# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/e72c7467-7d32-4525-a8fc-df3773b132a9/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 CsBrO3 / R3m (160) / materials id 28873](https://mdr.nims.go.jp/datasets/68e1feeb-68e3-48e5-aed8-2283a2b40a2f) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 07:37:34]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R3m (160)Number of symmetry operations in supercell: 144------------------------------ primitive cell ------------------------------Lattice vectors: a 3.215488226309278 1.856462993035730 2.738728159999997 b -3.215488226309272 1.856462993035730 2.738728159999997 c 0.000000000000003 -3.712925986071467 2.738728159999997Atomic positions (fractional): *1 O 0.11057257709249 0.52346382585690 0.52346382585690 15.999 2 O 0.52346382585690 0.52346382585690 0.11057257709249 15.999 3 O 0.52346382585690 0.11057257709250 0.52346382585690 15.999 *4 Br 0.46969048739184 0.46969048739184 0.46969048739184 79.904 *5 Cs 0.00187927713521 0.00187927713521 0.00187927713521 132.905-------------------------------- unit cell ---------------------------------Lattice vectors: a 6.430976452618551 0.000000000000000 0.000000000000000 b -3.215488226309275 5.569388979107197 0.000000000000000 c 0.000000000000000 0.000000000000000 8.216184479999999Atomic positions (fractional): *1 O 0.39140583415706 0.19570291707853 0.71916674293543 15.999 > 1 2 O 0.80429708292147 0.60859416584294 0.71916674293543 15.999 > 2 3 O 0.80429708292147 0.19570291707853 0.71916674293543 15.999 > 3 4 O 0.05807250082373 0.52903625041186 0.05250007626876 15.999 > 1 5 O 0.47096374958813 0.94192749917627 0.05250007626876 15.999 > 2 6 O 0.47096374958813 0.52903625041186 0.05250007626876 15.999 > 3 7 O 0.72473916749040 0.86236958374520 0.38583340960210 15.999 > 1 8 O 0.13763041625480 0.27526083250960 0.38583340960210 15.999 > 2 9 O 0.13763041625480 0.86236958374520 0.38583340960210 15.999 > 3 *10 Br 0.66666666666667 0.33333333333333 0.80302382072517 79.904 > 4 11 Br 0.33333333333333 0.66666666666667 0.13635715405850 79.904 > 4 12 Br 0.00000000000000 0.00000000000000 0.46969048739183 79.904 > 4 *13 Cs 0.66666666666667 0.33333333333333 0.33521261046854 132.905 > 5 14 Cs 0.33333333333333 0.66666666666667 0.66854594380188 132.905 > 5 15 Cs 0.00000000000000 0.00000000000000 0.00187927713521 132.905 > 5-------------------------------- super cell --------------------------------Lattice vectors: a 12.861952905237102 0.000000000000000 0.000000000000000 b -6.430976452618550 11.138777958214394 0.000000000000000 c 0.000000000000000 0.000000000000000 16.432368959999998Atomic positions (fractional): *1 O 0.19570291707853 0.09785145853927 0.35958337146772 15.999 > 1 2 O 0.69570291707853 0.09785145853927 0.35958337146772 15.999 > 1 3 O 0.19570291707853 0.59785145853927 0.35958337146772 15.999 > 1 4 O 0.69570291707853 0.59785145853927 0.35958337146772 15.999 > 1 5 O 0.19570291707853 0.09785145853927 0.85958337146772 15.999 > 1 6 O 0.69570291707853 0.09785145853927 0.85958337146772 15.999 > 1 7 O 0.19570291707853 0.59785145853927 0.85958337146772 15.999 > 1 8 O 0.69570291707853 0.59785145853927 0.85958337146772 15.999 > 1 9 O 0.40214854146073 0.30429708292147 0.35958337146772 15.999 > 2 10 O 0.90214854146073 0.30429708292147 0.35958337146772 15.999 > 2 11 O 0.40214854146073 0.80429708292147 0.35958337146772 15.999 > 2 12 O 0.90214854146073 0.80429708292147 0.35958337146772 15.999 > 2 13 O 0.40214854146073 0.30429708292147 0.85958337146772 15.999 > 2 14 O 0.90214854146073 0.30429708292147 0.85958337146772 15.999 > 2 15 O 0.40214854146073 0.80429708292147 0.85958337146772 15.999 > 2 16 O 0.90214854146073 0.80429708292147 0.85958337146772 15.999 > 2 17 O 0.40214854146073 0.09785145853927 0.35958337146772 15.999 > 3 18 O 0.90214854146073 0.09785145853927 0.35958337146772 15.999 > 3 19 O 0.40214854146073 0.59785145853927 0.35958337146772 15.999 > 3 20 O 0.90214854146073 0.59785145853927 0.35958337146772 15.999 > 3 21 O 0.40214854146073 0.09785145853927 0.85958337146772 15.999 > 3 22 O 0.90214854146073 0.09785145853927 0.85958337146772 15.999 > 3 23 O 0.40214854146073 0.59785145853927 0.85958337146772 15.999 > 3 24 O 0.90214854146073 0.59785145853927 0.85958337146772 15.999 > 3 25 O 0.02903625041186 0.26451812520593 0.02625003813438 15.999 > 1 26 O 0.52903625041186 0.26451812520593 0.02625003813438 15.999 > 1 27 O 0.02903625041186 0.76451812520593 0.02625003813438 15.999 > 1 28 O 0.52903625041186 0.76451812520593 0.02625003813438 15.999 > 1 29 O 0.02903625041186 0.26451812520593 0.52625003813438 15.999 > 1 30 O 0.52903625041186 0.26451812520593 0.52625003813438 15.999 > 1 31 O 0.02903625041186 0.76451812520593 0.52625003813438 15.999 > 1 32 O 0.52903625041186 0.76451812520593 0.52625003813438 15.999 > 1 33 O 0.23548187479407 0.47096374958814 0.02625003813438 15.999 > 2 34 O 0.73548187479407 0.47096374958814 0.02625003813438 15.999 > 2 35 O 0.23548187479407 0.97096374958814 0.02625003813438 15.999 > 2 36 O 0.73548187479407 0.97096374958814 0.02625003813438 15.999 > 2 37 O 0.23548187479407 0.47096374958814 0.52625003813438 15.999 > 2 38 O 0.73548187479407 0.47096374958814 0.52625003813438 15.999 > 2 39 O 0.23548187479407 0.97096374958814 0.52625003813438 15.999 > 2 40 O 0.73548187479407 0.97096374958814 0.52625003813438 15.999 > 2 41 O 0.23548187479407 0.26451812520593 0.02625003813438 15.999 > 3 42 O 0.73548187479407 0.26451812520593 0.02625003813438 15.999 > 3 43 O 0.23548187479407 0.76451812520593 0.02625003813438 15.999 > 3 44 O 0.73548187479407 0.76451812520593 0.02625003813438 15.999 > 3 45 O 0.23548187479407 0.26451812520593 0.52625003813438 15.999 > 3 46 O 0.73548187479407 0.26451812520593 0.52625003813438 15.999 > 3 47 O 0.23548187479407 0.76451812520593 0.52625003813438 15.999 > 3 48 O 0.73548187479407 0.76451812520593 0.52625003813438 15.999 > 3 49 O 0.36236958374520 0.43118479187260 0.19291670480105 15.999 > 1 50 O 0.86236958374520 0.43118479187260 0.19291670480105 15.999 > 1 51 O 0.36236958374520 0.93118479187260 0.19291670480105 15.999 > 1 52 O 0.86236958374520 0.93118479187260 0.19291670480105 15.999 > 1 53 O 0.36236958374520 0.43118479187260 0.69291670480105 15.999 > 1 54 O 0.86236958374520 0.43118479187260 0.69291670480105 15.999 > 1 55 O 0.36236958374520 0.93118479187260 0.69291670480105 15.999 > 1 56 O 0.86236958374520 0.93118479187260 0.69291670480105 15.999 > 1 57 O 0.06881520812740 0.13763041625480 0.19291670480105 15.999 > 2 58 O 0.56881520812740 0.13763041625480 0.19291670480105 15.999 > 2 59 O 0.06881520812740 0.63763041625480 0.19291670480105 15.999 > 2 60 O 0.56881520812740 0.63763041625480 0.19291670480105 15.999 > 2 61 O 0.06881520812740 0.13763041625480 0.69291670480105 15.999 > 2 62 O 0.56881520812740 0.13763041625480 0.69291670480105 15.999 > 2 63 O 0.06881520812740 0.63763041625480 0.69291670480105 15.999 > 2 64 O 0.56881520812740 0.63763041625480 0.69291670480105 15.999 > 2 65 O 0.06881520812740 0.43118479187260 0.19291670480105 15.999 > 3 66 O 0.56881520812740 0.43118479187260 0.19291670480105 15.999 > 3 67 O 0.06881520812740 0.93118479187260 0.19291670480105 15.999 > 3 68 O 0.56881520812740 0.93118479187260 0.19291670480105 15.999 > 3 69 O 0.06881520812740 0.43118479187260 0.69291670480105 15.999 > 3 70 O 0.56881520812740 0.43118479187260 0.69291670480105 15.999 > 3 71 O 0.06881520812740 0.93118479187260 0.69291670480105 15.999 > 3 72 O 0.56881520812740 0.93118479187260 0.69291670480105 15.999 > 3 *73 Br 0.33333333333333 0.16666666666667 0.40151191036258 79.904 > 4 74 Br 0.83333333333333 0.16666666666667 0.40151191036258 79.904 > 4 75 Br 0.33333333333333 0.66666666666667 0.40151191036258 79.904 > 4 76 Br 0.83333333333333 0.66666666666667 0.40151191036258 79.904 > 4 77 Br 0.33333333333333 0.16666666666667 0.90151191036258 79.904 > 4 78 Br 0.83333333333333 0.16666666666667 0.90151191036258 79.904 > 4 79 Br 0.33333333333333 0.66666666666667 0.90151191036258 79.904 > 4 80 Br 0.83333333333333 0.66666666666667 0.90151191036258 79.904 > 4 81 Br 0.16666666666667 0.33333333333333 0.06817857702925 79.904 > 4 82 Br 0.66666666666667 0.33333333333333 0.06817857702925 79.904 > 4 83 Br 0.16666666666667 0.83333333333333 0.06817857702925 79.904 > 4 84 Br 0.66666666666667 0.83333333333333 0.06817857702925 79.904 > 4 85 Br 0.16666666666667 0.33333333333333 0.56817857702925 79.904 > 4 86 Br 0.66666666666667 0.33333333333333 0.56817857702925 79.904 > 4 87 Br 0.16666666666667 0.83333333333333 0.56817857702925 79.904 > 4 88 Br 0.66666666666667 0.83333333333333 0.56817857702925 79.904 > 4 89 Br 0.00000000000000 0.00000000000000 0.23484524369592 79.904 > 4 90 Br 0.50000000000000 0.00000000000000 0.23484524369592 79.904 > 4 91 Br 0.00000000000000 0.50000000000000 0.23484524369592 79.904 > 4 92 Br 0.50000000000000 0.50000000000000 0.23484524369592 79.904 > 4 93 Br 0.00000000000000 0.00000000000000 0.73484524369592 79.904 > 4 94 Br 0.50000000000000 0.00000000000000 0.73484524369592 79.904 > 4 95 Br 0.00000000000000 0.50000000000000 0.73484524369592 79.904 > 4 96 Br 0.50000000000000 0.50000000000000 0.73484524369592 79.904 > 4 *97 Cs 0.33333333333333 0.16666666666667 0.16760630523427 132.905 > 5 98 Cs 0.83333333333333 0.16666666666667 0.16760630523427 132.905 > 5 99 Cs 0.33333333333333 0.66666666666667 0.16760630523427 132.905 > 5 100 Cs 0.83333333333333 0.66666666666667 0.16760630523427 132.905 > 5 101 Cs 0.33333333333333 0.16666666666667 0.66760630523427 132.905 > 5 102 Cs 0.83333333333333 0.16666666666667 0.66760630523427 132.905 > 5 103 Cs 0.33333333333333 0.66666666666667 0.66760630523427 132.905 > 5 104 Cs 0.83333333333333 0.66666666666667 0.66760630523427 132.905 > 5 105 Cs 0.16666666666667 0.33333333333333 0.33427297190094 132.905 > 5 106 Cs 0.66666666666667 0.33333333333333 0.33427297190094 132.905 > 5 107 Cs 0.16666666666667 0.83333333333333 0.33427297190094 132.905 > 5 108 Cs 0.66666666666667 0.83333333333333 0.33427297190094 132.905 > 5 109 Cs 0.16666666666667 0.33333333333333 0.83427297190094 132.905 > 5 110 Cs 0.66666666666667 0.33333333333333 0.83427297190094 132.905 > 5 111 Cs 0.16666666666667 0.83333333333333 0.83427297190094 132.905 > 5 112 Cs 0.66666666666667 0.83333333333333 0.83427297190094 132.905 > 5 113 Cs 0.00000000000000 0.00000000000000 0.00093963856760 132.905 > 5 114 Cs 0.50000000000000 0.00000000000000 0.00093963856760 132.905 > 5 115 Cs 0.00000000000000 0.50000000000000 0.00093963856760 132.905 > 5 116 Cs 0.50000000000000 0.50000000000000 0.00093963856760 132.905 > 5 117 Cs 0.00000000000000 0.00000000000000 0.50093963856760 132.905 > 5 118 Cs 0.50000000000000 0.00000000000000 0.50093963856760 132.905 > 5 119 Cs 0.00000000000000 0.50000000000000 0.50093963856760 132.905 > 5 120 Cs 0.50000000000000 0.50000000000000 0.50093963856760 132.905 > 5----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.1364155 0.0000000 0.0000000 0.0000000 3.1364155 0.0000000 0.0000000 0.0000000 2.6658273-------------------------- Born effective charges -------------------------- 1 O -1.7994902 -0.5071002 -0.5315134 -0.5071002 -1.2139413 -0.3068694 -0.0606843 -0.0350361 -0.8705586 2 O -0.9211669 -0.0000000 0.0000000 -0.0000000 -2.0922646 0.6137389 0.0000000 0.0700722 -0.8705586 3 O -1.7994902 0.5071002 0.5315134 0.5071002 -1.2139413 -0.3068694 0.0606843 -0.0350361 -0.8705586 4 Br 3.1007603 -0.0000000 0.0000000 -0.0000000 3.1007603 -0.0000000 0.0000000 0.0000000 1.3383099 5 Cs 1.4193870 0.0000000 0.0000000 -0.0000000 1.4193870 -0.0000000 0.0000000 0.0000000 1.2733660----------------------------------------------------------------------------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: 360/360Permutation basis: 3642/3642Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 502Number of blocks in projector: 342Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 220Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 192Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 90Use standard eigh solver.Tree of FC basis block matrices:- (502, 493), data: False|-- (90, 87), data: True|-- (192, 190), data: True|-- (220, 216), data: True-----Solver_atoms: 1 -- 120 / 120Time (Solver_compr_matrix_reshape): 0.009Solver_block: 100 / 160 - Time: 0.421Solver_block: 160 / 160 - Time: 0.292Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.726--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 360/360Permutation basis: 3642/3642Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 502Number of blocks in projector: 342Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 220Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 192Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 90Use standard eigh solver.Tree of FC basis block matrices:- (502, 493), data: False|-- (90, 87), data: True|-- (192, 190), data: True|-- (220, 216), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 07:37:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 07:37:42]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 2]Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R3m (160)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.215488226309278 1.856462993035730 2.738728159999997 b -3.215488226309272 1.856462993035730 2.738728159999997 c 0.000000000000003 -3.712925986071467 2.738728159999997Atomic positions (fractional): 1 O 0.11057257709249 0.52346382585690 0.52346382585690 15.999 2 O 0.52346382585690 0.52346382585690 0.11057257709249 15.999 3 O 0.52346382585690 0.11057257709250 0.52346382585690 15.999 4 Br 0.46969048739184 0.46969048739184 0.46969048739184 79.904 5 Cs 0.00187927713521 0.00187927713521 0.00187927713521 132.905-------------------------------- supercell ---------------------------------Lattice vectors: a 12.861952905237102 0.000000000000000 0.000000000000000 b -6.430976452618550 11.138777958214394 0.000000000000000 c 0.000000000000000 0.000000000000000 16.432368959999998Atomic positions (fractional): 1 O 0.19570291707853 0.09785145853927 0.35958337146772 15.999 > 1 2 O 0.69570291707853 0.09785145853927 0.35958337146772 15.999 > 1 3 O 0.19570291707853 0.59785145853927 0.35958337146772 15.999 > 1 4 O 0.69570291707853 0.59785145853927 0.35958337146772 15.999 > 1 5 O 0.19570291707853 0.09785145853927 0.85958337146772 15.999 > 1 6 O 0.69570291707853 0.09785145853927 0.85958337146772 15.999 > 1 7 O 0.19570291707853 0.59785145853927 0.85958337146772 15.999 > 1 8 O 0.69570291707853 0.59785145853927 0.85958337146772 15.999 > 1 9 O 0.40214854146073 0.30429708292147 0.35958337146772 15.999 > 9 10 O 0.90214854146073 0.30429708292147 0.35958337146772 15.999 > 9 11 O 0.40214854146073 0.80429708292147 0.35958337146772 15.999 > 9 12 O 0.90214854146073 0.80429708292147 0.35958337146772 15.999 > 9 13 O 0.40214854146073 0.30429708292147 0.85958337146772 15.999 > 9 14 O 0.90214854146073 0.30429708292147 0.85958337146772 15.999 > 9 15 O 0.40214854146073 0.80429708292147 0.85958337146772 15.999 > 9 16 O 0.90214854146073 0.80429708292147 0.85958337146772 15.999 > 9 17 O 0.40214854146073 0.09785145853927 0.35958337146772 15.999 > 17 18 O 0.90214854146073 0.09785145853927 0.35958337146772 15.999 > 17 19 O 0.40214854146073 0.59785145853927 0.35958337146772 15.999 > 17 20 O 0.90214854146073 0.59785145853927 0.35958337146772 15.999 > 17 21 O 0.40214854146073 0.09785145853927 0.85958337146772 15.999 > 17 22 O 0.90214854146073 0.09785145853927 0.85958337146772 15.999 > 17 23 O 0.40214854146073 0.59785145853927 0.85958337146772 15.999 > 17 24 O 0.90214854146073 0.59785145853927 0.85958337146772 15.999 > 17 25 O 0.02903625041186 0.26451812520593 0.02625003813438 15.999 > 1 26 O 0.52903625041186 0.26451812520593 0.02625003813438 15.999 > 1 27 O 0.02903625041186 0.76451812520593 0.02625003813438 15.999 > 1 28 O 0.52903625041186 0.76451812520593 0.02625003813438 15.999 > 1 29 O 0.02903625041186 0.26451812520593 0.52625003813438 15.999 > 1 30 O 0.52903625041186 0.26451812520593 0.52625003813438 15.999 > 1 31 O 0.02903625041186 0.76451812520593 0.52625003813438 15.999 > 1 32 O 0.52903625041186 0.76451812520593 0.52625003813438 15.999 > 1 33 O 0.23548187479407 0.47096374958814 0.02625003813438 15.999 > 9 34 O 0.73548187479407 0.47096374958814 0.02625003813438 15.999 > 9 35 O 0.23548187479407 0.97096374958814 0.02625003813438 15.999 > 9 36 O 0.73548187479407 0.97096374958814 0.02625003813438 15.999 > 9 37 O 0.23548187479407 0.47096374958814 0.52625003813438 15.999 > 9 38 O 0.73548187479407 0.47096374958814 0.52625003813438 15.999 > 9 39 O 0.23548187479407 0.97096374958814 0.52625003813438 15.999 > 9 40 O 0.73548187479407 0.97096374958814 0.52625003813438 15.999 > 9 41 O 0.23548187479407 0.26451812520593 0.02625003813438 15.999 > 17 42 O 0.73548187479407 0.26451812520593 0.02625003813438 15.999 > 17 43 O 0.23548187479407 0.76451812520593 0.02625003813438 15.999 > 17 44 O 0.73548187479407 0.76451812520593 0.02625003813438 15.999 > 17 45 O 0.23548187479407 0.26451812520593 0.52625003813438 15.999 > 17 46 O 0.73548187479407 0.26451812520593 0.52625003813438 15.999 > 17 47 O 0.23548187479407 0.76451812520593 0.52625003813438 15.999 > 17 48 O 0.73548187479407 0.76451812520593 0.52625003813438 15.999 > 17 49 O 0.36236958374520 0.43118479187260 0.19291670480105 15.999 > 1 50 O 0.86236958374520 0.43118479187260 0.19291670480105 15.999 > 1 51 O 0.36236958374520 0.93118479187260 0.19291670480105 15.999 > 1 52 O 0.86236958374520 0.93118479187260 0.19291670480105 15.999 > 1 53 O 0.36236958374520 0.43118479187260 0.69291670480105 15.999 > 1 54 O 0.86236958374520 0.43118479187260 0.69291670480105 15.999 > 1 55 O 0.36236958374520 0.93118479187260 0.69291670480105 15.999 > 1 56 O 0.86236958374520 0.93118479187260 0.69291670480105 15.999 > 1 57 O 0.06881520812740 0.13763041625480 0.19291670480105 15.999 > 9 58 O 0.56881520812740 0.13763041625480 0.19291670480105 15.999 > 9 59 O 0.06881520812740 0.63763041625480 0.19291670480105 15.999 > 9 60 O 0.56881520812740 0.63763041625480 0.19291670480105 15.999 > 9 61 O 0.06881520812740 0.13763041625480 0.69291670480105 15.999 > 9 62 O 0.56881520812740 0.13763041625480 0.69291670480105 15.999 > 9 63 O 0.06881520812740 0.63763041625480 0.69291670480105 15.999 > 9 64 O 0.56881520812740 0.63763041625480 0.69291670480105 15.999 > 9 65 O 0.06881520812740 0.43118479187260 0.19291670480105 15.999 > 17 66 O 0.56881520812740 0.43118479187260 0.19291670480105 15.999 > 17 67 O 0.06881520812740 0.93118479187260 0.19291670480105 15.999 > 17 68 O 0.56881520812740 0.93118479187260 0.19291670480105 15.999 > 17 69 O 0.06881520812740 0.43118479187260 0.69291670480105 15.999 > 17 70 O 0.56881520812740 0.43118479187260 0.69291670480105 15.999 > 17 71 O 0.06881520812740 0.93118479187260 0.69291670480105 15.999 > 17 72 O 0.56881520812740 0.93118479187260 0.69291670480105 15.999 > 17 73 Br 0.33333333333333 0.16666666666667 0.40151191036258 79.904 > 73 74 Br 0.83333333333333 0.16666666666667 0.40151191036258 79.904 > 73 75 Br 0.33333333333333 0.66666666666667 0.40151191036258 79.904 > 73 76 Br 0.83333333333333 0.66666666666667 0.40151191036258 79.904 > 73 77 Br 0.33333333333333 0.16666666666667 0.90151191036258 79.904 > 73 78 Br 0.83333333333333 0.16666666666667 0.90151191036258 79.904 > 73 79 Br 0.33333333333333 0.66666666666667 0.90151191036258 79.904 > 73 80 Br 0.83333333333333 0.66666666666667 0.90151191036258 79.904 > 73 81 Br 0.16666666666667 0.33333333333333 0.06817857702925 79.904 > 73 82 Br 0.66666666666667 0.33333333333333 0.06817857702925 79.904 > 73 83 Br 0.16666666666667 0.83333333333333 0.06817857702925 79.904 > 73 84 Br 0.66666666666667 0.83333333333333 0.06817857702925 79.904 > 73 85 Br 0.16666666666667 0.33333333333333 0.56817857702925 79.904 > 73 86 Br 0.66666666666667 0.33333333333333 0.56817857702925 79.904 > 73 87 Br 0.16666666666667 0.83333333333333 0.56817857702925 79.904 > 73 88 Br 0.66666666666667 0.83333333333333 0.56817857702925 79.904 > 73 89 Br 0.00000000000000 0.00000000000000 0.23484524369592 79.904 > 73 90 Br 0.50000000000000 0.00000000000000 0.23484524369592 79.904 > 73 91 Br 0.00000000000000 0.50000000000000 0.23484524369592 79.904 > 73 92 Br 0.50000000000000 0.50000000000000 0.23484524369592 79.904 > 73 93 Br 0.00000000000000 0.00000000000000 0.73484524369592 79.904 > 73 94 Br 0.50000000000000 0.00000000000000 0.73484524369592 79.904 > 73 95 Br 0.00000000000000 0.50000000000000 0.73484524369592 79.904 > 73 96 Br 0.50000000000000 0.50000000000000 0.73484524369592 79.904 > 73 97 Cs 0.33333333333333 0.16666666666667 0.16760630523427 132.905 > 97 98 Cs 0.83333333333333 0.16666666666667 0.16760630523427 132.905 > 97 99 Cs 0.33333333333333 0.66666666666667 0.16760630523427 132.905 > 97 100 Cs 0.83333333333333 0.66666666666667 0.16760630523427 132.905 > 97 101 Cs 0.33333333333333 0.16666666666667 0.66760630523427 132.905 > 97 102 Cs 0.83333333333333 0.16666666666667 0.66760630523427 132.905 > 97 103 Cs 0.33333333333333 0.66666666666667 0.66760630523427 132.905 > 97 104 Cs 0.83333333333333 0.66666666666667 0.66760630523427 132.905 > 97 105 Cs 0.16666666666667 0.33333333333333 0.33427297190094 132.905 > 97 106 Cs 0.66666666666667 0.33333333333333 0.33427297190094 132.905 > 97 107 Cs 0.16666666666667 0.83333333333333 0.33427297190094 132.905 > 97 108 Cs 0.66666666666667 0.83333333333333 0.33427297190094 132.905 > 97 109 Cs 0.16666666666667 0.33333333333333 0.83427297190094 132.905 > 97 110 Cs 0.66666666666667 0.33333333333333 0.83427297190094 132.905 > 97 111 Cs 0.16666666666667 0.83333333333333 0.83427297190094 132.905 > 97 112 Cs 0.66666666666667 0.83333333333333 0.83427297190094 132.905 > 97 113 Cs 0.00000000000000 0.00000000000000 0.00093963856760 132.905 > 97 114 Cs 0.50000000000000 0.00000000000000 0.00093963856760 132.905 > 97 115 Cs 0.00000000000000 0.50000000000000 0.00093963856760 132.905 > 97 116 Cs 0.50000000000000 0.50000000000000 0.00093963856760 132.905 > 97 117 Cs 0.00000000000000 0.00000000000000 0.50093963856760 132.905 > 97 118 Cs 0.50000000000000 0.00000000000000 0.50093963856760 132.905 > 97 119 Cs 0.00000000000000 0.50000000000000 0.50093963856760 132.905 > 97 120 Cs 0.50000000000000 0.50000000000000 0.50093963856760 132.905 > 97----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.1364155 0.0000000 0.0000000 0.0000000 3.1364155 0.0000000 0.0000000 0.0000000 2.6658273-------------------------- Born effective charges -------------------------- 1 O -1.7994902 -0.5071002 -0.5315134 -0.5071002 -1.2139413 -0.3068694 -0.0606843 -0.0350361 -0.8705586 2 O -0.9211669 -0.0000000 0.0000000 -0.0000000 -2.0922646 0.6137389 0.0000000 0.0700722 -0.8705586 3 O -1.7994902 0.5071002 0.5315134 0.5071002 -1.2139413 -0.3068694 0.0606843 -0.0350361 -0.8705586 4 Br 3.1007603 -0.0000000 0.0000000 -0.0000000 3.1007603 -0.0000000 0.0000000 0.0000000 1.3383099 5 Cs 1.4193870 0.0000000 0.0000000 -0.0000000 1.4193870 -0.0000000 0.0000000 0.0000000 1.2733660----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 73, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 97, 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: -0.00000027 (zzz) -0.00000027 (zzz) -0.00000027 (zzz)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000002 (zy) -0.00000002 (zy) 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 07:37:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 07:37:50]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 2 2]Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R3m (160)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.215488226309278 1.856462993035730 2.738728159999997 b -3.215488226309272 1.856462993035730 2.738728159999997 c 0.000000000000003 -3.712925986071467 2.738728159999997Atomic positions (fractional): 1 O 0.11057257709249 0.52346382585690 0.52346382585690 15.999 2 O 0.52346382585690 0.52346382585690 0.11057257709249 15.999 3 O 0.52346382585690 0.11057257709250 0.52346382585690 15.999 4 Br 0.46969048739184 0.46969048739184 0.46969048739184 79.904 5 Cs 0.00187927713521 0.00187927713521 0.00187927713521 132.905-------------------------------- supercell ---------------------------------Lattice vectors: a 12.861952905237102 0.000000000000000 0.000000000000000 b -6.430976452618550 11.138777958214394 0.000000000000000 c 0.000000000000000 0.000000000000000 16.432368959999998Atomic positions (fractional): 1 O 0.19570291707853 0.09785145853927 0.35958337146772 15.999 > 1 2 O 0.69570291707853 0.09785145853927 0.35958337146772 15.999 > 1 3 O 0.19570291707853 0.59785145853927 0.35958337146772 15.999 > 1 4 O 0.69570291707853 0.59785145853927 0.35958337146772 15.999 > 1 5 O 0.19570291707853 0.09785145853927 0.85958337146772 15.999 > 1 6 O 0.69570291707853 0.09785145853927 0.85958337146772 15.999 > 1 7 O 0.19570291707853 0.59785145853927 0.85958337146772 15.999 > 1 8 O 0.69570291707853 0.59785145853927 0.85958337146772 15.999 > 1 9 O 0.40214854146073 0.30429708292147 0.35958337146772 15.999 > 9 10 O 0.90214854146073 0.30429708292147 0.35958337146772 15.999 > 9 11 O 0.40214854146073 0.80429708292147 0.35958337146772 15.999 > 9 12 O 0.90214854146073 0.80429708292147 0.35958337146772 15.999 > 9 13 O 0.40214854146073 0.30429708292147 0.85958337146772 15.999 > 9 14 O 0.90214854146073 0.30429708292147 0.85958337146772 15.999 > 9 15 O 0.40214854146073 0.80429708292147 0.85958337146772 15.999 > 9 16 O 0.90214854146073 0.80429708292147 0.85958337146772 15.999 > 9 17 O 0.40214854146073 0.09785145853927 0.35958337146772 15.999 > 17 18 O 0.90214854146073 0.09785145853927 0.35958337146772 15.999 > 17 19 O 0.40214854146073 0.59785145853927 0.35958337146772 15.999 > 17 20 O 0.90214854146073 0.59785145853927 0.35958337146772 15.999 > 17 21 O 0.40214854146073 0.09785145853927 0.85958337146772 15.999 > 17 22 O 0.90214854146073 0.09785145853927 0.85958337146772 15.999 > 17 23 O 0.40214854146073 0.59785145853927 0.85958337146772 15.999 > 17 24 O 0.90214854146073 0.59785145853927 0.85958337146772 15.999 > 17 25 O 0.02903625041186 0.26451812520593 0.02625003813438 15.999 > 1 26 O 0.52903625041186 0.26451812520593 0.02625003813438 15.999 > 1 27 O 0.02903625041186 0.76451812520593 0.02625003813438 15.999 > 1 28 O 0.52903625041186 0.76451812520593 0.02625003813438 15.999 > 1 29 O 0.02903625041186 0.26451812520593 0.52625003813438 15.999 > 1 30 O 0.52903625041186 0.26451812520593 0.52625003813438 15.999 > 1 31 O 0.02903625041186 0.76451812520593 0.52625003813438 15.999 > 1 32 O 0.52903625041186 0.76451812520593 0.52625003813438 15.999 > 1 33 O 0.23548187479407 0.47096374958814 0.02625003813438 15.999 > 9 34 O 0.73548187479407 0.47096374958814 0.02625003813438 15.999 > 9 35 O 0.23548187479407 0.97096374958814 0.02625003813438 15.999 > 9 36 O 0.73548187479407 0.97096374958814 0.02625003813438 15.999 > 9 37 O 0.23548187479407 0.47096374958814 0.52625003813438 15.999 > 9 38 O 0.73548187479407 0.47096374958814 0.52625003813438 15.999 > 9 39 O 0.23548187479407 0.97096374958814 0.52625003813438 15.999 > 9 40 O 0.73548187479407 0.97096374958814 0.52625003813438 15.999 > 9 41 O 0.23548187479407 0.26451812520593 0.02625003813438 15.999 > 17 42 O 0.73548187479407 0.26451812520593 0.02625003813438 15.999 > 17 43 O 0.23548187479407 0.76451812520593 0.02625003813438 15.999 > 17 44 O 0.73548187479407 0.76451812520593 0.02625003813438 15.999 > 17 45 O 0.23548187479407 0.26451812520593 0.52625003813438 15.999 > 17 46 O 0.73548187479407 0.26451812520593 0.52625003813438 15.999 > 17 47 O 0.23548187479407 0.76451812520593 0.52625003813438 15.999 > 17 48 O 0.73548187479407 0.76451812520593 0.52625003813438 15.999 > 17 49 O 0.36236958374520 0.43118479187260 0.19291670480105 15.999 > 1 50 O 0.86236958374520 0.43118479187260 0.19291670480105 15.999 > 1 51 O 0.36236958374520 0.93118479187260 0.19291670480105 15.999 > 1 52 O 0.86236958374520 0.93118479187260 0.19291670480105 15.999 > 1 53 O 0.36236958374520 0.43118479187260 0.69291670480105 15.999 > 1 54 O 0.86236958374520 0.43118479187260 0.69291670480105 15.999 > 1 55 O 0.36236958374520 0.93118479187260 0.69291670480105 15.999 > 1 56 O 0.86236958374520 0.93118479187260 0.69291670480105 15.999 > 1 57 O 0.06881520812740 0.13763041625480 0.19291670480105 15.999 > 9 58 O 0.56881520812740 0.13763041625480 0.19291670480105 15.999 > 9 59 O 0.06881520812740 0.63763041625480 0.19291670480105 15.999 > 9 60 O 0.56881520812740 0.63763041625480 0.19291670480105 15.999 > 9 61 O 0.06881520812740 0.13763041625480 0.69291670480105 15.999 > 9 62 O 0.56881520812740 0.13763041625480 0.69291670480105 15.999 > 9 63 O 0.06881520812740 0.63763041625480 0.69291670480105 15.999 > 9 64 O 0.56881520812740 0.63763041625480 0.69291670480105 15.999 > 9 65 O 0.06881520812740 0.43118479187260 0.19291670480105 15.999 > 17 66 O 0.56881520812740 0.43118479187260 0.19291670480105 15.999 > 17 67 O 0.06881520812740 0.93118479187260 0.19291670480105 15.999 > 17 68 O 0.56881520812740 0.93118479187260 0.19291670480105 15.999 > 17 69 O 0.06881520812740 0.43118479187260 0.69291670480105 15.999 > 17 70 O 0.56881520812740 0.43118479187260 0.69291670480105 15.999 > 17 71 O 0.06881520812740 0.93118479187260 0.69291670480105 15.999 > 17 72 O 0.56881520812740 0.93118479187260 0.69291670480105 15.999 > 17 73 Br 0.33333333333333 0.16666666666667 0.40151191036258 79.904 > 73 74 Br 0.83333333333333 0.16666666666667 0.40151191036258 79.904 > 73 75 Br 0.33333333333333 0.66666666666667 0.40151191036258 79.904 > 73 76 Br 0.83333333333333 0.66666666666667 0.40151191036258 79.904 > 73 77 Br 0.33333333333333 0.16666666666667 0.90151191036258 79.904 > 73 78 Br 0.83333333333333 0.16666666666667 0.90151191036258 79.904 > 73 79 Br 0.33333333333333 0.66666666666667 0.90151191036258 79.904 > 73 80 Br 0.83333333333333 0.66666666666667 0.90151191036258 79.904 > 73 81 Br 0.16666666666667 0.33333333333333 0.06817857702925 79.904 > 73 82 Br 0.66666666666667 0.33333333333333 0.06817857702925 79.904 > 73 83 Br 0.16666666666667 0.83333333333333 0.06817857702925 79.904 > 73 84 Br 0.66666666666667 0.83333333333333 0.06817857702925 79.904 > 73 85 Br 0.16666666666667 0.33333333333333 0.56817857702925 79.904 > 73 86 Br 0.66666666666667 0.33333333333333 0.56817857702925 79.904 > 73 87 Br 0.16666666666667 0.83333333333333 0.56817857702925 79.904 > 73 88 Br 0.66666666666667 0.83333333333333 0.56817857702925 79.904 > 73 89 Br 0.00000000000000 0.00000000000000 0.23484524369592 79.904 > 73 90 Br 0.50000000000000 0.00000000000000 0.23484524369592 79.904 > 73 91 Br 0.00000000000000 0.50000000000000 0.23484524369592 79.904 > 73 92 Br 0.50000000000000 0.50000000000000 0.23484524369592 79.904 > 73 93 Br 0.00000000000000 0.00000000000000 0.73484524369592 79.904 > 73 94 Br 0.50000000000000 0.00000000000000 0.73484524369592 79.904 > 73 95 Br 0.00000000000000 0.50000000000000 0.73484524369592 79.904 > 73 96 Br 0.50000000000000 0.50000000000000 0.73484524369592 79.904 > 73 97 Cs 0.33333333333333 0.16666666666667 0.16760630523427 132.905 > 97 98 Cs 0.83333333333333 0.16666666666667 0.16760630523427 132.905 > 97 99 Cs 0.33333333333333 0.66666666666667 0.16760630523427 132.905 > 97 100 Cs 0.83333333333333 0.66666666666667 0.16760630523427 132.905 > 97 101 Cs 0.33333333333333 0.16666666666667 0.66760630523427 132.905 > 97 102 Cs 0.83333333333333 0.16666666666667 0.66760630523427 132.905 > 97 103 Cs 0.33333333333333 0.66666666666667 0.66760630523427 132.905 > 97 104 Cs 0.83333333333333 0.66666666666667 0.66760630523427 132.905 > 97 105 Cs 0.16666666666667 0.33333333333333 0.33427297190094 132.905 > 97 106 Cs 0.66666666666667 0.33333333333333 0.33427297190094 132.905 > 97 107 Cs 0.16666666666667 0.83333333333333 0.33427297190094 132.905 > 97 108 Cs 0.66666666666667 0.83333333333333 0.33427297190094 132.905 > 97 109 Cs 0.16666666666667 0.33333333333333 0.83427297190094 132.905 > 97 110 Cs 0.66666666666667 0.33333333333333 0.83427297190094 132.905 > 97 111 Cs 0.16666666666667 0.83333333333333 0.83427297190094 132.905 > 97 112 Cs 0.66666666666667 0.83333333333333 0.83427297190094 132.905 > 97 113 Cs 0.00000000000000 0.00000000000000 0.00093963856760 132.905 > 97 114 Cs 0.50000000000000 0.00000000000000 0.00093963856760 132.905 > 97 115 Cs 0.00000000000000 0.50000000000000 0.00093963856760 132.905 > 97 116 Cs 0.50000000000000 0.50000000000000 0.00093963856760 132.905 > 97 117 Cs 0.00000000000000 0.00000000000000 0.50093963856760 132.905 > 97 118 Cs 0.50000000000000 0.00000000000000 0.50093963856760 132.905 > 97 119 Cs 0.00000000000000 0.50000000000000 0.50093963856760 132.905 > 97 120 Cs 0.50000000000000 0.50000000000000 0.50093963856760 132.905 > 97----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 3.1364155 0.0000000 0.0000000 0.0000000 3.1364155 0.0000000 0.0000000 0.0000000 2.6658273-------------------------- Born effective charges -------------------------- 1 O -1.7994902 -0.5071002 -0.5315134 -0.5071002 -1.2139413 -0.3068694 -0.0606843 -0.0350361 -0.8705586 2 O -0.9211669 -0.0000000 0.0000000 -0.0000000 -2.0922646 0.6137389 0.0000000 0.0700722 -0.8705586 3 O -1.7994902 0.5071002 0.5315134 0.5071002 -1.2139413 -0.3068694 0.0606843 -0.0350361 -0.8705586 4 Br 3.1007603 -0.0000000 0.0000000 -0.0000000 3.1007603 -0.0000000 0.0000000 0.0000000 1.3383099 5 Cs 1.4193870 0.0000000 0.0000000 -0.0000000 1.4193870 -0.0000000 0.0000000 0.0000000 1.2733660----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000027 (zzz) -0.00000027 (zzz) -0.00000027 (zzz)Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 11 11 11 ]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: 0.90, Number of G-points: 299, Lambda: 0.16Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/146) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 146Calculating 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 2.181 ( 0.000 0.000 -0.000) 0.000 2.493 ( 0.000 0.000 0.000) 0.000 2.493 ( 0.000 0.000 -0.000) 0.000 3.703 ( 0.000 0.000 -0.000) 0.000 4.251 ( 0.000 0.000 -0.000) 0.000 4.251 ( 0.000 0.000 0.000) 0.000 9.879 ( 0.000 0.000 -0.000) 0.000 9.879 ( 0.000 0.000 -0.000) 0.000 11.719 ( 0.000 0.000 0.000) 0.000 22.405 ( 0.000 0.000 0.000) 0.000 22.405 ( 0.000 0.000 -0.000) 0.000 23.290 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/146) =======================q-point: ( 0.09 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.304 ( 12.572 7.258 7.096) 16.158 0.371 ( 11.822 6.825 13.091) 18.914 0.558 ( 22.632 13.067 10.284) 28.084 2.237 ( -6.230 -3.597 8.980) 11.506 2.475 ( -1.398 -0.807 -0.811) 1.806 2.958 ( -0.493 -0.285 -2.221) 2.293 3.697 ( 0.080 0.046 -1.201) 1.204 4.262 ( 0.678 0.391 0.762) 1.092 4.517 ( 5.858 3.382 -13.217) 14.847 9.885 ( 0.368 0.213 0.471) 0.634 10.100 ( 7.903 4.563 -12.751) 15.680 11.909 ( -14.631 -8.447 23.563) 28.994 22.404 ( -0.056 -0.032 -0.277) 0.284 23.189 ( 9.678 5.588 -18.393) 21.522 23.855 ( 21.680 12.517 -35.065) 43.084======================= Grid point 2 (3/146) =======================q-point: ( 0.18 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.619 ( 12.922 7.460 6.430) 16.247 0.731 ( 11.636 6.718 11.810) 17.888 1.075 ( 20.305 11.723 9.643) 25.351 2.208 ( -4.500 -2.598 4.032) 6.577 2.423 ( -2.632 -1.520 -1.575) 3.423 2.909 ( -2.497 -1.442 -1.435) 3.221 3.680 ( -0.035 -0.020 -2.092) 2.092 4.290 ( 1.052 0.607 1.212) 1.716 4.467 ( 0.966 0.558 -7.149) 7.236 9.903 ( 0.692 0.400 0.830) 1.153 10.112 ( 4.382 2.530 -6.026) 7.869 11.888 ( -7.103 -4.101 9.809) 12.786 22.396 ( -0.254 -0.147 -0.584) 0.653 23.159 ( 3.622 2.091 -9.685) 10.550 23.880 ( 9.976 5.760 -14.492) 18.513======================= Grid point 3 (4/146) =======================q-point: ( 0.27 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.929 ( 12.696 7.330 5.550) 15.676 1.066 ( 10.910 6.299 9.928) 16.039 1.527 ( 16.818 9.710 8.267) 21.106 2.154 ( -4.817 -2.781 2.040) 5.925 2.342 ( -3.630 -2.095 -2.244) 4.754 2.833 ( -3.704 -2.139 -1.551) 4.550 3.651 ( -0.269 -0.156 -2.390) 2.410 4.324 ( 1.006 0.581 1.211) 1.678 4.402 ( -0.771 -0.445 -4.734) 4.817 9.928 ( 0.852 0.492 0.955) 1.372 10.131 ( 3.088 1.783 -3.363) 4.901 11.861 ( -4.265 -2.462 4.764) 6.852 22.381 ( -0.501 -0.289 -0.802) 0.989 23.115 ( 1.375 0.794 -6.622) 6.809 23.905 ( 5.264 3.039 -7.117) 9.359======================= Grid point 4 (5/146) =======================q-point: ( 0.36 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.210 ( 10.931 6.311 4.288) 13.331 1.353 ( 8.988 5.189 7.406) 12.750 1.879 ( 11.934 6.890 4.765) 14.581 2.078 ( -4.968 -2.868 2.221) 6.152 2.241 ( -4.094 -2.364 -2.600) 5.395 2.737 ( -4.279 -2.471 -2.148) 5.388 3.620 ( -0.385 -0.222 -1.935) 1.985 4.341 ( -1.061 -0.613 -2.812) 3.067 4.352 ( 0.675 0.389 0.854) 1.156 9.953 ( 0.717 0.414 0.764) 1.127 10.152 ( 1.984 1.145 -1.707) 2.857 11.836 ( -2.402 -1.387 2.170) 3.522 22.362 ( -0.539 -0.311 -0.728) 0.958 23.070 ( 0.388 0.224 -4.245) 4.269 23.920 ( 2.451 1.415 -3.363) 4.396======================= Grid point 5 (6/146) =======================q-point: ( 0.45 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.409 ( 5.332 3.078 1.969) 6.464 1.544 ( 4.139 2.390 3.199) 5.751 1.953 ( -1.946 -1.124 -1.289) 2.591 2.144 ( 4.093 2.363 4.154) 6.292 2.149 ( -2.391 -1.380 -1.551) 3.166 2.640 ( -2.757 -1.592 -1.693) 3.605 3.599 ( -0.190 -0.110 -0.754) 0.785 4.305 ( -0.457 -0.264 -0.934) 1.073 4.367 ( 0.233 0.134 0.304) 0.406 9.969 ( 0.281 0.162 0.293) 0.437 10.165 ( 0.697 0.402 -0.516) 0.956 11.821 ( -0.786 -0.454 0.619) 1.098 22.348 ( -0.235 -0.136 -0.297) 0.403 23.041 ( 0.057 0.033 -1.501) 1.502 23.925 ( 0.685 0.395 -0.996) 1.272======================= Grid point 12 (7/146) =======================q-point: ( 0.09 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.255 ( 0.000 2.056 11.193) 11.380 0.433 ( 0.000 4.343 16.234) 16.805 0.798 ( -0.000 22.883 17.248) 28.655 2.340 ( 0.000 -8.327 6.196) 10.379 2.502 ( 0.000 0.113 0.843) 0.850 2.880 ( -0.000 -2.505 -4.312) 4.986 3.676 ( -0.000 -0.023 -2.456) 2.457 4.187 ( -0.000 -2.696 -3.662) 4.547 4.432 ( -0.000 12.039 -7.717) 14.300 9.894 ( 0.000 0.486 0.988) 1.101 9.999 ( -0.000 9.148 -5.733) 10.796 12.108 ( 0.000 -20.162 12.118) 23.524 22.461 ( 0.000 2.390 3.128) 3.937 22.914 ( -0.000 30.485 -24.265) 38.963 23.604 ( -0.000 12.256 -8.824) 15.102======================= Grid point 13 (8/146) =======================q-point: ( 0.18 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.558 ( 15.598 5.505 6.533) 17.784 0.712 ( 9.968 2.688 14.257) 17.603 1.188 ( 4.801 19.627 14.845) 25.073 2.305 ( -4.614 -4.308 4.259) 7.615 2.460 ( -5.305 0.387 -0.237) 5.324 2.842 ( 3.541 -4.825 -3.530) 6.948 3.645 ( 0.391 -0.316 -3.462) 3.498 4.170 ( 7.167 -5.100 -4.563) 9.909 4.435 ( -0.958 7.196 -5.277) 8.974 9.913 ( 0.166 0.711 1.347) 1.532 10.037 ( 2.788 5.553 -3.474) 7.119 12.026 ( -5.747 -10.590 6.654) 13.765 22.465 ( -5.761 4.474 2.163) 7.608 22.980 ( 8.818 10.543 -13.095) 18.984 23.667 ( 8.039 7.157 -7.085) 12.886======================= Grid point 14 (9/146) =======================q-point: ( 0.27 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.876 ( 12.715 7.659 5.238) 15.741 1.037 ( 12.578 1.653 11.173) 16.905 1.562 ( 7.686 14.183 10.934) 19.488 2.241 ( -5.965 -3.194 3.271) 7.515 2.375 ( -5.410 -0.166 -1.204) 5.545 2.801 ( 0.712 -4.205 -2.890) 5.152 3.608 ( 0.921 -0.698 -3.877) 4.046 4.185 ( 8.543 -6.120 -4.870) 11.583 4.411 ( -1.900 4.353 -3.663) 5.998 9.939 ( 0.258 0.797 1.487) 1.707 10.083 ( 2.506 4.072 -2.031) 5.195 11.941 ( -4.580 -5.860 3.455) 8.201 22.440 ( -5.377 4.283 1.201) 6.978 23.014 ( 4.310 2.998 -6.907) 8.676 23.760 ( 8.030 3.665 -5.279) 10.285======================= Grid point 15 (10/146) =======================q-point: ( 0.36 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.158 ( 10.856 7.373 4.061) 13.737 1.326 ( 10.821 1.411 8.366) 13.750 1.847 ( 7.137 5.882 4.627) 10.341 2.165 ( -5.734 -3.146 3.087) 7.232 2.290 ( -5.664 1.940 -0.199) 5.991 2.730 ( -2.105 -2.925 -2.792) 4.559 3.577 ( 1.536 -0.945 -3.487) 3.925 4.201 ( 7.855 -5.434 -4.633) 10.616 4.378 ( -1.309 1.972 -2.531) 3.465 9.963 ( 0.073 0.710 1.311) 1.493 10.127 ( 1.762 3.283 -0.948) 3.844 11.877 ( -2.993 -3.446 1.504) 4.806 22.413 ( -4.545 3.700 0.919) 5.932 23.015 ( 2.053 0.732 -3.164) 3.842 23.831 ( 5.849 1.367 -3.368) 6.886======================= Grid point 16 (11/146) =======================q-point: ( 0.45 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.374 ( 6.880 4.625 1.887) 8.502 1.529 ( 5.649 0.139 4.527) 7.241 1.930 ( 2.002 -1.939 -1.413) 3.125 2.093 ( -2.845 -5.616 1.214) 6.412 2.284 ( -4.044 7.489 3.102) 9.059 2.646 ( -2.724 -0.930 -1.852) 3.423 3.563 ( 2.234 -0.899 -2.304) 3.333 4.219 ( 6.475 -3.731 -3.493) 8.249 4.352 ( 0.227 -0.130 -2.186) 2.201 9.978 ( -0.387 0.435 0.836) 1.019 10.163 ( 0.727 2.524 -0.099) 2.629 11.833 ( -1.526 -1.947 0.291) 2.490 22.395 ( -3.592 3.397 1.142) 5.074 23.024 ( 1.305 0.160 0.048) 1.315 23.876 ( 3.963 -0.016 -1.763) 4.337======================= Grid point 17 (12/146) =======================q-point: (-0.45 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.423 ( -2.448 -1.602 -2.353) 3.755 1.544 ( -3.694 -4.041 -1.675) 5.726 1.944 ( 2.482 1.392 0.571) 2.902 2.055 ( 1.980 -6.159 1.737) 6.699 2.270 ( -7.168 5.089 -1.072) 8.856 2.635 ( 1.414 1.903 0.805) 2.504 3.576 ( 2.774 -0.604 -0.756) 2.938 4.249 ( 5.302 -2.593 -1.490) 6.088 4.335 ( 1.676 -0.850 -2.578) 3.190 9.977 ( -0.939 0.060 0.231) 0.969 10.186 ( -0.445 1.694 0.724) 1.896 11.807 ( -0.232 -0.918 -0.677) 1.164 22.394 ( -2.677 3.339 1.574) 4.560 23.058 ( 1.075 0.195 2.806) 3.011 23.909 ( 2.785 -0.882 -0.132) 2.924======================= Grid point 18 (13/146) =======================q-point: (-0.36 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.253 ( -9.072 -6.054 -5.736) 12.323 1.360 ( -9.867 -6.382 -4.789) 12.690 1.957 ( -10.621 -5.573 -0.979) 12.035 2.028 ( 3.808 3.085 -0.254) 4.908 2.255 ( 1.549 3.809 1.531) 4.387 2.700 ( 4.188 1.432 0.163) 4.429 3.611 ( 2.761 -0.301 0.483) 2.819 4.279 ( 3.117 -4.276 -0.156) 5.294 4.344 ( 3.860 1.623 -2.210) 4.735 9.959 ( -1.330 -0.246 -0.264) 1.378 10.196 ( -1.478 0.901 1.716) 2.437 11.794 ( 0.810 -0.238 -1.833) 2.019 22.407 ( -2.062 3.244 1.812) 4.250 23.116 ( 0.839 0.425 4.596) 4.691 23.941 ( 1.914 -1.588 1.942) 3.156======================= Grid point 19 (14/146) =======================q-point: (-0.27 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.975 ( -11.399 -7.654 -7.278) 15.539 1.084 ( -13.426 -5.957 -5.228) 15.591 1.664 ( -19.295 -4.683 -3.906) 20.236 2.104 ( 3.584 1.942 -0.205) 4.081 2.347 ( 3.042 3.066 2.375) 4.928 2.771 ( 5.792 -0.176 -1.004) 5.881 3.654 ( 2.132 -0.128 1.031) 2.371 4.268 ( 1.714 -3.976 -1.101) 4.467 4.414 ( 4.642 2.106 0.381) 5.111 9.933 ( -1.401 -0.344 -0.469) 1.517 10.200 ( -2.089 0.294 2.869) 3.561 11.781 ( 1.448 0.102 -3.421) 3.716 22.424 ( -1.819 2.828 1.602) 3.724 23.185 ( 0.505 0.646 5.033) 5.100 23.983 ( 1.079 -2.088 4.827) 5.368======================= Grid point 20 (15/146) =======================q-point: (-0.18 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.664 ( -12.756 -6.613 -6.424) 15.739 0.783 ( -15.980 -3.754 -3.955) 16.885 1.269 ( -24.606 -4.359 -3.942) 25.298 2.152 ( 2.322 1.134 -1.060) 2.793 2.428 ( 1.992 2.177 1.542) 3.329 2.841 ( 6.335 -1.029 -0.929) 6.484 3.688 ( 1.173 -0.048 0.835) 1.440 4.247 ( 1.084 -2.566 -1.023) 2.967 4.505 ( 4.161 1.457 1.721) 4.733 9.907 ( -1.171 -0.221 -0.351) 1.242 10.208 ( -1.953 0.014 3.599) 4.095 11.756 ( 1.232 0.074 -4.875) 5.029 22.433 ( -1.690 1.847 0.945) 2.676 23.247 ( 0.369 0.621 3.860) 3.927 24.051 ( 0.976 -1.673 7.839) 8.074======================= Grid point 21 (16/146) =======================q-point: (-0.09 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.398 ( -14.156 0.000 0.000) 14.156 0.502 ( -17.529 0.000 0.000) 17.529 0.840 ( -28.380 0.000 0.000) 28.380 2.170 ( 0.944 -0.000 -0.000) 0.944 2.469 ( 1.419 -0.000 -0.000) 1.419 2.913 ( 5.100 -0.000 -0.000) 5.100 3.703 ( 0.313 -0.000 -0.000) 0.313 4.241 ( 0.649 -0.000 -0.000) 0.649 4.581 ( 3.376 -0.000 -0.000) 3.376 9.890 ( -0.786 0.000 0.000) 0.786 10.217 ( -0.859 0.000 0.000) 0.859 11.722 ( -0.200 0.000 0.000) 0.200 22.425 ( -1.316 0.000 0.000) 1.316 23.282 ( 0.582 -0.000 -0.000) 0.582 24.138 ( 2.576 -0.000 -0.000) 2.576======================= Grid point 24 (17/146) =======================q-point: ( 0.18 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.565 ( 0.000 5.208 11.021) 12.190 0.841 ( 0.000 4.809 13.447) 14.281 1.470 ( -0.000 17.233 12.698) 21.406 2.338 ( 0.000 -3.112 2.036) 3.719 2.535 ( 0.000 0.564 1.605) 1.701 2.712 ( 0.000 -6.245 -3.089) 6.967 3.589 ( -0.000 -1.109 -4.761) 4.888 4.016 ( -0.000 -4.180 -6.124) 7.415 4.440 ( -0.000 4.843 -4.691) 6.743 9.936 ( 0.000 0.988 1.683) 1.951 10.040 ( -0.000 5.715 -1.476) 5.902 12.026 ( 0.000 -10.202 3.139) 10.674 22.609 ( 0.000 3.795 5.228) 6.460 22.857 ( -0.000 11.902 -12.072) 16.952 23.609 ( -0.000 4.885 -3.308) 5.900======================= Grid point 25 (18/146) =======================q-point: ( 0.27 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.818 ( 11.174 6.027 8.067) 15.042 1.055 ( 5.453 3.628 11.178) 12.956 1.721 ( 1.731 11.408 8.241) 14.180 2.311 ( -3.196 -2.445 1.282) 4.223 2.476 ( -7.685 0.346 1.674) 7.873 2.703 ( 4.434 -3.737 -1.152) 5.912 3.528 ( 1.458 -2.010 -5.486) 6.022 3.960 ( 6.436 -4.682 -6.358) 10.187 4.411 ( -0.692 2.233 -4.627) 5.184 9.964 ( -0.086 1.116 1.797) 2.117 10.083 ( 1.035 5.170 -0.528) 5.299 11.960 ( -2.100 -7.227 1.354) 7.647 22.609 ( -8.703 5.850 2.113) 10.697 22.896 ( 6.672 4.432 -5.479) 9.705 23.649 ( 4.915 3.151 -2.588) 6.386======================= Grid point 26 (19/146) =======================q-point: ( 0.36 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.108 ( 11.357 6.763 5.013) 14.137 1.286 ( 8.455 1.175 8.575) 12.100 1.859 ( 1.594 2.086 1.479) 3.013 2.241 ( -5.363 -2.836 1.189) 6.182 2.424 ( -5.974 4.108 3.800) 8.185 2.703 ( -0.037 -1.299 -0.826) 1.540 3.483 ( 3.176 -2.385 -5.176) 6.524 3.969 ( 9.420 -4.765 -5.689) 11.992 4.360 ( -0.479 0.074 -4.375) 4.402 9.989 ( -0.363 0.996 1.623) 1.939 10.136 ( 0.995 4.614 0.014) 4.720 11.890 ( -2.071 -4.738 0.335) 5.182 22.553 ( -7.442 5.508 0.722) 9.287 22.957 ( 3.787 1.261 -0.956) 4.104 23.722 ( 6.040 1.399 -2.278) 6.605======================= Grid point 27 (20/146) =======================q-point: ( 0.45 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.336 ( 7.249 5.359 2.076) 9.250 1.488 ( 7.631 -0.892 5.755) 9.599 1.850 ( 1.753 -4.081 -2.828) 5.265 2.142 ( -6.538 -3.409 1.293) 7.486 2.438 ( -4.853 5.552 3.037) 7.975 2.673 ( -2.701 1.189 -0.041) 2.952 3.469 ( 4.620 -2.132 -3.888) 6.404 4.017 ( 10.147 -4.016 -4.264) 11.716 4.307 ( 0.380 -1.346 -3.957) 4.197 10.003 ( -0.875 0.647 1.149) 1.583 10.183 ( 0.456 3.875 0.382) 3.920 11.834 ( -1.388 -2.964 -0.253) 3.283 22.511 ( -5.531 4.721 0.835) 7.320 23.011 ( 2.271 0.628 1.940) 3.052 23.786 ( 5.413 -0.064 -1.799) 5.705======================= Grid point 28 (21/146) =======================q-point: (-0.45 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.405 ( -1.014 -1.116 -2.533) 2.948 1.548 ( -2.087 -3.479 0.329) 4.071 1.880 ( 8.369 -0.205 0.244) 8.375 2.053 ( -3.866 -3.456 2.490) 5.753 2.398 ( -7.759 3.003 -0.896) 8.368 2.664 ( -1.634 2.790 0.807) 3.332 3.493 ( 5.511 -1.484 -2.134) 6.093 4.093 ( 9.664 -2.960 -2.283) 10.362 4.265 ( 1.470 -1.708 -3.610) 4.256 10.000 ( -1.453 0.211 0.543) 1.565 10.219 ( -0.257 2.898 0.737) 3.002 11.796 ( -0.683 -1.725 -0.662) 1.970 22.492 ( -3.923 4.095 1.255) 5.808 23.078 ( 1.802 0.776 3.763) 4.244 23.838 ( 4.848 -1.023 -0.955) 5.046======================= Grid point 29 (22/146) =======================q-point: (-0.36 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.251 ( -7.960 -6.029 -5.607) 11.452 1.426 ( -9.255 -3.506 -1.749) 10.051 1.995 ( 2.655 0.992 0.392) 2.861 2.050 ( -0.467 -1.151 4.382) 4.555 2.283 ( -4.830 1.380 -2.562) 5.639 2.675 ( 0.148 1.600 -0.471) 1.675 3.547 ( 5.451 -0.805 -0.673) 5.551 4.183 ( 6.938 -3.261 0.467) 7.680 4.248 ( 4.027 0.062 -3.969) 5.655 9.979 ( -1.840 -0.111 0.058) 1.844 10.240 ( -0.842 1.804 1.114) 2.281 11.770 ( -0.270 -0.896 -1.058) 1.413 22.490 ( -2.833 3.305 1.374) 4.565 23.154 ( 1.555 1.011 4.124) 4.522 23.890 ( 4.734 -1.482 0.269) 4.968======================= Grid point 30 (23/146) =======================q-point: (-0.27 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.006 ( -11.117 -5.033 -4.581) 13.035 1.214 ( -13.826 -2.473 -1.666) 14.144 1.883 ( -16.935 -1.566 -0.307) 17.010 2.079 ( 1.592 1.532 0.517) 2.270 2.321 ( 6.784 0.926 0.668) 6.879 2.687 ( 2.527 -0.077 -1.287) 2.837 3.611 ( 4.444 -0.288 0.078) 4.454 4.209 ( 1.671 -2.358 -0.287) 2.904 4.325 ( 8.286 0.806 -1.131) 8.402 9.951 ( -1.880 -0.172 -0.130) 1.893 10.250 ( -1.081 0.773 1.188) 1.782 11.748 ( -0.292 -0.373 -1.229) 1.317 22.490 ( -2.275 1.978 0.929) 3.155 23.222 ( 1.294 0.821 2.761) 3.157 23.956 ( 4.891 -1.194 1.342) 5.210======================= Grid point 31 (24/146) =======================q-point: (-0.18 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.784 ( -12.883 0.000 0.000) 12.883 0.979 ( -15.983 0.000 0.000) 15.983 1.578 ( -23.243 0.000 0.000) 23.243 2.118 ( 2.539 -0.000 -0.000) 2.539 2.411 ( 3.704 -0.000 -0.000) 3.704 2.736 ( 5.886 -0.000 -0.000) 5.886 3.663 ( 2.837 -0.000 -0.000) 2.837 4.215 ( 1.168 -0.000 -0.000) 1.168 4.434 ( 7.036 -0.000 -0.000) 7.036 9.924 ( -1.605 0.000 0.000) 1.605 10.246 ( -1.059 0.000 0.000) 1.059 11.732 ( -0.488 0.000 0.000) 0.488 22.474 ( -2.026 0.000 0.000) 2.026 23.258 ( 1.077 -0.000 -0.000) 1.077 24.032 ( 4.783 -0.000 -0.000) 4.783======================= Grid point 36 (25/146) =======================q-point: ( 0.27 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.884 ( 0.000 5.959 8.829) 10.652 1.164 ( 0.000 3.828 8.967) 9.750 1.841 ( -0.000 4.348 2.986) 5.274 2.327 ( 0.000 -1.285 0.495) 1.377 2.586 ( 0.000 0.902 1.702) 1.926 2.634 ( 0.000 -0.763 3.404) 3.489 3.422 ( -0.000 -3.653 -6.723) 7.652 3.813 ( -0.000 -3.124 -6.000) 6.764 4.368 ( -0.000 0.090 -5.297) 5.297 9.995 ( 0.000 1.267 1.821) 2.218 10.120 ( -0.000 5.327 0.348) 5.339 11.924 ( 0.000 -6.356 0.047) 6.356 22.777 ( -0.000 4.776 -7.212) 8.650 22.797 ( 0.000 3.868 5.707) 6.894 23.617 ( -0.000 2.373 -1.300) 2.705======================= Grid point 37 (26/146) =======================q-point: ( 0.36 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.078 ( 7.905 5.412 6.298) 11.465 1.301 ( 3.486 2.299 6.446) 7.680 1.849 ( -0.546 -2.637 -1.732) 3.202 2.301 ( -3.524 -1.034 1.119) 3.839 2.572 ( -4.328 2.432 2.986) 5.794 2.709 ( 0.671 1.944 3.235) 3.834 3.339 ( 3.536 -4.156 -6.492) 8.481 3.770 ( 5.433 -2.557 -4.977) 7.799 4.303 ( 0.019 -1.409 -5.166) 5.355 10.022 ( -0.388 1.150 1.610) 2.016 10.171 ( 0.300 4.933 0.668) 4.987 11.869 ( -0.767 -4.727 -0.533) 4.819 22.687 ( -5.908 3.831 -2.660) 7.527 22.924 ( 3.703 2.358 3.105) 5.377 23.647 ( 3.312 1.402 -1.087) 3.758======================= Grid point 38 (27/146) =======================q-point: ( 0.45 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.299 ( 8.224 4.980 3.030) 10.080 1.437 ( 6.267 -0.499 4.620) 7.802 1.767 ( -0.986 -5.373 -3.781) 6.644 2.234 ( -6.543 -1.462 1.564) 6.884 2.563 ( -4.104 2.431 1.657) 5.049 2.742 ( -2.821 3.020 2.104) 4.637 3.316 ( 6.401 -3.379 -4.858) 8.717 3.808 ( 8.999 -2.267 -3.368) 9.872 4.239 ( 0.516 -1.991 -4.351) 4.812 10.036 ( -1.015 0.775 1.160) 1.725 10.219 ( 0.124 4.076 0.688) 4.135 11.819 ( -0.730 -3.131 -0.677) 3.286 22.620 ( -4.726 3.227 -1.025) 5.814 23.017 ( 2.408 1.540 3.513) 4.529 23.697 ( 4.428 0.240 -1.187) 4.590======================= Grid point 39 (28/146) =======================q-point: (-0.45 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.390 ( -0.733 0.050 -1.434) 1.611 1.546 ( 1.303 -2.180 1.896) 3.170 1.734 ( 9.258 -1.634 -0.948) 9.449 2.138 ( -7.128 -1.482 1.684) 7.472 2.516 ( -6.706 1.614 -0.029) 6.898 2.733 ( -3.462 2.389 0.645) 4.255 3.354 ( 7.823 -2.077 -2.725) 8.540 3.904 ( 10.579 -1.712 -1.619) 10.838 4.193 ( 1.138 -1.711 -3.221) 3.821 10.031 ( -1.688 0.324 0.601) 1.821 10.254 ( -0.220 2.817 0.611) 2.891 11.783 ( -0.502 -1.786 -0.609) 1.953 22.581 ( -3.469 2.624 0.043) 4.350 23.100 ( 2.180 1.269 3.596) 4.393 23.748 ( 4.801 -0.630 -0.990) 4.943======================= Grid point 40 (29/146) =======================q-point: (-0.36 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.278 ( -7.704 -2.981 -2.734) 8.701 1.502 ( -5.354 -1.322 -0.306) 5.523 1.915 ( 12.003 0.854 0.957) 12.071 2.073 ( -2.110 -0.964 1.895) 2.995 2.391 ( -10.970 0.506 -1.344) 11.063 2.706 ( -2.664 1.149 -0.141) 2.904 3.435 ( 7.859 -0.862 -0.961) 7.964 4.036 ( 10.799 -1.028 -0.102) 10.848 4.173 ( 1.603 -0.799 -2.089) 2.752 10.009 ( -2.130 0.024 0.161) 2.136 10.272 ( -0.506 1.352 0.466) 1.517 11.761 ( -0.451 -0.741 -0.440) 0.972 22.560 ( -2.620 1.630 0.402) 3.112 23.174 ( 2.061 0.886 2.450) 3.323 23.805 ( 5.314 -0.786 -0.381) 5.385======================= Grid point 41 (30/146) =======================q-point: (-0.27 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.115 ( -10.354 0.000 0.000) 10.354 1.375 ( -10.987 0.000 0.000) 10.987 2.001 ( -0.276 0.000 0.000) 0.276 2.146 ( 1.188 -0.000 -0.000) 1.188 2.221 ( -3.676 0.000 0.000) 3.676 2.678 ( -1.400 0.000 0.000) 1.400 3.531 ( 6.584 -0.000 -0.000) 6.584 4.173 ( 3.794 -0.000 -0.000) 3.794 4.189 ( 8.028 -0.000 -0.000) 8.028 9.978 ( -2.180 0.000 0.000) 2.180 10.271 ( -0.700 0.000 0.000) 0.700 11.748 ( -0.567 0.000 0.000) 0.567 22.536 ( -2.305 0.000 0.000) 2.305 23.219 ( 1.717 -0.000 -0.000) 1.717 23.879 ( 5.726 -0.000 -0.000) 5.726======================= Grid point 48 (31/146) =======================q-point: ( 0.36 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.125 ( 0.000 4.150 5.162) 6.624 1.356 ( 0.000 1.979 4.135) 4.585 1.795 ( 0.000 -4.936 -2.937) 5.743 2.339 ( 0.000 -0.118 1.464) 1.469 2.627 ( 0.000 0.454 0.732) 0.862 2.788 ( 0.000 3.714 5.095) 6.305 3.202 ( -0.000 -4.410 -6.127) 7.549 3.667 ( -0.000 -1.216 -3.930) 4.114 4.232 ( -0.000 -2.002 -4.703) 5.111 10.051 ( 0.000 1.068 1.358) 1.727 10.216 ( -0.000 4.411 0.850) 4.492 11.830 ( 0.000 -3.805 -0.855) 3.900 22.707 ( -0.000 1.606 -3.631) 3.970 22.968 ( 0.000 2.809 4.415) 5.232 23.627 ( -0.000 1.165 -0.462) 1.253======================= Grid point 49 (32/146) =======================q-point: ( 0.45 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.254 ( 7.013 3.106 3.071) 8.262 1.416 ( 2.078 0.384 2.201) 3.051 1.709 ( -1.732 -4.622 -2.825) 5.687 2.324 ( -4.262 -0.194 1.506) 4.524 2.624 ( -1.440 0.424 0.357) 1.543 2.836 ( -3.098 2.510 2.475) 4.693 3.151 ( 5.215 -3.090 -4.020) 7.274 3.662 ( 5.253 -0.806 -2.431) 5.844 4.173 ( 0.304 -1.729 -3.370) 3.800 10.067 ( -0.709 0.720 0.920) 1.367 10.257 ( -0.041 3.262 0.681) 3.333 11.793 ( -0.188 -2.494 -0.742) 2.609 22.669 ( -2.125 1.190 -1.803) 3.030 23.042 ( 1.520 1.800 3.189) 3.965 23.646 ( 2.045 0.526 -0.435) 2.156======================= Grid point 50 (33/146) =======================q-point: (-0.45 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.386 ( 2.260 1.511 0.078) 2.720 1.490 ( 7.640 -1.159 1.836) 7.942 1.630 ( -0.246 -2.022 -1.760) 2.692 2.252 ( -7.289 -0.352 0.956) 7.360 2.600 ( -3.414 0.537 0.204) 3.462 2.807 ( -4.370 1.027 0.273) 4.497 3.198 ( 7.955 -1.405 -1.725) 8.261 3.741 ( 9.002 -0.533 -0.895) 9.062 4.141 ( 0.686 -0.963 -1.748) 2.110 10.062 ( -1.492 0.284 0.406) 1.572 10.281 ( -0.217 1.689 0.363) 1.741 11.769 ( -0.168 -1.143 -0.400) 1.223 22.633 ( -2.342 0.888 -0.484) 2.552 23.109 ( 2.311 0.917 1.956) 3.164 23.680 ( 3.220 -0.069 -0.420) 3.248======================= Grid point 51 (34/146) =======================q-point: (-0.36 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.350 ( -5.492 0.000 0.000) 5.492 1.542 ( -1.245 0.000 0.000) 1.245 1.728 ( 13.896 -0.000 -0.000) 13.896 2.149 ( -7.052 0.000 0.000) 7.052 2.526 ( -7.786 0.000 0.000) 7.786 2.754 ( -3.624 0.000 0.000) 3.624 3.304 ( 8.849 -0.000 -0.000) 8.849 3.876 ( 10.768 -0.000 -0.000) 10.768 4.139 ( 1.091 -0.000 -0.000) 1.091 10.040 ( -2.028 0.000 0.000) 2.028 10.286 ( -0.365 0.000 0.000) 0.365 11.760 ( -0.264 0.000 0.000) 0.264 22.602 ( -2.348 0.000 0.000) 2.348 23.159 ( 2.481 -0.000 -0.000) 2.481 23.730 ( 4.404 -0.000 -0.000) 4.404======================= Grid point 60 (35/146) =======================q-point: ( 0.45 0.45 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.244 ( 0.000 1.404 1.588) 2.119 1.424 ( 0.000 0.302 0.828) 0.881 1.670 ( 0.000 -2.551 -1.409) 2.915 2.371 ( 0.000 0.132 0.974) 0.983 2.632 ( -0.000 -0.172 -0.198) 0.262 2.904 ( 0.000 1.238 1.506) 1.950 3.054 ( -0.000 -1.695 -2.191) 2.770 3.598 ( -0.000 -0.254 -1.344) 1.368 4.132 ( -0.000 -0.925 -1.722) 1.955 10.085 ( 0.000 0.415 0.495) 0.646 10.284 ( -0.000 1.783 0.402) 1.828 11.771 ( 0.000 -1.333 -0.456) 1.409 22.672 ( -0.000 0.354 -1.026) 1.086 23.069 ( 0.000 1.021 1.665) 1.953 23.634 ( -0.000 0.364 -0.106) 0.379======================= Grid point 61 (36/146) =======================q-point: (-0.45 0.45 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.313 ( 7.124 -0.000 -0.000) 7.124 1.435 ( 1.069 -0.000 -0.000) 1.069 1.636 ( -2.008 0.000 0.000) 2.008 2.343 ( -4.596 0.000 0.000) 4.596 2.627 ( -0.542 0.000 0.000) 0.542 2.877 ( -4.377 0.000 0.000) 4.377 3.084 ( 5.779 -0.000 -0.000) 5.779 3.629 ( 5.457 -0.000 -0.000) 5.457 4.120 ( 0.282 -0.000 -0.000) 0.282 10.083 ( -0.853 0.000 0.000) 0.853 10.293 ( -0.134 0.000 0.000) 0.134 11.763 ( -0.019 0.000 0.000) 0.019 22.658 ( -1.271 0.000 0.000) 1.271 23.095 ( 1.581 -0.000 -0.000) 1.581 23.645 ( 1.507 -0.000 -0.000) 1.507======================= Grid point 133 (37/146) =======================q-point: ( 0.09 0.09 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 146Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.498 ( 0.000 -0.000 14.585) 14.585 0.498 ( 0.000 -0.000 14.585) 14.585 0.833 ( 0.000 -0.000 23.372) 23.372 2.493 ( 0.000 0.000 0.007) 0.007 2.493 ( 0.000 0.000 0.007) 0.007 2.839 ( -0.000 0.000 -3.049) 3.049 3.642 ( -0.000 0.000 -3.633) 3.633 4.199 ( -0.000 0.000 -3.174) 3.174 4.199 ( -0.000 0.000 -3.174) 3.174 9.903 ( 0.000 -0.000 1.418) 1.418 9.903 ( 0.000 -0.000 1.418) 1.418 12.350 ( -0.000 0.000 -3.361) 3.361 22.455 ( 0.000 -0.000 2.953) 2.953 22.455 ( 0.000 -0.000 2.953) 2.953 23.504 ( 0.000 -0.000 0.232) 0.232======================= Grid point 134 (38/146) =======================q-point: ( 0.18 0.09 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.610 ( 3.850 2.223 11.663) 12.482 0.814 ( 9.041 5.220 12.918) 16.609 1.162 ( 7.984 4.609 19.477) 21.549 2.436 ( -6.607 -3.814 3.102) 8.235 2.449 ( -2.750 -1.588 -0.719) 3.256 2.828 ( 1.887 1.089 -4.321) 4.839 3.599 ( 0.404 0.233 -4.608) 4.632 4.185 ( 5.203 3.004 -7.684) 9.754 4.226 ( 3.427 1.979 -3.099) 5.026 9.923 ( 0.244 0.141 1.754) 1.777 9.956 ( 3.290 1.899 0.362) 3.816 12.208 ( -8.950 -5.167 -0.485) 10.346 22.445 ( -2.303 -1.330 2.750) 3.825 22.704 ( 15.746 9.091 -2.831) 18.401 23.548 ( 4.777 2.758 -0.892) 5.587======================= Grid point 135 (39/146) =======================q-point: ( 0.27 0.09 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.847 ( 8.913 5.146 7.908) 12.980 1.115 ( 8.747 5.050 10.988) 14.925 1.525 ( 10.243 5.914 13.734) 18.125 2.348 ( -6.868 -3.965 4.130) 8.941 2.374 ( -3.913 -2.259 -1.343) 4.714 2.796 ( -0.251 -0.145 -4.240) 4.250 3.559 ( 1.033 0.596 -5.042) 5.181 4.190 ( 5.078 2.932 -8.929) 10.682 4.256 ( 3.492 2.016 -3.446) 5.304 9.949 ( 0.315 0.182 1.894) 1.929 10.021 ( 3.357 1.938 -0.024) 3.877 12.053 ( -7.297 -4.213 0.372) 8.434 22.429 ( -2.466 -1.424 2.591) 3.850 22.892 ( 8.061 4.654 -3.195) 9.841 23.649 ( 7.256 4.189 -2.302) 8.689======================= Grid point 136 (40/146) =======================q-point: ( 0.36 0.09 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.102 ( 9.984 5.764 5.303) 12.690 1.380 ( 7.418 4.283 8.738) 12.236 1.820 ( 8.100 4.676 6.439) 11.355 2.275 ( -4.638 -2.678 -1.783) 5.645 2.276 ( -6.038 -3.486 5.558) 8.916 2.726 ( -2.267 -1.309 -3.823) 4.633 3.530 ( 1.784 1.030 -4.684) 5.117 4.184 ( 4.370 2.523 -7.912) 9.384 4.279 ( 3.255 1.880 -4.025) 5.508 9.974 ( 0.096 0.055 1.750) 1.754 10.081 ( 2.935 1.694 0.171) 3.393 11.940 ( -4.924 -2.843 0.006) 5.686 22.412 ( -2.413 -1.393 2.659) 3.852 22.970 ( 3.446 1.990 -0.898) 4.079 23.753 ( 6.395 3.692 -2.619) 7.835======================= Grid point 137 (41/146) =======================q-point: ( 0.45 0.09 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.322 ( 7.927 4.577 2.599) 9.515 1.568 ( 3.495 2.018 5.232) 6.608 1.936 ( 1.132 0.653 -0.659) 1.463 2.175 ( -3.538 -2.042 -1.174) 4.250 2.264 ( -2.816 -1.626 6.478) 7.248 2.640 ( -2.459 -1.420 -2.483) 3.772 3.526 ( 2.596 1.499 -3.564) 4.657 4.187 ( 4.294 2.479 -6.015) 7.796 4.289 ( 2.872 1.658 -4.616) 5.683 9.989 ( -0.406 -0.235 1.334) 1.414 10.134 ( 2.212 1.277 0.542) 2.611 11.864 ( -3.003 -1.734 -0.444) 3.496 22.401 ( -2.028 -1.171 3.039) 3.837 23.022 ( 1.963 1.133 1.533) 2.737 23.831 ( 4.737 2.735 -2.120) 5.866======================= Grid point 138 (42/146) =======================q-point: (-0.45 0.09 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.413 ( 0.002 0.001 -1.727) 1.727 1.586 ( -4.741 -2.737 -0.764) 5.528 1.931 ( 1.243 0.718 -0.260) 1.459 2.153 ( 1.233 0.712 1.884) 2.361 2.232 ( -6.728 -3.884 1.720) 7.956 2.612 ( 1.356 0.783 -0.413) 1.620 3.549 ( 3.226 1.863 -2.144) 4.298 4.218 ( 4.776 2.758 -3.770) 6.681 4.285 ( 2.433 1.405 -5.074) 5.800 9.987 ( -1.020 -0.589 0.788) 1.417 10.176 ( 1.275 0.736 1.064) 1.816 11.814 ( -1.589 -0.917 -0.902) 2.044 22.404 ( -1.498 -0.865 3.564) 3.962 23.082 ( 1.612 0.931 3.295) 3.785 23.891 ( 3.691 2.131 -1.137) 4.411======================= Grid point 139 (43/146) =======================q-point: (-0.36 0.09 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.286 ( -8.211 -4.741 -5.078) 10.755 1.399 ( -10.575 -6.106 -5.026) 13.205 1.983 ( 1.276 0.737 -0.433) 1.536 2.070 ( -9.622 -5.555 1.847) 11.263 2.236 ( 3.512 2.028 3.452) 5.326 2.656 ( 4.032 2.328 -1.776) 4.983 3.595 ( 3.308 1.910 -1.024) 3.954 4.269 ( 1.989 1.148 -5.324) 5.799 4.284 ( 5.371 3.101 -1.530) 6.388 9.969 ( -1.483 -0.856 0.328) 1.744 10.206 ( 0.351 0.203 1.696) 1.744 11.780 ( -0.704 -0.406 -1.468) 1.678 22.421 ( -1.176 -0.679 3.925) 4.153 23.152 ( 1.471 0.849 3.842) 4.201 23.949 ( 3.264 1.884 0.010) 3.768======================= Grid point 140 (44/146) =======================q-point: (-0.27 0.09 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.033 ( -11.606 -6.701 -5.599) 14.524 1.103 ( -13.282 -7.668 -7.064) 16.885 1.769 ( -16.635 -9.604 0.213) 19.210 2.093 ( 2.464 1.422 2.056) 3.510 2.339 ( 3.166 1.828 3.258) 4.897 2.717 ( 5.496 3.173 -3.571) 7.282 3.645 ( 2.724 1.573 -0.506) 3.186 4.243 ( 1.618 0.934 -5.320) 5.638 4.382 ( 5.529 3.192 0.245) 6.389 9.942 ( -1.599 -0.923 0.125) 1.851 10.227 ( -0.311 -0.179 1.991) 2.023 11.752 ( -0.390 -0.225 -1.855) 1.909 22.443 ( -1.253 -0.724 3.933) 4.191 23.218 ( 1.296 0.748 3.048) 3.396 24.014 ( 3.262 1.883 0.450) 3.793======================= Grid point 141 (45/146) =======================q-point: (-0.18 0.09 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.746 ( -12.810 -7.396 -3.834) 15.280 0.757 ( -14.485 -8.363 -7.617) 18.379 1.426 ( -21.193 -12.236 3.020) 24.658 2.151 ( 1.246 0.719 2.240) 2.662 2.423 ( 2.218 1.280 2.575) 3.631 2.784 ( 6.155 3.554 -4.282) 8.297 3.681 ( 1.690 0.976 -0.642) 2.054 4.215 ( 1.491 0.861 -4.997) 5.285 4.489 ( 4.857 2.804 0.862) 5.674 9.915 ( -1.353 -0.781 0.225) 1.578 10.234 ( -0.679 -0.392 0.521) 0.941 11.729 ( -0.410 -0.237 -0.279) 0.550 22.458 ( -1.599 -0.923 3.667) 4.105 23.263 ( 1.005 0.580 0.865) 1.447 24.071 ( 3.408 1.968 -2.871) 4.872======================= Grid point 142 (46/146) =======================q-point: (-0.09 0.09 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.411 ( -13.900 -8.025 -4.550) 16.683 0.490 ( -12.307 -7.105 2.450) 14.420 1.066 ( -23.163 -13.373 9.258) 28.303 2.205 ( 1.201 0.693 4.563) 4.769 2.478 ( 1.123 0.649 1.731) 2.163 2.848 ( 5.506 3.179 -4.331) 7.692 3.692 ( 0.633 0.366 -1.368) 1.552 4.193 ( 1.756 1.014 -4.369) 4.816 4.559 ( 1.873 1.081 -2.004) 2.949 9.898 ( -0.897 -0.518 0.555) 1.175 10.187 ( -2.628 -1.518 -5.462) 6.249 11.775 ( 2.872 1.658 8.513) 9.136 22.463 ( -1.920 -1.108 3.353) 4.019 23.257 ( -0.645 -0.372 -4.841) 4.898 24.002 ( -2.273 -1.312 -17.941) 18.132======================= Grid point 145 (47/146) =======================q-point: ( 0.18 0.18 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.708 ( 0.000 -4.027 13.927) 14.498 0.924 ( 0.000 4.813 12.870) 13.740 1.390 ( 0.000 10.789 16.256) 19.511 2.420 ( 0.000 -4.905 0.552) 4.936 2.528 ( -0.000 1.774 0.652) 1.890 2.752 ( -0.000 -2.723 -2.988) 4.043 3.539 ( -0.000 0.005 -5.647) 5.647 4.021 ( -0.000 -4.883 -6.306) 7.976 4.242 ( -0.000 10.258 -5.893) 11.830 9.946 ( 0.000 0.407 2.023) 2.063 9.967 ( -0.000 2.922 1.357) 3.221 12.188 ( 0.000 -7.581 -2.737) 8.060 22.588 ( -0.000 8.363 -0.856) 8.406 22.603 ( 0.000 3.984 5.256) 6.595 23.533 ( -0.000 2.501 -0.092) 2.503======================= Grid point 146 (48/146) =======================q-point: ( 0.27 0.18 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.874 ( 5.290 0.631 10.903) 12.135 1.142 ( 6.824 2.036 11.262) 13.325 1.650 ( 2.705 9.617 10.935) 14.811 2.373 ( -2.263 -3.954 0.288) 4.565 2.489 ( -7.089 0.491 2.192) 7.437 2.729 ( 2.253 -2.041 -2.463) 3.913 3.481 ( 1.303 -0.205 -6.197) 6.336 3.961 ( 7.127 -4.660 -7.534) 11.370 4.250 ( 0.091 8.650 -6.684) 10.932 9.973 ( 0.003 0.498 2.129) 2.187 10.017 ( 1.284 3.153 1.245) 3.625 12.073 ( -3.307 -6.247 -2.149) 7.388 22.544 ( -7.029 3.627 2.618) 8.332 22.800 ( 8.439 4.545 1.282) 9.670 23.582 ( 4.008 2.885 -0.591) 4.973======================= Grid point 147 (49/146) =======================q-point: ( 0.36 0.18 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.087 ( 7.485 3.945 7.085) 11.036 1.377 ( 8.647 0.288 8.999) 12.483 1.837 ( 3.202 4.134 3.962) 6.560 2.297 ( -4.350 -3.033 -0.323) 5.313 2.428 ( -7.053 0.674 4.930) 8.632 2.702 ( -0.895 -0.786 -2.307) 2.596 3.442 ( 2.996 -0.153 -5.879) 6.600 3.965 ( 9.749 -3.536 -7.607) 12.862 4.241 ( 0.689 6.258 -6.859) 9.310 9.998 ( -0.240 0.366 1.991) 2.038 10.077 ( 1.547 3.149 1.146) 3.691 11.961 ( -3.308 -4.348 -1.645) 5.706 22.509 ( -5.592 1.892 3.140) 6.687 22.933 ( 4.655 2.262 1.657) 5.434 23.667 ( 5.864 2.669 -1.388) 6.591======================= Grid point 148 (50/146) =======================q-point: ( 0.45 0.18 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.287 ( 6.821 4.287 3.614) 8.830 1.570 ( 6.002 -0.779 6.068) 8.570 1.886 ( 2.177 -2.815 -1.598) 3.901 2.201 ( -5.137 -2.424 -0.147) 5.682 2.410 ( -5.962 2.279 5.032) 8.127 2.649 ( -2.814 0.566 -1.374) 3.183 3.436 ( 4.549 0.213 -4.723) 6.561 4.006 ( 9.957 -1.770 -6.382) 11.958 4.223 ( 1.519 4.058 -6.723) 7.998 10.013 ( -0.768 0.014 1.594) 1.770 10.135 ( 1.338 2.879 1.184) 3.389 11.875 ( -2.415 -2.806 -1.358) 3.943 22.488 ( -4.360 1.034 3.681) 5.799 23.022 ( 2.779 1.339 2.812) 4.174 23.751 ( 5.742 1.848 -1.760) 6.284======================= Grid point 149 (51/146) =======================q-point: (-0.45 0.18 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.391 ( 1.119 0.460 -0.791) 1.445 1.614 ( -3.248 -3.932 0.386) 5.115 1.891 ( 4.509 -1.025 -0.705) 4.677 2.139 ( -0.677 -3.173 2.054) 3.840 2.367 ( -8.191 0.883 2.075) 8.496 2.619 ( -1.676 2.529 -0.627) 3.098 3.468 ( 5.531 0.792 -3.280) 6.479 4.076 ( 9.496 0.053 -4.500) 10.509 4.203 ( 2.137 2.562 -6.344) 7.167 10.011 ( -1.390 -0.455 1.079) 1.818 10.187 ( 0.858 2.320 1.359) 2.823 11.815 ( -1.549 -1.701 -1.205) 2.597 22.485 ( -3.263 0.619 4.222) 5.372 23.101 ( 2.153 1.188 3.371) 4.172 23.822 ( 5.363 1.154 -1.598) 5.713======================= Grid point 150 (52/146) =======================q-point: (-0.36 0.18 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.293 ( -6.746 -5.471 -4.267) 9.678 1.462 ( -10.106 -4.476 -2.946) 11.439 1.962 ( 3.764 2.506 0.085) 4.523 2.164 ( -1.322 -5.073 4.792) 7.102 2.264 ( -4.841 0.003 0.957) 4.935 2.619 ( 0.234 3.254 -2.146) 3.905 3.527 ( 5.600 1.307 -2.173) 6.147 4.166 ( 6.857 1.770 -5.259) 8.821 4.195 ( 4.473 1.594 -3.076) 5.658 9.992 ( -1.845 -0.847 0.656) 2.133 10.226 ( 0.276 1.539 1.495) 2.163 11.773 ( -1.017 -0.966 -1.086) 1.774 22.497 ( -2.501 0.170 4.499) 5.150 23.174 ( 1.815 1.186 2.741) 3.495 23.888 ( 5.285 0.861 -1.493) 5.559======================= Grid point 151 (53/146) =======================q-point: (-0.27 0.18 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.064 ( -10.486 -7.588 -3.779) 13.483 1.214 ( -14.908 -2.325 -3.951) 15.597 1.940 ( -11.723 -3.843 0.654) 12.354 2.102 ( -0.955 -1.262 3.902) 4.211 2.328 ( 5.816 -0.084 2.268) 6.243 2.633 ( 2.526 3.336 -3.336) 5.352 3.592 ( 4.733 1.515 -1.647) 5.235 4.161 ( 2.339 2.254 -6.082) 6.895 4.305 ( 8.053 1.898 -0.070) 8.274 9.963 ( -1.949 -0.991 0.489) 2.240 10.250 ( -0.362 0.638 1.002) 1.242 11.746 ( -0.746 -0.466 -0.505) 1.014 22.512 ( -2.152 -0.682 4.349) 4.900 23.227 ( 1.485 0.938 0.938) 1.991 23.949 ( 5.077 1.069 -2.624) 5.814======================= Grid point 152 (54/146) =======================q-point: (-0.18 0.18 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.819 ( -12.750 -4.878 -0.282) 13.654 0.936 ( -17.426 0.858 -2.822) 17.674 1.682 ( -19.454 -7.547 4.293) 21.304 2.152 ( 2.492 -1.388 3.061) 4.184 2.420 ( 3.694 -0.216 1.605) 4.034 2.680 ( 5.072 4.224 -3.219) 7.343 3.643 ( 3.171 1.358 -1.748) 3.867 4.148 ( 1.680 3.299 -5.370) 6.523 4.429 ( 6.791 1.482 0.454) 6.966 9.935 ( -1.688 -0.851 0.610) 1.987 10.241 ( -1.419 -0.308 -1.072) 1.805 11.743 ( 0.129 0.106 1.802) 1.810 22.517 ( -1.979 -2.167 3.846) 4.838 23.246 ( 1.006 0.183 -2.050) 2.291 23.974 ( 3.212 1.730 -6.678) 7.610======================= Grid point 153 (55/146) =======================q-point: (-0.09 0.18 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.645 ( -15.408 6.828 3.325) 17.178 0.709 ( -14.793 1.500 4.670) 15.585 1.401 ( -21.023 -7.903 9.390) 24.344 2.214 ( 3.238 -2.185 3.853) 5.486 2.460 ( 2.416 -2.700 0.264) 3.632 2.767 ( 5.198 6.128 -2.582) 8.440 3.662 ( 1.402 0.939 -2.427) 2.956 4.148 ( 1.205 5.486 -4.648) 7.291 4.507 ( 3.038 -0.498 -1.405) 3.384 9.917 ( -1.209 -0.540 0.938) 1.622 10.169 ( -3.930 -1.103 -4.271) 5.908 11.817 ( 4.363 1.099 6.396) 7.820 22.503 ( -1.594 -4.534 3.125) 5.733 23.196 ( -1.433 -0.835 -7.470) 7.652 23.884 ( -4.196 2.429 -12.521) 13.427======================= Grid point 157 (56/146) =======================q-point: ( 0.27 0.27 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.959 ( 0.000 -0.703 11.527) 11.549 1.227 ( 0.000 1.579 9.662) 9.790 1.797 ( -0.000 6.670 5.605) 8.712 2.367 ( 0.000 -2.904 0.433) 2.936 2.574 ( -0.000 1.976 0.535) 2.047 2.685 ( 0.000 -1.808 2.072) 2.750 3.388 ( -0.000 -1.462 -7.030) 7.180 3.793 ( -0.000 -3.489 -7.188) 7.990 4.232 ( -0.000 7.088 -7.877) 10.597 10.002 ( 0.000 0.656 2.103) 2.203 10.055 ( -0.000 3.773 1.667) 4.124 12.015 ( 0.000 -5.964 -2.738) 6.562 22.659 ( -0.000 3.223 -0.821) 3.325 22.798 ( 0.000 4.002 5.913) 7.140 23.571 ( -0.000 2.298 -0.103) 2.300======================= Grid point 158 (57/146) =======================q-point: ( 0.36 0.27 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.109 ( 4.611 1.167 8.554) 9.788 1.367 ( 5.110 -0.420 7.662) 9.219 1.861 ( 0.025 0.391 0.272) 0.477 2.333 ( -2.960 -1.559 0.598) 3.398 2.565 ( -3.903 1.837 2.065) 4.783 2.711 ( -1.180 1.071 2.274) 2.777 3.316 ( 3.125 -2.025 -6.821) 7.771 3.742 ( 6.360 -2.004 -6.524) 9.329 4.196 ( 0.431 5.241 -8.024) 9.593 10.028 ( -0.243 0.566 1.911) 2.008 10.109 ( 0.455 3.978 1.668) 4.337 11.931 ( -1.242 -4.605 -2.432) 5.354 22.631 ( -4.766 1.538 1.308) 5.176 22.924 ( 3.644 2.771 4.289) 6.273 23.611 ( 3.154 1.957 -0.393) 3.733======================= Grid point 159 (58/146) =======================q-point: ( 0.45 0.27 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.277 ( 5.510 2.823 4.659) 7.748 1.523 ( 7.604 -2.458 5.841) 9.898 1.817 ( -0.777 -4.926 -2.802) 5.720 2.269 ( -5.589 -0.984 0.558) 5.703 2.546 ( -4.438 1.794 1.980) 5.180 2.709 ( -3.858 2.909 1.205) 4.979 3.299 ( 5.937 -1.430 -5.421) 8.165 3.784 ( 9.806 -0.727 -5.158) 11.104 4.158 ( 1.045 3.840 -7.363) 8.370 10.043 ( -0.809 0.191 1.525) 1.737 10.166 ( 0.496 3.740 1.572) 4.087 11.857 ( -1.268 -3.143 -1.910) 3.891 22.597 ( -4.317 0.604 2.724) 5.140 23.030 ( 2.802 1.727 3.612) 4.887 23.673 ( 4.557 1.273 -0.930) 4.823======================= Grid point 160 (59/146) =======================q-point: (-0.45 0.27 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.378 ( 1.146 0.690 0.616) 1.473 1.618 ( -0.324 -4.211 1.350) 4.434 1.773 ( 7.344 -3.590 -0.572) 8.194 2.181 ( -5.527 -1.766 0.848) 5.863 2.501 ( -6.485 0.911 1.312) 6.679 2.684 ( -4.071 3.642 -0.135) 5.464 3.337 ( 7.452 -0.263 -3.704) 8.326 3.882 ( 10.893 0.497 -3.785) 11.543 4.130 ( 1.607 3.113 -6.072) 7.010 10.040 ( -1.495 -0.332 1.050) 1.857 10.217 ( 0.317 3.000 1.491) 3.365 11.803 ( -0.948 -1.905 -1.393) 2.544 22.581 ( -3.335 -0.021 3.605) 4.911 23.114 ( 2.363 1.341 2.805) 3.905 23.736 ( 5.045 0.570 -1.251) 5.229======================= Grid point 161 (60/146) =======================q-point: (-0.36 0.27 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.312 ( -6.472 -4.033 -1.772) 7.829 1.528 ( -6.204 -3.032 -1.157) 7.002 1.900 ( 8.341 1.561 -0.097) 8.486 2.135 ( 1.186 -3.753 1.860) 4.354 2.399 ( -10.141 -1.112 1.790) 10.358 2.657 ( -3.055 3.897 -0.958) 5.043 3.415 ( 7.623 0.956 -2.463) 8.068 4.004 ( 10.182 1.888 -3.804) 11.032 4.126 ( 2.608 2.735 -3.445) 5.114 10.020 ( -1.998 -0.779 0.685) 2.251 10.255 ( -0.030 1.834 1.283) 2.238 11.767 ( -0.706 -0.931 -0.865) 1.454 22.579 ( -2.565 -0.825 3.954) 4.785 23.178 ( 2.039 1.045 1.079) 2.533 23.797 ( 5.286 0.385 -1.589) 5.533======================= Grid point 162 (61/146) =======================q-point: (-0.27 0.27 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.144 ( -10.080 -3.527 0.116) 10.680 1.368 ( -11.966 -0.458 -1.494) 12.068 1.978 ( 1.681 1.418 -1.729) 2.797 2.186 ( 3.950 -4.587 -0.316) 6.061 2.268 ( -6.592 -1.979 5.432) 8.768 2.643 ( -1.795 3.659 -0.711) 4.137 3.505 ( 6.537 1.870 -1.855) 7.048 4.078 ( 4.373 4.209 -5.787) 8.386 4.205 ( 7.676 1.667 0.724) 7.888 9.990 ( -2.121 -0.955 0.577) 2.396 10.270 ( -0.677 0.453 0.537) 0.975 11.749 ( -0.424 -0.166 -0.014) 0.455 22.576 ( -2.216 -2.228 3.698) 4.853 23.208 ( 1.634 0.335 -1.556) 2.281 23.854 ( 4.880 1.138 -2.582) 5.637======================= Grid point 163 (62/146) =======================q-point: (-0.18 0.27 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.004 ( -11.230 1.273 4.397) 12.127 1.170 ( -15.196 2.818 -0.332) 15.458 1.900 ( -11.050 -2.146 0.454) 11.266 2.139 ( 0.252 -4.181 2.547) 4.902 2.342 ( 5.826 -1.606 1.325) 6.187 2.660 ( 0.991 3.805 0.019) 3.932 3.580 ( 4.504 2.144 -1.978) 5.366 4.104 ( 2.205 6.041 -4.798) 8.023 4.342 ( 7.774 1.037 1.009) 7.907 9.961 ( -1.859 -0.822 0.740) 2.163 10.249 ( -1.953 -0.733 -1.047) 2.334 11.759 ( 0.670 0.415 1.629) 1.810 22.556 ( -2.112 -4.418 2.878) 5.680 23.192 ( 1.002 -0.536 -4.589) 4.728 23.887 ( 2.665 2.736 -4.606) 5.983======================= Grid point 164 (63/146) =======================q-point: (-0.09 0.27 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.954 ( -11.290 6.561 7.668) 15.143 1.002 ( -14.368 6.907 3.489) 16.319 1.713 ( -16.019 -2.676 6.051) 17.332 2.171 ( 3.992 -3.939 2.630) 6.194 2.384 ( 3.152 -3.688 -0.907) 4.935 2.733 ( 4.046 4.377 -0.516) 5.983 3.618 ( 2.141 1.767 -2.769) 3.921 4.139 ( 1.446 8.355 -4.166) 9.447 4.438 ( 4.267 -0.738 -0.519) 4.362 9.943 ( -1.365 -0.510 1.080) 1.814 10.179 ( -3.843 -1.031 -2.567) 4.735 11.820 ( 3.631 0.480 3.603) 5.138 22.506 ( -1.897 -6.866 1.709) 7.325 23.126 ( -0.817 -0.267 -7.059) 7.111 23.859 ( -2.290 4.416 -6.455) 8.149======================= Grid point 169 (64/146) =======================q-point: ( 0.36 0.36 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.169 ( 0.000 -0.449 7.874) 7.886 1.401 ( 0.000 -0.774 5.565) 5.619 1.840 ( 0.000 -3.508 -1.859) 3.970 2.359 ( 0.000 -0.396 1.191) 1.255 2.607 ( -0.000 1.932 -0.694) 2.053 2.787 ( 0.000 2.488 4.578) 5.211 3.192 ( -0.000 -2.977 -6.589) 7.231 3.624 ( -0.000 0.134 -5.325) 5.327 4.143 ( -0.000 4.286 -7.771) 8.875 10.055 ( 0.000 0.579 1.647) 1.746 10.159 ( -0.000 4.146 1.750) 4.500 11.877 ( 0.000 -3.877 -2.387) 4.553 22.678 ( 0.000 -0.267 0.698) 0.748 22.974 ( 0.000 2.674 4.689) 5.398 23.602 ( -0.000 1.596 0.005) 1.596======================= Grid point 170 (65/146) =======================q-point: ( 0.45 0.36 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.274 ( 4.316 0.108 5.254) 6.800 1.470 ( 4.004 -2.511 3.998) 6.190 1.766 ( -1.723 -5.483 -2.354) 6.211 2.343 ( -3.867 -0.151 0.906) 3.975 2.603 ( -1.190 1.721 -0.832) 2.252 2.816 ( -4.263 2.701 2.124) 5.476 3.144 ( 5.087 -1.967 -4.701) 7.201 3.623 ( 5.890 1.205 -3.825) 7.126 4.100 ( 0.498 3.884 -6.518) 7.604 10.071 ( -0.569 0.271 1.243) 1.394 10.211 ( 0.074 3.707 1.593) 4.035 11.822 ( -0.368 -2.721 -1.905) 3.342 22.667 ( -2.164 -0.989 1.894) 3.041 23.050 ( 1.695 1.568 3.266) 4.000 23.629 ( 2.126 1.103 -0.155) 2.400======================= Grid point 171 (66/146) =======================q-point: (-0.45 0.36 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.377 ( 2.409 0.701 2.031) 3.227 1.558 ( 6.583 -4.301 1.863) 8.081 1.674 ( -0.557 -4.668 -0.667) 4.748 2.268 ( -6.750 -0.707 0.079) 6.788 2.583 ( -2.799 1.423 -0.186) 3.145 2.776 ( -5.147 2.591 -0.029) 5.763 3.188 ( 7.640 -0.319 -2.680) 8.103 3.710 ( 9.284 1.763 -2.668) 9.819 4.079 ( 0.980 3.927 -4.731) 6.227 10.069 ( -1.313 -0.235 0.786) 1.548 10.255 ( -0.007 2.661 1.350) 2.983 11.782 ( -0.330 -1.500 -1.286) 2.003 22.652 ( -2.371 -1.411 2.957) 4.044 23.115 ( 2.223 0.752 1.496) 2.783 23.671 ( 3.295 0.548 -0.426) 3.367======================= Grid point 172 (67/146) =======================q-point: (-0.36 0.36 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.368 ( -4.861 -1.520 0.850) 5.163 1.551 ( -1.372 -2.043 -0.975) 2.647 1.754 ( 11.227 -1.950 1.181) 11.456 2.158 ( -6.114 -1.651 -0.696) 6.371 2.532 ( -6.250 0.050 1.080) 6.342 2.729 ( -4.058 2.682 -0.330) 4.875 3.286 ( 8.455 1.348 -1.406) 8.676 3.840 ( 10.229 2.535 -2.515) 10.835 4.091 ( 1.760 4.106 -2.438) 5.089 10.049 ( -1.886 -0.690 0.446) 2.058 10.282 ( -0.228 1.148 0.997) 1.538 11.760 ( -0.253 -0.407 -0.657) 0.814 22.641 ( -2.266 -2.197 3.450) 4.676 23.154 ( 2.158 0.069 -0.931) 2.351 23.722 ( 4.057 0.581 -0.594) 4.141======================= Grid point 173 (68/146) =======================q-point: (-0.27 0.36 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.281 ( -8.129 0.256 2.855) 8.620 1.488 ( -5.863 0.227 -0.444) 5.884 1.900 ( 8.979 0.986 -1.848) 9.220 2.076 ( -0.183 -3.726 -1.212) 3.922 2.440 ( -8.726 -1.704 3.638) 9.606 2.697 ( -2.825 1.998 -0.153) 3.463 3.407 ( 7.572 2.733 -0.751) 8.085 3.971 ( 8.289 4.475 -3.363) 10.002 4.150 ( 4.015 3.557 0.416) 5.380 10.018 ( -2.043 -0.894 0.357) 2.259 10.286 ( -0.772 -0.457 0.357) 0.965 11.754 ( -0.083 0.412 0.048) 0.423 22.621 ( -2.459 -3.784 3.148) 5.502 23.153 ( 1.692 -0.658 -3.648) 4.075 23.782 ( 4.174 1.632 -0.917) 4.574======================= Grid point 174 (69/146) =======================q-point: (-0.18 0.36 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.229 ( -8.455 4.308 5.848) 11.146 1.383 ( -10.485 3.067 0.620) 10.942 1.948 ( 0.165 2.127 -3.128) 3.786 2.071 ( 5.343 -5.073 -1.154) 7.458 2.365 ( -5.560 -3.078 5.206) 8.215 2.681 ( -0.655 0.956 -0.026) 1.159 3.514 ( 5.233 3.074 -1.105) 6.169 4.070 ( 4.366 7.395 -3.362) 9.223 4.264 ( 6.458 2.027 1.553) 6.945 9.988 ( -1.773 -0.815 0.529) 2.022 10.258 ( -1.844 -1.546 -0.594) 2.479 11.768 ( 0.682 0.781 0.940) 1.399 22.573 ( -2.793 -6.084 1.942) 6.971 23.115 ( 1.066 -0.663 -5.268) 5.416 23.838 ( 2.834 3.158 -1.796) 4.607======================= Grid point 175 (70/146) =======================q-point: (-0.09 0.36 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.229 ( -9.335 5.023 6.347) 12.355 1.284 ( -10.511 8.184 3.831) 13.862 1.903 ( -5.327 1.825 -0.099) 5.632 2.101 ( 4.499 -4.248 1.318) 6.326 2.329 ( -1.394 -4.988 2.077) 5.580 2.700 ( 2.696 0.546 -0.764) 2.855 3.574 ( 2.491 2.549 -2.220) 4.199 4.146 ( 2.012 9.222 -3.217) 9.972 4.369 ( 4.671 0.272 0.218) 4.684 9.968 ( -1.247 -0.577 0.877) 1.630 10.198 ( -3.168 -1.469 -1.293) 3.724 11.809 ( 2.450 0.437 1.717) 3.024 22.490 ( -2.556 -7.524 0.617) 7.971 23.064 ( -0.001 0.341 -4.894) 4.906 23.863 ( -0.286 4.228 -2.949) 5.163======================= Grid point 181 (71/146) =======================q-point: ( 0.45 0.45 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.285 ( 0.000 -2.128 4.454) 4.936 1.460 ( 0.000 -2.389 2.520) 3.472 1.717 ( 0.000 -4.761 -1.318) 4.940 2.381 ( 0.000 -0.117 0.566) 0.578 2.606 ( -0.000 1.806 -1.782) 2.537 2.890 ( -0.000 1.806 1.016) 2.072 3.045 ( -0.000 -0.858 -3.148) 3.262 3.560 ( -0.000 2.255 -2.423) 3.310 4.066 ( -0.000 4.296 -4.899) 6.516 10.088 ( 0.000 0.072 0.825) 0.828 10.255 ( -0.000 2.922 1.333) 3.212 11.787 ( 0.000 -1.777 -1.485) 2.316 22.691 ( 0.000 -1.870 2.220) 2.903 23.077 ( 0.000 0.589 1.908) 1.997 23.623 ( -0.000 0.889 0.134) 0.899======================= Grid point 182 (72/146) =======================q-point: (-0.45 0.45 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.344 ( 5.014 -2.041 2.491) 5.959 1.474 ( 1.980 -3.543 1.320) 4.268 1.663 ( -1.729 -3.005 0.226) 3.474 2.345 ( -4.682 -0.468 -0.538) 4.736 2.604 ( -0.047 1.835 -1.305) 2.252 2.861 ( -4.628 1.381 -0.504) 4.856 3.072 ( 5.812 0.771 -0.973) 5.943 3.600 ( 5.341 2.597 -1.200) 6.059 4.062 ( 0.416 4.820 -3.098) 5.744 10.088 ( -0.783 -0.362 0.358) 0.934 10.286 ( -0.060 1.546 0.958) 1.820 11.763 ( -0.029 -0.602 -0.901) 1.084 22.694 ( -1.206 -2.199 3.084) 3.975 23.099 ( 1.328 -0.416 0.016) 1.392 23.642 ( 1.468 0.533 0.139) 1.568======================= Grid point 183 (73/146) =======================q-point: (-0.36 0.45 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.412 ( 1.362 -0.766 1.385) 2.089 1.490 ( 4.481 -3.151 -1.146) 5.596 1.652 ( 2.059 -1.810 2.396) 3.641 2.239 ( -7.542 -0.547 -1.619) 7.733 2.594 ( -1.974 0.807 -0.540) 2.200 2.801 ( -4.249 1.055 -0.511) 4.408 3.180 ( 7.673 2.436 0.543) 8.069 3.712 ( 8.241 3.046 -0.747) 8.818 4.090 ( 1.007 5.360 -1.191) 5.582 10.069 ( -1.437 -0.794 -0.008) 1.642 10.298 ( -0.190 -0.163 0.571) 0.624 11.756 ( -0.019 0.504 -0.368) 0.624 22.689 ( -2.098 -2.889 3.691) 5.135 23.102 ( 1.723 -1.136 -2.345) 3.124 23.678 ( 2.787 0.635 0.276) 2.872======================= Grid point 184 (74/146) =======================q-point: (-0.27 0.45 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.409 ( -3.267 0.471 2.647) 4.231 1.508 ( 1.877 -0.159 -2.005) 2.751 1.746 ( 8.764 -1.228 1.308) 8.946 2.106 ( -7.289 -0.306 -2.078) 7.585 2.546 ( -4.562 -1.249 0.787) 4.795 2.745 ( -3.302 -0.223 -0.783) 3.400 3.329 ( 7.519 3.881 1.365) 8.571 3.859 ( 9.114 4.455 -0.580) 10.161 4.152 ( 1.885 5.496 0.533) 5.835 10.038 ( -1.658 -1.018 -0.143) 1.951 10.290 ( -0.525 -1.738 0.176) 1.824 11.761 ( -0.014 1.245 0.030) 1.245 22.661 ( -3.270 -4.642 3.215) 6.525 23.077 ( 1.506 -1.226 -4.141) 4.574 23.738 ( 3.738 1.570 0.424) 4.076======================= Grid point 185 (75/146) =======================q-point: (-0.18 0.45 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.409 ( -3.549 2.678 3.838) 5.874 1.497 ( -1.846 1.864 -0.840) 2.754 1.874 ( 8.324 0.917 -0.821) 8.415 1.998 ( -3.734 -0.876 -1.784) 4.230 2.470 ( -5.598 -3.390 2.227) 6.913 2.689 ( -1.792 -1.673 -0.979) 2.640 3.465 ( 5.145 3.911 0.637) 6.494 4.022 ( 7.576 6.970 -0.410) 10.303 4.238 ( 2.996 4.392 1.228) 5.456 10.006 ( -1.397 -0.993 -0.013) 1.714 10.259 ( -1.218 -2.564 -0.209) 2.847 11.776 ( 0.298 1.380 0.327) 1.449 22.586 ( -4.153 -6.899 1.330) 8.161 23.045 ( 1.167 -0.275 -3.663) 3.855 23.811 ( 3.333 2.780 0.058) 4.341======================= Grid point 186 (76/146) =======================q-point: (-0.09 0.45 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.417 ( -4.654 2.320 2.577) 5.804 1.488 ( -3.744 5.567 2.481) 7.153 1.927 ( -0.818 3.682 -2.730) 4.656 1.997 ( 6.854 -2.368 0.595) 7.276 2.381 ( -5.542 -5.703 2.538) 8.347 2.655 ( 0.673 -2.007 -0.954) 2.322 3.545 ( 2.268 3.178 -0.862) 3.999 4.157 ( 3.329 8.522 -1.336) 9.246 4.323 ( 3.376 2.234 0.305) 4.059 9.985 ( -0.832 -0.814 0.339) 1.212 10.212 ( -2.089 -2.160 -0.384) 3.030 11.800 ( 1.228 0.809 0.495) 1.551 22.476 ( -3.499 -7.269 0.116) 8.068 23.028 ( 0.380 0.685 -1.747) 1.915 23.867 ( 1.199 3.507 -0.849) 3.802======================= Grid point 193 (77/146) =======================q-point: (-0.45 -0.45 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.296 ( 0.000 -4.802 1.581) 5.056 1.450 ( 0.000 -2.897 0.650) 2.969 1.669 ( 0.000 -0.596 1.207) 1.346 2.367 ( -0.000 -0.733 -1.104) 1.325 2.604 ( -0.000 2.311 -1.399) 2.702 2.893 ( -0.000 0.012 -2.051) 2.051 3.038 ( -0.000 2.636 1.254) 2.919 3.581 ( -0.000 2.879 0.429) 2.911 4.077 ( -0.000 5.681 -1.440) 5.860 10.091 ( 0.000 -0.730 -0.133) 0.742 10.301 ( 0.000 -0.030 0.470) 0.471 11.756 ( -0.000 0.549 -0.427) 0.696 22.723 ( 0.000 -2.326 3.937) 4.573 23.073 ( 0.000 -1.522 -1.490) 2.130 23.637 ( 0.000 0.227 0.322) 0.394======================= Grid point 194 (78/146) =======================q-point: (-0.36 -0.45 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.307 ( 6.278 -5.613 -0.401) 8.431 1.433 ( 1.031 -3.261 -0.560) 3.466 1.685 ( -1.169 1.929 2.667) 3.492 2.309 ( -5.021 -0.458 -1.554) 5.276 2.606 ( -0.325 1.496 -1.372) 2.056 2.836 ( -2.535 -1.056 -2.889) 3.986 3.132 ( 5.082 4.121 3.106) 7.243 3.650 ( 4.439 3.161 1.384) 5.623 4.123 ( 0.390 6.493 0.229) 6.509 10.074 ( -0.730 -1.128 -0.544) 1.450 10.296 ( -0.038 -1.714 0.097) 1.717 11.762 ( -0.017 1.626 -0.102) 1.630 22.740 ( -1.832 -2.747 4.812) 5.836 23.039 ( 0.953 -2.157 -3.173) 3.953 23.655 ( 1.714 0.150 0.609) 1.826======================= Grid point 195 (79/146) =======================q-point: (-0.27 -0.45 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.357 ( 8.679 -5.061 -2.291) 10.305 1.418 ( 2.843 -3.104 -2.043) 4.678 1.735 ( -0.023 3.538 4.016) 5.353 2.198 ( -7.710 0.612 -1.710) 7.921 2.577 ( -2.105 -1.087 -1.280) 2.693 2.756 ( -2.029 -2.095 -2.990) 4.177 3.295 ( 6.255 5.128 3.859) 8.961 3.783 ( 7.473 4.289 2.006) 8.847 4.195 ( 0.634 6.784 1.347) 6.945 10.043 ( -1.067 -1.345 -0.754) 1.875 10.275 ( -0.104 -3.059 -0.025) 3.061 11.777 ( -0.166 2.280 -0.065) 2.287 22.715 ( -4.611 -4.808 3.662) 7.602 23.004 ( 1.659 -1.409 -3.134) 3.815 23.705 ( 3.531 0.824 1.115) 3.793======================= Grid point 196 (80/146) =======================q-point: (-0.18 -0.45 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.404 ( 5.204 -4.244 -1.423) 6.864 1.429 ( 7.171 -1.446 -4.197) 8.433 1.826 ( 2.359 3.327 3.801) 5.575 2.079 ( -7.763 2.177 -1.364) 8.176 2.498 ( -2.971 -4.812 -2.060) 6.019 2.689 ( -1.757 -1.611 -1.092) 2.622 3.451 ( 4.317 4.597 2.681) 6.852 3.970 ( 8.704 6.274 2.501) 11.017 4.271 ( 0.472 5.964 1.179) 6.098 10.009 ( -0.874 -1.323 -0.692) 1.730 10.245 ( -0.361 -3.561 0.101) 3.581 11.791 ( -0.261 2.242 -0.258) 2.271 22.611 ( -5.923 -7.027 0.567) 9.208 23.002 ( 1.440 0.043 -0.353) 1.484 23.787 ( 4.036 1.946 1.312) 4.669======================= Grid point 205 (81/146) =======================q-point: (-0.36 -0.36 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.192 ( 0.000 -8.329 -1.382) 8.443 1.372 ( 0.000 -4.616 -2.867) 5.434 1.753 ( -0.000 4.170 3.265) 5.297 2.329 ( -0.000 -0.595 -0.832) 1.023 2.602 ( -0.000 1.630 -2.100) 2.659 2.785 ( -0.000 -3.129 -5.686) 6.490 3.185 ( -0.000 5.577 5.504) 7.836 3.669 ( -0.000 3.192 3.060) 4.422 4.188 ( -0.000 7.280 1.575) 7.448 10.059 ( 0.000 -1.505 -0.991) 1.802 10.275 ( 0.000 -3.155 -0.183) 3.160 11.779 ( -0.000 2.695 -0.076) 2.696 22.799 ( 0.000 -2.334 6.573) 6.975 22.968 ( -0.000 -3.085 -4.305) 5.296 23.648 ( 0.000 -0.420 0.926) 1.017======================= Grid point 206 (82/146) =======================q-point: (-0.27 -0.36 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.147 ( 7.273 -9.086 -2.975) 12.013 1.303 ( 2.536 -5.564 -4.926) 7.852 1.821 ( -0.571 4.109 3.448) 5.394 2.281 ( -5.076 0.184 -0.658) 5.121 2.570 ( -2.011 -1.152 -3.093) 3.865 2.697 ( 1.194 -2.375 -5.243) 5.879 3.326 ( 3.401 5.886 5.881) 8.990 3.767 ( 4.193 3.865 4.107) 7.028 4.269 ( -0.070 7.210 2.156) 7.525 10.030 ( -0.463 -1.702 -1.237) 2.155 10.244 ( 0.167 -4.151 -0.032) 4.155 11.801 ( -0.271 3.385 -0.433) 3.424 22.791 ( -6.247 -4.573 2.416) 8.110 22.937 ( 3.446 -1.657 0.075) 3.825 23.677 ( 2.718 -0.341 1.704) 3.226======================= Grid point 207 (83/146) =======================q-point: (-0.18 -0.36 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.182 ( 12.132 -7.215 -3.939) 14.655 1.253 ( 5.927 -5.958 -5.963) 10.304 1.873 ( 0.528 0.817 2.161) 2.370 2.190 ( -6.929 1.695 -0.933) 7.194 2.455 ( -3.291 -4.931 -4.516) 7.452 2.680 ( 1.258 0.992 -1.168) 1.983 3.476 ( 2.988 4.812 4.257) 7.085 3.941 ( 7.632 5.538 4.641) 10.510 4.340 ( -0.828 6.052 1.498) 6.290 9.995 ( -0.425 -1.641 -1.222) 2.090 10.216 ( 0.362 -4.345 0.562) 4.396 11.813 ( -0.725 3.333 -1.100) 3.584 22.646 ( -7.079 -6.435 -1.340) 9.660 22.998 ( 1.848 -0.385 4.204) 4.609 23.757 ( 4.661 0.611 2.654) 5.399======================= Grid point 217 (84/146) =======================q-point: (-0.27 -0.27 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.965 ( 0.000 -12.133 -3.714) 12.689 1.162 ( 0.000 -7.077 -7.364) 10.214 1.870 ( 0.000 -0.397 1.116) 1.185 2.315 ( 0.000 -0.419 -0.296) 0.513 2.563 ( -0.000 0.680 -2.876) 2.956 2.586 ( -0.000 -1.246 -5.759) 5.892 3.419 ( 0.000 5.543 6.282) 8.378 3.821 ( 0.000 3.749 5.445) 6.611 4.353 ( -0.000 6.580 2.329) 6.980 10.003 ( 0.000 -1.875 -1.462) 2.378 10.207 ( 0.000 -4.819 0.424) 4.837 11.826 ( -0.000 4.315 -1.255) 4.493 22.797 ( -0.000 -3.813 -5.677) 6.839 22.938 ( 0.000 -2.720 9.539) 9.919 23.673 ( 0.000 -1.350 2.889) 3.188======================= Grid point 218 (85/146) =======================q-point: (-0.18 -0.27 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.897 ( 10.508 -11.300 -3.826) 15.899 1.040 ( 4.328 -8.149 -8.313) 12.420 1.827 ( 1.032 -8.972 -3.132) 9.559 2.266 ( -4.399 0.556 -2.261) 4.977 2.457 ( -5.640 0.343 -2.083) 6.022 2.640 ( 5.261 3.677 -0.884) 6.479 3.534 ( 1.295 4.192 4.777) 6.487 3.952 ( 4.724 4.576 5.959) 8.875 4.418 ( -1.020 5.079 1.657) 5.439 9.970 ( -0.152 -1.775 -1.422) 2.279 10.181 ( 0.576 -4.826 1.429) 5.066 11.837 ( -0.759 4.549 -2.495) 5.243 22.661 ( -5.285 -4.835 -4.243) 8.325 23.038 ( 1.381 -2.055 8.780) 9.123 23.732 ( 3.893 -1.333 4.915) 6.410======================= Grid point 229 (86/146) =======================q-point: (-0.18 -0.18 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.661 ( 0.000 -14.925 -2.808) 15.187 0.834 ( 0.000 -10.009 -9.002) 13.461 1.644 ( 0.000 -17.566 -7.809) 19.223 2.272 ( -0.000 1.416 -3.599) 3.868 2.511 ( -0.000 0.721 -2.629) 2.726 2.631 ( -0.000 7.396 3.370) 8.128 3.605 ( 0.000 2.909 3.981) 4.930 4.020 ( 0.000 3.807 6.336) 7.392 4.480 ( -0.000 3.601 1.533) 3.914 9.941 ( 0.000 -1.651 -1.306) 2.105 10.159 ( 0.000 -4.896 2.827) 5.654 11.847 ( -0.000 5.393 -4.540) 7.050 22.611 ( -0.000 -3.565 -5.319) 6.403 23.115 ( 0.000 -3.113 10.148) 10.615 23.755 ( 0.000 -3.293 8.829) 9.424======================= Grid point 266 (87/146) =======================q-point: ( 0.18 0.18 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 146Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.956 ( 0.000 -0.000 12.895) 12.895 0.956 ( 0.000 -0.000 12.895) 12.895 1.485 ( 0.000 -0.000 14.796) 14.796 2.492 ( -0.000 -0.000 -0.087) 0.087 2.492 ( 0.000 -0.000 -0.087) 0.087 2.746 ( -0.000 0.000 -1.396) 1.396 3.470 ( -0.000 0.000 -6.524) 6.524 4.034 ( -0.000 0.000 -6.787) 6.787 4.034 ( -0.000 0.000 -6.787) 6.787 9.967 ( 0.000 -0.000 2.271) 2.271 9.967 ( 0.000 -0.000 2.271) 2.271 12.198 ( -0.000 0.000 -5.496) 5.496 22.594 ( 0.000 -0.000 5.248) 5.248 22.594 ( 0.000 -0.000 5.248) 5.248 23.516 ( 0.000 -0.000 0.488) 0.488======================= Grid point 267 (88/146) =======================q-point: ( 0.27 0.18 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.011 ( -2.026 -1.170 11.716) 11.948 1.215 ( 6.789 3.920 11.143) 13.624 1.667 ( 3.988 2.302 9.675) 10.715 2.427 ( -3.846 -2.221 -0.668) 4.491 2.513 ( -1.131 -0.653 1.719) 2.159 2.729 ( -0.900 -0.519 -0.445) 1.130 3.403 ( 1.004 0.580 -6.966) 7.062 3.919 ( 1.447 0.835 -8.623) 8.783 4.050 ( 5.124 2.958 -7.449) 9.513 9.994 ( 0.107 0.062 2.361) 2.365 10.005 ( 1.339 0.773 2.110) 2.615 12.101 ( -3.394 -1.960 -4.776) 6.179 22.580 ( -3.945 -2.277 5.202) 6.914 22.764 ( 6.860 3.961 4.470) 9.096 23.544 ( 2.541 1.467 0.259) 2.945======================= Grid point 268 (89/146) =======================q-point: ( 0.36 0.18 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.132 ( 2.518 1.454 8.622) 9.099 1.451 ( 6.132 3.541 9.142) 11.563 1.822 ( 4.087 2.360 3.541) 5.900 2.333 ( -4.888 -2.822 -1.212) 5.773 2.501 ( -3.507 -2.025 4.384) 5.968 2.693 ( -2.095 -1.210 -0.894) 2.579 3.361 ( 2.594 1.498 -6.553) 7.205 3.889 ( 5.412 3.125 -8.915) 10.887 4.061 ( 5.161 2.979 -8.066) 10.028 10.020 ( -0.109 -0.063 2.224) 2.227 10.059 ( 1.958 1.131 1.862) 2.929 11.986 ( -3.699 -2.135 -3.499) 5.521 22.563 ( -3.938 -2.274 5.275) 6.964 22.920 ( 4.853 2.802 3.511) 6.613 23.612 ( 4.515 2.607 -0.482) 5.236======================= Grid point 269 (90/146) =======================q-point: ( 0.45 0.18 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.279 ( 4.472 2.582 5.048) 7.221 1.633 ( 3.403 1.964 6.311) 7.434 1.888 ( 1.566 0.904 -1.145) 2.140 2.227 ( -4.448 -2.568 -1.045) 5.241 2.477 ( -4.512 -2.605 4.659) 6.989 2.638 ( -2.421 -1.398 -0.933) 2.948 3.358 ( 4.161 2.402 -5.413) 7.238 3.919 ( 7.156 4.132 -7.307) 11.031 4.066 ( 4.998 2.886 -8.417) 10.206 10.036 ( -0.645 -0.372 1.859) 2.002 10.118 ( 2.114 1.220 1.766) 3.012 11.890 ( -2.871 -1.658 -2.493) 4.148 22.551 ( -3.542 -2.045 5.565) 6.906 23.030 ( 3.078 1.777 3.309) 4.856 23.693 ( 4.989 2.880 -1.216) 5.887======================= Grid point 270 (91/146) =======================q-point: (-0.45 0.18 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.379 ( 1.467 0.847 0.923) 1.929 1.677 ( -4.094 -2.364 1.083) 4.850 1.883 ( 1.030 0.595 -2.041) 2.362 2.182 ( 0.152 0.088 1.837) 1.845 2.426 ( -5.929 -3.423 3.590) 7.731 2.587 ( -1.554 -0.897 -1.435) 2.297 3.395 ( 5.266 3.041 -4.200) 7.390 3.994 ( 7.873 4.545 -4.832) 10.295 4.064 ( 4.678 2.701 -8.416) 10.000 10.035 ( -1.330 -0.768 1.389) 2.071 10.176 ( 1.863 1.076 1.816) 2.815 11.822 ( -1.952 -1.127 -1.781) 2.873 22.554 ( -2.941 -1.698 5.939) 6.842 23.114 ( 2.331 1.346 2.720) 3.827 23.770 ( 4.786 2.763 -1.664) 5.772======================= Grid point 271 (92/146) =======================q-point: (-0.36 0.18 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.328 ( -5.749 -3.319 -2.234) 7.005 1.517 ( -10.623 -6.133 -2.831) 12.589 1.917 ( 4.201 2.425 -0.992) 4.951 2.257 ( 3.235 1.868 4.046) 5.507 2.330 ( -8.923 -5.152 4.357) 11.187 2.548 ( 0.349 0.202 -3.351) 3.375 3.458 ( 5.691 3.286 -3.402) 7.400 4.056 ( 4.230 2.442 -8.103) 9.461 4.106 ( 8.234 4.754 -2.409) 9.808 10.018 ( -1.896 -1.095 1.005) 2.409 10.226 ( 1.210 0.699 1.745) 2.236 11.775 ( -1.263 -0.729 -1.175) 1.873 22.570 ( -2.513 -1.451 6.125) 6.777 23.177 ( 1.950 1.126 1.266) 2.584 23.835 ( 4.499 2.597 -2.474) 5.754======================= Grid point 272 (93/146) =======================q-point: (-0.27 0.18 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.151 ( -9.817 -5.668 -1.420) 11.424 1.245 ( -13.805 -7.970 -3.757) 16.377 1.970 ( 0.472 0.273 -1.323) 1.431 2.209 ( -8.216 -4.743 6.182) 11.323 2.365 ( 2.965 1.712 4.137) 5.370 2.534 ( 2.704 1.561 -4.168) 5.208 3.528 ( 5.314 3.068 -3.122) 6.884 4.044 ( 3.736 2.157 -7.570) 8.712 4.246 ( 8.108 4.681 -0.620) 9.383 9.989 ( -2.114 -1.221 0.859) 2.588 10.254 ( 0.050 0.029 0.954) 0.956 11.749 ( -0.581 -0.335 -0.149) 0.687 22.591 ( -2.489 -1.437 5.974) 6.629 23.212 ( 1.538 0.888 -1.007) 2.041 23.878 ( 3.809 2.199 -4.555) 6.331======================= Grid point 273 (94/146) =======================q-point: (-0.18 0.18 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.934 ( -15.032 -8.679 -2.345) 17.516 0.958 ( -10.717 -6.188 2.680) 12.662 1.851 ( -11.934 -6.890 2.501) 14.006 2.209 ( 0.020 0.011 5.078) 5.078 2.453 ( 1.834 1.059 3.530) 4.116 2.562 ( 5.074 2.930 -4.048) 7.122 3.582 ( 4.151 2.396 -3.357) 5.852 4.031 ( 3.363 1.942 -6.910) 7.926 4.387 ( 6.852 3.956 -0.022) 7.912 9.961 ( -1.918 -1.107 0.988) 2.425 10.239 ( -1.844 -1.064 -1.016) 2.359 11.760 ( 0.975 0.563 2.014) 2.307 22.606 ( -2.771 -1.600 5.616) 6.463 23.206 ( 0.632 0.365 -4.446) 4.505 23.864 ( 1.601 0.924 -7.911) 8.124======================= Grid point 278 (95/146) =======================q-point: ( 0.27 0.27 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.135 ( 0.000 -4.540 11.576) 12.434 1.305 ( 0.000 2.959 10.176) 10.597 1.761 ( 0.000 4.792 5.488) 7.286 2.424 ( 0.000 -3.795 -0.275) 3.805 2.537 ( -0.000 2.680 -0.327) 2.700 2.744 ( 0.000 -1.949 3.186) 3.735 3.317 ( -0.000 0.229 -7.468) 7.471 3.772 ( -0.000 -4.664 -8.455) 9.657 3.994 ( -0.000 9.515 -9.009) 13.104 10.019 ( 0.000 0.162 2.272) 2.278 10.033 ( 0.000 1.724 2.311) 2.883 12.046 ( -0.000 -3.042 -5.059) 5.903 22.668 ( 0.000 -1.574 4.598) 4.860 22.796 ( 0.000 4.374 6.072) 7.483 23.542 ( -0.000 1.496 0.452) 1.563======================= Grid point 279 (96/146) =======================q-point: ( 0.36 0.27 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.217 ( -0.205 -1.879 9.371) 9.559 1.468 ( 5.976 -0.459 8.467) 10.373 1.841 ( 0.786 2.979 1.350) 3.364 2.364 ( -3.762 -2.388 -0.691) 4.509 2.551 ( -0.321 1.504 0.033) 1.538 2.745 ( -3.908 -1.438 3.826) 5.655 3.254 ( 2.581 0.235 -7.108) 7.566 3.696 ( 6.159 -2.215 -7.997) 10.334 3.977 ( 1.395 8.730 -9.435) 12.930 10.045 ( -0.020 0.044 2.100) 2.101 10.079 ( 0.578 2.367 2.160) 3.256 11.957 ( -1.446 -2.896 -4.145) 5.259 22.670 ( -3.991 -1.646 5.014) 6.617 22.927 ( 3.651 3.087 4.873) 6.827 23.577 ( 2.491 1.853 0.141) 3.108======================= Grid point 280 (97/146) =======================q-point: ( 0.45 0.27 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.310 ( 1.778 0.401 6.043) 6.312 1.632 ( 6.479 -2.234 6.273) 9.291 1.851 ( 0.145 -1.743 -1.515) 2.314 2.276 ( -5.407 -0.480 -0.790) 5.485 2.545 ( -1.919 0.428 0.122) 1.970 2.700 ( -5.885 -0.279 2.486) 6.395 3.241 ( 5.194 0.831 -5.862) 7.876 3.724 ( 9.821 0.022 -6.351) 11.696 3.967 ( 2.219 7.598 -9.039) 12.015 10.062 ( -0.529 -0.284 1.765) 1.864 10.134 ( 0.952 2.622 2.032) 3.451 11.874 ( -1.550 -2.213 -3.037) 4.065 22.656 ( -3.964 -1.845 5.572) 7.083 23.040 ( 2.874 1.906 3.526) 4.932 23.638 ( 3.976 1.893 -0.467) 4.429======================= Grid point 281 (98/146) =======================q-point: (-0.45 0.27 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.387 ( 0.802 0.254 2.468) 2.607 1.705 ( -1.511 -4.296 1.376) 4.757 1.821 ( 3.443 -2.912 -1.119) 4.646 2.208 ( -2.688 -0.408 0.768) 2.825 2.511 ( -3.625 0.095 0.627) 3.680 2.637 ( -5.802 0.982 0.646) 5.920 3.279 ( 6.688 1.749 -4.627) 8.319 3.817 ( 10.775 1.176 -4.994) 11.934 3.968 ( 2.804 6.925 -7.598) 10.656 10.063 ( -1.225 -0.741 1.339) 1.961 10.191 ( 1.027 2.404 1.997) 3.290 11.812 ( -1.187 -1.464 -2.084) 2.809 22.653 ( -3.281 -1.947 6.027) 7.134 23.118 ( 2.175 1.335 1.919) 3.193 23.704 ( 4.455 1.600 -1.140) 4.869======================= Grid point 282 (99/146) =======================q-point: (-0.36 0.27 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.362 ( -4.771 -3.110 0.033) 5.695 1.581 ( -7.922 -5.486 -1.869) 9.816 1.863 ( 3.992 1.844 -1.486) 4.641 2.225 ( 4.103 -3.662 2.663) 6.110 2.456 ( -6.259 -1.641 2.773) 7.040 2.575 ( -4.772 3.536 -0.779) 5.990 3.349 ( 7.096 2.698 -3.939) 8.553 3.907 ( 7.648 2.490 -6.776) 10.517 4.015 ( 6.093 5.939 -3.127) 9.065 10.046 ( -1.804 -1.167 1.009) 2.374 10.242 ( 0.654 1.683 1.809) 2.556 11.770 ( -0.774 -0.795 -1.242) 1.665 22.663 ( -2.655 -2.182 6.192) 7.081 23.165 ( 1.739 1.007 -0.280) 2.029 23.761 ( 4.262 1.377 -2.165) 4.974======================= Grid point 283 (100/146) =======================q-point: (-0.27 0.27 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.228 ( -8.737 -5.602 0.986) 10.426 1.371 ( -13.127 -2.829 -2.062) 13.586 1.919 ( 4.085 2.453 -2.907) 5.582 2.281 ( 4.632 -6.609 0.580) 8.092 2.383 ( -6.350 -2.690 6.765) 9.661 2.555 ( -2.814 5.758 -0.186) 6.412 3.430 ( 6.512 3.424 -3.765) 8.264 3.933 ( 4.098 4.185 -7.166) 9.255 4.152 ( 8.907 4.537 -0.553) 10.011 10.018 ( -2.047 -1.384 0.917) 2.636 10.271 ( -0.423 0.493 1.027) 1.215 11.751 ( -0.139 -0.127 -0.187) 0.265 22.676 ( -2.327 -2.860 5.948) 6.998 23.175 ( 1.320 0.490 -3.099) 3.403 23.794 ( 3.167 1.544 -3.737) 5.136======================= Grid point 284 (101/146) =======================q-point: (-0.18 0.27 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.065 ( -11.724 -3.947 2.616) 12.644 1.150 ( -14.091 -0.341 1.573) 14.182 1.920 ( -1.801 -0.647 -2.200) 2.915 2.254 ( -0.334 -5.539 2.770) 6.202 2.414 ( 2.294 -3.170 4.430) 5.910 2.580 ( -1.157 6.033 1.040) 6.230 3.498 ( 5.001 3.640 -4.100) 7.421 3.943 ( 2.668 5.143 -6.390) 8.626 4.307 ( 8.270 3.613 -0.207) 9.027 9.990 ( -1.897 -1.315 1.085) 2.551 10.254 ( -2.355 -0.925 -0.435) 2.567 11.767 ( 1.396 0.705 1.329) 2.052 22.678 ( -2.111 -4.289 5.342) 7.169 23.137 ( 0.400 -0.204 -6.411) 6.427 23.787 ( 0.593 2.125 -5.188) 5.638======================= Grid point 290 (102/146) =======================q-point: ( 0.36 0.36 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.300 ( 0.000 -3.692 8.963) 9.693 1.494 ( 0.000 -2.049 6.520) 6.835 1.857 ( -0.000 0.114 -0.359) 0.377 2.375 ( 0.000 -0.983 -0.138) 0.993 2.556 ( -0.000 2.383 -1.803) 2.989 2.821 ( 0.000 -0.659 4.676) 4.722 3.150 ( -0.000 -0.855 -6.935) 6.987 3.554 ( -0.000 -0.193 -6.791) 6.794 3.936 ( -0.000 8.802 -9.352) 12.843 10.068 ( 0.000 0.137 1.812) 1.817 10.122 ( -0.000 3.056 2.138) 3.729 11.898 ( -0.000 -2.800 -3.732) 4.666 22.732 ( 0.000 -2.707 4.312) 5.091 22.982 ( 0.000 2.926 4.877) 5.687 23.577 ( -0.000 1.639 0.334) 1.673======================= Grid point 291 (103/146) =======================q-point: ( 0.45 0.36 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.360 ( 0.244 -2.396 6.597) 7.023 1.576 ( 5.424 -4.014 4.940) 8.363 1.825 ( -1.287 -3.767 -1.225) 4.165 2.341 ( -4.109 0.697 -0.353) 4.182 2.554 ( 0.157 2.108 -2.092) 2.974 2.815 ( -5.612 -0.103 2.418) 6.112 3.108 ( 4.615 -0.271 -5.323) 7.050 3.546 ( 6.568 1.812 -4.953) 8.423 3.915 ( 0.926 8.284 -8.168) 11.670 10.085 ( -0.327 -0.133 1.450) 1.492 10.173 ( 0.264 3.334 1.974) 3.884 11.836 ( -0.486 -2.189 -2.861) 3.635 22.739 ( -2.153 -2.993 4.752) 6.015 23.061 ( 1.538 1.652 3.229) 3.940 23.607 ( 1.973 1.472 0.111) 2.464======================= Grid point 292 (104/146) =======================q-point: (-0.45 0.36 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.411 ( 0.354 -0.984 3.644) 3.791 1.660 ( 4.248 -5.712 1.318) 7.240 1.754 ( -0.096 -4.874 0.490) 4.900 2.269 ( -5.539 0.220 -0.618) 5.577 2.547 ( -0.919 2.244 -1.408) 2.804 2.745 ( -6.305 0.817 0.873) 6.417 3.146 ( 6.784 1.222 -3.820) 7.881 3.635 ( 9.426 2.627 -3.852) 10.516 3.919 ( 1.795 7.805 -6.168) 10.109 10.086 ( -0.971 -0.634 1.044) 1.560 10.226 ( 0.428 2.990 1.817) 3.525 11.788 ( -0.456 -1.392 -1.948) 2.437 22.737 ( -2.363 -3.077 5.361) 6.617 23.117 ( 1.594 0.739 0.982) 2.013 23.653 ( 3.014 1.122 -0.358) 3.235======================= Grid point 293 (105/146) =======================q-point: (-0.36 0.36 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.413 ( -3.489 -1.951 1.866) 4.411 1.595 ( -2.787 -5.073 -1.539) 5.989 1.798 ( 4.889 -1.496 0.746) 5.167 2.191 ( -2.386 -3.105 -0.217) 3.922 2.534 ( -2.414 1.634 0.336) 2.934 2.682 ( -5.640 2.176 1.114) 6.147 3.227 ( 7.495 2.870 -3.112) 8.608 3.749 ( 8.851 3.583 -4.329) 10.485 3.964 ( 3.688 7.059 -3.220) 8.591 10.071 ( -1.556 -1.135 0.740) 2.064 10.271 ( 0.262 1.956 1.547) 2.508 11.758 ( -0.257 -0.579 -1.118) 1.285 22.740 ( -2.187 -3.407 5.659) 6.958 23.137 ( 1.315 0.129 -1.735) 2.181 23.699 ( 3.222 1.060 -0.999) 3.536======================= Grid point 294 (106/146) =======================q-point: (-0.27 0.36 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.332 ( -7.539 -2.592 2.574) 8.377 1.489 ( -7.144 -1.375 -0.912) 7.332 1.848 ( 3.689 1.887 -2.748) 4.972 2.159 ( 3.375 -6.697 0.128) 7.500 2.509 ( -4.332 -0.881 3.338) 5.539 2.652 ( -3.931 3.359 1.566) 5.402 3.328 ( 6.897 4.492 -2.840) 8.707 3.836 ( 5.646 5.557 -5.124) 9.435 4.072 ( 6.925 5.595 -0.545) 8.919 10.043 ( -1.801 -1.435 0.676) 2.400 10.293 ( -0.576 0.428 0.915) 1.163 11.748 ( 0.192 0.181 -0.273) 0.380 22.740 ( -2.223 -4.452 5.337) 7.297 23.116 ( 0.879 -0.440 -4.551) 4.657 23.737 ( 2.558 1.820 -1.715) 3.577======================= Grid point 295 (107/146) =======================q-point: (-0.18 0.36 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.243 ( -8.949 0.907 4.430) 10.026 1.354 ( -11.219 1.240 0.998) 11.331 1.874 ( 2.889 2.068 -4.096) 5.423 2.165 ( 4.855 -6.866 0.130) 8.410 2.481 ( -3.972 -3.156 5.282) 7.323 2.656 ( -1.843 2.693 1.811) 3.732 3.421 ( 5.021 5.303 -3.283) 8.007 3.895 ( 2.993 7.616 -4.748) 9.461 4.220 ( 7.951 4.173 -0.057) 8.980 10.015 ( -1.645 -1.438 0.866) 2.350 10.276 ( -2.204 -1.089 -0.030) 2.459 11.764 ( 1.313 0.797 0.624) 1.658 22.715 ( -2.347 -6.715 3.890) 8.107 23.060 ( 0.156 -0.190 -5.958) 5.963 23.760 ( 0.816 3.203 -2.357) 4.059======================= Grid point 302 (108/146) =======================q-point: ( 0.45 0.45 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.402 ( 0.000 -4.614 6.353) 7.852 1.548 ( 0.000 -4.055 3.328) 5.246 1.788 ( 0.000 -5.050 -0.750) 5.105 2.378 ( -0.000 0.869 -0.325) 0.927 2.540 ( -0.000 2.760 -3.002) 4.078 2.883 ( 0.000 -0.056 0.967) 0.968 3.011 ( -0.000 0.080 -4.124) 4.124 3.477 ( -0.000 3.797 -3.165) 4.943 3.895 ( -0.000 8.425 -6.545) 10.669 10.100 ( 0.000 -0.219 1.056) 1.079 10.220 ( -0.000 3.379 1.675) 3.771 11.795 ( -0.000 -1.695 -2.223) 2.796 22.776 ( 0.000 -3.649 4.565) 5.845 23.090 ( 0.000 0.565 1.980) 2.059 23.608 ( -0.000 1.297 0.298) 1.331======================= Grid point 303 (109/146) =======================q-point: (-0.45 0.45 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.431 ( 0.689 -3.745 4.302) 5.745 1.568 ( 3.278 -5.601 1.727) 6.716 1.733 ( -1.034 -4.779 0.604) 4.927 2.339 ( -4.834 0.316 -1.196) 4.989 2.544 ( 1.141 2.986 -2.347) 3.965 2.836 ( -5.014 0.583 -0.344) 5.060 3.035 ( 5.561 1.694 -2.182) 6.209 3.525 ( 5.235 4.294 -1.818) 7.010 3.907 ( 0.817 8.395 -4.668) 9.640 10.102 ( -0.597 -0.631 0.631) 1.074 10.263 ( 0.174 2.759 1.314) 3.061 11.763 ( -0.071 -0.928 -1.455) 1.727 22.790 ( -1.078 -3.696 5.046) 6.347 23.106 ( 0.692 -0.527 -0.119) 0.878 23.631 ( 1.356 1.034 0.196) 1.716======================= Grid point 304 (110/146) =======================q-point: (-0.36 0.45 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.451 ( -0.061 -1.833 2.172) 2.843 1.553 ( 0.267 -5.441 -0.623) 5.483 1.730 ( 3.256 -3.886 2.423) 5.619 2.233 ( -6.729 -1.062 -1.854) 7.060 2.560 ( 0.386 2.410 -1.025) 2.647 2.776 ( -4.259 1.199 0.173) 4.428 3.127 ( 6.779 3.712 -1.090) 7.805 3.634 ( 7.121 4.592 -1.561) 8.616 3.954 ( 2.010 8.178 -2.581) 8.808 10.087 ( -1.188 -1.139 0.294) 1.672 10.296 ( 0.178 1.482 0.946) 1.767 11.746 ( 0.019 -0.087 -0.771) 0.776 22.798 ( -1.733 -3.908 5.482) 6.952 23.094 ( 0.649 -1.214 -2.683) 3.015 23.666 ( 2.145 1.093 0.034) 2.407======================= Grid point 305 (111/146) =======================q-point: (-0.27 0.45 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.436 ( -3.988 -0.507 2.319) 4.641 1.510 ( 0.047 -2.376 -1.251) 2.685 1.784 ( 4.110 -1.444 0.511) 4.386 2.114 ( -4.179 -3.310 -1.253) 5.476 2.564 ( -1.170 0.354 0.470) 1.309 2.735 ( -3.182 0.625 0.541) 3.287 3.255 ( 6.514 5.763 -0.483) 8.711 3.756 ( 6.530 6.029 -1.790) 9.066 4.042 ( 3.889 7.353 -0.631) 8.342 10.059 ( -1.429 -1.500 0.182) 2.080 10.310 ( -0.331 -0.151 0.505) 0.622 11.745 ( 0.262 0.626 -0.230) 0.716 22.790 ( -2.743 -5.221 4.747) 7.571 23.050 ( 0.421 -1.141 -4.320) 4.488 23.709 ( 2.322 1.976 -0.170) 3.054======================= Grid point 306 (112/146) =======================q-point: (-0.18 0.45 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.408 ( -5.051 2.359 3.667) 6.673 1.472 ( -2.967 0.097 -0.683) 3.046 1.817 ( 1.515 2.776 -2.725) 4.174 2.055 ( 2.269 -6.077 0.462) 6.504 2.543 ( -2.261 -2.308 1.590) 3.601 2.707 ( -1.837 -0.940 0.974) 2.281 3.377 ( 4.413 6.513 -1.231) 7.963 3.874 ( 4.267 8.737 -1.836) 9.895 4.162 ( 5.522 5.584 0.049) 7.854 10.030 ( -1.222 -1.589 0.334) 2.032 10.293 ( -1.511 -1.552 0.040) 2.167 11.759 ( 0.912 1.004 0.166) 1.367 22.727 ( -3.628 -7.713 1.483) 8.652 23.009 ( 0.154 0.236 -2.462) 2.478 23.755 ( 1.519 3.367 -0.633) 3.748======================= Grid point 314 (113/146) =======================q-point: (-0.45 -0.45 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.426 ( 0.000 -6.903 4.121) 8.040 1.522 ( 0.000 -4.471 0.883) 4.558 1.715 ( 0.000 -3.424 0.954) 3.555 2.365 ( -0.000 -0.388 -1.081) 1.149 2.530 ( -0.000 3.785 -2.696) 4.647 2.867 ( -0.000 -0.099 -2.174) 2.176 2.996 ( -0.000 3.531 0.348) 3.548 3.519 ( -0.000 4.931 0.149) 4.933 3.929 ( -0.000 8.865 -3.124) 9.399 10.105 ( 0.000 -0.925 0.178) 0.942 10.292 ( -0.000 1.872 0.700) 1.999 11.746 ( -0.000 -0.198 -0.843) 0.866 22.825 ( 0.000 -3.515 5.455) 6.489 23.084 ( 0.000 -1.740 -1.591) 2.357 23.633 ( -0.000 0.841 0.428) 0.944======================= Grid point 315 (114/146) =======================q-point: (-0.36 -0.45 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.419 ( 2.083 -6.642 1.824) 7.196 1.499 ( 1.236 -4.966 0.026) 5.118 1.709 ( 0.156 -1.619 2.106) 2.661 2.302 ( -5.958 -0.533 -1.363) 6.136 2.549 ( 1.743 3.058 -1.967) 4.032 2.814 ( -2.143 -0.463 -2.732) 3.503 3.084 ( 4.476 5.225 2.044) 7.177 3.595 ( 3.577 5.001 1.160) 6.257 3.983 ( 0.792 9.257 -1.480) 9.408 10.090 ( -0.646 -1.375 -0.211) 1.533 10.309 ( 0.173 0.506 0.216) 0.577 11.741 ( 0.047 0.580 -0.368) 0.689 22.853 ( -1.371 -3.368 5.985) 7.003 23.040 ( 0.200 -2.358 -3.341) 4.094 23.654 ( 1.221 0.834 0.628) 1.606======================= Grid point 316 (115/146) =======================q-point: (-0.27 -0.45 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.413 ( 3.558 -4.881 -1.548) 6.235 1.478 ( 1.262 -4.364 0.078) 4.544 1.746 ( 1.782 -0.030 3.119) 3.592 2.179 ( -8.087 -0.458 -1.358) 8.213 2.568 ( 0.588 0.691 -0.962) 1.323 2.750 ( -1.031 -1.533 -2.860) 3.405 3.233 ( 5.249 6.813 2.555) 8.972 3.719 ( 5.356 5.836 1.666) 8.094 4.067 ( 1.554 9.082 -0.204) 9.216 10.062 ( -0.966 -1.733 -0.410) 2.026 10.310 ( 0.066 -0.987 -0.029) 0.989 11.747 ( 0.134 1.149 -0.155) 1.167 22.839 ( -3.955 -5.145 3.008) 7.153 22.997 ( 0.780 -1.160 -1.663) 2.172 23.696 ( 2.192 1.597 0.819) 2.833======================= Grid point 326 (116/146) =======================q-point: (-0.36 -0.36 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.352 ( 0.000 -10.410 1.873) 10.577 1.432 ( 0.000 -5.752 -2.249) 6.176 1.737 ( 0.000 1.760 2.773) 3.284 2.340 ( 0.000 -1.037 0.272) 1.073 2.530 ( -0.000 3.561 -3.183) 4.776 2.766 ( -0.000 -2.494 -5.540) 6.076 3.142 ( -0.000 6.648 4.810) 8.206 3.635 ( -0.000 4.933 3.045) 5.797 4.048 ( -0.000 10.126 -0.218) 10.129 10.077 ( 0.000 -1.759 -0.639) 1.872 10.306 ( 0.000 -0.695 -0.297) 0.756 11.746 ( -0.000 1.224 -0.159) 1.234 22.915 ( 0.000 -2.237 7.068) 7.414 22.972 ( -0.000 -3.230 -4.535) 5.568 23.660 ( 0.000 0.511 1.208) 1.312======================= Grid point 327 (117/146) =======================q-point: (-0.27 -0.36 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.291 ( 2.421 -10.113 -0.820) 10.431 1.371 ( 3.508 -7.878 -2.560) 8.995 1.796 ( -0.126 3.758 3.868) 5.395 2.280 ( -7.050 -0.342 -0.015) 7.058 2.539 ( 1.668 1.025 -2.592) 3.248 2.677 ( 1.180 -3.238 -6.147) 7.047 3.278 ( 2.590 7.312 5.084) 9.275 3.738 ( 2.951 5.199 4.224) 7.320 4.136 ( 0.203 10.190 0.493) 10.204 10.049 ( -0.467 -2.067 -0.885) 2.296 10.293 ( 0.242 -1.807 -0.348) 1.856 11.755 ( -0.003 1.607 -0.277) 1.631 22.859 ( -3.645 -4.330 -3.651) 6.736 22.992 ( 1.029 -0.944 5.729) 5.897 23.693 ( 1.582 0.890 1.959) 2.670======================= Grid point 338 (118/146) =======================q-point: (-0.27 -0.27 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.172 ( 0.000 -14.490 0.581) 14.502 1.227 ( 0.000 -8.936 -4.916) 10.199 1.873 ( -0.000 3.517 3.808) 5.183 2.338 ( 0.000 -2.310 0.552) 2.375 2.500 ( -0.000 2.489 -3.809) 4.550 2.554 ( -0.000 -3.497 -6.827) 7.670 3.382 ( -0.000 7.053 5.622) 9.020 3.813 ( 0.000 4.724 5.787) 7.470 4.228 ( -0.000 10.159 0.764) 10.188 10.023 ( 0.000 -2.303 -1.120) 2.561 10.270 ( 0.000 -2.384 -0.179) 2.391 11.764 ( -0.000 1.814 -0.722) 1.952 22.794 ( -0.000 -3.681 -5.960) 7.005 23.061 ( 0.000 -0.497 7.687) 7.703 23.717 ( 0.000 0.559 3.692) 3.734======================= Grid point 399 (119/146) =======================q-point: ( 0.27 0.27 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 146Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.346 ( 0.000 -0.000 10.482) 10.482 1.346 ( 0.000 -0.000 10.482) 10.482 1.771 ( 0.000 -0.000 3.108) 3.108 2.479 ( 0.000 -0.000 -0.872) 0.872 2.479 ( 0.000 0.000 -0.872) 0.872 2.810 ( 0.000 -0.000 5.030) 5.030 3.227 ( -0.000 0.000 -7.813) 7.813 3.759 ( -0.000 0.000 -9.407) 9.407 3.759 ( -0.000 0.000 -9.407) 9.407 10.045 ( 0.000 -0.000 2.289) 2.289 10.045 ( 0.000 -0.000 2.289) 2.289 12.009 ( -0.000 0.000 -5.548) 5.548 22.788 ( 0.000 -0.000 6.130) 6.130 22.788 ( 0.000 -0.000 6.130) 6.130 23.535 ( 0.000 -0.000 0.609) 0.609======================= Grid point 400 (120/146) =======================q-point: ( 0.36 0.27 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.361 ( -4.430 -2.557 9.237) 10.559 1.548 ( 4.874 2.814 8.858) 10.495 1.814 ( 1.772 1.023 0.800) 2.197 2.395 ( -4.443 -2.565 -1.460) 5.334 2.519 ( 2.194 1.267 -1.398) 2.894 2.832 ( -4.155 -2.399 5.210) 7.083 3.159 ( 2.029 1.171 -7.384) 7.747 3.625 ( 1.782 1.029 -8.494) 8.740 3.753 ( 5.634 3.253 -9.856) 11.809 10.070 ( -0.016 -0.009 2.111) 2.111 10.078 ( 0.974 0.562 2.096) 2.378 11.936 ( -1.335 -0.771 -4.717) 4.962 22.775 ( -4.409 -2.545 6.223) 8.040 22.934 ( 4.145 2.393 5.168) 7.043 23.556 ( 1.697 0.980 0.440) 2.008======================= Grid point 401 (121/146) =======================q-point: ( 0.45 0.27 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.390 ( -2.004 -1.157 6.745) 7.131 1.714 ( 3.177 1.834 6.486) 7.452 1.841 ( 0.894 0.516 -0.736) 1.268 2.287 ( -4.727 -2.729 -1.618) 5.693 2.525 ( 0.524 0.303 -2.199) 2.280 2.774 ( -6.568 -3.792 3.689) 8.433 3.145 ( 4.414 2.549 -6.257) 8.070 3.635 ( 7.026 4.056 -5.772) 9.956 3.754 ( 5.963 3.443 -9.688) 11.886 10.088 ( -0.457 -0.264 1.749) 1.827 10.126 ( 1.707 0.985 2.016) 2.819 11.863 ( -1.528 -0.882 -3.492) 3.912 22.763 ( -4.188 -2.418 6.454) 8.065 23.048 ( 2.817 1.627 3.355) 4.673 23.605 ( 3.026 1.747 -0.017) 3.494======================= Grid point 402 (122/146) =======================q-point: (-0.45 0.27 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.425 ( -0.999 -0.577 3.822) 3.992 1.775 ( -2.726 -1.574 1.796) 3.625 1.831 ( -0.344 -0.198 -1.477) 1.529 2.221 ( -0.656 -0.379 1.104) 1.339 2.495 ( -0.626 -0.361 -2.590) 2.689 2.687 ( -6.275 -3.623 2.833) 7.780 3.180 ( 5.962 3.442 -5.346) 8.716 3.739 ( 8.946 5.165 -3.323) 10.851 3.763 ( 5.958 3.440 -8.951) 11.290 10.090 ( -1.106 -0.639 1.324) 1.840 10.184 ( 1.989 1.148 2.051) 3.079 11.804 ( -1.202 -0.694 -2.371) 2.747 22.761 ( -3.679 -2.124 6.702) 7.935 23.115 ( 1.771 1.023 1.128) 2.336 23.663 ( 3.442 1.987 -0.755) 4.045======================= Grid point 403 (123/146) =======================q-point: (-0.36 0.27 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.415 ( -3.746 -2.163 1.835) 4.698 1.652 ( -8.985 -5.188 -2.141) 10.594 1.818 ( 1.427 0.824 -1.908) 2.521 2.286 ( 3.353 1.936 3.988) 5.558 2.452 ( -0.827 -0.477 -2.776) 2.936 2.605 ( -6.122 -3.535 3.875) 8.061 3.244 ( 6.734 3.888 -4.992) 9.240 3.779 ( 5.570 3.216 -7.881) 10.172 3.888 ( 9.606 5.546 -1.699) 11.221 10.076 ( -1.714 -0.990 1.009) 2.222 10.242 ( 1.576 0.910 1.935) 2.656 11.765 ( -0.708 -0.409 -1.412) 1.631 22.771 ( -3.234 -1.867 6.722) 7.690 23.141 ( 1.171 0.676 -1.472) 1.999 23.711 ( 3.046 1.759 -1.895) 3.995======================= Grid point 404 (124/146) =======================q-point: (-0.27 0.27 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.331 ( -7.094 -4.096 2.517) 8.570 1.425 ( -11.785 -6.804 -2.547) 13.844 1.844 ( 3.899 2.251 -3.248) 5.551 2.396 ( -1.974 -1.140 -2.472) 3.363 2.401 ( 3.433 1.982 4.340) 5.878 2.555 ( -4.885 -2.821 6.152) 8.347 3.318 ( 6.822 3.939 -5.098) 9.383 3.797 ( 4.897 2.827 -6.740) 8.798 4.058 ( 9.733 5.619 -0.754) 11.264 10.051 ( -2.045 -1.181 0.936) 2.541 10.278 ( 0.195 0.113 1.293) 1.312 11.748 ( 0.084 0.049 -0.404) 0.415 22.785 ( -3.092 -1.785 6.413) 7.339 23.126 ( 0.604 0.349 -4.492) 4.546 23.732 ( 2.032 1.173 -3.146) 3.925======================= Grid point 411 (125/146) =======================q-point: ( 0.36 0.36 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.473 ( 0.000 -5.085 8.824) 10.184 1.596 ( 0.000 -0.623 7.139) 7.166 1.829 ( -0.000 2.939 0.483) 2.978 2.394 ( 0.000 -2.637 -1.688) 3.131 2.493 ( -0.000 2.378 -2.451) 3.415 2.906 ( 0.000 -2.738 5.018) 5.717 3.069 ( -0.000 0.972 -7.075) 7.142 3.490 ( -0.000 -2.145 -7.842) 8.130 3.676 ( -0.000 9.508 -9.361) 13.343 10.089 ( 0.000 -0.151 1.811) 1.818 10.106 ( 0.000 1.681 1.956) 2.579 11.886 ( -0.000 -1.234 -4.198) 4.376 22.848 ( 0.000 -4.245 5.734) 7.135 22.984 ( 0.000 3.469 4.926) 6.024 23.558 ( -0.000 1.149 0.479) 1.245======================= Grid point 412 (126/146) =======================q-point: ( 0.45 0.36 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.488 ( -3.518 -3.651 6.936) 8.592 1.697 ( 5.690 -3.786 4.986) 8.460 1.848 ( -0.735 0.614 0.387) 1.033 2.323 ( -4.443 -0.415 -1.797) 4.811 2.492 ( 1.150 1.771 -3.165) 3.805 2.876 ( -6.036 -3.525 2.701) 7.494 3.034 ( 3.692 1.713 -5.740) 7.037 3.467 ( 7.427 0.565 -5.306) 9.145 3.671 ( 1.588 9.892 -8.048) 12.851 10.106 ( -0.037 -0.405 1.467) 1.523 10.147 ( 0.524 2.406 1.778) 3.038 11.830 ( -0.528 -1.212 -3.179) 3.443 22.856 ( -2.458 -3.744 5.812) 7.337 23.067 ( 1.413 1.834 3.064) 3.840 23.585 ( 1.662 1.434 0.264) 2.211======================= Grid point 413 (127/146) =======================q-point: (-0.45 0.36 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.485 ( -2.453 -2.313 4.607) 5.709 1.763 ( 2.135 -5.285 0.726) 5.746 1.826 ( -1.023 -2.415 0.926) 2.781 2.254 ( -3.039 0.721 -0.230) 3.132 2.479 ( -0.204 2.449 -3.154) 3.998 2.781 ( -6.239 -2.897 2.008) 7.166 3.063 ( 5.652 2.883 -4.889) 8.010 3.552 ( 9.580 1.559 -4.401) 10.657 3.707 ( 3.138 9.690 -5.376) 11.517 10.110 ( -0.659 -0.765 1.058) 1.463 10.199 ( 1.146 2.570 1.726) 3.301 11.784 ( -0.547 -0.911 -2.138) 2.387 22.857 ( -2.613 -3.345 6.089) 7.422 23.113 ( 0.821 0.680 0.489) 1.173 23.628 ( 2.525 1.435 -0.259) 2.916======================= Grid point 414 (128/146) =======================q-point: (-0.36 0.36 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.472 ( -3.088 -2.208 2.832) 4.736 1.675 ( -4.385 -6.742 -2.037) 8.296 1.810 ( -1.354 0.032 -0.543) 1.459 2.253 ( 2.653 -3.219 1.565) 4.455 2.469 ( -1.170 4.612 -1.687) 5.048 2.709 ( -5.259 -1.816 3.150) 6.394 3.126 ( 6.500 3.995 -4.581) 8.899 3.638 ( 7.046 3.335 -5.339) 9.449 3.809 ( 6.625 7.849 -1.871) 10.440 10.098 ( -1.265 -1.137 0.752) 1.860 10.255 ( 1.188 2.049 1.594) 2.855 11.754 ( -0.320 -0.471 -1.243) 1.368 22.863 ( -2.406 -3.182 6.143) 7.324 23.113 ( 0.242 0.027 -2.363) 2.376 23.668 ( 2.373 1.289 -1.045) 2.896======================= Grid point 415 (129/146) =======================q-point: (-0.27 0.36 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.415 ( -5.733 -3.892 2.353) 7.318 1.514 ( -8.790 -3.406 -1.778) 9.593 1.789 ( 0.701 1.362 -2.611) 3.027 2.279 ( 4.586 -7.005 0.528) 8.389 2.491 ( -0.968 5.386 0.993) 5.561 2.675 ( -4.297 -1.090 5.062) 6.729 3.204 ( 6.274 5.159 -4.576) 9.323 3.694 ( 4.676 4.610 -4.967) 8.234 3.967 ( 8.773 6.319 -0.403) 10.819 10.075 ( -1.588 -1.397 0.690) 2.225 10.294 ( 0.239 0.864 1.102) 1.421 11.742 ( 0.234 0.097 -0.432) 0.500 22.869 ( -2.304 -3.515 5.718) 7.096 23.069 ( -0.298 -0.380 -5.142) 5.165 23.691 ( 1.443 1.398 -1.721) 2.646======================= Grid point 423 (130/146) =======================q-point: ( 0.45 0.45 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.563 ( 0.000 -5.562 7.070) 8.995 1.654 ( 0.000 -4.361 2.952) 5.266 1.852 ( 0.000 -2.634 0.422) 2.668 2.346 ( -0.000 1.413 -1.557) 2.103 2.458 ( -0.000 2.515 -3.794) 4.552 2.924 ( 0.000 -3.508 1.192) 3.705 2.951 ( -0.000 1.249 -4.700) 4.863 3.378 ( -0.000 3.529 -3.358) 4.871 3.665 ( -0.000 10.491 -6.245) 12.209 10.117 ( 0.000 -0.381 1.115) 1.178 10.184 ( -0.000 3.046 1.409) 3.356 11.792 ( -0.000 -1.177 -2.398) 2.671 22.899 ( 0.000 -4.346 5.234) 6.803 23.099 ( 0.000 0.928 1.878) 2.095 23.589 ( -0.000 1.445 0.332) 1.483======================= Grid point 424 (131/146) =======================q-point: (-0.45 0.45 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.551 ( -3.241 -4.498 4.716) 7.278 1.684 ( 3.655 -6.076 1.586) 7.266 1.820 ( -0.533 -4.368 0.800) 4.473 2.307 ( -4.217 1.508 -1.382) 4.687 2.459 ( 1.775 3.481 -3.132) 5.008 2.849 ( -4.606 -2.358 0.211) 5.179 2.970 ( 4.245 2.421 -3.074) 5.774 3.431 ( 5.545 4.454 -1.795) 7.336 3.702 ( 1.549 10.167 -4.266) 11.134 10.121 ( -0.364 -0.725 0.714) 1.081 10.227 ( 0.563 3.166 1.090) 3.396 11.761 ( -0.151 -0.864 -1.514) 1.750 22.914 ( -1.021 -4.049 5.322) 6.764 23.111 ( -0.051 -0.352 -0.372) 0.515 23.613 ( 1.201 1.385 0.161) 1.841======================= Grid point 425 (132/146) =======================q-point: (-0.36 0.45 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.520 ( -2.364 -3.289 2.454) 4.736 1.645 ( -1.708 -6.489 -0.761) 6.753 1.810 ( 0.827 -2.852 1.217) 3.209 2.237 ( -3.235 -1.658 -0.904) 3.746 2.490 ( 1.420 4.409 -1.276) 4.805 2.783 ( -3.549 -1.346 1.178) 3.974 3.037 ( 5.288 4.684 -2.384) 7.456 3.537 ( 6.013 4.962 -1.709) 7.981 3.783 ( 3.809 9.099 -1.963) 10.058 10.110 ( -0.878 -1.181 0.372) 1.518 10.273 ( 0.924 2.504 0.815) 2.791 11.741 ( -0.099 -0.383 -0.757) 0.854 22.924 ( -1.471 -3.772 5.397) 6.747 23.082 ( -0.577 -1.142 -2.926) 3.193 23.644 ( 1.563 1.375 -0.168) 2.088======================= Grid point 426 (133/146) =======================q-point: (-0.27 0.45 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.477 ( -3.494 -2.292 1.049) 4.308 1.553 ( -3.211 -3.897 -0.693) 5.097 1.791 ( -2.102 0.008 -1.124) 2.384 2.187 ( 1.043 -5.763 0.450) 5.874 2.535 ( 0.768 3.505 0.264) 3.597 2.752 ( -1.979 -1.017 1.994) 2.988 3.136 ( 4.977 6.770 -1.871) 8.609 3.635 ( 4.322 6.130 -1.885) 7.734 3.913 ( 6.235 7.526 -0.096) 9.774 10.088 ( -1.134 -1.549 0.256) 1.936 10.306 ( 0.493 1.156 0.434) 1.329 11.736 ( 0.194 0.173 -0.186) 0.320 22.919 ( -2.214 -4.569 3.321) 6.067 23.022 ( -0.869 -0.882 -3.306) 3.531 23.674 ( 1.214 1.834 -0.492) 2.253======================= Grid point 435 (134/146) =======================q-point: (-0.45 -0.45 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.598 ( 0.000 -7.320 5.415) 9.105 1.606 ( 0.000 -5.112 -0.069) 5.112 1.792 ( 0.000 -4.542 0.525) 4.572 2.349 ( -0.000 1.273 -0.599) 1.407 2.429 ( -0.000 4.084 -3.592) 5.439 2.864 ( 0.000 -2.550 -1.752) 3.094 2.934 ( -0.000 4.024 -0.172) 4.027 3.432 ( -0.000 5.969 0.597) 5.999 3.734 ( -0.000 10.351 -3.044) 10.790 10.123 ( 0.000 -0.924 0.326) 0.980 10.257 ( -0.000 3.060 0.395) 3.085 11.743 ( -0.000 -0.579 -0.766) 0.960 22.946 ( 0.000 -3.690 5.184) 6.363 23.092 ( -0.000 -1.645 -1.901) 2.514 23.619 ( -0.000 1.378 0.396) 1.433======================= Grid point 436 (135/146) =======================q-point: (-0.36 -0.45 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.534 ( -2.006 -5.074 0.527) 5.481 1.603 ( 0.576 -6.999 1.592) 7.201 1.776 ( 1.487 -3.715 1.354) 4.225 2.291 ( -6.190 0.312 -1.126) 6.299 2.470 ( 3.851 3.805 -1.684) 5.669 2.805 ( -1.644 -1.994 -2.009) 3.273 3.011 ( 3.199 5.872 1.478) 6.848 3.519 ( 2.884 6.083 1.632) 6.927 3.805 ( 1.654 10.167 -1.477) 10.406 10.112 ( -0.509 -1.347 -0.050) 1.441 10.285 ( 0.620 2.288 -0.127) 2.374 11.735 ( -0.033 -0.161 -0.152) 0.224 22.969 ( -1.064 -3.144 4.889) 5.909 23.041 ( -0.404 -2.327 -3.364) 4.110 23.641 ( 0.757 1.430 0.510) 1.697======================= Grid point 447 (136/146) =======================q-point: (-0.36 -0.36 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.498 ( 0.000 -5.103 -2.329) 5.609 1.555 ( 0.000 -10.244 3.539) 10.838 1.758 ( 0.000 -1.286 1.568) 2.029 2.364 ( 0.000 -0.503 1.554) 1.633 2.421 ( -0.000 4.637 -3.869) 6.039 2.755 ( -0.000 -3.222 -4.388) 5.444 3.078 ( -0.000 7.184 4.378) 8.413 3.582 ( -0.000 6.160 3.823) 7.250 3.869 ( -0.000 10.969 -0.529) 10.982 10.100 ( 0.000 -1.709 -0.439) 1.764 10.291 ( -0.000 1.600 -0.844) 1.809 11.736 ( 0.000 0.091 0.298) 0.312 22.972 ( -0.000 -3.249 -4.986) 5.951 23.018 ( 0.000 -1.710 5.474) 5.735 23.657 ( -0.000 1.450 1.165) 1.860======================= Grid point 532 (137/146) =======================q-point: ( 0.36 0.36 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 146Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.649 ( 0.000 -0.000 7.771) 7.771 1.649 ( 0.000 -0.000 7.771) 7.771 1.800 ( -0.000 0.000 -0.017) 0.017 2.419 ( -0.000 0.000 -2.918) 2.918 2.419 ( -0.000 0.000 -2.918) 2.918 2.979 ( -0.000 0.000 -6.603) 6.603 2.995 ( 0.000 -0.000 4.986) 4.986 3.454 ( -0.000 0.000 -8.118) 8.118 3.454 ( -0.000 0.000 -8.118) 8.118 10.111 ( 0.000 -0.000 1.607) 1.607 10.111 ( 0.000 -0.000 1.607) 1.607 11.851 ( -0.000 0.000 -3.746) 3.746 22.979 ( 0.000 -0.000 4.987) 4.987 22.979 ( 0.000 -0.000 4.987) 4.987 23.553 ( 0.000 -0.000 0.457) 0.457======================= Grid point 533 (138/146) =======================q-point: ( 0.45 0.36 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.622 ( -6.020 -3.475 6.372) 9.430 1.794 ( 2.822 1.629 5.654) 6.526 1.821 ( 1.091 0.630 0.474) 1.346 2.321 ( -3.799 -2.193 -2.823) 5.217 2.429 ( 2.061 1.190 -3.850) 4.527 2.938 ( 2.819 1.628 -5.537) 6.423 2.973 ( -6.543 -3.778 2.660) 8.010 3.407 ( 5.600 3.233 -4.024) 7.617 3.449 ( 5.032 2.905 -7.568) 9.541 10.127 ( -0.148 -0.086 1.226) 1.237 10.137 ( 1.164 0.672 1.398) 1.939 11.809 ( -0.514 -0.297 -2.806) 2.868 22.970 ( -3.425 -1.978 5.174) 6.512 23.073 ( 1.841 1.063 2.827) 3.538 23.570 ( 1.292 0.746 0.298) 1.522======================= Grid point 534 (139/146) =======================q-point: (-0.45 0.36 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.581 ( -4.777 -2.758 4.752) 7.281 1.832 ( -0.705 -0.407 0.391) 0.903 1.850 ( -1.773 -1.024 0.966) 2.264 2.251 ( -0.807 -0.466 0.318) 0.984 2.413 ( 1.028 0.593 -3.946) 4.120 2.864 ( -6.592 -3.806 1.912) 7.849 2.957 ( 4.941 2.853 -4.752) 7.425 3.475 ( 5.829 3.365 -6.407) 9.292 3.522 ( 8.649 4.994 -1.224) 10.062 10.131 ( -0.642 -0.371 0.795) 1.087 10.184 ( 2.126 1.228 1.345) 2.800 11.772 ( -0.602 -0.348 -1.813) 1.942 22.966 ( -3.172 -1.832 5.371) 6.501 23.108 ( 0.237 0.137 0.055) 0.279 23.604 ( 2.051 1.184 -0.115) 2.371======================= Grid point 535 (140/146) =======================q-point: (-0.36 0.36 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.544 ( -3.938 -2.273 3.255) 5.591 1.746 ( -6.923 -3.997 -3.130) 8.585 1.803 ( -2.142 -1.237 -0.355) 2.499 2.306 ( 3.317 1.915 3.580) 5.243 2.388 ( 0.416 0.240 -2.898) 2.938 2.784 ( -4.599 -2.655 2.864) 6.033 3.010 ( 5.948 3.434 -4.398) 8.156 3.524 ( 5.911 3.413 -5.043) 8.486 3.687 ( 9.353 5.400 -0.049) 10.800 10.121 ( -1.151 -0.665 0.492) 1.417 10.242 ( 2.323 1.341 1.236) 2.953 11.747 ( -0.424 -0.245 -0.974) 1.090 22.968 ( -2.909 -1.679 5.335) 6.304 23.087 ( -0.801 -0.462 -2.829) 2.976 23.638 ( 1.909 1.102 -0.733) 2.322======================= Grid point 544 (141/146) =======================q-point: ( 0.45 0.45 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.727 ( 0.000 -4.936 6.490) 8.154 1.748 ( 0.000 -3.746 1.835) 4.171 1.872 ( -0.000 1.973 2.046) 2.843 2.313 ( -0.000 -0.481 -2.634) 2.678 2.377 ( -0.000 1.991 -4.167) 4.618 2.874 ( -0.000 1.711 -4.168) 4.506 3.017 ( 0.000 -5.755 1.403) 5.924 3.299 ( -0.000 1.382 -3.212) 3.497 3.432 ( -0.000 10.157 -4.728) 11.204 10.135 ( 0.000 -0.341 0.944) 1.003 10.156 ( -0.000 1.862 0.940) 2.086 11.782 ( -0.000 -0.528 -2.008) 2.076 23.019 ( 0.000 -3.609 4.199) 5.537 23.101 ( 0.000 1.340 1.811) 2.253 23.571 ( -0.000 1.072 0.258) 1.102======================= Grid point 545 (142/146) =======================q-point: (-0.45 0.45 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.670 ( -4.892 -4.220 3.447) 7.323 1.795 ( 2.354 -5.022 1.808) 5.833 1.877 ( -1.112 -1.573 0.151) 1.933 2.274 ( -2.062 1.019 -0.361) 2.328 2.369 ( 1.703 2.740 -3.444) 4.719 2.872 ( 2.127 1.530 -2.207) 3.426 2.937 ( -4.103 -3.768 0.025) 5.571 3.348 ( 5.787 3.054 -1.924) 6.820 3.497 ( 3.213 9.984 -2.294) 10.737 10.139 ( -0.200 -0.587 0.522) 0.811 10.189 ( 1.037 2.498 0.684) 2.790 11.758 ( -0.246 -0.548 -1.120) 1.271 23.027 ( -1.102 -3.115 4.083) 5.252 23.110 ( -0.641 -0.202 -0.582) 0.889 23.591 ( 1.076 1.338 0.075) 1.718======================= Grid point 546 (143/146) =======================q-point: (-0.36 0.45 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.606 ( -3.713 -4.055 1.966) 5.839 1.737 ( -3.434 -5.943 -1.820) 7.101 1.841 ( -2.738 -0.643 -0.314) 2.830 2.272 ( 1.724 -2.413 0.946) 3.112 2.399 ( 1.233 5.153 -0.501) 5.322 2.840 ( -3.135 -3.546 1.338) 4.919 2.936 ( 3.601 4.256 -1.947) 5.905 3.435 ( 4.876 4.846 -2.070) 7.180 3.631 ( 6.600 7.949 0.158) 10.333 10.131 ( -0.673 -0.860 0.158) 1.104 10.238 ( 1.868 2.442 0.477) 3.111 11.742 ( -0.309 -0.404 -0.369) 0.628 23.030 ( -1.358 -2.789 3.437) 4.630 23.068 ( -1.707 -1.029 -2.594) 3.271 23.619 ( 1.297 1.360 -0.252) 1.896======================= Grid point 556 (144/146) =======================q-point: (-0.45 -0.45 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.685 ( 0.000 -5.329 -1.136) 5.449 1.769 ( 0.000 -5.928 5.045) 7.784 1.858 ( 0.000 -3.183 -0.638) 3.246 2.319 ( -0.000 2.309 0.937) 2.492 2.328 ( -0.000 2.961 -3.687) 4.729 2.867 ( -0.000 3.808 0.098) 3.810 2.916 ( 0.000 -5.761 -1.196) 5.884 3.346 ( -0.000 5.719 1.436) 5.896 3.534 ( -0.000 10.559 -1.908) 10.730 10.140 ( 0.000 -0.701 0.225) 0.736 10.208 ( -0.000 2.981 -0.009) 2.981 11.747 ( 0.000 -0.576 -0.310) 0.654 23.049 ( 0.000 -2.863 3.446) 4.480 23.095 ( -0.000 -1.494 -2.142) 2.612 23.598 ( -0.000 1.623 0.224) 1.639======================= Grid point 665 (145/146) =======================q-point: ( 0.45 0.45 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 146Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.802 ( 0.000 -0.000 0.097) 0.097 1.852 ( 0.000 -0.000 3.973) 3.973 1.852 ( 0.000 -0.000 3.973) 3.973 2.303 ( -0.000 0.000 -3.118) 3.118 2.303 ( -0.000 0.000 -3.118) 3.118 2.819 ( -0.000 0.000 -2.636) 2.636 3.109 ( 0.000 -0.000 1.732) 1.732 3.266 ( -0.000 0.000 -2.877) 2.877 3.266 ( -0.000 0.000 -2.877) 2.877 10.147 ( 0.000 -0.000 0.566) 0.566 10.147 ( 0.000 -0.000 0.566) 0.566 11.767 ( -0.000 0.000 -1.256) 1.256 23.098 ( 0.000 -0.000 1.928) 1.928 23.098 ( 0.000 -0.000 1.928) 1.928 23.563 ( 0.000 -0.000 0.157) 0.157======================= Grid point 666 (146/146) =======================q-point: (-0.45 0.45 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.56e-04 0.00e+00 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.756 ( -4.326 -2.498 1.380) 5.182 1.873 ( -0.594 -0.343 2.205) 2.310 1.877 ( -1.656 -0.956 -1.496) 2.428 2.270 ( 0.119 0.069 1.083) 1.092 2.303 ( 1.820 1.051 -2.646) 3.379 2.820 ( 2.159 1.247 -1.117) 2.732 3.020 ( -6.887 -3.976 0.679) 7.981 3.284 ( 3.557 2.054 -2.269) 4.693 3.355 ( 8.271 4.775 0.392) 9.558 10.149 ( -0.276 -0.159 0.115) 0.339 10.166 ( 1.518 0.877 0.303) 1.779 11.755 ( -0.309 -0.179 -0.411) 0.545 23.095 ( -1.284 -0.741 2.121) 2.588 23.107 ( -0.900 -0.519 -0.870) 1.355 23.575 ( 1.032 0.596 0.010) 1.192=================== 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 3/19965 10.0 56.720 56.720 45.007 0.000 -0.000 -0.000 3/19965 20.0 14.988 14.988 10.185 0.000 -0.000 -0.000 3/19965 30.0 7.280 7.280 4.775 0.000 -0.000 -0.000 3/19965 40.0 4.743 4.743 3.067 0.000 -0.000 -0.000 3/19965 50.0 3.548 3.548 2.283 0.000 -0.000 -0.000 3/19965 60.0 2.861 2.861 1.839 0.000 -0.000 -0.000 3/19965 70.0 2.415 2.415 1.555 0.000 -0.000 -0.000 3/19965 80.0 2.104 2.104 1.358 0.000 -0.000 -0.000 3/19965 90.0 1.875 1.875 1.215 0.000 -0.000 -0.000 3/19965 100.0 1.700 1.700 1.107 0.000 -0.000 -0.000 3/19965 110.0 1.562 1.562 1.024 0.000 -0.000 -0.000 3/19965 120.0 1.451 1.451 0.958 0.000 -0.000 -0.000 3/19965 130.0 1.360 1.360 0.906 0.000 -0.000 -0.000 3/19965 140.0 1.283 1.283 0.863 0.000 -0.000 -0.000 3/19965 150.0 1.218 1.218 0.828 0.000 -0.000 -0.000 3/19965 160.0 1.161 1.161 0.798 0.000 -0.000 -0.000 3/19965 170.0 1.112 1.112 0.774 0.000 -0.000 -0.000 3/19965 180.0 1.069 1.069 0.753 0.000 -0.000 -0.000 3/19965 190.0 1.030 1.030 0.736 0.000 -0.000 -0.000 3/19965 200.0 0.996 0.996 0.721 0.000 -0.000 -0.000 3/19965 210.0 0.964 0.964 0.708 0.000 -0.000 -0.000 3/19965 220.0 0.936 0.936 0.696 0.000 -0.000 -0.000 3/19965 230.0 0.910 0.910 0.686 0.000 -0.000 -0.000 3/19965 240.0 0.886 0.886 0.677 0.000 -0.000 -0.000 3/19965 250.0 0.863 0.863 0.669 0.000 -0.000 -0.000 3/19965 260.0 0.842 0.842 0.661 0.000 -0.000 -0.000 3/19965 270.0 0.823 0.823 0.654 0.000 -0.000 -0.000 3/19965 280.0 0.805 0.805 0.648 0.000 -0.000 -0.000 3/19965 290.0 0.787 0.787 0.641 0.000 -0.000 -0.000 3/19965 300.0 0.771 0.771 0.635 0.000 -0.000 -0.000 3/19965 310.0 0.755 0.755 0.629 0.000 -0.000 -0.000 3/19965 320.0 0.741 0.741 0.624 0.000 -0.000 -0.000 3/19965 330.0 0.727 0.727 0.618 0.000 -0.000 -0.000 3/19965 340.0 0.713 0.713 0.613 0.000 -0.000 -0.000 3/19965 350.0 0.700 0.700 0.607 0.000 -0.000 -0.000 3/19965 360.0 0.688 0.688 0.602 0.000 -0.000 -0.000 3/19965 370.0 0.676 0.676 0.597 0.000 -0.000 -0.000 3/19965 380.0 0.664 0.664 0.592 0.000 -0.000 -0.000 3/19965 390.0 0.653 0.653 0.587 0.000 -0.000 -0.000 3/19965 400.0 0.643 0.643 0.582 0.000 -0.000 -0.000 3/19965 410.0 0.632 0.632 0.577 0.000 -0.000 -0.000 3/19965 420.0 0.622 0.622 0.572 0.000 -0.000 -0.000 3/19965 430.0 0.613 0.613 0.567 0.000 -0.000 -0.000 3/19965 440.0 0.603 0.603 0.562 0.000 -0.000 -0.000 3/19965 450.0 0.594 0.594 0.557 0.000 -0.000 -0.000 3/19965 460.0 0.586 0.586 0.552 0.000 -0.000 -0.000 3/19965 470.0 0.577 0.577 0.547 0.000 -0.000 -0.000 3/19965 480.0 0.569 0.569 0.542 0.000 -0.000 -0.000 3/19965 490.0 0.561 0.561 0.537 0.000 -0.000 -0.000 3/19965 500.0 0.553 0.553 0.533 0.000 -0.000 -0.000 3/19965 510.0 0.545 0.545 0.528 0.000 -0.000 -0.000 3/19965 520.0 0.538 0.538 0.523 0.000 -0.000 -0.000 3/19965 530.0 0.531 0.531 0.519 0.000 -0.000 -0.000 3/19965 540.0 0.524 0.524 0.514 0.000 -0.000 -0.000 3/19965 550.0 0.517 0.517 0.510 0.000 -0.000 -0.000 3/19965 560.0 0.510 0.510 0.505 0.000 -0.000 -0.000 3/19965 570.0 0.504 0.504 0.501 0.000 -0.000 -0.000 3/19965 580.0 0.498 0.498 0.497 0.000 -0.000 -0.000 3/19965 590.0 0.491 0.491 0.493 0.000 -0.000 -0.000 3/19965 600.0 0.485 0.485 0.488 0.000 -0.000 -0.000 3/19965 610.0 0.479 0.479 0.484 0.000 -0.000 -0.000 3/19965 620.0 0.474 0.474 0.480 0.000 -0.000 -0.000 3/19965 630.0 0.468 0.468 0.476 0.000 -0.000 -0.000 3/19965 640.0 0.463 0.463 0.472 0.000 -0.000 -0.000 3/19965 650.0 0.457 0.457 0.468 0.000 -0.000 -0.000 3/19965 660.0 0.452 0.452 0.464 0.000 -0.000 -0.000 3/19965 670.0 0.447 0.447 0.460 0.000 -0.000 -0.000 3/19965 680.0 0.442 0.442 0.456 0.000 -0.000 -0.000 3/19965 690.0 0.437 0.437 0.453 0.000 -0.000 -0.000 3/19965 700.0 0.432 0.432 0.449 0.000 -0.000 -0.000 3/19965 710.0 0.428 0.428 0.445 0.000 -0.000 -0.000 3/19965 720.0 0.423 0.423 0.442 0.000 -0.000 -0.000 3/19965 730.0 0.418 0.418 0.438 0.000 -0.000 -0.000 3/19965 740.0 0.414 0.414 0.434 0.000 -0.000 -0.000 3/19965 750.0 0.410 0.410 0.431 0.000 -0.000 -0.000 3/19965 760.0 0.405 0.405 0.428 0.000 -0.000 -0.000 3/19965 770.0 0.401 0.401 0.424 0.000 -0.000 -0.000 3/19965 780.0 0.397 0.397 0.421 0.000 -0.000 -0.000 3/19965 790.0 0.393 0.393 0.418 0.000 -0.000 -0.000 3/19965 800.0 0.389 0.389 0.414 0.000 -0.000 -0.000 3/19965 810.0 0.386 0.386 0.411 0.000 -0.000 -0.000 3/19965 820.0 0.382 0.382 0.408 0.000 -0.000 -0.000 3/19965 830.0 0.378 0.378 0.405 0.000 -0.000 -0.000 3/19965 840.0 0.375 0.375 0.402 0.000 -0.000 -0.000 3/19965 850.0 0.371 0.371 0.399 0.000 -0.000 -0.000 3/19965 860.0 0.368 0.368 0.396 0.000 -0.000 -0.000 3/19965 870.0 0.364 0.364 0.393 0.000 -0.000 -0.000 3/19965 880.0 0.361 0.361 0.390 0.000 -0.000 -0.000 3/19965 890.0 0.357 0.357 0.387 0.000 -0.000 -0.000 3/19965 900.0 0.354 0.354 0.384 0.000 -0.000 -0.000 3/19965 910.0 0.351 0.351 0.381 0.000 -0.000 -0.000 3/19965 920.0 0.348 0.348 0.379 0.000 -0.000 -0.000 3/19965 930.0 0.345 0.345 0.376 0.000 -0.000 -0.000 3/19965 940.0 0.342 0.342 0.373 0.000 -0.000 -0.000 3/19965 950.0 0.339 0.339 0.371 0.000 -0.000 -0.000 3/19965 960.0 0.336 0.336 0.368 0.000 -0.000 -0.000 3/19965 970.0 0.333 0.333 0.366 0.000 -0.000 -0.000 3/19965 980.0 0.330 0.330 0.363 0.000 -0.000 -0.000 3/19965 990.0 0.328 0.328 0.360 0.000 -0.000 -0.000 3/19965 1000.0 0.325 0.325 0.358 0.000 -0.000 -0.000 3/19965Thermal conductivity related properties were written into "kappa-m111111.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 07:38:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|