# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/149f8216-900a-4e76-af1f-25c63f7c7198/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 Sc2P3(HO3)3 / P6_3/m (176) / materials id 24217](https://mdr.nims.go.jp/datasets/e15748fe-2448-4447-80fe-abfd30b5b01d) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 05:49:04]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P6_3/m (176)Number of symmetry operations in supercell: 24------------------------------ primitive cell ------------------------------Lattice vectors: a 8.366596954746402 0.000000000000000 0.000000000000000 b -4.183298477373201 7.245685506035907 0.000000000000000 c 0.000000000000000 0.000000000000000 7.724802160000000Atomic positions (fractional): *1 H 0.99481710002689 0.16677023367736 0.25000000000000 1.008 2 H 0.17195313365047 0.00518289997311 0.25000000000000 1.008 3 H 0.00518289997311 0.83322976632264 0.75000000000000 1.008 4 H 0.16677023367736 0.17195313365047 0.75000000000000 1.008 5 H 0.83322976632264 0.82804686634953 0.25000000000000 1.008 6 H 0.82804686634953 0.99481710002689 0.75000000000000 1.008 *7 O 0.84839343056507 0.56026504141660 0.58447547824739 15.999 8 O 0.56026504141660 0.71187161085152 0.08447547824739 15.999 9 O 0.28812838914848 0.84839343056507 0.08447547824739 15.999 10 O 0.71187161085152 0.15160656943493 0.58447547824739 15.999 *11 O 0.50153841453014 0.85920634307286 0.75000000000000 15.999 12 O 0.49846158546986 0.14079365692714 0.25000000000000 15.999 13 O 0.85920634307286 0.35766792854273 0.25000000000000 15.999 14 O 0.64233207145727 0.50153841453014 0.25000000000000 15.999 15 O 0.35766792854273 0.49846158546986 0.75000000000000 15.999 16 O 0.14079365692714 0.64233207145727 0.75000000000000 15.999 17 O 0.84839343056507 0.56026504141660 0.91552452175261 15.999 18 O 0.56026504141660 0.71187161085152 0.41552452175261 15.999 19 O 0.28812838914848 0.84839343056507 0.41552452175261 15.999 20 O 0.71187161085152 0.15160656943493 0.91552452175261 15.999 21 O 0.43973495858341 0.28812838914848 0.91552452175261 15.999 22 O 0.15160656943493 0.43973495858341 0.41552452175261 15.999 23 O 0.15160656943493 0.43973495858341 0.08447547824739 15.999 24 O 0.43973495858341 0.28812838914848 0.58447547824739 15.999 *25 P 0.04259489362079 0.35428394629262 0.25000000000000 30.974 26 P 0.35428394629262 0.31168905267183 0.75000000000000 30.974 27 P 0.68831094732817 0.04259489362079 0.75000000000000 30.974 28 P 0.31168905267183 0.95740510637921 0.25000000000000 30.974 29 P 0.64571605370739 0.68831094732817 0.25000000000000 30.974 30 P 0.95740510637921 0.64571605370739 0.75000000000000 30.974 *31 Sc 0.33333333333333 0.66666666666667 0.54628808845310 44.956 32 Sc 0.66666666666667 0.33333333333333 0.04628808845310 44.956 33 Sc 0.66666666666667 0.33333333333333 0.45371191154690 44.956 34 Sc 0.33333333333333 0.66666666666667 0.95371191154690 44.956-------------------------------- unit cell ---------------------------------Lattice vectors: a 8.366596954746402 0.000000000000000 0.000000000000000 b -4.183298477373201 7.245685506035907 0.000000000000000 c 0.000000000000000 0.000000000000000 7.724802160000000Atomic positions (fractional): *1 H 0.99481710002689 0.16677023367736 0.25000000000000 1.008 > 1 2 H 0.17195313365047 0.00518289997311 0.25000000000000 1.008 > 2 3 H 0.00518289997311 0.83322976632264 0.75000000000000 1.008 > 3 4 H 0.16677023367736 0.17195313365047 0.75000000000000 1.008 > 4 5 H 0.83322976632264 0.82804686634953 0.25000000000000 1.008 > 5 6 H 0.82804686634953 0.99481710002689 0.75000000000000 1.008 > 6 *7 O 0.84839343056507 0.56026504141660 0.58447547824739 15.999 > 7 8 O 0.56026504141660 0.71187161085152 0.08447547824739 15.999 > 8 9 O 0.28812838914848 0.84839343056507 0.08447547824739 15.999 > 9 10 O 0.71187161085152 0.15160656943493 0.58447547824739 15.999 > 10 *11 O 0.50153841453014 0.85920634307286 0.75000000000000 15.999 > 11 12 O 0.49846158546986 0.14079365692714 0.25000000000000 15.999 > 12 13 O 0.85920634307286 0.35766792854273 0.25000000000000 15.999 > 13 14 O 0.64233207145727 0.50153841453014 0.25000000000000 15.999 > 14 15 O 0.35766792854273 0.49846158546986 0.75000000000000 15.999 > 15 16 O 0.14079365692714 0.64233207145727 0.75000000000000 15.999 > 16 17 O 0.84839343056507 0.56026504141660 0.91552452175261 15.999 > 17 18 O 0.56026504141660 0.71187161085152 0.41552452175261 15.999 > 18 19 O 0.28812838914848 0.84839343056507 0.41552452175261 15.999 > 19 20 O 0.71187161085152 0.15160656943493 0.91552452175261 15.999 > 20 21 O 0.43973495858341 0.28812838914848 0.91552452175261 15.999 > 21 22 O 0.15160656943493 0.43973495858341 0.41552452175261 15.999 > 22 23 O 0.15160656943493 0.43973495858341 0.08447547824739 15.999 > 23 24 O 0.43973495858341 0.28812838914848 0.58447547824739 15.999 > 24 *25 P 0.04259489362079 0.35428394629262 0.25000000000000 30.974 > 25 26 P 0.35428394629262 0.31168905267183 0.75000000000000 30.974 > 26 27 P 0.68831094732817 0.04259489362079 0.75000000000000 30.974 > 27 28 P 0.31168905267183 0.95740510637921 0.25000000000000 30.974 > 28 29 P 0.64571605370739 0.68831094732817 0.25000000000000 30.974 > 29 30 P 0.95740510637921 0.64571605370739 0.75000000000000 30.974 > 30 *31 Sc 0.33333333333333 0.66666666666667 0.54628808845310 44.956 > 31 32 Sc 0.66666666666667 0.33333333333333 0.04628808845310 44.956 > 32 33 Sc 0.66666666666667 0.33333333333333 0.45371191154690 44.956 > 33 34 Sc 0.33333333333333 0.66666666666667 0.95371191154690 44.956 > 34-------------------------------- super cell --------------------------------Lattice vectors: a 8.366596954746402 0.000000000000000 0.000000000000000 b -4.183298477373201 7.245685506035907 0.000000000000000 c 0.000000000000000 0.000000000000000 15.449604320000001Atomic positions (fractional): *1 H 0.99481710002689 0.16677023367736 0.12500000000000 1.008 > 1 2 H 0.99481710002689 0.16677023367736 0.62500000000000 1.008 > 1 3 H 0.17195313365047 0.00518289997311 0.12500000000000 1.008 > 2 4 H 0.17195313365047 0.00518289997311 0.62500000000000 1.008 > 2 5 H 0.00518289997311 0.83322976632264 0.37500000000000 1.008 > 3 6 H 0.00518289997311 0.83322976632264 0.87500000000000 1.008 > 3 7 H 0.16677023367736 0.17195313365047 0.37500000000000 1.008 > 4 8 H 0.16677023367736 0.17195313365047 0.87500000000000 1.008 > 4 9 H 0.83322976632264 0.82804686634953 0.12500000000000 1.008 > 5 10 H 0.83322976632264 0.82804686634953 0.62500000000000 1.008 > 5 11 H 0.82804686634953 0.99481710002689 0.37500000000000 1.008 > 6 12 H 0.82804686634953 0.99481710002689 0.87500000000000 1.008 > 6 *13 O 0.84839343056507 0.56026504141660 0.29223773912369 15.999 > 7 14 O 0.84839343056507 0.56026504141660 0.79223773912369 15.999 > 7 15 O 0.56026504141660 0.71187161085152 0.04223773912369 15.999 > 8 16 O 0.56026504141660 0.71187161085152 0.54223773912369 15.999 > 8 17 O 0.28812838914848 0.84839343056507 0.04223773912369 15.999 > 9 18 O 0.28812838914848 0.84839343056507 0.54223773912369 15.999 > 9 19 O 0.71187161085152 0.15160656943493 0.29223773912369 15.999 > 10 20 O 0.71187161085152 0.15160656943493 0.79223773912369 15.999 > 10 *21 O 0.50153841453014 0.85920634307286 0.37500000000000 15.999 > 11 22 O 0.50153841453014 0.85920634307286 0.87500000000000 15.999 > 11 23 O 0.49846158546986 0.14079365692714 0.12500000000000 15.999 > 12 24 O 0.49846158546986 0.14079365692714 0.62500000000000 15.999 > 12 25 O 0.85920634307286 0.35766792854273 0.12500000000000 15.999 > 13 26 O 0.85920634307286 0.35766792854273 0.62500000000000 15.999 > 13 27 O 0.64233207145727 0.50153841453014 0.12500000000000 15.999 > 14 28 O 0.64233207145727 0.50153841453014 0.62500000000000 15.999 > 14 29 O 0.35766792854273 0.49846158546986 0.37500000000000 15.999 > 15 30 O 0.35766792854273 0.49846158546986 0.87500000000000 15.999 > 15 31 O 0.14079365692714 0.64233207145727 0.37500000000000 15.999 > 16 32 O 0.14079365692714 0.64233207145727 0.87500000000000 15.999 > 16 33 O 0.84839343056507 0.56026504141660 0.45776226087631 15.999 > 17 34 O 0.84839343056507 0.56026504141660 0.95776226087631 15.999 > 17 35 O 0.56026504141660 0.71187161085152 0.20776226087631 15.999 > 18 36 O 0.56026504141660 0.71187161085152 0.70776226087631 15.999 > 18 37 O 0.28812838914848 0.84839343056507 0.20776226087631 15.999 > 19 38 O 0.28812838914848 0.84839343056507 0.70776226087631 15.999 > 19 39 O 0.71187161085152 0.15160656943493 0.45776226087631 15.999 > 20 40 O 0.71187161085152 0.15160656943493 0.95776226087631 15.999 > 20 41 O 0.43973495858341 0.28812838914848 0.45776226087631 15.999 > 21 42 O 0.43973495858341 0.28812838914848 0.95776226087631 15.999 > 21 43 O 0.15160656943493 0.43973495858341 0.20776226087631 15.999 > 22 44 O 0.15160656943493 0.43973495858341 0.70776226087631 15.999 > 22 45 O 0.15160656943493 0.43973495858341 0.04223773912369 15.999 > 23 46 O 0.15160656943493 0.43973495858341 0.54223773912369 15.999 > 23 47 O 0.43973495858341 0.28812838914848 0.29223773912369 15.999 > 24 48 O 0.43973495858341 0.28812838914848 0.79223773912369 15.999 > 24 *49 P 0.04259489362079 0.35428394629262 0.12500000000000 30.974 > 25 50 P 0.04259489362079 0.35428394629262 0.62500000000000 30.974 > 25 51 P 0.35428394629262 0.31168905267183 0.37500000000000 30.974 > 26 52 P 0.35428394629262 0.31168905267183 0.87500000000000 30.974 > 26 53 P 0.68831094732817 0.04259489362079 0.37500000000000 30.974 > 27 54 P 0.68831094732817 0.04259489362079 0.87500000000000 30.974 > 27 55 P 0.31168905267183 0.95740510637921 0.12500000000000 30.974 > 28 56 P 0.31168905267183 0.95740510637921 0.62500000000000 30.974 > 28 57 P 0.64571605370739 0.68831094732817 0.12500000000000 30.974 > 29 58 P 0.64571605370739 0.68831094732817 0.62500000000000 30.974 > 29 59 P 0.95740510637921 0.64571605370739 0.37500000000000 30.974 > 30 60 P 0.95740510637921 0.64571605370739 0.87500000000000 30.974 > 30 *61 Sc 0.33333333333333 0.66666666666667 0.27314404422655 44.956 > 31 62 Sc 0.33333333333333 0.66666666666667 0.77314404422655 44.956 > 31 63 Sc 0.66666666666667 0.33333333333333 0.02314404422655 44.956 > 32 64 Sc 0.66666666666667 0.33333333333333 0.52314404422655 44.956 > 32 65 Sc 0.66666666666667 0.33333333333333 0.22685595577345 44.956 > 33 66 Sc 0.66666666666667 0.33333333333333 0.72685595577345 44.956 > 33 67 Sc 0.33333333333333 0.66666666666667 0.47685595577345 44.956 > 34 68 Sc 0.33333333333333 0.66666666666667 0.97685595577345 44.956 > 34----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 2.7394634 -0.0000008 0.0000000 0.0000008 2.7394634 0.0000000 0.0000000 0.0000000 2.9020073-------------------------- Born effective charges -------------------------- 1 H -0.2490128 0.0307868 0.0000000 -0.0147994 -0.2907736 0.0000000 0.0000000 -0.0000000 -0.2105812 2 H -0.2872561 0.0368792 0.0000000 -0.0087070 -0.2525302 0.0000000 0.0000000 -0.0000000 -0.2105812 3 H -0.2490128 0.0307868 0.0000000 -0.0147994 -0.2907736 0.0000000 0.0000000 -0.0000000 -0.2105812 4 H -0.2734106 0.0007133 0.0000000 -0.0448729 -0.2663757 0.0000000 0.0000000 -0.0000000 -0.2105812 5 H -0.2734106 0.0007133 0.0000000 -0.0448729 -0.2663757 0.0000000 0.0000000 -0.0000000 -0.2105812 6 H -0.2872561 0.0368792 0.0000000 -0.0087070 -0.2525302 0.0000000 0.0000000 -0.0000000 -0.2105812 7 O -1.3506749 -0.6970402 -0.6789379 -0.5542373 -1.8355986 -0.8993269 -0.5519509 -1.0176661 -2.1616273 8 O -2.2561867 0.0314398 -1.1183089 0.1742427 -0.9300868 0.1383140 -1.1573002 -0.0308296 -2.1616273 9 O -1.1725487 0.4513960 0.4393710 0.5941989 -2.0137249 -1.0376409 0.6053493 -0.9868366 -2.1616273 10 O -1.1725487 0.4513960 -0.4393710 0.5941989 -2.0137249 1.0376409 -0.6053493 0.9868366 -2.1616273 11 O -1.2282615 -0.6562110 0.0000000 -1.0565791 -2.9204337 0.0000000 0.0000000 -0.0000000 -1.8788620 12 O -1.2282615 -0.6562110 0.0000000 -1.0565791 -2.9204337 0.0000000 0.0000000 -0.0000000 -1.8788620 13 O -3.2390505 -0.1043506 0.0000000 -0.5047186 -0.9096447 0.0000000 0.0000000 -0.0000000 -1.8788620 14 O -1.7557308 1.3611136 0.0000000 0.9607456 -2.3929644 0.0000000 0.0000000 -0.0000000 -1.8788620 15 O -1.7557308 1.3611136 0.0000000 0.9607456 -2.3929644 0.0000000 0.0000000 -0.0000000 -1.8788620 16 O -3.2390505 -0.1043506 0.0000000 -0.5047186 -0.9096447 0.0000000 0.0000000 -0.0000000 -1.8788620 17 O -1.3506749 -0.6970402 0.6789379 -0.5542373 -1.8355986 0.8993269 0.5519509 1.0176661 -2.1616273 18 O -2.2561867 0.0314398 1.1183089 0.1742427 -0.9300868 -0.1383140 1.1573002 0.0308296 -2.1616273 19 O -1.1725487 0.4513960 -0.4393710 0.5941989 -2.0137249 1.0376409 -0.6053493 0.9868366 -2.1616273 20 O -1.1725487 0.4513960 0.4393710 0.5941989 -2.0137249 -1.0376409 0.6053493 -0.9868366 -2.1616273 21 O -2.2561867 0.0314398 -1.1183089 0.1742427 -0.9300868 0.1383140 -1.1573002 -0.0308296 -2.1616273 22 O -1.3506749 -0.6970402 -0.6789379 -0.5542373 -1.8355986 -0.8993269 -0.5519509 -1.0176661 -2.1616273 23 O -1.3506749 -0.6970402 0.6789379 -0.5542373 -1.8355986 0.8993269 0.5519509 1.0176661 -2.1616273 24 O -2.2561867 0.0314398 1.1183089 0.1742427 -0.9300868 -0.1383140 1.1573002 0.0308296 -2.1616273 25 P 3.8113249 0.5952190 0.0000000 0.9977028 2.3645813 0.0000000 0.0000000 -0.0000000 3.5078507 26 P 3.4160226 -1.2259307 0.0000000 -0.8234469 2.7598837 0.0000000 0.0000000 -0.0000000 3.5078507 27 P 2.0365119 0.0269860 0.0000000 0.4294698 4.1393944 0.0000000 0.0000000 -0.0000000 3.5078507 28 P 2.0365119 0.0269860 0.0000000 0.4294698 4.1393944 0.0000000 0.0000000 -0.0000000 3.5078507 29 P 3.4160226 -1.2259307 0.0000000 -0.8234469 2.7598837 0.0000000 0.0000000 -0.0000000 3.5078507 30 P 3.8113249 0.5952190 0.0000000 0.9977028 2.3645813 0.0000000 0.0000000 -0.0000000 3.5078507 31 Sc 3.6638418 0.1816015 0.0000000 -0.1816015 3.6638418 0.0000000 0.0000000 -0.0000000 4.3572709 32 Sc 3.6638418 0.1816015 0.0000000 -0.1816015 3.6638418 0.0000000 0.0000000 -0.0000000 4.3572709 33 Sc 3.6638418 0.1816015 0.0000000 -0.1816015 3.6638418 0.0000000 0.0000000 -0.0000000 4.3572709 34 Sc 3.6638418 0.1816015 0.0000000 -0.1816015 3.6638418 0.0000000 0.0000000 -0.0000000 4.3572709----------------------------------------------------------------------------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: 204/204Permutation basis: 10506/10506Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 906Number of blocks in projector: 417Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 457Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 326Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 123Use standard eigh solver.Tree of FC basis block matrices:- (906, 880), data: False|-- (123, 118), data: True|-- (326, 322), data: True|-- (457, 440), data: True-----Solver_atoms: 1 -- 68 / 68Time (Solver_compr_matrix_reshape): 0.003Solver_block: 100 / 400 - Time: 0.545Solver_block: 200 / 400 - Time: 0.547Solver_block: 300 / 400 - Time: 0.548Solver_block: 400 / 400 - Time: 0.546Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.203--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 204/204Permutation basis: 10506/10506Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 906Number of blocks in projector: 417Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 457Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 326Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 123Use standard eigh solver.Tree of FC basis block matrices:- (906, 880), data: False|-- (123, 118), data: True|-- (326, 322), data: True|-- (457, 440), 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 05:49:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:49:17]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [1 1 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P6_3/m (176)------------------------------ primitive cell ------------------------------Lattice vectors: a 8.366596954746402 0.000000000000000 0.000000000000000 b -4.183298477373201 7.245685506035907 0.000000000000000 c 0.000000000000000 0.000000000000000 7.724802160000000Atomic positions (fractional): 1 H 0.99481710002689 0.16677023367736 0.25000000000000 1.008 2 H 0.17195313365047 0.00518289997311 0.25000000000000 1.008 3 H 0.00518289997311 0.83322976632264 0.75000000000000 1.008 4 H 0.16677023367736 0.17195313365047 0.75000000000000 1.008 5 H 0.83322976632264 0.82804686634953 0.25000000000000 1.008 6 H 0.82804686634953 0.99481710002689 0.75000000000000 1.008 7 O 0.84839343056507 0.56026504141660 0.58447547824739 15.999 8 O 0.56026504141660 0.71187161085152 0.08447547824739 15.999 9 O 0.28812838914848 0.84839343056507 0.08447547824739 15.999 10 O 0.71187161085152 0.15160656943493 0.58447547824739 15.999 11 O 0.50153841453014 0.85920634307286 0.75000000000000 15.999 12 O 0.49846158546986 0.14079365692714 0.25000000000000 15.999 13 O 0.85920634307286 0.35766792854273 0.25000000000000 15.999 14 O 0.64233207145727 0.50153841453014 0.25000000000000 15.999 15 O 0.35766792854273 0.49846158546986 0.75000000000000 15.999 16 O 0.14079365692714 0.64233207145727 0.75000000000000 15.999 17 O 0.84839343056507 0.56026504141660 0.91552452175261 15.999 18 O 0.56026504141660 0.71187161085152 0.41552452175261 15.999 19 O 0.28812838914848 0.84839343056507 0.41552452175261 15.999 20 O 0.71187161085152 0.15160656943493 0.91552452175261 15.999 21 O 0.43973495858341 0.28812838914848 0.91552452175261 15.999 22 O 0.15160656943493 0.43973495858341 0.41552452175261 15.999 23 O 0.15160656943493 0.43973495858341 0.08447547824739 15.999 24 O 0.43973495858341 0.28812838914848 0.58447547824739 15.999 25 P 0.04259489362079 0.35428394629262 0.25000000000000 30.974 26 P 0.35428394629262 0.31168905267183 0.75000000000000 30.974 27 P 0.68831094732817 0.04259489362079 0.75000000000000 30.974 28 P 0.31168905267183 0.95740510637921 0.25000000000000 30.974 29 P 0.64571605370739 0.68831094732817 0.25000000000000 30.974 30 P 0.95740510637921 0.64571605370739 0.75000000000000 30.974 31 Sc 0.33333333333333 0.66666666666667 0.54628808845310 44.956 32 Sc 0.66666666666667 0.33333333333333 0.04628808845310 44.956 33 Sc 0.66666666666667 0.33333333333333 0.45371191154690 44.956 34 Sc 0.33333333333333 0.66666666666667 0.95371191154690 44.956-------------------------------- supercell ---------------------------------Lattice vectors: a 8.366596954746402 0.000000000000000 0.000000000000000 b -4.183298477373201 7.245685506035907 0.000000000000000 c 0.000000000000000 0.000000000000000 15.449604320000001Atomic positions (fractional): 1 H 0.99481710002689 0.16677023367736 0.12500000000000 1.008 > 1 2 H 0.99481710002689 0.16677023367736 0.62500000000000 1.008 > 1 3 H 0.17195313365047 0.00518289997311 0.12500000000000 1.008 > 3 4 H 0.17195313365047 0.00518289997311 0.62500000000000 1.008 > 3 5 H 0.00518289997311 0.83322976632264 0.37500000000000 1.008 > 5 6 H 0.00518289997311 0.83322976632264 0.87500000000000 1.008 > 5 7 H 0.16677023367736 0.17195313365047 0.37500000000000 1.008 > 7 8 H 0.16677023367736 0.17195313365047 0.87500000000000 1.008 > 7 9 H 0.83322976632264 0.82804686634953 0.12500000000000 1.008 > 9 10 H 0.83322976632264 0.82804686634953 0.62500000000000 1.008 > 9 11 H 0.82804686634953 0.99481710002689 0.37500000000000 1.008 > 11 12 H 0.82804686634953 0.99481710002689 0.87500000000000 1.008 > 11 13 O 0.84839343056507 0.56026504141660 0.29223773912369 15.999 > 13 14 O 0.84839343056507 0.56026504141660 0.79223773912369 15.999 > 13 15 O 0.56026504141660 0.71187161085152 0.04223773912369 15.999 > 15 16 O 0.56026504141660 0.71187161085152 0.54223773912369 15.999 > 15 17 O 0.28812838914848 0.84839343056507 0.04223773912369 15.999 > 17 18 O 0.28812838914848 0.84839343056507 0.54223773912369 15.999 > 17 19 O 0.71187161085152 0.15160656943493 0.29223773912369 15.999 > 19 20 O 0.71187161085152 0.15160656943493 0.79223773912369 15.999 > 19 21 O 0.50153841453014 0.85920634307286 0.37500000000000 15.999 > 21 22 O 0.50153841453014 0.85920634307286 0.87500000000000 15.999 > 21 23 O 0.49846158546986 0.14079365692714 0.12500000000000 15.999 > 23 24 O 0.49846158546986 0.14079365692714 0.62500000000000 15.999 > 23 25 O 0.85920634307286 0.35766792854273 0.12500000000000 15.999 > 25 26 O 0.85920634307286 0.35766792854273 0.62500000000000 15.999 > 25 27 O 0.64233207145727 0.50153841453014 0.12500000000000 15.999 > 27 28 O 0.64233207145727 0.50153841453014 0.62500000000000 15.999 > 27 29 O 0.35766792854273 0.49846158546986 0.37500000000000 15.999 > 29 30 O 0.35766792854273 0.49846158546986 0.87500000000000 15.999 > 29 31 O 0.14079365692714 0.64233207145727 0.37500000000000 15.999 > 31 32 O 0.14079365692714 0.64233207145727 0.87500000000000 15.999 > 31 33 O 0.84839343056507 0.56026504141660 0.45776226087631 15.999 > 33 34 O 0.84839343056507 0.56026504141660 0.95776226087631 15.999 > 33 35 O 0.56026504141660 0.71187161085152 0.20776226087631 15.999 > 35 36 O 0.56026504141660 0.71187161085152 0.70776226087631 15.999 > 35 37 O 0.28812838914848 0.84839343056507 0.20776226087631 15.999 > 37 38 O 0.28812838914848 0.84839343056507 0.70776226087631 15.999 > 37 39 O 0.71187161085152 0.15160656943493 0.45776226087631 15.999 > 39 40 O 0.71187161085152 0.15160656943493 0.95776226087631 15.999 > 39 41 O 0.43973495858341 0.28812838914848 0.45776226087631 15.999 > 41 42 O 0.43973495858341 0.28812838914848 0.95776226087631 15.999 > 41 43 O 0.15160656943493 0.43973495858341 0.20776226087631 15.999 > 43 44 O 0.15160656943493 0.43973495858341 0.70776226087631 15.999 > 43 45 O 0.15160656943493 0.43973495858341 0.04223773912369 15.999 > 45 46 O 0.15160656943493 0.43973495858341 0.54223773912369 15.999 > 45 47 O 0.43973495858341 0.28812838914848 0.29223773912369 15.999 > 47 48 O 0.43973495858341 0.28812838914848 0.79223773912369 15.999 > 47 49 P 0.04259489362079 0.35428394629262 0.12500000000000 30.974 > 49 50 P 0.04259489362079 0.35428394629262 0.62500000000000 30.974 > 49 51 P 0.35428394629262 0.31168905267183 0.37500000000000 30.974 > 51 52 P 0.35428394629262 0.31168905267183 0.87500000000000 30.974 > 51 53 P 0.68831094732817 0.04259489362079 0.37500000000000 30.974 > 53 54 P 0.68831094732817 0.04259489362079 0.87500000000000 30.974 > 53 55 P 0.31168905267183 0.95740510637921 0.12500000000000 30.974 > 55 56 P 0.31168905267183 0.95740510637921 0.62500000000000 30.974 > 55 57 P 0.64571605370739 0.68831094732817 0.12500000000000 30.974 > 57 58 P 0.64571605370739 0.68831094732817 0.62500000000000 30.974 > 57 59 P 0.95740510637921 0.64571605370739 0.37500000000000 30.974 > 59 60 P 0.95740510637921 0.64571605370739 0.87500000000000 30.974 > 59 61 Sc 0.33333333333333 0.66666666666667 0.27314404422655 44.956 > 61 62 Sc 0.33333333333333 0.66666666666667 0.77314404422655 44.956 > 61 63 Sc 0.66666666666667 0.33333333333333 0.02314404422655 44.956 > 63 64 Sc 0.66666666666667 0.33333333333333 0.52314404422655 44.956 > 63 65 Sc 0.66666666666667 0.33333333333333 0.22685595577345 44.956 > 65 66 Sc 0.66666666666667 0.33333333333333 0.72685595577345 44.956 > 65 67 Sc 0.33333333333333 0.66666666666667 0.47685595577345 44.956 > 67 68 Sc 0.33333333333333 0.66666666666667 0.97685595577345 44.956 > 67----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 2.7394634 -0.0000008 0.0000000 0.0000008 2.7394634 0.0000000 0.0000000 0.0000000 2.9020073-------------------------- Born effective charges -------------------------- 1 H -0.2490128 0.0307868 0.0000000 -0.0147994 -0.2907736 0.0000000 0.0000000 -0.0000000 -0.2105812 2 H -0.2872561 0.0368792 0.0000000 -0.0087070 -0.2525302 0.0000000 0.0000000 -0.0000000 -0.2105812 3 H -0.2490128 0.0307868 0.0000000 -0.0147994 -0.2907736 0.0000000 0.0000000 -0.0000000 -0.2105812 4 H -0.2734106 0.0007133 0.0000000 -0.0448729 -0.2663757 0.0000000 0.0000000 -0.0000000 -0.2105812 5 H -0.2734106 0.0007133 0.0000000 -0.0448729 -0.2663757 0.0000000 0.0000000 -0.0000000 -0.2105812 6 H -0.2872561 0.0368792 0.0000000 -0.0087070 -0.2525302 0.0000000 0.0000000 -0.0000000 -0.2105812 7 O -1.3506749 -0.6970402 -0.6789379 -0.5542373 -1.8355986 -0.8993269 -0.5519509 -1.0176661 -2.1616273 8 O -2.2561867 0.0314398 -1.1183089 0.1742427 -0.9300868 0.1383140 -1.1573002 -0.0308296 -2.1616273 9 O -1.1725487 0.4513960 0.4393710 0.5941989 -2.0137249 -1.0376409 0.6053493 -0.9868366 -2.1616273 10 O -1.1725487 0.4513960 -0.4393710 0.5941989 -2.0137249 1.0376409 -0.6053493 0.9868366 -2.1616273 11 O -1.2282615 -0.6562110 0.0000000 -1.0565791 -2.9204337 0.0000000 0.0000000 -0.0000000 -1.8788620 12 O -1.2282615 -0.6562110 0.0000000 -1.0565791 -2.9204337 0.0000000 0.0000000 -0.0000000 -1.8788620 13 O -3.2390505 -0.1043506 0.0000000 -0.5047186 -0.9096447 0.0000000 0.0000000 -0.0000000 -1.8788620 14 O -1.7557308 1.3611136 0.0000000 0.9607456 -2.3929644 0.0000000 0.0000000 -0.0000000 -1.8788620 15 O -1.7557308 1.3611136 0.0000000 0.9607456 -2.3929644 0.0000000 0.0000000 -0.0000000 -1.8788620 16 O -3.2390505 -0.1043506 0.0000000 -0.5047186 -0.9096447 0.0000000 0.0000000 -0.0000000 -1.8788620 17 O -1.3506749 -0.6970402 0.6789379 -0.5542373 -1.8355986 0.8993269 0.5519509 1.0176661 -2.1616273 18 O -2.2561867 0.0314398 1.1183089 0.1742427 -0.9300868 -0.1383140 1.1573002 0.0308296 -2.1616273 19 O -1.1725487 0.4513960 -0.4393710 0.5941989 -2.0137249 1.0376409 -0.6053493 0.9868366 -2.1616273 20 O -1.1725487 0.4513960 0.4393710 0.5941989 -2.0137249 -1.0376409 0.6053493 -0.9868366 -2.1616273 21 O -2.2561867 0.0314398 -1.1183089 0.1742427 -0.9300868 0.1383140 -1.1573002 -0.0308296 -2.1616273 22 O -1.3506749 -0.6970402 -0.6789379 -0.5542373 -1.8355986 -0.8993269 -0.5519509 -1.0176661 -2.1616273 23 O -1.3506749 -0.6970402 0.6789379 -0.5542373 -1.8355986 0.8993269 0.5519509 1.0176661 -2.1616273 24 O -2.2561867 0.0314398 1.1183089 0.1742427 -0.9300868 -0.1383140 1.1573002 0.0308296 -2.1616273 25 P 3.8113249 0.5952190 0.0000000 0.9977028 2.3645813 0.0000000 0.0000000 -0.0000000 3.5078507 26 P 3.4160226 -1.2259307 0.0000000 -0.8234469 2.7598837 0.0000000 0.0000000 -0.0000000 3.5078507 27 P 2.0365119 0.0269860 0.0000000 0.4294698 4.1393944 0.0000000 0.0000000 -0.0000000 3.5078507 28 P 2.0365119 0.0269860 0.0000000 0.4294698 4.1393944 0.0000000 0.0000000 -0.0000000 3.5078507 29 P 3.4160226 -1.2259307 0.0000000 -0.8234469 2.7598837 0.0000000 0.0000000 -0.0000000 3.5078507 30 P 3.8113249 0.5952190 0.0000000 0.9977028 2.3645813 0.0000000 0.0000000 -0.0000000 3.5078507 31 Sc 3.6638418 0.1816015 0.0000000 -0.1816015 3.6638418 0.0000000 0.0000000 -0.0000000 4.3572709 32 Sc 3.6638418 0.1816015 0.0000000 -0.1816015 3.6638418 0.0000000 0.0000000 -0.0000000 4.3572709 33 Sc 3.6638418 0.1816015 0.0000000 -0.1816015 3.6638418 0.0000000 0.0000000 -0.0000000 4.3572709 34 Sc 3.6638418 0.1816015 0.0000000 -0.1816015 3.6638418 0.0000000 0.0000000 -0.0000000 4.3572709----------------------------------------------------------------------------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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 13, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 21, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 61, 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]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000014 (yyy) -0.00000014 (yyy) -0.00000014 (yyy)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000002 (xy) 0.00000002 (xy) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 05:49:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:49:27]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [1 1 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P6_3/m (176)------------------------------ primitive cell ------------------------------Lattice vectors: a 8.366596954746402 0.000000000000000 0.000000000000000 b -4.183298477373201 7.245685506035907 0.000000000000000 c 0.000000000000000 0.000000000000000 7.724802160000000Atomic positions (fractional): 1 H 0.99481710002689 0.16677023367736 0.25000000000000 1.008 2 H 0.17195313365047 0.00518289997311 0.25000000000000 1.008 3 H 0.00518289997311 0.83322976632264 0.75000000000000 1.008 4 H 0.16677023367736 0.17195313365047 0.75000000000000 1.008 5 H 0.83322976632264 0.82804686634953 0.25000000000000 1.008 6 H 0.82804686634953 0.99481710002689 0.75000000000000 1.008 7 O 0.84839343056507 0.56026504141660 0.58447547824739 15.999 8 O 0.56026504141660 0.71187161085152 0.08447547824739 15.999 9 O 0.28812838914848 0.84839343056507 0.08447547824739 15.999 10 O 0.71187161085152 0.15160656943493 0.58447547824739 15.999 11 O 0.50153841453014 0.85920634307286 0.75000000000000 15.999 12 O 0.49846158546986 0.14079365692714 0.25000000000000 15.999 13 O 0.85920634307286 0.35766792854273 0.25000000000000 15.999 14 O 0.64233207145727 0.50153841453014 0.25000000000000 15.999 15 O 0.35766792854273 0.49846158546986 0.75000000000000 15.999 16 O 0.14079365692714 0.64233207145727 0.75000000000000 15.999 17 O 0.84839343056507 0.56026504141660 0.91552452175261 15.999 18 O 0.56026504141660 0.71187161085152 0.41552452175261 15.999 19 O 0.28812838914848 0.84839343056507 0.41552452175261 15.999 20 O 0.71187161085152 0.15160656943493 0.91552452175261 15.999 21 O 0.43973495858341 0.28812838914848 0.91552452175261 15.999 22 O 0.15160656943493 0.43973495858341 0.41552452175261 15.999 23 O 0.15160656943493 0.43973495858341 0.08447547824739 15.999 24 O 0.43973495858341 0.28812838914848 0.58447547824739 15.999 25 P 0.04259489362079 0.35428394629262 0.25000000000000 30.974 26 P 0.35428394629262 0.31168905267183 0.75000000000000 30.974 27 P 0.68831094732817 0.04259489362079 0.75000000000000 30.974 28 P 0.31168905267183 0.95740510637921 0.25000000000000 30.974 29 P 0.64571605370739 0.68831094732817 0.25000000000000 30.974 30 P 0.95740510637921 0.64571605370739 0.75000000000000 30.974 31 Sc 0.33333333333333 0.66666666666667 0.54628808845310 44.956 32 Sc 0.66666666666667 0.33333333333333 0.04628808845310 44.956 33 Sc 0.66666666666667 0.33333333333333 0.45371191154690 44.956 34 Sc 0.33333333333333 0.66666666666667 0.95371191154690 44.956-------------------------------- supercell ---------------------------------Lattice vectors: a 8.366596954746402 0.000000000000000 0.000000000000000 b -4.183298477373201 7.245685506035907 0.000000000000000 c 0.000000000000000 0.000000000000000 15.449604320000001Atomic positions (fractional): 1 H 0.99481710002689 0.16677023367736 0.12500000000000 1.008 > 1 2 H 0.99481710002689 0.16677023367736 0.62500000000000 1.008 > 1 3 H 0.17195313365047 0.00518289997311 0.12500000000000 1.008 > 3 4 H 0.17195313365047 0.00518289997311 0.62500000000000 1.008 > 3 5 H 0.00518289997311 0.83322976632264 0.37500000000000 1.008 > 5 6 H 0.00518289997311 0.83322976632264 0.87500000000000 1.008 > 5 7 H 0.16677023367736 0.17195313365047 0.37500000000000 1.008 > 7 8 H 0.16677023367736 0.17195313365047 0.87500000000000 1.008 > 7 9 H 0.83322976632264 0.82804686634953 0.12500000000000 1.008 > 9 10 H 0.83322976632264 0.82804686634953 0.62500000000000 1.008 > 9 11 H 0.82804686634953 0.99481710002689 0.37500000000000 1.008 > 11 12 H 0.82804686634953 0.99481710002689 0.87500000000000 1.008 > 11 13 O 0.84839343056507 0.56026504141660 0.29223773912369 15.999 > 13 14 O 0.84839343056507 0.56026504141660 0.79223773912369 15.999 > 13 15 O 0.56026504141660 0.71187161085152 0.04223773912369 15.999 > 15 16 O 0.56026504141660 0.71187161085152 0.54223773912369 15.999 > 15 17 O 0.28812838914848 0.84839343056507 0.04223773912369 15.999 > 17 18 O 0.28812838914848 0.84839343056507 0.54223773912369 15.999 > 17 19 O 0.71187161085152 0.15160656943493 0.29223773912369 15.999 > 19 20 O 0.71187161085152 0.15160656943493 0.79223773912369 15.999 > 19 21 O 0.50153841453014 0.85920634307286 0.37500000000000 15.999 > 21 22 O 0.50153841453014 0.85920634307286 0.87500000000000 15.999 > 21 23 O 0.49846158546986 0.14079365692714 0.12500000000000 15.999 > 23 24 O 0.49846158546986 0.14079365692714 0.62500000000000 15.999 > 23 25 O 0.85920634307286 0.35766792854273 0.12500000000000 15.999 > 25 26 O 0.85920634307286 0.35766792854273 0.62500000000000 15.999 > 25 27 O 0.64233207145727 0.50153841453014 0.12500000000000 15.999 > 27 28 O 0.64233207145727 0.50153841453014 0.62500000000000 15.999 > 27 29 O 0.35766792854273 0.49846158546986 0.37500000000000 15.999 > 29 30 O 0.35766792854273 0.49846158546986 0.87500000000000 15.999 > 29 31 O 0.14079365692714 0.64233207145727 0.37500000000000 15.999 > 31 32 O 0.14079365692714 0.64233207145727 0.87500000000000 15.999 > 31 33 O 0.84839343056507 0.56026504141660 0.45776226087631 15.999 > 33 34 O 0.84839343056507 0.56026504141660 0.95776226087631 15.999 > 33 35 O 0.56026504141660 0.71187161085152 0.20776226087631 15.999 > 35 36 O 0.56026504141660 0.71187161085152 0.70776226087631 15.999 > 35 37 O 0.28812838914848 0.84839343056507 0.20776226087631 15.999 > 37 38 O 0.28812838914848 0.84839343056507 0.70776226087631 15.999 > 37 39 O 0.71187161085152 0.15160656943493 0.45776226087631 15.999 > 39 40 O 0.71187161085152 0.15160656943493 0.95776226087631 15.999 > 39 41 O 0.43973495858341 0.28812838914848 0.45776226087631 15.999 > 41 42 O 0.43973495858341 0.28812838914848 0.95776226087631 15.999 > 41 43 O 0.15160656943493 0.43973495858341 0.20776226087631 15.999 > 43 44 O 0.15160656943493 0.43973495858341 0.70776226087631 15.999 > 43 45 O 0.15160656943493 0.43973495858341 0.04223773912369 15.999 > 45 46 O 0.15160656943493 0.43973495858341 0.54223773912369 15.999 > 45 47 O 0.43973495858341 0.28812838914848 0.29223773912369 15.999 > 47 48 O 0.43973495858341 0.28812838914848 0.79223773912369 15.999 > 47 49 P 0.04259489362079 0.35428394629262 0.12500000000000 30.974 > 49 50 P 0.04259489362079 0.35428394629262 0.62500000000000 30.974 > 49 51 P 0.35428394629262 0.31168905267183 0.37500000000000 30.974 > 51 52 P 0.35428394629262 0.31168905267183 0.87500000000000 30.974 > 51 53 P 0.68831094732817 0.04259489362079 0.37500000000000 30.974 > 53 54 P 0.68831094732817 0.04259489362079 0.87500000000000 30.974 > 53 55 P 0.31168905267183 0.95740510637921 0.12500000000000 30.974 > 55 56 P 0.31168905267183 0.95740510637921 0.62500000000000 30.974 > 55 57 P 0.64571605370739 0.68831094732817 0.12500000000000 30.974 > 57 58 P 0.64571605370739 0.68831094732817 0.62500000000000 30.974 > 57 59 P 0.95740510637921 0.64571605370739 0.37500000000000 30.974 > 59 60 P 0.95740510637921 0.64571605370739 0.87500000000000 30.974 > 59 61 Sc 0.33333333333333 0.66666666666667 0.27314404422655 44.956 > 61 62 Sc 0.33333333333333 0.66666666666667 0.77314404422655 44.956 > 61 63 Sc 0.66666666666667 0.33333333333333 0.02314404422655 44.956 > 63 64 Sc 0.66666666666667 0.33333333333333 0.52314404422655 44.956 > 63 65 Sc 0.66666666666667 0.33333333333333 0.22685595577345 44.956 > 65 66 Sc 0.66666666666667 0.33333333333333 0.72685595577345 44.956 > 65 67 Sc 0.33333333333333 0.66666666666667 0.47685595577345 44.956 > 67 68 Sc 0.33333333333333 0.66666666666667 0.97685595577345 44.956 > 67----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 2.7394634 -0.0000008 0.0000000 0.0000008 2.7394634 0.0000000 0.0000000 0.0000000 2.9020073-------------------------- Born effective charges -------------------------- 1 H -0.2490128 0.0307868 0.0000000 -0.0147994 -0.2907736 0.0000000 0.0000000 -0.0000000 -0.2105812 2 H -0.2872561 0.0368792 0.0000000 -0.0087070 -0.2525302 0.0000000 0.0000000 -0.0000000 -0.2105812 3 H -0.2490128 0.0307868 0.0000000 -0.0147994 -0.2907736 0.0000000 0.0000000 -0.0000000 -0.2105812 4 H -0.2734106 0.0007133 0.0000000 -0.0448729 -0.2663757 0.0000000 0.0000000 -0.0000000 -0.2105812 5 H -0.2734106 0.0007133 0.0000000 -0.0448729 -0.2663757 0.0000000 0.0000000 -0.0000000 -0.2105812 6 H -0.2872561 0.0368792 0.0000000 -0.0087070 -0.2525302 0.0000000 0.0000000 -0.0000000 -0.2105812 7 O -1.3506749 -0.6970402 -0.6789379 -0.5542373 -1.8355986 -0.8993269 -0.5519509 -1.0176661 -2.1616273 8 O -2.2561867 0.0314398 -1.1183089 0.1742427 -0.9300868 0.1383140 -1.1573002 -0.0308296 -2.1616273 9 O -1.1725487 0.4513960 0.4393710 0.5941989 -2.0137249 -1.0376409 0.6053493 -0.9868366 -2.1616273 10 O -1.1725487 0.4513960 -0.4393710 0.5941989 -2.0137249 1.0376409 -0.6053493 0.9868366 -2.1616273 11 O -1.2282615 -0.6562110 0.0000000 -1.0565791 -2.9204337 0.0000000 0.0000000 -0.0000000 -1.8788620 12 O -1.2282615 -0.6562110 0.0000000 -1.0565791 -2.9204337 0.0000000 0.0000000 -0.0000000 -1.8788620 13 O -3.2390505 -0.1043506 0.0000000 -0.5047186 -0.9096447 0.0000000 0.0000000 -0.0000000 -1.8788620 14 O -1.7557308 1.3611136 0.0000000 0.9607456 -2.3929644 0.0000000 0.0000000 -0.0000000 -1.8788620 15 O -1.7557308 1.3611136 0.0000000 0.9607456 -2.3929644 0.0000000 0.0000000 -0.0000000 -1.8788620 16 O -3.2390505 -0.1043506 0.0000000 -0.5047186 -0.9096447 0.0000000 0.0000000 -0.0000000 -1.8788620 17 O -1.3506749 -0.6970402 0.6789379 -0.5542373 -1.8355986 0.8993269 0.5519509 1.0176661 -2.1616273 18 O -2.2561867 0.0314398 1.1183089 0.1742427 -0.9300868 -0.1383140 1.1573002 0.0308296 -2.1616273 19 O -1.1725487 0.4513960 -0.4393710 0.5941989 -2.0137249 1.0376409 -0.6053493 0.9868366 -2.1616273 20 O -1.1725487 0.4513960 0.4393710 0.5941989 -2.0137249 -1.0376409 0.6053493 -0.9868366 -2.1616273 21 O -2.2561867 0.0314398 -1.1183089 0.1742427 -0.9300868 0.1383140 -1.1573002 -0.0308296 -2.1616273 22 O -1.3506749 -0.6970402 -0.6789379 -0.5542373 -1.8355986 -0.8993269 -0.5519509 -1.0176661 -2.1616273 23 O -1.3506749 -0.6970402 0.6789379 -0.5542373 -1.8355986 0.8993269 0.5519509 1.0176661 -2.1616273 24 O -2.2561867 0.0314398 1.1183089 0.1742427 -0.9300868 -0.1383140 1.1573002 0.0308296 -2.1616273 25 P 3.8113249 0.5952190 0.0000000 0.9977028 2.3645813 0.0000000 0.0000000 -0.0000000 3.5078507 26 P 3.4160226 -1.2259307 0.0000000 -0.8234469 2.7598837 0.0000000 0.0000000 -0.0000000 3.5078507 27 P 2.0365119 0.0269860 0.0000000 0.4294698 4.1393944 0.0000000 0.0000000 -0.0000000 3.5078507 28 P 2.0365119 0.0269860 0.0000000 0.4294698 4.1393944 0.0000000 0.0000000 -0.0000000 3.5078507 29 P 3.4160226 -1.2259307 0.0000000 -0.8234469 2.7598837 0.0000000 0.0000000 -0.0000000 3.5078507 30 P 3.8113249 0.5952190 0.0000000 0.9977028 2.3645813 0.0000000 0.0000000 -0.0000000 3.5078507 31 Sc 3.6638418 0.1816015 0.0000000 -0.1816015 3.6638418 0.0000000 0.0000000 -0.0000000 4.3572709 32 Sc 3.6638418 0.1816015 0.0000000 -0.1816015 3.6638418 0.0000000 0.0000000 -0.0000000 4.3572709 33 Sc 3.6638418 0.1816015 0.0000000 -0.1816015 3.6638418 0.0000000 0.0000000 -0.0000000 4.3572709 34 Sc 3.6638418 0.1816015 0.0000000 -0.1816015 3.6638418 0.0000000 0.0000000 -0.0000000 4.3572709----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000014 (yyy) -0.00000014 (yyy) -0.00000014 (yyy)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 ... [ 7 7 6 ]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: 0.53, Number of G-points: 303, Lambda: 0.09Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/36) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36Calculating 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 2.246 ( 0.000 0.000 0.000) 0.000 2.246 ( 0.000 0.000 0.000) 0.000 2.261 ( 0.000 0.000 0.000) 0.000 2.261 ( 0.000 0.000 0.000) 0.000 2.329 ( 0.000 0.000 0.000) 0.000 3.018 ( 0.000 0.000 0.000) 0.000 3.313 ( 0.000 0.000 0.000) 0.000 3.393 ( 0.000 0.000 0.000) 0.000 3.393 ( 0.000 0.000 0.000) 0.000 3.579 ( 0.000 0.000 0.000) 0.000 3.579 ( 0.000 0.000 0.000) 0.000 4.096 ( 0.000 0.000 0.000) 0.000 4.096 ( 0.000 0.000 0.000) 0.000 4.263 ( 0.000 0.000 0.000) 0.000 5.070 ( 0.000 0.000 0.000) 0.000 5.277 ( 0.000 0.000 0.000) 0.000 5.553 ( 0.000 0.000 0.000) 0.000 5.574 ( 0.000 0.000 0.000) 0.000 5.574 ( 0.000 0.000 0.000) 0.000 6.046 ( 0.000 0.000 0.000) 0.000 6.046 ( 0.000 0.000 0.000) 0.000 6.262 ( 0.000 0.000 0.000) 0.000 6.262 ( 0.000 0.000 0.000) 0.000 6.341 ( 0.000 0.000 0.000) 0.000 6.341 ( 0.000 0.000 0.000) 0.000 6.431 ( 0.000 0.000 0.000) 0.000 6.431 ( 0.000 0.000 0.000) 0.000 6.486 ( 0.000 0.000 0.000) 0.000 6.543 ( 0.000 0.000 0.000) 0.000 6.615 ( 0.000 0.000 0.000) 0.000 6.615 ( 0.000 0.000 0.000) 0.000 7.052 ( 0.000 0.000 0.000) 0.000 8.680 ( 0.000 0.000 0.000) 0.000 10.299 ( 0.000 0.000 0.000) 0.000 10.299 ( 0.000 0.000 0.000) 0.000 10.300 ( 0.000 0.000 0.000) 0.000 10.300 ( 0.000 0.000 0.000) 0.000 10.552 ( 0.000 0.000 0.000) 0.000 10.729 ( 0.000 0.000 0.000) 0.000 10.729 ( 0.000 0.000 0.000) 0.000 11.148 ( 0.000 0.000 0.000) 0.000 11.311 ( 0.000 0.000 0.000) 0.000 11.311 ( 0.000 0.000 0.000) 0.000 11.374 ( 0.000 0.000 0.000) 0.000 12.226 ( 0.000 0.000 0.000) 0.000 12.926 ( 0.000 0.000 0.000) 0.000 12.926 ( 0.000 0.000 0.000) 0.000 12.929 ( 0.000 0.000 0.000) 0.000 12.929 ( 0.000 0.000 0.000) 0.000 13.062 ( 0.000 0.000 0.000) 0.000 13.840 ( 0.000 0.000 0.000) 0.000 14.502 ( 0.000 0.000 0.000) 0.000 14.502 ( 0.000 0.000 0.000) 0.000 14.990 ( 0.000 0.000 0.000) 0.000 15.098 ( 0.000 0.000 0.000) 0.000 15.098 ( 0.000 0.000 0.000) 0.000 15.127 ( 0.000 0.000 0.000) 0.000 15.493 ( 0.000 0.000 0.000) 0.000 15.493 ( 0.000 0.000 0.000) 0.000 15.899 ( 0.000 0.000 0.000) 0.000 15.899 ( 0.000 0.000 0.000) 0.000 16.056 ( 0.000 0.000 0.000) 0.000 16.107 ( 0.000 0.000 0.000) 0.000 28.503 ( 0.000 0.000 0.000) 0.000 28.503 ( 0.000 0.000 0.000) 0.000 28.674 ( 0.000 0.000 0.000) 0.000 28.674 ( 0.000 0.000 0.000) 0.000 28.744 ( 0.000 0.000 0.000) 0.000 28.900 ( 0.000 0.000 0.000) 0.000 29.039 ( 0.000 0.000 0.000) 0.000 29.039 ( 0.000 0.000 0.000) 0.000 29.047 ( 0.000 0.000 0.000) 0.000 29.047 ( 0.000 0.000 0.000) 0.000 29.134 ( 0.000 0.000 0.000) 0.000 29.262 ( 0.000 0.000 0.000) 0.000 29.262 ( 0.000 0.000 0.000) 0.000 29.316 ( 0.000 0.000 0.000) 0.000 29.322 ( 0.000 0.000 0.000) 0.000 29.322 ( 0.000 0.000 0.000) 0.000 30.486 ( 0.000 0.000 0.000) 0.000 30.718 ( 0.000 0.000 0.000) 0.000 31.050 ( 0.000 0.000 0.000) 0.000 31.050 ( 0.000 0.000 0.000) 0.000 31.140 ( 0.000 0.000 0.000) 0.000 31.140 ( 0.000 0.000 0.000) 0.000 31.704 ( 0.000 0.000 0.000) 0.000 31.879 ( 0.000 0.000 0.000) 0.000 31.879 ( 0.000 0.000 0.000) 0.000 31.902 ( 0.000 0.000 0.000) 0.000 31.902 ( 0.000 0.000 0.000) 0.000 33.563 ( 0.000 0.000 0.000) 0.000 34.610 ( 0.000 0.000 0.000) 0.000 35.046 ( 0.000 0.000 0.000) 0.000 72.108 ( 0.000 0.000 0.000) 0.000 72.235 ( 0.000 0.000 0.000) 0.000 72.317 ( 0.000 0.000 0.000) 0.000 72.317 ( 0.000 0.000 0.000) 0.000 72.334 ( 0.000 0.000 0.000) 0.000 72.334 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/36) =======================q-point: ( 0.14 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.312 ( 15.064 13.089 0.000) 19.956 0.529 ( 22.276 12.860 0.000) 25.722 0.901 ( 38.805 20.620 0.000) 43.943 2.155 ( -3.707 -3.754 0.000) 5.276 2.175 ( -2.731 -0.494 0.000) 2.775 2.278 ( -2.607 0.474 0.000) 2.649 2.416 ( 10.304 1.715 0.000) 10.445 2.455 ( 9.280 8.140 0.000) 12.344 3.099 ( 1.463 0.980 0.000) 1.761 3.176 ( -4.719 -2.550 0.000) 5.364 3.406 ( 1.136 0.781 0.000) 1.378 3.448 ( 5.140 2.838 0.000) 5.871 3.510 ( -5.774 -3.729 0.000) 6.873 3.648 ( 3.697 2.346 0.000) 4.379 4.076 ( -1.756 -1.004 0.000) 2.023 4.131 ( 2.544 1.470 0.000) 2.938 4.373 ( 8.795 5.097 0.000) 10.165 5.032 ( -2.910 -1.636 0.000) 3.339 5.276 ( 0.035 0.014 0.000) 0.038 5.517 ( -6.791 0.516 0.000) 6.810 5.525 ( -2.561 -6.528 0.000) 7.012 5.567 ( 1.055 0.615 0.000) 1.221 5.969 ( -6.444 -2.535 0.000) 6.925 6.183 ( -9.227 -6.290 0.000) 11.167 6.192 ( -6.367 -2.449 0.000) 6.822 6.241 ( -1.151 -3.355 0.000) 3.546 6.269 ( -12.531 -4.140 0.000) 13.197 6.293 ( 0.762 1.279 0.000) 1.488 6.323 ( -0.557 -2.775 0.000) 2.830 6.427 ( -0.612 -0.038 0.000) 0.613 6.493 ( -1.108 -0.515 0.000) 1.222 6.650 ( 3.466 1.850 0.000) 3.929 6.691 ( 8.728 5.039 0.000) 10.078 6.925 ( 17.052 9.810 0.000) 19.672 7.154 ( 6.599 3.814 0.000) 7.622 8.576 ( -8.583 -4.956 0.000) 9.911 10.204 ( -4.327 -1.838 0.000) 4.701 10.228 ( -1.514 -1.888 0.000) 2.421 10.377 ( 1.320 3.077 0.000) 3.348 10.403 ( 5.537 1.143 0.000) 5.654 10.555 ( 0.616 0.448 0.000) 0.762 10.749 ( 1.643 0.901 0.000) 1.874 11.159 ( 1.010 0.612 0.000) 1.182 11.314 ( -5.001 -2.887 0.000) 5.775 11.325 ( 0.544 1.938 0.000) 2.013 11.387 ( 6.878 2.227 0.000) 7.229 12.151 ( -6.454 -3.463 0.000) 7.324 12.251 ( -1.272 -1.009 0.000) 1.623 12.811 ( -6.149 -1.047 0.000) 6.237 12.856 ( -2.983 -7.743 0.000) 8.298 12.917 ( -1.711 0.621 0.000) 1.820 13.191 ( -4.314 9.290 0.000) 10.243 13.268 ( 10.874 -3.393 0.000) 11.391 13.864 ( 1.451 0.848 0.000) 1.680 14.483 ( -1.333 -0.760 0.000) 1.535 14.515 ( 1.099 0.621 0.000) 1.262 14.875 ( -6.696 -3.840 0.000) 7.719 15.103 ( 0.516 0.073 0.000) 0.522 15.162 ( 2.615 1.950 0.000) 3.262 15.196 ( 5.272 2.806 0.000) 5.972 15.516 ( 1.902 1.115 0.000) 2.205 15.827 ( -4.855 -2.495 0.000) 5.459 15.890 ( -0.364 -1.029 0.000) 1.092 16.023 ( -4.409 -2.037 0.000) 4.857 16.112 ( 3.277 2.089 0.000) 3.886 16.234 ( 3.760 1.924 0.000) 4.224 28.496 ( -0.477 -0.247 0.000) 0.537 28.516 ( 1.230 0.555 0.000) 1.349 28.689 ( 1.038 0.762 0.000) 1.288 28.711 ( -2.460 -1.373 0.000) 2.818 28.840 ( -0.520 -0.191 0.000) 0.554 28.894 ( -0.071 -0.550 0.000) 0.554 29.024 ( -0.864 -0.450 0.000) 0.974 29.031 ( -0.310 -0.268 0.000) 0.410 29.056 ( 0.282 0.292 0.000) 0.406 29.066 ( 1.277 0.644 0.000) 1.430 29.139 ( 0.377 0.221 0.000) 0.437 29.258 ( 0.130 -0.250 0.000) 0.281 29.304 ( 3.334 2.152 0.000) 3.969 29.311 ( -0.355 -0.205 0.000) 0.410 29.373 ( 3.607 2.472 0.000) 4.373 30.026 ( -4.500 -2.538 0.000) 5.166 30.474 ( -0.934 -0.549 0.000) 1.083 30.698 ( -1.691 -0.992 0.000) 1.960 31.076 ( 1.620 1.311 0.000) 2.084 31.162 ( 3.360 -0.884 0.000) 3.475 31.167 ( 1.007 3.048 0.000) 3.211 31.644 ( -4.852 -2.807 0.000) 5.606 31.818 ( -3.599 -2.218 0.000) 4.227 31.840 ( -2.076 -0.995 0.000) 2.302 31.933 ( 1.405 0.407 0.000) 1.463 31.942 ( 1.845 1.406 0.000) 2.320 33.591 ( 6.267 3.591 0.000) 7.223 33.621 ( 4.837 2.793 0.000) 5.586 34.562 ( -4.078 -2.354 0.000) 4.708 34.995 ( -4.399 -2.539 0.000) 5.079 72.108 ( -0.008 -0.005 0.000) 0.010 72.235 ( 0.053 0.031 0.000) 0.061 72.316 ( -0.086 -0.135 0.000) 0.160 72.320 ( 0.130 0.188 0.000) 0.228 72.336 ( 0.170 0.069 0.000) 0.184 72.423 ( -0.204 -0.117 0.000) 0.235======================= Grid point 2 (3/36) =======================q-point: ( 0.29 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.744 ( 15.291 18.128 0.000) 23.716 0.990 ( 17.687 10.188 0.000) 20.411 1.697 ( 34.452 12.202 0.000) 36.549 2.004 ( -8.507 -4.105 0.000) 9.446 2.133 ( 0.208 -3.678 0.000) 3.683 2.296 ( 0.347 5.340 0.000) 5.351 2.613 ( 10.542 0.431 0.000) 10.551 2.679 ( 6.447 7.134 0.000) 9.615 2.920 ( -9.966 -2.120 0.000) 10.189 3.244 ( -1.696 4.222 0.000) 4.550 3.319 ( -7.441 -10.830 0.000) 13.140 3.443 ( 1.597 1.638 0.000) 2.288 3.633 ( 11.274 5.519 0.000) 12.552 3.751 ( 5.783 3.539 0.000) 6.780 4.021 ( -3.096 -1.168 0.000) 3.309 4.176 ( 0.647 0.175 0.000) 0.670 4.611 ( 10.881 6.452 0.000) 12.650 4.974 ( -1.584 -0.276 0.000) 1.608 5.285 ( 0.971 0.435 0.000) 1.064 5.342 ( -9.479 -3.761 0.000) 10.198 5.389 ( -5.425 -6.894 0.000) 8.773 5.587 ( 0.274 0.319 0.000) 0.421 5.890 ( -1.617 0.947 0.000) 1.874 5.935 ( -10.978 -7.910 0.000) 13.531 6.044 ( -7.841 -2.399 0.000) 8.200 6.064 ( -5.941 -3.516 0.000) 6.904 6.191 ( -1.894 -0.962 0.000) 2.125 6.291 ( -0.739 -1.318 0.000) 1.511 6.315 ( 1.016 -0.374 0.000) 1.083 6.405 ( -1.588 -0.563 0.000) 1.685 6.455 ( -2.438 -0.715 0.000) 2.541 6.773 ( 6.674 3.427 0.000) 7.502 6.881 ( 7.599 4.229 0.000) 8.697 7.279 ( 3.666 2.181 0.000) 4.266 7.286 ( 14.193 8.061 0.000) 16.323 8.329 ( -12.142 -7.050 0.000) 14.040 10.124 ( -3.113 -1.342 0.000) 3.390 10.215 ( 1.539 -0.826 0.000) 1.747 10.389 ( -3.048 2.353 0.000) 3.851 10.485 ( 3.687 -1.425 0.000) 3.952 10.614 ( 4.539 3.306 0.000) 5.616 10.791 ( 1.822 0.907 0.000) 2.035 11.163 ( -7.783 -4.480 0.000) 8.980 11.195 ( 1.907 1.467 0.000) 2.407 11.370 ( 1.922 3.059 0.000) 3.613 11.548 ( 8.304 1.547 0.000) 8.447 11.969 ( -8.974 -4.465 0.000) 10.023 12.198 ( -3.348 -1.817 0.000) 3.810 12.700 ( -4.777 -2.768 0.000) 5.521 12.752 ( -0.840 -4.669 0.000) 4.744 12.899 ( -0.227 0.178 0.000) 0.288 13.128 ( -7.960 4.776 0.000) 9.283 13.484 ( 11.866 1.606 0.000) 11.974 13.876 ( -0.940 -0.282 0.000) 0.982 14.458 ( -0.604 -0.305 0.000) 0.676 14.542 ( 0.937 0.429 0.000) 1.031 14.731 ( -5.525 -3.049 0.000) 6.310 15.114 ( 0.692 -0.037 0.000) 0.693 15.232 ( 2.510 2.190 0.000) 3.331 15.297 ( 3.776 1.805 0.000) 4.186 15.569 ( 2.373 1.539 0.000) 2.828 15.723 ( -3.985 -2.369 0.000) 4.636 15.871 ( -0.192 -1.700 0.000) 1.711 15.939 ( -3.554 -0.876 0.000) 3.661 16.182 ( 2.170 2.158 0.000) 3.060 16.300 ( 2.349 0.617 0.000) 2.429 28.490 ( 0.249 -0.202 0.000) 0.320 28.552 ( 1.953 0.966 0.000) 2.179 28.651 ( -2.790 -1.182 0.000) 3.030 28.717 ( 0.973 1.250 0.000) 1.584 28.814 ( -1.220 -1.630 0.000) 2.036 28.891 ( 0.264 -0.668 0.000) 0.718 29.007 ( -0.606 -0.311 0.000) 0.681 29.025 ( -0.144 -0.200 0.000) 0.246 29.061 ( 0.021 0.215 0.000) 0.216 29.097 ( 1.439 0.648 0.000) 1.578 29.148 ( 0.308 0.237 0.000) 0.389 29.262 ( 0.379 -0.055 0.000) 0.383 29.301 ( -0.500 -0.290 0.000) 0.578 29.400 ( 4.648 2.303 0.000) 5.187 29.468 ( 3.353 3.732 0.000) 5.017 29.905 ( -5.657 -3.104 0.000) 6.452 30.451 ( -0.890 -0.506 0.000) 1.024 30.649 ( -2.319 -1.551 0.000) 2.789 31.111 ( 1.083 1.187 0.000) 1.607 31.212 ( 1.650 1.054 0.000) 1.958 31.241 ( 4.228 2.026 0.000) 4.689 31.513 ( -5.837 -3.496 0.000) 6.804 31.734 ( -3.307 -2.090 0.000) 3.912 31.800 ( -1.552 -0.579 0.000) 1.656 31.954 ( 0.843 -0.002 0.000) 0.843 31.982 ( 1.263 1.082 0.000) 1.663 33.765 ( 7.332 4.233 0.000) 8.466 33.774 ( 9.086 5.134 0.000) 10.436 34.436 ( -6.656 -3.843 0.000) 7.686 34.859 ( -7.121 -4.099 0.000) 8.217 72.108 ( -0.007 -0.003 0.000) 0.007 72.237 ( 0.066 0.038 0.000) 0.077 72.313 ( -0.070 -0.127 0.000) 0.145 72.325 ( 0.167 0.293 0.000) 0.337 72.340 ( 0.193 -0.006 0.000) 0.193 72.417 ( -0.283 -0.157 0.000) 0.324======================= Grid point 3 (4/36) =======================q-point: ( 0.43 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.097 ( 6.800 9.903 0.000) 12.013 1.303 ( 8.671 4.928 0.000) 9.974 1.832 ( -5.756 -2.882 0.000) 6.437 2.110 ( 0.152 -1.576 0.000) 1.583 2.261 ( 21.748 -1.024 0.000) 21.772 2.351 ( 0.636 2.607 0.000) 2.684 2.747 ( 3.925 0.201 0.000) 3.930 2.801 ( 2.428 2.351 0.000) 3.380 2.812 ( -6.094 13.018 0.000) 14.374 3.021 ( -11.992 -10.929 0.000) 16.225 3.217 ( -0.878 -3.553 0.000) 3.659 3.482 ( 0.798 1.169 0.000) 1.416 3.873 ( 8.513 0.589 0.000) 8.533 3.876 ( 3.582 2.062 0.000) 4.133 3.986 ( 0.202 5.492 0.000) 5.495 4.127 ( -4.508 -4.147 0.000) 6.125 4.818 ( 5.905 3.213 0.000) 6.723 4.995 ( 1.891 2.806 0.000) 3.383 5.189 ( -5.282 0.682 0.000) 5.326 5.226 ( -3.572 -8.092 0.000) 8.845 5.319 ( 1.755 0.753 0.000) 1.910 5.563 ( -2.369 -1.020 0.000) 2.579 5.736 ( -4.166 -2.797 0.000) 5.018 5.892 ( -1.076 2.627 0.000) 2.839 5.939 ( -2.625 -4.289 0.000) 5.028 5.948 ( -2.012 -0.800 0.000) 2.165 6.167 ( -0.666 0.309 0.000) 0.734 6.276 ( -0.146 -0.293 0.000) 0.327 6.328 ( 0.954 -0.565 0.000) 1.109 6.373 ( -1.061 -0.414 0.000) 1.139 6.408 ( -1.878 -0.199 0.000) 1.888 6.894 ( 3.298 1.709 0.000) 3.715 7.014 ( 3.604 1.887 0.000) 4.068 7.320 ( 0.347 0.299 0.000) 0.458 7.550 ( 8.051 4.608 0.000) 9.277 8.076 ( -8.253 -4.842 0.000) 9.569 10.077 ( -1.123 -0.511 0.000) 1.234 10.257 ( 3.471 -0.343 0.000) 3.488 10.337 ( -4.161 0.937 0.000) 4.265 10.511 ( 0.989 -0.696 0.000) 1.209 10.746 ( 5.654 3.356 0.000) 6.575 10.820 ( 0.720 0.337 0.000) 0.795 10.988 ( -6.684 -3.813 0.000) 7.695 11.238 ( 0.995 1.047 0.000) 1.444 11.453 ( 3.585 3.052 0.000) 4.708 11.632 ( 0.162 -2.719 0.000) 2.724 11.827 ( -2.309 -0.575 0.000) 2.380 12.117 ( -3.193 -1.086 0.000) 3.373 12.640 ( -0.032 -1.317 0.000) 1.317 12.704 ( -1.207 -1.715 0.000) 2.097 12.923 ( 2.504 -0.131 0.000) 2.508 13.039 ( -5.827 2.408 0.000) 6.305 13.678 ( 8.484 1.946 0.000) 8.705 13.819 ( -4.598 -1.477 0.000) 4.830 14.462 ( 0.686 0.460 0.000) 0.826 14.538 ( -1.062 -0.794 0.000) 1.326 14.650 ( -1.474 -0.690 0.000) 1.628 15.123 ( 0.318 -0.039 0.000) 0.320 15.278 ( 0.906 0.901 0.000) 1.278 15.355 ( 1.405 0.611 0.000) 1.532 15.616 ( 1.319 1.291 0.000) 1.846 15.655 ( -1.723 -1.528 0.000) 2.303 15.856 ( 0.192 -1.146 0.000) 1.162 15.890 ( -1.630 0.102 0.000) 1.633 16.224 ( 0.727 1.063 0.000) 1.287 16.328 ( 0.747 -0.099 0.000) 0.754 28.499 ( 0.688 -0.040 0.000) 0.689 28.591 ( 1.157 0.562 0.000) 1.287 28.602 ( -1.589 -0.349 0.000) 1.627 28.743 ( 0.347 1.395 0.000) 1.437 28.778 ( -0.588 -1.953 0.000) 2.040 28.887 ( -0.015 -0.359 0.000) 0.359 28.998 ( -0.199 -0.102 0.000) 0.224 29.022 ( -0.044 -0.076 0.000) 0.088 29.062 ( -0.022 0.085 0.000) 0.088 29.121 ( 0.663 0.232 0.000) 0.702 29.153 ( 0.095 0.149 0.000) 0.177 29.267 ( 0.186 -0.008 0.000) 0.186 29.292 ( -0.260 -0.153 0.000) 0.301 29.480 ( 2.312 0.683 0.000) 2.410 29.547 ( 1.595 2.661 0.000) 3.102 29.798 ( -3.005 -1.834 0.000) 3.520 30.439 ( -0.217 -0.069 0.000) 0.228 30.603 ( -1.188 -0.935 0.000) 1.512 31.139 ( 0.766 0.929 0.000) 1.204 31.231 ( 0.258 -0.376 0.000) 0.456 31.321 ( 2.297 2.115 0.000) 3.123 31.405 ( -2.907 -2.312 0.000) 3.714 31.677 ( -1.313 -0.840 0.000) 1.559 31.778 ( -0.578 -0.180 0.000) 0.605 31.963 ( 0.299 -0.049 0.000) 0.302 32.004 ( 0.445 0.406 0.000) 0.603 33.924 ( 5.398 3.116 0.000) 6.233 33.955 ( 5.391 3.026 0.000) 6.182 34.287 ( -5.176 -2.988 0.000) 5.976 34.710 ( -4.608 -2.640 0.000) 5.310 72.108 ( -0.002 -0.000 0.000) 0.002 72.238 ( 0.030 0.017 0.000) 0.034 72.311 ( -0.024 -0.049 0.000) 0.054 72.330 ( 0.075 0.169 0.000) 0.185 72.342 ( 0.091 -0.045 0.000) 0.101 72.412 ( -0.140 -0.075 0.000) 0.159======================= Grid point 8 (5/36) =======================q-point: ( 0.14 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.691 ( 20.595 20.702 0.000) 29.201 0.879 ( 11.264 19.530 0.000) 22.545 1.467 ( 13.012 33.305 0.000) 35.756 2.047 ( -3.516 -7.104 0.000) 7.927 2.154 ( -4.848 -1.753 0.000) 5.155 2.282 ( 6.280 1.242 0.000) 6.402 2.546 ( 0.518 9.100 0.000) 9.114 2.637 ( 7.670 9.186 0.000) 11.967 3.025 ( -1.592 -7.928 0.000) 8.087 3.133 ( -3.311 -5.017 0.000) 6.011 3.434 ( 1.720 2.013 0.000) 2.647 3.476 ( -0.521 2.265 0.000) 2.324 3.565 ( 4.564 9.045 0.000) 10.132 3.673 ( 0.660 0.151 0.000) 0.677 4.057 ( -0.214 -0.929 0.000) 0.953 4.155 ( 0.106 0.417 0.000) 0.430 4.545 ( 6.601 11.210 0.000) 13.009 4.988 ( -0.748 -1.987 0.000) 2.123 5.280 ( 0.204 0.478 0.000) 0.520 5.351 ( -5.619 -9.701 0.000) 11.211 5.517 ( -3.052 -1.380 0.000) 3.350 5.584 ( 0.545 0.790 0.000) 0.959 5.808 ( -3.648 -10.095 0.000) 10.734 6.016 ( -9.487 -10.633 0.000) 14.250 6.064 ( -2.287 -10.836 0.000) 11.075 6.141 ( -1.087 -3.160 0.000) 3.342 6.227 ( -2.164 -2.626 0.000) 3.403 6.287 ( 0.297 1.631 0.000) 1.657 6.325 ( -1.188 -0.078 0.000) 1.190 6.403 ( -0.380 -1.595 0.000) 1.640 6.465 ( -0.850 -2.364 0.000) 2.513 6.735 ( 3.448 6.668 0.000) 7.506 6.833 ( 4.676 8.272 0.000) 9.502 7.197 ( 8.738 15.342 0.000) 17.656 7.252 ( 2.729 4.658 0.000) 5.398 8.403 ( -6.788 -11.719 0.000) 13.543 10.158 ( -0.415 -2.929 0.000) 2.959 10.194 ( -2.286 -0.176 0.000) 2.292 10.385 ( 1.667 -2.141 0.000) 2.713 10.495 ( 0.844 6.825 0.000) 6.877 10.575 ( 1.923 1.436 0.000) 2.400 10.795 ( 1.760 3.289 0.000) 3.730 11.187 ( 1.539 2.275 0.000) 2.747 11.209 ( -4.237 -7.351 0.000) 8.485 11.345 ( 2.552 1.223 0.000) 2.830 11.517 ( 2.478 8.908 0.000) 9.246 12.037 ( -4.073 -8.103 0.000) 9.069 12.194 ( -2.666 -4.287 0.000) 5.048 12.707 ( -2.944 -4.984 0.000) 5.789 12.787 ( -3.950 -1.247 0.000) 4.143 12.943 ( -2.200 0.712 0.000) 2.312 13.092 ( 5.238 -10.229 0.000) 11.492 13.445 ( 2.106 12.045 0.000) 12.228 13.879 ( 0.178 0.063 0.000) 0.188 14.462 ( -0.542 -0.996 0.000) 1.134 14.537 ( 0.715 1.365 0.000) 1.541 14.762 ( -3.687 -6.562 0.000) 7.527 15.116 ( 0.249 1.189 0.000) 1.215 15.217 ( 2.518 2.946 0.000) 3.876 15.269 ( 1.825 3.925 0.000) 4.328 15.554 ( 1.478 2.380 0.000) 2.802 15.757 ( -2.407 -4.403 0.000) 5.018 15.843 ( -2.223 -2.169 0.000) 3.105 15.996 ( -0.337 -1.322 0.000) 1.365 16.164 ( 2.381 2.497 0.000) 3.450 16.274 ( 0.364 1.939 0.000) 1.973 28.491 ( 0.289 0.799 0.000) 0.850 28.565 ( 1.200 2.729 0.000) 2.981 28.663 ( -1.167 -2.927 0.000) 3.151 28.693 ( 0.300 -0.210 0.000) 0.366 28.834 ( -0.943 -0.724 0.000) 1.189 28.867 ( -1.353 -0.941 0.000) 1.648 29.015 ( 0.146 -0.886 0.000) 0.898 29.017 ( -0.859 -0.265 0.000) 0.899 29.074 ( 1.205 0.368 0.000) 1.260 29.079 ( -0.121 1.485 0.000) 1.490 29.145 ( 0.224 0.325 0.000) 0.395 29.263 ( -0.231 0.125 0.000) 0.263 29.304 ( -0.285 -0.492 0.000) 0.568 29.373 ( 2.491 4.637 0.000) 5.264 29.441 ( 3.489 3.624 0.000) 5.031 29.941 ( -3.011 -5.501 0.000) 6.271 30.455 ( -0.687 -1.179 0.000) 1.364 30.658 ( -1.840 -2.941 0.000) 3.469 31.112 ( 1.737 1.799 0.000) 2.501 31.175 ( 0.984 2.396 0.000) 2.590 31.247 ( 2.428 4.455 0.000) 5.074 31.549 ( -3.555 -6.037 0.000) 7.006 31.745 ( -2.531 -4.176 0.000) 4.883 31.826 ( -0.147 -0.730 0.000) 0.745 31.937 ( -0.202 0.253 0.000) 0.324 31.979 ( 1.192 1.731 0.000) 2.102 33.722 ( 4.043 7.004 0.000) 8.087 33.725 ( 5.366 9.453 0.000) 10.870 34.475 ( -3.604 -6.242 0.000) 7.208 34.894 ( -4.320 -7.497 0.000) 8.652 72.108 ( 0.001 -0.001 0.000) 0.001 72.236 ( 0.041 0.071 0.000) 0.082 72.315 ( -0.244 0.030 0.000) 0.246 72.319 ( 0.238 -0.140 0.000) 0.276 72.343 ( 0.225 0.499 0.000) 0.548 72.418 ( -0.219 -0.389 0.000) 0.447======================= Grid point 9 (6/36) =======================q-point: ( 0.29 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.231 ( 9.844 13.202 0.000) 16.468 1.240 ( 10.465 27.253 0.000) 29.193 1.889 ( -5.935 -7.399 0.000) 9.485 1.899 ( 13.717 9.576 0.000) 16.729 2.089 ( -0.884 -1.031 0.000) 1.358 2.395 ( 1.899 4.668 0.000) 5.039 2.643 ( 4.375 1.426 0.000) 4.602 2.804 ( 3.083 5.215 0.000) 6.058 2.931 ( -5.452 -15.628 0.000) 16.552 3.009 ( 2.755 2.872 0.000) 3.980 3.414 ( -13.856 7.537 0.000) 15.773 3.503 ( 1.728 4.737 0.000) 5.043 3.737 ( 9.245 -5.249 0.000) 10.631 3.748 ( 7.182 5.528 0.000) 9.063 4.060 ( -1.510 4.913 0.000) 5.140 4.124 ( -0.941 -5.674 0.000) 5.751 4.763 ( 6.125 7.609 0.000) 9.768 5.018 ( 3.039 5.651 0.000) 6.416 5.179 ( -3.337 -8.181 0.000) 8.835 5.300 ( 1.331 1.290 0.000) 1.854 5.358 ( -12.329 -0.459 0.000) 12.338 5.579 ( -1.342 -2.118 0.000) 2.507 5.718 ( 4.905 -13.385 0.000) 14.255 5.781 ( -6.112 -6.289 0.000) 8.770 5.934 ( -1.929 -7.075 0.000) 7.333 6.064 ( -4.741 0.282 0.000) 4.749 6.169 ( -1.094 -2.678 0.000) 2.893 6.310 ( -1.439 2.134 0.000) 2.574 6.313 ( 0.743 1.273 0.000) 1.475 6.380 ( -0.584 -1.498 0.000) 1.607 6.424 ( -1.093 -2.398 0.000) 2.636 6.871 ( 3.803 5.960 0.000) 7.070 6.988 ( 4.287 6.565 0.000) 7.840 7.307 ( 0.833 -0.052 0.000) 0.835 7.480 ( 8.546 10.818 0.000) 13.786 8.151 ( -8.702 -10.334 0.000) 13.509 10.117 ( -2.734 0.643 0.000) 2.809 10.191 ( 2.527 -1.034 0.000) 2.730 10.363 ( -0.674 -3.984 0.000) 4.041 10.550 ( -1.742 6.558 0.000) 6.786 10.667 ( 6.281 1.959 0.000) 6.579 10.853 ( -0.002 4.697 0.000) 4.697 11.045 ( -5.943 -7.073 0.000) 9.238 11.253 ( 1.639 4.404 0.000) 4.699 11.420 ( 4.077 2.153 0.000) 4.610 11.602 ( -0.513 2.282 0.000) 2.339 11.892 ( -4.682 -2.301 0.000) 5.217 12.106 ( -0.778 -6.910 0.000) 6.954 12.636 ( -0.990 -0.934 0.000) 1.362 12.726 ( -3.079 0.126 0.000) 3.082 12.890 ( -1.213 -2.219 0.000) 2.529 13.080 ( 1.782 -7.240 0.000) 7.456 13.602 ( 4.247 8.651 0.000) 9.637 13.860 ( -1.640 -1.466 0.000) 2.200 14.457 ( 0.417 0.417 0.000) 0.590 14.553 ( -0.578 0.675 0.000) 0.889 14.649 ( -2.069 -4.868 0.000) 5.290 15.134 ( -0.028 1.925 0.000) 1.925 15.279 ( 1.204 2.135 0.000) 2.451 15.326 ( 2.020 0.954 0.000) 2.234 15.603 ( 1.729 1.504 0.000) 2.291 15.674 ( -2.700 -2.395 0.000) 3.609 15.802 ( 0.295 -2.971 0.000) 2.985 15.976 ( -2.615 2.759 0.000) 3.802 16.224 ( 1.618 1.597 0.000) 2.274 16.286 ( 1.242 -1.711 0.000) 2.115 28.507 ( -0.371 1.699 0.000) 1.739 28.593 ( -0.330 2.344 0.000) 2.367 28.634 ( -0.514 -0.231 0.000) 0.564 28.707 ( 2.167 -2.112 0.000) 3.026 28.785 ( -2.172 -1.092 0.000) 2.431 28.859 ( 1.020 -1.666 0.000) 1.954 29.002 ( -0.492 -0.165 0.000) 0.519 29.011 ( 0.304 -0.752 0.000) 0.811 29.082 ( -0.798 1.472 0.000) 1.674 29.105 ( 1.408 0.269 0.000) 1.433 29.150 ( 0.175 -0.077 0.000) 0.192 29.263 ( 0.108 0.056 0.000) 0.122 29.294 ( -0.310 -0.368 0.000) 0.482 29.453 ( 2.338 2.834 0.000) 3.674 29.531 ( 2.915 1.593 0.000) 3.322 29.837 ( -3.488 -3.240 0.000) 4.761 30.439 ( -0.077 -0.422 0.000) 0.429 30.591 ( -1.411 -3.936 0.000) 4.181 31.154 ( 0.491 2.920 0.000) 2.961 31.224 ( 1.571 0.930 0.000) 1.826 31.324 ( 1.340 4.080 0.000) 4.294 31.434 ( -3.514 -3.390 0.000) 4.883 31.672 ( -1.353 -3.309 0.000) 3.575 31.816 ( -1.453 1.645 0.000) 2.195 31.937 ( 0.909 -1.303 0.000) 1.589 32.008 ( 0.460 1.136 0.000) 1.226 33.877 ( 5.475 6.812 0.000) 8.739 33.931 ( 5.975 10.609 0.000) 12.176 34.331 ( -5.177 -6.475 0.000) 8.291 34.720 ( -4.930 -9.793 0.000) 10.964 72.108 ( -0.006 0.019 0.000) 0.020 72.238 ( 0.036 0.056 0.000) 0.067 72.312 ( -0.133 0.025 0.000) 0.135 72.321 ( 0.314 -0.373 0.000) 0.487 72.352 ( -0.066 0.938 0.000) 0.940 72.409 ( -0.110 -0.614 0.000) 0.623======================= Grid point 10 (7/36) =======================q-point: ( 0.43 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.390 ( -18.711 17.482 0.000) 25.607 1.412 ( -3.053 5.570 0.000) 6.352 1.765 ( 1.546 -3.594 0.000) 3.912 2.091 ( 1.807 -0.730 0.000) 1.949 2.275 ( 22.062 4.553 0.000) 22.527 2.415 ( -4.603 4.084 0.000) 6.154 2.633 ( -5.983 -23.858 0.000) 24.597 2.705 ( 3.558 -3.703 0.000) 5.136 2.853 ( -1.090 1.881 0.000) 2.174 3.099 ( -8.746 11.931 0.000) 14.793 3.297 ( -1.209 9.202 0.000) 9.281 3.541 ( -3.821 4.886 0.000) 6.203 3.801 ( 5.268 -9.339 0.000) 10.722 3.901 ( 6.194 3.058 0.000) 6.908 3.992 ( -5.212 -8.607 0.000) 10.062 4.112 ( 0.094 5.004 0.000) 5.005 4.866 ( -0.766 2.095 0.000) 2.230 5.090 ( -0.387 -4.229 0.000) 4.246 5.106 ( -5.674 4.870 0.000) 7.478 5.243 ( 3.572 5.727 0.000) 6.750 5.337 ( -0.173 1.062 0.000) 1.076 5.520 ( 1.314 -3.177 0.000) 3.438 5.671 ( 6.298 -14.132 0.000) 15.472 5.712 ( 0.039 0.575 0.000) 0.576 5.879 ( 2.579 -4.953 0.000) 5.584 6.030 ( -1.457 3.766 0.000) 4.038 6.139 ( 0.847 -2.529 0.000) 2.668 6.313 ( -1.356 2.843 0.000) 3.150 6.341 ( 0.878 1.334 0.000) 1.597 6.361 ( -0.009 -0.579 0.000) 0.579 6.385 ( -0.582 -1.824 0.000) 1.915 6.940 ( -1.268 2.490 0.000) 2.795 7.072 ( -1.938 3.816 0.000) 4.280 7.301 ( 1.105 -2.193 0.000) 2.455 7.643 ( -2.468 4.268 0.000) 4.931 7.986 ( 2.335 -3.831 0.000) 4.487 10.093 ( -1.394 1.976 0.000) 2.419 10.243 ( 4.332 -1.633 0.000) 4.630 10.298 ( -2.205 -2.763 0.000) 3.535 10.574 ( -2.329 5.475 0.000) 5.950 10.770 ( 0.898 -1.687 0.000) 1.911 10.878 ( -2.463 4.417 0.000) 5.058 10.920 ( 1.144 -2.142 0.000) 2.428 11.289 ( -2.961 3.994 0.000) 4.972 11.500 ( -3.051 0.476 0.000) 3.088 11.569 ( 5.407 -2.136 0.000) 5.813 11.867 ( -1.529 4.066 0.000) 4.344 12.040 ( 1.691 -5.979 0.000) 6.213 12.659 ( -0.263 2.282 0.000) 2.297 12.691 ( 1.499 0.986 0.000) 1.795 12.869 ( 2.759 -5.086 0.000) 5.786 13.013 ( -2.614 -3.387 0.000) 4.279 13.741 ( 3.275 3.257 0.000) 4.619 13.797 ( -3.289 -0.552 0.000) 3.335 14.473 ( -0.465 0.600 0.000) 0.759 14.535 ( -0.005 0.574 0.000) 0.574 14.612 ( 1.351 -2.770 0.000) 3.081 15.147 ( -0.897 1.986 0.000) 2.179 15.294 ( -0.932 0.706 0.000) 1.169 15.353 ( 0.761 -0.774 0.000) 1.086 15.626 ( -1.213 -0.907 0.000) 1.515 15.639 ( 1.457 0.534 0.000) 1.551 15.792 ( 1.750 -2.555 0.000) 3.097 15.967 ( -2.754 4.740 0.000) 5.482 16.233 ( -1.048 -0.237 0.000) 1.074 16.298 ( 2.408 -2.426 0.000) 3.418 28.514 ( -0.291 1.293 0.000) 1.325 28.605 ( -0.593 0.808 0.000) 1.002 28.628 ( -1.868 2.749 0.000) 3.324 28.702 ( 1.306 -3.801 0.000) 4.019 28.776 ( 1.394 0.073 0.000) 1.396 28.861 ( 1.239 -1.854 0.000) 2.230 28.997 ( -0.038 0.035 0.000) 0.052 29.011 ( 0.427 -0.676 0.000) 0.800 29.081 ( -0.931 1.399 0.000) 1.680 29.123 ( 0.301 -0.076 0.000) 0.310 29.149 ( 0.127 -0.492 0.000) 0.508 29.265 ( 0.084 -0.051 0.000) 0.098 29.289 ( 0.049 -0.079 0.000) 0.093 29.499 ( 0.442 1.143 0.000) 1.226 29.545 ( -0.926 -2.205 0.000) 2.392 29.787 ( -0.116 0.447 0.000) 0.462 30.438 ( -0.231 0.184 0.000) 0.295 30.557 ( 2.116 -3.091 0.000) 3.746 31.170 ( -2.032 2.060 0.000) 2.893 31.251 ( 0.633 1.596 0.000) 1.716 31.332 ( -0.773 -2.135 0.000) 2.271 31.405 ( -0.598 3.060 0.000) 3.118 31.643 ( 1.115 -1.847 0.000) 2.157 31.810 ( -1.714 2.707 0.000) 3.204 31.941 ( 1.285 -1.904 0.000) 2.297 32.017 ( -0.420 0.585 0.000) 0.720 33.987 ( -1.666 2.888 0.000) 3.334 34.062 ( -4.135 7.346 0.000) 8.430 34.226 ( 1.647 -2.855 0.000) 3.296 34.604 ( 4.300 -7.515 0.000) 8.659 72.108 ( -0.016 0.025 0.000) 0.030 72.238 ( -0.014 0.024 0.000) 0.028 72.312 ( 0.005 0.077 0.000) 0.077 72.321 ( 0.216 -0.510 0.000) 0.554 72.357 ( -0.548 1.017 0.000) 1.155 72.405 ( 0.346 -0.615 0.000) 0.705======================= Grid point 12 (8/36) =======================q-point: (-0.43 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.094 ( -27.970 9.515 0.000) 29.544 1.232 ( -16.428 -1.987 0.000) 16.548 1.879 ( 9.179 1.853 0.000) 9.364 2.106 ( -23.921 -17.279 0.000) 29.509 2.123 ( 2.859 -1.537 0.000) 3.246 2.343 ( -6.696 2.884 0.000) 7.291 2.681 ( -1.731 -4.659 0.000) 4.970 2.760 ( 17.176 8.063 0.000) 18.975 2.796 ( -7.337 0.598 0.000) 7.362 3.052 ( 2.084 -2.239 0.000) 3.059 3.451 ( -0.044 13.775 0.000) 13.775 3.488 ( -4.729 1.477 0.000) 4.955 3.732 ( 0.008 -11.305 0.000) 11.305 3.781 ( -10.311 -5.772 0.000) 11.816 4.016 ( 1.439 5.504 0.000) 5.689 4.147 ( 2.188 -1.850 0.000) 2.866 4.763 ( -10.052 -1.560 0.000) 10.172 4.994 ( -4.743 1.529 0.000) 4.983 5.175 ( 8.802 -0.491 0.000) 8.816 5.304 ( -1.954 -0.733 0.000) 2.087 5.420 ( 4.370 9.623 0.000) 10.569 5.574 ( 2.731 0.410 0.000) 2.762 5.677 ( 9.857 -11.744 0.000) 15.332 5.794 ( 9.148 1.856 0.000) 9.334 5.921 ( 6.135 -1.575 0.000) 6.334 6.078 ( 1.827 3.717 0.000) 4.142 6.155 ( 2.794 0.208 0.000) 2.802 6.317 ( -0.905 2.201 0.000) 2.380 6.330 ( -1.592 -1.126 0.000) 1.950 6.374 ( 1.610 -0.166 0.000) 1.619 6.409 ( 3.058 0.610 0.000) 3.119 6.875 ( -6.889 -0.518 0.000) 6.908 6.992 ( -7.889 -0.612 0.000) 7.913 7.305 ( -0.310 -0.657 0.000) 0.727 7.481 ( -13.557 -2.042 0.000) 13.710 8.153 ( 13.256 2.301 0.000) 13.454 10.109 ( 0.699 2.346 0.000) 2.448 10.221 ( -0.661 -4.110 0.000) 4.163 10.325 ( 3.290 1.487 0.000) 3.610 10.577 ( -3.354 4.492 0.000) 5.606 10.657 ( -5.422 -5.346 0.000) 7.614 10.855 ( -4.025 2.275 0.000) 4.623 11.045 ( 9.130 1.645 0.000) 9.277 11.244 ( -4.429 1.253 0.000) 4.603 11.400 ( -4.316 -1.460 0.000) 4.556 11.651 ( -1.329 -1.171 0.000) 1.771 11.884 ( 3.109 3.817 0.000) 4.923 12.091 ( 7.600 -2.258 0.000) 7.928 12.653 ( 1.215 -0.748 0.000) 1.427 12.770 ( 1.317 1.604 0.000) 2.076 12.912 ( 6.942 0.656 0.000) 6.973 12.957 ( -0.739 -1.514 0.000) 1.685 13.650 ( -8.680 -2.055 0.000) 8.920 13.850 ( 2.781 1.403 0.000) 3.115 14.456 ( -0.543 -0.100 0.000) 0.553 14.557 ( -0.509 0.688 0.000) 0.856 14.646 ( 5.416 -0.501 0.000) 5.439 15.140 ( -1.541 0.776 0.000) 1.725 15.268 ( -2.533 0.266 0.000) 2.547 15.333 ( -1.844 -1.346 0.000) 2.283 15.597 ( -1.845 -0.383 0.000) 1.884 15.680 ( 3.023 0.779 0.000) 3.121 15.809 ( 2.851 -2.251 0.000) 3.633 15.974 ( -1.409 3.990 0.000) 4.231 16.204 ( -1.798 -0.262 0.000) 1.817 16.302 ( 0.476 -2.210 0.000) 2.261 28.514 ( -1.400 0.739 0.000) 1.583 28.597 ( -1.460 1.812 0.000) 2.327 28.625 ( 0.040 0.609 0.000) 0.611 28.693 ( 1.085 -2.383 0.000) 2.619 28.809 ( 1.680 0.517 0.000) 1.757 28.862 ( 1.329 -2.402 0.000) 2.745 29.002 ( 0.371 0.310 0.000) 0.483 29.013 ( 0.541 -0.638 0.000) 0.837 29.078 ( -0.905 1.308 0.000) 1.590 29.110 ( -0.989 -1.019 0.000) 1.420 29.149 ( 0.038 -0.101 0.000) 0.108 29.265 ( 0.031 -0.188 0.000) 0.191 29.294 ( 0.473 0.082 0.000) 0.480 29.464 ( -4.076 -1.469 0.000) 4.333 29.500 ( -2.606 0.181 0.000) 2.612 29.836 ( 4.356 1.357 0.000) 4.563 30.438 ( 0.488 -0.097 0.000) 0.498 30.596 ( 4.041 -0.980 0.000) 4.159 31.143 ( -2.490 1.317 0.000) 2.817 31.235 ( -2.642 -1.254 0.000) 2.925 31.315 ( -2.634 1.496 0.000) 3.029 31.442 ( 3.884 0.923 0.000) 3.993 31.673 ( 3.594 -0.560 0.000) 3.638 31.813 ( -0.764 2.197 0.000) 2.326 31.941 ( 0.774 -1.612 0.000) 1.788 32.006 ( -1.301 0.304 0.000) 1.336 33.877 ( -8.637 -1.336 0.000) 8.740 33.933 ( -12.169 0.046 0.000) 12.169 34.331 ( 8.197 1.246 0.000) 8.291 34.720 ( 10.963 -0.609 0.000) 10.980 72.108 ( -0.014 0.016 0.000) 0.021 72.238 ( -0.067 -0.003 0.000) 0.067 72.314 ( 0.075 0.168 0.000) 0.184 72.319 ( 0.105 -0.446 0.000) 0.458 72.352 ( -0.751 0.468 0.000) 0.884 72.409 ( 0.589 -0.207 0.000) 0.624======================= Grid point 17 (9/36) =======================q-point: ( 0.29 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.479 ( 6.295 11.120 0.000) 12.778 1.710 ( 21.056 18.773 0.000) 28.210 1.723 ( -4.816 -8.840 0.000) 10.067 2.074 ( -0.891 -0.624 0.000) 1.088 2.126 ( -12.641 13.767 0.000) 18.690 2.457 ( -4.456 -26.933 0.000) 27.299 2.496 ( 4.632 5.312 0.000) 7.048 2.632 ( -2.724 -2.575 0.000) 3.748 2.869 ( 0.766 1.390 0.000) 1.587 3.231 ( 9.806 13.931 0.000) 17.036 3.534 ( -13.392 3.401 0.000) 13.817 3.554 ( 6.478 -12.101 0.000) 13.726 3.630 ( 4.744 6.690 0.000) 8.201 3.846 ( -0.411 4.728 0.000) 4.746 3.965 ( -2.492 -9.328 0.000) 9.655 4.158 ( 1.424 3.391 0.000) 3.678 4.894 ( 3.099 5.866 0.000) 6.634 5.037 ( -2.927 -5.936 0.000) 6.619 5.179 ( 8.274 8.927 0.000) 12.172 5.349 ( 1.886 3.768 0.000) 4.214 5.358 ( -9.924 -0.219 0.000) 9.926 5.454 ( -0.008 -11.366 0.000) 11.366 5.480 ( -3.412 -6.451 0.000) 7.297 5.733 ( 0.187 0.751 0.000) 0.774 5.812 ( -2.448 -4.602 0.000) 5.212 6.063 ( -0.578 -0.232 0.000) 0.623 6.111 ( -0.784 -1.930 0.000) 2.083 6.339 ( -0.065 0.316 0.000) 0.322 6.345 ( -0.127 1.411 0.000) 1.417 6.362 ( 0.321 0.070 0.000) 0.328 6.373 ( -0.247 -2.165 0.000) 2.179 6.968 ( 1.664 2.994 0.000) 3.425 7.125 ( 3.594 6.531 0.000) 7.454 7.265 ( -2.113 -3.885 0.000) 4.423 7.692 ( 5.915 10.209 0.000) 11.798 7.942 ( -5.993 -10.256 0.000) 11.879 10.137 ( 1.312 1.040 0.000) 1.674 10.183 ( -1.513 -0.051 0.000) 1.514 10.290 ( -0.450 -2.481 0.000) 2.522 10.672 ( 0.933 3.293 0.000) 3.423 10.701 ( 2.440 2.983 0.000) 3.853 10.906 ( -3.458 -6.062 0.000) 6.979 10.932 ( 1.357 2.423 0.000) 2.777 11.361 ( 3.793 5.766 0.000) 6.902 11.464 ( 1.646 1.841 0.000) 2.469 11.566 ( -4.039 -4.898 0.000) 6.349 11.916 ( -0.918 3.465 0.000) 3.584 11.968 ( -0.120 -5.709 0.000) 5.710 12.664 ( 1.804 3.191 0.000) 3.666 12.739 ( -4.260 0.803 0.000) 4.335 12.785 ( -0.420 -7.251 0.000) 7.263 12.988 ( 1.020 -1.061 0.000) 1.472 13.746 ( 1.277 5.111 0.000) 5.268 13.816 ( -0.534 -2.770 0.000) 2.821 14.481 ( 1.243 2.025 0.000) 2.376 14.553 ( -2.624 -3.306 0.000) 4.221 14.568 ( 0.458 -0.345 0.000) 0.573 15.171 ( 0.594 1.256 0.000) 1.390 15.309 ( 1.146 1.036 0.000) 1.545 15.334 ( -0.509 -0.133 0.000) 0.526 15.621 ( 0.820 0.456 0.000) 0.938 15.639 ( -1.203 -1.080 0.000) 1.616 15.766 ( -0.556 -0.834 0.000) 1.002 16.027 ( 0.982 1.866 0.000) 2.109 16.234 ( 1.772 -0.137 0.000) 1.777 16.257 ( -2.243 -0.933 0.000) 2.429 28.533 ( 0.174 0.639 0.000) 0.662 28.626 ( 1.077 -0.105 0.000) 1.082 28.635 ( -1.123 0.760 0.000) 1.356 28.684 ( 1.876 0.813 0.000) 2.044 28.754 ( -2.410 -2.178 0.000) 3.248 28.839 ( -0.161 -0.339 0.000) 0.375 28.999 ( -0.039 -0.145 0.000) 0.151 29.002 ( -0.164 -0.196 0.000) 0.255 29.105 ( 0.705 0.535 0.000) 0.885 29.113 ( -0.116 0.654 0.000) 0.665 29.143 ( -0.188 -0.507 0.000) 0.540 29.266 ( 0.130 0.235 0.000) 0.268 29.288 ( -0.100 -0.171 0.000) 0.198 29.503 ( 0.336 2.056 0.000) 2.083 29.529 ( 0.685 -1.051 0.000) 1.254 29.794 ( -0.644 -1.040 0.000) 1.223 30.447 ( 0.892 1.315 0.000) 1.589 30.513 ( -2.198 -3.422 0.000) 4.067 31.210 ( 2.542 2.313 0.000) 3.437 31.249 ( -1.166 1.367 0.000) 1.797 31.313 ( -0.692 -3.113 0.000) 3.189 31.443 ( 0.807 1.920 0.000) 2.082 31.623 ( -0.807 -1.370 0.000) 1.590 31.853 ( 1.184 1.819 0.000) 2.171 31.907 ( -1.073 -1.608 0.000) 1.933 32.023 ( 0.253 0.392 0.000) 0.466 34.020 ( 4.108 7.116 0.000) 8.217 34.170 ( 7.090 12.394 0.000) 14.279 34.193 ( -4.049 -7.014 0.000) 8.099 34.492 ( -6.958 -12.115 0.000) 13.971 72.108 ( 0.008 0.013 0.000) 0.016 72.239 ( 0.016 0.028 0.000) 0.033 72.313 ( -0.055 0.044 0.000) 0.071 72.316 ( -0.007 -0.165 0.000) 0.166 72.371 ( 0.506 0.908 0.000) 1.040 72.394 ( -0.455 -0.805 0.000) 0.925======================= Grid point 55 (10/36) =======================q-point: ( 0.00 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.663 ( 0.000 0.000 30.335) 30.335 0.663 ( 0.000 -0.000 30.335) 30.335 1.378 ( 0.000 0.000 61.993) 61.993 2.188 ( 0.000 0.000 -6.333) 6.333 2.188 ( 0.000 0.000 -6.333) 6.333 2.339 ( 0.000 0.000 8.085) 8.085 2.339 ( 0.000 0.000 8.085) 8.085 2.579 ( 0.000 0.000 21.522) 21.522 3.068 ( 0.000 0.000 4.442) 4.442 3.300 ( 0.000 0.000 -7.326) 7.326 3.300 ( 0.000 -0.000 -7.326) 7.326 3.332 ( 0.000 0.000 1.501) 1.501 3.503 ( 0.000 0.000 -7.122) 7.122 3.503 ( 0.000 0.000 -7.122) 7.122 3.886 ( 0.000 0.000 -17.355) 17.355 3.886 ( -0.000 -0.000 -17.355) 17.355 4.225 ( 0.000 -0.000 -3.604) 3.604 4.980 ( 0.000 0.000 -9.470) 9.470 5.048 ( 0.000 0.000 -18.076) 18.076 5.415 ( -0.000 0.000 -12.655) 12.655 5.593 ( -0.000 0.000 1.668) 1.668 5.593 ( 0.000 0.000 1.668) 1.668 5.988 ( -0.000 0.000 -5.280) 5.280 5.988 ( 0.000 0.000 -5.280) 5.280 6.314 ( 0.000 0.000 4.493) 4.493 6.314 ( 0.000 0.000 4.493) 4.493 6.378 ( 0.000 0.000 3.967) 3.967 6.378 ( -0.000 0.000 3.967) 3.967 6.568 ( -0.000 0.000 10.942) 10.942 6.568 ( 0.000 0.000 10.942) 10.942 6.672 ( 0.000 0.000 12.602) 12.602 6.724 ( 0.000 0.000 8.180) 8.180 6.724 ( 0.000 0.000 8.180) 8.180 7.055 ( -0.000 0.000 0.308) 0.308 7.144 ( 0.000 0.000 14.706) 14.706 8.670 ( 0.000 0.000 -1.673) 1.673 10.298 ( 0.000 0.000 0.162) 0.162 10.298 ( 0.000 0.000 0.162) 0.162 10.314 ( 0.000 0.000 1.308) 1.308 10.314 ( 0.000 -0.000 1.308) 1.308 10.775 ( 0.000 0.000 3.842) 3.842 10.775 ( -0.000 -0.000 3.842) 3.842 11.024 ( 0.000 0.000 -10.414) 10.414 11.069 ( 0.000 -0.000 -21.244) 21.244 11.274 ( -0.000 0.000 -3.458) 3.458 11.274 ( 0.000 0.000 -3.458) 3.458 12.487 ( 0.000 0.000 17.988) 17.988 12.873 ( 0.000 0.000 -4.669) 4.669 12.873 ( 0.000 0.000 -4.669) 4.669 12.875 ( -0.000 -0.000 -4.314) 4.314 12.875 ( -0.000 0.000 -4.314) 4.314 12.965 ( 0.000 0.000 4.039) 4.039 13.093 ( -0.000 0.000 2.857) 2.857 13.785 ( 0.000 0.000 -5.004) 5.004 14.534 ( 0.000 0.000 2.907) 2.907 14.534 ( 0.000 0.000 2.907) 2.907 15.033 ( 0.000 -0.000 -5.293) 5.293 15.033 ( 0.000 -0.000 -5.293) 5.293 15.186 ( -0.000 0.000 5.274) 5.274 15.540 ( 0.000 0.000 3.755) 3.755 15.540 ( 0.000 0.000 3.755) 3.755 15.874 ( 0.000 0.000 -2.237) 2.237 15.874 ( 0.000 0.000 -2.237) 2.237 15.977 ( 0.000 0.000 -8.287) 8.287 16.072 ( 0.000 -0.000 1.460) 1.460 16.201 ( 0.000 0.000 1.606) 1.606 28.512 ( 0.000 0.000 0.873) 0.873 28.512 ( 0.000 0.000 0.873) 0.873 28.658 ( 0.000 0.000 -1.384) 1.384 28.658 ( 0.000 0.000 -1.384) 1.384 28.763 ( -0.000 0.000 1.606) 1.606 28.894 ( -0.000 0.000 -0.506) 0.506 29.039 ( 0.000 -0.000 0.063) 0.063 29.039 ( 0.000 -0.000 0.063) 0.063 29.049 ( 0.000 -0.000 0.167) 0.167 29.049 ( 0.000 0.000 0.167) 0.167 29.267 ( 0.000 -0.000 0.502) 0.502 29.267 ( 0.000 0.000 0.502) 0.502 29.289 ( 0.000 -0.000 -0.439) 0.439 29.309 ( 0.000 0.000 -0.562) 0.562 29.320 ( -0.000 0.000 -0.231) 0.231 29.320 ( 0.000 0.000 -0.231) 0.231 30.541 ( 0.000 0.000 4.878) 4.878 30.797 ( 0.000 0.000 6.502) 6.502 31.045 ( 0.000 0.000 -0.366) 0.366 31.045 ( 0.000 0.000 -0.366) 0.366 31.123 ( -0.000 0.000 -1.470) 1.470 31.123 ( -0.000 0.000 -1.470) 1.470 31.697 ( -0.000 0.000 0.334) 0.334 31.891 ( 0.000 -0.000 0.931) 0.931 31.891 ( -0.000 0.000 0.931) 0.931 31.911 ( 0.000 -0.000 0.692) 0.692 31.911 ( 0.000 0.000 0.692) 0.692 33.962 ( -0.000 -0.000 -39.374) 39.374 35.561 ( 0.000 0.000 27.451) 27.451 36.725 ( -0.000 0.000 -2.234) 2.234 72.113 ( 0.000 0.000 0.469) 0.469 72.223 ( 0.000 -0.000 -1.070) 1.070 72.318 ( 0.000 0.000 0.017) 0.017 72.318 ( -0.000 0.000 0.017) 0.017 72.332 ( -0.000 0.000 -0.185) 0.185 72.332 ( -0.000 0.000 -0.185) 0.185======================= Grid point 56 (11/36) =======================q-point: ( 0.14 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.677 ( 2.875 3.527 28.650) 29.009 1.113 ( 30.691 16.337 17.632) 38.983 1.471 ( 6.894 3.998 54.957) 55.531 2.148 ( -1.496 -2.178 -2.958) 3.966 2.186 ( -0.381 1.416 -1.681) 2.230 2.436 ( 6.745 3.151 4.425) 8.661 2.461 ( 5.522 3.182 7.498) 9.840 2.520 ( -1.346 -0.324 15.759) 15.819 3.051 ( -1.876 -0.828 -4.806) 5.225 3.146 ( -9.264 -5.440 -2.909) 11.130 3.330 ( 2.581 1.095 -6.479) 7.059 3.446 ( 5.079 6.865 -0.577) 8.559 3.470 ( 2.064 -2.877 -2.229) 4.184 3.596 ( 3.719 2.584 -4.266) 6.222 3.878 ( -0.472 0.001 -16.862) 16.868 3.952 ( 5.087 2.660 -13.993) 15.125 4.320 ( 7.759 4.497 -5.022) 10.279 4.945 ( -2.378 -1.370 -7.235) 7.738 5.033 ( -0.808 -0.460 -18.978) 19.001 5.420 ( 0.019 0.071 -10.966) 10.966 5.548 ( -3.946 -1.021 1.687) 4.411 5.564 ( -1.769 -2.580 2.321) 3.895 5.906 ( -5.933 -3.097 -3.906) 7.749 6.043 ( 2.042 1.281 -6.802) 7.216 6.266 ( -4.247 -4.500 4.157) 7.454 6.288 ( -4.616 -0.826 3.883) 6.088 6.300 ( -4.052 -2.336 3.023) 5.569 6.391 ( -0.756 0.450 3.719) 3.822 6.447 ( -4.853 -3.892 9.408) 11.279 6.555 ( -1.627 -0.349 9.870) 10.009 6.616 ( -4.924 -3.494 15.254) 16.406 6.688 ( 0.422 0.773 4.980) 5.057 6.967 ( 14.915 7.847 6.098) 17.922 7.086 ( -0.481 -0.021 19.233) 19.239 7.178 ( 8.273 5.013 2.398) 9.967 8.556 ( -9.342 -5.392 -2.366) 11.042 10.231 ( -3.344 -1.267 1.985) 4.090 10.262 ( -0.281 -1.236 2.765) 3.042 10.393 ( 2.991 3.630 0.209) 4.708 10.412 ( 5.583 1.733 0.776) 5.897 10.737 ( -1.816 -1.401 6.139) 6.554 10.800 ( 1.473 1.238 4.415) 4.816 11.045 ( -1.744 -1.073 -18.921) 19.032 11.086 ( 2.950 1.828 -7.887) 8.616 11.292 ( 1.560 0.734 -3.494) 3.897 11.351 ( 6.115 3.543 -3.820) 8.033 12.327 ( -12.603 -6.765 10.160) 17.545 12.514 ( -20.741 -12.928 13.672) 28.004 12.805 ( -4.095 -1.648 -0.331) 4.426 12.839 ( -1.244 -4.306 -0.023) 4.482 12.857 ( -2.898 0.326 -4.559) 5.412 12.952 ( -0.556 1.975 -12.932) 13.094 13.225 ( 9.193 4.372 -0.746) 10.207 13.789 ( 0.106 0.081 -6.019) 6.020 14.520 ( -0.910 -0.526 3.258) 3.423 14.548 ( 1.192 0.687 2.988) 3.289 14.906 ( -8.683 -4.960 -1.610) 10.129 15.042 ( 0.710 0.334 -5.069) 5.130 15.222 ( 2.861 1.739 5.119) 6.117 15.360 ( -2.464 -1.489 8.001) 8.503 15.557 ( 1.336 0.786 3.327) 3.670 15.814 ( -4.261 -2.169 -1.262) 4.945 15.867 ( -0.342 -0.734 -2.078) 2.230 15.991 ( -1.985 -0.933 -3.658) 4.265 16.128 ( 3.756 2.280 1.616) 4.681 16.309 ( 4.432 2.459 3.210) 5.999 28.507 ( -0.058 -0.546 1.074) 1.206 28.518 ( 0.821 0.929 0.441) 1.315 28.673 ( 1.047 0.749 -1.441) 1.932 28.702 ( -1.061 -0.677 -1.131) 1.692 28.786 ( 1.550 0.889 -2.249) 2.872 28.879 ( -1.149 -0.778 -0.944) 1.678 29.034 ( -0.255 -0.254 0.511) 0.625 29.036 ( -0.212 -0.109 0.439) 0.499 29.059 ( -0.010 0.569 -0.001) 0.569 29.065 ( 1.385 0.225 -0.141) 1.410 29.182 ( -1.384 -0.938 2.741) 3.211 29.267 ( 0.105 0.226 0.812) 0.850 29.303 ( 0.126 -0.054 -0.535) 0.552 29.313 ( 3.206 1.839 0.653) 3.753 29.371 ( 3.626 2.488 -0.212) 4.403 29.716 ( 12.215 6.996 -17.783) 22.680 30.524 ( -1.366 -0.798 4.405) 4.680 30.732 ( -3.483 -2.045 3.954) 5.652 31.076 ( 1.545 1.424 0.033) 2.102 31.141 ( 3.293 -0.472 -1.815) 3.790 31.151 ( 1.385 2.639 -1.309) 3.255 31.335 ( 8.291 4.787 -17.610) 20.044 31.831 ( 8.047 4.918 -5.735) 11.037 31.883 ( 2.266 1.874 2.659) 3.964 31.900 ( 10.519 4.691 -5.519) 12.771 31.949 ( 2.623 2.548 -0.144) 3.660 31.963 ( 3.773 1.700 0.381) 4.155 33.922 ( -3.489 -2.015 -38.851) 39.060 35.498 ( -5.422 -3.127 26.687) 27.411 35.891 ( -46.246 -26.704 46.820) 71.020 72.113 ( -0.017 -0.009 0.460) 0.460 72.222 ( 0.011 0.006 -1.127) 1.127 72.316 ( -0.050 -0.112 0.060) 0.136 72.319 ( 0.127 0.184 0.012) 0.224 72.334 ( 0.158 0.059 -0.203) 0.264 72.371 ( 1.810 1.048 -2.212) 3.045======================= Grid point 57 (12/36) =======================q-point: ( 0.29 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.885 ( 10.254 12.774 17.326) 23.843 1.626 ( 6.552 4.178 41.330) 42.054 1.799 ( 29.428 10.152 8.815) 32.354 2.111 ( -0.636 -1.800 -0.231) 1.923 2.160 ( -3.272 -1.665 6.185) 7.192 2.420 ( -1.443 1.984 13.584) 13.804 2.594 ( 7.223 -0.133 -1.065) 7.302 2.670 ( 5.645 5.596 0.748) 7.983 2.888 ( -9.299 -1.704 -3.439) 10.060 3.115 ( 1.429 2.381 -7.604) 8.096 3.323 ( -7.061 -7.002 0.234) 9.947 3.406 ( 4.499 1.775 -4.485) 6.596 3.603 ( 1.515 1.986 -2.762) 3.724 3.767 ( 9.764 5.827 0.830) 11.401 3.868 ( -0.853 0.374 -13.641) 13.672 4.083 ( 6.984 2.621 -6.353) 9.798 4.532 ( 9.565 5.857 -7.386) 13.429 4.912 ( 0.056 0.087 -4.732) 4.734 5.015 ( -0.877 -0.326 -18.546) 18.570 5.375 ( -4.840 -1.668 -1.582) 5.358 5.448 ( -4.252 -4.154 4.800) 7.640 5.529 ( 0.717 -0.217 -3.655) 3.731 5.800 ( -3.137 -1.605 -3.519) 4.980 6.019 ( -9.048 -0.218 0.031) 9.050 6.031 ( -7.391 -7.900 6.310) 12.524 6.195 ( -3.710 -3.258 1.905) 5.292 6.229 ( -3.117 0.706 -0.895) 3.319 6.354 ( -4.244 -4.200 8.017) 9.996 6.388 ( 0.547 -0.007 4.970) 5.000 6.485 ( -3.210 -0.831 5.898) 6.766 6.549 ( 0.556 -2.321 12.869) 13.089 6.761 ( 3.378 4.414 3.358) 6.494 7.133 ( 3.057 2.111 14.565) 15.031 7.279 ( 13.812 2.540 3.536) 14.482 7.376 ( 6.624 8.053 6.435) 12.253 8.294 ( -12.469 -7.209 -3.146) 14.742 10.166 ( -2.820 -1.003 3.220) 4.396 10.270 ( 2.377 -0.932 4.446) 5.127 10.456 ( -1.446 5.310 1.676) 5.753 10.505 ( 4.761 -1.558 1.952) 5.377 10.716 ( 1.125 -0.862 7.024) 7.165 10.824 ( -0.328 1.220 3.340) 3.570 11.000 ( -1.991 -1.296 -10.940) 11.195 11.130 ( 1.073 1.278 -5.746) 5.984 11.339 ( 2.825 1.466 -3.319) 4.599 11.511 ( 7.693 2.967 -3.905) 9.123 12.002 ( -15.836 -6.372 1.309) 17.119 12.159 ( -9.564 -7.899 -4.631) 13.240 12.704 ( -3.276 -3.622 0.611) 4.921 12.787 ( -2.205 -3.039 1.517) 4.050 12.819 ( -0.953 1.617 -4.749) 5.106 12.948 ( -2.723 2.384 -10.435) 11.045 13.426 ( 9.271 3.113 -4.362) 10.708 13.777 ( -1.547 -0.536 -7.594) 7.768 14.505 ( -0.254 -0.079 3.910) 3.919 14.579 ( 1.272 0.603 3.341) 3.625 14.745 ( -5.391 -2.921 0.514) 6.153 15.060 ( 0.855 0.271 -4.535) 4.623 15.297 ( 2.922 2.359 5.222) 6.432 15.388 ( 3.236 1.186 5.172) 6.215 15.593 ( 1.571 1.132 2.306) 3.011 15.718 ( -4.064 -2.132 -0.399) 4.607 15.851 ( -0.134 -1.288 -1.661) 2.106 15.928 ( -3.325 -1.216 -1.595) 3.883 16.213 ( 3.044 2.410 2.889) 4.840 16.365 ( 1.257 0.179 4.763) 4.930 28.507 ( 0.650 -0.308 1.539) 1.698 28.554 ( 1.816 1.406 0.270) 2.312 28.655 ( -2.367 -1.222 0.391) 2.692 28.703 ( 1.094 1.244 -1.210) 2.052 28.792 ( -0.663 -0.850 -1.984) 2.258 28.850 ( -0.948 -1.059 -2.359) 2.754 29.022 ( -0.751 -0.185 0.637) 1.003 29.037 ( 0.695 -0.602 0.955) 1.326 29.061 ( -0.337 0.630 -0.199) 0.741 29.093 ( 1.414 0.348 -0.417) 1.515 29.167 ( -0.200 -0.291 1.620) 1.658 29.272 ( -0.017 0.101 0.880) 0.886 29.295 ( -0.277 -0.131 -0.495) 0.582 29.415 ( 4.953 2.355 1.344) 5.646 29.467 ( 3.550 3.832 -0.166) 5.226 29.802 ( -1.365 -0.862 -8.546) 8.697 30.489 ( -1.439 -0.850 3.283) 3.684 30.655 ( -3.007 -2.033 1.123) 3.800 31.101 ( 0.336 1.050 -0.973) 1.470 31.190 ( 1.328 -0.977 -3.267) 3.660 31.214 ( 2.327 2.650 -2.180) 4.146 31.341 ( -1.400 -1.171 -5.562) 5.854 31.830 ( -1.084 0.001 2.175) 2.430 31.903 ( 1.343 -0.208 8.041) 8.155 31.983 ( 1.165 1.436 0.094) 1.851 32.011 ( 1.483 0.582 4.665) 4.930 32.538 ( 26.499 15.211 -38.752) 49.349 33.807 ( -6.466 -3.738 -37.753) 38.484 35.129 ( -19.920 -11.468 47.866) 53.099 35.352 ( -7.665 -4.465 25.976) 27.449 72.112 ( -0.015 -0.008 0.442) 0.442 72.223 ( 0.054 0.031 -1.194) 1.196 72.314 ( -0.030 -0.110 0.141) 0.181 72.325 ( 0.153 0.300 0.008) 0.336 72.337 ( 0.187 -0.020 -0.226) 0.294 72.395 ( 0.414 0.247 -1.630) 1.700======================= Grid point 58 (13/36) =======================q-point: ( 0.43 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.160 ( 5.983 8.346 8.630) 13.413 1.730 ( 2.166 1.542 30.636) 30.751 2.046 ( -2.512 -0.897 13.166) 13.434 2.079 ( -0.234 -0.989 -1.472) 1.789 2.293 ( 15.978 -4.339 1.576) 16.632 2.451 ( 0.433 3.302 9.868) 10.415 2.663 ( 1.640 0.815 -6.755) 6.999 2.787 ( 0.435 0.568 -1.497) 1.659 2.806 ( 1.352 10.072 1.041) 10.216 3.039 ( -12.764 -4.097 1.351) 13.473 3.201 ( 2.735 -4.327 2.058) 5.517 3.496 ( 3.082 1.183 -0.476) 3.335 3.639 ( 0.707 1.318 -10.250) 10.358 3.820 ( -1.364 -0.185 -9.287) 9.389 3.942 ( 3.106 1.862 -6.095) 7.090 4.219 ( 4.689 1.506 4.951) 6.983 4.712 ( 4.635 3.404 -9.757) 11.326 4.934 ( 0.358 0.113 -9.518) 9.526 5.016 ( 1.744 1.177 -8.320) 8.582 5.266 ( -4.219 -2.265 3.880) 6.163 5.371 ( -0.900 -1.333 3.825) 4.150 5.541 ( -0.234 -0.549 -2.027) 2.113 5.750 ( -2.582 1.177 -1.484) 3.202 5.800 ( -3.436 -6.055 1.456) 7.113 5.965 ( -3.052 2.681 2.517) 4.779 6.078 ( -3.414 -4.621 2.233) 6.164 6.219 ( -0.732 2.748 -1.623) 3.275 6.264 ( -1.342 -3.439 4.908) 6.141 6.401 ( 1.152 -0.091 5.219) 5.345 6.438 ( -2.064 -0.315 3.397) 3.987 6.548 ( 0.713 -0.790 13.839) 13.880 6.847 ( 1.713 2.388 -0.905) 3.075 7.188 ( 1.205 0.894 13.209) 13.294 7.469 ( 7.393 -1.797 9.169) 11.914 7.536 ( 2.411 6.770 1.475) 7.337 8.047 ( -7.444 -4.393 -2.303) 8.945 10.124 ( -1.109 -0.419 3.646) 3.834 10.309 ( 2.462 -0.921 3.244) 4.175 10.459 ( -2.889 4.430 8.097) 9.671 10.531 ( 1.579 -3.183 2.291) 4.228 10.749 ( 1.633 0.457 1.563) 2.306 10.824 ( 0.058 0.337 0.407) 0.531 10.956 ( -1.598 -0.768 -0.983) 2.028 11.160 ( 0.784 1.070 -6.864) 6.991 11.427 ( 4.909 2.845 -2.993) 6.415 11.625 ( 2.373 -3.768 -1.595) 4.729 11.722 ( -8.807 -0.140 -8.331) 12.124 11.994 ( -3.952 -2.713 -11.901) 12.830 12.660 ( 1.344 -1.624 0.780) 2.247 12.710 ( -3.751 -0.963 -1.116) 4.031 12.848 ( 2.224 0.655 -2.754) 3.600 12.910 ( -3.358 1.029 -8.722) 9.403 13.587 ( 6.305 1.620 -7.702) 10.085 13.724 ( -3.460 -0.924 -7.419) 8.238 14.511 ( 0.484 0.389 3.955) 4.004 14.589 ( -0.323 -0.439 4.394) 4.428 14.668 ( -1.425 -0.608 1.352) 2.056 15.073 ( 0.393 0.102 -4.099) 4.119 15.352 ( 1.112 1.177 5.785) 6.007 15.450 ( 2.213 0.542 6.010) 6.427 15.622 ( -0.026 1.212 0.847) 1.478 15.647 ( -1.393 -1.606 -0.530) 2.191 15.841 ( 0.293 -1.033 -1.255) 1.652 15.873 ( -1.833 -0.145 -1.517) 2.384 16.270 ( 1.212 1.334 4.332) 4.692 16.371 ( 0.098 -0.511 3.616) 3.653 28.522 ( 0.932 0.046 2.051) 2.254 28.596 ( 1.212 0.826 0.474) 1.541 28.610 ( -1.509 -0.565 0.698) 1.756 28.732 ( 0.605 1.483 -0.968) 1.871 28.763 ( -0.798 -1.674 -1.359) 2.299 28.828 ( -0.513 -0.565 -3.751) 3.827 29.010 ( -0.317 -0.110 0.454) 0.564 29.044 ( 0.517 -0.379 1.469) 1.602 29.061 ( -0.255 0.375 -0.368) 0.584 29.114 ( 0.617 0.183 -0.632) 0.903 29.163 ( -0.053 -0.067 1.031) 1.034 29.267 ( -0.253 -0.183 -0.182) 0.362 29.294 ( 0.046 0.114 0.507) 0.521 29.495 ( 2.103 0.629 1.105) 2.458 29.558 ( 2.323 3.106 0.923) 3.987 29.744 ( -2.315 -1.687 -4.601) 5.419 30.466 ( -0.508 -0.255 2.342) 2.410 30.600 ( -1.329 -1.083 -0.137) 1.720 31.118 ( 0.217 1.605 -2.268) 2.787 31.159 ( -1.220 -2.578 -7.177) 7.723 31.256 ( 0.427 1.335 -2.384) 2.766 31.348 ( 1.253 0.114 1.735) 2.143 31.817 ( -0.392 0.052 2.919) 2.946 31.921 ( 0.755 -0.135 13.296) 13.318 32.008 ( 0.302 0.803 0.316) 0.915 32.025 ( 0.253 -0.111 4.965) 4.973 32.990 ( 12.092 6.912 -38.452) 40.896 33.653 ( -5.689 -3.281 -37.272) 37.846 34.877 ( -4.271 -2.451 37.475) 37.797 35.207 ( -4.000 -2.329 25.089) 25.512 72.112 ( -0.005 -0.002 0.429) 0.429 72.224 ( 0.027 0.015 -1.217) 1.217 72.313 ( -0.007 -0.042 0.197) 0.202 72.329 ( 0.064 0.176 -0.001) 0.187 72.339 ( 0.090 -0.056 -0.243) 0.265 72.398 ( 0.029 0.023 -1.114) 1.114======================= Grid point 63 (14/36) =======================q-point: ( 0.14 0.14 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.865 ( 14.145 13.840 19.843) 28.024 1.556 ( 7.932 17.460 27.631) 33.634 1.623 ( 7.458 18.331 28.206) 34.456 2.119 ( -1.776 -0.685 0.682) 2.022 2.190 ( 0.007 -1.767 1.189) 2.130 2.412 ( 0.297 -3.123 15.586) 15.899 2.559 ( -0.177 7.158 2.385) 7.547 2.629 ( 6.643 7.177 0.240) 9.782 2.996 ( 1.331 -8.449 -3.094) 9.096 3.039 ( -4.576 -1.179 -6.718) 8.214 3.365 ( -0.219 0.616 -4.612) 4.658 3.398 ( -0.979 -0.071 -4.310) 4.421 3.624 ( 0.656 0.793 -4.069) 4.197 3.673 ( 7.286 11.953 5.146) 14.914 3.900 ( 2.069 1.237 -13.624) 13.836 4.010 ( 0.366 3.409 -10.683) 11.220 4.476 ( 6.080 10.213 -6.594) 13.593 4.917 ( -0.292 -0.578 -5.446) 5.485 5.019 ( -0.428 -0.914 -18.888) 18.915 5.390 ( -1.627 -3.823 -2.671) 4.939 5.513 ( 0.799 -1.104 -3.020) 3.313 5.534 ( -3.742 -0.640 2.690) 4.652 5.758 ( -4.463 -9.294 -1.957) 10.494 6.047 ( -2.350 -7.050 0.573) 7.453 6.132 ( -4.878 -4.509 0.869) 6.699 6.214 ( -1.961 -5.036 3.577) 6.481 6.258 ( -0.180 -4.571 2.148) 5.054 6.354 ( -4.264 -2.947 3.650) 6.340 6.386 ( -0.521 -0.829 7.970) 8.030 6.515 ( -0.321 -3.245 8.627) 9.223 6.567 ( -3.648 -0.578 12.220) 12.766 6.726 ( 4.774 3.911 4.093) 7.406 7.123 ( 2.721 3.423 16.901) 17.458 7.188 ( 3.084 11.885 2.989) 12.638 7.329 ( 7.682 9.346 5.079) 13.120 8.371 ( -7.097 -12.291 -3.078) 14.523 10.198 ( 0.118 -2.288 3.302) 4.019 10.247 ( -2.212 0.870 3.900) 4.568 10.420 ( 2.408 -0.321 1.223) 2.720 10.514 ( 2.335 6.105 1.031) 6.617 10.713 ( -1.357 -0.376 8.184) 8.304 10.833 ( 1.992 1.488 3.469) 4.268 11.007 ( -1.493 -2.303 -14.148) 14.412 11.125 ( 1.443 1.614 -5.863) 6.250 11.321 ( 0.994 2.107 -2.348) 3.308 11.470 ( 3.778 8.033 -4.956) 10.167 12.084 ( -7.130 -16.156 1.368) 17.712 12.235 ( -9.345 -12.130 2.871) 15.579 12.729 ( -3.680 -4.346 0.813) 5.752 12.788 ( -1.103 -0.715 -0.134) 1.321 12.875 ( -4.111 -1.095 -7.659) 8.762 12.909 ( 5.423 -4.246 -6.848) 9.712 13.378 ( 3.606 9.595 -4.183) 11.071 13.786 ( -0.224 -0.740 -7.158) 7.199 14.506 ( -0.323 -0.627 3.713) 3.779 14.574 ( 0.904 1.695 3.267) 3.790 14.776 ( -3.710 -6.683 0.168) 7.646 15.061 ( 0.614 1.415 -4.678) 4.926 15.274 ( 2.253 3.029 4.851) 6.147 15.372 ( 1.071 2.673 5.830) 6.503 15.582 ( 1.000 1.516 2.524) 3.110 15.748 ( -2.043 -4.139 -0.716) 4.671 15.837 ( -1.831 -1.622 -0.969) 2.631 15.968 ( -0.489 -1.408 -2.711) 3.094 16.191 ( 2.457 3.301 2.459) 4.794 16.349 ( 0.225 1.162 5.104) 5.239 28.503 ( 0.096 0.965 1.131) 1.490 28.563 ( 1.540 2.366 0.010) 2.823 28.669 ( -1.355 -2.270 0.546) 2.700 28.678 ( 0.526 -0.100 -1.314) 1.419 28.796 ( -0.396 -0.251 -2.532) 2.575 28.853 ( -1.185 -1.294 -1.144) 2.095 29.024 ( -0.081 -0.526 0.566) 0.777 29.034 ( -0.781 -0.175 0.956) 1.247 29.069 ( 1.286 0.324 -0.403) 1.386 29.081 ( -0.185 1.376 -0.041) 1.389 29.164 ( -0.475 -0.550 1.636) 1.791 29.277 ( 0.177 0.125 1.215) 1.234 29.295 ( -0.200 -0.386 -0.730) 0.850 29.384 ( 2.491 4.849 1.049) 5.552 29.439 ( 3.505 3.773 -0.174) 5.153 29.808 ( 0.337 0.658 -10.716) 10.741 30.495 ( -1.079 -1.824 3.569) 4.151 30.670 ( -2.402 -3.803 1.695) 4.807 31.113 ( 1.962 1.322 -0.060) 2.366 31.161 ( 0.223 2.602 -1.673) 3.101 31.216 ( 2.100 3.124 -2.695) 4.630 31.348 ( -1.568 -2.382 -9.076) 9.513 31.853 ( 1.336 -0.664 2.241) 2.692 31.876 ( -1.506 0.719 4.852) 5.131 31.984 ( 1.515 0.788 4.054) 4.399 31.996 ( 0.900 2.851 1.654) 3.417 32.368 ( 16.879 29.357 -36.763) 49.982 33.844 ( -3.407 -5.895 -38.042) 38.646 35.281 ( -15.135 -26.315 51.449) 59.737 35.385 ( -4.622 -7.895 25.576) 27.162 72.113 ( -0.006 -0.011 0.445) 0.445 72.223 ( 0.031 0.054 -1.183) 1.184 72.316 ( -0.195 0.043 0.072) 0.212 72.320 ( 0.226 -0.094 0.091) 0.261 72.340 ( 0.197 0.460 -0.254) 0.561 72.390 ( 0.334 0.565 -1.844) 1.958======================= Grid point 64 (15/36) =======================q-point: ( 0.29 0.14 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.294 ( 8.062 24.503 9.905) 27.631 1.726 ( 3.696 5.777 32.508) 33.224 1.947 ( 11.428 5.526 4.390) 13.432 2.092 ( -2.573 -2.224 10.790) 11.313 2.101 ( -3.137 -1.472 2.651) 4.363 2.458 ( 2.673 1.742 7.438) 8.093 2.618 ( 2.313 1.131 -1.559) 3.010 2.746 ( 2.072 0.840 -3.886) 4.483 2.913 ( -4.455 -2.718 -1.832) 5.530 3.060 ( 8.171 -1.043 4.834) 9.551 3.282 ( -9.647 4.277 -6.000) 12.139 3.461 ( 3.225 4.110 -4.966) 7.208 3.628 ( 0.317 -1.756 -5.634) 5.909 3.878 ( 2.052 5.309 4.652) 7.351 3.928 ( -0.904 5.183 -11.594) 12.732 4.065 ( 7.829 -4.216 -4.159) 9.816 4.686 ( 6.241 8.732 -7.790) 13.262 4.938 ( 0.613 1.959 -7.710) 7.979 5.013 ( 0.807 1.133 -12.683) 12.759 5.308 ( -3.239 -3.980 1.451) 5.333 5.418 ( -7.046 0.144 5.645) 9.030 5.525 ( 0.966 -1.689 -3.550) 4.048 5.661 ( 3.468 -8.588 -0.688) 9.288 5.837 ( -7.047 -8.527 4.585) 11.975 6.067 ( -4.458 0.974 -1.287) 4.741 6.101 ( -4.165 -5.665 5.785) 9.105 6.212 ( 0.706 -6.939 4.473) 8.286 6.268 ( -1.949 1.307 -2.661) 3.548 6.391 ( 0.307 0.974 6.128) 6.212 6.474 ( -1.954 -1.126 5.538) 5.980 6.522 ( -0.600 -0.877 10.879) 10.931 6.866 ( 3.617 6.251 3.192) 7.896 7.200 ( 0.518 4.028 13.527) 14.123 7.310 ( 5.984 0.729 2.704) 6.607 7.558 ( 6.057 9.232 6.025) 12.579 8.117 ( -8.337 -9.977 -2.870) 13.315 10.169 ( -2.862 1.116 3.954) 5.007 10.246 ( 2.436 -0.747 4.050) 4.785 10.436 ( 1.578 -4.582 4.083) 6.337 10.587 ( -1.494 6.508 2.153) 7.016 10.714 ( 2.153 0.528 5.649) 6.069 10.865 ( -1.183 2.594 1.289) 3.129 10.960 ( -0.863 -2.453 -5.247) 5.856 11.178 ( 1.454 3.801 -6.811) 7.934 11.377 ( 3.389 2.269 -4.192) 5.849 11.581 ( 0.607 3.497 -2.673) 4.443 11.832 ( -5.803 -9.347 -6.724) 12.894 12.006 ( -5.720 -7.520 -7.362) 11.978 12.638 ( -1.661 -2.499 -2.755) 4.073 12.757 ( -2.777 -0.409 2.624) 3.843 12.825 ( 0.053 -0.921 -3.391) 3.514 12.928 ( 1.262 -3.825 -9.257) 10.096 13.523 ( 4.142 6.345 -6.409) 9.925 13.762 ( -1.544 -1.275 -7.781) 8.034 14.506 ( 0.524 0.397 3.999) 4.053 14.599 ( -0.212 1.198 4.007) 4.188 14.672 ( -1.866 -4.073 1.581) 4.751 15.085 ( 0.046 2.125 -4.148) 4.661 15.344 ( 2.285 2.165 5.036) 5.938 15.418 ( 1.442 1.593 5.955) 6.331 15.614 ( 1.395 0.611 1.029) 1.838 15.673 ( -2.768 -2.149 0.033) 3.504 15.797 ( -0.060 -2.685 -0.495) 2.730 15.947 ( -2.228 2.101 -2.560) 3.991 16.261 ( 2.275 1.906 3.417) 4.526 16.343 ( 0.068 -2.099 4.736) 5.181 28.523 ( 0.131 1.828 1.403) 2.309 28.599 ( -0.038 2.437 0.472) 2.482 28.633 ( -0.717 -0.773 0.302) 1.097 28.697 ( 2.436 -1.756 -0.910) 3.138 28.764 ( -1.604 -1.566 -1.511) 2.704 28.829 ( -0.471 -0.658 -2.117) 2.266 29.017 ( -0.733 -0.221 0.748) 1.071 29.022 ( 0.560 -0.732 0.716) 1.167 29.082 ( -0.545 1.194 -0.145) 1.320 29.101 ( 1.150 0.503 -0.399) 1.317 29.156 ( 0.097 -0.621 0.651) 0.905 29.269 ( -0.447 -0.651 -0.129) 0.801 29.299 ( 0.112 0.625 1.068) 1.243 29.468 ( 2.485 2.898 1.284) 4.028 29.537 ( 3.395 2.121 0.428) 4.026 29.772 ( -2.442 -1.878 -5.575) 6.369 30.465 ( -0.407 -1.142 2.302) 2.601 30.591 ( -1.694 -4.022 0.255) 4.372 31.146 ( 0.565 0.394 -3.602) 3.667 31.164 ( -2.050 1.153 -3.903) 4.557 31.281 ( 1.320 3.354 -3.707) 5.170 31.314 ( 0.564 -1.067 0.011) 1.207 31.850 ( -2.083 1.736 4.106) 4.921 31.886 ( 2.494 -0.823 8.047) 8.464 31.991 ( 0.087 -1.220 5.193) 5.335 32.042 ( 0.716 2.545 3.233) 4.176 32.882 ( 14.145 18.156 -39.339) 45.578 33.696 ( -5.620 -7.492 -37.214) 38.374 34.944 ( -6.786 -5.819 40.436) 41.412 35.220 ( -4.286 -8.324 25.173) 26.858 72.112 ( -0.009 0.010 0.428) 0.428 72.224 ( 0.032 0.049 -1.214) 1.215 72.314 ( -0.089 0.031 0.158) 0.184 72.322 ( 0.270 -0.309 0.096) 0.421 72.348 ( -0.065 0.845 -0.331) 0.910 72.395 ( 0.134 -0.287 -1.197) 1.238======================= Grid point 65 (16/36) =======================q-point: ( 0.43 0.14 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.433 ( -16.858 16.920 5.963) 24.618 1.779 ( -2.449 3.165 27.193) 27.486 2.015 ( 0.263 -2.249 16.685) 16.837 2.088 ( 0.738 1.217 -0.542) 1.523 2.263 ( 18.618 2.954 -1.727) 18.930 2.452 ( -2.329 -4.911 4.605) 7.124 2.635 ( -0.026 -6.069 -1.546) 6.263 2.707 ( -0.587 -6.679 1.278) 6.826 2.859 ( -0.577 -1.829 2.566) 3.204 3.077 ( -11.125 9.125 -0.967) 14.421 3.279 ( 2.349 9.102 1.086) 9.462 3.528 ( -1.052 2.059 -2.446) 3.366 3.604 ( 1.348 -5.094 -10.494) 11.742 3.855 ( -2.514 3.101 -4.722) 6.183 3.985 ( -1.649 2.270 -8.235) 8.700 4.143 ( 6.228 -7.873 4.217) 10.888 4.795 ( -3.133 3.824 -8.295) 9.656 4.938 ( 0.190 0.099 -14.497) 14.498 5.062 ( -1.934 3.084 -2.829) 4.610 5.231 ( 0.330 -0.891 2.323) 2.510 5.371 ( 0.208 1.131 4.144) 4.301 5.519 ( 2.234 -1.469 -0.281) 2.688 5.627 ( 3.940 -10.200 1.890) 11.097 5.771 ( 0.947 1.915 1.526) 2.625 5.947 ( -2.112 -2.753 2.455) 4.251 6.079 ( 1.005 2.179 2.170) 3.235 6.170 ( 1.527 -5.108 1.753) 5.612 6.276 ( -0.306 2.337 -1.638) 2.870 6.414 ( 1.194 1.269 5.500) 5.770 6.432 ( -1.968 -0.312 4.418) 4.847 6.523 ( 1.909 -1.590 12.473) 12.718 6.922 ( -4.017 4.679 0.288) 6.173 7.215 ( -1.506 1.737 11.935) 12.155 7.400 ( 5.310 -4.686 6.261) 9.453 7.663 ( -4.682 5.294 3.171) 7.746 7.967 ( 2.171 -3.364 -1.447) 4.257 10.143 ( -1.721 2.248 3.927) 4.841 10.302 ( 4.258 -0.087 2.929) 5.169 10.380 ( -1.380 -6.032 6.597) 9.044 10.615 ( -1.938 5.998 4.435) 7.707 10.748 ( 0.251 -1.140 0.238) 1.191 10.867 ( -1.190 3.403 -0.728) 3.678 10.933 ( 0.133 -1.317 1.390) 1.919 11.209 ( -3.118 3.766 -7.387) 8.858 11.490 ( -2.840 1.131 -1.489) 3.400 11.521 ( 6.901 -3.262 -5.555) 9.441 11.764 ( -3.848 2.954 -7.858) 9.235 11.900 ( 3.536 -5.920 -12.207) 14.020 12.639 ( 3.330 -1.811 -7.210) 8.146 12.710 ( -2.108 2.097 4.252) 5.188 12.835 ( 1.634 -1.584 0.504) 2.331 12.886 ( -1.539 -2.694 -9.288) 9.793 13.630 ( 1.516 2.264 -9.005) 9.408 13.713 ( -1.747 -0.336 -6.937) 7.161 14.518 ( -0.425 0.457 3.707) 3.759 14.591 ( 0.204 0.423 4.609) 4.633 14.641 ( 0.641 -1.722 2.385) 3.011 15.099 ( -1.042 2.033 -4.024) 4.628 15.369 ( -1.159 0.669 5.812) 5.965 15.450 ( 1.406 -0.624 6.702) 6.877 15.618 ( -1.212 -0.890 -0.676) 1.649 15.642 ( 0.886 0.572 0.456) 1.149 15.786 ( 1.645 -2.222 -0.493) 2.808 15.938 ( -2.410 4.110 -2.477) 5.370 16.281 ( -1.049 -0.333 4.535) 4.666 16.339 ( 2.415 -2.206 3.530) 4.812 28.537 ( -0.181 1.241 2.103) 2.448 28.610 ( -0.720 0.622 0.503) 1.076 28.626 ( -1.106 2.047 -0.065) 2.327 28.699 ( 0.852 -3.534 -0.183) 3.640 28.749 ( 1.448 -0.558 -2.164) 2.663 28.824 ( 0.234 0.035 -2.465) 2.476 29.009 ( -0.091 -0.043 0.478) 0.488 29.027 ( 0.836 -0.886 0.920) 1.527 29.082 ( -0.874 1.234 -0.037) 1.513 29.117 ( 0.240 0.010 -0.569) 0.618 29.154 ( 0.386 -0.704 0.491) 0.941 29.260 ( 0.268 -0.430 -0.628) 0.807 29.303 ( -0.513 0.694 1.477) 1.711 29.515 ( 0.258 1.275 1.217) 1.782 29.562 ( -0.976 -2.185 1.406) 2.775 29.736 ( 0.056 0.648 -4.365) 4.413 30.457 ( 0.071 -0.305 1.684) 1.713 30.556 ( 2.045 -2.856 -0.092) 3.514 31.120 ( -0.553 -1.079 -7.771) 7.865 31.183 ( -0.453 4.121 -1.652) 4.463 31.280 ( -2.381 0.526 -1.646) 2.942 31.344 ( 1.428 -0.327 0.101) 1.468 31.836 ( -1.396 1.684 4.772) 5.250 31.917 ( 1.050 -0.238 12.762) 12.807 31.976 ( 0.805 -2.314 2.302) 3.362 32.061 ( -1.194 2.001 4.009) 4.637 33.132 ( -3.819 6.761 -37.926) 38.713 33.573 ( 2.542 -4.431 -37.252) 37.600 34.872 ( -1.134 1.930 34.172) 34.245 35.129 ( 2.973 -5.106 25.798) 26.466 72.112 ( -0.012 0.020 0.422) 0.422 72.224 ( -0.012 0.020 -1.223) 1.223 72.314 ( 0.013 0.070 0.198) 0.210 72.322 ( 0.171 -0.440 0.086) 0.480 72.352 ( -0.479 0.900 -0.374) 1.086 72.393 ( 0.282 -0.506 -0.956) 1.118======================= Grid point 67 (17/36) =======================q-point: (-0.43 0.14 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.177 ( -24.375 9.223 10.968) 28.275 1.715 ( -6.324 -0.121 33.067) 33.667 2.038 ( -0.977 -3.327 8.141) 8.849 2.109 ( -0.455 0.445 -0.028) 0.637 2.209 ( -10.338 -12.552 8.451) 18.326 2.414 ( -3.537 1.591 6.633) 7.684 2.627 ( 2.640 -0.999 -2.188) 3.571 2.723 ( 2.037 0.761 -3.661) 4.258 2.833 ( -0.401 5.937 4.074) 7.212 3.020 ( 0.860 -2.205 -1.600) 2.857 3.364 ( -2.205 5.171 -4.386) 7.130 3.469 ( -4.312 -1.751 -4.161) 6.243 3.596 ( 1.974 -0.453 -3.464) 4.013 3.879 ( -4.056 3.891 -9.718) 11.227 3.903 ( -5.170 -0.535 -2.174) 5.634 4.101 ( -0.764 -8.453 -1.049) 8.552 4.677 ( -10.398 -0.429 -8.116) 13.198 4.939 ( -2.238 0.380 -7.029) 7.387 5.008 ( -1.264 0.099 -12.792) 12.855 5.302 ( 4.645 1.103 1.769) 5.092 5.437 ( 3.843 5.207 2.442) 6.917 5.544 ( -0.347 -0.849 -2.738) 2.888 5.643 ( 7.546 -7.970 0.743) 11.001 5.845 ( 9.641 0.534 3.280) 10.198 6.010 ( 4.688 6.025 4.757) 8.995 6.161 ( 4.216 2.459 1.516) 5.111 6.163 ( 3.330 -3.173 0.229) 4.605 6.298 ( 2.029 -0.224 1.148) 2.342 6.401 ( -1.305 -0.436 5.111) 5.293 6.459 ( 2.097 1.755 5.717) 6.337 6.547 ( 2.115 -1.017 13.370) 13.574 6.838 ( -8.018 1.377 0.569) 8.155 7.188 ( -3.507 1.085 12.935) 13.445 7.367 ( -2.132 -7.538 5.149) 9.375 7.526 ( -12.564 2.069 4.814) 13.613 8.118 ( 12.711 2.164 -2.874) 13.210 10.156 ( 0.386 2.555 3.795) 4.591 10.296 ( -1.645 -4.722 5.810) 7.666 10.378 ( 3.548 0.972 1.991) 4.183 10.611 ( -4.826 2.641 2.873) 6.207 10.721 ( 0.055 -2.274 6.334) 6.730 10.858 ( -3.046 2.707 -0.120) 4.077 10.960 ( 3.022 -0.330 -4.725) 5.619 11.165 ( -3.773 1.199 -7.132) 8.157 11.380 ( -3.831 -1.802 -1.985) 4.676 11.636 ( -7.498 -2.241 -4.778) 9.169 11.773 ( 14.202 3.891 -6.849) 16.240 12.022 ( 10.696 0.532 -7.149) 12.876 12.666 ( 2.932 -1.726 -2.622) 4.295 12.773 ( 3.699 4.965 -4.521) 7.666 12.809 ( -1.107 -2.303 1.127) 2.793 12.876 ( 1.661 -0.849 -5.307) 5.626 13.553 ( -7.486 -2.151 -7.811) 11.031 13.751 ( 2.410 1.446 -7.541) 8.048 14.504 ( -0.562 -0.159 4.015) 4.057 14.604 ( -1.299 0.577 3.969) 4.216 14.667 ( 4.743 -0.238 1.540) 4.992 15.088 ( -1.805 0.901 -4.297) 4.747 15.332 ( -2.920 -0.351 5.095) 5.883 15.432 ( -2.367 -1.163 6.377) 6.900 15.605 ( -0.547 -0.208 0.912) 1.084 15.675 ( 2.600 0.994 -0.354) 2.806 15.805 ( 2.747 -1.823 -0.422) 3.323 15.945 ( -0.972 3.259 -2.607) 4.285 16.246 ( -2.355 -0.484 3.800) 4.496 16.356 ( 1.350 -1.593 4.474) 4.937 28.532 ( -1.664 0.312 1.671) 2.378 28.595 ( -1.801 1.361 -0.091) 2.259 28.633 ( 0.504 0.975 0.738) 1.322 28.681 ( 0.832 -2.649 -0.870) 2.910 28.777 ( 1.815 -0.211 -2.358) 2.983 28.834 ( 0.958 -0.208 -1.823) 2.070 29.013 ( 0.443 0.208 0.502) 0.701 29.031 ( 0.705 -0.886 1.030) 1.530 29.076 ( -1.086 1.105 -0.129) 1.555 29.107 ( -0.856 -0.681 -0.397) 1.164 29.157 ( 0.600 -0.448 0.836) 1.122 29.269 ( 0.815 0.028 -0.051) 0.817 29.297 ( -0.636 0.297 0.758) 1.033 29.481 ( -4.262 -1.809 1.488) 4.863 29.504 ( -3.106 0.316 0.205) 3.129 29.775 ( 2.643 0.926 -5.261) 5.960 30.464 ( 1.282 -0.189 2.347) 2.681 30.597 ( 4.275 -0.845 0.335) 4.370 31.118 ( -0.348 1.377 -3.694) 3.958 31.217 ( 0.172 -0.387 -4.181) 4.202 31.232 ( -2.520 1.797 -2.418) 3.927 31.337 ( -0.809 -1.134 -0.911) 1.665 31.837 ( -0.585 2.009 4.059) 4.567 31.905 ( -0.514 -2.233 8.815) 9.108 31.984 ( 0.923 -0.233 4.354) 4.457 32.042 ( -2.407 0.605 3.231) 4.074 32.884 ( -22.789 -3.238 -39.283) 45.530 33.696 ( 9.310 1.122 -37.239) 38.402 34.943 ( 8.428 2.981 40.398) 41.375 35.220 ( 9.358 -0.468 25.211) 26.896 72.112 ( -0.004 0.014 0.429) 0.429 72.224 ( -0.058 -0.003 -1.214) 1.215 72.315 ( 0.049 0.122 0.162) 0.209 72.320 ( 0.067 -0.362 0.087) 0.379 72.349 ( -0.667 0.417 -0.326) 0.852 72.394 ( 0.183 -0.254 -1.198) 1.239======================= Grid point 72 (18/36) =======================q-point: ( 0.29 0.29 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.730 ( 16.356 17.316 8.431) 25.267 1.841 ( 7.146 4.874 20.964) 22.678 1.960 ( -4.707 -3.374 16.216) 17.219 2.103 ( 0.743 0.630 1.783) 2.031 2.146 ( -12.040 9.793 2.010) 15.650 2.388 ( -2.694 -17.573 -2.521) 17.956 2.583 ( 2.234 0.674 5.803) 6.255 2.664 ( -1.751 -3.453 2.931) 4.856 2.849 ( -0.075 -0.235 -0.516) 0.572 3.218 ( 11.561 10.834 0.034) 15.844 3.385 ( -6.932 4.625 -7.605) 11.281 3.506 ( -0.455 -9.290 -2.705) 9.687 3.568 ( 2.653 4.849 -5.977) 8.141 3.945 ( 1.803 -3.838 -2.075) 4.721 3.958 ( -2.664 0.840 4.675) 5.446 4.031 ( 0.486 2.956 -10.577) 10.993 4.839 ( 3.926 6.011 -7.980) 10.734 4.936 ( -1.265 -1.833 -13.059) 13.247 5.101 ( 3.732 6.186 -4.002) 8.259 5.231 ( -2.299 -4.106 -2.335) 5.254 5.417 ( -0.813 -2.783 6.710) 7.310 5.445 ( -3.047 -0.184 1.634) 3.462 5.522 ( -2.061 -6.636 3.400) 7.736 5.791 ( 1.525 4.055 2.136) 4.830 5.950 ( -2.601 -8.195 6.047) 10.511 6.065 ( -1.887 -0.764 -0.936) 2.240 6.125 ( -0.532 -1.603 1.827) 2.488 6.299 ( 0.334 0.975 -3.391) 3.544 6.421 ( 0.283 1.780 5.757) 6.033 6.444 ( 0.162 -1.450 6.267) 6.435 6.496 ( -1.427 -1.618 10.972) 11.182 6.988 ( 3.391 4.861 2.310) 6.361 7.256 ( 2.186 1.194 10.177) 10.478 7.310 ( -2.620 -0.573 4.960) 5.639 7.727 ( 5.104 7.818 3.154) 9.855 7.927 ( -5.124 -8.575 -0.966) 10.036 10.193 ( 1.797 1.154 4.008) 4.542 10.249 ( -2.469 0.212 4.299) 4.962 10.349 ( 0.080 -2.909 4.785) 5.600 10.700 ( -1.381 4.260 1.552) 4.739 10.712 ( 3.193 -0.717 4.164) 5.296 10.890 ( -1.528 -1.559 -0.128) 2.187 10.935 ( 1.090 1.069 -0.265) 1.549 11.280 ( 4.265 5.856 -7.867) 10.694 11.414 ( -0.646 0.262 -5.409) 5.454 11.559 ( -3.673 -4.979 -0.962) 6.262 11.764 ( 2.285 3.206 -12.636) 13.235 11.859 ( -3.517 -6.743 -8.465) 11.379 12.601 ( -1.463 -1.369 -10.114) 10.310 12.760 ( -0.476 0.279 3.699) 3.740 12.797 ( -0.181 -1.389 4.323) 4.544 12.866 ( 0.399 -1.148 -9.646) 9.722 13.641 ( 1.561 4.793 -8.564) 9.937 13.720 ( -0.771 -2.806 -7.784) 8.310 14.527 ( 1.101 1.727 3.744) 4.268 14.590 ( -2.032 -2.976 2.858) 4.599 14.625 ( 0.442 0.354 4.793) 4.826 15.124 ( 0.669 1.268 -4.002) 4.251 15.384 ( 1.756 1.924 5.554) 6.134 15.431 ( -1.129 -0.655 6.896) 7.019 15.618 ( 0.934 0.346 -0.408) 1.076 15.643 ( -1.142 -1.075 0.418) 1.623 15.762 ( -0.616 -0.854 -0.170) 1.067 15.989 ( 0.876 1.593 -3.232) 3.708 16.279 ( 1.567 0.249 4.080) 4.377 16.304 ( -2.136 -1.360 4.304) 4.994 28.555 ( 0.231 0.855 1.950) 2.142 28.627 ( 1.614 -0.106 -0.179) 1.627 28.636 ( -1.981 0.784 0.279) 2.149 28.671 ( 1.948 0.490 -0.714) 2.132 28.729 ( -1.914 -2.040 -1.601) 3.223 28.823 ( -0.168 -0.108 -1.413) 1.427 29.011 ( 0.134 -0.295 0.558) 0.646 29.014 ( -0.485 -0.200 0.737) 0.905 29.101 ( 0.586 0.596 -0.372) 0.915 29.111 ( -0.121 0.367 -0.327) 0.506 29.145 ( -0.198 -0.418 0.162) 0.490 29.255 ( -0.256 -0.449 -1.025) 1.148 29.313 ( 0.397 0.597 2.299) 2.408 29.522 ( 0.345 2.235 1.589) 2.764 29.545 ( 1.038 -0.684 1.335) 1.824 29.743 ( -0.645 -0.861 -4.441) 4.569 30.459 ( 0.548 0.735 1.075) 1.413 30.515 ( -2.103 -3.211 0.194) 3.843 31.112 ( -0.387 -1.201 -9.402) 9.487 31.236 ( 0.305 3.237 1.685) 3.662 31.285 ( 1.774 -1.207 1.491) 2.613 31.334 ( -0.618 0.968 -5.798) 5.910 31.871 ( 0.905 0.133 12.134) 12.169 31.899 ( -0.026 2.078 3.745) 4.283 31.951 ( -1.011 -2.454 4.576) 5.290 32.084 ( 0.774 1.299 4.747) 4.982 33.213 ( 8.219 14.313 -37.991) 41.421 33.515 ( -5.950 -10.333 -37.096) 38.966 34.915 ( 1.304 2.230 32.456) 32.558 35.054 ( -4.265 -7.355 26.779) 28.096 72.113 ( 0.006 0.009 0.416) 0.417 72.225 ( 0.014 0.025 -1.227) 1.227 72.315 ( -0.044 0.058 0.173) 0.188 72.317 ( -0.001 -0.151 0.168) 0.226 72.365 ( 0.437 0.789 -0.516) 1.039 72.385 ( -0.346 -0.618 -0.832) 1.092======================= Grid point 110 (19/36) =======================q-point: ( 0.00 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.286 ( -0.000 0.000 26.445) 26.445 1.286 ( -0.000 0.000 26.445) 26.445 2.013 ( -0.000 -0.000 -9.548) 9.548 2.013 ( -0.000 -0.000 -9.548) 9.548 2.558 ( 0.000 -0.000 11.465) 11.465 2.558 ( 0.000 0.000 11.465) 11.465 2.630 ( -0.000 -0.000 52.768) 52.768 3.155 ( 0.000 -0.000 28.376) 28.376 3.163 ( 0.000 0.000 -3.073) 3.073 3.163 ( 0.000 0.000 -3.073) 3.073 3.192 ( 0.000 0.000 6.478) 6.478 3.249 ( -0.000 0.000 -17.229) 17.229 3.249 ( -0.000 -0.000 -17.229) 17.229 3.366 ( 0.000 0.000 2.311) 2.311 3.485 ( 0.000 0.000 -16.276) 16.276 3.485 ( 0.000 -0.000 -16.276) 16.276 4.087 ( 0.000 0.000 -10.768) 10.768 4.499 ( 0.000 0.000 -27.437) 27.437 4.833 ( 0.000 0.000 -7.089) 7.089 5.047 ( 0.000 0.000 -18.944) 18.944 5.646 ( 0.000 -0.000 3.249) 3.249 5.646 ( 0.000 0.000 3.249) 3.249 5.855 ( 0.000 0.000 -6.260) 6.260 5.855 ( 0.000 0.000 -6.260) 6.260 6.423 ( -0.000 0.000 4.767) 4.767 6.423 ( 0.000 -0.000 4.767) 4.767 6.470 ( 0.000 0.000 3.232) 3.232 6.470 ( 0.000 0.000 3.232) 3.232 6.815 ( 0.000 -0.000 10.149) 10.149 6.815 ( 0.000 0.000 10.149) 10.149 6.897 ( -0.000 0.000 6.451) 6.451 6.897 ( 0.000 0.000 6.451) 6.451 6.899 ( 0.000 0.000 8.004) 8.004 7.059 ( 0.000 0.000 -0.312) 0.312 7.602 ( 0.000 0.000 25.773) 25.773 8.549 ( 0.000 -0.000 -11.185) 11.185 10.320 ( 0.000 0.000 1.796) 1.796 10.320 ( 0.000 0.000 1.796) 1.796 10.346 ( -0.000 -0.000 1.358) 1.358 10.346 ( 0.000 0.000 1.358) 1.358 10.666 ( -0.000 0.000 -13.053) 13.053 10.762 ( -0.000 0.000 -12.246) 12.246 10.877 ( 0.000 0.000 5.446) 5.446 10.877 ( 0.000 -0.000 5.446) 5.446 11.164 ( 0.000 -0.000 -6.575) 6.575 11.164 ( -0.000 0.000 -6.575) 6.575 12.762 ( 0.000 0.000 -4.643) 4.643 12.762 ( -0.000 0.000 -4.643) 4.643 12.769 ( -0.000 0.000 -4.668) 4.668 12.769 ( 0.000 -0.000 -4.668) 4.668 12.850 ( 0.000 0.000 13.793) 13.793 13.042 ( -0.000 0.000 2.248) 2.248 13.192 ( 0.000 0.000 6.767) 6.767 13.628 ( 0.000 0.000 -9.356) 9.356 14.622 ( -0.000 0.000 5.186) 5.186 14.622 ( -0.000 -0.000 5.186) 5.186 14.898 ( 0.000 0.000 -6.842) 6.842 14.898 ( 0.000 -0.000 -6.842) 6.842 15.341 ( -0.000 0.000 8.795) 8.795 15.632 ( 0.000 0.000 4.418) 4.418 15.632 ( 0.000 0.000 4.418) 4.418 15.775 ( 0.000 -0.000 -10.174) 10.174 15.809 ( -0.000 0.000 -3.573) 3.573 15.809 ( 0.000 0.000 -3.573) 3.573 16.115 ( 0.000 -0.000 2.362) 2.362 16.206 ( -0.000 -0.000 -0.998) 0.998 28.539 ( 0.000 0.000 1.530) 1.530 28.539 ( 0.000 -0.000 1.530) 1.530 28.620 ( 0.000 0.000 -2.009) 2.009 28.620 ( -0.000 0.000 -2.009) 2.009 28.805 ( 0.000 0.000 2.155) 2.155 28.878 ( 0.000 0.000 -1.041) 1.041 29.043 ( 0.000 0.000 0.252) 0.252 29.043 ( 0.000 0.000 0.252) 0.252 29.052 ( 0.000 0.000 0.011) 0.011 29.052 ( 0.000 0.000 0.011) 0.011 29.281 ( 0.000 0.000 -0.264) 0.264 29.282 ( 0.000 -0.000 0.753) 0.753 29.282 ( 0.000 -0.000 0.753) 0.753 29.294 ( -0.000 0.000 -0.738) 0.738 29.312 ( -0.000 -0.000 -0.518) 0.518 29.312 ( 0.000 -0.000 -0.518) 0.518 30.683 ( 0.000 0.000 7.880) 7.880 30.916 ( 0.000 0.000 1.970) 1.970 31.040 ( 0.000 -0.000 0.093) 0.093 31.040 ( 0.000 0.000 0.093) 0.093 31.085 ( 0.000 0.000 -1.797) 1.797 31.085 ( 0.000 0.000 -1.797) 1.797 31.814 ( 0.000 -0.000 13.411) 13.411 31.913 ( 0.000 0.000 0.973) 0.973 31.913 ( 0.000 -0.000 0.973) 0.973 31.925 ( 0.000 0.000 0.479) 0.479 31.925 ( -0.000 0.000 0.479) 0.479 33.094 ( 0.000 0.000 -39.659) 39.659 36.080 ( -0.000 0.000 20.307) 20.307 36.637 ( 0.000 -0.000 -6.355) 6.355 72.129 ( 0.000 0.000 1.030) 1.030 72.192 ( -0.000 0.000 -1.629) 1.629 72.319 ( 0.000 0.000 0.092) 0.092 72.319 ( -0.000 0.000 0.092) 0.092 72.327 ( 0.000 0.000 -0.260) 0.260 72.327 ( 0.000 0.000 -0.260) 0.260======================= Grid point 111 (20/36) =======================q-point: ( 0.14 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.286 ( 0.354 1.133 26.351) 26.378 1.543 ( 19.805 10.463 19.896) 29.959 2.016 ( 0.331 0.373 -8.692) 8.706 2.078 ( 4.896 2.687 -7.128) 9.055 2.476 ( -4.053 -3.097 23.384) 23.934 2.605 ( 1.782 2.858 8.095) 8.768 2.729 ( 4.772 1.163 31.605) 31.985 2.934 ( -11.309 -0.408 -0.606) 11.333 2.976 ( -4.656 -9.157 7.861) 12.936 3.058 ( -7.389 -3.638 -0.198) 8.238 3.218 ( 4.373 1.353 -1.354) 4.774 3.298 ( 0.306 1.858 -8.511) 8.716 3.442 ( 2.208 1.603 -18.217) 18.420 3.514 ( 4.264 5.867 -1.895) 7.497 3.527 ( 15.383 5.098 3.875) 16.663 3.689 ( 11.129 6.275 -6.931) 14.535 4.138 ( 4.636 2.685 -12.928) 13.994 4.509 ( 0.951 0.557 -26.651) 26.674 4.815 ( -0.891 -0.519 -5.256) 5.357 5.089 ( 3.688 2.125 -17.550) 18.058 5.607 ( -3.143 -1.506 3.647) 5.045 5.639 ( -0.864 -0.873 4.265) 4.439 5.807 ( -3.559 -1.944 -5.015) 6.450 5.888 ( 2.232 1.267 -7.030) 7.484 6.370 ( -4.148 -3.151 4.435) 6.841 6.382 ( -6.695 -1.218 4.092) 7.941 6.398 ( -3.250 -3.926 4.412) 6.741 6.459 ( -1.271 -0.593 2.272) 2.670 6.665 ( -7.593 -5.470 8.315) 12.518 6.725 ( -6.681 -2.249 4.498) 8.362 6.839 ( 0.814 1.445 8.222) 8.388 6.874 ( -1.079 -2.234 7.770) 8.157 7.142 ( 11.389 6.249 8.177) 15.350 7.237 ( 11.287 6.997 2.861) 13.585 7.560 ( -2.343 -1.385 24.217) 24.370 8.432 ( -9.347 -5.396 -10.436) 15.013 10.290 ( -1.722 -0.729 3.293) 3.787 10.342 ( 2.575 -0.367 4.334) 5.054 10.393 ( 1.266 3.910 -0.526) 4.143 10.437 ( 6.754 2.211 1.279) 7.220 10.678 ( 1.522 0.870 -11.194) 11.331 10.739 ( -0.320 0.076 -8.306) 8.313 10.890 ( 1.098 0.321 4.478) 4.622 10.961 ( 5.318 3.281 0.713) 6.289 11.179 ( 1.480 0.424 -6.586) 6.764 11.219 ( 4.462 2.945 -8.063) 9.674 12.442 ( -18.767 -10.578 1.229) 21.578 12.558 ( -19.203 -11.466 -4.938) 22.905 12.722 ( -3.282 -3.478 -5.631) 7.387 12.738 ( -2.955 0.000 -5.570) 6.306 12.931 ( -4.987 -2.411 8.309) 9.986 12.973 ( 2.400 0.947 7.304) 7.746 13.239 ( 3.916 2.233 2.934) 5.379 13.616 ( -0.951 -0.556 -9.703) 9.766 14.612 ( -0.698 -0.430 4.908) 4.976 14.639 ( 1.410 0.850 5.310) 5.559 14.832 ( -4.707 -2.674 -4.605) 7.108 14.912 ( 1.173 0.643 -6.586) 6.721 15.359 ( 1.630 0.947 6.825) 7.081 15.469 ( -4.462 -2.577 2.753) 5.842 15.640 ( 0.685 0.364 4.068) 4.141 15.780 ( -2.396 -1.134 -1.614) 3.104 15.808 ( 0.091 -0.299 -3.060) 3.076 15.883 ( 1.549 1.014 -5.627) 5.924 16.181 ( 4.966 2.902 3.187) 6.576 16.320 ( 7.330 4.196 -1.718) 8.619 28.537 ( 0.706 -0.762 1.630) 1.933 28.544 ( 0.134 1.268 1.946) 2.327 28.631 ( 0.825 0.580 -2.264) 2.478 28.655 ( 1.731 0.892 -2.768) 3.385 28.786 ( -1.390 -0.801 1.420) 2.142 28.854 ( -1.777 -1.055 -1.331) 2.458 29.042 ( -0.079 -0.059 0.268) 0.286 29.045 ( -0.030 -0.186 0.280) 0.337 29.057 ( -0.214 0.790 -0.073) 0.822 29.061 ( 1.174 -0.113 -0.163) 1.191 29.230 ( -1.450 -1.096 1.705) 2.492 29.283 ( -0.187 -0.053 -0.760) 0.785 29.295 ( 0.310 0.540 1.322) 1.462 29.334 ( 4.450 2.287 1.188) 5.143 29.362 ( 3.418 2.388 -0.702) 4.228 29.461 ( 8.633 4.776 -6.991) 12.092 30.651 ( -2.650 -1.545 6.890) 7.542 30.822 ( -5.794 -3.410 2.401) 7.139 31.072 ( 0.367 1.081 -0.474) 1.236 31.091 ( 2.412 -0.241 -2.405) 3.415 31.120 ( 2.042 2.654 -1.356) 3.613 31.148 ( 7.142 3.475 -3.121) 8.534 31.813 ( 1.917 1.213 6.960) 7.321 31.914 ( 1.086 0.549 2.002) 2.343 31.949 ( 3.444 -0.847 1.632) 3.904 31.951 ( 0.871 3.330 0.563) 3.488 32.011 ( 6.041 3.472 3.754) 7.914 33.071 ( -2.071 -1.195 -38.495) 38.570 35.991 ( -7.384 -4.262 18.580) 20.443 36.342 ( -22.163 -12.797 5.102) 26.096 72.129 ( -0.038 -0.022 1.014) 1.015 72.191 ( -0.059 -0.034 -1.630) 1.631 72.319 ( 0.030 -0.051 0.142) 0.153 72.321 ( 0.164 0.203 0.168) 0.310 72.328 ( 0.136 0.030 -0.284) 0.316 72.341 ( 0.993 0.581 -0.867) 1.441======================= Grid point 112 (21/36) =======================q-point: ( 0.29 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.349 ( 3.007 5.756 22.913) 23.816 1.963 ( 11.153 2.581 2.204) 11.658 2.069 ( 8.315 4.815 -0.653) 9.631 2.182 ( 4.254 0.860 -2.810) 5.171 2.368 ( -3.650 -5.422 18.314) 19.445 2.554 ( -6.991 -0.954 -2.565) 7.508 2.720 ( -9.056 3.860 3.243) 10.365 2.823 ( 5.020 0.771 10.499) 11.663 2.916 ( 2.589 -6.405 16.531) 17.916 3.105 ( 7.057 6.540 10.499) 14.241 3.276 ( -1.202 -0.952 -5.369) 5.583 3.318 ( 2.082 3.338 -3.284) 5.125 3.494 ( 3.466 1.486 -14.450) 14.934 3.588 ( 0.989 -0.070 3.108) 3.262 3.775 ( 4.708 5.928 1.187) 7.662 3.971 ( 14.833 4.838 -4.359) 16.200 4.281 ( 6.716 4.310 -16.333) 18.178 4.535 ( 0.710 0.555 -25.058) 25.075 4.847 ( 4.968 2.767 0.228) 5.691 5.208 ( 6.170 3.499 -12.282) 14.183 5.532 ( -3.209 -1.099 3.626) 4.966 5.574 ( -4.346 -2.773 5.297) 7.392 5.742 ( -1.345 -1.799 -1.857) 2.915 5.924 ( -0.326 1.103 -6.645) 6.744 6.207 ( -10.552 -7.357 7.436) 14.858 6.244 ( -6.488 -1.431 2.370) 7.054 6.252 ( -5.447 -3.695 2.683) 7.108 6.404 ( -3.415 -3.372 -0.295) 4.808 6.542 ( -2.756 -2.109 6.035) 6.962 6.596 ( -5.521 -1.853 2.990) 6.547 6.834 ( 1.661 -4.227 10.035) 11.015 6.878 ( -0.948 4.507 5.854) 7.448 7.369 ( 9.176 3.104 9.340) 13.456 7.509 ( 9.691 8.867 4.973) 14.045 7.543 ( 1.733 -0.353 17.204) 17.294 8.184 ( -11.122 -6.428 -7.833) 15.046 10.249 ( -2.140 -0.764 4.062) 4.654 10.352 ( 0.367 -3.628 0.446) 3.674 10.471 ( 1.235 8.411 2.772) 8.942 10.565 ( 7.133 -1.299 3.163) 7.910 10.730 ( 3.067 1.116 -4.750) 5.763 10.794 ( 3.266 4.239 -4.808) 7.194 10.912 ( 0.938 0.274 1.469) 1.764 11.053 ( 1.637 1.368 0.049) 2.134 11.218 ( 3.127 -0.671 -7.165) 7.846 11.353 ( 5.560 4.797 -11.125) 13.330 11.990 ( -19.109 -13.533 -1.482) 23.462 12.047 ( -21.923 -9.476 -3.431) 24.129 12.618 ( -3.096 -4.512 -5.581) 7.816 12.686 ( -2.813 -0.126 -7.459) 7.973 12.855 ( -3.037 -0.612 7.159) 7.800 12.974 ( -1.024 -0.918 6.362) 6.509 13.334 ( 3.957 2.075 -2.867) 5.309 13.585 ( -1.755 -1.072 -9.729) 9.944 14.601 ( -0.161 -0.102 4.439) 4.443 14.680 ( 1.797 1.164 5.733) 6.120 14.736 ( -3.276 -1.772 -1.360) 3.965 14.944 ( 1.509 0.779 -5.848) 6.089 15.413 ( 2.719 1.883 4.491) 5.578 15.456 ( 2.194 0.937 1.519) 2.828 15.656 ( 0.667 0.105 3.011) 3.086 15.716 ( -3.423 -1.440 0.424) 3.738 15.808 ( 0.342 -0.500 -2.075) 2.161 15.868 ( -1.991 -0.769 -3.578) 4.166 16.301 ( 4.798 3.046 4.947) 7.535 16.438 ( 2.758 1.319 1.030) 3.226 28.550 ( 1.711 -0.734 2.180) 2.867 28.572 ( 1.004 2.221 1.613) 2.923 28.649 ( -0.194 0.570 -1.543) 1.656 28.676 ( 0.849 0.105 -1.318) 1.571 28.756 ( -1.262 -0.600 -0.524) 1.492 28.807 ( -2.006 -1.607 -1.781) 3.127 29.031 ( -0.842 -0.164 0.279) 0.902 29.046 ( 0.306 -0.591 -0.379) 0.765 29.060 ( 0.023 0.578 0.417) 0.713 29.081 ( 1.030 0.142 -0.588) 1.194 29.205 ( -0.572 -0.797 1.740) 1.998 29.269 ( -0.693 -0.777 -1.178) 1.572 29.314 ( 0.484 1.148 2.387) 2.692 29.443 ( 3.412 1.843 -0.743) 3.949 29.461 ( 5.299 4.315 1.004) 6.907 29.612 ( 4.191 1.873 -7.359) 8.674 30.580 ( -3.047 -1.860 4.757) 5.947 30.692 ( -5.134 -3.360 1.226) 6.257 31.072 ( -1.772 1.233 -1.409) 2.579 31.093 ( 0.169 -2.379 -2.884) 3.742 31.192 ( 2.787 2.610 0.150) 3.821 31.316 ( 6.643 3.310 -0.847) 7.470 31.860 ( 0.648 0.782 1.062) 1.469 31.974 ( 1.926 1.379 -0.900) 2.534 32.022 ( 4.061 2.032 2.056) 4.984 32.050 ( 7.340 3.914 -0.377) 8.327 32.170 ( 8.852 5.131 2.738) 10.591 32.998 ( -4.431 -2.546 -35.454) 35.820 35.771 ( -12.335 -7.059 16.427) 21.722 35.838 ( -17.306 -10.055 15.901) 25.562 72.128 ( -0.034 -0.020 0.989) 0.990 72.191 ( -0.003 -0.002 -1.687) 1.687 72.319 ( 0.057 -0.060 0.234) 0.249 72.327 ( 0.106 0.406 0.222) 0.475 72.331 ( 0.238 -0.127 -0.259) 0.374 72.362 ( 0.657 0.391 -1.312) 1.519======================= Grid point 113 (22/36) =======================q-point: ( 0.43 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.460 ( 2.113 4.447 17.436) 18.117 2.014 ( 0.217 0.174 -3.608) 3.619 2.205 ( 0.953 0.789 1.278) 1.778 2.243 ( 0.542 -0.670 5.180) 5.251 2.269 ( 1.063 -6.433 0.267) 6.526 2.469 ( -2.292 -0.242 -8.948) 9.240 2.758 ( 2.095 11.572 11.364) 16.353 2.846 ( 0.682 -3.615 13.853) 14.333 2.981 ( 7.002 -2.975 12.631) 14.745 3.131 ( -7.277 1.191 7.311) 10.384 3.339 ( 3.161 4.074 6.600) 8.375 3.396 ( 6.194 0.978 -6.345) 8.921 3.542 ( -4.238 -2.672 3.195) 5.942 3.564 ( 2.086 1.024 -10.298) 10.557 3.858 ( 0.979 2.262 0.854) 2.608 4.199 ( 6.825 1.115 -6.455) 9.460 4.405 ( 2.878 2.486 -18.365) 18.754 4.532 ( -0.811 -0.207 -23.228) 23.243 5.024 ( 8.061 4.323 5.459) 10.652 5.305 ( 1.037 0.773 -2.255) 2.600 5.489 ( -1.902 -1.241 5.779) 6.209 5.512 ( 0.522 1.212 0.985) 1.646 5.710 ( 0.247 -1.924 -0.842) 2.115 5.848 ( -7.592 -2.102 -1.211) 7.970 6.026 ( -2.181 -1.452 3.907) 4.705 6.116 ( -4.237 -2.862 1.379) 5.296 6.184 ( -1.731 0.587 0.629) 1.933 6.304 ( -2.087 -3.609 -1.994) 4.621 6.501 ( -1.150 0.036 3.438) 3.626 6.519 ( -1.763 -1.039 2.577) 3.291 6.840 ( 2.176 -2.222 10.298) 10.757 6.891 ( -1.620 2.813 4.183) 5.294 7.497 ( 2.958 1.326 13.541) 13.923 7.592 ( 3.147 -0.052 8.544) 9.105 7.695 ( 3.369 4.094 6.093) 8.077 7.982 ( -5.304 -3.214 -4.288) 7.540 10.214 ( -0.984 -0.344 4.217) 4.344 10.314 ( -0.755 -1.598 -2.361) 2.949 10.583 ( 1.507 7.079 6.459) 9.701 10.646 ( 4.919 -3.618 5.510) 8.224 10.774 ( 0.451 -0.377 -1.241) 1.373 10.882 ( 1.907 2.734 4.077) 5.266 10.928 ( -0.010 1.573 -3.957) 4.258 11.047 ( -1.045 -1.425 -0.329) 1.798 11.285 ( 5.892 0.206 -9.366) 11.067 11.440 ( -2.699 2.818 -15.977) 16.446 11.605 ( -8.131 -9.603 -1.667) 12.693 11.734 ( -8.148 -1.090 -7.015) 10.807 12.556 ( -0.263 -2.000 -5.429) 5.792 12.643 ( -1.702 -0.160 -9.315) 9.471 12.810 ( -1.476 -0.173 6.494) 6.662 12.951 ( -0.561 -0.311 5.251) 5.290 13.404 ( 2.077 0.965 -7.330) 7.679 13.543 ( -1.487 -0.852 -8.791) 8.957 14.602 ( 0.127 0.113 3.957) 3.960 14.688 ( -1.109 -0.593 0.526) 1.363 14.712 ( 0.785 0.526 6.160) 6.232 14.970 ( 0.700 0.358 -5.171) 5.231 15.472 ( 1.567 1.408 4.250) 4.743 15.521 ( 3.094 1.116 0.827) 3.392 15.640 ( -2.564 -1.620 0.567) 3.086 15.662 ( -0.588 0.086 1.686) 1.787 15.810 ( 0.461 -0.555 -1.356) 1.536 15.831 ( -1.288 -0.097 -2.135) 2.495 16.390 ( 2.446 1.858 5.722) 6.495 16.455 ( -0.360 -0.656 3.246) 3.331 28.579 ( 1.743 0.105 2.852) 3.344 28.611 ( 1.070 1.177 0.972) 1.864 28.629 ( -1.469 -0.332 0.939) 1.775 28.702 ( 1.252 0.724 -1.761) 2.279 28.730 ( -1.222 -0.037 -1.245) 1.745 28.761 ( -1.190 -1.626 -2.417) 3.147 29.018 ( -0.396 -0.090 0.344) 0.532 29.044 ( 0.009 -0.165 -0.883) 0.898 29.067 ( 0.257 0.086 0.612) 0.669 29.096 ( 0.466 0.137 -0.925) 1.045 29.192 ( -0.206 -0.348 1.462) 1.516 29.251 ( -0.477 -0.413 -1.181) 1.339 29.328 ( 0.179 0.469 2.700) 2.746 29.494 ( 1.084 0.797 -2.367) 2.722 29.581 ( 3.527 3.220 1.258) 4.939 29.647 ( -0.131 -0.930 -3.020) 3.163 30.528 ( -1.189 -0.721 3.015) 3.320 30.598 ( -2.281 -1.685 -0.178) 2.842 31.042 ( -1.385 -0.011 -1.584) 2.104 31.082 ( 0.174 -0.707 -1.930) 2.062 31.247 ( 1.114 1.108 1.483) 2.161 31.416 ( 2.397 1.100 2.435) 3.590 31.868 ( 0.050 0.141 1.515) 1.522 32.004 ( 0.633 0.468 -0.718) 1.066 32.096 ( 2.003 1.306 2.072) 3.164 32.155 ( 1.971 0.975 5.445) 5.872 32.406 ( 8.657 4.816 -12.310) 15.801 32.883 ( -4.633 -2.630 -32.036) 32.476 35.497 ( -6.948 -3.982 19.677) 21.244 35.622 ( -4.695 -2.741 12.611) 13.733 72.127 ( -0.011 -0.006 0.978) 0.978 72.191 ( 0.009 0.005 -1.733) 1.733 72.319 ( 0.028 -0.024 0.299) 0.302 72.332 ( -0.091 0.500 0.116) 0.521 72.333 ( 0.238 -0.382 -0.117) 0.465 72.371 ( 0.179 0.110 -1.307) 1.324======================= Grid point 118 (23/36) =======================q-point: ( 0.14 0.14 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.361 ( 7.023 5.865 23.352) 25.080 1.854 ( 6.154 18.594 11.964) 22.951 2.034 ( 1.803 0.979 -7.342) 7.623 2.156 ( 1.983 5.138 -3.706) 6.638 2.394 ( -4.866 -4.782 20.401) 21.512 2.639 ( 5.869 -0.943 2.621) 6.497 2.673 ( -6.729 -9.335 -1.031) 11.554 2.841 ( 0.884 -0.628 22.506) 22.532 2.980 ( -6.314 4.748 3.617) 8.689 3.009 ( 5.404 1.945 9.013) 10.687 3.273 ( 1.978 2.663 -0.479) 3.351 3.305 ( 1.895 -0.376 -4.831) 5.203 3.499 ( 2.570 5.065 -16.831) 17.764 3.563 ( 1.046 2.296 0.823) 2.654 3.774 ( 10.198 6.000 1.415) 11.916 3.833 ( 0.240 12.853 -3.412) 13.300 4.246 ( 4.649 7.737 -15.376) 17.830 4.528 ( 0.722 1.099 -25.507) 25.540 4.824 ( 1.572 2.818 -1.583) 3.594 5.171 ( 3.387 5.940 -14.122) 15.691 5.540 ( -1.975 -4.179 3.769) 5.965 5.639 ( -0.404 -0.289 5.884) 5.905 5.710 ( -3.785 -5.923 -2.926) 7.614 5.936 ( 1.708 2.000 -7.494) 7.942 6.225 ( -6.033 -10.410 5.820) 13.366 6.296 ( -2.997 -4.786 3.290) 6.535 6.331 ( -2.672 -6.643 3.249) 7.862 6.401 ( -3.990 -4.634 0.842) 6.173 6.557 ( -2.469 -3.404 6.690) 7.902 6.661 ( -1.549 -5.555 1.810) 6.044 6.794 ( -1.997 0.362 10.489) 10.684 6.902 ( 2.154 1.260 7.555) 7.957 7.335 ( 3.180 11.179 8.444) 14.366 7.408 ( 7.947 7.757 5.515) 12.399 7.544 ( 0.524 1.585 18.371) 18.446 8.252 ( -6.641 -11.505 -8.796) 15.932 10.284 ( 0.713 -1.734 4.047) 4.460 10.332 ( -3.699 2.161 2.523) 4.972 10.440 ( 5.467 -1.286 1.665) 5.858 10.542 ( 1.053 8.346 1.349) 8.519 10.731 ( 0.784 4.196 -5.886) 7.271 10.761 ( 4.554 2.492 -6.645) 8.433 10.896 ( -0.450 0.315 2.320) 2.384 11.037 ( 2.007 2.746 0.145) 3.404 11.232 ( -0.175 4.923 -6.220) 7.934 11.291 ( 4.601 3.731 -10.857) 12.368 12.088 ( -12.961 -21.748 0.410) 25.321 12.223 ( -11.253 -21.195 -4.100) 24.345 12.607 ( -4.924 -5.638 -5.212) 9.121 12.706 ( -0.972 -3.002 -6.916) 7.601 12.885 ( -0.272 -2.170 6.992) 7.326 12.978 ( -0.849 -0.694 6.771) 6.859 13.307 ( 2.149 3.988 -1.290) 4.710 13.599 ( -0.703 -1.134 -9.729) 9.820 14.601 ( -0.259 -0.408 4.649) 4.674 14.670 ( 1.311 2.093 5.476) 6.008 14.756 ( -2.203 -4.010 -1.978) 4.984 14.939 ( 1.044 1.948 -6.202) 6.584 15.389 ( 1.265 1.968 4.931) 5.458 15.453 ( 0.858 1.715 1.883) 2.688 15.652 ( 0.208 0.657 3.567) 3.633 15.735 ( -1.408 -3.187 -0.266) 3.494 15.802 ( -0.733 -0.315 -1.874) 2.037 15.887 ( -0.179 -0.714 -4.437) 4.498 16.268 ( 3.071 4.971 4.522) 7.389 16.414 ( 1.970 3.752 0.261) 4.246 28.538 ( -0.166 1.244 2.077) 2.427 28.577 ( 1.798 1.612 1.446) 2.814 28.639 ( 0.673 0.282 -2.174) 2.294 28.670 ( -0.223 0.220 -1.131) 1.174 28.762 ( -0.745 -1.377 0.013) 1.566 28.822 ( -1.311 -1.806 -1.613) 2.754 29.033 ( -0.062 -0.622 0.222) 0.664 29.041 ( -0.747 -0.392 -0.218) 0.871 29.066 ( 0.990 0.613 0.183) 1.179 29.076 ( -0.111 0.997 -0.275) 1.040 29.203 ( -1.100 -1.243 1.770) 2.427 29.272 ( -0.797 -0.776 -1.282) 1.697 29.317 ( 1.423 0.997 2.312) 2.892 29.412 ( 2.370 4.537 0.816) 5.184 29.431 ( 3.651 4.507 -0.252) 5.806 29.585 ( 2.852 5.724 -8.300) 10.478 30.596 ( -2.167 -3.614 5.330) 6.794 30.719 ( -3.786 -6.058 1.632) 7.328 31.076 ( -0.060 -1.921 -2.700) 3.314 31.123 ( -1.097 2.359 -2.513) 3.617 31.157 ( 3.651 2.618 0.043) 4.493 31.274 ( 3.712 7.332 -1.270) 8.316 31.866 ( 2.282 2.933 0.465) 3.745 31.937 ( 0.365 0.911 1.397) 1.707 31.999 ( 3.749 7.517 -0.483) 8.414 32.028 ( 2.517 4.135 1.316) 5.017 32.111 ( 3.963 6.735 5.045) 9.302 33.022 ( -2.220 -3.857 -36.378) 36.649 35.841 ( -5.778 -10.052 16.097) 19.838 35.955 ( -12.875 -22.256 15.056) 29.795 72.128 ( -0.020 -0.036 0.994) 0.995 72.191 ( -0.008 -0.015 -1.670) 1.670 72.319 ( -0.076 0.072 0.182) 0.211 72.323 ( 0.217 0.017 0.264) 0.343 72.333 ( 0.129 0.401 -0.309) 0.523 72.356 ( 0.433 0.727 -1.241) 1.502======================= Grid point 119 (24/36) =======================q-point: ( 0.29 0.14 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.590 ( 2.985 16.510 15.686) 22.969 2.015 ( 2.518 3.227 0.103) 4.094 2.094 ( 3.658 -1.165 0.403) 3.861 2.210 ( -0.319 1.688 -1.153) 2.069 2.266 ( -3.350 -3.672 10.053) 11.214 2.517 ( -3.553 -4.540 -7.149) 9.184 2.757 ( 5.880 0.786 10.150) 11.757 2.837 ( 1.227 -1.259 18.839) 18.921 2.926 ( -3.131 5.808 4.221) 7.833 3.224 ( 11.187 5.557 8.036) 14.853 3.265 ( -4.160 1.138 2.179) 4.832 3.363 ( 1.768 1.822 1.482) 2.940 3.549 ( -1.883 -1.213 2.367) 3.259 3.612 ( 1.246 6.809 -15.650) 17.113 3.898 ( -1.133 3.908 -0.951) 4.179 3.991 ( 10.985 -1.164 -3.082) 11.469 4.406 ( 3.955 6.807 -17.786) 19.450 4.539 ( -0.120 -0.327 -23.901) 23.904 4.955 ( 6.658 8.206 3.813) 11.234 5.285 ( 2.698 2.910 -5.770) 7.003 5.482 ( -0.502 -2.004 2.283) 3.079 5.580 ( -4.798 1.925 4.919) 7.136 5.649 ( 2.273 -4.916 1.330) 5.577 5.965 ( -2.434 1.648 -7.175) 7.754 5.979 ( -5.976 -13.238 7.600) 16.393 6.186 ( -5.877 -3.557 2.972) 7.485 6.243 ( 0.706 -9.474 -1.595) 9.633 6.251 ( -5.104 -0.434 0.195) 5.126 6.522 ( -0.660 0.046 4.874) 4.918 6.578 ( -3.936 -0.765 2.371) 4.658 6.779 ( 0.793 -1.330 11.406) 11.511 6.961 ( 0.509 4.056 3.598) 5.446 7.458 ( 2.897 4.477 12.065) 13.191 7.519 ( 2.974 -1.016 13.041) 13.414 7.680 ( 5.902 7.253 4.254) 10.273 8.031 ( -6.506 -8.055 -5.664) 11.802 10.260 ( -2.908 1.136 3.943) 5.030 10.299 ( -0.198 -1.331 0.049) 1.346 10.516 ( 5.054 -2.759 4.986) 7.617 10.643 ( 1.474 8.682 3.221) 9.377 10.786 ( 0.571 3.976 -0.094) 4.018 10.883 ( 1.269 3.584 -3.290) 5.028 10.912 ( 4.661 0.431 -0.323) 4.692 11.055 ( -1.031 -0.864 0.169) 1.356 11.245 ( -1.179 2.107 -7.995) 8.352 11.419 ( 5.699 1.795 -12.528) 13.880 11.675 ( -12.012 -14.223 -2.713) 18.813 11.865 ( -10.940 -10.272 -6.260) 16.260 12.486 ( -0.660 -7.140 -5.859) 9.260 12.658 ( -1.245 -2.370 -9.796) 10.155 12.862 ( -1.955 0.881 6.759) 7.091 12.955 ( -0.428 -0.820 5.998) 6.069 13.379 ( 2.353 2.628 -5.419) 6.466 13.567 ( -1.797 -1.117 -9.704) 9.932 14.600 ( 0.205 0.207 4.194) 4.205 14.690 ( -1.086 -2.220 0.892) 2.628 14.717 ( 0.694 1.930 5.449) 5.822 14.977 ( 0.585 2.344 -5.579) 6.080 15.445 ( 2.840 1.799 3.646) 4.959 15.506 ( 1.475 3.472 1.759) 4.162 15.643 ( -0.966 -1.967 1.809) 2.842 15.683 ( -1.477 -1.549 0.649) 2.237 15.785 ( -0.089 -1.250 -0.336) 1.297 15.875 ( -1.192 1.309 -3.756) 4.152 16.360 ( 3.110 2.419 5.231) 6.549 16.442 ( 0.038 -0.938 3.212) 3.346 28.563 ( 0.993 1.853 2.190) 3.036 28.613 ( 0.465 1.590 0.903) 1.886 28.652 ( -1.035 0.015 0.963) 1.414 28.669 ( 2.243 -0.786 -1.349) 2.733 28.737 ( -0.810 -1.348 -0.836) 1.781 28.781 ( -1.784 -0.557 -2.203) 2.889 29.025 ( -0.581 -0.440 0.034) 0.729 29.030 ( 0.377 -0.726 -0.060) 0.820 29.076 ( -0.329 0.807 -0.200) 0.894 29.090 ( 0.588 0.619 -0.570) 1.027 29.178 ( -0.102 -1.536 1.333) 2.036 29.248 ( -0.518 -1.328 -1.490) 2.062 29.347 ( 0.140 1.916 3.099) 3.646 29.489 ( 1.970 2.923 -0.468) 3.556 29.545 ( 4.258 3.190 0.560) 5.350 29.640 ( 0.157 0.603 -5.207) 5.245 30.528 ( -1.363 -2.928 3.172) 4.527 30.602 ( -2.782 -4.943 0.348) 5.683 31.034 ( -1.021 -3.108 -2.462) 4.094 31.125 ( -1.473 2.662 -3.556) 4.680 31.247 ( 2.286 3.326 2.162) 4.578 31.382 ( 2.885 2.656 3.557) 5.294 31.900 ( -1.229 2.974 0.552) 3.265 31.977 ( 2.740 0.009 1.215) 2.997 32.105 ( 1.406 3.975 3.708) 5.615 32.124 ( 2.586 3.176 1.209) 4.271 32.316 ( 9.446 10.081 -9.534) 16.785 32.919 ( -4.260 -5.561 -32.862) 33.600 35.582 ( -9.770 -9.841 18.850) 23.401 35.648 ( -4.987 -8.801 13.768) 17.085 72.127 ( -0.016 -0.007 0.977) 0.977 72.191 ( 0.009 0.017 -1.723) 1.723 72.319 ( -0.002 0.062 0.291) 0.298 72.326 ( 0.193 -0.183 0.274) 0.382 72.339 ( -0.030 0.639 -0.345) 0.727 72.366 ( 0.308 0.049 -1.259) 1.297======================= Grid point 120 (25/36) =======================q-point: ( 0.43 0.14 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.651 ( -12.856 13.127 12.959) 22.484 2.054 ( -1.858 3.111 -1.965) 4.122 2.189 ( 4.718 -0.582 -0.842) 4.828 2.225 ( 1.140 -1.011 5.396) 5.607 2.230 ( 5.571 1.226 0.773) 5.757 2.435 ( 0.133 -5.916 -7.842) 9.824 2.754 ( -4.780 -2.261 14.026) 14.989 2.864 ( 1.277 0.324 13.050) 13.116 2.996 ( 5.757 -1.224 8.134) 10.040 3.179 ( -8.712 6.611 12.034) 16.261 3.363 ( -2.175 0.329 -5.443) 5.870 3.453 ( 8.080 3.756 7.779) 11.828 3.464 ( -4.416 -4.083 0.231) 6.019 3.661 ( -3.660 6.116 -11.929) 13.897 3.878 ( -2.541 -0.210 0.403) 2.581 4.118 ( 7.485 -7.220 -5.604) 11.813 4.477 ( -1.904 3.036 -19.447) 19.775 4.526 ( -0.302 -0.258 -22.754) 22.758 5.106 ( -1.228 3.333 6.014) 6.985 5.293 ( 0.448 -1.876 1.366) 2.364 5.473 ( -0.652 0.143 4.082) 4.136 5.551 ( -1.387 2.224 3.763) 4.586 5.685 ( 3.008 -1.319 1.197) 3.495 5.790 ( -0.908 -2.006 0.822) 2.350 5.953 ( 2.012 -3.257 -1.246) 4.026 6.078 ( 0.818 -4.145 -2.695) 5.011 6.183 ( -0.288 0.092 1.991) 2.013 6.263 ( 2.797 0.084 -1.016) 2.977 6.516 ( -2.178 1.182 3.307) 4.132 6.527 ( -0.333 1.492 3.036) 3.399 6.793 ( 2.544 -2.141 10.866) 11.363 6.973 ( -4.198 4.570 2.771) 6.796 7.513 ( 0.010 -0.046 13.848) 13.849 7.553 ( 3.418 -2.919 9.445) 10.460 7.764 ( -3.124 2.365 3.740) 5.417 7.924 ( 1.698 -2.234 -3.229) 4.278 10.233 ( -1.584 1.760 3.855) 4.524 10.303 ( 1.442 0.272 -1.701) 2.247 10.531 ( 0.383 -4.701 7.918) 9.216 10.751 ( 0.251 6.861 5.626) 8.877 10.808 ( -1.510 3.113 0.853) 3.563 10.873 ( -1.822 -2.693 2.781) 4.279 10.971 ( -2.817 1.365 -0.530) 3.175 11.029 ( 0.926 0.547 -4.398) 4.528 11.294 ( 7.328 -1.549 -12.062) 14.198 11.408 ( -7.508 -2.783 -8.837) 11.925 11.559 ( 7.062 3.938 -9.303) 12.326 11.667 ( -3.201 -5.283 -6.063) 8.655 12.459 ( 4.847 -6.246 -5.925) 9.880 12.631 ( 0.479 -1.098 -10.931) 10.996 12.841 ( -2.290 2.803 6.947) 7.833 12.949 ( 0.136 -0.204 5.801) 5.806 13.424 ( -0.458 1.290 -8.210) 8.324 13.535 ( 0.181 -0.394 -8.818) 8.829 14.605 ( -0.246 0.311 3.758) 3.779 14.666 ( 0.765 -1.347 1.377) 2.073 14.735 ( -0.875 1.381 6.297) 6.505 14.995 ( -1.016 1.824 -5.272) 5.670 15.487 ( -0.787 0.309 4.151) 4.236 15.552 ( 0.456 1.503 2.003) 2.546 15.606 ( 0.130 -1.431 0.279) 1.464 15.657 ( 0.160 -0.496 0.460) 0.696 15.780 ( 0.867 -1.075 0.252) 1.404 15.872 ( -1.604 2.644 -3.295) 4.519 16.404 ( -0.839 -0.789 5.617) 5.734 16.429 ( 1.967 -1.165 4.025) 4.629 28.596 ( 0.555 1.341 2.897) 3.240 28.623 ( -0.692 0.042 0.504) 0.857 28.630 ( -1.119 0.399 0.705) 1.382 28.696 ( 1.035 -1.666 -0.050) 1.962 28.709 ( -0.115 -0.503 -1.204) 1.310 28.768 ( -0.030 1.217 -2.752) 3.010 29.015 ( -0.109 -0.145 0.207) 0.276 29.032 ( 0.618 -0.733 -0.360) 1.025 29.079 ( -0.320 0.785 -0.097) 0.853 29.100 ( 0.049 0.103 -0.902) 0.909 29.171 ( 0.957 -1.402 1.075) 2.009 29.236 ( 0.682 -1.018 -1.549) 1.975 29.355 ( -1.425 1.937 3.310) 4.091 29.523 ( -1.154 2.119 -1.715) 2.960 29.595 ( -1.019 -1.970 1.393) 2.619 29.640 ( 1.362 0.406 -2.927) 3.254 30.502 ( 0.826 -1.454 2.167) 2.738 30.553 ( 1.863 -2.496 -0.278) 3.127 31.004 ( 0.836 -1.925 -1.743) 2.729 31.128 ( -1.219 2.727 -4.566) 5.456 31.279 ( -1.970 2.360 3.687) 4.801 31.424 ( 0.736 -0.618 4.891) 4.985 31.903 ( -1.831 3.105 1.406) 3.869 32.001 ( 0.154 -0.644 -0.132) 0.675 32.143 ( -0.809 1.932 3.606) 4.170 32.155 ( -0.258 -0.060 5.921) 5.927 32.496 ( -1.998 3.940 -17.734) 18.276 32.820 ( 1.862 -3.395 -30.439) 30.685 35.448 ( 0.381 -0.725 18.672) 18.690 35.554 ( 2.174 -3.698 12.947) 13.639 72.127 ( -0.006 0.010 0.972) 0.972 72.191 ( -0.007 0.012 -1.744) 1.744 72.320 ( 0.011 0.070 0.324) 0.332 72.326 ( 0.076 -0.284 0.279) 0.405 72.343 ( -0.303 0.607 -0.369) 0.772 72.369 ( 0.158 -0.291 -1.189) 1.234======================= Grid point 122 (26/36) =======================q-point: (-0.43 0.14 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.505 ( -14.209 7.890 17.484) 23.871 2.045 ( -2.115 2.601 -4.167) 5.348 2.136 ( -4.430 -7.194 1.254) 8.541 2.246 ( 0.504 -0.570 2.935) 3.032 2.363 ( -0.423 -9.246 8.144) 12.328 2.438 ( 9.697 6.803 -4.298) 12.601 2.644 ( -5.206 3.826 4.220) 7.717 2.863 ( -0.296 -1.731 16.547) 16.640 3.049 ( 3.749 -6.217 8.448) 11.139 3.089 ( -9.556 6.264 15.483) 19.242 3.312 ( -4.123 1.068 -0.110) 4.260 3.349 ( -3.835 -2.068 -6.821) 8.094 3.565 ( 2.372 0.383 0.928) 2.575 3.611 ( -6.565 2.338 -9.707) 11.950 3.827 ( -3.389 1.190 -0.248) 3.601 4.070 ( -3.861 -9.237 -4.220) 10.865 4.400 ( -8.134 0.541 -17.477) 19.284 4.535 ( 0.495 0.175 -23.861) 23.866 4.959 ( -10.706 -1.920 3.966) 11.577 5.284 ( -3.522 -0.812 -5.407) 6.504 5.478 ( 1.840 -0.429 2.396) 3.051 5.557 ( 1.625 4.053 2.632) 5.099 5.690 ( 1.613 -4.645 3.244) 5.891 5.891 ( 7.016 3.542 -1.074) 7.932 6.050 ( 7.256 -0.878 0.376) 7.319 6.134 ( 9.001 2.572 -0.305) 9.366 6.217 ( 2.929 1.249 3.531) 4.755 6.324 ( 5.291 -2.094 -0.175) 5.693 6.515 ( 0.848 1.072 4.495) 4.699 6.570 ( 2.231 3.127 2.587) 4.631 6.807 ( 1.746 -3.166 9.624) 10.281 6.930 ( -4.613 3.738 5.671) 8.210 7.482 ( -2.958 0.347 13.023) 13.360 7.523 ( -3.250 -5.548 9.826) 11.743 7.657 ( -8.847 0.236 5.624) 10.486 8.033 ( 10.058 1.507 -5.637) 11.628 10.245 ( 0.546 2.274 3.754) 4.423 10.348 ( 2.864 -0.290 -2.769) 3.995 10.455 ( -3.411 -2.574 8.130) 9.184 10.696 ( -7.463 -0.646 3.913) 8.452 10.815 ( -3.479 1.971 -1.204) 4.176 10.819 ( -3.692 -0.204 0.034) 3.698 10.908 ( -1.424 -1.076 -4.263) 4.622 11.057 ( 0.667 -0.113 1.088) 1.281 11.314 ( -3.634 0.921 -4.600) 5.934 11.359 ( -0.618 -2.868 -15.786) 16.057 11.717 ( 15.207 -1.089 -1.666) 15.337 11.817 ( 15.880 8.480 -7.941) 19.676 12.511 ( 7.129 -4.480 -5.331) 9.966 12.653 ( 2.219 0.404 -9.371) 9.638 12.848 ( -0.090 2.765 6.302) 6.883 12.958 ( 1.078 0.024 6.111) 6.206 13.383 ( -3.480 -0.939 -6.088) 7.075 13.567 ( 1.928 0.990 -9.090) 9.345 14.600 ( -0.238 -0.040 4.183) 4.190 14.690 ( 2.422 -0.121 0.338) 2.449 14.715 ( -2.077 0.443 5.944) 6.313 14.978 ( -2.287 0.616 -5.607) 6.087 15.440 ( -2.865 -1.123 4.126) 5.147 15.513 ( -4.054 -0.084 0.904) 4.155 15.648 ( 2.880 -0.528 2.626) 3.933 15.674 ( 1.497 1.109 0.466) 1.920 15.791 ( 1.405 -0.935 -0.674) 1.817 15.873 ( -0.716 1.902 -3.709) 4.229 16.354 ( -3.390 -1.117 5.577) 6.622 16.449 ( 0.532 -0.871 2.909) 3.083 28.579 ( -2.151 -1.246 2.173) 3.302 28.601 ( -1.860 1.542 1.199) 2.698 28.638 ( 0.448 0.463 -0.808) 1.033 28.675 ( -0.041 -1.479 0.357) 1.522 28.734 ( 1.607 0.316 -1.239) 2.054 28.790 ( 1.294 0.633 -2.241) 2.665 29.019 ( 0.578 0.184 0.161) 0.627 29.036 ( 0.613 -0.627 -0.412) 0.969 29.077 ( -0.772 0.608 0.125) 0.991 29.093 ( -0.604 -0.304 -0.713) 0.983 29.182 ( 1.557 -0.913 1.391) 2.279 29.251 ( 1.585 -0.375 -1.421) 2.162 29.340 ( -2.051 1.205 2.988) 3.819 29.489 ( -3.764 0.076 -1.958) 4.244 29.525 ( -4.406 -1.266 2.212) 5.090 29.650 ( -0.925 -0.470 -5.073) 5.178 30.529 ( 3.294 -0.329 3.276) 4.657 30.609 ( 5.673 -0.417 0.299) 5.696 31.027 ( 2.792 -0.160 -2.146) 3.525 31.135 ( -0.965 2.180 -4.777) 5.339 31.233 ( -4.341 0.011 3.340) 5.477 31.389 ( -3.691 -1.417 3.154) 5.057 31.897 ( -2.260 2.705 1.217) 3.729 31.973 ( -1.253 -2.291 -0.061) 2.612 32.105 ( -4.740 1.336 1.939) 5.293 32.126 ( -3.181 -1.275 3.848) 5.153 32.320 ( -13.603 -3.285 -9.720) 17.038 32.918 ( 6.987 0.944 -32.900) 33.647 35.580 ( 13.351 3.538 18.845) 23.364 35.649 ( 10.172 -0.079 13.770) 17.120 72.127 ( 0.014 0.011 0.977) 0.977 72.191 ( -0.019 0.001 -1.723) 1.723 72.320 ( -0.026 0.006 0.249) 0.251 72.324 ( -0.015 -0.155 0.305) 0.343 72.341 ( -0.486 0.263 -0.334) 0.646 72.366 ( -0.196 -0.238 -1.259) 1.297======================= Grid point 127 (27/36) =======================q-point: ( 0.29 0.29 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.898 ( 15.510 12.114 8.014) 21.250 2.082 ( -4.988 3.601 2.483) 6.634 2.117 ( -1.526 3.610 -1.257) 4.116 2.217 ( -0.509 -1.039 4.040) 4.202 2.230 ( -4.338 -0.112 0.746) 4.403 2.339 ( -1.586 -12.510 -3.334) 13.044 2.797 ( 5.926 2.870 9.962) 11.942 2.846 ( -2.302 1.544 16.614) 16.844 2.931 ( -3.165 -3.835 8.212) 9.599 3.319 ( 9.438 3.880 8.076) 13.014 3.356 ( -3.299 5.682 6.220) 9.047 3.402 ( 1.386 1.673 -5.645) 6.049 3.497 ( -2.535 -3.565 2.988) 5.297 3.737 ( 2.390 3.929 -13.595) 14.352 3.902 ( 4.123 -0.365 -1.512) 4.407 3.982 ( -5.134 -1.213 -1.671) 5.534 4.502 ( 1.438 2.649 -20.535) 20.755 4.528 ( -0.059 -0.559 -22.761) 22.768 5.135 ( 4.348 8.295 5.649) 10.938 5.271 ( -1.615 -3.521 2.312) 4.511 5.484 ( 1.947 2.472 2.982) 4.335 5.609 ( -4.987 -1.740 6.434) 8.325 5.612 ( 2.796 -0.736 6.085) 6.737 5.789 ( -0.015 -0.473 -1.022) 1.127 5.969 ( -6.947 -7.189 -4.467) 10.949 5.984 ( 1.172 -4.513 -5.479) 7.194 6.184 ( -0.731 -0.527 3.175) 3.300 6.258 ( -0.803 0.137 -0.515) 0.964 6.533 ( 0.952 1.048 3.762) 4.020 6.556 ( -0.485 -1.207 2.977) 3.249 6.760 ( -1.054 -0.856 12.269) 12.344 7.036 ( 2.292 2.896 0.686) 3.757 7.498 ( 0.156 0.689 12.614) 12.633 7.517 ( -0.726 -0.462 12.304) 12.334 7.793 ( 3.345 4.496 1.499) 5.801 7.900 ( -3.077 -4.851 -2.477) 6.256 10.264 ( 1.123 0.186 2.317) 2.581 10.295 ( -1.979 -0.688 0.490) 2.151 10.490 ( 1.128 0.333 8.593) 8.673 10.794 ( 0.642 6.177 5.308) 8.170 10.838 ( 1.430 0.207 3.247) 3.554 10.880 ( 0.405 -2.132 -0.704) 2.282 10.970 ( 1.605 3.221 2.285) 4.263 11.062 ( 2.419 2.556 -6.681) 7.552 11.220 ( -5.531 -5.388 -10.435) 12.981 11.440 ( 4.540 0.760 -10.716) 11.663 11.539 ( -4.652 1.591 -6.305) 7.995 11.658 ( -2.500 -9.713 -9.384) 13.735 12.376 ( -2.457 -3.388 -6.270) 7.538 12.616 ( -0.776 -1.346 -11.891) 11.992 12.889 ( 1.371 1.653 6.950) 7.275 12.937 ( -0.805 -1.114 6.879) 7.015 13.443 ( 1.883 3.515 -8.278) 9.188 13.526 ( -1.607 -2.857 -9.300) 9.860 14.612 ( 0.592 0.949 3.511) 3.685 14.648 ( -1.034 -1.770 1.989) 2.856 14.751 ( 0.662 1.092 6.464) 6.589 15.018 ( 0.778 1.368 -5.500) 5.721 15.491 ( 1.886 2.723 3.913) 5.127 15.557 ( -1.049 -0.456 4.111) 4.267 15.600 ( 0.584 0.162 -1.028) 1.193 15.650 ( -1.093 -1.928 -0.103) 2.219 15.770 ( -0.262 -0.315 1.128) 1.200 15.904 ( 0.662 1.130 -4.262) 4.459 16.390 ( 1.085 0.843 5.282) 5.458 16.415 ( -1.386 -1.369 4.753) 5.137 28.608 ( 0.234 2.159 2.060) 2.994 28.625 ( 0.771 -0.154 0.476) 0.919 28.642 ( -0.285 -1.143 0.462) 1.265 28.672 ( 0.644 1.297 0.867) 1.688 28.707 ( -0.831 -1.556 -0.405) 1.810 28.779 ( -0.230 0.014 -2.666) 2.675 29.016 ( 0.129 -0.243 0.017) 0.276 29.021 ( -0.436 -0.290 -0.039) 0.526 29.090 ( 0.205 0.511 -0.555) 0.781 29.098 ( 0.032 0.102 -0.780) 0.787 29.153 ( -0.500 -0.796 0.739) 1.195 29.223 ( -0.542 -0.899 -1.894) 2.165 29.382 ( 0.866 1.291 3.926) 4.222 29.554 ( 0.849 3.317 0.003) 3.424 29.575 ( 2.069 0.061 1.252) 2.419 29.633 ( -1.464 -1.206 -4.291) 4.691 30.488 ( -0.351 -0.699 1.388) 1.594 30.520 ( -1.951 -2.991 0.065) 3.572 30.986 ( -0.721 -1.400 -1.930) 2.491 31.153 ( 0.105 0.415 -7.578) 7.590 31.325 ( 2.669 3.822 6.125) 7.697 31.400 ( -0.831 -0.823 6.527) 6.631 31.957 ( 0.860 1.937 0.727) 2.240 31.981 ( 0.703 0.511 1.137) 1.431 32.131 ( -0.371 -0.295 7.132) 7.148 32.184 ( 1.345 2.040 3.661) 4.402 32.539 ( 6.181 10.991 -21.655) 25.059 32.778 ( -4.721 -8.303 -29.034) 30.564 35.455 ( -1.398 -2.485 17.119) 17.355 35.502 ( -2.964 -5.069 14.152) 15.322 72.127 ( 0.001 0.002 0.967) 0.967 72.191 ( 0.007 0.013 -1.748) 1.748 72.321 ( 0.006 0.099 0.344) 0.358 72.323 ( -0.008 -0.120 0.374) 0.393 72.352 ( 0.280 0.521 -0.627) 0.862 72.363 ( -0.162 -0.300 -1.019) 1.074======================= Grid point 165 (28/36) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.752 ( -0.000 -0.000 -16.082) 16.082 1.752 ( 0.000 0.000 -16.082) 16.082 1.752 ( -0.000 0.000 16.082) 16.082 1.752 ( 0.000 0.000 16.082) 16.082 2.848 ( 0.000 0.000 -16.651) 16.651 2.848 ( 0.000 -0.000 -16.651) 16.651 2.848 ( -0.000 0.000 16.651) 16.651 2.848 ( 0.000 -0.000 16.651) 16.651 3.224 ( 0.000 -0.000 -8.231) 8.231 3.224 ( 0.000 0.000 -8.231) 8.231 3.224 ( 0.000 0.000 8.231) 8.231 3.224 ( 0.000 -0.000 8.231) 8.231 3.297 ( 0.000 0.000 -4.353) 4.353 3.297 ( 0.000 0.000 4.353) 4.353 3.598 ( 0.000 0.000 -30.436) 30.436 3.598 ( -0.000 -0.000 30.436) 30.436 3.878 ( 0.000 0.000 -27.114) 27.114 3.878 ( 0.000 0.000 27.114) 27.114 4.773 ( -0.000 0.000 -3.807) 3.807 4.773 ( 0.000 0.000 3.807) 3.807 5.734 ( 0.000 0.000 -4.873) 4.873 5.734 ( -0.000 0.000 -4.873) 4.873 5.734 ( 0.000 0.000 4.873) 4.873 5.734 ( 0.000 0.000 4.873) 4.873 6.492 ( 0.000 0.000 -1.257) 1.257 6.492 ( 0.000 0.000 -1.257) 1.257 6.492 ( 0.000 0.000 1.257) 1.257 6.492 ( -0.000 0.000 1.257) 1.257 6.952 ( 0.000 0.000 -1.929) 1.929 6.952 ( 0.000 0.000 -1.929) 1.929 6.952 ( 0.000 -0.000 1.929) 1.929 6.952 ( 0.000 -0.000 1.929) 1.929 7.022 ( 0.000 0.000 -3.506) 3.506 7.022 ( 0.000 0.000 3.506) 3.506 8.161 ( 0.000 0.000 -23.862) 23.862 8.161 ( 0.000 0.000 23.862) 23.862 10.355 ( 0.000 0.000 -0.831) 0.831 10.355 ( 0.000 0.000 -0.831) 0.831 10.355 ( 0.000 0.000 0.831) 0.831 10.355 ( 0.000 0.000 0.831) 0.831 10.570 ( 0.000 -0.000 -3.751) 3.751 10.570 ( 0.000 0.000 3.751) 3.751 11.011 ( -0.000 -0.000 -6.982) 6.982 11.011 ( 0.000 0.000 -6.982) 6.982 11.011 ( 0.000 0.000 6.982) 6.982 11.011 ( 0.000 0.000 6.982) 6.982 12.709 ( 0.000 -0.000 -0.242) 0.242 12.709 ( 0.000 -0.000 -0.242) 0.242 12.709 ( 0.000 0.000 0.242) 0.242 12.709 ( 0.000 0.000 0.242) 0.242 13.034 ( 0.000 0.000 -3.619) 3.619 13.034 ( -0.000 0.000 3.619) 3.619 13.397 ( 0.000 0.000 -11.346) 11.346 13.397 ( 0.000 0.000 11.346) 11.346 14.751 ( -0.000 0.000 -6.561) 6.561 14.751 ( -0.000 0.000 -6.561) 6.561 14.751 ( -0.000 -0.000 6.561) 6.561 14.751 ( 0.000 0.000 6.561) 6.561 15.551 ( 0.000 -0.000 -10.313) 10.313 15.551 ( 0.000 0.000 10.313) 10.313 15.725 ( 0.000 0.000 -4.168) 4.168 15.725 ( 0.000 0.000 -4.168) 4.168 15.725 ( 0.000 0.000 4.168) 4.168 15.725 ( 0.000 -0.000 4.168) 4.168 16.167 ( 0.000 0.000 -2.317) 2.317 16.167 ( 0.000 0.000 2.317) 2.317 28.577 ( 0.000 0.000 -1.944) 1.944 28.577 ( 0.000 0.000 -1.944) 1.944 28.577 ( 0.000 0.000 1.944) 1.944 28.577 ( -0.000 0.000 1.944) 1.944 28.848 ( -0.000 0.000 -1.701) 1.701 28.848 ( 0.000 0.000 1.701) 1.701 29.049 ( 0.000 0.000 -0.249) 0.249 29.049 ( 0.000 0.000 -0.249) 0.249 29.049 ( 0.000 0.000 0.249) 0.249 29.049 ( 0.000 -0.000 0.249) 0.249 29.281 ( -0.000 0.000 -0.355) 0.355 29.281 ( 0.000 0.000 0.355) 0.355 29.298 ( -0.000 0.000 -0.738) 0.738 29.298 ( 0.000 0.000 -0.738) 0.738 29.298 ( -0.000 0.000 0.738) 0.738 29.298 ( 0.000 0.000 0.738) 0.738 30.851 ( -0.000 0.000 -6.730) 6.730 30.851 ( 0.000 0.000 6.730) 6.730 31.053 ( -0.000 0.000 -1.091) 1.091 31.053 ( 0.000 -0.000 -1.091) 1.091 31.053 ( 0.000 0.000 1.091) 1.091 31.053 ( 0.000 0.000 1.091) 1.091 31.927 ( 0.000 0.000 -0.303) 0.303 31.927 ( -0.000 -0.000 -0.303) 0.303 31.927 ( 0.000 0.000 0.303) 0.303 31.927 ( 0.000 -0.000 0.303) 0.303 32.312 ( 0.000 0.000 -31.361) 31.361 32.312 ( -0.000 0.000 31.361) 31.361 36.435 ( -0.000 0.000 -12.696) 12.696 36.435 ( 0.000 -0.000 12.696) 12.696 72.157 ( 0.000 0.000 -1.533) 1.533 72.157 ( -0.000 0.000 1.533) 1.533 72.322 ( 0.000 0.000 -0.204) 0.204 72.322 ( 0.000 0.000 -0.204) 0.204 72.322 ( 0.000 0.000 0.204) 0.204 72.322 ( 0.000 -0.000 0.204) 0.204======================= Grid point 167 (29/36) =======================q-point: ( 0.14 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.756 ( 0.411 0.576 -16.247) 16.262 1.756 ( 0.411 0.576 16.247) 16.262 1.890 ( 10.538 5.740 -11.240) 16.441 1.890 ( 10.538 5.740 11.240) 16.442 2.755 ( -10.178 -5.362 -0.566) 11.518 2.755 ( -10.178 -5.362 0.566) 11.518 2.846 ( 1.332 -0.444 -3.902) 4.147 2.846 ( 1.332 -0.444 3.902) 4.147 3.048 ( -2.662 -0.387 -8.495) 8.911 3.048 ( -2.662 -0.387 8.495) 8.911 3.228 ( 0.569 -0.073 -6.641) 6.666 3.228 ( 0.569 -0.073 6.641) 6.666 3.593 ( 13.621 8.135 -8.057) 17.794 3.593 ( 13.621 8.135 8.057) 17.794 3.642 ( 3.493 1.691 -20.821) 21.179 3.642 ( 3.493 1.691 20.821) 21.179 3.923 ( 3.561 2.078 -22.947) 23.315 3.923 ( 3.561 2.078 22.947) 23.315 4.805 ( 3.393 1.952 -6.134) 7.277 4.805 ( 3.393 1.952 6.134) 7.277 5.696 ( -3.131 -1.759 -4.152) 5.489 5.696 ( -3.131 -1.759 4.152) 5.489 5.751 ( 1.381 0.754 -5.206) 5.439 5.751 ( 1.381 0.754 5.206) 5.439 6.426 ( -5.524 -2.966 -0.390) 6.282 6.426 ( -5.524 -2.966 0.390) 6.282 6.467 ( -2.563 -1.678 -1.627) 3.469 6.467 ( -2.563 -1.678 1.627) 3.469 6.765 ( -8.137 -4.785 -1.034) 9.497 6.765 ( -8.137 -4.785 1.034) 9.497 6.949 ( -0.237 -0.077 -0.982) 1.013 6.949 ( -0.237 -0.077 0.982) 1.013 7.256 ( 12.122 7.008 -1.941) 14.136 7.256 ( 12.122 7.008 1.941) 14.136 8.077 ( -6.370 -3.679 -21.824) 23.031 8.077 ( -6.370 -3.679 21.824) 23.031 10.355 ( -0.520 -0.402 -2.266) 2.360 10.355 ( -0.520 -0.402 2.266) 2.360 10.434 ( 5.595 3.362 -2.593) 7.024 10.434 ( 5.595 3.362 2.593) 7.024 10.584 ( 2.427 1.370 -2.456) 3.715 10.584 ( 2.427 1.370 2.456) 3.715 11.025 ( 0.939 0.489 -6.372) 6.459 11.025 ( 0.939 0.489 6.372) 6.459 11.046 ( 2.845 1.695 -4.943) 5.949 11.046 ( 2.845 1.695 4.943) 5.949 12.469 ( -18.376 -10.463 -2.521) 21.296 12.469 ( -18.376 -10.463 2.521) 21.296 12.665 ( -3.430 -2.238 -0.639) 4.145 12.665 ( -3.430 -2.238 0.639) 4.145 13.044 ( -0.684 -0.217 -1.510) 1.672 13.044 ( -0.684 -0.217 1.510) 1.672 13.392 ( -0.269 -0.229 -10.270) 10.276 13.392 ( -0.269 -0.229 10.270) 10.276 14.723 ( -1.953 -1.087 -5.265) 5.720 14.723 ( -1.953 -1.087 5.265) 5.720 14.769 ( 1.537 0.858 -6.495) 6.729 14.769 ( 1.537 0.858 6.495) 6.729 15.474 ( -2.749 -1.586 -2.799) 4.232 15.474 ( -2.749 -1.586 2.799) 4.232 15.725 ( -0.059 -0.041 -3.697) 3.698 15.725 ( -0.059 -0.041 3.697) 3.698 15.788 ( 1.885 1.092 -2.204) 3.099 15.788 ( 1.885 1.092 2.204) 3.099 16.257 ( 6.742 3.891 -3.591) 8.572 16.257 ( 6.742 3.891 3.591) 8.572 28.579 ( 0.310 0.143 -1.916) 1.946 28.579 ( 0.310 0.143 1.916) 1.946 28.596 ( 1.483 0.904 -2.299) 2.881 28.596 ( 1.483 0.904 2.299) 2.881 28.822 ( -1.969 -1.144 -1.663) 2.820 28.822 ( -1.969 -1.144 1.663) 2.820 29.046 ( -0.274 -0.143 -0.110) 0.328 29.046 ( -0.274 -0.143 0.110) 0.328 29.058 ( 0.570 0.292 -0.121) 0.652 29.058 ( 0.570 0.292 0.121) 0.652 29.260 ( -0.851 -0.691 -1.212) 1.635 29.260 ( -0.851 -0.691 1.212) 1.635 29.334 ( 1.927 1.758 -1.865) 3.206 29.334 ( 1.927 1.758 1.865) 3.206 29.368 ( 5.608 2.814 -2.241) 6.662 29.368 ( 5.608 2.814 2.241) 6.662 30.790 ( -4.642 -2.720 -5.034) 7.368 30.790 ( -4.642 -2.720 5.034) 7.368 31.065 ( 0.436 0.356 -0.168) 0.588 31.065 ( 0.436 0.356 0.168) 0.588 31.108 ( 4.706 2.651 -0.669) 5.443 31.108 ( 4.706 2.651 0.669) 5.443 31.929 ( 0.208 0.174 -1.441) 1.466 31.929 ( 0.208 0.174 1.441) 1.466 31.966 ( 3.321 1.858 -0.819) 3.892 31.966 ( 3.321 1.858 0.819) 3.892 32.333 ( 1.615 0.935 -27.804) 27.867 32.333 ( 1.615 0.935 27.804) 27.867 36.288 ( -11.816 -6.822 -8.719) 16.192 36.288 ( -11.816 -6.822 8.719) 16.192 72.156 ( -0.061 -0.035 -1.518) 1.519 72.156 ( -0.061 -0.035 1.518) 1.519 72.322 ( 0.056 0.032 -0.225) 0.234 72.322 ( 0.056 0.032 0.225) 0.234 72.328 ( 0.465 0.268 -0.437) 0.692 72.328 ( 0.465 0.268 0.437) 0.692======================= Grid point 169 (30/36) =======================q-point: ( 0.29 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.785 ( 1.174 2.316 -15.727) 15.940 1.785 ( 1.174 2.316 15.727) 15.940 2.117 ( 8.300 3.113 -2.623) 9.244 2.117 ( 8.300 3.113 2.623) 9.244 2.492 ( -10.642 -6.808 -1.973) 12.787 2.492 ( -10.642 -6.808 1.973) 12.787 2.919 ( 6.232 2.388 -10.537) 12.473 2.919 ( 6.232 2.388 10.537) 12.473 3.071 ( 0.748 3.986 -8.902) 9.783 3.071 ( 0.748 3.986 8.902) 9.783 3.242 ( 1.384 -0.368 -1.902) 2.381 3.242 ( 1.384 -0.368 1.902) 2.381 3.714 ( 2.695 1.879 -15.834) 16.171 3.714 ( 2.695 1.879 15.834) 16.171 3.876 ( 10.527 5.222 -5.364) 12.918 3.876 ( 10.527 5.222 5.364) 12.918 4.001 ( 2.592 1.675 -18.144) 18.404 4.001 ( 2.592 1.675 18.144) 18.404 4.953 ( 9.664 5.400 -9.421) 14.536 4.953 ( 9.664 5.400 9.421) 14.536 5.610 ( -4.052 -2.028 -2.554) 5.201 5.610 ( -4.052 -2.028 2.554) 5.201 5.780 ( 0.748 0.258 -5.765) 5.819 5.780 ( 0.748 0.258 5.765) 5.819 6.273 ( -8.691 -2.182 -0.388) 8.969 6.273 ( -8.691 -2.182 0.388) 8.969 6.352 ( -5.552 -6.365 -4.503) 9.572 6.352 ( -5.552 -6.365 4.503) 9.572 6.617 ( -4.814 -2.594 -1.066) 5.571 6.617 ( -4.814 -2.594 1.066) 5.571 6.947 ( -0.015 0.127 -0.592) 0.606 6.947 ( -0.015 0.127 0.592) 0.606 7.525 ( 10.711 6.277 -3.656) 12.942 7.525 ( 10.711 6.277 3.656) 12.942 7.924 ( -6.070 -3.533 -16.094) 17.559 7.924 ( -6.070 -3.533 16.094) 17.559 10.318 ( -2.119 -1.435 -2.263) 3.416 10.318 ( -2.119 -1.435 2.263) 3.416 10.561 ( 5.315 3.529 -4.234) 7.657 10.561 ( 5.315 3.529 4.234) 7.657 10.700 ( 6.650 3.430 -4.328) 8.644 10.700 ( 6.650 3.430 4.328) 8.644 11.032 ( -0.703 -0.300 -5.852) 5.902 11.032 ( -0.703 -0.300 5.852) 5.902 11.125 ( 3.548 2.062 -4.231) 5.894 11.125 ( 3.548 2.062 4.231) 5.894 11.996 ( -20.841 -11.661 -1.722) 23.944 11.996 ( -20.841 -11.661 1.722) 23.944 12.575 ( -3.383 -2.906 -1.970) 4.876 12.575 ( -3.383 -2.906 1.970) 4.876 13.002 ( -2.904 -0.658 -4.506) 5.401 13.002 ( -2.904 -0.658 4.506) 5.401 13.385 ( -0.155 -0.571 -7.627) 7.650 13.385 ( -0.155 -0.571 7.627) 7.650 14.685 ( -1.254 -0.561 -3.251) 3.530 14.685 ( -1.254 -0.561 3.251) 3.530 14.813 ( 2.084 1.137 -6.258) 6.693 14.813 ( 2.084 1.137 6.258) 6.693 15.467 ( 1.634 0.953 -0.652) 2.001 15.467 ( 1.634 0.953 0.652) 2.001 15.713 ( -1.292 -0.783 -1.790) 2.343 15.713 ( -1.292 -0.783 1.790) 2.343 15.797 ( -0.205 -0.111 -2.089) 2.102 15.797 ( -0.205 -0.111 2.089) 2.102 16.403 ( 5.066 2.916 -3.813) 6.979 16.403 ( 5.066 2.916 3.813) 6.979 28.594 ( 1.065 0.516 -1.637) 2.020 28.594 ( 1.065 0.516 1.637) 2.020 28.633 ( 1.405 1.050 -2.059) 2.705 28.633 ( 1.405 1.050 2.059) 2.705 28.771 ( -2.254 -1.414 -1.461) 3.036 28.771 ( -2.254 -1.414 1.461) 3.036 29.037 ( -0.528 -0.238 -0.333) 0.669 29.037 ( -0.528 -0.238 0.333) 0.669 29.070 ( 0.579 0.117 -0.458) 0.747 29.070 ( 0.579 0.117 0.458) 0.747 29.240 ( -0.688 -0.838 -1.496) 1.848 29.240 ( -0.688 -0.838 1.496) 1.848 29.381 ( 1.290 1.699 -3.634) 4.214 29.381 ( 1.290 1.699 3.634) 4.214 29.508 ( 6.135 3.216 -2.918) 7.517 29.508 ( 6.135 3.216 2.918) 7.517 30.671 ( -5.060 -3.177 -3.115) 6.738 30.671 ( -5.060 -3.177 3.115) 6.738 31.063 ( -0.641 -0.213 -0.520) 0.852 31.063 ( -0.641 -0.213 0.520) 0.852 31.240 ( 5.969 3.501 -4.289) 8.141 31.240 ( 5.969 3.501 4.289) 8.141 31.939 ( 0.475 0.524 -3.365) 3.438 31.939 ( 0.475 0.524 3.365) 3.438 32.066 ( 5.152 2.658 -1.558) 6.003 32.066 ( 5.152 2.658 1.558) 6.003 32.372 ( 1.574 0.955 -19.503) 19.589 32.372 ( 1.574 0.955 19.503) 19.589 35.974 ( -13.881 -8.014 -2.246) 16.185 35.974 ( -13.881 -8.014 2.246) 16.185 72.155 ( -0.040 -0.023 -1.516) 1.516 72.155 ( -0.040 -0.023 1.516) 1.516 72.324 ( 0.075 0.044 -0.269) 0.283 72.324 ( 0.075 0.044 0.269) 0.283 72.339 ( 0.444 0.255 -0.780) 0.933 72.339 ( 0.444 0.255 0.780) 0.933======================= Grid point 171 (31/36) =======================q-point: ( 0.43 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.827 ( 0.651 1.889 -14.476) 14.613 1.827 ( 0.651 1.889 14.476) 14.613 2.207 ( 1.748 -0.967 -0.821) 2.159 2.207 ( 1.748 -0.967 0.821) 2.159 2.315 ( -3.791 -2.265 -4.023) 5.974 2.315 ( -3.791 -2.265 4.023) 5.974 3.049 ( 4.042 1.755 -7.590) 8.777 3.049 ( 4.042 1.755 7.590) 8.777 3.114 ( 0.177 2.263 -4.826) 5.333 3.114 ( 0.177 2.263 4.826) 5.333 3.271 ( 1.721 0.318 -7.677) 7.874 3.271 ( 1.722 0.318 7.677) 7.874 3.750 ( 0.353 0.222 -9.525) 9.534 3.750 ( 0.353 0.222 9.525) 9.534 4.012 ( 1.597 1.063 -17.860) 17.962 4.012 ( 1.597 1.063 17.860) 17.962 4.067 ( 3.225 1.452 -3.117) 4.714 4.067 ( 3.225 1.452 3.117) 4.714 5.180 ( 7.795 4.076 -7.757) 11.728 5.180 ( 7.795 4.076 7.757) 11.728 5.551 ( -0.685 -0.009 -1.105) 1.300 5.551 ( -0.685 -0.009 1.105) 1.300 5.755 ( -2.924 -1.631 -5.077) 6.082 5.755 ( -2.924 -1.631 5.077) 6.082 6.114 ( -5.922 -0.775 -2.425) 6.446 6.114 ( -5.922 -0.775 2.425) 6.446 6.229 ( -1.378 -4.114 -3.498) 5.573 6.229 ( -1.378 -4.114 3.498) 5.573 6.541 ( -2.155 -0.643 -0.394) 2.284 6.541 ( -2.155 -0.643 0.394) 2.284 6.950 ( 0.158 0.114 -0.555) 0.588 6.950 ( 0.158 0.114 0.555) 0.588 7.709 ( 4.540 2.733 -5.094) 7.350 7.709 ( 4.540 2.733 5.094) 7.350 7.825 ( -2.326 -1.412 -10.374) 10.725 7.825 ( -2.326 -1.412 10.374) 10.725 10.277 ( -0.999 -0.655 -1.470) 1.894 10.277 ( -0.999 -0.655 1.470) 1.894 10.676 ( 3.395 2.558 -2.418) 4.891 10.676 ( 3.395 2.558 2.418) 4.891 10.829 ( 4.868 1.254 -7.345) 8.901 10.829 ( 4.868 1.254 7.345) 8.901 10.993 ( -2.802 -0.412 -5.665) 6.334 10.993 ( -2.802 -0.412 5.665) 6.334 11.176 ( 0.623 0.126 -4.904) 4.945 11.176 ( 0.623 0.126 4.904) 4.945 11.638 ( -8.822 -4.829 -3.496) 10.648 11.638 ( -8.822 -4.829 3.496) 10.648 12.511 ( -1.227 -1.355 -1.975) 2.691 12.511 ( -1.227 -1.355 1.975) 2.691 12.958 ( -1.399 -0.098 -5.291) 5.474 12.958 ( -1.399 -0.098 5.291) 5.474 13.376 ( -0.147 -0.417 -5.226) 5.245 13.376 ( -0.147 -0.417 5.226) 5.245 14.669 ( -0.355 -0.102 -2.085) 2.118 14.669 ( -0.355 -0.102 2.085) 2.118 14.850 ( 0.946 0.524 -6.087) 6.183 14.850 ( 0.946 0.524 6.087) 6.183 15.520 ( 2.185 1.286 -0.734) 2.640 15.520 ( 2.185 1.286 0.734) 2.640 15.668 ( -1.984 -1.186 -1.197) 2.602 15.668 ( -1.984 -1.186 1.197) 2.602 15.797 ( 0.134 0.077 -0.557) 0.579 15.797 ( 0.134 0.077 0.557) 0.579 16.476 ( 1.483 0.848 -1.660) 2.382 16.476 ( 1.483 0.848 1.660) 2.382 28.621 ( 1.040 0.562 -0.766) 1.409 28.621 ( 1.040 0.562 0.766) 1.409 28.660 ( 0.655 0.624 -2.081) 2.269 28.660 ( 0.655 0.624 2.081) 2.269 28.724 ( -1.489 -1.047 -0.841) 2.005 28.724 ( -1.489 -1.047 0.841) 2.005 29.028 ( -0.248 -0.103 -0.596) 0.654 29.028 ( -0.248 -0.103 0.596) 0.654 29.079 ( 0.320 0.030 -0.625) 0.703 29.079 ( 0.320 0.030 0.625) 0.703 29.223 ( -0.394 -0.438 -1.380) 1.500 29.223 ( -0.394 -0.438 1.380) 1.500 29.407 ( 0.388 0.653 -4.446) 4.510 29.407 ( 0.388 0.653 4.446) 4.510 29.610 ( 2.507 1.400 -1.268) 3.139 29.610 ( 2.507 1.400 1.268) 3.139 30.580 ( -2.232 -1.492 -1.638) 3.145 30.580 ( -2.232 -1.492 1.638) 3.145 31.049 ( -0.441 -0.191 -1.227) 1.318 31.049 ( -0.441 -0.191 1.227) 1.318 31.344 ( 2.559 1.553 -7.019) 7.631 31.344 ( 2.559 1.553 7.019) 7.631 31.952 ( 0.284 0.365 -4.887) 4.908 31.952 ( 0.284 0.365 4.887) 4.908 32.161 ( 2.706 1.278 -5.023) 5.847 32.161 ( 2.706 1.278 5.023) 5.847 32.397 ( 0.531 0.381 -9.501) 9.523 32.397 ( 0.531 0.381 9.501) 9.523 35.733 ( -5.980 -3.452 -2.565) 7.366 35.733 ( -5.980 -3.452 2.565) 7.366 72.154 ( -0.009 -0.005 -1.531) 1.531 72.154 ( -0.009 -0.005 1.531) 1.531 72.325 ( 0.035 0.021 -0.304) 0.307 72.325 ( 0.035 0.021 0.304) 0.307 72.346 ( 0.160 0.092 -0.932) 0.950 72.346 ( 0.160 0.092 0.932) 0.950======================= Grid point 181 (32/36) =======================q-point: ( 0.14 0.14 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.792 ( 2.957 2.671 -15.403) 15.910 1.792 ( 2.957 2.671 15.403) 15.910 2.052 ( 3.738 8.972 -6.072) 11.460 2.052 ( 3.738 8.972 6.072) 11.460 2.580 ( -6.851 -11.064 -3.621) 13.508 2.580 ( -6.851 -11.064 3.621) 13.508 2.837 ( 0.803 2.424 -14.049) 14.279 2.837 ( 0.803 2.424 14.049) 14.279 3.113 ( 4.815 3.393 -8.827) 10.612 3.113 ( 4.815 3.393 8.827) 10.612 3.236 ( 0.020 2.444 -5.385) 5.914 3.236 ( 0.020 2.444 5.385) 5.914 3.654 ( 1.002 1.411 -14.297) 14.402 3.654 ( 1.002 1.411 14.297) 14.402 3.831 ( 6.160 11.755 -8.148) 15.573 3.831 ( 6.160 11.755 8.148) 15.573 3.983 ( 1.888 3.024 -19.849) 20.166 3.983 ( 1.888 3.024 19.849) 20.166 4.900 ( 4.626 8.180 -8.909) 12.949 4.900 ( 4.626 8.180 8.909) 12.949 5.630 ( -2.389 -4.505 -4.187) 6.598 5.630 ( -2.389 -4.505 4.187) 6.598 5.778 ( 0.823 1.668 -6.895) 7.142 5.778 ( 0.823 1.668 6.895) 7.142 6.317 ( -3.095 -8.603 -1.911) 9.340 6.317 ( -3.095 -8.603 1.911) 9.340 6.387 ( -5.255 -5.662 -1.900) 7.955 6.387 ( -5.255 -5.662 1.900) 7.955 6.654 ( -2.839 -4.871 -2.274) 6.079 6.654 ( -2.839 -4.871 2.274) 6.079 6.952 ( 0.275 0.247 -2.982) 3.004 6.952 ( 0.275 0.247 2.982) 3.004 7.452 ( 6.528 11.189 -1.608) 13.053 7.452 ( 6.528 11.189 1.608) 13.053 7.961 ( -4.019 -6.935 -17.890) 19.604 7.961 ( -4.019 -6.935 17.890) 19.604 10.338 ( -1.083 -1.477 -0.976) 2.075 10.338 ( -1.083 -1.477 0.976) 2.075 10.522 ( 3.280 4.985 -4.099) 7.239 10.522 ( 3.280 4.985 4.099) 7.239 10.662 ( 3.481 6.443 -1.507) 7.476 10.662 ( 3.481 6.443 1.507) 7.476 11.031 ( -0.242 -0.396 -9.144) 9.155 11.031 ( -0.242 -0.396 9.144) 9.155 11.106 ( 2.412 4.081 -5.249) 7.073 11.106 ( 2.412 4.081 5.249) 7.073 12.130 ( -12.065 -21.484 -3.450) 24.881 12.130 ( -12.065 -21.484 3.450) 24.881 12.587 ( -3.592 -4.848 -3.011) 6.744 12.587 ( -3.592 -4.848 3.011) 6.744 13.018 ( -0.538 -2.307 -3.707) 4.400 13.018 ( -0.538 -2.307 3.707) 4.400 13.390 ( -0.330 0.081 -8.602) 8.608 13.390 ( -0.330 0.081 8.602) 8.608 14.693 ( -0.781 -1.585 -3.652) 4.057 14.693 ( -0.781 -1.585 3.652) 4.057 14.802 ( 1.302 2.364 -6.368) 6.917 14.802 ( 1.302 2.364 6.368) 6.917 15.459 ( 0.449 0.768 -1.382) 1.643 15.459 ( 0.449 0.768 1.382) 1.643 15.719 ( -0.507 -0.828 -2.188) 2.393 15.719 ( -0.507 -0.828 2.188) 2.393 15.800 ( 0.023 0.025 -2.758) 2.758 15.800 ( 0.023 0.025 2.758) 2.758 16.367 ( 3.321 5.764 -4.054) 7.791 16.367 ( 3.321 5.764 4.054) 7.791 28.588 ( 0.400 0.852 -2.434) 2.610 28.588 ( 0.400 0.852 2.434) 2.610 28.624 ( 1.096 1.580 -2.590) 3.226 28.624 ( 1.096 1.580 2.590) 3.226 28.786 ( -1.319 -2.162 -1.658) 3.027 28.786 ( -1.319 -2.162 1.658) 3.027 29.036 ( -0.346 -0.655 -0.163) 0.759 29.036 ( -0.346 -0.655 0.163) 0.759 29.071 ( 0.266 0.720 -0.236) 0.803 29.071 ( 0.266 0.720 0.236) 0.803 29.240 ( -1.042 -1.148 -1.632) 2.251 29.240 ( -1.042 -1.148 1.632) 2.251 29.376 ( 2.180 2.110 -2.881) 4.184 29.376 ( 2.180 2.110 2.881) 4.184 29.468 ( 3.167 6.257 -3.046) 7.646 29.468 ( 3.167 6.257 3.046) 7.646 30.699 ( -3.526 -5.773 -3.491) 7.612 30.699 ( -3.526 -5.773 3.491) 7.612 31.065 ( -0.269 -0.730 -1.677) 1.849 31.065 ( -0.269 -0.730 1.677) 1.849 31.210 ( 4.111 7.096 -3.714) 9.003 31.210 ( 4.111 7.096 3.714) 9.003 31.936 ( 0.468 0.460 -2.101) 2.201 31.936 ( 0.468 0.460 2.101) 2.201 32.035 ( 2.626 4.973 -1.351) 5.784 32.035 ( 2.626 4.973 1.351) 5.784 32.361 ( 0.979 1.646 -22.155) 22.238 32.361 ( 0.979 1.646 22.155) 22.238 36.060 ( -8.415 -14.576 -3.599) 17.211 36.060 ( -8.415 -14.576 3.599) 17.211 72.155 ( -0.028 -0.048 -1.513) 1.514 72.155 ( -0.028 -0.048 1.513) 1.514 72.324 ( 0.056 0.096 -0.259) 0.282 72.324 ( 0.056 0.096 0.259) 0.282 72.336 ( 0.272 0.472 -0.649) 0.847 72.336 ( 0.272 0.472 0.649) 0.847======================= Grid point 183 (33/36) =======================q-point: ( 0.29 0.14 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.892 ( 1.325 7.723 -10.768) 13.317 1.892 ( 1.325 7.723 10.768) 13.317 2.144 ( 2.200 0.103 -3.548) 4.176 2.144 ( 2.200 0.103 3.548) 4.176 2.370 ( -6.419 -5.284 -4.991) 9.697 2.370 ( -6.419 -5.284 4.991) 9.697 2.943 ( 7.067 2.090 -5.734) 9.337 2.943 ( 7.067 2.090 5.734) 9.337 3.153 ( -1.455 -0.025 -9.576) 9.686 3.153 ( -1.455 -0.025 9.576) 9.686 3.321 ( 0.940 9.574 -7.185) 12.007 3.321 ( 0.940 9.574 7.185) 12.007 3.688 ( 3.607 -2.847 -8.948) 10.059 3.688 ( 3.607 -2.847 8.948) 10.059 4.000 ( 2.820 5.041 -12.717) 13.967 4.000 ( 2.820 5.041 12.717) 13.967 4.031 ( 1.967 1.211 -14.928) 15.105 4.031 ( 1.967 1.211 14.928) 15.105 5.106 ( 7.592 9.316 -8.992) 15.010 5.106 ( 7.592 9.316 8.992) 15.010 5.556 ( -1.029 -2.536 -3.459) 4.411 5.556 ( -1.029 -2.536 3.459) 4.411 5.794 ( -1.373 0.925 -8.261) 8.426 5.794 ( -1.373 0.925 8.261) 8.426 6.136 ( -5.253 -13.971 -6.380) 16.232 6.136 ( -5.253 -13.971 6.380) 16.232 6.245 ( -4.150 -0.720 -1.210) 4.382 6.245 ( -4.149 -0.720 1.210) 4.382 6.587 ( -2.346 -0.675 -1.281) 2.757 6.587 ( -2.346 -0.675 1.281) 2.757 6.959 ( -0.182 0.857 -4.420) 4.506 6.959 ( -0.182 0.857 4.420) 4.506 7.654 ( 5.985 6.000 -3.872) 9.317 7.654 ( 5.985 6.000 3.872) 9.317 7.839 ( -2.949 -4.589 -11.896) 13.087 7.839 ( -2.949 -4.589 11.896) 13.087 10.302 ( -1.690 -0.250 -0.322) 1.739 10.302 ( -1.690 -0.250 0.322) 1.739 10.635 ( 4.478 3.628 -4.266) 7.170 10.635 ( 4.478 3.628 4.266) 7.170 10.788 ( 3.127 5.103 -4.812) 7.679 10.788 ( 3.127 5.103 4.812) 7.679 11.012 ( -0.195 -1.273 -10.888) 10.964 11.012 ( -0.195 -1.273 10.888) 10.964 11.178 ( 1.027 2.746 -9.555) 9.995 11.178 ( 1.027 2.746 9.555) 9.995 11.729 ( -11.570 -14.166 -5.786) 19.184 11.729 ( -11.570 -14.166 5.786) 19.184 12.484 ( -1.526 -5.345 -5.159) 7.584 12.484 ( -1.526 -5.345 5.159) 7.584 12.994 ( -1.097 0.109 -3.717) 3.877 12.994 ( -1.097 0.109 3.717) 3.877 13.379 ( -0.697 -0.228 -6.154) 6.197 13.379 ( -0.697 -0.228 6.154) 6.197 14.672 ( -0.377 -0.709 -2.214) 2.356 14.672 ( -0.377 -0.709 2.214) 2.356 14.850 ( 1.068 2.396 -6.188) 6.721 14.850 ( 1.068 2.396 6.188) 6.721 15.501 ( 2.030 2.435 -1.653) 3.575 15.501 ( 2.030 2.435 1.653) 3.575 15.683 ( -1.776 -2.280 -1.042) 3.072 15.683 ( -1.776 -2.280 1.042) 3.072 15.802 ( 0.022 0.714 -2.391) 2.496 15.802 ( 0.022 0.714 2.391) 2.496 16.451 ( 2.124 1.517 -2.384) 3.535 16.451 ( 2.124 1.517 2.384) 3.535 28.610 ( 0.910 0.960 -1.808) 2.240 28.610 ( 0.910 0.960 1.808) 2.240 28.657 ( 0.988 1.306 -0.817) 1.830 28.657 ( 0.988 1.306 0.817) 1.830 28.741 ( -1.715 -1.453 -1.332) 2.613 28.741 ( -1.715 -1.453 1.332) 2.613 29.026 ( -0.086 -0.625 -0.167) 0.653 29.026 ( -0.086 -0.625 0.167) 0.653 29.078 ( 0.008 0.501 -0.405) 0.645 29.078 ( 0.008 0.501 0.405) 0.645 29.212 ( -0.359 -1.732 -1.732) 2.475 29.212 ( -0.359 -1.732 1.732) 2.475 29.426 ( 0.541 2.679 -4.054) 4.889 29.426 ( 0.541 2.679 4.054) 4.889 29.573 ( 3.310 2.631 -1.818) 4.603 29.573 ( 3.310 2.631 1.818) 4.603 30.587 ( -2.682 -4.725 -1.929) 5.765 30.587 ( -2.682 -4.725 1.929) 5.765 31.045 ( -0.415 -1.527 -2.855) 3.264 31.045 ( -0.415 -1.527 2.855) 3.264 31.350 ( 2.925 6.910 -5.810) 9.490 31.350 ( 2.925 6.910 5.810) 9.490 31.950 ( 0.458 0.359 -3.852) 3.896 31.950 ( 0.458 0.359 3.852) 3.896 32.135 ( 3.064 4.135 -1.339) 5.318 32.135 ( 3.064 4.135 1.339) 5.318 32.387 ( 0.752 0.298 -13.587) 13.611 32.387 ( 0.752 0.298 13.587) 13.611 35.789 ( -7.423 -9.422 -1.095) 12.045 35.789 ( -7.423 -9.422 1.095) 12.045 72.155 ( -0.014 -0.010 -1.525) 1.525 72.155 ( -0.014 -0.010 1.525) 1.525 72.326 ( 0.032 0.119 -0.327) 0.350 72.326 ( 0.032 0.119 0.327) 0.350 72.344 ( 0.219 0.190 -0.779) 0.831 72.344 ( 0.219 0.190 0.779) 0.831======================= Grid point 185 (34/36) =======================q-point: ( 0.43 0.14 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.923 ( -6.546 6.922 -10.646) 14.287 1.923 ( -6.546 6.922 10.646) 14.287 2.192 ( 3.716 0.172 -1.749) 4.111 2.192 ( 3.716 0.172 1.749) 4.111 2.282 ( 0.521 -2.065 -4.232) 4.738 2.282 ( 0.521 -2.065 4.232) 4.738 3.035 ( 0.867 -2.902 -4.747) 5.631 3.035 ( 0.867 -2.902 4.747) 5.631 3.118 ( -0.465 0.534 -10.214) 10.239 3.118 ( -0.465 0.534 10.214) 10.239 3.383 ( -4.651 7.860 -8.147) 12.239 3.383 ( -4.651 7.860 8.147) 12.239 3.708 ( 2.366 -3.849 -6.050) 7.551 3.708 ( 2.366 -3.849 6.050) 7.551 4.027 ( -0.711 0.350 -18.476) 18.493 4.027 ( -0.711 0.350 18.476) 18.493 4.077 ( 1.020 -0.500 -10.669) 10.729 4.077 ( 1.020 -0.500 10.669) 10.729 5.244 ( -0.501 1.850 -5.384) 5.715 5.244 ( -0.501 1.850 5.384) 5.715 5.563 ( -1.022 1.290 -3.667) 4.019 5.563 ( -1.022 1.290 3.667) 4.019 5.742 ( -0.909 0.765 -4.880) 5.023 5.742 ( -0.909 0.765 4.880) 5.023 5.991 ( 3.699 -8.508 -4.554) 10.335 5.991 ( 3.699 -8.508 4.554) 10.335 6.231 ( 1.103 1.692 -1.911) 2.780 6.231 ( 1.103 1.692 1.911) 2.780 6.554 ( -1.569 1.536 -0.327) 2.220 6.554 ( -1.569 1.536 0.327) 2.220 6.962 ( -0.518 0.942 -4.342) 4.473 6.962 ( -0.518 0.942 4.342) 4.473 7.740 ( -0.465 0.422 -5.372) 5.409 7.740 ( -0.465 0.422 5.372) 5.409 7.788 ( 1.291 -1.932 -8.947) 9.244 7.788 ( 1.291 -1.932 8.947) 9.244 10.286 ( -0.613 1.174 -0.777) 1.535 10.286 ( -0.613 1.174 0.777) 1.535 10.700 ( -0.635 -0.294 -6.040) 6.081 10.700 ( -0.635 -0.294 6.040) 6.081 10.850 ( 1.973 0.685 -4.641) 5.090 10.850 ( 1.973 0.685 4.641) 5.090 11.005 ( -3.035 1.851 -4.738) 5.924 11.005 ( -3.035 1.851 4.738) 5.924 11.190 ( -0.307 1.286 -5.523) 5.679 11.190 ( -0.307 1.286 5.523) 5.679 11.543 ( 2.272 -4.470 -5.061) 7.125 11.543 ( 2.272 -4.470 5.061) 7.125 12.449 ( 2.922 -4.044 -4.862) 6.967 12.449 ( 2.922 -4.044 4.862) 6.967 12.979 ( -1.791 1.977 -4.198) 4.974 12.979 ( -1.791 1.977 4.198) 4.974 13.373 ( 0.402 -0.098 -4.453) 4.472 13.373 ( 0.402 -0.098 4.453) 4.472 14.664 ( 0.068 -0.283 -1.531) 1.558 14.664 ( 0.068 -0.283 1.531) 1.558 14.873 ( -0.854 1.498 -6.149) 6.387 14.873 ( -0.854 1.498 6.149) 6.387 15.544 ( -0.652 1.049 -1.634) 2.048 15.544 ( -0.652 1.049 1.634) 2.048 15.642 ( 0.739 -1.174 -1.820) 2.288 15.642 ( 0.739 -1.174 1.820) 2.288 15.808 ( -0.478 0.832 -2.349) 2.538 15.808 ( -0.478 0.832 2.349) 2.538 16.475 ( 0.453 -0.769 -0.426) 0.989 16.475 ( 0.453 -0.769 0.426) 0.989 28.626 ( 0.041 -0.082 -0.265) 0.281 28.626 ( 0.041 -0.082 0.265) 0.281 28.675 ( -0.730 0.746 -2.290) 2.517 28.675 ( -0.730 0.746 2.290) 2.517 28.714 ( 0.245 0.072 -1.685) 1.704 28.714 ( 0.245 0.072 1.685) 1.704 29.021 ( 0.188 -0.376 -0.440) 0.608 29.021 ( 0.188 -0.376 0.440) 0.608 29.083 ( 0.017 0.247 -0.536) 0.590 29.083 ( 0.017 0.247 0.536) 0.590 29.200 ( 1.013 -1.515 -1.611) 2.433 29.200 ( 1.013 -1.515 1.611) 2.433 29.441 ( -1.810 2.471 -4.479) 5.426 29.441 ( -1.810 2.471 4.479) 5.426 29.616 ( 0.491 -0.765 -0.567) 1.071 29.616 ( 0.491 -0.765 0.567) 1.071 30.539 ( 1.492 -2.223 -1.136) 2.909 30.539 ( 1.492 -2.223 1.136) 2.909 31.031 ( 0.646 -1.216 -3.571) 3.827 31.031 ( 0.646 -1.216 3.571) 3.827 31.413 ( -2.585 4.357 -6.577) 8.302 31.413 ( -2.585 4.357 6.577) 8.302 31.954 ( -0.132 -0.161 -4.367) 4.372 31.954 ( -0.132 -0.161 4.367) 4.372 32.191 ( -0.611 1.645 -3.092) 3.555 32.191 ( -0.611 1.645 3.092) 3.555 32.393 ( 0.363 -0.817 -6.125) 6.190 32.393 ( 0.363 -0.817 6.125) 6.190 35.672 ( 1.364 -2.363 -2.236) 3.528 35.672 ( 1.364 -2.363 2.236) 3.528 72.155 ( -0.003 0.006 -1.534) 1.534 72.155 ( -0.003 0.006 1.534) 1.534 72.327 ( -0.055 0.094 -0.295) 0.314 72.327 ( -0.055 0.094 0.295) 0.314 72.347 ( 0.018 -0.030 -0.769) 0.770 72.347 ( 0.018 -0.030 0.769) 0.770======================= Grid point 189 (35/36) =======================q-point: (-0.43 0.14 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.856 ( -6.523 3.900 -13.499) 15.491 1.856 ( -6.523 3.900 13.499) 15.491 2.183 ( -2.450 -3.301 -3.572) 5.446 2.183 ( -2.450 -3.301 3.572) 5.446 2.381 ( 8.402 2.677 -1.186) 8.898 2.381 ( 8.402 2.677 1.186) 8.898 2.936 ( -4.723 -5.088 -14.036) 15.659 2.936 ( -4.723 -5.088 14.036) 15.659 3.136 ( -1.183 2.722 -3.023) 4.236 3.136 ( -1.183 2.722 3.023) 4.236 3.324 ( -7.610 3.311 -7.431) 11.140 3.324 ( -7.610 3.311 7.431) 11.140 3.690 ( 0.422 -4.429 -9.806) 10.768 3.690 ( 0.422 -4.429 9.806) 10.768 4.002 ( -4.019 0.127 -10.092) 10.863 4.002 ( -4.019 0.127 10.092) 10.863 4.034 ( -3.582 -1.449 -2.293) 4.493 4.034 ( -3.582 -1.449 2.293) 4.493 5.112 ( -12.127 -2.278 -8.879) 15.202 5.112 ( -12.127 -2.278 8.879) 15.202 5.550 ( 2.763 -0.021 -2.915) 4.016 5.550 ( 2.763 -0.021 2.915) 4.016 5.795 ( 0.156 1.656 -5.871) 6.102 5.795 ( 0.156 1.656 5.871) 6.102 6.101 ( 12.705 0.170 -2.809) 13.013 6.101 ( 12.705 0.170 2.809) 13.013 6.290 ( 4.522 0.007 -2.751) 5.293 6.290 ( 4.522 0.007 2.751) 5.293 6.578 ( 2.017 2.250 -1.363) 3.315 6.578 ( 2.017 2.250 1.363) 3.315 6.958 ( -0.762 0.619 -3.471) 3.608 6.958 ( -0.762 0.619 3.471) 3.608 7.652 ( -8.148 -2.085 -2.970) 8.920 7.652 ( -8.148 -2.085 2.970) 8.920 7.840 ( 5.394 0.203 -12.076) 13.228 7.840 ( 5.394 0.203 12.076) 13.228 10.303 ( 1.158 1.260 -2.021) 2.648 10.303 ( 1.158 1.260 2.021) 2.648 10.627 ( -5.235 -1.557 -7.360) 9.165 10.627 ( -5.235 -1.557 7.360) 9.165 10.804 ( -7.216 -1.280 -0.822) 7.374 10.804 ( -7.216 -1.280 0.822) 7.374 11.000 ( 2.375 0.348 -8.807) 9.128 11.000 ( 2.375 0.348 8.807) 9.128 11.181 ( -3.111 0.303 -4.654) 5.606 11.181 ( -3.111 0.303 4.654) 5.606 11.724 ( 18.008 3.191 -2.915) 18.519 11.724 ( 18.008 3.191 2.915) 18.519 12.496 ( 5.666 -1.992 -3.955) 7.192 12.496 ( 5.666 -1.992 3.955) 7.192 12.981 ( 0.172 1.716 -4.454) 4.777 12.981 ( 0.172 1.716 4.454) 4.777 13.385 ( 0.648 0.155 -6.377) 6.412 13.385 ( 0.648 0.155 6.377) 6.412 14.670 ( 0.754 0.076 -2.160) 2.289 14.670 ( 0.754 0.076 2.160) 2.289 14.850 ( -2.574 0.248 -6.229) 6.745 14.850 ( -2.574 0.248 6.229) 6.745 15.501 ( -3.105 -0.520 -1.658) 3.558 15.501 ( -3.105 -0.520 1.658) 3.558 15.683 ( 2.853 0.362 -0.488) 2.917 15.683 ( 2.853 0.362 0.488) 2.917 15.802 ( -0.635 0.338 -2.263) 2.375 15.802 ( -0.635 0.338 2.263) 2.375 16.451 ( -2.376 -1.090 -2.691) 3.751 16.451 ( -2.376 -1.090 2.691) 3.751 28.610 ( -1.210 -0.347 -1.283) 1.797 28.610 ( -1.210 -0.347 1.283) 1.797 28.653 ( -1.639 0.017 -2.375) 2.886 28.653 ( -1.639 0.017 2.375) 2.886 28.744 ( 2.047 0.598 -1.822) 2.805 28.744 ( 2.047 0.598 1.822) 2.805 29.025 ( 0.570 -0.195 -0.422) 0.735 29.025 ( 0.570 -0.195 0.422) 0.735 29.081 ( -0.406 0.089 -0.353) 0.545 29.081 ( -0.406 0.089 0.353) 0.545 29.215 ( 1.863 -0.776 -1.710) 2.646 29.215 ( 1.863 -0.776 1.710) 2.646 29.417 ( -2.925 1.289 -3.981) 5.105 29.417 ( -2.925 1.289 3.981) 5.105 29.575 ( -3.782 -1.583 -2.458) 4.780 29.575 ( -3.782 -1.583 2.458) 4.780 30.590 ( 5.474 -0.242 -2.085) 5.863 30.590 ( 5.474 -0.242 2.085) 5.863 31.043 ( 1.476 -0.337 -3.115) 3.463 31.043 ( 1.476 -0.337 3.115) 3.463 31.349 ( -7.458 0.996 -6.185) 9.740 31.349 ( -7.458 0.996 6.185) 9.740 31.946 ( -0.564 -0.021 -3.162) 3.212 31.946 ( -0.564 -0.021 3.162) 3.212 32.140 ( -5.119 -0.861 -2.218) 5.645 32.140 ( -5.119 -0.861 2.218) 5.645 32.386 ( -0.592 -0.435 -13.550) 13.570 32.386 ( -0.592 -0.435 13.550) 13.570 35.789 ( 11.871 1.718 -1.178) 12.053 35.789 ( 11.871 1.718 1.178) 12.053 72.155 ( 0.016 0.007 -1.525) 1.525 72.155 ( 0.016 0.007 1.525) 1.525 72.326 ( -0.120 0.033 -0.242) 0.272 72.326 ( -0.120 0.033 0.242) 0.272 72.344 ( -0.274 -0.095 -0.743) 0.797 72.344 ( -0.274 -0.095 0.743) 0.797======================= Grid point 199 (36/36) =======================q-point: ( 0.29 0.29 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.047 ( 7.420 6.880 -5.576) 11.554 2.047 ( 7.420 6.880 5.576) 11.554 2.158 ( -3.528 2.030 -4.240) 5.877 2.158 ( -3.528 2.030 4.240) 5.877 2.256 ( -3.086 -7.017 -2.753) 8.145 2.256 ( -3.086 -7.017 2.753) 8.145 2.997 ( 1.962 2.591 -3.730) 4.947 2.997 ( 1.962 2.591 3.730) 4.947 3.133 ( -0.809 -1.219 -11.277) 11.371 3.133 ( -0.809 -1.219 11.277) 11.371 3.494 ( 3.832 6.048 -7.008) 10.019 3.494 ( 3.832 6.048 7.008) 10.019 3.638 ( -1.395 -1.930 -4.037) 4.687 3.638 ( -1.395 -1.930 4.037) 4.687 4.036 ( 1.002 0.587 -18.455) 18.491 4.036 ( 1.002 0.587 18.455) 18.491 4.059 ( -0.603 0.254 -15.250) 15.264 4.059 ( -0.603 0.254 15.250) 15.264 5.256 ( 2.005 3.893 -3.967) 5.909 5.256 ( 2.005 3.893 3.967) 5.909 5.576 ( 3.354 5.803 -4.958) 8.337 5.576 ( 3.354 5.803 4.958) 8.337 5.798 ( -0.552 -2.083 -6.992) 7.317 5.798 ( -0.552 -2.083 6.992) 7.317 5.865 ( -5.967 -10.368 -4.593) 12.814 5.865 ( -5.967 -10.368 4.593) 12.814 6.240 ( -0.840 -0.216 -1.676) 1.887 6.240 ( -0.840 -0.216 1.676) 1.887 6.578 ( 0.193 -0.186 -0.596) 0.653 6.578 ( 0.193 -0.186 0.596) 0.653 6.975 ( 0.304 0.578 -6.691) 6.723 6.975 ( 0.304 0.578 6.691) 6.723 7.738 ( 1.376 2.113 -6.566) 7.034 7.738 ( 1.376 2.113 6.566) 7.034 7.768 ( -1.255 -1.942 -9.859) 10.126 7.768 ( -1.255 -1.942 9.859) 10.126 10.302 ( 0.038 0.109 -0.962) 0.969 10.302 ( 0.038 0.109 0.962) 0.969 10.692 ( 1.400 1.887 -9.130) 9.428 10.692 ( 1.400 1.887 9.130) 9.428 10.848 ( -0.882 -0.004 -1.624) 1.848 10.848 ( -0.882 -0.004 1.624) 1.848 11.039 ( 3.333 4.428 -7.776) 9.549 11.039 ( 3.333 4.428 7.776) 9.549 11.209 ( -0.316 -0.123 -10.398) 10.403 11.209 ( -0.316 -0.123 10.398) 10.403 11.492 ( -4.451 -7.981 -4.661) 10.258 11.492 ( -4.451 -7.981 4.661) 10.258 12.397 ( -1.823 -2.754 -7.115) 7.844 12.397 ( -1.823 -2.754 7.115) 7.844 13.009 ( 0.839 0.999 -2.214) 2.570 13.009 ( 0.839 0.999 2.214) 2.570 13.369 ( -0.509 -0.610 -3.236) 3.332 13.369 ( -0.509 -0.610 3.236) 3.332 14.662 ( -0.111 -0.258 -0.869) 0.914 14.662 ( -0.111 -0.258 0.869) 0.914 14.891 ( 0.762 1.323 -6.300) 6.483 14.891 ( 0.762 1.323 6.300) 6.483 15.556 ( 1.698 2.890 -2.263) 4.045 15.556 ( 1.698 2.890 2.263) 4.045 15.629 ( -1.702 -2.886 -1.917) 3.860 15.629 ( -1.702 -2.886 1.917) 3.860 15.819 ( 0.363 0.631 -3.372) 3.449 15.819 ( 0.363 0.631 3.372) 3.449 16.463 ( 0.016 0.036 -0.759) 0.760 16.463 ( 0.016 0.036 0.759) 0.760 28.624 ( 0.232 0.377 -0.458) 0.637 28.624 ( 0.232 0.377 0.458) 0.637 28.684 ( 0.859 1.262 -1.081) 1.871 28.684 ( 0.859 1.262 1.081) 1.871 28.716 ( -0.750 -1.065 -2.384) 2.716 28.716 ( -0.750 -1.065 2.384) 2.716 29.017 ( -0.104 -0.195 -0.174) 0.281 29.017 ( -0.104 -0.195 0.174) 0.281 29.085 ( 0.008 0.139 -0.239) 0.277 29.085 ( 0.008 0.139 0.239) 0.277 29.181 ( -0.661 -1.081 -1.789) 2.192 29.181 ( -0.661 -1.081 1.789) 2.192 29.478 ( 1.316 1.974 -4.815) 5.368 29.478 ( 1.316 1.974 4.815) 5.368 29.599 ( 0.107 0.265 -0.724) 0.778 29.599 ( 0.107 0.265 0.724) 0.778 30.512 ( -1.379 -2.236 -0.786) 2.742 30.512 ( -1.379 -2.236 0.786) 2.742 31.018 ( -0.470 -0.855 -4.413) 4.520 31.018 ( -0.470 -0.855 4.413) 4.520 31.465 ( 2.110 3.610 -3.788) 5.642 31.465 ( 2.110 3.610 3.788) 5.642 31.951 ( 0.058 -0.079 -2.286) 2.288 31.951 ( 0.058 -0.079 2.286) 2.288 32.210 ( 1.387 2.693 -1.181) 3.251 32.210 ( 1.387 2.693 1.181) 3.251 32.380 ( -0.342 -0.704 -6.008) 6.059 32.380 ( -0.342 -0.704 6.008) 6.059 35.648 ( -2.318 -4.016 -0.898) 4.723 35.648 ( -2.318 -4.016 0.898) 4.723 72.155 ( 0.001 0.001 -1.534) 1.534 72.155 ( 0.001 0.001 1.534) 1.534 72.328 ( 0.043 0.074 -0.176) 0.195 72.328 ( 0.043 0.074 0.176) 0.195 72.346 ( 0.025 0.045 -0.394) 0.397 72.346 ( 0.025 0.045 0.394) 0.397=================== 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 3/29988 10.0 26.573 26.573 60.308 -0.000 0.000 0.000 3/29988 20.0 11.002 11.002 23.079 -0.000 -0.000 0.000 3/29988 30.0 6.226 6.226 14.043 -0.000 -0.000 0.000 3/29988 40.0 4.301 4.301 9.985 -0.000 -0.000 0.000 3/29988 50.0 3.278 3.278 7.769 -0.000 -0.000 0.000 3/29988 60.0 2.652 2.652 6.379 -0.000 -0.000 0.000 3/29988 70.0 2.233 2.233 5.422 -0.000 -0.000 0.000 3/29988 80.0 1.934 1.934 4.721 -0.000 -0.000 0.000 3/29988 90.0 1.709 1.709 4.183 -0.000 -0.000 0.000 3/29988 100.0 1.534 1.534 3.757 -0.000 -0.000 0.000 3/29988 110.0 1.394 1.394 3.412 -0.000 -0.000 0.000 3/29988 120.0 1.279 1.279 3.126 -0.000 -0.000 0.000 3/29988 130.0 1.183 1.183 2.886 -0.000 -0.000 0.000 3/29988 140.0 1.101 1.101 2.681 -0.000 -0.000 0.000 3/29988 150.0 1.030 1.030 2.505 -0.000 -0.000 0.000 3/29988 160.0 0.969 0.969 2.353 -0.000 -0.000 0.000 3/29988 170.0 0.915 0.915 2.220 -0.000 -0.000 0.000 3/29988 180.0 0.867 0.867 2.103 -0.000 -0.000 0.000 3/29988 190.0 0.825 0.825 2.000 -0.000 -0.000 0.000 3/29988 200.0 0.786 0.786 1.909 -0.000 -0.000 0.000 3/29988 210.0 0.752 0.752 1.828 -0.000 -0.000 0.000 3/29988 220.0 0.721 0.721 1.756 -0.000 -0.000 0.000 3/29988 230.0 0.692 0.692 1.691 -0.000 -0.000 0.000 3/29988 240.0 0.666 0.666 1.633 -0.000 -0.000 0.000 3/29988 250.0 0.643 0.643 1.581 -0.000 -0.000 0.000 3/29988 260.0 0.621 0.621 1.533 -0.000 -0.000 0.000 3/29988 270.0 0.601 0.601 1.491 -0.000 -0.000 0.000 3/29988 280.0 0.582 0.582 1.451 -0.000 -0.000 0.000 3/29988 290.0 0.564 0.564 1.416 -0.000 -0.000 0.000 3/29988 300.0 0.548 0.548 1.383 -0.000 -0.000 0.000 3/29988 310.0 0.533 0.533 1.353 -0.000 -0.000 0.000 3/29988 320.0 0.519 0.519 1.325 -0.000 -0.000 0.000 3/29988 330.0 0.506 0.506 1.299 -0.000 -0.000 0.000 3/29988 340.0 0.493 0.493 1.274 -0.000 -0.000 0.000 3/29988 350.0 0.481 0.481 1.252 -0.000 -0.000 0.000 3/29988 360.0 0.470 0.470 1.230 -0.000 -0.000 0.000 3/29988 370.0 0.460 0.460 1.210 -0.000 -0.000 0.000 3/29988 380.0 0.450 0.450 1.191 -0.000 -0.000 0.000 3/29988 390.0 0.440 0.440 1.172 -0.000 -0.000 0.000 3/29988 400.0 0.431 0.431 1.155 -0.000 -0.000 0.000 3/29988 410.0 0.422 0.422 1.138 -0.000 -0.000 0.000 3/29988 420.0 0.414 0.414 1.122 -0.000 -0.000 0.000 3/29988 430.0 0.406 0.406 1.106 -0.000 -0.000 0.000 3/29988 440.0 0.399 0.399 1.091 -0.000 -0.000 0.000 3/29988 450.0 0.391 0.391 1.077 -0.000 -0.000 0.000 3/29988 460.0 0.384 0.384 1.063 -0.000 -0.000 0.000 3/29988 470.0 0.378 0.378 1.049 -0.000 -0.000 0.000 3/29988 480.0 0.371 0.371 1.036 -0.000 -0.000 0.000 3/29988 490.0 0.365 0.365 1.023 -0.000 -0.000 0.000 3/29988 500.0 0.359 0.359 1.011 -0.000 -0.000 0.000 3/29988 510.0 0.353 0.353 0.999 -0.000 -0.000 0.000 3/29988 520.0 0.347 0.347 0.987 -0.000 -0.000 0.000 3/29988 530.0 0.342 0.342 0.975 -0.000 -0.000 0.000 3/29988 540.0 0.337 0.337 0.964 -0.000 -0.000 0.000 3/29988 550.0 0.331 0.331 0.953 -0.000 -0.000 0.000 3/29988 560.0 0.326 0.326 0.942 -0.000 -0.000 0.000 3/29988 570.0 0.322 0.322 0.931 -0.000 -0.000 0.000 3/29988 580.0 0.317 0.317 0.921 -0.000 -0.000 0.000 3/29988 590.0 0.312 0.312 0.911 -0.000 -0.000 0.000 3/29988 600.0 0.308 0.308 0.900 -0.000 -0.000 0.000 3/29988 610.0 0.304 0.304 0.891 -0.000 -0.000 0.000 3/29988 620.0 0.300 0.300 0.881 -0.000 -0.000 0.000 3/29988 630.0 0.296 0.296 0.871 -0.000 -0.000 0.000 3/29988 640.0 0.292 0.292 0.862 -0.000 -0.000 0.000 3/29988 650.0 0.288 0.288 0.853 -0.000 -0.000 0.000 3/29988 660.0 0.284 0.284 0.844 -0.000 -0.000 0.000 3/29988 670.0 0.280 0.280 0.835 -0.000 -0.000 0.000 3/29988 680.0 0.277 0.277 0.827 -0.000 -0.000 0.000 3/29988 690.0 0.273 0.273 0.818 -0.000 -0.000 0.000 3/29988 700.0 0.270 0.270 0.810 -0.000 -0.000 0.000 3/29988 710.0 0.267 0.267 0.802 -0.000 -0.000 0.000 3/29988 720.0 0.263 0.263 0.793 -0.000 -0.000 0.000 3/29988 730.0 0.260 0.260 0.786 -0.000 -0.000 0.000 3/29988 740.0 0.257 0.257 0.778 -0.000 -0.000 0.000 3/29988 750.0 0.254 0.254 0.770 -0.000 -0.000 0.000 3/29988 760.0 0.251 0.251 0.763 -0.000 -0.000 0.000 3/29988 770.0 0.248 0.248 0.755 -0.000 -0.000 0.000 3/29988 780.0 0.246 0.246 0.748 -0.000 -0.000 0.000 3/29988 790.0 0.243 0.243 0.741 -0.000 -0.000 0.000 3/29988 800.0 0.240 0.240 0.734 -0.000 -0.000 0.000 3/29988 810.0 0.237 0.237 0.727 -0.000 -0.000 0.000 3/29988 820.0 0.235 0.235 0.720 -0.000 -0.000 0.000 3/29988 830.0 0.232 0.232 0.713 -0.000 -0.000 0.000 3/29988 840.0 0.230 0.230 0.707 -0.000 -0.000 0.000 3/29988 850.0 0.227 0.227 0.700 -0.000 -0.000 0.000 3/29988 860.0 0.225 0.225 0.694 -0.000 -0.000 0.000 3/29988 870.0 0.223 0.223 0.687 -0.000 -0.000 0.000 3/29988 880.0 0.221 0.221 0.681 -0.000 -0.000 0.000 3/29988 890.0 0.218 0.218 0.675 -0.000 -0.000 0.000 3/29988 900.0 0.216 0.216 0.669 -0.000 -0.000 0.000 3/29988 910.0 0.214 0.214 0.663 -0.000 -0.000 0.000 3/29988 920.0 0.212 0.212 0.657 -0.000 -0.000 0.000 3/29988 930.0 0.210 0.210 0.652 -0.000 -0.000 0.000 3/29988 940.0 0.208 0.208 0.646 -0.000 -0.000 0.000 3/29988 950.0 0.206 0.206 0.640 -0.000 -0.000 0.000 3/29988 960.0 0.204 0.204 0.635 -0.000 -0.000 0.000 3/29988 970.0 0.202 0.202 0.630 -0.000 -0.000 0.000 3/29988 980.0 0.200 0.200 0.624 -0.000 -0.000 0.000 3/29988 990.0 0.198 0.198 0.619 -0.000 -0.000 0.000 3/29988 1000.0 0.196 0.196 0.614 -0.000 -0.000 0.000 3/29988Thermal conductivity related properties were written into "kappa-m776.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 05:54:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|