 2.056 6.594 ( -0.000 -1.376 -3.535) 3.794 6.978 ( 0.000 8.357 3.221) 8.956 7.111 ( 0.000 3.120 5.061) 5.945 7.229 ( -0.000 0.783 -0.954) 1.234 7.399 ( 0.000 1.931 -0.414) 1.975 7.502 ( 0.000 5.078 -0.341) 5.090 7.626 ( 0.000 0.824 2.469) 2.603 7.654 ( 0.000 1.417 2.224) 2.636 7.892 ( -0.000 -2.348 -1.159) 2.619 8.280 ( -0.000 -5.019 -0.455) 5.039 8.423 ( 0.000 -2.449 2.892) 3.790 8.613 ( -0.000 0.471 -2.887) 2.926 8.892 ( -0.000 -2.003 -5.301) 5.666======================= Grid point 4 (5/59) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.866 ( 0.000 0.000 0.000) 0.000 1.924 ( 0.000 0.000 0.000) 0.000 2.156 ( 0.000 0.000 0.000) 0.000 2.297 ( 0.000 0.000 -0.000) 0.000 2.562 ( 0.000 0.000 0.000) 0.000 2.835 ( 0.000 0.000 0.000) 0.000 3.010 ( 0.000 0.000 0.000) 0.000 3.103 ( 0.000 0.000 0.000) 0.000 3.377 ( -0.000 -0.000 -0.000) 0.000 3.568 ( 0.000 0.000 0.000) 0.000 3.673 ( 0.000 0.000 0.000) 0.000 3.859 ( 0.000 0.000 0.000) 0.000 4.210 ( -0.000 -0.000 -0.000) 0.000 4.234 ( 0.000 0.000 0.000) 0.000 4.381 ( 0.000 0.000 0.000) 0.000 4.620 ( 0.000 0.000 0.000) 0.000 4.873 ( 0.000 -0.000 0.000) 0.000 4.889 ( -0.000 0.000 -0.000) 0.000 5.074 ( -0.000 0.000 -0.000) 0.000 5.097 ( 0.000 0.000 0.000) 0.000 5.224 ( 0.000 0.000 0.000) 0.000 5.392 ( 0.000 0.000 0.000) 0.000 5.452 ( 0.000 0.000 0.000) 0.000 5.757 ( 0.000 0.000 0.000) 0.000 5.985 ( 0.000 0.000 0.000) 0.000 6.031 ( 0.000 0.000 0.000) 0.000 6.112 ( 0.000 -0.000 0.000) 0.000 6.142 ( 0.000 0.000 0.000) 0.000 6.373 ( 0.000 0.000 0.000) 0.000 6.547 ( 0.000 0.000 0.000) 0.000 7.100 ( 0.000 0.000 0.000) 0.000 7.176 ( 0.000 -0.000 0.000) 0.000 7.195 ( 0.000 0.000 0.000) 0.000 7.396 ( 0.000 0.000 0.000) 0.000 7.534 ( 0.000 0.000 0.000) 0.000 7.613 ( 0.000 0.000 0.000) 0.000 7.797 ( 0.000 0.000 0.000) 0.000 7.814 ( -0.000 -0.000 -0.000) 0.000 8.235 ( 0.000 0.000 0.000) 0.000 8.420 ( 0.000 0.000 0.000) 0.000 8.601 ( 0.000 0.000 0.000) 0.000 8.829 ( 0.000 0.000 0.000) 0.000======================= Grid point 10 (6/59) =======================q-point: ( 0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 0.926 ( 9.367 9.367 20.921) 24.762 1.038 ( 14.822 14.822 19.225) 28.443 1.768 ( 19.966 19.966 35.887) 45.663 2.554 ( 0.035 0.035 -3.330) 3.331 2.594 ( -1.665 -1.665 -12.232) 12.457 2.860 ( -2.165 -2.165 1.410) 3.371 2.886 ( -0.870 -0.870 0.953) 1.556 3.078 ( -3.429 -3.429 -3.536) 6.001 3.081 ( -0.373 -0.373 7.792) 7.810 3.636 ( -2.544 -2.544 1.510) 3.901 3.700 ( 1.436 1.436 -0.518) 2.096 3.878 ( 1.386 1.386 1.605) 2.533 4.181 ( -3.988 -3.988 0.153) 5.642 4.251 ( -0.659 -0.659 -5.187) 5.270 4.495 ( 1.071 1.071 8.046) 8.187 4.643 ( -1.916 -1.916 -1.076) 2.915 4.813 ( 5.336 5.336 -5.800) 9.518 4.849 ( 3.679 3.679 -4.871) 7.128 5.271 ( -1.188 -1.188 -3.556) 3.933 5.283 ( -4.527 -4.527 1.101) 6.497 5.381 ( -4.034 -4.034 0.687) 5.746 5.500 ( 1.852 1.852 -7.456) 7.903 5.561 ( 4.195 4.195 -1.158) 6.044 5.830 ( -6.571 -6.571 1.379) 9.395 5.875 ( -2.514 -2.514 0.062) 3.555 6.077 ( -1.763 -1.763 -0.177) 2.499 6.085 ( -6.529 -6.529 -1.129) 9.303 6.360 ( -3.000 -3.000 0.873) 4.331 6.432 ( -1.639 -1.639 0.997) 2.523 6.653 ( 0.990 0.990 -4.352) 4.572 6.714 ( 7.141 7.141 2.070) 10.308 6.971 ( 3.444 3.444 3.541) 6.022 7.115 ( 1.676 1.676 7.057) 7.444 7.208 ( 4.412 4.412 6.189) 8.788 7.393 ( 1.427 1.427 -2.394) 3.131 7.643 ( -0.662 -0.662 4.983) 5.070 7.669 ( 2.109 2.109 -8.094) 8.625 7.939 ( -0.645 -0.645 -0.864) 1.257 8.416 ( -4.571 -4.571 -0.988) 6.540 8.458 ( -2.153 -2.153 1.795) 3.535 8.639 ( 1.864 1.864 -2.010) 3.315 8.989 ( 2.302 2.302 -7.280) 7.975======================= Grid point 11 (7/59) =======================q-point: ( 0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.379 ( 4.082 12.118 18.490) 22.481 1.519 ( 12.214 13.714 17.665) 25.482 2.388 ( -0.998 -2.288 -9.532) 9.854 2.429 ( 3.342 10.026 1.201) 10.637 2.657 ( 4.844 9.043 19.751) 22.256 2.771 ( 3.261 -7.049 0.128) 7.768 2.903 ( -4.533 0.240 -2.970) 5.425 2.961 ( -2.049 0.158 -0.366) 2.088 3.145 ( -1.702 -3.748 5.033) 6.502 3.630 ( -2.102 -0.719 -0.305) 2.242 3.712 ( 2.566 1.090 -1.034) 2.973 3.939 ( 1.202 -2.041 3.879) 4.545 4.125 ( 0.446 -1.151 -3.535) 3.744 4.173 ( -2.463 1.970 -0.512) 3.195 4.574 ( 1.721 -2.914 2.736) 4.352 4.627 ( -1.313 0.825 -2.437) 2.888 4.780 ( 3.944 2.950 -4.058) 6.381 4.837 ( 0.059 5.660 -5.872) 8.156 5.186 ( 0.408 -3.831 -2.017) 4.349 5.236 ( -2.983 -3.509 1.022) 4.717 5.304 ( -4.620 -4.447 -1.726) 6.641 5.417 ( 1.595 -1.278 -3.955) 4.452 5.662 ( 0.061 -4.984 2.520) 5.585 5.681 ( -0.610 -3.968 1.152) 4.177 5.868 ( -7.969 0.032 -0.374) 7.977 5.971 ( -5.861 -4.062 -0.423) 7.143 6.090 ( -0.057 2.039 0.158) 2.045 6.311 ( 2.228 -4.189 0.138) 4.747 6.419 ( 0.966 -1.286 0.602) 1.717 6.601 ( 0.250 -0.052 -4.402) 4.409 6.875 ( 4.486 8.879 3.286) 10.476 7.079 ( 3.017 4.094 3.436) 6.137 7.218 ( 3.404 2.648 0.914) 4.409 7.362 ( -0.306 6.727 -0.275) 6.740 7.416 ( 3.785 4.225 2.945) 6.392 7.598 ( 1.192 2.230 -4.400) 5.075 7.695 ( 0.328 -1.963 3.971) 4.442 7.909 ( -0.449 -0.918 -1.494) 1.810 8.328 ( -3.927 -5.279 -0.866) 6.636 8.446 ( -1.484 -1.982 1.301) 2.797 8.625 ( 2.116 0.484 -2.422) 3.253 8.905 ( -0.690 -0.664 -5.678) 5.758======================= Grid point 12 (8/59) =======================q-point: ( 0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.786 ( 2.125 10.189 13.265) 16.860 1.918 ( 8.867 7.420 11.271) 16.147 2.205 ( 0.617 -3.425 -5.301) 6.341 2.397 ( 3.697 -4.622 -7.101) 9.244 2.574 ( -1.108 -4.523 -2.151) 5.129 2.807 ( -3.114 0.304 -3.666) 4.820 2.950 ( -4.143 2.231 -0.071) 4.706 3.124 ( -2.289 -4.293 2.010) 5.264 3.305 ( 4.745 11.496 15.740) 20.060 3.581 ( -1.096 -0.699 -4.916) 5.085 3.681 ( 2.390 1.200 -4.860) 5.547 3.910 ( 2.279 -3.821 0.046) 4.449 4.136 ( 2.366 5.664 3.685) 7.160 4.261 ( -0.973 2.348 -1.591) 2.998 4.445 ( 2.501 -6.047 -2.829) 7.129 4.616 ( -0.645 0.511 -0.449) 0.937 4.806 ( -1.271 3.618 -1.339) 4.062 4.871 ( 0.306 2.467 2.262) 3.361 5.128 ( 0.180 -4.789 3.486) 5.926 5.168 ( -0.492 -7.439 -2.518) 7.869 5.226 ( -1.702 -1.749 1.049) 2.657 5.380 ( -1.713 0.154 0.588) 1.818 5.495 ( -1.995 -7.930 -0.756) 8.212 5.751 ( -0.442 0.357 1.976) 2.056 5.879 ( -9.722 1.425 0.532) 9.840 5.927 ( -8.639 -2.065 -0.333) 8.889 6.148 ( 5.394 3.261 1.328) 6.442 6.252 ( 5.134 -3.609 -0.407) 6.289 6.417 ( 3.282 -0.308 0.270) 3.307 6.531 ( -1.702 -0.468 -3.121) 3.586 7.050 ( 3.367 7.622 3.395) 8.997 7.165 ( 1.469 3.135 -0.377) 3.483 7.213 ( 2.575 1.132 -4.571) 5.367 7.389 ( 1.395 2.384 -1.427) 3.109 7.528 ( 3.506 3.908 0.979) 5.341 7.646 ( -0.794 1.147 1.095) 1.774 7.702 ( 2.642 2.649 1.111) 3.903 7.874 ( -0.439 -2.050 -0.987) 2.318 8.246 ( -3.104 -4.026 -0.525) 5.111 8.427 ( -2.696 -2.293 -0.491) 3.573 8.605 ( 2.761 0.782 -0.369) 2.893 8.828 ( -1.124 -0.596 -2.399) 2.716======================= Grid point 13 (9/59) =======================q-point: (-0.50 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.793 ( 3.577 -13.346 -9.676) 16.868 1.904 ( 8.106 -9.976 -7.683) 14.975 2.265 ( 0.305 3.848 9.193) 9.971 2.418 ( 4.999 9.093 9.249) 13.900 2.542 ( -2.167 0.344 -0.340) 2.221 2.808 ( -3.084 3.868 -0.668) 4.992 2.942 ( -4.794 0.571 -3.443) 5.930 3.074 ( -0.971 -1.791 -2.528) 3.247 3.295 ( 3.156 -15.183 -10.982) 19.002 3.572 ( -0.827 4.235 -1.263) 4.496 3.670 ( 2.688 4.025 -3.707) 6.096 3.862 ( 1.940 -0.195 -1.579) 2.509 4.121 ( 0.140 -1.626 -4.875) 5.141 4.358 ( 1.258 -3.254 2.984) 4.591 4.388 ( 3.324 4.964 3.129) 6.744 4.667 ( -0.821 -0.063 4.743) 4.814 4.839 ( -2.352 3.335 0.211) 4.087 4.930 ( 0.363 -2.806 3.992) 4.893 5.058 ( -1.203 -1.443 2.292) 2.964 5.183 ( 1.073 0.082 5.608) 5.710 5.239 ( -1.446 -0.424 3.819) 4.105 5.400 ( -1.816 -2.019 1.395) 3.053 5.456 ( -1.788 1.815 3.477) 4.310 5.766 ( -0.821 -1.377 1.486) 2.186 5.871 ( -9.310 -0.873 -2.119) 9.588 5.925 ( -8.640 0.171 1.590) 8.786 6.178 ( 6.380 -2.673 -0.947) 6.982 6.207 ( 5.630 1.861 -0.637) 5.964 6.391 ( 3.261 0.233 -2.720) 4.253 6.551 ( -1.805 2.541 2.571) 4.041 7.087 ( 2.061 -3.798 -3.765) 5.732 7.154 ( 2.440 0.323 -4.881) 5.466 7.215 ( 2.288 4.457 1.994) 5.392 7.432 ( 1.455 1.634 1.778) 2.819 7.542 ( 2.953 -0.810 -2.807) 4.154 7.605 ( 0.524 -0.482 -1.230) 1.422 7.774 ( 0.770 -7.999 -2.900) 8.544 7.820 ( 0.197 7.442 -0.277) 7.450 8.213 ( -3.003 0.369 0.058) 3.026 8.381 ( -2.592 0.645 -3.151) 4.131 8.630 ( 2.272 0.356 2.079) 3.100 8.853 ( -0.765 2.436 4.006) 4.751======================= Grid point 14 (10/59) =======================q-point: (-0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.388 ( 5.298 -18.920 -11.697) 22.866 1.527 ( 14.053 -17.156 -12.625) 25.519 2.485 ( -2.071 2.621 7.835) 8.518 2.549 ( -0.718 -0.039 -0.470) 0.860 2.619 ( 2.254 -13.474 -6.904) 15.307 2.683 ( 6.082 -4.794 -2.488) 8.134 2.892 ( -2.218 2.074 -3.197) 4.410 2.956 ( -1.635 2.121 1.493) 3.066 3.047 ( -1.457 0.200 -3.663) 3.947 3.558 ( -2.306 2.175 -6.018) 6.801 3.681 ( 2.459 4.514 -1.952) 5.498 3.862 ( -0.113 2.593 -1.596) 3.047 4.134 ( -1.741 2.779 1.110) 3.462 4.232 ( 2.047 -5.696 0.263) 6.058 4.503 ( 2.361 1.240 -1.032) 2.860 4.663 ( -2.177 -2.689 -1.554) 3.792 4.920 ( 1.651 -0.302 5.955) 6.187 4.964 ( -0.082 -0.033 3.874) 3.875 5.118 ( -1.697 1.821 1.700) 3.015 5.245 ( -0.851 -0.332 4.812) 4.898 5.334 ( -2.694 -0.205 5.288) 5.938 5.448 ( 0.324 3.772 5.703) 6.846 5.566 ( -0.291 3.996 3.502) 5.321 5.739 ( 1.720 -4.804 1.694) 5.376 5.853 ( -8.032 1.697 -0.726) 8.241 5.950 ( -8.897 0.446 1.703) 9.070 6.121 ( 4.406 -2.557 0.021) 5.094 6.243 ( 4.475 3.987 -1.004) 6.077 6.369 ( 1.810 1.949 -2.659) 3.761 6.626 ( -0.953 2.666 1.715) 3.310 6.953 ( 2.249 -7.304 -2.552) 8.057 7.076 ( 4.023 -2.699 -2.815) 5.603 7.239 ( 2.645 -3.263 -2.073) 4.684 7.418 ( 4.329 -1.502 -2.449) 5.196 7.479 ( -1.618 -8.290 -1.486) 8.576 7.604 ( -1.252 4.168 0.221) 4.358 7.625 ( 1.936 -1.902 -3.609) 4.515 7.889 ( -0.021 4.740 -2.599) 5.406 8.250 ( -3.341 4.451 -0.605) 5.598 8.366 ( -2.451 3.555 -2.611) 5.046 8.672 ( 2.253 -0.142 2.942) 3.708 8.985 ( -0.560 2.899 7.729) 8.274======================= Grid point 15 (11/59) =======================q-point: (-0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 0.934 ( 10.154 -21.085 -9.324) 25.192 1.083 ( 20.710 -19.384 -10.362) 30.200 1.814 ( 14.228 -40.497 -18.140) 46.599 2.583 ( -1.903 2.584 1.835) 3.696 2.715 ( -3.067 4.317 7.111) 8.866 2.786 ( 1.983 3.481 2.144) 4.544 2.871 ( -2.783 0.178 -0.779) 2.895 2.991 ( 0.033 0.486 -4.023) 4.052 3.032 ( -0.896 2.839 -2.242) 3.727 3.550 ( -3.442 5.582 -1.494) 6.726 3.715 ( 1.465 1.108 0.066) 1.838 3.884 ( -1.324 1.936 0.914) 2.517 4.110 ( -1.708 0.070 -2.312) 2.875 4.309 ( 1.504 4.672 5.088) 7.069 4.444 ( 1.313 -4.118 -1.926) 4.732 4.594 ( -2.476 0.571 -4.842) 5.468 4.953 ( 2.072 -4.166 2.678) 5.368 4.983 ( 2.420 -5.473 3.440) 6.903 5.150 ( -2.402 5.034 -3.999) 6.863 5.308 ( -0.471 -0.022 3.115) 3.150 5.361 ( -0.635 -2.008 0.701) 2.219 5.598 ( 2.527 3.981 4.244) 6.344 5.652 ( -0.262 0.787 5.690) 5.750 5.744 ( 0.823 0.532 2.842) 3.007 5.863 ( -7.609 0.563 -1.006) 7.696 6.010 ( -7.935 4.011 2.131) 9.143 6.104 ( 2.198 -1.662 0.938) 2.911 6.291 ( 1.871 4.353 -0.769) 4.800 6.366 ( 0.327 2.907 -2.455) 3.819 6.676 ( -1.590 2.214 0.576) 2.786 6.811 ( 3.876 -8.502 -0.808) 9.379 7.001 ( 6.536 -4.121 -0.497) 7.742 7.102 ( 2.319 -7.177 -3.619) 8.366 7.241 ( 2.723 -9.939 -4.091) 11.088 7.439 ( 0.892 -1.147 1.382) 2.005 7.567 ( 0.403 0.735 -3.458) 3.558 7.691 ( -2.398 4.731 0.147) 5.306 7.901 ( -0.715 3.981 -3.559) 5.388 8.314 ( -0.726 6.685 -1.390) 6.866 8.402 ( -4.974 2.934 -0.249) 5.780 8.693 ( 2.172 -1.648 1.516) 3.119 9.142 ( -0.473 1.773 8.682) 8.874======================= Grid point 16 (12/59) =======================q-point: (-0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 0.552 ( 18.677 -18.677 0.000) 26.414 0.696 ( 23.246 -23.246 0.000) 32.875 1.052 ( 34.947 -34.947 0.000) 49.423 2.660 ( -4.096 4.096 -0.000) 5.792 2.795 ( 0.466 -0.466 0.000) 0.658 2.831 ( -2.946 2.946 -0.000) 4.166 2.911 ( -1.212 1.212 -0.000) 1.713 2.943 ( 1.940 -1.940 0.000) 2.744 3.004 ( -0.594 0.594 -0.000) 0.840 3.630 ( -4.249 4.249 -0.000) 6.009 3.715 ( 0.780 -0.780 0.000) 1.102 3.949 ( -2.660 2.660 -0.000) 3.762 4.105 ( -3.435 3.435 -0.000) 4.858 4.342 ( 3.646 -3.646 0.000) 5.156 4.479 ( 0.368 -0.368 0.000) 0.520 4.538 ( -5.075 5.075 -0.000) 7.177 4.907 ( 6.360 -6.360 0.000) 8.994 4.910 ( 3.451 -3.451 0.000) 4.881 5.146 ( -1.255 1.255 -0.000) 1.775 5.319 ( 2.238 -2.238 0.000) 3.166 5.333 ( -0.370 0.370 -0.000) 0.523 5.689 ( 1.475 -1.475 0.000) 2.086 5.700 ( -0.998 0.998 -0.000) 1.411 5.814 ( -3.932 3.932 -0.000) 5.561 5.849 ( -2.511 2.511 -0.000) 3.551 6.071 ( 3.506 -3.506 0.000) 4.958 6.103 ( -6.115 6.115 -0.000) 8.648 6.342 ( -2.673 2.673 -0.000) 3.780 6.393 ( -2.873 2.873 -0.000) 4.063 6.689 ( 6.835 -6.835 0.000) 9.666 6.715 ( -2.571 2.571 -0.000) 3.635 6.933 ( 6.368 -6.368 0.000) 9.006 6.974 ( 3.811 -3.811 0.000) 5.390 7.090 ( 5.437 -5.437 0.000) 7.689 7.435 ( 0.865 -0.865 0.000) 1.223 7.550 ( -0.653 0.653 -0.000) 0.923 7.737 ( -2.426 2.426 -0.000) 3.431 7.920 ( -2.308 2.308 -0.000) 3.264 8.392 ( -0.988 0.988 -0.000) 1.398 8.431 ( -5.065 5.065 -0.000) 7.163 8.673 ( 2.301 -2.301 0.000) 3.254 9.260 ( -2.054 2.054 -0.000) 2.905======================= Grid point 19 (13/59) =======================q-point: ( 0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.720 ( 7.526 7.526 15.526) 18.824 1.935 ( 11.059 11.059 14.326) 21.209 2.242 ( -1.777 -1.777 -5.236) 5.808 2.434 ( 1.636 1.636 -3.340) 4.063 2.679 ( -2.487 -2.487 -9.652) 10.273 2.729 ( -3.669 -3.669 -2.235) 5.650 2.898 ( -2.904 -2.904 -1.453) 4.357 3.134 ( -3.438 -3.438 6.091) 7.794 3.252 ( 9.772 9.772 17.299) 22.141 3.569 ( 1.058 1.058 -6.486) 6.657 3.691 ( 0.857 0.857 -5.553) 5.684 3.976 ( -1.090 -1.090 0.027) 1.541 4.121 ( 4.565 4.565 0.294) 6.463 4.208 ( 1.690 1.690 5.404) 5.908 4.547 ( -0.477 -0.477 -7.205) 7.236 4.581 ( -1.168 -1.168 -2.125) 2.691 4.767 ( 1.201 1.201 0.624) 1.810 4.856 ( 2.024 2.024 3.977) 4.900 5.179 ( -0.677 -0.677 0.737) 1.208 5.215 ( -3.853 -3.853 2.856) 6.153 5.232 ( -5.090 -5.090 1.050) 7.275 5.353 ( -3.105 -3.105 -2.206) 4.914 5.586 ( -8.002 -8.002 -0.621) 11.334 5.731 ( -6.157 -6.157 -1.881) 8.908 5.760 ( 0.834 0.834 4.215) 4.377 5.883 ( -3.245 -3.245 0.258) 4.596 6.163 ( 4.455 4.455 2.196) 6.673 6.334 ( -0.003 -0.003 1.224) 1.224 6.423 ( 0.413 0.413 -0.644) 0.869 6.534 ( -0.830 -0.830 -4.601) 4.748 7.015 ( 6.846 6.846 3.941) 10.453 7.148 ( 3.474 3.474 -0.380) 4.928 7.228 ( 4.263 4.263 -7.915) 9.950 7.370 ( 2.293 2.293 0.109) 3.245 7.525 ( 5.730 5.730 1.489) 8.239 7.600 ( 2.422 2.422 0.658) 3.488 7.747 ( -0.058 -0.058 2.241) 2.243 7.874 ( -1.037 -1.037 -1.423) 2.044 8.253 ( -4.745 -4.745 -0.654) 6.742 8.414 ( -2.479 -2.479 -1.153) 3.691 8.637 ( 1.498 1.498 0.256) 2.134 8.818 ( -1.085 -1.085 -3.848) 4.143======================= Grid point 20 (14/59) =======================q-point: ( 0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.997 ( 6.238 1.816 4.951) 8.168 2.057 ( 4.318 -4.002 -0.130) 5.889 2.310 ( 5.382 -0.090 3.446) 6.391 2.393 ( 2.520 4.091 1.708) 5.100 2.511 ( 0.078 -1.948 -2.675) 3.311 2.690 ( -5.156 3.207 -2.405) 6.531 2.835 ( -6.401 -0.284 -3.459) 7.281 3.102 ( -3.149 -5.044 0.810) 6.001 3.464 ( 3.194 -1.401 -6.695) 7.550 3.518 ( 2.051 4.082 -2.581) 5.247 3.628 ( 1.301 3.945 -4.275) 5.960 3.924 ( 0.268 -3.499 -1.965) 4.022 4.209 ( 6.395 -2.529 -3.637) 7.779 4.302 ( 4.612 8.712 4.590) 10.874 4.469 ( 1.430 -1.952 1.819) 3.027 4.584 ( -3.147 4.889 -0.158) 5.816 4.809 ( -0.030 -1.808 3.257) 3.725 4.959 ( 0.992 -0.301 7.899) 7.967 5.104 ( -3.923 -8.456 -0.252) 9.326 5.190 ( -6.710 -2.620 4.355) 8.418 5.220 ( -0.505 -1.127 1.858) 2.231 5.356 ( -3.990 0.123 4.237) 5.821 5.472 ( -1.325 -6.682 2.307) 7.192 5.659 ( -11.077 -0.727 -0.953) 11.141 5.822 ( -0.463 -0.443 3.279) 3.341 5.869 ( -1.646 -1.144 1.517) 2.514 6.229 ( 3.754 2.471 -0.514) 4.523 6.335 ( 5.886 -3.158 1.465) 6.839 6.423 ( 0.114 0.260 -4.218) 4.227 6.480 ( -2.201 2.156 1.202) 3.307 7.148 ( 4.532 1.663 -4.183) 6.388 7.165 ( 3.302 3.479 -2.794) 5.551 7.183 ( 4.459 6.401 -0.315) 7.807 7.405 ( 0.366 2.059 0.574) 2.168 7.590 ( 5.669 2.988 -2.607) 6.918 7.648 ( 2.063 3.003 -2.326) 4.323 7.749 ( 2.695 0.667 -0.079) 2.778 7.846 ( -1.227 -1.530 -1.222) 2.311 8.178 ( -4.883 -3.464 -0.692) 6.027 8.338 ( -4.658 -2.672 -3.879) 6.624 8.677 ( 3.999 0.156 3.152) 5.094 8.800 ( -1.402 2.213 1.480) 3.009======================= Grid point 21 (15/59) =======================q-point: (-0.50 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.763 ( 9.057 -16.778 -6.606) 20.179 1.965 ( 14.670 -11.818 -6.712) 19.998 2.366 ( -3.610 5.668 5.916) 8.953 2.472 ( -3.380 4.625 -1.493) 5.920 2.631 ( 2.199 3.313 6.690) 7.782 2.740 ( -3.618 3.677 -1.059) 5.266 2.830 ( -3.628 5.101 1.167) 6.367 3.015 ( 0.535 -3.424 -5.094) 6.161 3.209 ( 3.898 -17.538 -7.082) 19.312 3.486 ( -1.586 3.802 -8.160) 9.141 3.638 ( 2.164 5.325 -3.954) 6.976 3.844 ( -1.676 -1.685 -2.463) 3.423 4.127 ( 7.451 0.437 -1.096) 7.543 4.374 ( 2.416 -5.626 -1.082) 6.218 4.516 ( 3.592 2.292 3.409) 5.457 4.652 ( -4.231 0.451 -0.548) 4.290 4.811 ( -2.976 4.111 -1.274) 5.233 5.010 ( -2.130 -2.989 4.238) 5.607 5.093 ( -2.577 -2.480 5.911) 6.909 5.243 ( -0.374 -0.604 4.575) 4.630 5.302 ( -3.849 2.526 9.303) 10.380 5.380 ( -3.211 -1.657 3.394) 4.957 5.510 ( -0.974 1.422 5.224) 5.501 5.668 ( -9.873 2.323 -0.251) 10.146 5.836 ( 1.341 -3.379 2.862) 4.627 5.883 ( -1.869 -1.828 2.747) 3.792 6.238 ( 3.256 0.407 -0.585) 3.333 6.293 ( 7.331 -3.244 0.083) 8.017 6.362 ( -0.158 0.960 -3.633) 3.761 6.565 ( -1.165 3.742 2.029) 4.413 7.069 ( 3.521 -2.838 -3.536) 5.740 7.144 ( 3.226 1.009 -2.766) 4.367 7.294 ( 4.719 3.414 1.069) 5.921 7.453 ( -0.732 3.447 -0.063) 3.525 7.536 ( 3.864 -2.276 -4.470) 6.331 7.594 ( 3.114 -1.780 -3.732) 5.177 7.748 ( 0.854 -7.170 -2.332) 7.588 7.797 ( 0.997 7.005 -4.138) 8.197 8.146 ( -5.812 0.283 -0.694) 5.860 8.264 ( -5.306 1.900 -3.935) 6.874 8.726 ( 4.487 -0.531 3.815) 5.913 8.915 ( -1.367 4.513 6.086) 7.699======================= Grid point 22 (16/59) =======================q-point: (-0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.405 ( 13.002 -19.267 -5.026) 23.781 1.655 ( 20.158 -16.435 -5.509) 26.586 2.496 ( 3.491 -5.638 -3.789) 7.637 2.517 ( 1.108 -2.814 -1.977) 3.613 2.580 ( -2.902 -5.647 -0.706) 6.388 2.752 ( -1.897 4.443 1.226) 4.984 2.857 ( 2.464 -2.880 1.145) 3.959 2.941 ( -0.823 3.348 -2.236) 4.109 3.013 ( 0.150 -2.176 2.277) 3.153 3.420 ( -4.126 3.706 -6.035) 8.197 3.694 ( 2.606 6.500 -1.059) 7.083 3.813 ( -4.373 0.280 -0.957) 4.486 4.157 ( 4.597 0.260 0.126) 4.606 4.274 ( 0.981 -2.835 1.317) 3.276 4.522 ( 2.119 -3.038 -0.852) 3.801 4.588 ( -1.766 -2.549 -3.149) 4.420 4.919 ( -2.821 9.139 -0.736) 9.593 5.034 ( -2.753 -1.172 2.819) 4.111 5.097 ( -2.740 -2.352 0.636) 3.667 5.318 ( 0.886 -1.210 3.907) 4.185 5.385 ( -0.762 -2.556 6.848) 7.349 5.533 ( -0.989 6.594 4.961) 8.311 5.590 ( -2.929 2.248 2.497) 4.457 5.706 ( -7.617 4.395 -0.916) 8.841 5.824 ( 2.145 -3.881 3.134) 5.430 5.886 ( -2.738 -2.172 1.804) 3.933 6.229 ( 5.967 -4.105 2.909) 7.805 6.272 ( 2.625 1.678 -1.304) 3.377 6.337 ( -0.443 1.494 -2.616) 3.045 6.629 ( -0.304 2.376 0.543) 2.456 6.971 ( 3.973 -5.510 -1.229) 6.903 7.126 ( 3.462 -1.292 0.350) 3.712 7.265 ( 7.081 -4.803 -3.116) 9.106 7.413 ( 0.733 -6.794 -3.773) 7.806 7.465 ( 2.796 -0.485 -0.648) 2.911 7.572 ( -3.262 3.968 -0.461) 5.157 7.618 ( 3.175 -4.807 -2.017) 6.104 7.821 ( -0.240 5.985 -5.181) 7.920 8.169 ( -6.887 4.547 -0.621) 8.276 8.283 ( -4.313 4.663 -1.258) 6.475 8.758 ( 3.760 -1.583 2.298) 4.682 9.073 ( -2.007 4.414 5.653) 7.448======================= Grid point 23 (17/59) =======================q-point: (-0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.087 ( 17.870 -17.870 0.000) 25.272 1.344 ( 20.769 -20.769 0.000) 29.372 2.005 ( 29.232 -29.232 0.000) 41.340 2.550 ( -3.247 3.247 -0.000) 4.592 2.693 ( -6.603 6.603 -0.000) 9.338 2.831 ( -3.995 3.995 -0.000) 5.650 2.837 ( 2.846 -2.846 0.000) 4.024 2.943 ( -2.216 2.216 -0.000) 3.134 3.017 ( 1.351 -1.351 0.000) 1.911 3.459 ( -6.491 6.491 -0.000) 9.179 3.741 ( 0.624 -0.624 0.000) 0.883 3.838 ( -4.633 4.633 -0.000) 6.552 4.105 ( 3.433 -3.433 0.000) 4.855 4.354 ( -5.459 5.459 -0.000) 7.720 4.448 ( 3.441 -3.441 0.000) 4.867 4.528 ( 1.645 -1.645 0.000) 2.327 4.981 ( -0.086 0.086 -0.000) 0.121 5.054 ( 1.789 -1.789 0.000) 2.530 5.080 ( -2.117 2.117 -0.000) 2.994 5.325 ( 0.297 -0.297 0.000) 0.419 5.402 ( 3.083 -3.083 0.000) 4.359 5.611 ( -3.396 3.396 -0.000) 4.803 5.690 ( -3.869 3.869 -0.000) 5.471 5.759 ( -2.597 2.597 -0.000) 3.673 5.806 ( 2.129 -2.129 0.000) 3.011 5.904 ( -5.002 5.002 -0.000) 7.074 6.189 ( 4.916 -4.916 0.000) 6.952 6.287 ( -1.121 1.121 -0.000) 1.585 6.335 ( -1.243 1.243 -0.000) 1.757 6.656 ( -1.301 1.301 -0.000) 1.839 6.879 ( 5.774 -5.774 0.000) 8.166 7.098 ( 3.948 -3.948 0.000) 5.584 7.138 ( 7.204 -7.204 0.000) 10.188 7.272 ( 6.449 -6.449 0.000) 9.120 7.459 ( 0.463 -0.463 0.000) 0.655 7.554 ( 1.756 -1.756 0.000) 2.483 7.632 ( -4.399 4.399 -0.000) 6.221 7.844 ( -2.765 2.765 -0.000) 3.910 8.255 ( -6.755 6.755 -0.000) 9.553 8.333 ( -3.227 3.227 -0.000) 4.563 8.743 ( 2.599 -2.599 0.000) 3.675 9.179 ( -3.355 3.355 -0.000) 4.745======================= Grid point 28 (18/59) =======================q-point: (-0.62 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 2.069 ( -0.577 -0.577 -0.832) 1.165 2.139 ( 0.030 0.030 0.162) 0.167 2.278 ( 1.376 1.376 -3.372) 3.893 2.376 ( 0.758 0.758 -4.693) 4.814 2.633 ( -1.147 -1.147 2.367) 2.870 2.637 ( 0.803 0.803 3.672) 3.844 2.762 ( 3.150 3.150 3.684) 5.781 3.051 ( -3.227 -3.227 -1.785) 4.900 3.371 ( 1.338 1.338 -9.637) 9.821 3.433 ( -2.327 -2.327 -6.289) 7.099 3.612 ( 3.426 3.426 -3.239) 5.828 3.846 ( -3.614 -3.614 -4.484) 6.800 4.306 ( 3.254 3.254 -0.329) 4.614 4.351 ( 6.252 6.252 -1.660) 8.996 4.545 ( 1.295 1.295 2.681) 3.247 4.559 ( 0.852 0.852 -0.070) 1.207 4.814 ( -5.586 -5.586 0.848) 7.945 4.952 ( -8.182 -8.182 -3.839) 12.191 5.143 ( 0.758 0.758 10.644) 10.698 5.189 ( -2.412 -2.412 8.501) 9.159 5.260 ( 0.282 0.282 5.265) 5.280 5.383 ( -3.367 -3.367 3.167) 5.718 5.509 ( -1.564 -1.564 4.199) 4.746 5.552 ( -2.598 -2.598 2.492) 4.440 5.873 ( -0.496 -0.496 3.716) 3.782 5.891 ( -0.529 -0.529 2.919) 3.013 6.253 ( 2.207 2.207 -1.519) 3.471 6.346 ( -0.689 -0.689 -3.941) 4.060 6.454 ( 1.516 1.516 2.990) 3.679 6.467 ( 0.935 0.935 1.226) 1.803 7.125 ( 3.221 3.221 -4.393) 6.328 7.153 ( 1.799 1.799 -3.458) 4.293 7.296 ( 4.935 4.935 2.444) 7.395 7.411 ( 0.920 0.920 -0.711) 1.482 7.613 ( 3.985 3.985 -5.330) 7.757 7.622 ( 2.315 2.315 -4.385) 5.472 7.762 ( 0.924 0.924 -2.398) 2.731 7.801 ( -0.981 -0.981 -2.984) 3.291 8.098 ( -3.624 -3.624 -0.711) 5.174 8.197 ( -4.670 -4.670 -4.693) 8.102 8.802 ( 2.440 2.440 5.581) 6.561 8.833 ( 1.400 1.400 3.906) 4.380======================= Grid point 30 (19/59) =======================q-point: (-0.50 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.860 ( 13.017 -16.386 -2.710) 21.102 2.114 ( 12.267 -9.565 -2.357) 15.733 2.279 ( -9.378 9.355 -1.040) 13.287 2.413 ( -4.152 5.821 -0.875) 7.203 2.657 ( -1.988 1.785 1.889) 3.272 2.685 ( -3.624 1.825 1.914) 4.486 2.887 ( 3.507 -0.268 -2.160) 4.127 2.975 ( -0.026 0.749 0.422) 0.860 3.207 ( 5.433 -10.795 -2.235) 12.290 3.340 ( -2.302 0.929 -5.101) 5.673 3.635 ( 2.375 4.701 -1.582) 5.499 3.740 ( -5.548 -0.814 -3.643) 6.687 4.280 ( 13.019 -1.318 -0.108) 13.086 4.401 ( 2.748 -4.263 -0.654) 5.115 4.555 ( -1.128 0.448 -0.881) 1.500 4.613 ( -0.033 -0.627 1.104) 1.270 4.721 ( -4.146 4.002 -2.143) 6.148 4.866 ( -15.419 0.654 -0.654) 15.446 5.171 ( 3.618 -5.248 1.359) 6.518 5.312 ( -3.168 3.551 2.252) 5.265 5.402 ( -1.127 -1.291 8.529) 8.700 5.421 ( -1.504 1.931 9.398) 9.712 5.548 ( -0.532 0.826 1.081) 1.461 5.574 ( -3.184 0.669 -0.028) 3.254 5.901 ( 1.237 -2.290 2.678) 3.734 5.917 ( 0.203 -1.802 2.417) 3.021 6.262 ( 1.528 1.265 -0.702) 2.105 6.299 ( -1.046 0.916 -2.530) 2.887 6.429 ( 7.202 -5.225 2.393) 9.214 6.572 ( -2.133 4.286 1.970) 5.178 7.088 ( 3.962 -2.284 -1.780) 4.907 7.146 ( 0.697 2.067 -1.340) 2.560 7.366 ( 3.773 2.027 -0.538) 4.316 7.421 ( -1.541 2.500 -1.360) 3.236 7.538 ( 5.286 -3.086 -3.095) 6.859 7.594 ( 3.332 -1.972 -3.092) 4.955 7.715 ( -0.017 0.853 -3.323) 3.431 7.746 ( -0.459 0.362 -3.276) 3.328 8.043 ( -3.884 -1.873 -1.375) 4.526 8.138 ( -6.381 3.646 -1.382) 7.478 8.852 ( 5.113 -2.273 3.166) 6.430 8.966 ( -2.555 5.284 4.140) 7.183======================= Grid point 31 (20/59) =======================q-point: (-0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.592 ( 16.552 -16.552 0.000) 23.408 1.895 ( 16.497 -16.497 0.000) 23.330 2.437 ( -10.861 10.861 -0.000) 15.360 2.465 ( -2.894 2.894 -0.000) 4.092 2.647 ( 11.443 -11.443 0.000) 16.183 2.714 ( -3.332 3.332 -0.000) 4.712 2.829 ( -3.877 3.877 -0.000) 5.483 3.024 ( 10.843 -10.843 0.000) 15.335 3.038 ( -1.347 1.347 -0.000) 1.904 3.314 ( -2.204 2.204 -0.000) 3.116 3.713 ( -3.730 3.730 -0.000) 5.275 3.716 ( -2.742 2.742 -0.000) 3.878 4.259 ( 6.374 -6.374 0.000) 9.014 4.291 ( 2.642 -2.642 0.000) 3.736 4.546 ( 3.389 -3.389 0.000) 4.793 4.556 ( -0.265 0.265 -0.000) 0.375 4.852 ( -6.516 6.516 -0.000) 9.215 4.931 ( -9.688 9.688 -0.000) 13.701 5.112 ( 3.190 -3.190 0.000) 4.511 5.349 ( -0.221 0.221 -0.000) 0.312 5.475 ( 1.626 -1.626 0.000) 2.299 5.546 ( -1.165 1.165 -0.000) 1.647 5.560 ( -3.253 3.253 -0.000) 4.601 5.596 ( -5.705 5.705 -0.000) 8.067 5.883 ( 2.668 -2.668 0.000) 3.773 5.905 ( 2.040 -2.040 0.000) 2.885 6.267 ( -0.258 0.258 -0.000) 0.365 6.299 ( -1.334 1.334 -0.000) 1.887 6.364 ( 6.594 -6.594 0.000) 9.325 6.627 ( -1.310 1.310 -0.000) 1.852 7.025 ( 4.251 -4.251 0.000) 6.012 7.154 ( 0.188 -0.188 0.000) 0.265 7.362 ( 6.722 -6.722 0.000) 9.507 7.379 ( 0.330 -0.330 0.000) 0.467 7.512 ( -2.517 2.517 -0.000) 3.559 7.513 ( 3.794 -3.794 0.000) 5.366 7.661 ( 4.367 -4.367 0.000) 6.176 7.758 ( -3.160 3.160 -0.000) 4.468 8.059 ( -5.624 5.624 -0.000) 7.953 8.204 ( -5.388 5.388 -0.000) 7.620 8.832 ( 3.550 -3.550 0.000) 5.020 9.070 ( -4.052 4.052 -0.000) 5.731======================= Grid point 39 (21/59) =======================q-point: ( 0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 2.044 ( 13.663 -13.663 0.000) 19.323 2.044 ( -13.663 13.663 -0.000) 19.323 2.307 ( 8.884 -8.884 0.000) 12.564 2.307 ( -8.884 8.884 -0.000) 12.564 2.671 ( 1.009 -1.009 0.000) 1.427 2.671 ( -1.009 1.009 -0.000) 1.427 2.921 ( 5.549 -5.549 0.000) 7.847 2.921 ( -5.549 5.549 -0.000) 7.847 3.283 ( 3.514 -3.514 0.000) 4.969 3.283 ( -3.514 3.514 -0.000) 4.969 3.644 ( 0.151 -0.151 0.000) 0.213 3.644 ( -0.151 0.151 -0.000) 0.213 4.418 ( 1.763 -1.763 0.000) 2.493 4.418 ( -1.763 1.763 -0.000) 2.493 4.580 ( 7.041 -7.041 0.000) 9.957 4.580 ( -7.041 7.041 -0.000) 9.957 4.683 ( 3.135 -3.135 0.000) 4.434 4.683 ( -3.135 3.135 -0.000) 4.434 5.245 ( 5.446 -5.446 0.000) 7.702 5.245 ( -5.446 5.446 -0.000) 7.702 5.507 ( 1.128 -1.128 0.000) 1.596 5.507 ( -1.128 1.128 -0.000) 1.596 5.528 ( 0.205 -0.205 0.000) 0.291 5.528 ( -0.205 0.205 -0.000) 0.291 5.935 ( 0.457 -0.457 0.000) 0.646 5.935 ( -0.457 0.457 -0.000) 0.646 6.269 ( 0.515 -0.515 0.000) 0.728 6.269 ( -0.515 0.515 -0.000) 0.728 6.541 ( 4.832 -4.832 0.000) 6.834 6.541 ( -4.832 4.832 -0.000) 6.834 7.123 ( 2.288 -2.288 0.000) 3.236 7.123 ( -2.288 2.288 -0.000) 3.236 7.388 ( 1.200 -1.200 0.000) 1.697 7.388 ( -1.200 1.200 -0.000) 1.697 7.593 ( 1.416 -1.416 0.000) 2.002 7.593 ( -1.416 1.416 -0.000) 2.002 7.685 ( 0.411 -0.411 0.000) 0.581 7.685 ( -0.411 0.411 -0.000) 0.581 8.042 ( 4.576 -4.576 0.000) 6.471 8.042 ( -4.576 4.576 -0.000) 6.471 8.947 ( 4.203 -4.203 0.000) 5.944 8.947 ( -4.203 4.203 -0.000) 5.944======================= Grid point 78 (22/59) =======================q-point: ( 0.12 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.282 ( 13.970 13.970 12.583) 23.423 1.527 ( 17.305 17.305 11.598) 27.082 2.403 ( 19.052 19.052 18.652) 32.769 2.519 ( -3.569 -3.569 -10.753) 11.879 2.555 ( 1.043 1.043 3.221) 3.543 2.809 ( 0.255 0.255 0.558) 0.665 2.830 ( -2.774 -2.774 1.191) 4.100 2.967 ( -3.952 -3.952 -5.196) 7.631 3.045 ( -2.301 -2.301 4.611) 5.644 3.558 ( -2.285 -2.285 5.550) 6.422 3.743 ( 1.070 1.070 0.314) 1.546 3.868 ( -2.949 -2.949 3.309) 5.323 4.134 ( 2.248 2.248 1.017) 3.338 4.217 ( -0.950 -0.950 -5.362) 5.528 4.543 ( 1.813 1.813 4.857) 5.492 4.611 ( -0.472 -0.472 1.571) 1.706 4.940 ( 2.276 2.276 -5.068) 6.004 4.942 ( 2.380 2.380 -6.975) 7.745 5.133 ( -6.095 -6.095 2.190) 8.894 5.251 ( 0.129 0.129 -4.322) 4.326 5.276 ( -2.119 -2.119 -4.808) 5.666 5.510 ( -2.499 -2.499 -7.857) 8.616 5.617 ( -3.631 -3.631 0.319) 5.145 5.714 ( 3.221 3.221 -3.303) 5.627 5.766 ( -5.020 -5.020 -0.432) 7.113 5.887 ( -4.865 -4.865 -0.590) 6.906 6.133 ( 4.135 4.135 -1.063) 5.943 6.310 ( -0.616 -0.616 1.058) 1.371 6.397 ( -1.080 -1.080 2.282) 2.746 6.641 ( -1.292 -1.292 -1.920) 2.650 6.911 ( 6.091 6.091 2.611) 9.001 7.093 ( 3.928 3.928 1.684) 5.805 7.241 ( 6.282 6.282 5.161) 10.275 7.365 ( 5.132 5.132 2.714) 7.748 7.451 ( 3.021 3.021 0.991) 4.386 7.627 ( -3.584 -3.584 -1.808) 5.382 7.635 ( 0.639 0.639 4.495) 4.585 7.920 ( -0.988 -0.988 0.677) 1.552 8.260 ( -5.874 -5.874 0.169) 8.308 8.377 ( -3.660 -3.660 2.945) 5.955 8.692 ( 1.899 1.899 -2.882) 3.939 9.001 ( -1.212 -1.212 -8.588) 8.757======================= Grid point 79 (23/59) =======================q-point: ( 0.25 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.673 ( 8.974 13.796 12.172) 20.470 1.919 ( 14.275 12.326 11.344) 22.010 2.316 ( -1.234 -3.569 -9.118) 9.869 2.497 ( -1.652 0.365 -2.469) 2.993 2.642 ( 3.778 -8.672 -4.049) 10.290 2.803 ( -3.243 -1.465 -2.809) 4.533 2.847 ( -7.666 -1.530 0.476) 7.832 3.031 ( -3.320 0.296 3.212) 4.629 3.166 ( 10.122 13.894 18.041) 24.920 3.609 ( 0.910 -0.544 2.408) 2.631 3.742 ( 1.248 -1.066 0.131) 1.646 3.880 ( -2.950 -3.547 3.932) 6.062 4.148 ( 5.581 0.384 1.064) 5.695 4.254 ( 1.444 9.194 0.673) 9.331 4.556 ( 3.807 -5.115 -1.792) 6.623 4.629 ( -1.510 1.617 -1.547) 2.700 4.852 ( 1.423 0.242 -6.024) 6.194 4.889 ( -1.020 2.026 -4.768) 5.280 5.052 ( -6.052 -6.824 1.107) 9.188 5.192 ( -0.176 0.199 -2.314) 2.329 5.226 ( -1.870 -0.693 -2.973) 3.581 5.352 ( -4.334 -3.509 -3.739) 6.714 5.493 ( -2.032 -6.504 -3.712) 7.760 5.696 ( -11.031 -2.724 -1.453) 11.455 5.763 ( 1.298 3.564 0.522) 3.829 5.851 ( -2.143 -0.584 -0.119) 2.224 6.202 ( 5.098 4.552 1.294) 6.956 6.306 ( 2.935 -1.661 0.646) 3.434 6.413 ( -0.880 -0.232 2.054) 2.247 6.571 ( -1.072 -2.666 -3.757) 4.730 7.053 ( 4.484 6.228 3.975) 8.643 7.175 ( 2.870 2.560 2.774) 4.741 7.319 ( 6.493 -1.009 -0.993) 6.645 7.431 ( -1.264 2.922 -2.606) 4.114 7.565 ( 4.708 2.561 3.412) 6.353 7.607 ( 1.434 4.125 3.313) 5.481 7.708 ( 2.228 1.943 3.196) 4.353 7.892 ( -0.046 -2.094 -1.464) 2.555 8.188 ( -5.064 -4.139 0.305) 6.547 8.361 ( -4.599 -3.655 2.478) 6.376 8.667 ( 2.744 0.626 -2.589) 3.825 8.868 ( -1.616 -1.898 -5.924) 6.427======================= Grid point 80 (24/59) =======================q-point: ( 0.38 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.981 ( 6.287 -0.000 -0.000) 6.287 2.022 ( 6.584 0.000 0.000) 6.584 2.280 ( 6.615 -0.000 -0.000) 6.615 2.419 ( 7.448 -0.000 -0.000) 7.448 2.503 ( -3.293 -0.000 -0.000) 3.293 2.751 ( -5.334 -0.000 -0.000) 5.334 2.861 ( -9.023 0.000 -0.000) 9.023 3.034 ( -5.121 -0.000 -0.000) 5.121 3.494 ( 7.273 0.000 0.000) 7.273 3.578 ( 2.610 -0.000 -0.000) 2.610 3.736 ( 1.944 -0.000 -0.000) 1.944 3.876 ( -2.074 -0.000 -0.000) 2.074 4.230 ( 5.318 -0.000 0.000) 5.318 4.345 ( 6.314 -0.000 -0.000) 6.314 4.425 ( 3.139 -0.000 -0.000) 3.139 4.618 ( -0.408 -0.000 -0.000) 0.408 4.827 ( -1.203 0.000 -0.000) 1.203 4.845 ( -2.666 -0.000 -0.000) 2.666 5.023 ( -4.399 -0.000 -0.000) 4.399 5.144 ( -4.079 -0.000 -0.000) 4.079 5.194 ( 1.319 -0.000 -0.000) 1.319 5.352 ( -5.777 -0.000 -0.000) 5.777 5.380 ( -0.868 0.000 -0.000) 0.868 5.662 ( -12.254 -0.000 -0.000) 12.254 5.797 ( -0.127 -0.000 -0.000) 0.127 5.846 ( -1.480 -0.000 -0.000) 1.480 6.267 ( 3.400 -0.000 0.000) 3.400 6.284 ( 6.059 -0.000 -0.000) 6.059 6.467 ( 2.106 0.000 0.000) 2.106 6.475 ( -4.087 -0.000 -0.000) 4.087 7.175 ( 4.156 -0.000 -0.000) 4.156 7.200 ( 2.012 -0.000 -0.000) 2.012 7.277 ( 4.783 -0.000 -0.000) 4.783 7.408 ( -0.796 -0.000 -0.000) 0.796 7.624 ( 2.111 -0.000 -0.000) 2.111 7.673 ( 8.752 -0.000 -0.000) 8.752 7.807 ( -0.217 -0.000 -0.000) 0.217 7.816 ( 0.518 0.000 0.000) 0.518 8.158 ( -4.377 -0.000 -0.000) 4.377 8.349 ( -5.485 -0.000 -0.000) 5.485 8.652 ( 3.151 -0.000 -0.000) 3.151 8.803 ( -1.766 -0.000 -0.000) 1.766======================= Grid point 85 (25/59) =======================q-point: (-0.12 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 0.774 ( 26.230 0.000 0.000) 26.230 0.784 ( 25.591 0.000 0.000) 25.591 1.573 ( 50.210 0.000 0.000) 50.210 2.624 ( -4.827 -0.000 -0.000) 4.827 2.737 ( -3.609 -0.000 -0.000) 3.609 2.844 ( -2.468 -0.000 -0.000) 2.468 2.923 ( 0.001 0.000 0.000) 0.001 2.935 ( 0.005 0.000 0.000) 0.005 2.984 ( -1.931 -0.000 -0.000) 1.931 3.572 ( -6.621 -0.000 -0.000) 6.621 3.708 ( -2.086 -0.000 -0.000) 2.086 3.909 ( -4.236 -0.000 -0.000) 4.236 4.106 ( 0.012 0.000 0.000) 0.012 4.301 ( -3.430 -0.000 -0.000) 3.430 4.499 ( 2.168 0.000 0.000) 2.168 4.524 ( -0.084 -0.000 -0.000) 0.084 4.964 ( 5.316 0.000 0.000) 5.316 4.996 ( 7.155 0.000 0.000) 7.155 5.116 ( -2.684 -0.000 -0.000) 2.684 5.343 ( 1.096 0.000 0.000) 1.096 5.348 ( 3.803 0.000 0.000) 3.803 5.604 ( -4.542 -0.000 -0.000) 4.542 5.734 ( -2.414 -0.000 -0.000) 2.414 5.746 ( 2.388 0.000 0.000) 2.388 5.920 ( -2.748 -0.000 -0.000) 2.748 6.063 ( 1.447 0.000 0.000) 1.447 6.169 ( -1.353 -0.000 -0.000) 1.353 6.223 ( -8.090 -0.000 -0.000) 8.090 6.343 ( -3.746 -0.000 -0.000) 3.746 6.700 ( -3.375 -0.000 -0.000) 3.375 6.777 ( 10.285 0.000 0.000) 10.285 6.934 ( 5.120 0.000 0.000) 5.120 7.061 ( 7.545 0.000 0.000) 7.545 7.192 ( 11.377 0.000 0.000) 11.377 7.445 ( 1.488 0.000 0.000) 1.488 7.536 ( -1.496 -0.000 -0.000) 1.496 7.703 ( -4.714 -0.000 -0.000) 4.714 7.867 ( -6.431 -0.000 -0.000) 6.431 8.292 ( -4.292 -0.000 -0.000) 4.292 8.457 ( -4.527 -0.000 -0.000) 4.527 8.683 ( 1.818 0.000 0.000) 1.818 9.225 ( -4.410 -0.000 -0.000) 4.410======================= Grid point 88 (26/59) =======================q-point: ( 0.25 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.971 ( 8.799 8.799 9.487) 15.648 2.151 ( 0.938 0.938 -3.441) 3.688 2.308 ( 8.412 8.412 7.739) 14.192 2.424 ( -1.421 -1.421 -4.280) 4.728 2.634 ( -2.805 -2.805 -2.120) 4.498 2.643 ( -1.494 -1.494 -7.482) 7.775 2.756 ( -4.501 -4.501 0.487) 6.384 2.993 ( -5.665 -5.665 2.644) 8.437 3.532 ( 7.570 7.570 8.645) 13.760 3.635 ( 2.987 2.987 -4.305) 6.031 3.708 ( 0.748 0.748 -4.664) 4.782 3.878 ( -5.081 -5.081 3.026) 7.797 4.308 ( 4.557 4.557 1.178) 6.552 4.327 ( 8.776 8.776 5.738) 13.673 4.527 ( -0.378 -0.378 -6.029) 6.052 4.584 ( 1.617 1.617 -2.377) 3.298 4.799 ( 0.675 0.675 -2.288) 2.479 4.874 ( -0.915 -0.915 3.758) 3.975 4.969 ( -8.351 -8.351 3.579) 12.340 5.069 ( -8.490 -8.490 -3.662) 12.553 5.235 ( 2.084 2.084 -0.026) 2.947 5.286 ( 0.627 0.627 0.990) 1.329 5.418 ( -3.809 -3.809 -0.251) 5.393 5.531 ( -6.996 -6.996 -1.184) 9.965 5.799 ( 1.569 1.569 1.058) 2.458 5.844 ( -0.150 -0.150 0.505) 0.548 6.283 ( 3.327 3.327 0.194) 4.710 6.363 ( 1.937 1.937 2.294) 3.573 6.411 ( -1.375 -1.375 0.808) 2.106 6.492 ( -1.684 -1.684 -3.612) 4.327 7.182 ( 4.652 4.652 3.765) 7.580 7.233 ( 2.204 2.204 -0.381) 3.140 7.323 ( 1.436 1.436 -5.997) 6.331 7.393 ( -0.780 -0.780 0.426) 1.183 7.670 ( 3.605 3.605 2.659) 5.750 7.706 ( 5.367 5.367 -0.046) 7.591 7.784 ( 2.567 2.567 1.814) 4.058 7.857 ( -0.772 -0.772 -2.196) 2.452 8.122 ( -3.528 -3.528 -0.295) 4.997 8.299 ( -5.330 -5.330 -0.624) 7.563 8.685 ( 1.807 1.807 0.741) 2.660 8.783 ( -1.267 -1.267 -1.894) 2.608======================= Grid point 89 (27/59) =======================q-point: (-0.62 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 2.000 ( 9.207 -10.536 -6.188) 15.299 2.167 ( 3.230 3.057 2.143) 4.937 2.329 ( 5.567 -3.480 -3.839) 7.606 2.452 ( -1.306 0.611 -1.533) 2.104 2.572 ( 0.519 5.022 4.461) 6.737 2.655 ( -8.266 2.519 0.638) 8.665 2.771 ( 0.974 3.738 2.865) 4.810 2.962 ( -6.756 -3.758 2.760) 8.209 3.475 ( 7.489 -6.964 -12.766) 16.357 3.604 ( 0.655 3.940 -8.060) 8.995 3.714 ( 1.113 4.430 -2.293) 5.111 3.819 ( -4.536 -4.205 -0.594) 6.214 4.310 ( 11.065 -1.902 -2.499) 11.502 4.419 ( 2.313 -5.883 -0.462) 6.338 4.545 ( 5.966 5.295 2.993) 8.520 4.613 ( 0.144 2.875 -0.984) 3.043 4.770 ( -4.164 2.780 -0.889) 5.085 4.898 ( -9.200 -3.773 0.277) 9.948 4.949 ( -0.649 -3.503 8.548) 9.260 5.063 ( -8.069 4.541 9.539) 13.294 5.245 ( 3.432 -0.091 -0.402) 3.457 5.317 ( -0.609 -1.805 0.991) 2.147 5.416 ( -0.640 0.882 5.720) 5.823 5.502 ( -9.520 1.111 2.428) 9.887 5.825 ( 1.670 -1.044 1.535) 2.497 5.851 ( 0.252 -0.562 1.183) 1.334 6.300 ( 2.856 0.434 -1.493) 3.252 6.367 ( 2.203 -1.740 -0.094) 2.809 6.394 ( 0.270 -2.092 -1.613) 2.656 6.499 ( -2.461 3.711 2.723) 5.219 7.185 ( 3.845 -3.107 -4.197) 6.484 7.227 ( 1.635 0.363 -3.074) 3.500 7.338 ( 3.175 4.762 1.736) 5.981 7.409 ( -2.275 0.279 2.180) 3.163 7.658 ( 6.028 -2.624 -3.919) 7.653 7.738 ( 3.547 0.127 -4.714) 5.900 7.794 ( 1.426 -4.033 -1.983) 4.715 7.839 ( 0.975 4.171 0.214) 4.289 8.090 ( -2.821 0.067 -1.255) 3.088 8.223 ( -7.705 0.877 -3.176) 8.380 8.727 ( 3.450 -1.132 3.624) 5.130 8.808 ( -2.165 2.304 4.457) 5.464======================= Grid point 90 (28/59) =======================q-point: (-0.50 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.703 ( 14.356 -14.356 -7.393) 21.607 2.000 ( 14.260 -14.260 -6.876) 21.307 2.382 ( -5.941 5.941 5.009) 9.781 2.479 ( -2.301 2.301 -0.096) 3.256 2.685 ( -1.433 1.433 0.338) 2.055 2.697 ( -5.859 5.859 -0.871) 8.331 2.902 ( -0.067 0.067 7.906) 7.906 2.963 ( -2.288 2.288 -1.476) 3.556 3.095 ( 14.597 -14.597 -13.606) 24.723 3.501 ( -2.196 2.196 -10.219) 10.680 3.743 ( -0.958 0.958 -1.280) 1.864 3.765 ( -2.857 2.857 -3.023) 5.046 4.266 ( 5.258 -5.258 0.846) 7.484 4.273 ( 6.156 -6.156 -0.748) 8.739 4.592 ( -1.300 1.300 -1.325) 2.266 4.597 ( 2.006 -2.006 -2.352) 3.685 4.882 ( -6.689 6.689 -1.606) 9.595 4.893 ( -6.269 6.269 2.411) 9.187 5.056 ( 2.434 -2.434 7.329) 8.097 5.259 ( 0.540 -0.540 5.357) 5.411 5.267 ( -0.460 0.460 7.790) 7.817 5.365 ( -4.857 4.857 6.185) 9.243 5.532 ( -1.888 1.888 4.394) 5.142 5.587 ( -5.724 5.724 2.110) 8.365 5.820 ( 3.063 -3.063 2.586) 5.045 5.859 ( 1.141 -1.141 1.613) 2.281 6.263 ( 3.064 -3.064 0.228) 4.339 6.335 ( 3.435 -3.435 -0.287) 4.866 6.356 ( -1.714 1.714 -2.579) 3.539 6.589 ( -2.495 2.495 2.406) 4.271 7.070 ( 4.732 -4.732 -3.155) 7.399 7.174 ( 1.556 -1.556 -2.148) 3.075 7.410 ( -0.639 0.639 0.142) 0.915 7.418 ( 3.082 -3.082 -0.922) 4.455 7.543 ( 0.594 -0.594 -2.847) 2.968 7.611 ( 5.678 -5.678 -5.791) 9.900 7.699 ( 3.399 -3.399 -2.460) 5.400 7.870 ( -2.430 2.430 -3.487) 4.896 8.094 ( -4.688 4.688 -1.844) 6.881 8.239 ( -5.637 5.637 -2.748) 8.433 8.758 ( 2.714 -2.714 4.150) 5.653 8.939 ( -2.787 2.787 7.195) 8.204======================= Grid point 92 (29/59) =======================q-point: (-0.25 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.208 ( 23.353 -7.896 0.000) 24.651 1.301 ( 20.480 -18.693 0.000) 27.729 2.294 ( 35.956 -6.720 0.000) 36.578 2.548 ( -1.440 2.533 -0.000) 2.913 2.664 ( -5.976 2.317 -0.000) 6.410 2.797 ( -2.067 0.908 -0.000) 2.258 2.882 ( 0.134 2.086 -0.000) 2.090 2.911 ( -4.294 0.373 -0.000) 4.310 2.995 ( 0.881 -2.859 0.000) 2.991 3.448 ( -5.656 4.137 -0.000) 7.008 3.652 ( -6.768 -1.817 -0.000) 7.008 3.843 ( -3.480 0.660 -0.000) 3.542 4.136 ( 2.091 1.352 0.000) 2.490 4.249 ( -3.483 -3.599 0.000) 5.008 4.537 ( 5.197 1.057 0.000) 5.303 4.555 ( 3.652 0.373 0.000) 3.671 4.944 ( -7.540 1.340 -0.000) 7.658 5.073 ( 3.818 1.236 0.000) 4.013 5.132 ( 4.083 0.154 0.000) 4.086 5.356 ( 2.520 1.441 0.000) 2.903 5.422 ( 3.780 -1.714 0.000) 4.151 5.548 ( -4.181 -0.520 -0.000) 4.213 5.696 ( -1.563 2.539 -0.000) 2.982 5.765 ( -2.641 3.528 -0.000) 4.407 5.841 ( 2.025 2.108 -0.000) 2.923 5.999 ( -0.591 9.328 -0.000) 9.347 6.139 ( 1.109 -7.639 0.000) 7.719 6.232 ( -2.680 -3.662 0.000) 4.538 6.304 ( -2.633 -1.306 -0.000) 2.939 6.637 ( -3.311 0.788 -0.000) 3.403 6.924 ( 7.081 -1.355 0.000) 7.209 7.058 ( 3.386 -5.941 0.000) 6.838 7.174 ( 5.591 -1.969 0.000) 5.927 7.351 ( 6.300 -1.817 0.000) 6.557 7.473 ( 2.175 1.872 0.000) 2.870 7.553 ( 4.402 -3.135 0.000) 5.404 7.606 ( -5.620 1.919 -0.000) 5.939 7.762 ( -8.782 -1.380 -0.000) 8.890 8.235 ( -2.938 2.189 -0.000) 3.664 8.340 ( -5.145 4.578 -0.000) 6.887 8.722 ( 0.523 -3.028 0.000) 3.072 9.141 ( -5.948 0.985 -0.000) 6.029======================= Grid point 93 (30/59) =======================q-point: (-0.12 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.207 ( 22.611 0.000 7.736) 23.898 1.224 ( 22.910 -0.000 9.668) 24.867 2.330 ( 35.876 0.000 11.404) 37.645 2.566 ( -0.898 0.000 -0.784) 1.192 2.659 ( -5.958 0.000 -2.221) 6.359 2.729 ( -1.105 0.000 -9.056) 9.123 2.874 ( -2.453 -0.000 1.009) 2.653 2.972 ( -2.832 -0.000 0.447) 2.867 2.996 ( -0.898 -0.000 4.870) 4.952 3.504 ( -3.984 -0.000 3.544) 5.332 3.646 ( -6.455 -0.000 0.873) 6.514 3.846 ( -4.091 -0.000 0.417) 4.112 4.176 ( 3.674 0.000 0.946) 3.794 4.198 ( -4.368 -0.000 -0.802) 4.441 4.494 ( 3.674 0.000 -2.257) 4.312 4.631 ( 2.855 -0.000 4.806) 5.591 4.953 ( -5.345 -0.000 -0.407) 5.361 5.037 ( 4.672 0.000 -5.617) 7.307 5.139 ( 2.193 0.000 0.443) 2.237 5.329 ( 1.932 0.000 -4.893) 5.261 5.399 ( 2.008 0.000 -1.356) 2.423 5.524 ( -3.262 0.000 -3.399) 4.711 5.633 ( -0.931 0.000 -6.812) 6.875 5.766 ( 3.454 0.000 -2.966) 4.553 5.912 ( -1.495 -0.000 2.205) 2.664 6.042 ( 1.471 0.000 -2.361) 2.782 6.125 ( -3.526 -0.000 -0.092) 3.528 6.153 ( -3.779 -0.000 0.268) 3.788 6.313 ( -3.015 -0.000 2.453) 3.887 6.646 ( -3.641 -0.000 -0.091) 3.642 6.919 ( 8.283 0.000 0.352) 8.291 7.011 ( 3.905 0.000 0.950) 4.019 7.182 ( 5.476 -0.000 2.607) 6.065 7.353 ( 3.736 -0.000 1.986) 4.231 7.488 ( 7.683 0.000 -0.538) 7.702 7.550 ( 0.940 -0.000 3.408) 3.535 7.623 ( -6.550 -0.000 -0.070) 6.551 7.811 ( -8.176 -0.000 6.843) 10.662 8.253 ( -2.465 -0.000 1.021) 2.668 8.378 ( -4.968 -0.000 -0.158) 4.970 8.686 ( -0.033 0.000 -1.522) 1.522 9.097 ( -4.790 0.000 -6.324) 7.933======================= Grid point 98 (31/59) =======================q-point: ( 0.38 -0.62 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 2.089 ( -0.815 -0.815 -2.633) 2.874 2.089 ( 0.815 0.815 -2.633) 2.874 2.368 ( -1.708 -1.708 -3.832) 4.530 2.368 ( 1.708 1.708 -3.832) 4.530 2.604 ( -0.090 -0.090 3.102) 3.105 2.604 ( 0.090 0.090 3.102) 3.105 2.922 ( -5.586 -5.586 4.130) 8.914 2.922 ( 5.586 5.586 4.130) 8.914 3.392 ( -0.147 -0.147 -10.966) 10.968 3.392 ( 0.147 0.147 -10.966) 10.968 3.724 ( -4.164 -4.164 -3.247) 6.724 3.724 ( 4.164 4.164 -3.247) 6.724 4.423 ( -2.776 -2.776 -0.080) 3.926 4.423 ( 2.776 2.776 -0.080) 3.926 4.601 ( -0.106 -0.106 -1.658) 1.664 4.601 ( 0.106 0.106 -1.658) 1.664 4.714 ( -4.398 -4.398 -1.631) 6.430 4.714 ( 4.398 4.398 -1.631) 6.430 5.168 ( -0.069 -0.069 11.205) 11.205 5.168 ( 0.069 0.069 11.205) 11.205 5.295 ( -2.031 -2.031 2.280) 3.667 5.295 ( 2.031 2.031 2.280) 3.667 5.502 ( -0.953 -0.953 5.197) 5.369 5.502 ( 0.953 0.953 5.197) 5.369 5.876 ( -0.435 -0.435 2.603) 2.674 5.876 ( 0.435 0.435 2.603) 2.674 6.309 ( -1.564 -1.564 -2.120) 3.063 6.309 ( 1.564 1.564 -2.120) 3.063 6.481 ( -0.022 -0.022 2.423) 2.423 6.481 ( 0.022 0.022 2.423) 2.423 7.173 ( -0.173 -0.173 -3.381) 3.390 7.173 ( 0.173 0.173 -3.381) 3.390 7.401 ( -1.867 -1.867 0.968) 2.812 7.401 ( 1.867 1.867 0.968) 2.812 7.668 ( -0.080 -0.080 -4.594) 4.595 7.668 ( 0.080 0.080 -4.594) 4.595 7.785 ( -0.072 -0.072 -4.463) 4.465 7.785 ( 0.072 0.072 -4.463) 4.465 8.078 ( -2.275 -2.275 -2.354) 3.987 8.078 ( 2.275 2.275 -2.354) 3.987 8.848 ( -0.249 -0.249 5.588) 5.599 8.848 ( 0.249 0.249 5.588) 5.599======================= Grid point 101 (32/59) =======================q-point: (-0.38 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.662 ( 19.751 -10.544 0.000) 22.389 1.845 ( 15.028 -18.769 0.000) 24.044 2.419 ( -8.476 7.619 -0.000) 11.397 2.468 ( -4.531 4.261 -0.000) 6.220 2.705 ( -0.572 2.195 -0.000) 2.268 2.742 ( 0.483 2.287 -0.000) 2.338 2.818 ( 0.452 -0.215 0.000) 0.500 2.963 ( -0.492 -5.166 0.000) 5.190 3.133 ( 13.468 -2.222 0.000) 13.650 3.329 ( -1.560 2.936 -0.000) 3.325 3.589 ( -4.357 -2.928 -0.000) 5.250 3.786 ( -2.346 3.185 -0.000) 3.956 4.121 ( -2.754 -7.521 0.000) 8.010 4.351 ( 5.190 -3.022 0.000) 6.006 4.575 ( 0.868 1.904 -0.000) 2.093 4.636 ( 8.518 0.681 0.000) 8.545 4.757 ( -9.607 3.924 -0.000) 10.377 5.058 ( -0.146 9.071 -0.000) 9.072 5.156 ( 4.848 0.801 0.000) 4.913 5.372 ( 0.787 2.020 -0.000) 2.168 5.483 ( 1.402 -0.547 0.000) 1.505 5.505 ( -0.904 -0.210 -0.000) 0.928 5.593 ( -2.662 5.552 -0.000) 6.158 5.620 ( -2.393 5.684 -0.000) 6.167 5.907 ( 4.062 -1.020 0.000) 4.188 5.945 ( 2.782 1.904 0.000) 3.371 6.232 ( -2.108 -3.047 0.000) 3.705 6.271 ( -1.688 -1.751 0.000) 2.432 6.334 ( 3.801 -7.638 0.000) 8.532 6.591 ( -3.583 -0.694 -0.000) 3.649 7.022 ( 2.415 -2.836 0.000) 3.725 7.121 ( -2.636 -1.854 -0.000) 3.223 7.285 ( 1.159 -5.058 0.000) 5.189 7.422 ( -4.711 -2.618 -0.000) 5.389 7.449 ( 0.915 -0.473 0.000) 1.031 7.547 ( 0.306 -0.858 0.000) 0.911 7.665 ( -5.147 -1.764 -0.000) 5.441 7.716 ( 7.527 -1.657 0.000) 7.707 8.127 ( -0.279 7.598 -0.000) 7.603 8.210 ( -3.371 4.573 -0.000) 5.681 8.794 ( 0.731 -5.626 0.000) 5.674 9.028 ( -6.824 1.475 -0.000) 6.981======================= Grid point 102 (33/59) =======================q-point: (-0.25 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.570 ( 20.859 -5.776 4.200) 22.047 1.647 ( 18.414 -12.681 6.805) 23.371 2.480 ( -3.738 1.757 -0.033) 4.130 2.524 ( -5.573 4.592 -2.842) 7.760 2.686 ( -0.391 -3.207 -5.969) 6.787 2.760 ( -0.354 3.036 1.239) 3.298 2.875 ( -5.751 1.472 3.410) 6.846 2.887 ( 5.113 -2.256 1.608) 5.815 3.127 ( 18.515 -1.547 2.811) 18.791 3.423 ( -3.905 3.161 5.334) 7.327 3.561 ( -5.670 -2.082 1.694) 6.273 3.804 ( -2.425 -1.851 1.640) 3.463 4.069 ( -6.309 -0.556 0.304) 6.341 4.322 ( 6.754 -2.009 1.184) 7.145 4.548 ( 2.903 -0.488 -4.809) 5.639 4.678 ( 4.799 1.802 2.829) 5.855 4.820 ( -8.543 2.012 1.738) 8.947 5.090 ( 2.650 0.494 -4.366) 5.131 5.175 ( 2.846 1.319 -1.550) 3.499 5.347 ( 1.707 1.417 -5.954) 6.354 5.432 ( 1.865 -0.456 -4.928) 5.289 5.487 ( -0.424 1.716 -3.664) 4.068 5.605 ( -0.389 2.979 -5.438) 6.212 5.769 ( -1.295 7.808 2.924) 8.437 5.872 ( 3.971 0.243 -2.692) 4.804 5.989 ( 0.892 6.612 -1.797) 6.910 6.155 ( -0.020 -8.858 1.530) 8.990 6.196 ( 0.471 -4.934 -2.126) 5.393 6.291 ( -2.563 -2.265 3.253) 4.720 6.585 ( -3.718 0.303 0.219) 3.737 7.005 ( 2.892 -0.540 0.702) 3.025 7.079 ( -0.265 -2.990 0.017) 3.002 7.241 ( -0.001 -2.507 0.889) 2.660 7.379 ( -2.093 -3.681 2.511) 4.923 7.488 ( -3.654 1.463 1.555) 4.232 7.548 ( -1.549 -0.280 1.458) 2.146 7.690 ( -1.675 -1.611 4.751) 5.289 7.706 ( 5.582 -1.012 3.239) 6.532 8.216 ( -0.038 3.432 -0.055) 3.432 8.283 ( -2.755 3.886 1.919) 5.136 8.705 ( -0.767 -3.815 -1.960) 4.357 9.009 ( -6.488 0.565 -4.402) 7.861======================= Grid point 103 (34/59) =======================q-point: (-0.12 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.628 ( 17.093 -0.000 8.863) 19.254 1.686 ( 18.988 -0.000 10.566) 21.730 2.440 ( -5.365 0.000 -10.973) 12.214 2.490 ( -9.144 0.000 -4.792) 10.324 2.565 ( 0.602 0.000 -2.861) 2.923 2.814 ( -5.540 -0.000 1.877) 5.850 2.916 ( -1.675 -0.000 3.571) 3.945 2.973 ( 6.693 -0.000 8.731) 11.002 3.170 ( 19.865 0.000 4.527) 20.374 3.541 ( -5.647 -0.000 6.185) 8.375 3.578 ( -4.004 -0.000 3.302) 5.191 3.813 ( -2.119 -0.000 2.148) 3.017 4.083 ( -4.517 -0.000 1.562) 4.779 4.330 ( 6.846 0.000 1.934) 7.113 4.457 ( -1.584 0.000 -6.425) 6.617 4.721 ( 2.159 0.000 -0.204) 2.169 4.858 ( -6.451 -0.000 1.282) 6.577 4.988 ( 3.883 0.000 -7.366) 8.327 5.139 ( 1.757 0.000 -4.874) 5.181 5.268 ( 1.200 0.000 -6.309) 6.423 5.332 ( 0.218 0.000 -7.238) 7.241 5.449 ( 2.205 0.000 -3.081) 3.789 5.536 ( -0.914 0.000 -6.253) 6.319 5.795 ( 4.410 0.000 -2.206) 4.931 5.932 ( 1.173 -0.000 1.896) 2.229 6.066 ( 2.416 0.000 -2.237) 3.293 6.090 ( -1.389 -0.000 1.486) 2.034 6.102 ( -3.029 -0.000 1.785) 3.516 6.321 ( -1.607 -0.000 3.279) 3.651 6.591 ( -3.260 -0.000 -0.823) 3.363 7.021 ( 2.461 -0.000 2.653) 3.619 7.074 ( 1.245 -0.000 2.672) 2.948 7.223 ( -3.465 -0.000 -0.887) 3.577 7.393 ( -0.283 -0.000 3.001) 3.014 7.516 ( -3.988 -0.000 0.698) 4.048 7.577 ( 0.462 -0.000 2.180) 2.228 7.719 ( 9.876 0.000 3.134) 10.361 7.784 ( -7.899 -0.000 4.780) 9.232 8.237 ( -0.362 -0.000 -0.093) 0.374 8.353 ( -0.763 -0.000 3.203) 3.293 8.643 ( -1.472 0.000 -2.394) 2.810 8.933 ( -4.549 0.000 -5.909) 7.457======================= Grid point 108 (35/59) =======================q-point: ( 0.50 -0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 2.076 ( 13.794 -9.444 0.000) 16.717 2.076 ( -9.444 13.794 -0.000) 16.717 2.274 ( 6.805 -10.375 0.000) 12.408 2.274 ( -10.375 6.805 -0.000) 12.408 2.667 ( -0.068 -0.239 0.000) 0.248 2.667 ( -0.239 -0.068 0.000) 0.248 2.924 ( 0.790 -1.654 0.000) 1.833 2.924 ( -1.654 0.790 0.000) 1.833 3.279 ( 0.284 -0.977 0.000) 1.017 3.279 ( -0.977 0.284 0.000) 1.017 3.667 ( 2.687 0.463 0.000) 2.727 3.667 ( 0.463 2.687 0.000) 2.727 4.317 ( 3.161 -11.965 0.000) 12.376 4.317 ( -11.965 3.161 -0.000) 12.376 4.568 ( 2.254 -2.090 0.000) 3.074 4.568 ( -2.090 2.254 -0.000) 3.074 4.851 ( 13.122 1.842 0.000) 13.251 4.851 ( 1.842 13.122 0.000) 13.251 5.270 ( 6.008 -2.826 0.000) 6.640 5.270 ( -2.826 6.008 -0.000) 6.640 5.505 ( 0.886 0.359 0.000) 0.956 5.505 ( 0.359 0.886 0.000) 0.956 5.546 ( 2.397 -0.151 0.000) 2.402 5.546 ( -0.151 2.397 -0.000) 2.402 5.955 ( 1.476 1.089 0.000) 1.835 5.955 ( 1.089 1.476 0.000) 1.835 6.247 ( -1.408 -1.624 0.000) 2.150 6.247 ( -1.624 -1.408 0.000) 2.150 6.509 ( 2.683 -6.706 0.000) 7.223 6.509 ( -6.706 2.683 -0.000) 7.223 7.083 ( -1.793 -3.560 0.000) 3.986 7.083 ( -3.560 -1.793 0.000) 3.986 7.350 ( -1.676 -3.156 0.000) 3.574 7.350 ( -3.156 -1.676 0.000) 3.574 7.515 ( -2.027 -6.484 0.000) 6.794 7.515 ( -6.484 -2.027 -0.000) 6.794 7.727 ( 5.030 -1.143 0.000) 5.158 7.727 ( -1.143 5.030 -0.000) 5.158 8.104 ( 5.220 2.503 0.000) 5.789 8.104 ( 2.503 5.220 0.000) 5.789 8.904 ( 1.267 -6.833 0.000) 6.949 8.904 ( -6.833 1.267 -0.000) 6.949======================= Grid point 110 (36/59) =======================q-point: (-0.38 0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.952 ( 16.567 -7.988 1.819) 18.482 2.069 ( 11.293 -12.822 2.189) 17.226 2.297 ( -7.737 9.899 0.829) 12.591 2.380 ( -6.909 5.031 0.089) 8.547 2.662 ( -1.289 1.028 -1.078) 1.970 2.696 ( -3.345 2.607 -0.120) 4.243 2.790 ( -4.132 -4.037 -7.258) 9.276 2.985 ( 2.586 -1.852 6.072) 6.855 3.275 ( -1.532 1.737 3.865) 4.506 3.367 ( 0.570 -0.099 7.045) 7.069 3.581 ( 3.484 -0.872 -3.546) 5.047 3.804 ( 0.888 1.640 5.520) 5.827 4.131 ( 4.260 -11.625 0.970) 12.419 4.364 ( -5.103 2.107 -0.522) 5.546 4.565 ( -0.173 0.944 -1.840) 2.075 4.588 ( -5.482 2.529 -0.880) 6.101 4.853 ( 11.272 -0.317 1.127) 11.332 5.050 ( -0.686 7.979 0.293) 8.014 5.219 ( 5.690 -0.457 -3.097) 6.494 5.320 ( -1.376 3.781 -4.849) 6.301 5.422 ( 0.923 3.040 -8.997) 9.542 5.491 ( 4.914 3.039 -3.931) 6.988 5.568 ( 1.495 1.533 -1.687) 2.725 5.628 ( -0.739 6.849 1.740) 7.105 5.932 ( 2.776 -0.286 -3.610) 4.563 5.955 ( 1.600 2.095 -2.923) 3.936 6.198 ( -2.382 -3.342 0.483) 4.132 6.279 ( -1.825 -1.286 4.573) 5.089 6.379 ( 4.443 -8.681 -1.694) 9.898 6.522 ( -4.930 1.047 -0.802) 5.103 7.027 ( -3.533 -3.491 0.741) 5.021 7.075 ( -3.792 -2.409 2.111) 4.964 7.262 ( -3.918 -4.603 -2.238) 6.446 7.366 ( -4.345 -1.418 2.917) 5.422 7.461 ( -3.145 -5.107 3.947) 7.180 7.516 ( -6.227 -2.723 5.086) 8.489 7.709 ( 4.893 -1.886 1.573) 5.475 7.802 ( 2.345 2.683 1.235) 3.771 8.162 ( 3.895 5.730 0.319) 6.935 8.215 ( 2.208 5.070 2.859) 6.225 8.779 ( 0.126 -6.758 -2.558) 7.227 8.896 ( -7.237 0.882 -3.049) 7.903======================= Grid point 111 (37/59) =======================q-point: (-0.25 0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.891 ( 12.751 -5.259 3.174) 14.153 1.985 ( 13.071 -5.416 4.790) 14.937 2.330 ( -4.192 1.969 -6.726) 8.166 2.419 ( -4.951 -2.134 -5.194) 7.486 2.557 ( -2.546 0.721 -5.565) 6.162 2.706 ( -5.131 1.779 2.165) 5.846 2.829 ( -4.460 3.002 6.025) 8.075 3.056 ( 4.235 -1.502 6.995) 8.314 3.388 ( -1.554 2.570 5.609) 6.362 3.458 ( 3.197 0.799 3.588) 4.871 3.553 ( -0.310 -1.687 1.964) 2.607 3.846 ( 2.151 -3.583 3.041) 5.168 4.068 ( 2.294 -2.759 5.566) 6.622 4.333 ( -5.642 -1.436 -5.196) 7.803 4.502 ( 3.797 -0.515 -4.080) 5.597 4.642 ( -8.278 3.425 -0.408) 8.968 4.852 ( 5.291 -0.368 -1.078) 5.412 5.037 ( 0.433 -1.190 -5.898) 6.032 5.172 ( 4.786 1.264 -4.383) 6.612 5.275 ( 1.146 1.294 -5.254) 5.531 5.357 ( 4.372 2.629 -7.057) 8.708 5.484 ( 3.794 3.053 -4.434) 6.586 5.531 ( 2.916 0.866 -4.654) 5.560 5.794 ( 0.539 9.229 0.964) 9.295 5.884 ( 2.412 2.391 -1.775) 3.832 5.962 ( 0.283 5.891 -3.016) 6.624 6.152 ( -1.944 -5.659 1.294) 6.122 6.233 ( 4.425 -8.556 0.147) 9.634 6.328 ( -0.495 -2.337 5.188) 5.711 6.531 ( -3.441 1.417 -0.762) 3.799 7.012 ( -5.197 -2.289 3.482) 6.661 7.080 ( -2.669 -1.581 2.526) 4.000 7.166 ( -6.570 -3.088 -2.301) 7.616 7.379 ( -4.485 -2.473 2.290) 5.610 7.470 ( -3.057 -1.921 4.301) 5.616 7.570 ( -5.100 -1.264 5.479) 7.591 7.710 ( 1.589 -1.221 1.157) 2.314 7.844 ( 4.840 0.816 1.264) 5.068 8.237 ( 3.195 3.274 0.056) 4.575 8.339 ( 2.949 4.184 4.351) 6.718 8.652 ( -1.336 -4.788 -2.688) 5.651 8.856 ( -5.326 0.724 -3.552) 6.442======================= Grid point 112 (38/59) =======================q-point: (-0.12 -0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.885 ( 3.109 0.000 -0.499) 3.149 1.984 ( 4.075 0.000 -3.538) 5.397 2.202 ( -2.128 0.000 -8.171) 8.443 2.303 ( 0.711 0.000 -0.592) 0.926 2.562 ( 0.334 -0.000 1.161) 1.208 2.775 ( -3.147 -0.000 3.959) 5.058 2.942 ( -3.878 -0.000 5.088) 6.397 3.130 ( 4.969 -0.000 3.423) 6.034 3.433 ( 2.596 0.000 -4.254) 4.983 3.528 ( -1.643 -0.000 4.966) 5.231 3.571 ( -4.942 -0.000 4.385) 6.607 3.860 ( 2.440 -0.000 3.102) 3.946 4.159 ( 0.471 -0.000 6.048) 6.067 4.211 ( -6.140 0.000 -5.333) 8.133 4.455 ( 4.434 0.000 -2.933) 5.317 4.642 ( -3.975 0.000 -2.363) 4.625 4.822 ( -0.323 0.000 -2.052) 2.077 4.935 ( -1.909 0.000 -6.031) 6.326 5.140 ( 7.199 0.000 -0.548) 7.220 5.201 ( 3.357 0.000 -5.623) 6.549 5.289 ( 4.742 0.000 -4.833) 6.771 5.424 ( 0.020 0.000 -4.381) 4.381 5.507 ( 7.156 0.000 -0.444) 7.169 5.800 ( 2.165 0.000 -3.507) 4.122 5.988 ( 0.995 -0.000 1.594) 1.879 6.006 ( -3.260 0.000 -1.415) 3.553 6.102 ( 0.132 -0.000 1.034) 1.042 6.159 ( 3.623 -0.000 1.750) 4.023 6.365 ( 1.223 -0.000 2.821) 3.075 6.530 ( -2.571 -0.000 -0.579) 2.635 7.049 ( -6.960 -0.000 1.101) 7.046 7.104 ( -3.916 -0.000 4.974) 6.331 7.139 ( -3.620 -0.000 1.537) 3.933 7.373 ( -3.970 -0.000 -0.132) 3.972 7.502 ( -2.488 -0.000 1.482) 2.896 7.627 ( -2.990 -0.000 3.533) 4.629 7.701 ( -1.656 0.000 -1.015) 1.943 7.866 ( 4.052 0.000 0.924) 4.156 8.262 ( 3.493 0.000 0.325) 3.508 8.429 ( 4.078 -0.000 2.747) 4.918 8.583 ( -2.994 0.000 -1.172) 3.215 8.826 ( -2.047 0.000 -1.009) 2.282======================= Grid point 118 (39/59) =======================q-point: (-0.38 -0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 2.077 ( -2.159 -2.159 -7.716) 8.298 2.111 ( 1.775 1.775 -2.072) 3.255 2.318 ( 2.014 2.014 5.276) 5.996 2.370 ( 0.370 0.370 2.880) 2.927 2.508 ( -4.444 -4.444 -9.635) 11.503 2.644 ( -0.285 -0.285 0.640) 0.757 2.768 ( 0.568 0.568 6.023) 6.077 3.120 ( 1.510 1.510 6.569) 6.907 3.308 ( -2.873 -2.873 7.884) 8.870 3.456 ( -2.391 -2.391 4.808) 5.878 3.586 ( 3.228 3.228 -1.493) 4.802 3.896 ( 0.006 0.006 4.321) 4.321 4.177 ( -5.175 -5.175 -1.999) 7.586 4.287 ( 1.449 1.449 0.670) 2.156 4.479 ( -3.300 -3.300 -3.678) 5.942 4.559 ( 0.954 0.954 -0.249) 1.372 4.917 ( 1.862 1.862 -5.756) 6.330 5.041 ( -1.179 -1.179 -3.724) 4.081 5.214 ( 4.150 4.150 -3.820) 7.003 5.267 ( 1.515 1.515 -3.191) 3.844 5.366 ( 7.428 7.428 -6.394) 12.298 5.469 ( 2.630 2.630 -7.541) 8.409 5.601 ( 5.388 5.388 -1.569) 7.780 5.669 ( 5.207 5.207 2.234) 7.696 5.906 ( 1.507 1.507 -5.477) 5.877 5.912 ( 1.121 1.121 -2.326) 2.815 6.181 ( -2.642 -2.642 1.226) 3.932 6.331 ( -1.795 -1.795 5.356) 5.927 6.405 ( -1.561 -1.561 -2.457) 3.302 6.448 ( -0.144 -0.144 0.885) 0.909 6.978 ( -6.500 -6.500 4.399) 10.190 7.066 ( -3.941 -3.941 3.812) 6.752 7.137 ( -5.954 -5.954 -3.360) 9.066 7.356 ( -3.082 -3.082 2.251) 4.906 7.470 ( -4.658 -4.658 4.891) 8.204 7.528 ( -4.070 -4.070 5.894) 8.239 7.767 ( 1.285 1.285 -0.090) 1.820 7.853 ( 2.612 2.612 1.204) 3.886 8.234 ( 5.069 5.069 0.436) 7.183 8.327 ( 4.070 4.070 4.106) 7.070 8.717 ( -3.176 -3.176 -4.177) 6.133 8.777 ( -2.325 -2.325 -0.924) 3.415======================= Grid point 119 (40/59) =======================q-point: (-0.25 -0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.882 ( -3.641 -1.357 -13.701) 14.242 2.005 ( -4.377 -5.807 -12.214) 14.215 2.237 ( 2.587 -0.885 -3.738) 4.631 2.359 ( -0.252 -2.565 2.523) 3.607 2.565 ( 3.499 1.615 7.361) 8.309 2.731 ( 0.143 3.279 6.007) 6.845 2.873 ( -2.520 0.755 5.538) 6.131 3.209 ( 5.652 1.019 3.209) 6.579 3.393 ( -5.289 -2.048 -10.148) 11.626 3.440 ( -4.926 1.307 8.747) 10.124 3.596 ( 1.085 -1.279 1.849) 2.496 3.922 ( 1.884 -2.655 3.464) 4.754 4.080 ( -7.491 -2.478 -2.468) 8.267 4.255 ( 2.997 -1.938 -0.270) 3.580 4.462 ( -2.809 0.576 0.932) 3.015 4.596 ( 1.779 2.560 1.304) 3.379 4.828 ( 0.673 0.346 -6.768) 6.810 4.915 ( -2.389 -2.105 -7.634) 8.272 5.216 ( 3.516 0.722 -2.416) 4.327 5.250 ( 2.979 0.908 -1.599) 3.501 5.360 ( 7.092 2.540 -5.260) 9.187 5.413 ( 0.439 2.423 -4.502) 5.131 5.650 ( 13.048 2.176 0.670) 13.245 5.815 ( 3.116 5.658 -1.854) 6.720 5.862 ( -1.190 5.348 -2.219) 5.911 5.956 ( 2.342 7.163 0.538) 7.555 6.125 ( -2.600 -4.500 -1.477) 5.403 6.299 ( 3.917 -6.327 1.017) 7.511 6.397 ( -0.741 -0.128 2.871) 2.967 6.485 ( -1.280 0.500 1.595) 2.105 6.950 ( -10.213 -5.442 0.931) 11.610 7.055 ( -5.159 -3.206 5.186) 7.987 7.078 ( -5.451 -1.736 3.368) 6.639 7.333 ( -4.268 -2.685 0.722) 5.093 7.468 ( -3.769 -1.871 1.384) 4.429 7.542 ( -6.272 -3.047 2.790) 7.510 7.763 ( 3.877 -0.394 -0.977) 4.018 7.897 ( 2.453 1.962 -0.131) 3.144 8.304 ( 5.000 2.976 0.491) 5.839 8.432 ( 1.461 4.343 1.985) 4.994 8.608 ( -0.182 -5.044 -1.426) 5.244 8.786 ( -2.202 0.887 2.315) 3.316======================= Grid point 120 (41/59) =======================q-point: (-0.12 -0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.653 ( -8.280 0.000 -18.111) 19.915 1.683 ( -10.017 0.000 -19.394) 21.828 2.271 ( 4.089 -0.000 6.500) 7.679 2.379 ( -4.005 -0.000 3.161) 5.102 2.678 ( 8.590 -0.000 6.511) 10.779 2.842 ( 1.753 -0.000 4.399) 4.736 2.913 ( -4.733 0.000 -2.933) 5.568 3.089 ( -11.830 0.000 -20.785) 23.915 3.225 ( 6.720 0.000 -3.088) 7.396 3.597 ( -2.258 -0.000 7.750) 8.073 3.637 ( -1.132 -0.000 4.821) 4.953 3.945 ( 3.886 -0.000 1.458) 4.151 4.056 ( -2.051 -0.000 2.774) 3.450 4.227 ( -4.323 0.000 -3.528) 5.580 4.517 ( 4.980 -0.000 6.613) 8.278 4.625 ( 1.042 0.000 -0.829) 1.331 4.766 ( -2.994 0.000 -2.218) 3.726 4.802 ( -4.504 0.000 -3.445) 5.671 5.178 ( 3.837 0.000 -1.688) 4.192 5.265 ( 3.380 -0.000 1.474) 3.688 5.319 ( 6.703 0.000 -2.379) 7.112 5.389 ( 0.246 0.000 -0.764) 0.803 5.678 ( 12.440 0.000 0.964) 12.477 5.753 ( 2.378 0.000 -7.034) 7.425 5.950 ( -2.835 -0.000 0.515) 2.882 5.983 ( -0.057 0.000 -1.591) 1.592 6.130 ( 1.357 -0.000 1.437) 1.976 6.252 ( 5.863 0.000 1.862) 6.151 6.413 ( 2.359 0.000 -0.059) 2.359 6.529 ( -2.012 -0.000 4.421) 4.857 6.884 ( -10.524 -0.000 -2.822) 10.896 7.085 ( -5.215 -0.000 0.376) 5.228 7.156 ( -3.959 -0.000 6.647) 7.737 7.325 ( -3.513 -0.000 1.987) 4.037 7.448 ( -4.467 0.000 -2.507) 5.123 7.535 ( -8.367 -0.000 0.942) 8.420 7.736 ( 3.939 0.000 -2.202) 4.513 7.907 ( 2.440 0.000 -0.156) 2.445 8.338 ( 4.950 0.000 1.350) 5.131 8.484 ( 0.342 0.000 -1.468) 1.507 8.562 ( 0.243 -0.000 2.511) 2.523 8.844 ( 0.108 -0.000 4.127) 4.128======================= Grid point 127 (42/59) =======================q-point: (-0.25 -0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.560 ( -3.239 -3.239 -21.003) 21.496 1.642 ( -7.969 -7.969 -20.692) 23.562 2.304 ( 1.939 1.939 5.623) 6.255 2.330 ( -4.781 -4.781 0.230) 6.765 2.783 ( 3.945 3.945 10.094) 11.533 2.814 ( 1.836 1.836 -0.328) 2.616 2.913 ( -1.186 -1.186 4.006) 4.343 2.972 ( -6.117 -6.117 -25.867) 27.275 3.287 ( 4.891 4.891 -4.565) 8.288 3.560 ( -0.306 -0.306 9.064) 9.075 3.630 ( -3.310 -3.310 5.170) 6.974 3.991 ( 1.380 1.380 1.987) 2.785 4.057 ( -0.357 -0.357 6.228) 6.248 4.171 ( -1.898 -1.898 -5.557) 6.171 4.554 ( 0.046 0.046 8.798) 8.798 4.641 ( 2.535 2.535 -1.231) 3.791 4.731 ( -1.140 -1.140 -4.082) 4.389 4.774 ( -2.994 -2.994 -5.542) 6.974 5.217 ( 2.072 2.072 -1.439) 3.264 5.280 ( 2.480 2.480 0.131) 3.510 5.374 ( -1.302 -1.302 1.117) 2.154 5.395 ( 3.639 3.639 -3.366) 6.150 5.734 ( 0.901 0.901 -7.577) 7.683 5.855 ( 2.375 2.375 1.216) 3.572 5.871 ( 6.341 6.341 -2.085) 9.206 6.039 ( 6.240 6.240 1.991) 9.047 6.066 ( 0.035 0.035 0.043) 0.065 6.372 ( 2.859 2.859 -0.139) 4.045 6.403 ( -0.668 -0.668 3.281) 3.414 6.521 ( -1.721 -1.721 3.748) 4.468 6.792 ( -7.896 -7.896 -2.428) 11.428 7.042 ( -3.355 -3.355 0.560) 4.778 7.120 ( -2.862 -2.862 10.146) 10.923 7.295 ( -1.944 -1.944 1.116) 2.967 7.404 ( -2.695 -2.695 -3.208) 4.982 7.474 ( -5.710 -5.710 0.352) 8.083 7.768 ( 0.949 0.949 -2.903) 3.199 7.930 ( 2.304 2.304 -0.365) 3.279 8.384 ( 4.000 4.000 0.827) 5.718 8.454 ( 0.543 0.543 0.876) 1.165 8.591 ( -1.785 -1.785 0.653) 2.607 8.839 ( 0.320 0.320 5.061) 5.081======================= Grid point 128 (43/59) =======================q-point: (-0.12 -0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.220 ( -7.675 0.000 -23.653) 24.867 1.231 ( -8.804 0.000 -23.211) 24.825 2.136 ( -14.923 0.000 -26.416) 30.340 2.438 ( 1.715 -0.000 10.462) 10.601 2.559 ( -1.731 0.000 -9.284) 9.444 2.858 ( 5.015 0.000 1.343) 5.192 2.918 ( -3.020 -0.000 0.184) 3.026 3.008 ( 3.961 -0.000 9.009) 9.841 3.216 ( 3.373 0.000 -8.850) 9.471 3.652 ( -0.873 -0.000 2.384) 2.539 3.660 ( -1.764 -0.000 3.212) 3.665 3.940 ( 0.436 0.000 -7.672) 7.684 4.159 ( 3.085 -0.000 6.347) 7.057 4.189 ( -0.328 -0.000 5.663) 5.672 4.598 ( 2.214 0.000 -5.914) 6.315 4.649 ( 0.871 -0.000 2.295) 2.455 4.687 ( -2.949 -0.000 1.391) 3.260 4.747 ( -5.966 -0.000 5.021) 7.798 5.238 ( 3.274 -0.000 1.974) 3.823 5.325 ( 4.136 0.000 0.687) 4.192 5.380 ( -0.693 -0.000 4.019) 4.078 5.405 ( 1.397 -0.000 1.368) 1.955 5.599 ( -2.820 0.000 -9.241) 9.661 5.859 ( 7.066 0.000 -0.402) 7.077 5.919 ( -2.063 -0.000 0.698) 2.178 6.065 ( 10.886 0.000 1.104) 10.941 6.170 ( 1.036 -0.000 1.249) 1.622 6.380 ( 8.315 0.000 0.950) 8.369 6.448 ( 3.034 0.000 -0.147) 3.038 6.559 ( -4.199 -0.000 5.466) 6.892 6.689 ( -10.075 -0.000 -2.699) 10.430 6.997 ( -3.144 0.000 -2.926) 4.295 7.187 ( 2.471 0.000 -1.699) 2.999 7.290 ( -3.914 0.000 -6.234) 7.361 7.339 ( -2.240 -0.000 2.172) 3.120 7.469 ( -10.949 -0.000 9.793) 14.690 7.719 ( 1.076 0.000 -4.477) 4.604 7.943 ( 2.181 0.000 -0.193) 2.190 8.435 ( 4.525 -0.000 1.820) 4.878 8.473 ( 0.587 -0.000 0.210) 0.624 8.592 ( -1.591 -0.000 2.058) 2.601 8.906 ( -0.653 -0.000 3.775) 3.831======================= Grid point 136 (44/59) =======================q-point: (-0.12 -0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 0.785 ( -0.000 0.000 -26.426) 26.426 0.785 ( -0.000 0.000 -26.426) 26.426 1.430 ( -0.000 0.000 -45.891) 45.891 2.554 ( 0.000 -0.000 4.794) 4.794 2.619 ( 0.000 -0.000 12.373) 12.373 2.892 ( -0.000 0.000 -0.757) 0.757 2.892 ( -0.000 0.000 -0.757) 0.757 3.085 ( -0.000 0.000 -10.868) 10.868 3.138 ( 0.000 -0.000 2.553) 2.553 3.677 ( 0.000 -0.000 1.138) 1.138 3.677 ( 0.000 -0.000 1.138) 1.138 3.852 ( -0.000 0.000 -1.716) 1.716 4.254 ( 0.000 -0.000 2.199) 2.199 4.254 ( 0.000 -0.000 2.199) 2.199 4.492 ( -0.000 0.000 -10.800) 10.800 4.708 ( 0.000 -0.000 4.672) 4.672 4.708 ( 0.000 -0.000 4.672) 4.672 4.757 ( 0.000 -0.000 3.085) 3.085 5.296 ( 0.000 -0.000 2.362) 2.362 5.384 ( -0.000 0.000 -3.164) 3.164 5.457 ( -0.000 0.000 -3.678) 3.678 5.462 ( 0.000 -0.000 8.173) 8.173 5.462 ( 0.000 -0.000 8.173) 8.173 5.911 ( 0.000 -0.000 0.010) 0.010 5.911 ( 0.000 -0.000 0.010) 0.010 6.191 ( 0.000 -0.000 0.611) 0.611 6.191 ( 0.000 -0.000 0.611) 0.611 6.482 ( -0.000 0.000 -0.543) 0.543 6.482 ( -0.000 0.000 -0.543) 0.543 6.536 ( -0.000 0.000 -2.797) 2.797 6.602 ( 0.000 -0.000 7.049) 7.049 6.926 ( -0.000 0.000 -3.730) 3.730 7.137 ( -0.000 0.000 -8.481) 8.481 7.137 ( -0.000 0.000 -8.481) 8.481 7.371 ( 0.000 -0.000 3.159) 3.159 7.551 ( 0.000 -0.000 14.095) 14.095 7.655 ( -0.000 0.000 -5.031) 5.031 7.955 ( -0.000 0.000 -0.231) 0.231 8.500 ( 0.000 -0.000 1.531) 1.531 8.500 ( 0.000 -0.000 1.531) 1.531 8.595 ( 0.000 -0.000 1.555) 1.555 8.920 ( 0.000 -0.000 0.190) 0.190======================= Grid point 155 (45/59) =======================q-point: ( 0.25 -0.75 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 2.143 ( -1.754 -1.754 0.000) 2.480 2.143 ( 1.754 1.754 0.000) 2.480 2.469 ( -5.022 -5.022 0.000) 7.102 2.469 ( 5.022 5.022 0.000) 7.102 2.530 ( -4.246 -4.246 0.000) 6.005 2.530 ( 4.246 4.246 0.000) 6.005 2.815 ( -5.513 -5.513 0.000) 7.796 2.815 ( 5.513 5.513 0.000) 7.796 3.689 ( -1.601 -1.601 -0.000) 2.264 3.689 ( 1.601 1.601 -0.000) 2.264 3.733 ( -2.559 -2.559 0.000) 3.619 3.733 ( 2.559 2.559 0.000) 3.619 4.418 ( -2.195 -2.195 0.000) 3.104 4.418 ( 2.195 2.195 0.000) 3.104 4.693 ( -0.735 -0.735 -0.000) 1.039 4.693 ( 0.735 0.735 -0.000) 1.039 4.708 ( -5.354 -5.354 0.000) 7.571 4.708 ( 5.354 5.354 0.000) 7.571 4.886 ( -1.792 -1.792 0.000) 2.534 4.886 ( 1.792 1.792 0.000) 2.534 5.335 ( -1.817 -1.817 0.000) 2.570 5.335 ( 1.817 1.817 0.000) 2.570 5.345 ( -4.764 -4.764 -0.000) 6.737 5.345 ( 4.764 4.764 -0.000) 6.737 5.836 ( -0.714 -0.714 0.000) 1.010 5.836 ( 0.714 0.714 0.000) 1.010 6.356 ( -1.971 -1.971 0.000) 2.788 6.356 ( 1.971 1.971 0.000) 2.788 6.434 ( -2.276 -2.276 0.000) 3.218 6.434 ( 2.276 2.276 0.000) 3.218 7.268 ( -0.367 -0.367 0.000) 0.519 7.268 ( 0.367 0.367 0.000) 0.519 7.346 ( -1.472 -1.472 0.000) 2.082 7.346 ( 1.472 1.472 0.000) 2.082 7.792 ( -2.469 -2.469 0.000) 3.492 7.792 ( 2.469 2.469 0.000) 3.492 7.814 ( -1.535 -1.535 0.000) 2.171 7.814 ( 1.535 1.535 -0.000) 2.171 8.133 ( -4.489 -4.489 0.000) 6.348 8.133 ( 4.489 4.489 0.000) 6.348 8.739 ( -1.668 -1.668 0.000) 2.359 8.739 ( 1.668 1.668 0.000) 2.359======================= Grid point 162 (46/59) =======================q-point: (-0.25 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.481 ( 21.641 0.000 0.000) 21.641 1.499 ( 22.743 0.000 0.000) 22.743 2.486 ( 0.019 0.000 0.000) 0.019 2.579 ( -6.943 -0.000 -0.000) 6.943 2.724 ( 11.236 0.000 0.000) 11.236 2.790 ( -0.795 -0.000 -0.000) 0.795 2.825 ( -7.154 -0.000 -0.000) 7.154 2.876 ( -3.195 -0.000 -0.000) 3.195 3.086 ( 18.758 0.000 0.000) 18.758 3.410 ( -4.169 -0.000 -0.000) 4.169 3.534 ( -5.450 -0.000 -0.000) 5.450 3.774 ( -4.437 -0.000 -0.000) 4.437 4.067 ( -9.235 -0.000 -0.000) 9.235 4.296 ( 8.579 0.000 0.000) 8.579 4.616 ( 2.826 0.000 0.000) 2.826 4.633 ( 8.516 0.000 0.000) 8.516 4.824 ( -10.272 -0.000 -0.000) 10.272 5.139 ( 1.801 0.000 0.000) 1.801 5.185 ( 3.922 0.000 0.000) 3.922 5.412 ( 2.165 0.000 0.000) 2.165 5.459 ( 3.515 0.000 0.000) 3.515 5.512 ( -0.194 -0.000 -0.000) 0.194 5.713 ( 0.414 0.000 0.000) 0.414 5.802 ( 1.551 0.000 0.000) 1.551 5.902 ( 3.076 0.000 0.000) 3.076 6.031 ( -2.261 -0.000 -0.000) 2.261 6.084 ( -1.558 -0.000 -0.000) 1.558 6.164 ( 1.346 0.000 0.000) 1.346 6.243 ( -3.567 -0.000 -0.000) 3.567 6.585 ( -4.295 -0.000 -0.000) 4.295 7.014 ( 4.168 0.000 0.000) 4.168 7.046 ( 0.918 0.000 0.000) 0.918 7.214 ( 1.105 0.000 0.000) 1.105 7.336 ( -3.709 -0.000 -0.000) 3.709 7.488 ( -5.358 -0.000 -0.000) 5.358 7.528 ( -6.550 -0.000 -0.000) 6.550 7.629 ( -3.292 -0.000 -0.000) 3.292 7.679 ( 12.941 0.000 0.000) 12.941 8.238 ( 0.553 0.000 0.000) 0.553 8.307 ( -3.470 -0.000 -0.000) 3.470 8.687 ( -1.451 -0.000 -0.000) 1.451 9.047 ( -7.440 -0.000 -0.000) 7.440======================= Grid point 170 (47/59) =======================q-point: (-0.38 0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.843 ( 19.209 -4.449 0.000) 19.718 1.858 ( 16.847 -10.447 0.000) 19.823 2.421 ( -6.439 6.590 -0.000) 9.213 2.454 ( -4.570 3.389 -0.000) 5.690 2.700 ( -5.682 1.395 -0.000) 5.851 2.728 ( -2.456 3.122 -0.000) 3.973 2.826 ( 1.461 -2.833 0.000) 3.187 2.866 ( -2.486 -4.214 0.000) 4.892 3.258 ( -1.510 -0.456 -0.000) 1.577 3.315 ( -5.784 2.155 -0.000) 6.173 3.620 ( 14.321 0.796 0.000) 14.344 3.759 ( 0.129 -1.747 0.000) 1.752 3.989 ( -1.835 -5.849 0.000) 6.130 4.389 ( 2.782 0.614 0.000) 2.849 4.616 ( -1.086 1.558 -0.000) 1.899 4.634 ( -9.952 3.349 -0.000) 10.501 4.815 ( 12.096 -2.140 0.000) 12.284 5.127 ( -1.083 2.357 -0.000) 2.594 5.245 ( 4.985 0.397 0.000) 5.001 5.408 ( -0.745 1.864 -0.000) 2.008 5.512 ( 3.937 0.754 0.000) 4.009 5.543 ( 4.633 0.375 0.000) 4.648 5.681 ( 0.950 7.314 -0.000) 7.375 5.710 ( 0.867 9.451 -0.000) 9.490 5.963 ( 4.152 0.035 0.000) 4.152 6.009 ( 0.378 2.316 -0.000) 2.347 6.120 ( -1.586 -7.129 0.000) 7.303 6.209 ( -3.612 -2.090 -0.000) 4.174 6.270 ( 4.366 -7.554 0.000) 8.725 6.525 ( -3.867 -0.215 -0.000) 3.873 7.006 ( -2.832 0.475 -0.000) 2.872 7.040 ( -5.180 -0.824 -0.000) 5.245 7.221 ( -2.883 -3.638 0.000) 4.642 7.288 ( -6.638 -4.086 -0.000) 7.794 7.387 ( -6.967 -2.134 -0.000) 7.286 7.431 ( -7.063 -1.518 -0.000) 7.224 7.681 ( 7.012 -0.492 0.000) 7.029 7.821 ( 5.444 0.997 0.000) 5.535 8.242 ( 3.118 3.292 -0.000) 4.534 8.258 ( 2.420 4.886 -0.000) 5.453 8.702 ( -1.557 -5.601 0.000) 5.814 8.929 ( -8.157 0.463 -0.000) 8.171======================= Grid point 171 (48/59) =======================q-point: (-0.25 0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.799 ( 17.078 0.000 2.712) 17.292 1.852 ( 19.106 0.000 5.438) 19.865 2.437 ( -4.770 0.000 -2.815) 5.539 2.485 ( -4.582 0.000 -2.956) 5.453 2.647 ( -0.710 0.000 -6.981) 7.017 2.718 ( -5.536 0.000 -3.089) 6.340 2.782 ( -6.953 -0.000 2.331) 7.334 2.928 ( 2.351 -0.000 7.973) 8.312 3.309 ( -4.122 -0.000 6.399) 7.611 3.387 ( -3.587 -0.000 6.544) 7.463 3.580 ( 14.080 0.000 -5.157) 14.995 3.769 ( 2.733 -0.000 3.305) 4.288 3.977 ( -3.685 -0.000 3.641) 5.180 4.380 ( 1.813 0.000 -1.966) 2.674 4.573 ( 0.232 0.000 -5.572) 5.577 4.671 ( -9.469 -0.000 0.296) 9.474 4.825 ( 9.238 0.000 2.952) 9.698 5.112 ( -0.231 0.000 -4.276) 4.282 5.230 ( 4.106 0.000 -2.259) 4.686 5.374 ( 0.013 0.000 -5.531) 5.531 5.473 ( 4.978 0.000 -5.898) 7.718 5.537 ( 4.989 0.000 -1.428) 5.189 5.648 ( 1.705 0.000 -7.571) 7.761 5.892 ( 3.749 -0.000 2.911) 4.747 5.916 ( 1.604 0.000 -2.229) 2.746 6.024 ( -2.420 -0.000 2.398) 3.407 6.069 ( -0.532 0.000 -0.570) 0.780 6.169 ( 4.304 0.000 -3.298) 5.423 6.231 ( -1.951 -0.000 4.711) 5.100 6.534 ( -3.522 -0.000 1.084) 3.685 6.995 ( -4.339 0.000 -1.910) 4.740 7.046 ( -2.773 -0.000 1.350) 3.084 7.166 ( -6.735 -0.000 -1.933) 7.007 7.298 ( -5.245 -0.000 4.408) 6.851 7.403 ( -6.108 -0.000 3.892) 7.242 7.468 ( -7.510 -0.000 5.672) 9.412 7.686 ( 5.717 0.000 0.984) 5.801 7.834 ( 6.506 0.000 0.845) 6.561 8.260 ( 2.734 0.000 -0.064) 2.735 8.326 ( 3.853 -0.000 2.691) 4.700 8.642 ( -2.884 0.000 -1.761) 3.379 8.911 ( -7.352 0.000 -2.832) 7.879======================= Grid point 177 (49/59) =======================q-point: ( 0.50 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 2.164 ( 11.308 -4.162 0.000) 12.049 2.164 ( -4.162 11.308 -0.000) 12.049 2.235 ( 6.711 -7.452 0.000) 10.028 2.235 ( -7.452 6.711 0.000) 10.028 2.666 ( 0.886 -0.565 0.000) 1.051 2.666 ( -0.565 0.886 0.000) 1.051 2.878 ( -2.457 -2.502 0.000) 3.507 2.878 ( -2.502 -2.457 0.000) 3.507 3.233 ( -3.387 -3.468 0.000) 4.847 3.233 ( -3.468 -3.387 0.000) 4.847 3.734 ( 3.190 2.641 0.000) 4.142 3.734 ( 2.641 3.190 0.000) 4.142 4.238 ( 8.573 -9.891 0.000) 13.089 4.238 ( -9.891 8.573 -0.000) 13.089 4.561 ( -0.167 -1.810 0.000) 1.817 4.561 ( -1.810 -0.167 0.000) 1.817 5.017 ( 7.167 -0.447 0.000) 7.181 5.017 ( -0.447 7.167 0.000) 7.181 5.334 ( 5.522 -1.013 0.000) 5.614 5.334 ( -1.013 5.522 -0.000) 5.614 5.566 ( 4.584 3.644 0.000) 5.856 5.566 ( 3.644 4.584 0.000) 5.856 5.621 ( 5.640 2.716 0.000) 6.260 5.621 ( 2.716 5.640 0.000) 6.260 5.997 ( 1.316 1.241 0.000) 1.809 5.997 ( 1.241 1.316 0.000) 1.809 6.178 ( -2.953 -3.328 0.000) 4.449 6.178 ( -3.328 -2.953 0.000) 4.449 6.445 ( 2.576 -6.298 0.000) 6.805 6.445 ( -6.298 2.576 -0.000) 6.805 6.976 ( -4.252 -4.421 0.000) 6.133 6.976 ( -4.421 -4.252 0.000) 6.133 7.245 ( -5.140 -5.434 0.000) 7.480 7.245 ( -5.434 -5.140 0.000) 7.480 7.376 ( -4.113 -4.687 0.000) 6.236 7.376 ( -4.687 -4.113 0.000) 6.236 7.796 ( 4.368 1.206 0.000) 4.531 7.796 ( 1.206 4.368 0.000) 4.531 8.241 ( 5.090 5.063 0.000) 7.180 8.241 ( 5.063 5.090 0.000) 7.180 8.800 ( -0.244 -7.898 0.000) 7.902 8.800 ( -7.898 -0.244 -0.000) 7.902======================= Grid point 179 (50/59) =======================q-point: (-0.38 0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 2.064 ( 11.730 -5.725 -1.597) 13.150 2.128 ( 13.103 -3.497 2.600) 13.809 2.318 ( -5.050 5.554 -1.060) 7.581 2.381 ( -4.816 5.811 1.701) 7.736 2.638 ( -3.277 -1.385 -9.997) 10.611 2.650 ( -2.115 0.141 -2.244) 3.087 2.711 ( -1.926 -0.674 -0.382) 2.076 2.976 ( 0.995 -2.722 9.774) 10.194 3.194 ( -8.561 -1.297 4.604) 9.807 3.308 ( -5.871 -1.603 9.760) 11.502 3.703 ( 6.616 3.967 -4.648) 9.006 3.840 ( 2.049 0.928 2.622) 3.455 4.085 ( 9.334 -8.070 1.489) 12.429 4.344 ( -4.546 3.555 -3.883) 6.956 4.514 ( -7.189 0.287 -1.279) 7.308 4.569 ( -0.651 0.353 -0.272) 0.789 4.975 ( 7.733 -1.414 -1.435) 7.991 5.085 ( -1.741 1.767 -2.566) 3.568 5.297 ( 4.420 -0.255 -2.942) 5.316 5.355 ( -0.634 1.882 -4.143) 4.594 5.543 ( 7.267 3.413 -5.937) 9.986 5.625 ( 5.857 3.213 -4.362) 7.978 5.652 ( 5.845 2.676 -2.630) 6.946 5.774 ( 1.431 11.634 2.784) 12.047 5.960 ( 1.130 0.402 -3.348) 3.556 6.006 ( 0.019 1.451 -2.903) 3.245 6.104 ( -1.345 -4.531 2.053) 5.154 6.209 ( -2.815 -3.196 5.667) 7.089 6.335 ( 6.154 -6.671 -1.041) 9.135 6.477 ( -3.560 1.704 0.570) 3.987 6.902 ( -7.652 -1.373 -2.039) 8.038 6.971 ( -6.419 -1.542 2.669) 7.121 7.094 ( -8.535 -6.163 -3.327) 11.041 7.243 ( -6.478 -4.423 5.342) 9.490 7.351 ( -3.009 -2.005 4.519) 5.787 7.388 ( -5.114 -2.018 5.337) 7.662 7.783 ( 5.919 0.137 -0.816) 5.977 7.877 ( 2.404 2.618 1.392) 3.817 8.297 ( 5.090 2.860 0.047) 5.839 8.349 ( 4.987 6.100 2.514) 8.270 8.667 ( -1.002 -7.503 -1.716) 7.762 8.793 ( -8.078 0.540 -1.474) 8.229======================= Grid point 180 (51/59) =======================q-point: (-0.25 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.991 ( 7.068 0.000 -3.782) 8.016 2.122 ( 5.976 0.000 -4.336) 7.383 2.297 ( -0.732 0.000 -4.977) 5.031 2.351 ( -0.639 0.000 -6.443) 6.475 2.533 ( -3.103 -0.000 -1.011) 3.263 2.669 ( -1.103 -0.000 4.375) 4.512 2.775 ( -4.710 -0.000 7.365) 8.742 3.099 ( 3.386 -0.000 9.728) 10.301 3.299 ( -7.946 -0.000 9.512) 12.394 3.421 ( -6.046 -0.000 5.241) 8.002 3.663 ( 8.789 0.000 -6.851) 11.144 3.849 ( 2.489 -0.000 2.224) 3.338 4.088 ( 0.261 -0.000 2.892) 2.904 4.243 ( -1.692 0.000 -6.581) 6.795 4.504 ( -7.973 0.000 -3.052) 8.537 4.589 ( 2.210 -0.000 2.222) 3.134 4.923 ( 4.303 0.000 -4.851) 6.485 5.013 ( -1.751 0.000 -7.461) 7.664 5.257 ( 4.714 0.000 -2.549) 5.359 5.303 ( 1.289 0.000 -4.216) 4.408 5.475 ( 7.260 0.000 -6.764) 9.923 5.530 ( 0.723 0.000 -9.318) 9.346 5.655 ( 11.741 0.000 0.267) 11.744 5.899 ( 3.482 0.000 -2.807) 4.472 5.941 ( -3.241 -0.000 -0.118) 3.243 6.019 ( 1.473 0.000 0.378) 1.520 6.087 ( 1.102 -0.000 2.277) 2.530 6.197 ( 2.508 0.000 0.180) 2.514 6.321 ( 2.714 -0.000 5.414) 6.057 6.497 ( -2.875 -0.000 -0.408) 2.903 6.881 ( -9.906 -0.000 1.366) 10.000 6.992 ( -6.941 -0.000 1.093) 7.027 7.025 ( -8.701 -0.000 1.382) 8.810 7.277 ( -5.576 -0.000 3.606) 6.640 7.417 ( -2.882 -0.000 4.712) 5.523 7.451 ( -6.353 -0.000 5.545) 8.432 7.773 ( 5.311 0.000 -0.786) 5.369 7.910 ( 3.336 0.000 0.590) 3.388 8.319 ( 4.942 0.000 0.236) 4.948 8.461 ( 6.288 -0.000 3.427) 7.161 8.561 ( -3.453 0.000 -2.376) 4.192 8.781 ( -5.924 -0.000 -0.544) 5.949======================= Grid point 187 (52/59) =======================q-point: (-0.38 -0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 2.063 ( 1.290 1.290 -11.606) 11.748 2.133 ( -0.578 -0.578 -10.169) 10.202 2.319 ( -2.369 -2.369 -0.396) 3.373 2.352 ( -0.726 -0.726 -6.579) 6.658 2.508 ( 3.688 3.688 3.936) 6.533 2.645 ( 0.788 0.788 5.613) 5.722 2.744 ( -2.178 -2.178 6.047) 6.786 3.145 ( 0.467 0.467 11.329) 11.348 3.212 ( -3.310 -3.310 11.170) 12.111 3.367 ( -2.919 -2.919 5.244) 6.674 3.725 ( 5.500 5.500 -7.327) 10.686 3.899 ( 0.717 0.717 2.511) 2.708 4.042 ( -4.434 -4.434 -7.163) 9.520 4.311 ( -0.494 -0.494 -1.269) 1.449 4.378 ( -2.930 -2.930 -0.640) 4.192 4.617 ( 2.614 2.614 2.780) 4.625 4.960 ( 1.126 1.126 -7.891) 8.050 4.998 ( -1.285 -1.285 -7.095) 7.324 5.297 ( 1.878 1.878 -2.727) 3.806 5.310 ( 1.203 1.203 -2.381) 2.926 5.518 ( 0.406 0.406 -10.661) 10.676 5.551 ( 4.985 4.985 -6.514) 9.598 5.815 ( 3.687 3.687 1.471) 5.417 5.816 ( 6.184 6.184 0.261) 8.750 5.959 ( 3.199 3.199 -2.543) 5.189 5.980 ( 3.924 3.924 1.561) 5.765 6.111 ( -1.793 -1.793 -0.542) 2.593 6.255 ( -3.219 -3.219 6.156) 7.657 6.388 ( 0.967 0.967 -1.117) 1.766 6.451 ( 0.226 0.226 1.327) 1.365 6.776 ( -6.938 -6.938 0.765) 9.842 6.939 ( -7.147 -7.147 -0.344) 10.113 6.946 ( -3.765 -3.765 4.445) 6.936 7.234 ( -4.040 -4.040 4.140) 7.056 7.386 ( -1.421 -1.421 4.240) 4.692 7.414 ( -3.119 -3.119 5.207) 6.825 7.818 ( 1.744 1.744 -1.313) 2.794 7.936 ( 2.547 2.547 0.681) 3.665 8.379 ( 4.696 4.696 -0.196) 6.644 8.435 ( 3.296 3.296 1.200) 4.814 8.619 ( -3.533 -3.533 -2.299) 5.500 8.701 ( -2.742 -2.742 2.852) 4.814======================= Grid point 188 (53/59) =======================q-point: (-0.25 -0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.851 ( -1.320 0.000 -18.375) 18.422 1.873 ( -4.091 0.000 -19.945) 20.360 2.286 ( -0.167 0.000 -0.320) 0.360 2.289 ( -1.800 0.000 -0.628) 1.907 2.657 ( 6.051 -0.000 9.899) 11.602 2.773 ( 0.964 -0.000 7.386) 7.449 2.815 ( -3.656 -0.000 6.358) 7.335 3.271 ( -0.667 0.000 -8.273) 8.300 3.331 ( 1.901 -0.000 1.349) 2.331 3.390 ( -3.313 -0.000 13.483) 13.884 3.585 ( -1.311 0.000 -9.196) 9.289 3.941 ( 2.700 -0.000 4.449) 5.204 3.987 ( -3.159 -0.000 1.695) 3.585 4.245 ( -1.560 0.000 -4.758) 5.007 4.421 ( -2.106 -0.000 7.000) 7.310 4.674 ( 4.101 0.000 0.910) 4.200 4.838 ( -0.020 0.000 -9.037) 9.037 4.856 ( -2.292 0.000 -9.076) 9.361 5.276 ( 3.639 0.000 -3.074) 4.764 5.301 ( 2.132 0.000 -0.356) 2.161 5.386 ( -2.048 0.000 -5.781) 6.133 5.493 ( 4.621 0.000 -6.007) 7.579 5.809 ( 6.538 0.000 -1.118) 6.633 5.888 ( -2.019 -0.000 0.028) 2.019 5.970 ( 4.759 0.000 -6.723) 8.237 6.016 ( 5.577 0.000 1.204) 5.706 6.121 ( 0.486 -0.000 1.775) 1.841 6.283 ( 3.159 -0.000 5.322) 6.189 6.426 ( 1.800 -0.000 3.488) 3.925 6.454 ( -0.429 0.000 -0.498) 0.658 6.739 ( -11.534 -0.000 0.864) 11.566 6.935 ( -6.398 -0.000 8.091) 10.315 6.983 ( -4.259 -0.000 3.838) 5.733 7.251 ( -3.070 -0.000 2.363) 3.874 7.418 ( -2.298 -0.000 0.330) 2.322 7.429 ( -3.911 -0.000 1.078) 4.057 7.808 ( 1.924 0.000 -1.750) 2.601 7.957 ( 2.763 0.000 -0.380) 2.789 8.403 ( 5.755 0.000 0.069) 5.755 8.481 ( -1.949 0.000 -1.560) 2.496 8.552 ( -0.035 -0.000 0.689) 0.690 8.760 ( -1.683 -0.000 5.780) 6.020======================= Grid point 196 (54/59) =======================q-point: (-0.25 -0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.518 ( -0.000 0.000 -23.507) 23.507 1.518 ( -0.000 0.000 -23.507) 23.507 2.239 ( -0.000 0.000 -3.035) 3.035 2.336 ( 0.000 -0.000 5.190) 5.190 2.861 ( 0.000 -0.000 3.850) 3.850 2.861 ( 0.000 -0.000 3.850) 3.850 2.864 ( -0.000 0.000 -30.888) 30.888 2.878 ( 0.000 -0.000 11.754) 11.754 3.394 ( -0.000 0.000 -10.128) 10.128 3.547 ( 0.000 -0.000 9.826) 9.826 3.547 ( 0.000 -0.000 9.826) 9.826 4.059 ( 0.000 -0.000 8.435) 8.435 4.059 ( 0.000 -0.000 8.435) 8.435 4.099 ( -0.000 0.000 -10.425) 10.425 4.553 ( 0.000 -0.000 10.312) 10.312 4.697 ( -0.000 0.000 -2.878) 2.878 4.712 ( -0.000 0.000 -6.597) 6.597 4.712 ( -0.000 0.000 -6.597) 6.597 5.273 ( -0.000 0.000 -2.714) 2.714 5.326 ( 0.000 -0.000 1.608) 1.608 5.326 ( 0.000 -0.000 1.608) 1.608 5.443 ( -0.000 0.000 -4.483) 4.483 5.766 ( -0.000 0.000 -13.498) 13.498 5.887 ( 0.000 -0.000 1.185) 1.185 5.887 ( 0.000 -0.000 1.185) 1.185 6.155 ( 0.000 -0.000 1.900) 1.900 6.155 ( 0.000 -0.000 1.900) 1.900 6.393 ( 0.000 -0.000 7.345) 7.345 6.475 ( 0.000 -0.000 0.811) 0.811 6.475 ( 0.000 -0.000 0.811) 0.811 6.620 ( -0.000 0.000 -1.882) 1.882 6.986 ( 0.000 -0.000 0.654) 0.654 7.071 ( 0.000 -0.000 16.215) 16.215 7.270 ( 0.000 -0.000 3.092) 3.092 7.363 ( -0.000 0.000 -5.066) 5.066 7.363 ( -0.000 0.000 -5.066) 5.066 7.784 ( -0.000 0.000 -3.213) 3.213 7.971 ( -0.000 0.000 -0.681) 0.681 8.460 ( 0.000 -0.000 0.529) 0.529 8.460 ( 0.000 -0.000 0.529) 0.529 8.548 ( 0.000 -0.000 1.415) 1.415 8.842 ( 0.000 -0.000 5.352) 5.352======================= Grid point 240 (55/59) =======================q-point: (-0.38 0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 2.021 ( 14.632 0.000 0.000) 14.632 2.070 ( 15.436 0.000 0.000) 15.436 2.379 ( -5.764 -0.000 -0.000) 5.764 2.425 ( -5.799 -0.000 -0.000) 5.799 2.655 ( 0.345 0.000 0.000) 0.345 2.737 ( -2.087 -0.000 -0.000) 2.087 2.773 ( -0.648 -0.000 -0.000) 0.648 2.818 ( -1.131 -0.000 -0.000) 1.131 3.141 ( -9.358 -0.000 -0.000) 9.358 3.203 ( -10.954 -0.000 -0.000) 10.954 3.759 ( 4.275 0.000 0.000) 4.275 3.891 ( -1.876 -0.000 -0.000) 1.876 3.956 ( 19.685 0.000 0.000) 19.685 4.440 ( 2.309 0.000 0.000) 2.309 4.486 ( -11.372 -0.000 -0.000) 11.372 4.586 ( -5.045 -0.000 -0.000) 5.045 4.967 ( 10.055 0.000 0.000) 10.055 5.124 ( -1.298 -0.000 -0.000) 1.298 5.312 ( 4.078 0.000 0.000) 4.078 5.401 ( -1.528 -0.000 -0.000) 1.528 5.628 ( 7.301 0.000 0.000) 7.301 5.632 ( 9.311 0.000 0.000) 9.311 5.766 ( 3.089 0.000 0.000) 3.089 5.868 ( 2.433 0.000 0.000) 2.433 5.949 ( -3.009 -0.000 -0.000) 3.009 6.027 ( 3.425 0.000 0.000) 3.425 6.074 ( 0.040 0.000 0.000) 0.040 6.111 ( -5.503 -0.000 -0.000) 5.503 6.295 ( 7.091 0.000 0.000) 7.091 6.480 ( -2.235 -0.000 -0.000) 2.235 6.924 ( -8.156 -0.000 -0.000) 8.156 6.953 ( -7.585 -0.000 -0.000) 7.585 7.085 ( -8.371 -0.000 -0.000) 8.371 7.130 ( -9.332 -0.000 -0.000) 9.332 7.291 ( -2.582 -0.000 -0.000) 2.582 7.341 ( -4.819 -0.000 -0.000) 4.819 7.792 ( 7.627 0.000 0.000) 7.627 7.885 ( 2.230 0.000 0.000) 2.230 8.314 ( 4.854 0.000 0.000) 4.854 8.394 ( 7.230 0.000 0.000) 7.230 8.609 ( -3.356 -0.000 -0.000) 3.356 8.810 ( -8.738 -0.000 -0.000) 8.738======================= Grid point 247 (56/59) =======================q-point: ( 0.50 -0.50 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 2.239 ( 6.536 -3.187 0.000) 7.272 2.239 ( -3.187 6.536 0.000) 7.272 2.278 ( 7.916 -3.441 0.000) 8.632 2.278 ( -3.441 7.916 -0.000) 8.632 2.691 ( 2.378 1.721 0.000) 2.935 2.691 ( 1.721 2.378 0.000) 2.935 2.804 ( -2.062 -2.119 0.000) 2.957 2.804 ( -2.119 -2.062 0.000) 2.957 3.076 ( -6.669 -6.907 0.000) 9.601 3.076 ( -6.907 -6.669 0.000) 9.601 3.831 ( 4.162 2.705 0.000) 4.964 3.831 ( 2.705 4.162 0.000) 4.964 4.253 ( 5.537 -4.065 0.000) 6.869 4.253 ( -4.065 5.537 0.000) 6.869 4.507 ( -1.694 -2.524 0.000) 3.039 4.507 ( -2.524 -1.694 0.000) 3.039 5.081 ( 3.474 -0.390 0.000) 3.496 5.081 ( -0.390 3.474 0.000) 3.496 5.367 ( 1.701 -1.185 0.000) 2.073 5.367 ( -1.185 1.701 -0.000) 2.073 5.732 ( 5.995 5.793 0.000) 8.337 5.732 ( 5.793 5.995 0.000) 8.337 5.770 ( 5.487 5.185 0.000) 7.549 5.770 ( 5.185 5.487 0.000) 7.549 6.003 ( -1.149 -2.188 0.000) 2.471 6.003 ( -2.188 -1.149 0.000) 2.471 6.086 ( -2.260 -2.334 0.000) 3.248 6.086 ( -2.334 -2.260 0.000) 3.248 6.426 ( 3.598 -1.950 0.000) 4.093 6.426 ( -1.950 3.598 0.000) 4.093 6.851 ( -3.860 -4.053 0.000) 5.597 6.851 ( -4.053 -3.860 0.000) 5.597 7.045 ( -7.037 -7.128 0.000) 10.017 7.045 ( -7.128 -7.037 0.000) 10.017 7.290 ( -1.083 -2.343 0.000) 2.581 7.290 ( -2.343 -1.083 0.000) 2.581 7.878 ( 2.799 2.083 0.000) 3.489 7.878 ( 2.083 2.799 0.000) 3.489 8.389 ( 6.741 3.289 0.000) 7.500 8.389 ( 3.289 6.741 0.000) 7.500 8.673 ( -0.368 -8.725 0.000) 8.732 8.673 ( -8.725 -0.368 -0.000) 8.732======================= Grid point 249 (57/59) =======================q-point: (-0.38 -0.50 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 2.173 ( 8.362 0.000 -3.750) 9.164 2.252 ( 4.706 0.000 -1.449) 4.924 2.308 ( -2.691 0.000 -1.001) 2.871 2.359 ( -2.969 -0.000 2.344) 3.783 2.601 ( 1.629 0.000 -9.437) 9.577 2.655 ( -2.453 0.000 -4.745) 5.342 2.685 ( 1.825 0.000 -3.337) 3.803 2.957 ( 0.034 -0.000 12.337) 12.337 3.037 ( -9.186 -0.000 8.571) 12.564 3.199 ( -5.336 -0.000 13.147) 14.189 3.839 ( 6.602 0.000 -0.538) 6.624 3.882 ( 2.011 0.000 -0.457) 2.062 4.131 ( 2.447 0.000 -6.563) 7.004 4.310 ( -1.951 0.000 -2.826) 3.434 4.412 ( -5.794 0.000 -3.571) 6.806 4.573 ( 0.774 -0.000 5.091) 5.149 5.049 ( 3.640 0.000 -3.539) 5.076 5.081 ( -0.794 0.000 -4.160) 4.235 5.340 ( 1.996 0.000 -1.966) 2.802 5.358 ( -0.546 0.000 -2.515) 2.574 5.679 ( 5.704 0.000 -8.161) 9.957 5.701 ( 3.433 0.000 -9.357) 9.966 5.808 ( 9.162 0.000 0.917) 9.208 5.893 ( -2.170 -0.000 -0.306) 2.192 5.978 ( 1.265 0.000 -0.104) 1.270 5.998 ( 1.826 -0.000 4.945) 5.271 6.072 ( -0.157 -0.000 1.050) 1.062 6.129 ( -3.797 -0.000 5.743) 6.885 6.389 ( 7.431 0.000 -1.274) 7.540 6.464 ( -0.991 -0.000 0.327) 1.044 6.782 ( -7.225 0.000 -5.141) 8.868 6.860 ( -5.875 -0.000 3.142) 6.662 6.886 ( -9.362 -0.000 -2.883) 9.795 7.112 ( -5.231 -0.000 7.735) 9.338 7.307 ( -1.115 -0.000 4.635) 4.767 7.319 ( -2.579 -0.000 4.142) 4.879 7.856 ( 3.020 0.000 -2.127) 3.694 7.936 ( 2.449 -0.000 2.038) 3.186 8.407 ( 7.494 0.000 0.065) 7.494 8.503 ( 4.523 -0.000 2.138) 5.003 8.551 ( -2.284 0.000 -1.904) 2.974 8.674 ( -8.914 -0.000 -0.056) 8.914======================= Grid point 257 (58/59) =======================q-point: (-0.38 -0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 2.113 ( -0.000 0.000 -15.843) 15.843 2.113 ( -0.000 0.000 -15.843) 15.843 2.244 ( -0.000 0.000 -0.353) 0.353 2.350 ( -0.000 0.000 -2.905) 2.905 2.617 ( 0.000 -0.000 1.913) 1.913 2.666 ( 0.000 -0.000 7.003) 7.003 2.666 ( 0.000 -0.000 7.003) 7.003 3.154 ( 0.000 -0.000 14.105) 14.105 3.154 ( 0.000 -0.000 14.105) 14.105 3.316 ( 0.000 -0.000 5.493) 5.493 3.868 ( -0.000 0.000 -21.163) 21.163 3.920 ( 0.000 -0.000 2.021) 2.021 3.920 ( 0.000 -0.000 2.021) 2.021 4.290 ( -0.000 0.000 -2.421) 2.421 4.333 ( 0.000 -0.000 1.060) 1.060 4.665 ( 0.000 -0.000 4.561) 4.561 4.977 ( -0.000 0.000 -8.737) 8.737 4.977 ( -0.000 0.000 -8.737) 8.737 5.328 ( -0.000 0.000 -1.446) 1.446 5.328 ( -0.000 0.000 -1.446) 1.446 5.515 ( -0.000 0.000 -12.618) 12.618 5.638 ( -0.000 0.000 -8.163) 8.163 5.864 ( 0.000 -0.000 0.039) 0.039 5.864 ( 0.000 -0.000 0.039) 0.039 6.056 ( -0.000 0.000 -1.164) 1.164 6.093 ( 0.000 -0.000 2.006) 2.006 6.093 ( 0.000 -0.000 2.006) 2.006 6.165 ( 0.000 -0.000 8.446) 8.446 6.456 ( 0.000 -0.000 0.156) 0.156 6.456 ( 0.000 -0.000 0.156) 0.156 6.615 ( -0.000 0.000 -3.175) 3.175 6.810 ( 0.000 -0.000 1.892) 1.892 6.883 ( 0.000 -0.000 5.096) 5.096 7.171 ( 0.000 -0.000 5.203) 5.203 7.367 ( 0.000 -0.000 4.146) 4.146 7.367 ( 0.000 -0.000 4.146) 4.146 7.847 ( -0.000 0.000 -1.764) 1.764 7.977 ( 0.000 -0.000 0.702) 0.702 8.497 ( -0.000 0.000 -2.625) 2.625 8.497 ( -0.000 0.000 -2.625) 2.625 8.518 ( 0.000 -0.000 0.676) 0.676 8.645 ( 0.000 -0.000 6.772) 6.772======================= Grid point 318 (59/59) =======================q-point: (-0.50 -0.50 0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 2.284 ( 0.000 -0.000 0.000) 0.000 2.284 ( 0.000 -0.000 0.000) 0.000 2.294 ( -0.000 0.000 -3.122) 3.122 2.294 ( 0.000 -0.000 3.122) 3.122 2.762 ( -0.000 0.000 -0.000) 0.000 2.762 ( -0.000 0.000 -0.000) 0.000 2.779 ( 0.000 -0.000 0.000) 0.000 2.779 ( 0.000 -0.000 0.000) 0.000 2.920 ( -0.000 0.000 -16.745) 16.745 2.920 ( 0.000 -0.000 16.745) 16.745 3.894 ( 0.000 -0.000 0.000) 0.000 3.894 ( 0.000 -0.000 0.000) 0.000 4.256 ( -0.000 0.000 -5.624) 5.624 4.256 ( 0.000 -0.000 5.624) 5.624 4.475 ( -0.000 0.000 -7.609) 7.609 4.475 ( 0.000 -0.000 7.609) 7.609 5.106 ( 0.000 -0.000 0.000) 0.000 5.106 ( 0.000 -0.000 0.000) 0.000 5.369 ( 0.000 -0.000 0.000) 0.000 5.369 ( 0.000 -0.000 0.000) 0.000 5.849 ( -0.000 0.000 -4.261) 4.261 5.849 ( 0.000 -0.000 4.261) 4.261 5.877 ( 0.000 -0.000 0.000) 0.000 5.877 ( 0.000 -0.000 0.000) 0.000 5.921 ( -0.000 0.000 -3.525) 3.525 5.921 ( 0.000 -0.000 3.525) 3.525 6.058 ( 0.000 -0.000 0.000) 0.000 6.058 ( 0.000 -0.000 0.000) 0.000 6.461 ( 0.000 -0.000 0.000) 0.000 6.461 ( 0.000 -0.000 0.000) 0.000 6.774 ( -0.000 0.000 -1.874) 1.874 6.774 ( 0.000 -0.000 1.874) 1.874 6.925 ( -0.000 0.000 -10.889) 10.889 6.925 ( 0.000 -0.000 10.889) 10.889 7.265 ( 0.000 -0.000 0.000) 0.000 7.265 ( 0.000 -0.000 0.000) 0.000 7.917 ( -0.000 0.000 -2.925) 2.925 7.917 ( 0.000 -0.000 2.925) 2.925 8.521 ( -0.000 0.000 -1.529) 1.529 8.521 ( 0.000 -0.000 1.529) 1.529 8.548 ( 0.000 -0.000 0.000) 0.000 8.548 ( 0.000 -0.000 0.000) 0.000=================== End of collection of collisions ===================----------- Thermal conductivity (W/m-k) with tetrahedron method -----------# T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/21504 10.0 1913.133 1913.133 2008.463 -0.000 0.000 0.000 3/21504 20.0 305.894 305.894 273.452 -0.000 0.000 0.000 3/21504 30.0 95.761 95.761 84.707 -0.000 0.000 0.000 3/21504 40.0 44.176 44.176 39.609 -0.000 0.000 0.000 3/21504 50.0 25.587 25.587 23.269 -0.000 0.000 0.000 3/21504 60.0 17.093 17.093 15.715 -0.000 0.000 0.000 3/21504 70.0 12.548 12.548 11.621 -0.000 0.000 0.000 3/21504 80.0 9.825 9.825 9.143 -0.000 0.000 0.000 3/21504 90.0 8.051 8.051 7.514 -0.000 0.000 0.000 3/21504 100.0 6.818 6.818 6.375 -0.000 0.000 0.000 3/21504 110.0 5.918 5.918 5.539 -0.000 0.000 0.000 3/21504 120.0 5.234 5.234 4.901 -0.000 0.000 0.000 3/21504 130.0 4.696 4.696 4.399 -0.000 0.000 0.000 3/21504 140.0 4.264 4.264 3.993 -0.000 0.000 0.000 3/21504 150.0 3.907 3.907 3.659 -0.000 0.000 0.000 3/21504 160.0 3.608 3.608 3.378 -0.000 0.000 0.000 3/21504 170.0 3.354 3.354 3.140 -0.000 0.000 0.000 3/21504 180.0 3.135 3.135 2.934 -0.000 0.000 0.000 3/21504 190.0 2.944 2.944 2.754 -0.000 0.000 0.000 3/21504 200.0 2.776 2.776 2.596 -0.000 0.000 0.000 3/21504 210.0 2.627 2.627 2.456 -0.000 0.000 0.000 3/21504 220.0 2.493 2.493 2.331 -0.000 0.000 0.000 3/21504 230.0 2.373 2.373 2.219 -0.000 0.000 0.000 3/21504 240.0 2.265 2.265 2.117 -0.000 0.000 0.000 3/21504 250.0 2.166 2.166 2.024 -0.000 0.000 0.000 3/21504 260.0 2.076 2.076 1.940 -0.000 0.000 0.000 3/21504 270.0 1.993 1.993 1.862 -0.000 0.000 0.000 3/21504 280.0 1.917 1.917 1.791 -0.000 0.000 0.000 3/21504 290.0 1.847 1.847 1.725 -0.000 0.000 0.000 3/21504 300.0 1.781 1.781 1.663 -0.000 0.000 0.000 3/21504 310.0 1.720 1.720 1.606 -0.000 0.000 0.000 3/21504 320.0 1.664 1.664 1.553 -0.000 0.000 0.000 3/21504 330.0 1.611 1.611 1.504 -0.000 0.000 0.000 3/21504 340.0 1.561 1.561 1.457 -0.000 0.000 0.000 3/21504 350.0 1.515 1.515 1.414 -0.000 0.000 0.000 3/21504 360.0 1.471 1.471 1.373 -0.000 0.000 0.000 3/21504 370.0 1.430 1.430 1.334 -0.000 0.000 0.000 3/21504 380.0 1.391 1.391 1.298 -0.000 0.000 0.000 3/21504 390.0 1.354 1.354 1.263 -0.000 0.000 0.000 3/21504 400.0 1.319 1.319 1.230 -0.000 0.000 0.000 3/21504 410.0 1.286 1.286 1.199 -0.000 0.000 0.000 3/21504 420.0 1.254 1.254 1.170 -0.000 0.000 0.000 3/21504 430.0 1.224 1.224 1.142 -0.000 0.000 0.000 3/21504 440.0 1.195 1.195 1.115 -0.000 0.000 0.000 3/21504 450.0 1.168 1.168 1.090 -0.000 0.000 0.000 3/21504 460.0 1.142 1.142 1.065 -0.000 0.000 0.000 3/21504 470.0 1.117 1.117 1.042 -0.000 0.000 0.000 3/21504 480.0 1.094 1.094 1.020 -0.000 0.000 0.000 3/21504 490.0 1.071 1.071 0.999 -0.000 0.000 0.000 3/21504 500.0 1.049 1.049 0.978 -0.000 0.000 0.000 3/21504 510.0 1.028 1.028 0.959 -0.000 0.000 0.000 3/21504 520.0 1.008 1.008 0.940 -0.000 0.000 0.000 3/21504 530.0 0.988 0.988 0.922 -0.000 0.000 0.000 3/21504 540.0 0.970 0.970 0.904 -0.000 0.000 0.000 3/21504 550.0 0.952 0.952 0.888 -0.000 0.000 0.000 3/21504 560.0 0.935 0.935 0.871 -0.000 0.000 0.000 3/21504 570.0 0.918 0.918 0.856 -0.000 0.000 0.000 3/21504 580.0 0.902 0.902 0.841 -0.000 0.000 0.000 3/21504 590.0 0.886 0.886 0.826 -0.000 0.000 0.000 3/21504 600.0 0.871 0.871 0.812 -0.000 0.000 0.000 3/21504 610.0 0.857 0.857 0.799 -0.000 0.000 0.000 3/21504 620.0 0.843 0.843 0.786 -0.000 0.000 0.000 3/21504 630.0 0.829 0.829 0.773 -0.000 0.000 0.000 3/21504 640.0 0.816 0.816 0.761 -0.000 0.000 0.000 3/21504 650.0 0.804 0.804 0.749 -0.000 0.000 0.000 3/21504 660.0 0.791 0.791 0.738 -0.000 0.000 0.000 3/21504 670.0 0.779 0.779 0.726 -0.000 0.000 0.000 3/21504 680.0 0.768 0.768 0.716 -0.000 0.000 0.000 3/21504 690.0 0.756 0.756 0.705 -0.000 0.000 0.000 3/21504 700.0 0.746 0.746 0.695 -0.000 0.000 0.000 3/21504 710.0 0.735 0.735 0.685 -0.000 0.000 0.000 3/21504 720.0 0.725 0.725 0.675 -0.000 0.000 0.000 3/21504 730.0 0.715 0.715 0.666 -0.000 0.000 0.000 3/21504 740.0 0.705 0.705 0.657 -0.000 0.000 0.000 3/21504 750.0 0.695 0.695 0.648 -0.000 0.000 0.000 3/21504 760.0 0.686 0.686 0.640 -0.000 0.000 0.000 3/21504 770.0 0.677 0.677 0.631 -0.000 0.000 0.000 3/21504 780.0 0.668 0.668 0.623 -0.000 0.000 0.000 3/21504 790.0 0.660 0.660 0.615 -0.000 0.000 0.000 3/21504 800.0 0.652 0.652 0.607 -0.000 0.000 0.000 3/21504 810.0 0.644 0.644 0.600 -0.000 0.000 0.000 3/21504 820.0 0.636 0.636 0.592 -0.000 0.000 0.000 3/21504 830.0 0.628 0.628 0.585 -0.000 0.000 0.000 3/21504 840.0 0.620 0.620 0.578 -0.000 0.000 0.000 3/21504 850.0 0.613 0.613 0.571 -0.000 0.000 0.000 3/21504 860.0 0.606 0.606 0.565 -0.000 0.000 0.000 3/21504 870.0 0.599 0.599 0.558 -0.000 0.000 0.000 3/21504 880.0 0.592 0.592 0.552 -0.000 0.000 0.000 3/21504 890.0 0.585 0.585 0.545 -0.000 0.000 0.000 3/21504 900.0 0.579 0.579 0.539 -0.000 0.000 0.000 3/21504 910.0 0.572 0.572 0.533 -0.000 0.000 0.000 3/21504 920.0 0.566 0.566 0.528 -0.000 0.000 0.000 3/21504 930.0 0.560 0.560 0.522 -0.000 0.000 0.000 3/21504 940.0 0.554 0.554 0.516 -0.000 0.000 0.000 3/21504 950.0 0.548 0.548 0.511 -0.000 0.000 0.000 3/21504 960.0 0.542 0.542 0.505 -0.000 0.000 0.000 3/21504 970.0 0.537 0.537 0.500 -0.000 0.000 0.000 3/21504 980.0 0.531 0.531 0.495 -0.000 0.000 0.000 3/21504 990.0 0.526 0.526 0.490 -0.000 0.000 0.000 3/21504 1000.0 0.521 0.521 0.485 -0.000 0.000 0.000 3/21504Thermal conductivity related properties were written into "kappa-m888.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 09:27:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|