----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:00:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmn2_1 (31) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.519597210000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.594950250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.526161230000000 Atomic positions (fractional): *1 O 0.00000000000000 0.91791473431251 0.46622476220393 15.999 *2 O 0.21478817899329 0.48907829660128 0.68040901118065 15.999 3 O 0.78521182100671 0.48907829660128 0.68040901118065 15.999 4 O 0.71478817899329 0.51092170339872 0.18040901118065 15.999 5 O 0.50000000000000 0.08208526568749 0.96622476220393 15.999 6 O 0.28521182100671 0.51092170339872 0.18040901118065 15.999 *7 I 0.50000000000000 0.47715129248032 0.00158127230781 126.904 8 I 0.00000000000000 0.52284870751968 0.50158127230781 126.904 *9 Cs 0.50000000000000 0.99643295917438 0.48438479312695 132.905 10 Cs 0.00000000000000 0.00356704082562 0.98438479312695 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.519597210000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.594950250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.526161230000000 Atomic positions (fractional): *1 O 0.00000000000000 0.91791473431251 0.46622476220393 15.999 > 1 *2 O 0.21478817899329 0.48907829660128 0.68040901118065 15.999 > 2 3 O 0.78521182100671 0.48907829660128 0.68040901118065 15.999 > 3 4 O 0.71478817899329 0.51092170339872 0.18040901118065 15.999 > 4 5 O 0.50000000000000 0.08208526568749 0.96622476220393 15.999 > 5 6 O 0.28521182100671 0.51092170339872 0.18040901118065 15.999 > 6 *7 I 0.50000000000000 0.47715129248032 0.00158127230781 126.904 > 7 8 I 0.00000000000000 0.52284870751968 0.50158127230781 126.904 > 8 *9 Cs 0.50000000000000 0.99643295917438 0.48438479312695 132.905 > 9 10 Cs 0.00000000000000 0.00356704082562 0.98438479312695 132.905 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.039194419999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.784850750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.052322459999999 Atomic positions (fractional): *1 O 0.00000000000000 0.30597157810417 0.23311238110196 15.999 > 1 2 O 0.50000000000000 0.30597157810417 0.23311238110196 15.999 > 1 3 O 0.00000000000000 0.63930491143750 0.23311238110196 15.999 > 1 4 O 0.50000000000000 0.63930491143750 0.23311238110196 15.999 > 1 5 O 0.00000000000000 0.97263824477084 0.23311238110196 15.999 > 1 6 O 0.50000000000000 0.97263824477084 0.23311238110196 15.999 > 1 7 O 0.00000000000000 0.30597157810417 0.73311238110196 15.999 > 1 8 O 0.50000000000000 0.30597157810417 0.73311238110196 15.999 > 1 9 O 0.00000000000000 0.63930491143750 0.73311238110196 15.999 > 1 10 O 0.50000000000000 0.63930491143750 0.73311238110196 15.999 > 1 11 O 0.00000000000000 0.97263824477084 0.73311238110196 15.999 > 1 12 O 0.50000000000000 0.97263824477084 0.73311238110196 15.999 > 1 *13 O 0.10739408949665 0.16302609886709 0.34020450559033 15.999 > 2 14 O 0.60739408949665 0.16302609886709 0.34020450559033 15.999 > 2 15 O 0.10739408949665 0.49635943220043 0.34020450559033 15.999 > 2 16 O 0.60739408949665 0.49635943220043 0.34020450559033 15.999 > 2 17 O 0.10739408949665 0.82969276553376 0.34020450559033 15.999 > 2 18 O 0.60739408949665 0.82969276553376 0.34020450559033 15.999 > 2 19 O 0.10739408949665 0.16302609886709 0.84020450559033 15.999 > 2 20 O 0.60739408949665 0.16302609886709 0.84020450559033 15.999 > 2 21 O 0.10739408949665 0.49635943220043 0.84020450559033 15.999 > 2 22 O 0.60739408949665 0.49635943220043 0.84020450559033 15.999 > 2 23 O 0.10739408949665 0.82969276553376 0.84020450559033 15.999 > 2 24 O 0.60739408949665 0.82969276553376 0.84020450559033 15.999 > 2 25 O 0.39260591050335 0.16302609886709 0.34020450559033 15.999 > 3 26 O 0.89260591050335 0.16302609886709 0.34020450559033 15.999 > 3 27 O 0.39260591050335 0.49635943220043 0.34020450559033 15.999 > 3 28 O 0.89260591050335 0.49635943220043 0.34020450559033 15.999 > 3 29 O 0.39260591050335 0.82969276553376 0.34020450559033 15.999 > 3 30 O 0.89260591050335 0.82969276553376 0.34020450559033 15.999 > 3 31 O 0.39260591050335 0.16302609886709 0.84020450559033 15.999 > 3 32 O 0.89260591050335 0.16302609886709 0.84020450559033 15.999 > 3 33 O 0.39260591050335 0.49635943220043 0.84020450559033 15.999 > 3 34 O 0.89260591050335 0.49635943220043 0.84020450559033 15.999 > 3 35 O 0.39260591050335 0.82969276553376 0.84020450559033 15.999 > 3 36 O 0.89260591050335 0.82969276553376 0.84020450559033 15.999 > 3 37 O 0.35739408949665 0.17030723446624 0.09020450559033 15.999 > 4 38 O 0.85739408949665 0.17030723446624 0.09020450559033 15.999 > 4 39 O 0.35739408949665 0.50364056779957 0.09020450559033 15.999 > 4 40 O 0.85739408949665 0.50364056779957 0.09020450559033 15.999 > 4 41 O 0.35739408949665 0.83697390113291 0.09020450559033 15.999 > 4 42 O 0.85739408949665 0.83697390113291 0.09020450559033 15.999 > 4 43 O 0.35739408949665 0.17030723446624 0.59020450559033 15.999 > 4 44 O 0.85739408949665 0.17030723446624 0.59020450559033 15.999 > 4 45 O 0.35739408949665 0.50364056779957 0.59020450559033 15.999 > 4 46 O 0.85739408949665 0.50364056779957 0.59020450559033 15.999 > 4 47 O 0.35739408949665 0.83697390113291 0.59020450559033 15.999 > 4 48 O 0.85739408949665 0.83697390113291 0.59020450559033 15.999 > 4 49 O 0.25000000000000 0.02736175522916 0.48311238110196 15.999 > 5 50 O 0.75000000000000 0.02736175522916 0.48311238110196 15.999 > 5 51 O 0.25000000000000 0.36069508856250 0.48311238110196 15.999 > 5 52 O 0.75000000000000 0.36069508856250 0.48311238110196 15.999 > 5 53 O 0.25000000000000 0.69402842189583 0.48311238110196 15.999 > 5 54 O 0.75000000000000 0.69402842189583 0.48311238110196 15.999 > 5 55 O 0.25000000000000 0.02736175522916 0.98311238110196 15.999 > 5 56 O 0.75000000000000 0.02736175522916 0.98311238110196 15.999 > 5 57 O 0.25000000000000 0.36069508856250 0.98311238110196 15.999 > 5 58 O 0.75000000000000 0.36069508856250 0.98311238110196 15.999 > 5 59 O 0.25000000000000 0.69402842189583 0.98311238110196 15.999 > 5 60 O 0.75000000000000 0.69402842189583 0.98311238110196 15.999 > 5 61 O 0.14260591050335 0.17030723446624 0.09020450559033 15.999 > 6 62 O 0.64260591050335 0.17030723446624 0.09020450559033 15.999 > 6 63 O 0.14260591050335 0.50364056779957 0.09020450559033 15.999 > 6 64 O 0.64260591050335 0.50364056779957 0.09020450559033 15.999 > 6 65 O 0.14260591050335 0.83697390113291 0.09020450559033 15.999 > 6 66 O 0.64260591050335 0.83697390113291 0.09020450559033 15.999 > 6 67 O 0.14260591050335 0.17030723446624 0.59020450559033 15.999 > 6 68 O 0.64260591050335 0.17030723446624 0.59020450559033 15.999 > 6 69 O 0.14260591050335 0.50364056779957 0.59020450559033 15.999 > 6 70 O 0.64260591050335 0.50364056779957 0.59020450559033 15.999 > 6 71 O 0.14260591050335 0.83697390113291 0.59020450559033 15.999 > 6 72 O 0.64260591050335 0.83697390113291 0.59020450559033 15.999 > 6 *73 I 0.25000000000000 0.15905043082677 0.00079063615390 126.904 > 7 74 I 0.75000000000000 0.15905043082677 0.00079063615390 126.904 > 7 75 I 0.25000000000000 0.49238376416011 0.00079063615390 126.904 > 7 76 I 0.75000000000000 0.49238376416011 0.00079063615390 126.904 > 7 77 I 0.25000000000000 0.82571709749344 0.00079063615390 126.904 > 7 78 I 0.75000000000000 0.82571709749344 0.00079063615390 126.904 > 7 79 I 0.25000000000000 0.15905043082677 0.50079063615390 126.904 > 7 80 I 0.75000000000000 0.15905043082677 0.50079063615390 126.904 > 7 81 I 0.25000000000000 0.49238376416011 0.50079063615390 126.904 > 7 82 I 0.75000000000000 0.49238376416011 0.50079063615390 126.904 > 7 83 I 0.25000000000000 0.82571709749344 0.50079063615390 126.904 > 7 84 I 0.75000000000000 0.82571709749344 0.50079063615390 126.904 > 7 85 I 0.00000000000000 0.17428290250656 0.25079063615390 126.904 > 8 86 I 0.50000000000000 0.17428290250656 0.25079063615390 126.904 > 8 87 I 0.00000000000000 0.50761623583989 0.25079063615390 126.904 > 8 88 I 0.50000000000000 0.50761623583989 0.25079063615390 126.904 > 8 89 I 0.00000000000000 0.84094956917323 0.25079063615390 126.904 > 8 90 I 0.50000000000000 0.84094956917323 0.25079063615390 126.904 > 8 91 I 0.00000000000000 0.17428290250656 0.75079063615390 126.904 > 8 92 I 0.50000000000000 0.17428290250656 0.75079063615390 126.904 > 8 93 I 0.00000000000000 0.50761623583989 0.75079063615390 126.904 > 8 94 I 0.50000000000000 0.50761623583989 0.75079063615390 126.904 > 8 95 I 0.00000000000000 0.84094956917323 0.75079063615390 126.904 > 8 96 I 0.50000000000000 0.84094956917323 0.75079063615390 126.904 > 8 *97 Cs 0.25000000000000 0.33214431972479 0.24219239656348 132.905 > 9 98 Cs 0.75000000000000 0.33214431972479 0.24219239656348 132.905 > 9 99 Cs 0.25000000000000 0.66547765305813 0.24219239656348 132.905 > 9 100 Cs 0.75000000000000 0.66547765305813 0.24219239656348 132.905 > 9 101 Cs 0.25000000000000 0.99881098639146 0.24219239656348 132.905 > 9 102 Cs 0.75000000000000 0.99881098639146 0.24219239656348 132.905 > 9 103 Cs 0.25000000000000 0.33214431972479 0.74219239656348 132.905 > 9 104 Cs 0.75000000000000 0.33214431972479 0.74219239656348 132.905 > 9 105 Cs 0.25000000000000 0.66547765305813 0.74219239656348 132.905 > 9 106 Cs 0.75000000000000 0.66547765305813 0.74219239656348 132.905 > 9 107 Cs 0.25000000000000 0.99881098639146 0.74219239656348 132.905 > 9 108 Cs 0.75000000000000 0.99881098639146 0.74219239656348 132.905 > 9 109 Cs 0.00000000000000 0.00118901360854 0.49219239656348 132.905 > 10 110 Cs 0.50000000000000 0.00118901360854 0.49219239656348 132.905 > 10 111 Cs 0.00000000000000 0.33452234694187 0.49219239656348 132.905 > 10 112 Cs 0.50000000000000 0.33452234694187 0.49219239656348 132.905 > 10 113 Cs 0.00000000000000 0.66785568027521 0.49219239656348 132.905 > 10 114 Cs 0.50000000000000 0.66785568027521 0.49219239656348 132.905 > 10 115 Cs 0.00000000000000 0.00118901360854 0.99219239656348 132.905 > 10 116 Cs 0.50000000000000 0.00118901360854 0.99219239656348 132.905 > 10 117 Cs 0.00000000000000 0.33452234694187 0.99219239656348 132.905 > 10 118 Cs 0.50000000000000 0.33452234694187 0.99219239656348 132.905 > 10 119 Cs 0.00000000000000 0.66785568027521 0.99219239656348 132.905 > 10 120 Cs 0.50000000000000 0.66785568027521 0.99219239656348 132.905 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9252959 0.0000000 0.0000000 0.0000000 3.8279019 0.0000000 0.0000000 0.0000000 3.5666546 -------------------------- Born effective charges -------------------------- 1 O -1.0272375 0.0000000 0.0000000 0.0000000 -2.8652694 -0.0146190 0.0000000 0.7080489 -1.1015297 2 O -2.1805873 0.0553800 -1.0856278 0.3236643 -1.0494798 0.2603084 -0.6173578 0.0213668 -1.6609479 3 O -2.1805873 -0.0553800 1.0856278 -0.3236643 -1.0494798 0.2603084 0.6173578 0.0213668 -1.6609479 4 O -2.1805873 -0.0553800 -1.0856278 -0.3236643 -1.0494798 -0.2603084 -0.6173578 -0.0213668 -1.6609479 5 O -1.0272375 0.0000000 0.0000000 0.0000000 -2.8652694 0.0146190 0.0000000 -0.7080489 -1.1015297 6 O -2.1805873 0.0553800 1.0856278 0.3236643 -1.0494798 -0.2603084 0.6173578 -0.0213668 -1.6609479 7 I 3.9837528 0.0000000 0.0000000 0.0000000 3.5698520 0.3736243 0.0000000 0.6469841 3.0599094 8 I 3.9837528 0.0000000 0.0000000 0.0000000 3.5698520 -0.3736243 0.0000000 -0.6469841 3.0599094 9 Cs 1.4046593 0.0000000 0.0000000 0.0000000 1.3943770 0.1102139 0.0000000 0.0448551 1.3635161 10 Cs 1.4046593 0.0000000 0.0000000 0.0000000 1.3943770 -0.1102139 0.0000000 -0.0448551 1.3635161 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 5880/5880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1407 Number of blocks in projector: 1407 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 354 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 246 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 246 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 187 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 187 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 187 Use standard eigh solver. Tree of FC basis block matrices: - (1407, 1383), data: False |-- (187, 183), data: True |-- (187, 183), data: True |-- (187, 183), data: True |-- (246, 244), data: True |-- (246, 244), data: True |-- (354, 346), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 320 - Time: 1.895 Solver_block: 200 / 320 - Time: 1.930 Solver_block: 300 / 320 - Time: 1.938 Solver_block: 320 / 320 - Time: 0.459 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.256 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 360/360 Permutation basis: 5880/5880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1407 Number of blocks in projector: 1407 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 354 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 246 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 246 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 187 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 187 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 187 Use standard eigh solver. Tree of FC basis block matrices: - (1407, 1383), data: False |-- (187, 183), data: True |-- (187, 183), data: True |-- (187, 183), data: True |-- (246, 244), data: True |-- (246, 244), data: True |-- (354, 346), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:01:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:01:10]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmn2_1 (31) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.519597210000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.594950250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.526161230000000 Atomic positions (fractional): 1 O 0.00000000000000 0.91791473431251 0.46622476220393 15.999 2 O 0.21478817899329 0.48907829660128 0.68040901118065 15.999 3 O 0.78521182100671 0.48907829660128 0.68040901118065 15.999 4 O 0.71478817899329 0.51092170339872 0.18040901118065 15.999 5 O 0.50000000000000 0.08208526568749 0.96622476220393 15.999 6 O 0.28521182100671 0.51092170339872 0.18040901118065 15.999 7 I 0.50000000000000 0.47715129248032 0.00158127230781 126.904 8 I 0.00000000000000 0.52284870751968 0.50158127230781 126.904 9 Cs 0.50000000000000 0.99643295917438 0.48438479312695 132.905 10 Cs 0.00000000000000 0.00356704082562 0.98438479312695 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.039194419999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.784850750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.052322459999999 Atomic positions (fractional): 1 O 0.00000000000000 0.30597157810417 0.23311238110196 15.999 > 1 2 O 0.50000000000000 0.30597157810417 0.23311238110196 15.999 > 1 3 O 0.00000000000000 0.63930491143750 0.23311238110196 15.999 > 1 4 O 0.50000000000000 0.63930491143750 0.23311238110196 15.999 > 1 5 O 0.00000000000000 0.97263824477084 0.23311238110196 15.999 > 1 6 O 0.50000000000000 0.97263824477084 0.23311238110196 15.999 > 1 7 O 0.00000000000000 0.30597157810417 0.73311238110196 15.999 > 1 8 O 0.50000000000000 0.30597157810417 0.73311238110196 15.999 > 1 9 O 0.00000000000000 0.63930491143750 0.73311238110196 15.999 > 1 10 O 0.50000000000000 0.63930491143750 0.73311238110196 15.999 > 1 11 O 0.00000000000000 0.97263824477084 0.73311238110196 15.999 > 1 12 O 0.50000000000000 0.97263824477084 0.73311238110196 15.999 > 1 13 O 0.10739408949665 0.16302609886709 0.34020450559033 15.999 > 13 14 O 0.60739408949665 0.16302609886709 0.34020450559033 15.999 > 13 15 O 0.10739408949665 0.49635943220043 0.34020450559033 15.999 > 13 16 O 0.60739408949665 0.49635943220043 0.34020450559033 15.999 > 13 17 O 0.10739408949665 0.82969276553376 0.34020450559033 15.999 > 13 18 O 0.60739408949665 0.82969276553376 0.34020450559033 15.999 > 13 19 O 0.10739408949665 0.16302609886709 0.84020450559033 15.999 > 13 20 O 0.60739408949665 0.16302609886709 0.84020450559033 15.999 > 13 21 O 0.10739408949665 0.49635943220043 0.84020450559033 15.999 > 13 22 O 0.60739408949665 0.49635943220043 0.84020450559033 15.999 > 13 23 O 0.10739408949665 0.82969276553376 0.84020450559033 15.999 > 13 24 O 0.60739408949665 0.82969276553376 0.84020450559033 15.999 > 13 25 O 0.39260591050335 0.16302609886709 0.34020450559033 15.999 > 25 26 O 0.89260591050335 0.16302609886709 0.34020450559033 15.999 > 25 27 O 0.39260591050335 0.49635943220043 0.34020450559033 15.999 > 25 28 O 0.89260591050335 0.49635943220043 0.34020450559033 15.999 > 25 29 O 0.39260591050335 0.82969276553376 0.34020450559033 15.999 > 25 30 O 0.89260591050335 0.82969276553376 0.34020450559033 15.999 > 25 31 O 0.39260591050335 0.16302609886709 0.84020450559033 15.999 > 25 32 O 0.89260591050335 0.16302609886709 0.84020450559033 15.999 > 25 33 O 0.39260591050335 0.49635943220043 0.84020450559033 15.999 > 25 34 O 0.89260591050335 0.49635943220043 0.84020450559033 15.999 > 25 35 O 0.39260591050335 0.82969276553376 0.84020450559033 15.999 > 25 36 O 0.89260591050335 0.82969276553376 0.84020450559033 15.999 > 25 37 O 0.35739408949665 0.17030723446624 0.09020450559033 15.999 > 37 38 O 0.85739408949665 0.17030723446624 0.09020450559033 15.999 > 37 39 O 0.35739408949665 0.50364056779957 0.09020450559033 15.999 > 37 40 O 0.85739408949665 0.50364056779957 0.09020450559033 15.999 > 37 41 O 0.35739408949665 0.83697390113291 0.09020450559033 15.999 > 37 42 O 0.85739408949665 0.83697390113291 0.09020450559033 15.999 > 37 43 O 0.35739408949665 0.17030723446624 0.59020450559033 15.999 > 37 44 O 0.85739408949665 0.17030723446624 0.59020450559033 15.999 > 37 45 O 0.35739408949665 0.50364056779957 0.59020450559033 15.999 > 37 46 O 0.85739408949665 0.50364056779957 0.59020450559033 15.999 > 37 47 O 0.35739408949665 0.83697390113291 0.59020450559033 15.999 > 37 48 O 0.85739408949665 0.83697390113291 0.59020450559033 15.999 > 37 49 O 0.25000000000000 0.02736175522916 0.48311238110196 15.999 > 49 50 O 0.75000000000000 0.02736175522916 0.48311238110196 15.999 > 49 51 O 0.25000000000000 0.36069508856250 0.48311238110196 15.999 > 49 52 O 0.75000000000000 0.36069508856250 0.48311238110196 15.999 > 49 53 O 0.25000000000000 0.69402842189583 0.48311238110196 15.999 > 49 54 O 0.75000000000000 0.69402842189583 0.48311238110196 15.999 > 49 55 O 0.25000000000000 0.02736175522916 0.98311238110196 15.999 > 49 56 O 0.75000000000000 0.02736175522916 0.98311238110196 15.999 > 49 57 O 0.25000000000000 0.36069508856250 0.98311238110196 15.999 > 49 58 O 0.75000000000000 0.36069508856250 0.98311238110196 15.999 > 49 59 O 0.25000000000000 0.69402842189583 0.98311238110196 15.999 > 49 60 O 0.75000000000000 0.69402842189583 0.98311238110196 15.999 > 49 61 O 0.14260591050335 0.17030723446624 0.09020450559033 15.999 > 61 62 O 0.64260591050335 0.17030723446624 0.09020450559033 15.999 > 61 63 O 0.14260591050335 0.50364056779957 0.09020450559033 15.999 > 61 64 O 0.64260591050335 0.50364056779957 0.09020450559033 15.999 > 61 65 O 0.14260591050335 0.83697390113291 0.09020450559033 15.999 > 61 66 O 0.64260591050335 0.83697390113291 0.09020450559033 15.999 > 61 67 O 0.14260591050335 0.17030723446624 0.59020450559033 15.999 > 61 68 O 0.64260591050335 0.17030723446624 0.59020450559033 15.999 > 61 69 O 0.14260591050335 0.50364056779957 0.59020450559033 15.999 > 61 70 O 0.64260591050335 0.50364056779957 0.59020450559033 15.999 > 61 71 O 0.14260591050335 0.83697390113291 0.59020450559033 15.999 > 61 72 O 0.64260591050335 0.83697390113291 0.59020450559033 15.999 > 61 73 I 0.25000000000000 0.15905043082677 0.00079063615390 126.904 > 73 74 I 0.75000000000000 0.15905043082677 0.00079063615390 126.904 > 73 75 I 0.25000000000000 0.49238376416011 0.00079063615390 126.904 > 73 76 I 0.75000000000000 0.49238376416011 0.00079063615390 126.904 > 73 77 I 0.25000000000000 0.82571709749344 0.00079063615390 126.904 > 73 78 I 0.75000000000000 0.82571709749344 0.00079063615390 126.904 > 73 79 I 0.25000000000000 0.15905043082677 0.50079063615390 126.904 > 73 80 I 0.75000000000000 0.15905043082677 0.50079063615390 126.904 > 73 81 I 0.25000000000000 0.49238376416011 0.50079063615390 126.904 > 73 82 I 0.75000000000000 0.49238376416011 0.50079063615390 126.904 > 73 83 I 0.25000000000000 0.82571709749344 0.50079063615390 126.904 > 73 84 I 0.75000000000000 0.82571709749344 0.50079063615390 126.904 > 73 85 I 0.00000000000000 0.17428290250656 0.25079063615390 126.904 > 85 86 I 0.50000000000000 0.17428290250656 0.25079063615390 126.904 > 85 87 I 0.00000000000000 0.50761623583989 0.25079063615390 126.904 > 85 88 I 0.50000000000000 0.50761623583989 0.25079063615390 126.904 > 85 89 I 0.00000000000000 0.84094956917323 0.25079063615390 126.904 > 85 90 I 0.50000000000000 0.84094956917323 0.25079063615390 126.904 > 85 91 I 0.00000000000000 0.17428290250656 0.75079063615390 126.904 > 85 92 I 0.50000000000000 0.17428290250656 0.75079063615390 126.904 > 85 93 I 0.00000000000000 0.50761623583989 0.75079063615390 126.904 > 85 94 I 0.50000000000000 0.50761623583989 0.75079063615390 126.904 > 85 95 I 0.00000000000000 0.84094956917323 0.75079063615390 126.904 > 85 96 I 0.50000000000000 0.84094956917323 0.75079063615390 126.904 > 85 97 Cs 0.25000000000000 0.33214431972479 0.24219239656348 132.905 > 97 98 Cs 0.75000000000000 0.33214431972479 0.24219239656348 132.905 > 97 99 Cs 0.25000000000000 0.66547765305813 0.24219239656348 132.905 > 97 100 Cs 0.75000000000000 0.66547765305813 0.24219239656348 132.905 > 97 101 Cs 0.25000000000000 0.99881098639146 0.24219239656348 132.905 > 97 102 Cs 0.75000000000000 0.99881098639146 0.24219239656348 132.905 > 97 103 Cs 0.25000000000000 0.33214431972479 0.74219239656348 132.905 > 97 104 Cs 0.75000000000000 0.33214431972479 0.74219239656348 132.905 > 97 105 Cs 0.25000000000000 0.66547765305813 0.74219239656348 132.905 > 97 106 Cs 0.75000000000000 0.66547765305813 0.74219239656348 132.905 > 97 107 Cs 0.25000000000000 0.99881098639146 0.74219239656348 132.905 > 97 108 Cs 0.75000000000000 0.99881098639146 0.74219239656348 132.905 > 97 109 Cs 0.00000000000000 0.00118901360854 0.49219239656348 132.905 > 109 110 Cs 0.50000000000000 0.00118901360854 0.49219239656348 132.905 > 109 111 Cs 0.00000000000000 0.33452234694187 0.49219239656348 132.905 > 109 112 Cs 0.50000000000000 0.33452234694187 0.49219239656348 132.905 > 109 113 Cs 0.00000000000000 0.66785568027521 0.49219239656348 132.905 > 109 114 Cs 0.50000000000000 0.66785568027521 0.49219239656348 132.905 > 109 115 Cs 0.00000000000000 0.00118901360854 0.99219239656348 132.905 > 109 116 Cs 0.50000000000000 0.00118901360854 0.99219239656348 132.905 > 109 117 Cs 0.00000000000000 0.33452234694187 0.99219239656348 132.905 > 109 118 Cs 0.50000000000000 0.33452234694187 0.99219239656348 132.905 > 109 119 Cs 0.00000000000000 0.66785568027521 0.99219239656348 132.905 > 109 120 Cs 0.50000000000000 0.66785568027521 0.99219239656348 132.905 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9252959 0.0000000 0.0000000 0.0000000 3.8279019 0.0000000 0.0000000 0.0000000 3.5666546 -------------------------- Born effective charges -------------------------- 1 O -1.0272375 0.0000000 0.0000000 0.0000000 -2.8652694 -0.0146190 0.0000000 0.7080489 -1.1015297 2 O -2.1805873 0.0553800 -1.0856278 0.3236643 -1.0494798 0.2603084 -0.6173578 0.0213668 -1.6609479 3 O -2.1805873 -0.0553800 1.0856278 -0.3236643 -1.0494798 0.2603084 0.6173578 0.0213668 -1.6609479 4 O -2.1805873 -0.0553800 -1.0856278 -0.3236643 -1.0494798 -0.2603084 -0.6173578 -0.0213668 -1.6609479 5 O -1.0272375 0.0000000 0.0000000 0.0000000 -2.8652694 0.0146190 0.0000000 -0.7080489 -1.1015297 6 O -2.1805873 0.0553800 1.0856278 0.3236643 -1.0494798 -0.2603084 0.6173578 -0.0213668 -1.6609479 7 I 3.9837528 0.0000000 0.0000000 0.0000000 3.5698520 0.3736243 0.0000000 0.6469841 3.0599094 8 I 3.9837528 0.0000000 0.0000000 0.0000000 3.5698520 -0.3736243 0.0000000 -0.6469841 3.0599094 9 Cs 1.4046593 0.0000000 0.0000000 0.0000000 1.3943770 0.1102139 0.0000000 0.0448551 1.3635161 10 Cs 1.4046593 0.0000000 0.0000000 0.0000000 1.3943770 -0.1102139 0.0000000 -0.0448551 1.3635161 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000009 (xzx) -0.00000009 (xzx) -0.00000009 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency 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 07:01:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:01:26]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmn2_1 (31) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.519597210000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.594950250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.526161230000000 Atomic positions (fractional): 1 O 0.00000000000000 0.91791473431251 0.46622476220393 15.999 2 O 0.21478817899329 0.48907829660128 0.68040901118065 15.999 3 O 0.78521182100671 0.48907829660128 0.68040901118065 15.999 4 O 0.71478817899329 0.51092170339872 0.18040901118065 15.999 5 O 0.50000000000000 0.08208526568749 0.96622476220393 15.999 6 O 0.28521182100671 0.51092170339872 0.18040901118065 15.999 7 I 0.50000000000000 0.47715129248032 0.00158127230781 126.904 8 I 0.00000000000000 0.52284870751968 0.50158127230781 126.904 9 Cs 0.50000000000000 0.99643295917438 0.48438479312695 132.905 10 Cs 0.00000000000000 0.00356704082562 0.98438479312695 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.039194419999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.784850750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.052322459999999 Atomic positions (fractional): 1 O 0.00000000000000 0.30597157810417 0.23311238110196 15.999 > 1 2 O 0.50000000000000 0.30597157810417 0.23311238110196 15.999 > 1 3 O 0.00000000000000 0.63930491143750 0.23311238110196 15.999 > 1 4 O 0.50000000000000 0.63930491143750 0.23311238110196 15.999 > 1 5 O 0.00000000000000 0.97263824477084 0.23311238110196 15.999 > 1 6 O 0.50000000000000 0.97263824477084 0.23311238110196 15.999 > 1 7 O 0.00000000000000 0.30597157810417 0.73311238110196 15.999 > 1 8 O 0.50000000000000 0.30597157810417 0.73311238110196 15.999 > 1 9 O 0.00000000000000 0.63930491143750 0.73311238110196 15.999 > 1 10 O 0.50000000000000 0.63930491143750 0.73311238110196 15.999 > 1 11 O 0.00000000000000 0.97263824477084 0.73311238110196 15.999 > 1 12 O 0.50000000000000 0.97263824477084 0.73311238110196 15.999 > 1 13 O 0.10739408949665 0.16302609886709 0.34020450559033 15.999 > 13 14 O 0.60739408949665 0.16302609886709 0.34020450559033 15.999 > 13 15 O 0.10739408949665 0.49635943220043 0.34020450559033 15.999 > 13 16 O 0.60739408949665 0.49635943220043 0.34020450559033 15.999 > 13 17 O 0.10739408949665 0.82969276553376 0.34020450559033 15.999 > 13 18 O 0.60739408949665 0.82969276553376 0.34020450559033 15.999 > 13 19 O 0.10739408949665 0.16302609886709 0.84020450559033 15.999 > 13 20 O 0.60739408949665 0.16302609886709 0.84020450559033 15.999 > 13 21 O 0.10739408949665 0.49635943220043 0.84020450559033 15.999 > 13 22 O 0.60739408949665 0.49635943220043 0.84020450559033 15.999 > 13 23 O 0.10739408949665 0.82969276553376 0.84020450559033 15.999 > 13 24 O 0.60739408949665 0.82969276553376 0.84020450559033 15.999 > 13 25 O 0.39260591050335 0.16302609886709 0.34020450559033 15.999 > 25 26 O 0.89260591050335 0.16302609886709 0.34020450559033 15.999 > 25 27 O 0.39260591050335 0.49635943220043 0.34020450559033 15.999 > 25 28 O 0.89260591050335 0.49635943220043 0.34020450559033 15.999 > 25 29 O 0.39260591050335 0.82969276553376 0.34020450559033 15.999 > 25 30 O 0.89260591050335 0.82969276553376 0.34020450559033 15.999 > 25 31 O 0.39260591050335 0.16302609886709 0.84020450559033 15.999 > 25 32 O 0.89260591050335 0.16302609886709 0.84020450559033 15.999 > 25 33 O 0.39260591050335 0.49635943220043 0.84020450559033 15.999 > 25 34 O 0.89260591050335 0.49635943220043 0.84020450559033 15.999 > 25 35 O 0.39260591050335 0.82969276553376 0.84020450559033 15.999 > 25 36 O 0.89260591050335 0.82969276553376 0.84020450559033 15.999 > 25 37 O 0.35739408949665 0.17030723446624 0.09020450559033 15.999 > 37 38 O 0.85739408949665 0.17030723446624 0.09020450559033 15.999 > 37 39 O 0.35739408949665 0.50364056779957 0.09020450559033 15.999 > 37 40 O 0.85739408949665 0.50364056779957 0.09020450559033 15.999 > 37 41 O 0.35739408949665 0.83697390113291 0.09020450559033 15.999 > 37 42 O 0.85739408949665 0.83697390113291 0.09020450559033 15.999 > 37 43 O 0.35739408949665 0.17030723446624 0.59020450559033 15.999 > 37 44 O 0.85739408949665 0.17030723446624 0.59020450559033 15.999 > 37 45 O 0.35739408949665 0.50364056779957 0.59020450559033 15.999 > 37 46 O 0.85739408949665 0.50364056779957 0.59020450559033 15.999 > 37 47 O 0.35739408949665 0.83697390113291 0.59020450559033 15.999 > 37 48 O 0.85739408949665 0.83697390113291 0.59020450559033 15.999 > 37 49 O 0.25000000000000 0.02736175522916 0.48311238110196 15.999 > 49 50 O 0.75000000000000 0.02736175522916 0.48311238110196 15.999 > 49 51 O 0.25000000000000 0.36069508856250 0.48311238110196 15.999 > 49 52 O 0.75000000000000 0.36069508856250 0.48311238110196 15.999 > 49 53 O 0.25000000000000 0.69402842189583 0.48311238110196 15.999 > 49 54 O 0.75000000000000 0.69402842189583 0.48311238110196 15.999 > 49 55 O 0.25000000000000 0.02736175522916 0.98311238110196 15.999 > 49 56 O 0.75000000000000 0.02736175522916 0.98311238110196 15.999 > 49 57 O 0.25000000000000 0.36069508856250 0.98311238110196 15.999 > 49 58 O 0.75000000000000 0.36069508856250 0.98311238110196 15.999 > 49 59 O 0.25000000000000 0.69402842189583 0.98311238110196 15.999 > 49 60 O 0.75000000000000 0.69402842189583 0.98311238110196 15.999 > 49 61 O 0.14260591050335 0.17030723446624 0.09020450559033 15.999 > 61 62 O 0.64260591050335 0.17030723446624 0.09020450559033 15.999 > 61 63 O 0.14260591050335 0.50364056779957 0.09020450559033 15.999 > 61 64 O 0.64260591050335 0.50364056779957 0.09020450559033 15.999 > 61 65 O 0.14260591050335 0.83697390113291 0.09020450559033 15.999 > 61 66 O 0.64260591050335 0.83697390113291 0.09020450559033 15.999 > 61 67 O 0.14260591050335 0.17030723446624 0.59020450559033 15.999 > 61 68 O 0.64260591050335 0.17030723446624 0.59020450559033 15.999 > 61 69 O 0.14260591050335 0.50364056779957 0.59020450559033 15.999 > 61 70 O 0.64260591050335 0.50364056779957 0.59020450559033 15.999 > 61 71 O 0.14260591050335 0.83697390113291 0.59020450559033 15.999 > 61 72 O 0.64260591050335 0.83697390113291 0.59020450559033 15.999 > 61 73 I 0.25000000000000 0.15905043082677 0.00079063615390 126.904 > 73 74 I 0.75000000000000 0.15905043082677 0.00079063615390 126.904 > 73 75 I 0.25000000000000 0.49238376416011 0.00079063615390 126.904 > 73 76 I 0.75000000000000 0.49238376416011 0.00079063615390 126.904 > 73 77 I 0.25000000000000 0.82571709749344 0.00079063615390 126.904 > 73 78 I 0.75000000000000 0.82571709749344 0.00079063615390 126.904 > 73 79 I 0.25000000000000 0.15905043082677 0.50079063615390 126.904 > 73 80 I 0.75000000000000 0.15905043082677 0.50079063615390 126.904 > 73 81 I 0.25000000000000 0.49238376416011 0.50079063615390 126.904 > 73 82 I 0.75000000000000 0.49238376416011 0.50079063615390 126.904 > 73 83 I 0.25000000000000 0.82571709749344 0.50079063615390 126.904 > 73 84 I 0.75000000000000 0.82571709749344 0.50079063615390 126.904 > 73 85 I 0.00000000000000 0.17428290250656 0.25079063615390 126.904 > 85 86 I 0.50000000000000 0.17428290250656 0.25079063615390 126.904 > 85 87 I 0.00000000000000 0.50761623583989 0.25079063615390 126.904 > 85 88 I 0.50000000000000 0.50761623583989 0.25079063615390 126.904 > 85 89 I 0.00000000000000 0.84094956917323 0.25079063615390 126.904 > 85 90 I 0.50000000000000 0.84094956917323 0.25079063615390 126.904 > 85 91 I 0.00000000000000 0.17428290250656 0.75079063615390 126.904 > 85 92 I 0.50000000000000 0.17428290250656 0.75079063615390 126.904 > 85 93 I 0.00000000000000 0.50761623583989 0.75079063615390 126.904 > 85 94 I 0.50000000000000 0.50761623583989 0.75079063615390 126.904 > 85 95 I 0.00000000000000 0.84094956917323 0.75079063615390 126.904 > 85 96 I 0.50000000000000 0.84094956917323 0.75079063615390 126.904 > 85 97 Cs 0.25000000000000 0.33214431972479 0.24219239656348 132.905 > 97 98 Cs 0.75000000000000 0.33214431972479 0.24219239656348 132.905 > 97 99 Cs 0.25000000000000 0.66547765305813 0.24219239656348 132.905 > 97 100 Cs 0.75000000000000 0.66547765305813 0.24219239656348 132.905 > 97 101 Cs 0.25000000000000 0.99881098639146 0.24219239656348 132.905 > 97 102 Cs 0.75000000000000 0.99881098639146 0.24219239656348 132.905 > 97 103 Cs 0.25000000000000 0.33214431972479 0.74219239656348 132.905 > 97 104 Cs 0.75000000000000 0.33214431972479 0.74219239656348 132.905 > 97 105 Cs 0.25000000000000 0.66547765305813 0.74219239656348 132.905 > 97 106 Cs 0.75000000000000 0.66547765305813 0.74219239656348 132.905 > 97 107 Cs 0.25000000000000 0.99881098639146 0.74219239656348 132.905 > 97 108 Cs 0.75000000000000 0.99881098639146 0.74219239656348 132.905 > 97 109 Cs 0.00000000000000 0.00118901360854 0.49219239656348 132.905 > 109 110 Cs 0.50000000000000 0.00118901360854 0.49219239656348 132.905 > 109 111 Cs 0.00000000000000 0.33452234694187 0.49219239656348 132.905 > 109 112 Cs 0.50000000000000 0.33452234694187 0.49219239656348 132.905 > 109 113 Cs 0.00000000000000 0.66785568027521 0.49219239656348 132.905 > 109 114 Cs 0.50000000000000 0.66785568027521 0.49219239656348 132.905 > 109 115 Cs 0.00000000000000 0.00118901360854 0.99219239656348 132.905 > 109 116 Cs 0.50000000000000 0.00118901360854 0.99219239656348 132.905 > 109 117 Cs 0.00000000000000 0.33452234694187 0.99219239656348 132.905 > 109 118 Cs 0.50000000000000 0.33452234694187 0.99219239656348 132.905 > 109 119 Cs 0.00000000000000 0.66785568027521 0.99219239656348 132.905 > 109 120 Cs 0.50000000000000 0.66785568027521 0.99219239656348 132.905 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9252959 0.0000000 0.0000000 0.0000000 3.8279019 0.0000000 0.0000000 0.0000000 3.5666546 -------------------------- Born effective charges -------------------------- 1 O -1.0272375 0.0000000 0.0000000 0.0000000 -2.8652694 -0.0146190 0.0000000 0.7080489 -1.1015297 2 O -2.1805873 0.0553800 -1.0856278 0.3236643 -1.0494798 0.2603084 -0.6173578 0.0213668 -1.6609479 3 O -2.1805873 -0.0553800 1.0856278 -0.3236643 -1.0494798 0.2603084 0.6173578 0.0213668 -1.6609479 4 O -2.1805873 -0.0553800 -1.0856278 -0.3236643 -1.0494798 -0.2603084 -0.6173578 -0.0213668 -1.6609479 5 O -1.0272375 0.0000000 0.0000000 0.0000000 -2.8652694 0.0146190 0.0000000 -0.7080489 -1.1015297 6 O -2.1805873 0.0553800 1.0856278 0.3236643 -1.0494798 -0.2603084 0.6173578 -0.0213668 -1.6609479 7 I 3.9837528 0.0000000 0.0000000 0.0000000 3.5698520 0.3736243 0.0000000 0.6469841 3.0599094 8 I 3.9837528 0.0000000 0.0000000 0.0000000 3.5698520 -0.3736243 0.0000000 -0.6469841 3.0599094 9 Cs 1.4046593 0.0000000 0.0000000 0.0000000 1.3943770 0.1102139 0.0000000 0.0448551 1.3635161 10 Cs 1.4046593 0.0000000 0.0000000 0.0000000 1.3943770 -0.1102139 0.0000000 -0.0448551 1.3635161 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000009 (xzx) -0.00000009 (xzx) -0.00000009 (xxz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 11 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.72, Number of G-points: 299, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/150) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.341 ( 0.000 0.000 0.000) 0.000 1.711 ( 0.000 0.000 -0.000) 0.000 1.752 ( 0.000 0.000 -0.000) 0.000 2.355 ( 0.000 0.000 -0.000) 0.000 2.390 ( 0.000 0.000 -0.000) 0.000 2.435 ( 0.000 0.000 0.000) 0.000 2.474 ( 0.000 0.000 0.000) 0.000 2.756 ( 0.000 0.000 0.000) 0.000 3.358 ( 0.000 0.000 0.000) 0.000 3.462 ( 0.000 0.000 0.000) 0.000 3.896 ( 0.000 0.000 0.000) 0.000 4.430 ( 0.000 0.000 0.000) 0.000 4.532 ( 0.000 0.000 -0.000) 0.000 4.708 ( 0.000 0.000 0.000) 0.000 5.206 ( 0.000 0.000 0.000) 0.000 8.514 ( 0.000 0.000 0.000) 0.000 8.760 ( 0.000 0.000 0.000) 0.000 8.776 ( 0.000 0.000 -0.000) 0.000 9.078 ( 0.000 0.000 -0.000) 0.000 9.645 ( 0.000 0.000 0.000) 0.000 10.118 ( 0.000 0.000 -0.000) 0.000 20.663 ( 0.000 0.000 0.000) 0.000 20.863 ( 0.000 0.000 -0.000) 0.000 20.882 ( 0.000 0.000 -0.000) 0.000 21.722 ( 0.000 0.000 0.000) 0.000 21.991 ( 0.000 0.000 -0.000) 0.000 22.941 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/150) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.329 ( 16.967 0.000 0.000) 16.967 0.393 ( 20.405 0.000 0.000) 20.405 0.576 ( 29.785 0.000 0.000) 29.785 1.437 ( 9.269 0.000 0.000) 9.269 1.708 ( -4.335 0.000 0.000) 4.335 1.726 ( 1.330 0.000 0.000) 1.330 2.310 ( -4.519 0.000 0.000) 4.519 2.414 ( -2.118 0.000 0.000) 2.118 2.472 ( -0.225 0.000 0.000) 0.225 2.739 ( -1.219 0.000 0.000) 1.219 2.771 ( 0.470 0.000 0.000) 0.470 3.301 ( -5.161 0.000 0.000) 5.161 3.515 ( 5.187 0.000 0.000) 5.187 3.932 ( 2.903 0.000 0.000) 2.903 4.448 ( 1.780 0.000 0.000) 1.780 4.536 ( 0.414 0.000 0.000) 0.414 5.026 ( -0.091 0.000 0.000) 0.091 5.187 ( -1.950 0.000 0.000) 1.950 8.526 ( 1.184 0.000 0.000) 1.184 8.767 ( -0.910 0.000 0.000) 0.910 9.080 ( 0.179 0.000 0.000) 0.179 9.148 ( 0.252 0.000 0.000) 0.252 9.666 ( 2.248 0.000 0.000) 2.248 10.112 ( -0.727 0.000 0.000) 0.727 20.673 ( 1.016 0.000 0.000) 1.016 20.854 ( -0.874 0.000 0.000) 0.874 21.731 ( 0.992 0.000 0.000) 0.992 21.985 ( -0.671 0.000 0.000) 0.671 22.948 ( 0.799 0.000 0.000) 0.799 23.094 ( -0.216 0.000 0.000) 0.216 ======================= Grid point 2 (3/150) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( 16.126 0.000 0.000) 16.126 0.779 ( 19.623 0.000 0.000) 19.623 1.136 ( 28.334 0.000 0.000) 28.334 1.593 ( -7.307 0.000 0.000) 7.307 1.658 ( 12.542 0.000 0.000) 12.542 1.746 ( 0.079 0.000 0.000) 0.079 2.200 ( -6.043 0.000 0.000) 6.043 2.359 ( -3.495 0.000 0.000) 3.495 2.453 ( -2.280 0.000 0.000) 2.280 2.722 ( -6.502 0.000 0.000) 6.502 2.723 ( 0.164 0.000 0.000) 0.164 3.177 ( -7.492 0.000 0.000) 7.492 3.665 ( 10.205 0.000 0.000) 10.205 4.000 ( 3.680 0.000 0.000) 3.680 4.491 ( 2.387 0.000 0.000) 2.387 4.544 ( 0.339 0.000 0.000) 0.339 5.021 ( -0.398 0.000 0.000) 0.398 5.136 ( -3.118 0.000 0.000) 3.118 8.557 ( 2.039 0.000 0.000) 2.039 8.741 ( -1.779 0.000 0.000) 1.779 9.087 ( 0.646 0.000 0.000) 0.646 9.152 ( 0.010 0.000 0.000) 0.010 9.730 ( 4.376 0.000 0.000) 4.376 10.086 ( -2.069 0.000 0.000) 2.069 20.699 ( 1.595 0.000 0.000) 1.595 20.831 ( -1.486 0.000 0.000) 1.486 21.761 ( 2.066 0.000 0.000) 2.066 21.964 ( -1.586 0.000 0.000) 1.586 22.971 ( 1.514 0.000 0.000) 1.514 23.086 ( -0.628 0.000 0.000) 0.628 ======================= Grid point 3 (4/150) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 14.655 0.000 0.000) 14.655 1.139 ( 17.760 0.000 0.000) 17.760 1.425 ( -9.977 0.000 0.000) 9.977 1.628 ( 13.293 0.000 0.000) 13.293 1.708 ( 4.312 0.000 0.000) 4.312 1.894 ( 11.233 0.000 0.000) 11.233 2.121 ( -1.498 0.000 0.000) 1.498 2.285 ( -4.056 0.000 0.000) 4.056 2.376 ( -5.476 0.000 0.000) 5.476 2.518 ( -14.178 0.000 0.000) 14.178 2.764 ( 4.176 0.000 0.000) 4.176 3.024 ( -8.172 0.000 0.000) 8.172 3.873 ( 10.375 0.000 0.000) 10.375 4.053 ( 1.248 0.000 0.000) 1.248 4.529 ( 1.347 0.000 0.000) 1.347 4.547 ( -0.082 0.000 0.000) 0.082 5.015 ( -0.013 0.000 0.000) 0.013 5.076 ( -3.001 0.000 0.000) 3.001 8.601 ( 2.507 0.000 0.000) 2.507 8.701 ( -2.414 0.000 0.000) 2.414 9.105 ( 1.138 0.000 0.000) 1.138 9.146 ( -0.647 0.000 0.000) 0.647 9.829 ( 5.673 0.000 0.000) 5.673 10.029 ( -3.926 0.000 0.000) 3.926 20.732 ( 1.757 0.000 0.000) 1.757 20.800 ( -1.747 0.000 0.000) 1.747 21.809 ( 2.917 0.000 0.000) 2.917 21.924 ( -2.554 0.000 0.000) 2.554 23.004 ( 1.888 0.000 0.000) 1.888 23.069 ( -1.222 0.000 0.000) 1.222 ======================= Grid point 4 (5/150) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( -12.421 0.000 0.000) 12.421 1.204 ( 12.421 0.000 0.000) 12.421 1.456 ( -14.310 0.000 0.000) 14.310 1.456 ( 14.310 0.000 0.000) 14.310 2.024 ( -3.604 0.000 0.000) 3.604 2.024 ( 3.604 0.000 0.000) 3.604 2.159 ( -9.959 0.000 0.000) 9.959 2.159 ( 9.959 0.000 0.000) 9.959 2.300 ( -1.245 0.000 0.000) 1.245 2.300 ( 1.245 0.000 0.000) 1.245 2.875 ( -7.089 0.000 0.000) 7.089 2.875 ( 7.089 0.000 0.000) 7.089 4.024 ( -4.739 0.000 0.000) 4.739 4.024 ( 4.739 0.000 0.000) 4.739 4.543 ( -0.319 0.000 0.000) 0.319 4.543 ( 0.319 0.000 0.000) 0.319 5.030 ( -1.618 0.000 0.000) 1.618 5.030 ( 1.618 0.000 0.000) 1.618 8.651 ( -2.647 0.000 0.000) 2.647 8.651 ( 2.647 0.000 0.000) 2.647 9.128 ( -1.167 0.000 0.000) 1.167 9.128 ( 1.167 0.000 0.000) 1.167 9.938 ( -5.446 0.000 0.000) 5.446 9.938 ( 5.446 0.000 0.000) 5.446 20.766 ( -1.783 0.000 0.000) 1.783 20.766 ( 1.783 0.000 0.000) 1.783 21.868 ( -3.109 0.000 0.000) 3.109 21.868 ( 3.109 0.000 0.000) 3.109 23.040 ( -1.747 0.000 0.000) 1.747 23.040 ( 1.747 0.000 0.000) 1.747 ======================= Grid point 9 (6/150) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( 0.000 19.484 0.000) 19.484 0.394 ( 0.000 19.767 0.000) 19.767 0.552 ( 0.000 27.894 0.000) 27.894 1.386 ( 0.000 4.434 0.000) 4.434 1.740 ( 0.000 2.756 0.000) 2.756 1.777 ( 0.000 2.267 0.000) 2.267 2.375 ( 0.000 2.026 0.000) 2.026 2.376 ( 0.000 -1.351 0.000) 1.351 2.460 ( 0.000 -1.313 0.000) 1.313 2.738 ( 0.000 -1.854 0.000) 1.854 2.841 ( 0.000 5.268 0.000) 5.268 3.339 ( 0.000 -1.959 0.000) 1.959 3.471 ( 0.000 -3.303 0.000) 3.303 3.854 ( 0.000 -4.114 0.000) 4.114 4.412 ( 0.000 -1.814 0.000) 1.814 4.488 ( 0.000 -4.035 0.000) 4.035 4.723 ( 0.000 1.316 0.000) 1.316 5.348 ( 0.000 -5.471 0.000) 5.471 8.540 ( 0.000 2.401 0.000) 2.401 8.748 ( 0.000 -0.140 0.000) 0.140 8.815 ( 0.000 2.721 0.000) 2.721 9.439 ( 0.000 -1.733 0.000) 1.733 9.666 ( 0.000 1.945 0.000) 1.945 10.364 ( 0.000 -0.900 0.000) 0.900 20.774 ( 0.000 10.573 0.000) 10.573 20.878 ( 0.000 -0.484 0.000) 0.484 21.720 ( 0.000 0.170 0.000) 0.170 21.993 ( 0.000 0.232 0.000) 0.232 22.532 ( 0.000 2.966 0.000) 2.966 23.047 ( 0.000 -1.614 0.000) 1.614 ======================= Grid point 10 (7/150) ======================= q-point: ( 0.12 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( 11.374 9.584 0.000) 14.873 0.474 ( 10.124 14.468 0.000) 17.658 0.871 ( 22.438 20.937 0.000) 30.689 1.465 ( 7.460 2.842 0.000) 7.983 1.728 ( -3.824 2.078 0.000) 4.352 1.763 ( 1.262 3.431 0.000) 3.656 2.325 ( -4.400 0.891 0.000) 4.489 2.447 ( 2.859 0.282 0.000) 2.873 2.463 ( 0.363 -1.048 0.000) 1.109 2.703 ( -5.010 0.507 0.000) 5.036 2.781 ( -1.280 1.592 0.000) 2.043 3.290 ( -4.930 -1.559 0.000) 5.170 3.503 ( 4.366 -2.039 0.000) 4.819 3.889 ( 3.186 -4.208 0.000) 5.278 4.378 ( -0.119 -4.635 0.000) 4.637 4.498 ( 0.355 -3.730 0.000) 3.747 4.855 ( 6.857 -5.643 0.000) 8.881 5.265 ( -6.113 -1.231 0.000) 6.236 8.546 ( 1.029 2.119 0.000) 2.355 8.773 ( -0.088 0.272 0.000) 0.286 8.887 ( 6.389 -2.876 0.000) 7.007 9.357 ( -5.901 4.022 0.000) 7.141 9.687 ( 2.139 1.796 0.000) 2.793 10.219 ( -7.632 5.365 0.000) 9.329 20.757 ( 0.460 8.551 0.000) 8.563 20.951 ( 2.271 5.915 0.000) 6.336 21.730 ( 0.884 -0.118 0.000) 0.891 21.983 ( -0.960 -0.091 0.000) 0.964 22.730 ( 11.253 -10.779 0.000) 15.582 23.045 ( -0.148 -2.121 0.000) 2.126 ======================= Grid point 11 (8/150) ======================= q-point: ( 0.25 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 14.581 7.288 0.000) 16.301 0.738 ( 19.301 -0.146 0.000) 19.301 1.318 ( 23.465 15.100 0.000) 27.903 1.619 ( -6.481 2.182 0.000) 6.839 1.633 ( 8.088 -0.751 0.000) 8.122 1.796 ( 1.436 3.687 0.000) 3.957 2.222 ( -5.447 1.283 0.000) 5.596 2.426 ( -4.846 3.209 0.000) 5.812 2.459 ( -0.761 3.241 0.000) 3.329 2.656 ( 0.652 -4.582 0.000) 4.628 2.732 ( -5.181 0.831 0.000) 5.248 3.165 ( -7.747 -1.349 0.000) 7.863 3.643 ( 9.838 -2.321 0.000) 10.108 3.962 ( 3.987 -3.760 0.000) 5.480 4.403 ( 2.097 -7.201 0.000) 7.500 4.502 ( 0.042 -4.203 0.000) 4.203 4.933 ( 2.021 -5.729 0.000) 6.075 5.154 ( -5.452 -1.068 0.000) 5.556 8.578 ( 2.152 2.002 0.000) 2.939 8.756 ( -1.447 1.410 0.000) 2.020 8.994 ( 4.660 -3.270 0.000) 5.693 9.263 ( -3.948 4.821 0.000) 6.231 9.748 ( 4.195 1.521 0.000) 4.462 10.118 ( -3.967 2.594 0.000) 4.740 20.784 ( 2.043 8.630 0.000) 8.869 20.955 ( -1.127 10.490 0.000) 10.550 21.755 ( 1.794 -0.561 0.000) 1.880 21.956 ( -1.882 -0.706 0.000) 2.010 22.878 ( 5.181 -8.210 0.000) 9.709 23.041 ( -0.317 -2.744 0.000) 2.762 ======================= Grid point 12 (9/150) ======================= q-point: ( 0.38 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 13.890 5.325 0.000) 14.875 1.111 ( 18.765 -1.984 0.000) 18.869 1.454 ( -9.614 3.159 0.000) 10.120 1.658 ( -4.365 0.645 0.000) 4.412 1.775 ( 18.617 7.178 0.000) 19.953 1.869 ( 7.698 -1.075 0.000) 7.773 2.147 ( -2.486 0.788 0.000) 2.608 2.328 ( -3.902 4.743 0.000) 6.142 2.423 ( -2.863 5.049 0.000) 5.805 2.545 ( -12.221 2.579 0.000) 12.490 2.728 ( 4.920 -2.992 0.000) 5.759 3.006 ( -8.529 -1.761 0.000) 8.709 3.845 ( 10.091 -2.903 0.000) 10.500 4.020 ( 1.461 -3.204 0.000) 3.521 4.442 ( 1.827 -7.515 0.000) 7.734 4.497 ( -0.623 -4.990 0.000) 5.029 4.957 ( 1.019 -4.968 0.000) 5.071 5.058 ( -4.474 -2.570 0.000) 5.159 8.624 ( 2.590 2.151 0.000) 3.367 8.721 ( -2.197 1.937 0.000) 2.929 9.072 ( 3.658 -1.176 0.000) 3.843 9.197 ( -3.116 3.017 0.000) 4.337 9.842 ( 5.442 1.170 0.000) 5.566 10.041 ( -4.348 1.123 0.000) 4.491 20.829 ( 2.475 9.578 0.000) 9.893 20.922 ( -2.176 11.252 0.000) 11.461 21.799 ( 2.703 -1.049 0.000) 2.899 21.912 ( -2.713 -1.170 0.000) 2.955 22.954 ( 3.115 -4.915 0.000) 5.819 23.030 ( -0.947 -2.982 0.000) 3.129 ======================= Grid point 13 (10/150) ======================= q-point: (-0.50 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( -11.556 4.011 0.000) 12.233 1.245 ( 11.556 4.011 0.000) 12.233 1.440 ( -15.059 -1.201 0.000) 15.107 1.440 ( 15.059 -1.201 0.000) 15.107 1.997 ( -3.682 -3.108 0.000) 4.818 1.997 ( 3.682 -3.108 0.000) 4.818 2.208 ( -12.606 6.024 0.000) 13.972 2.208 ( 12.606 6.024 0.000) 13.972 2.375 ( -0.528 6.357 0.000) 6.379 2.375 ( 0.528 6.357 0.000) 6.379 2.850 ( -7.256 -2.306 0.000) 7.613 2.850 ( 7.256 -2.306 0.000) 7.613 3.993 ( -4.209 -3.131 0.000) 5.246 3.993 ( 4.209 -3.131 0.000) 5.246 4.475 ( -0.408 -6.284 0.000) 6.297 4.475 ( 0.408 -6.284 0.000) 6.297 4.989 ( -0.767 -4.027 0.000) 4.100 4.989 ( 0.767 -4.027 0.000) 4.100 8.674 ( -2.586 2.179 0.000) 3.382 8.674 ( 2.586 2.179 0.000) 3.382 9.138 ( -2.753 0.970 0.000) 2.919 9.138 ( 2.753 0.970 0.000) 2.919 9.948 ( -4.980 0.893 0.000) 5.059 9.948 ( 4.980 0.893 0.000) 5.059 20.877 ( -1.844 10.638 0.000) 10.797 20.877 ( 1.844 10.638 0.000) 10.797 21.855 ( -2.794 -1.295 0.000) 3.080 21.855 ( 2.794 -1.295 0.000) 3.080 23.002 ( -0.750 -3.423 0.000) 3.504 23.002 ( 0.750 -3.423 0.000) 3.504 ======================= Grid point 18 (11/150) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 0.000 19.065 0.000) 19.065 0.778 ( 0.000 18.961 0.000) 18.961 1.097 ( 0.000 26.834 0.000) 26.834 1.508 ( 0.000 7.629 0.000) 7.629 1.808 ( 0.000 3.832 0.000) 3.832 1.845 ( 0.000 4.443 0.000) 4.443 2.337 ( 0.000 -2.570 0.000) 2.570 2.399 ( 0.000 -1.865 0.000) 1.865 2.458 ( 0.000 3.298 0.000) 3.298 2.684 ( 0.000 -3.538 0.000) 3.538 2.937 ( 0.000 2.685 0.000) 2.685 3.276 ( 0.000 -4.537 0.000) 4.537 3.406 ( 0.000 -1.964 0.000) 1.964 3.740 ( 0.000 -7.030 0.000) 7.030 4.361 ( 0.000 -3.210 0.000) 3.210 4.389 ( 0.000 -5.590 0.000) 5.590 4.754 ( 0.000 1.730 0.000) 1.730 5.215 ( 0.000 -7.263 0.000) 7.263 8.599 ( 0.000 3.319 0.000) 3.319 8.759 ( 0.000 1.226 0.000) 1.226 8.872 ( 0.000 2.947 0.000) 2.947 9.394 ( 0.000 -2.791 0.000) 2.791 9.709 ( 0.000 2.118 0.000) 2.118 10.345 ( 0.000 -0.829 0.000) 0.829 20.864 ( 0.000 -0.817 0.000) 0.817 21.030 ( 0.000 13.442 0.000) 13.442 21.754 ( 0.000 4.213 0.000) 4.213 22.000 ( 0.000 0.404 0.000) 0.404 22.611 ( 0.000 4.813 0.000) 4.813 23.003 ( 0.000 -2.716 0.000) 2.716 ======================= Grid point 19 (12/150) ======================= q-point: ( 0.12 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( -1.198 17.740 0.000) 17.780 0.812 ( 4.610 18.252 0.000) 18.825 1.305 ( 16.507 21.892 0.000) 27.418 1.552 ( 4.121 6.112 0.000) 7.371 1.788 ( -3.190 3.800 0.000) 4.962 1.848 ( 1.340 4.825 0.000) 5.007 2.306 ( -3.836 -2.759 0.000) 4.725 2.418 ( 1.896 -3.048 0.000) 3.590 2.474 ( 1.921 3.009 0.000) 3.570 2.690 ( -0.518 -2.047 0.000) 2.111 2.869 ( -5.511 4.511 0.000) 7.122 3.247 ( -3.852 -2.217 0.000) 4.445 3.435 ( 3.963 -4.354 0.000) 5.887 3.777 ( 3.579 -6.568 0.000) 7.480 4.300 ( -3.411 -3.471 0.000) 4.866 4.400 ( -0.071 -5.782 0.000) 5.783 4.793 ( 2.644 -1.657 0.000) 3.121 5.177 ( -3.705 -6.134 0.000) 7.166 8.602 ( 0.706 3.304 0.000) 3.379 8.784 ( 1.476 1.085 0.000) 1.832 8.898 ( 2.886 2.257 0.000) 3.664 9.371 ( -2.226 -1.322 0.000) 2.589 9.725 ( 1.745 1.874 0.000) 2.561 10.276 ( -5.781 1.235 0.000) 5.911 20.919 ( 4.131 4.607 0.000) 6.188 21.090 ( 5.371 9.731 0.000) 11.115 21.751 ( -0.260 3.395 0.000) 3.405 21.982 ( -1.728 -0.015 0.000) 1.728 22.653 ( 4.014 1.212 0.000) 4.193 22.998 ( -0.379 -2.634 0.000) 2.661 ======================= Grid point 20 (13/150) ======================= q-point: ( 0.25 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 11.688 8.621 0.000) 14.524 0.952 ( 9.558 14.361 0.000) 17.251 1.606 ( 9.149 5.418 0.000) 10.633 1.670 ( 11.126 12.315 0.000) 16.597 1.698 ( -5.153 4.994 0.000) 7.175 1.870 ( 0.173 3.796 0.000) 3.800 2.211 ( -5.010 -2.202 0.000) 5.472 2.445 ( 0.377 -0.266 0.000) 0.462 2.526 ( 3.122 0.415 0.000) 3.150 2.637 ( -3.581 3.317 0.000) 4.882 2.780 ( -4.294 4.163 0.000) 5.981 3.129 ( -7.901 -1.605 0.000) 8.062 3.565 ( 9.115 -5.695 0.000) 10.748 3.863 ( 4.851 -5.691 0.000) 7.478 4.265 ( -0.336 -6.108 0.000) 6.117 4.390 ( -0.825 -6.638 0.000) 6.689 4.826 ( 0.831 -5.111 0.000) 5.178 5.085 ( -5.630 -5.130 0.000) 7.617 8.631 ( 2.142 3.136 0.000) 3.798 8.793 ( -0.483 2.184 0.000) 2.236 8.977 ( 4.934 1.066 0.000) 5.048 9.316 ( -3.331 0.924 0.000) 3.456 9.778 ( 3.741 1.300 0.000) 3.960 10.165 ( -5.450 1.902 0.000) 5.773 20.998 ( 4.090 11.037 0.000) 11.770 21.178 ( 2.869 10.966 0.000) 11.335 21.751 ( 0.419 1.070 0.000) 1.150 21.938 ( -2.787 -1.073 0.000) 2.987 22.748 ( 5.514 -3.344 0.000) 6.449 22.990 ( -0.589 -2.531 0.000) 2.599 ======================= Grid point 21 (14/150) ======================= q-point: ( 0.38 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 16.579 2.155 0.000) 16.719 1.157 ( 11.370 10.222 0.000) 15.289 1.545 ( -8.336 5.767 0.000) 10.136 1.662 ( -6.908 0.503 0.000) 6.927 1.803 ( 3.875 -2.072 0.000) 4.394 1.968 ( 5.765 4.234 0.000) 7.153 2.168 ( 4.197 5.357 0.000) 6.806 2.450 ( 1.112 5.642 0.000) 5.750 2.548 ( -2.009 5.566 0.000) 5.917 2.602 ( -3.521 2.444 0.000) 4.286 2.700 ( -0.176 2.561 0.000) 2.567 2.962 ( -9.018 -2.138 0.000) 9.268 3.753 ( 9.496 -6.573 0.000) 11.549 3.935 ( 1.696 -5.015 0.000) 5.294 4.277 ( 1.653 -8.307 0.000) 8.470 4.370 ( -1.394 -7.128 0.000) 7.263 4.839 ( 0.954 -6.697 0.000) 6.765 4.972 ( -5.780 -5.653 0.000) 8.085 8.679 ( 2.705 3.144 0.000) 4.147 8.771 ( -1.730 2.916 0.000) 3.391 9.074 ( 4.996 1.260 0.000) 5.152 9.246 ( -3.914 1.916 0.000) 4.358 9.864 ( 5.077 0.836 0.000) 5.146 10.066 ( -5.099 1.146 0.000) 5.226 21.076 ( 4.049 14.132 0.000) 14.700 21.193 ( -1.124 14.729 0.000) 14.772 21.772 ( 1.858 -1.237 0.000) 2.232 21.880 ( -3.204 -2.001 0.000) 3.777 22.850 ( 4.817 -4.359 0.000) 6.496 22.971 ( -1.511 -2.771 0.000) 3.156 ======================= Grid point 22 (15/150) ======================= q-point: (-0.50 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( -5.471 6.887 0.000) 8.795 1.357 ( 5.471 6.887 0.000) 8.795 1.429 ( -13.352 0.681 0.000) 13.370 1.429 ( 13.352 0.681 0.000) 13.370 1.917 ( -6.169 -4.457 0.000) 7.611 1.917 ( 6.169 -4.457 0.000) 7.611 2.382 ( -12.053 10.253 0.000) 15.824 2.382 ( 12.053 10.253 0.000) 15.824 2.513 ( -2.382 6.869 0.000) 7.270 2.513 ( 2.382 6.869 0.000) 7.270 2.799 ( -7.467 -2.158 0.000) 7.772 2.799 ( 7.467 -2.158 0.000) 7.772 3.900 ( -4.089 -6.186 0.000) 7.416 3.900 ( 4.089 -6.186 0.000) 7.416 4.328 ( -1.059 -7.752 0.000) 7.824 4.328 ( 1.059 -7.752 0.000) 7.824 4.879 ( -1.129 -6.690 0.000) 6.785 4.879 ( 1.129 -6.690 0.000) 6.785 8.729 ( -2.492 3.168 0.000) 4.030 8.729 ( 2.492 3.168 0.000) 4.030 9.166 ( -3.703 1.820 0.000) 4.126 9.166 ( 3.703 1.820 0.000) 4.126 9.966 ( -4.848 0.725 0.000) 4.902 9.966 ( 4.848 0.725 0.000) 4.902 21.148 ( -1.494 15.566 0.000) 15.637 21.148 ( 1.494 15.566 0.000) 15.637 21.819 ( -1.589 -2.198 0.000) 2.712 21.819 ( 1.589 -2.198 0.000) 2.712 22.927 ( -1.317 -3.568 0.000) 3.803 22.927 ( 1.317 -3.568 0.000) 3.803 ======================= Grid point 27 (16/150) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 0.000 17.652 0.000) 17.652 1.138 ( 0.000 17.249 0.000) 17.249 1.595 ( 0.000 23.009 0.000) 23.009 1.674 ( 0.000 8.736 0.000) 8.736 1.884 ( 0.000 3.662 0.000) 3.662 1.943 ( 0.000 5.140 0.000) 5.140 2.276 ( 0.000 -3.625 0.000) 3.625 2.335 ( 0.000 -4.053 0.000) 4.053 2.546 ( 0.000 4.527 0.000) 4.527 2.602 ( 0.000 -4.597 0.000) 4.597 2.906 ( 0.000 -5.265 0.000) 5.265 3.155 ( 0.000 -7.605 0.000) 7.605 3.424 ( 0.000 3.134 0.000) 3.134 3.598 ( 0.000 -6.794 0.000) 6.794 4.278 ( 0.000 -5.458 0.000) 5.458 4.292 ( 0.000 -3.501 0.000) 3.501 4.790 ( 0.000 1.853 0.000) 1.853 5.085 ( 0.000 -5.538 0.000) 5.538 8.662 ( 0.000 2.889 0.000) 2.889 8.791 ( 0.000 1.874 0.000) 1.874 8.927 ( 0.000 2.444 0.000) 2.444 9.331 ( 0.000 -3.416 0.000) 3.416 9.744 ( 0.000 1.400 0.000) 1.400 10.335 ( 0.000 -0.102 0.000) 0.102 20.847 ( 0.000 -0.892 0.000) 0.892 21.235 ( 0.000 6.476 0.000) 6.476 21.916 ( 0.000 11.759 0.000) 11.759 22.008 ( 0.000 0.456 0.000) 0.456 22.715 ( 0.000 5.512 0.000) 5.512 22.945 ( 0.000 -2.977 0.000) 2.977 ======================= Grid point 28 (17/150) ======================= q-point: ( 0.12 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( -4.425 17.535 0.000) 18.084 1.168 ( 2.883 17.251 0.000) 17.491 1.643 ( 1.782 9.534 0.000) 9.699 1.761 ( 9.507 16.501 0.000) 19.044 1.869 ( -2.092 4.089 0.000) 4.593 1.943 ( 0.248 4.609 0.000) 4.616 2.242 ( -3.411 -3.256 0.000) 4.715 2.347 ( 1.489 -4.092 0.000) 4.355 2.525 ( -0.266 0.831 0.000) 0.873 2.660 ( 3.854 0.096 0.000) 3.855 2.874 ( -2.688 -3.794 0.000) 4.649 3.198 ( 2.672 -4.509 0.000) 5.241 3.366 ( -3.471 -1.402 0.000) 3.744 3.657 ( 4.912 -4.873 0.000) 6.919 4.231 ( -3.683 -3.707 0.000) 5.225 4.287 ( -0.961 -5.084 0.000) 5.174 4.775 ( -1.535 -0.190 0.000) 1.547 5.059 ( -2.752 -5.309 0.000) 5.980 8.667 ( 0.696 3.001 0.000) 3.081 8.814 ( 1.787 1.772 0.000) 2.517 8.948 ( 2.328 2.570 0.000) 3.467 9.328 ( -0.385 -2.759 0.000) 2.785 9.756 ( 1.252 1.190 0.000) 1.728 10.291 ( -4.185 0.562 0.000) 4.222 20.951 ( 9.671 -0.127 0.000) 9.672 21.265 ( 3.012 6.066 0.000) 6.773 21.899 ( -1.723 11.273 0.000) 11.404 21.982 ( -2.601 0.027 0.000) 2.601 22.721 ( 0.693 4.812 0.000) 4.862 22.945 ( 0.056 -2.580 0.000) 2.580 ======================= Grid point 29 (18/150) ======================= q-point: ( 0.25 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 3.283 13.379 0.000) 13.776 1.253 ( 5.951 15.281 0.000) 16.399 1.669 ( 1.348 3.635 0.000) 3.877 1.803 ( -4.431 5.437 0.000) 7.014 1.872 ( -3.631 3.154 0.000) 4.809 1.976 ( 3.579 5.420 0.000) 6.495 2.201 ( 2.627 4.229 0.000) 4.978 2.395 ( 3.527 -3.890 0.000) 5.251 2.546 ( 2.268 1.215 0.000) 2.573 2.708 ( 0.650 3.548 0.000) 3.607 2.828 ( -1.804 -0.574 0.000) 1.894 3.139 ( -7.975 2.525 0.000) 8.365 3.417 ( 7.852 -9.013 0.000) 11.953 3.762 ( 5.702 -3.960 0.000) 6.942 4.161 ( -3.271 -4.808 0.000) 5.815 4.264 ( -1.094 -5.326 0.000) 5.437 4.737 ( -2.144 -3.551 0.000) 4.148 4.977 ( -5.727 -5.369 0.000) 7.850 8.693 ( 2.041 2.990 0.000) 3.620 8.838 ( 0.413 2.239 0.000) 2.277 9.017 ( 4.653 2.571 0.000) 5.316 9.313 ( -1.286 -1.001 0.000) 1.630 9.796 ( 3.039 0.564 0.000) 3.091 10.193 ( -5.654 1.035 0.000) 5.748 21.159 ( 10.717 4.648 0.000) 11.681 21.345 ( 5.036 5.211 0.000) 7.247 21.851 ( -3.120 9.481 0.000) 9.981 21.916 ( -4.070 -1.070 0.000) 4.208 22.749 ( 2.328 2.627 0.000) 3.511 22.945 ( -0.183 -1.719 0.000) 1.728 ======================= Grid point 30 (19/150) ======================= q-point: ( 0.38 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 11.205 6.535 0.000) 12.971 1.387 ( 7.767 12.147 0.000) 14.418 1.659 ( -5.187 4.764 0.000) 7.043 1.693 ( -10.155 2.050 0.000) 10.360 1.766 ( 0.465 -0.343 0.000) 0.578 1.945 ( -4.975 -3.249 0.000) 5.942 2.369 ( 11.325 11.040 0.000) 15.816 2.481 ( 5.345 -2.416 0.000) 5.865 2.597 ( 1.992 2.570 0.000) 3.252 2.691 ( -1.779 4.049 0.000) 4.422 2.795 ( -1.815 4.369 0.000) 4.731 2.961 ( -9.702 2.808 0.000) 10.100 3.591 ( 9.385 -9.319 0.000) 13.225 3.836 ( 0.221 -4.841 0.000) 4.846 4.130 ( 1.147 -6.473 0.000) 6.574 4.246 ( -1.238 -4.791 0.000) 4.948 4.708 ( -0.359 -5.987 0.000) 5.998 4.852 ( -6.827 -6.136 0.000) 9.179 8.740 ( 2.728 2.939 0.000) 4.010 8.828 ( -1.313 2.762 0.000) 3.058 9.114 ( 5.178 2.556 0.000) 5.775 9.275 ( -2.772 0.964 0.000) 2.934 9.872 ( 4.747 -0.038 0.000) 4.747 10.083 ( -5.812 0.541 0.000) 5.837 21.335 ( 7.533 11.002 0.000) 13.334 21.434 ( 3.397 7.599 0.000) 8.324 21.791 ( -2.603 4.700 0.000) 5.373 21.836 ( -3.966 -2.233 0.000) 4.552 22.810 ( 3.800 0.327 0.000) 3.814 22.930 ( -1.605 -1.115 0.000) 1.954 ======================= Grid point 31 (20/150) ======================= q-point: (-0.50 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( -12.081 1.989 0.000) 12.243 1.437 ( 12.081 1.989 0.000) 12.243 1.538 ( -5.850 8.780 0.000) 10.551 1.538 ( 5.850 8.780 0.000) 10.551 1.839 ( -4.901 -2.873 0.000) 5.682 1.839 ( 4.901 -2.873 0.000) 5.682 2.537 ( -3.303 3.105 0.000) 4.533 2.537 ( 3.303 3.105 0.000) 4.533 2.630 ( -3.426 5.353 0.000) 6.355 2.630 ( 3.426 5.353 0.000) 6.355 2.809 ( -4.790 3.941 0.000) 6.203 2.809 ( 4.790 3.941 0.000) 6.203 3.756 ( -6.463 -8.004 0.000) 10.288 3.756 ( 6.463 -8.004 0.000) 10.288 4.196 ( -2.559 -5.108 0.000) 5.713 4.196 ( 2.559 -5.108 0.000) 5.713 4.741 ( -1.767 -6.799 0.000) 7.025 4.741 ( 1.767 -6.799 0.000) 7.025 8.791 ( -2.427 2.930 0.000) 3.805 8.791 ( 2.427 2.930 0.000) 3.805 9.206 ( -3.344 2.187 0.000) 3.996 9.206 ( 3.344 2.187 0.000) 3.996 9.973 ( -5.438 -0.039 0.000) 5.438 9.973 ( 5.438 -0.039 0.000) 5.438 21.441 ( -0.621 12.720 0.000) 12.735 21.441 ( 0.621 12.720 0.000) 12.735 21.778 ( -0.196 -1.501 0.000) 1.514 21.778 ( 0.196 -1.501 0.000) 1.514 22.881 ( -1.599 -0.742 0.000) 1.763 22.881 ( 1.599 -0.742 0.000) 1.763 ======================= Grid point 36 (21/150) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( 0.000 14.221 0.000) 14.221 1.457 ( 0.000 14.853 0.000) 14.853 1.832 ( 0.000 6.530 0.000) 6.530 1.931 ( 0.000 2.709 0.000) 2.709 1.990 ( 0.000 12.538 0.000) 12.538 2.043 ( 0.000 6.414 0.000) 6.414 2.196 ( 0.000 -4.215 0.000) 4.215 2.251 ( 0.000 -3.852 0.000) 3.852 2.514 ( 0.000 -3.776 0.000) 3.776 2.612 ( 0.000 1.633 0.000) 1.633 2.782 ( 0.000 -6.100 0.000) 6.100 2.991 ( 0.000 -8.273 0.000) 8.273 3.486 ( 0.000 -4.409 0.000) 4.409 3.487 ( 0.000 2.580 0.000) 2.580 4.182 ( 0.000 -4.037 0.000) 4.037 4.237 ( 0.000 -1.808 0.000) 1.808 4.824 ( 0.000 1.474 0.000) 1.474 5.000 ( 0.000 -3.060 0.000) 3.060 8.709 ( 0.000 1.846 0.000) 1.846 8.827 ( 0.000 1.600 0.000) 1.600 8.966 ( 0.000 1.551 0.000) 1.551 9.266 ( 0.000 -2.950 0.000) 2.950 9.765 ( 0.000 0.710 0.000) 0.710 10.338 ( 0.000 0.285 0.000) 0.285 20.831 ( 0.000 -0.684 0.000) 0.684 21.306 ( 0.000 1.597 0.000) 1.597 22.017 ( 0.000 0.360 0.000) 0.360 22.162 ( 0.000 11.475 0.000) 11.475 22.812 ( 0.000 3.157 0.000) 3.157 22.898 ( 0.000 -0.796 0.000) 0.796 ======================= Grid point 37 (22/150) ======================= q-point: ( 0.12 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( -5.096 14.671 0.000) 15.531 1.482 ( 1.911 14.274 0.000) 14.402 1.793 ( -2.733 6.315 0.000) 6.881 1.925 ( -1.308 1.175 0.000) 1.758 1.997 ( -2.255 3.637 0.000) 4.280 2.049 ( -0.122 5.037 0.000) 5.039 2.216 ( 3.865 2.963 0.000) 4.871 2.263 ( 1.587 -3.493 0.000) 3.836 2.510 ( 1.327 -1.114 0.000) 1.732 2.684 ( 5.394 0.955 0.000) 5.478 2.772 ( -0.372 -5.174 0.000) 5.187 3.060 ( 6.415 -7.882 0.000) 10.163 3.355 ( -7.507 -0.852 0.000) 7.555 3.600 ( 5.787 -1.086 0.000) 5.888 4.150 ( -3.251 -4.028 0.000) 5.176 4.220 ( -1.373 -1.697 0.000) 2.183 4.785 ( -3.731 1.167 0.000) 3.910 4.972 ( -3.126 -3.651 0.000) 4.807 8.716 ( 0.827 1.949 0.000) 2.117 8.848 ( 1.764 1.486 0.000) 2.306 8.994 ( 2.812 1.981 0.000) 3.440 9.271 ( 0.537 -2.732 0.000) 2.785 9.773 ( 0.900 0.601 0.000) 1.082 10.302 ( -3.637 0.459 0.000) 3.666 20.938 ( 10.531 -0.825 0.000) 10.563 21.334 ( 2.852 1.710 0.000) 3.325 21.983 ( -3.386 0.028 0.000) 3.386 22.138 ( -2.519 11.123 0.000) 11.404 22.809 ( -0.237 2.861 0.000) 2.870 22.911 ( 1.230 -0.002 0.000) 1.230 ======================= Grid point 38 (23/150) ======================= q-point: ( 0.25 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( -1.943 12.625 0.000) 12.773 1.533 ( 3.255 12.474 0.000) 12.892 1.747 ( -2.046 3.554 0.000) 4.101 1.877 ( -3.833 0.704 0.000) 3.897 1.890 ( -7.959 0.208 0.000) 7.962 2.001 ( -3.818 0.408 0.000) 3.839 2.308 ( 4.143 -4.333 0.000) 5.995 2.367 ( 9.227 8.622 0.000) 12.628 2.572 ( 4.364 1.380 0.000) 4.577 2.740 ( -0.083 -1.153 0.000) 1.156 2.812 ( 4.279 0.522 0.000) 4.311 3.175 ( -3.649 -0.222 0.000) 3.656 3.237 ( 4.052 -7.847 0.000) 8.831 3.710 ( 5.379 -1.527 0.000) 5.592 4.067 ( -4.804 -4.417 0.000) 6.526 4.199 ( -0.566 -1.344 0.000) 1.459 4.698 ( -4.905 -0.302 0.000) 4.914 4.879 ( -6.426 -4.561 0.000) 7.880 8.744 ( 2.010 2.017 0.000) 2.847 8.877 ( 0.889 1.600 0.000) 1.830 9.070 ( 4.872 2.618 0.000) 5.531 9.284 ( 0.601 -1.787 0.000) 1.886 9.803 ( 2.338 0.191 0.000) 2.346 10.208 ( -5.842 0.489 0.000) 5.862 21.193 ( 14.752 -0.310 0.000) 14.756 21.412 ( 5.200 2.305 0.000) 5.688 21.897 ( -5.250 -0.792 0.000) 5.309 22.064 ( -5.155 10.045 0.000) 11.291 22.812 ( 0.781 2.634 0.000) 2.748 22.935 ( 0.856 1.010 0.000) 1.324 ======================= Grid point 39 (24/150) ======================= q-point: ( 0.38 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 4.739 7.415 0.000) 8.800 1.600 ( 3.334 8.243 0.000) 8.892 1.669 ( -8.519 -2.748 0.000) 8.952 1.750 ( -3.664 4.702 0.000) 5.961 1.815 ( -1.764 1.858 0.000) 2.562 1.920 ( -4.473 2.427 0.000) 5.089 2.408 ( 6.085 -4.020 0.000) 7.293 2.532 ( 6.098 4.278 0.000) 7.449 2.644 ( 2.874 1.969 0.000) 3.484 2.739 ( 0.892 2.392 0.000) 2.553 2.871 ( 1.554 3.023 0.000) 3.399 3.019 ( -8.396 1.513 0.000) 8.531 3.411 ( 10.167 -8.107 0.000) 13.004 3.748 ( -3.519 -3.857 0.000) 5.222 4.029 ( 2.860 -3.584 0.000) 4.586 4.190 ( -1.057 -1.015 0.000) 1.465 4.620 ( -2.554 -2.677 0.000) 3.700 4.740 ( -7.437 -5.029 0.000) 8.978 8.790 ( 2.709 2.009 0.000) 3.373 8.875 ( -1.042 1.872 0.000) 2.143 9.167 ( 4.942 2.675 0.000) 5.619 9.284 ( -0.772 0.034 0.000) 0.773 9.866 ( 4.311 -0.394 0.000) 4.329 10.088 ( -6.522 -0.003 0.000) 6.522 21.456 ( 11.286 0.262 0.000) 11.289 21.531 ( 7.305 5.262 0.000) 9.003 21.793 ( -5.041 -1.977 0.000) 5.415 21.942 ( -7.516 8.045 0.000) 11.010 22.844 ( 2.464 2.316 0.000) 3.382 22.934 ( -1.049 1.527 0.000) 1.852 ======================= Grid point 40 (25/150) ======================= q-point: (-0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( -8.724 1.640 0.000) 8.877 1.475 ( 8.724 1.640 0.000) 8.877 1.677 ( -3.508 3.694 0.000) 5.094 1.677 ( 3.508 3.694 0.000) 5.094 1.840 ( -1.327 3.992 0.000) 4.207 1.840 ( 1.327 3.992 0.000) 4.207 2.523 ( -2.217 -2.620 0.000) 3.432 2.523 ( 2.217 -2.620 0.000) 3.432 2.730 ( -2.656 4.374 0.000) 5.117 2.730 ( 2.656 4.374 0.000) 5.117 2.899 ( -2.197 3.378 0.000) 4.029 2.899 ( 2.197 3.378 0.000) 4.029 3.605 ( -9.538 -6.693 0.000) 11.652 3.605 ( 9.538 -6.693 0.000) 11.652 4.130 ( -5.313 -1.695 0.000) 5.577 4.130 ( 5.313 -1.695 0.000) 5.577 4.626 ( -2.283 -4.547 0.000) 5.088 4.626 ( 2.283 -4.547 0.000) 5.088 8.841 ( -2.370 1.985 0.000) 3.091 8.841 ( 2.370 1.985 0.000) 3.091 9.247 ( -2.364 1.812 0.000) 2.979 9.247 ( 2.364 1.812 0.000) 2.979 9.966 ( -5.938 -0.514 0.000) 5.960 9.966 ( 5.938 -0.514 0.000) 5.960 21.601 ( -0.715 2.974 0.000) 3.059 21.601 ( 0.715 2.974 0.000) 3.059 21.790 ( -2.428 3.038 0.000) 3.889 21.790 ( 2.428 3.038 0.000) 3.889 22.896 ( -1.538 1.877 0.000) 2.427 22.896 ( 1.538 1.877 0.000) 2.427 ======================= Grid point 45 (26/150) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( 0.000 7.926 0.000) 7.926 1.706 ( 0.000 9.400 0.000) 9.400 1.900 ( 0.000 0.086 0.000) 0.086 1.917 ( 0.000 -3.258 0.000) 3.258 2.078 ( 0.000 1.347 0.000) 1.347 2.128 ( 0.000 -1.993 0.000) 1.993 2.157 ( 0.000 -0.618 0.000) 0.618 2.285 ( 0.000 6.708 0.000) 6.708 2.468 ( 0.000 -0.903 0.000) 0.903 2.599 ( 0.000 -2.254 0.000) 2.254 2.701 ( 0.000 -1.716 0.000) 1.716 2.861 ( 0.000 -3.978 0.000) 3.978 3.426 ( 0.000 -1.558 0.000) 1.558 3.518 ( 0.000 0.643 0.000) 0.643 4.125 ( 0.000 -1.503 0.000) 1.503 4.220 ( 0.000 -0.168 0.000) 0.168 4.845 ( 0.000 0.564 0.000) 0.564 4.960 ( 0.000 -1.015 0.000) 1.015 8.734 ( 0.000 0.627 0.000) 0.627 8.850 ( 0.000 0.620 0.000) 0.620 8.987 ( 0.000 0.524 0.000) 0.524 9.223 ( 0.000 -1.173 0.000) 1.173 9.774 ( 0.000 0.216 0.000) 0.216 10.343 ( 0.000 0.152 0.000) 0.152 20.821 ( 0.000 -0.255 0.000) 0.255 21.321 ( 0.000 0.266 0.000) 0.266 22.022 ( 0.000 0.136 0.000) 0.136 22.326 ( 0.000 4.514 0.000) 4.514 22.816 ( 0.000 -0.928 0.000) 0.928 22.929 ( 0.000 1.819 0.000) 1.819 ======================= Grid point 46 (27/150) ======================= q-point: ( 0.12 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( -5.463 7.989 0.000) 9.678 1.716 ( 0.719 8.539 0.000) 8.569 1.879 ( -2.305 1.244 0.000) 2.620 1.896 ( -2.906 -2.894 0.000) 4.101 2.026 ( -5.382 0.155 0.000) 5.384 2.044 ( -3.247 -2.008 0.000) 3.817 2.192 ( 1.290 -1.632 0.000) 2.080 2.365 ( 6.717 6.211 0.000) 9.149 2.497 ( 3.322 -0.773 0.000) 3.411 2.672 ( 5.375 -1.006 0.000) 5.468 2.705 ( 1.819 -1.882 0.000) 2.617 2.937 ( 6.886 -3.664 0.000) 7.800 3.333 ( -7.092 -0.861 0.000) 7.144 3.592 ( 5.244 -0.063 0.000) 5.244 4.092 ( -3.453 -1.588 0.000) 3.800 4.206 ( -1.109 -0.086 0.000) 1.113 4.813 ( -3.367 1.247 0.000) 3.591 4.914 ( -4.560 -1.906 0.000) 4.942 8.742 ( 0.923 0.660 0.000) 1.135 8.869 ( 1.666 0.564 0.000) 1.759 9.023 ( 3.559 0.823 0.000) 3.653 9.230 ( 0.710 -1.208 0.000) 1.401 9.781 ( 0.748 0.188 0.000) 0.772 10.308 ( -3.535 0.176 0.000) 3.539 20.925 ( 10.300 -0.383 0.000) 10.307 21.352 ( 3.156 0.360 0.000) 3.176 21.983 ( -3.836 0.013 0.000) 3.836 22.296 ( -3.181 4.279 0.000) 5.331 22.819 ( 0.466 -0.484 0.000) 0.672 22.945 ( 1.438 1.733 0.000) 2.252 ======================= Grid point 47 (28/150) ======================= q-point: ( 0.25 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( -5.074 6.790 0.000) 8.477 1.725 ( -0.172 6.488 0.000) 6.490 1.774 ( -7.915 -0.753 0.000) 7.950 1.834 ( -3.338 -3.612 0.000) 4.919 1.927 ( -3.975 3.479 0.000) 5.283 2.013 ( -0.887 -0.642 0.000) 1.094 2.233 ( 3.668 -2.408 0.000) 4.388 2.501 ( 6.647 5.039 0.000) 8.341 2.575 ( 4.147 -1.916 0.000) 4.568 2.731 ( 3.222 1.170 0.000) 3.428 2.810 ( 5.932 -1.097 0.000) 6.032 3.098 ( 9.563 -3.382 0.000) 10.143 3.181 ( -8.543 -0.715 0.000) 8.573 3.692 ( 4.543 -0.416 0.000) 4.562 4.004 ( -4.911 -1.696 0.000) 5.196 4.192 ( -0.211 0.095 0.000) 0.232 4.719 ( -6.159 1.914 0.000) 6.450 4.799 ( -7.126 -3.256 0.000) 7.835 8.771 ( 2.037 0.698 0.000) 2.153 8.899 ( 1.063 0.569 0.000) 1.206 9.112 ( 5.394 1.388 0.000) 5.570 9.251 ( 1.478 -1.149 0.000) 1.872 9.805 ( 1.932 0.059 0.000) 1.933 10.214 ( -6.071 0.127 0.000) 6.072 21.179 ( 14.906 -0.561 0.000) 14.917 21.443 ( 6.391 0.775 0.000) 6.438 21.886 ( -5.989 -0.291 0.000) 5.996 22.204 ( -6.352 3.676 0.000) 7.339 22.838 ( 1.525 0.391 0.000) 1.574 22.971 ( 0.945 1.567 0.000) 1.829 ======================= Grid point 48 (29/150) ======================= q-point: ( 0.38 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( -0.503 3.929 0.000) 3.961 1.616 ( -7.742 -1.881 0.000) 7.967 1.710 ( -1.032 3.363 0.000) 3.517 1.760 ( -3.817 -2.022 0.000) 4.319 1.901 ( 0.951 4.692 0.000) 4.788 1.985 ( -2.116 2.044 0.000) 2.942 2.338 ( 6.910 -2.412 0.000) 7.319 2.558 ( -1.411 -0.167 0.000) 1.421 2.677 ( 6.585 1.013 0.000) 6.662 2.807 ( 3.838 3.749 0.000) 5.365 2.887 ( 1.676 -1.540 0.000) 2.276 3.023 ( -7.230 -0.362 0.000) 7.239 3.296 ( 10.969 -3.070 0.000) 11.391 3.692 ( -6.242 -1.608 0.000) 6.445 3.985 ( 4.714 -0.962 0.000) 4.812 4.187 ( -1.069 0.220 0.000) 1.091 4.602 ( -5.026 0.556 0.000) 5.057 4.659 ( -6.829 -2.901 0.000) 7.420 8.817 ( 2.704 0.710 0.000) 2.795 8.900 ( -0.902 0.654 0.000) 1.114 9.212 ( 4.540 1.530 0.000) 4.791 9.278 ( 0.935 -0.518 0.000) 1.069 9.860 ( 3.908 -0.187 0.000) 3.913 10.086 ( -7.015 -0.097 0.000) 7.016 21.440 ( 11.145 -0.713 0.000) 11.168 21.608 ( 10.976 2.098 0.000) 11.174 21.762 ( -6.627 -0.977 0.000) 6.699 22.054 ( -9.312 2.896 0.000) 9.752 22.879 ( 2.698 1.010 0.000) 2.881 22.971 ( -1.039 1.418 0.000) 1.758 ======================= Grid point 49 (30/150) ======================= q-point: (-0.50 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.494 ( -4.438 0.367 0.000) 4.453 1.494 ( 4.438 0.367 0.000) 4.453 1.709 ( -1.205 0.581 0.000) 1.337 1.709 ( 1.205 0.581 0.000) 1.337 1.938 ( -1.016 3.602 0.000) 3.743 1.938 ( 1.016 3.602 0.000) 3.743 2.474 ( -5.081 -1.646 0.000) 5.341 2.474 ( 5.081 -1.646 0.000) 5.341 2.797 ( -4.380 2.098 0.000) 4.856 2.797 ( 4.380 2.098 0.000) 4.856 2.925 ( -2.846 -0.148 0.000) 2.850 2.925 ( 2.846 -0.148 0.000) 2.850 3.511 ( -11.070 -2.511 0.000) 11.351 3.511 ( 11.070 -2.511 0.000) 11.351 4.115 ( -6.541 -0.194 0.000) 6.544 4.115 ( 6.541 -0.194 0.000) 6.544 4.567 ( -1.675 -1.423 0.000) 2.198 4.567 ( 1.675 -1.423 0.000) 2.198 8.868 ( -2.343 0.699 0.000) 2.445 8.868 ( 2.343 0.699 0.000) 2.445 9.273 ( -1.398 0.712 0.000) 1.569 9.273 ( 1.398 0.712 0.000) 1.569 9.957 ( -6.110 -0.295 0.000) 6.117 9.957 ( 6.110 -0.295 0.000) 6.117 21.614 ( -6.171 -0.175 0.000) 6.174 21.614 ( 6.171 -0.175 0.000) 6.174 21.849 ( -10.758 1.818 0.000) 10.910 21.849 ( 10.758 1.818 0.000) 10.910 22.933 ( -2.440 1.276 0.000) 2.754 22.933 ( 2.440 1.276 0.000) 2.754 ======================= Grid point 99 (31/150) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.247 ( 0.000 0.000 12.792) 12.792 0.360 ( 0.000 0.000 18.515) 18.515 0.624 ( 0.000 0.000 31.851) 31.851 1.311 ( 0.000 0.000 -3.116) 3.116 1.699 ( 0.000 0.000 -1.607) 1.607 1.784 ( 0.000 0.000 3.299) 3.299 2.337 ( 0.000 0.000 -1.729) 1.729 2.405 ( 0.000 0.000 1.623) 1.623 2.425 ( 0.000 0.000 -1.028) 1.028 2.763 ( 0.000 0.000 0.411) 0.411 2.818 ( 0.000 0.000 -2.322) 2.322 3.389 ( 0.000 0.000 3.394) 3.394 3.410 ( 0.000 0.000 -5.423) 5.423 3.905 ( 0.000 0.000 0.857) 0.857 4.524 ( 0.000 0.000 -0.774) 0.774 4.624 ( 0.000 0.000 5.522) 5.522 4.680 ( 0.000 0.000 -2.828) 2.828 5.206 ( 0.000 0.000 -0.118) 0.118 8.630 ( 0.000 0.000 1.461) 1.461 8.760 ( 0.000 0.000 -0.003) 0.003 8.775 ( 0.000 0.000 -0.125) 0.125 9.056 ( 0.000 0.000 -2.307) 2.307 10.138 ( 0.000 0.000 2.046) 2.046 10.418 ( 0.000 0.000 -0.445) 0.445 20.863 ( 0.000 0.000 -0.014) 0.014 20.931 ( 0.000 0.000 5.003) 5.003 21.033 ( 0.000 0.000 -1.596) 1.596 21.955 ( 0.000 0.000 -3.738) 3.738 22.603 ( 0.000 0.000 1.719) 1.719 22.929 ( 0.000 0.000 -1.232) 1.232 ======================= Grid point 100 (32/150) ======================= q-point: ( 0.12 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 14.853 0.000 12.290) 19.278 0.566 ( 13.901 0.000 14.171) 19.850 0.799 ( 19.982 0.000 20.593) 28.694 1.408 ( 9.353 0.000 -2.900) 9.792 1.715 ( 1.563 0.000 -1.266) 2.011 1.747 ( -3.670 0.000 3.890) 5.348 2.293 ( -4.386 0.000 -1.547) 4.650 2.404 ( -2.126 0.000 -1.019) 2.357 2.408 ( 0.008 0.000 -2.350) 2.350 2.768 ( -0.485 0.000 -0.595) 0.768 2.799 ( -1.372 0.000 1.844) 2.298 3.275 ( -6.496 0.000 -3.002) 7.157 3.530 ( 7.528 0.000 1.980) 7.784 3.932 ( 2.546 0.000 0.276) 2.561 4.506 ( -1.057 0.000 4.365) 4.491 4.525 ( 0.050 0.000 -1.109) 1.110 4.957 ( 9.659 0.000 -3.987) 10.450 5.194 ( -1.202 0.000 0.607) 1.346 8.567 ( -1.410 0.000 3.138) 3.440 8.766 ( -0.940 0.000 -0.163) 0.954 8.929 ( 9.045 0.000 -8.485) 12.402 9.058 ( 0.297 0.000 -2.174) 2.194 10.069 ( -17.474 0.000 18.554) 25.487 10.131 ( -0.817 0.000 1.937) 2.102 20.700 ( -3.264 0.000 2.809) 4.306 20.853 ( -0.948 0.000 -0.095) 0.953 21.502 ( 13.174 0.000 -14.977) 19.946 21.941 ( -1.454 0.000 -4.534) 4.762 22.876 ( 15.307 0.000 -9.452) 17.990 22.939 ( 1.082 0.000 -0.911) 1.415 ======================= Grid point 101 (33/150) ======================= q-point: ( 0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 12.376 0.000 13.714) 18.473 0.851 ( 17.565 0.000 7.117) 18.952 1.251 ( 24.624 0.000 10.757) 26.871 1.599 ( 3.110 0.000 -0.667) 3.181 1.678 ( 2.945 0.000 3.265) 4.396 1.744 ( 0.740 0.000 -0.356) 0.821 2.186 ( -6.037 0.000 -1.330) 6.182 2.348 ( -3.593 0.000 -1.131) 3.767 2.397 ( -1.436 0.000 -4.015) 4.264 2.701 ( -7.116 0.000 -2.206) 7.450 2.779 ( -0.406 0.000 3.813) 3.835 3.152 ( -6.364 0.000 -2.483) 6.831 3.702 ( 10.316 0.000 3.696) 10.959 3.991 ( 3.314 0.000 -0.609) 3.370 4.520 ( 1.468 0.000 2.564) 2.955 4.525 ( -0.104 0.000 -1.821) 1.824 5.054 ( 2.124 0.000 2.740) 3.467 5.163 ( -1.923 0.000 2.457) 3.120 8.571 ( 1.295 0.000 1.382) 1.894 8.739 ( -1.797 0.000 -0.228) 1.811 9.051 ( 4.043 0.000 -7.064) 8.139 9.068 ( 0.734 0.000 -1.923) 2.058 9.892 ( -2.955 0.000 12.292) 12.642 10.104 ( -2.081 0.000 1.782) 2.740 20.690 ( 0.970 0.000 -0.705) 1.199 20.828 ( -1.631 0.000 -0.332) 1.664 21.638 ( 4.141 0.000 -10.550) 11.334 21.901 ( -2.665 0.000 -6.348) 6.885 22.968 ( 1.888 0.000 -0.230) 1.902 23.043 ( 3.760 0.000 -3.353) 5.038 ======================= Grid point 102 (34/150) ======================= q-point: ( 0.38 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 12.545 0.000 9.639) 15.820 1.182 ( 16.522 0.000 4.319) 17.077 1.480 ( -8.916 0.000 5.521) 10.487 1.669 ( 4.219 0.000 3.636) 5.570 1.733 ( 11.042 0.000 2.797) 11.391 1.879 ( 10.823 0.000 -1.493) 10.925 2.106 ( -1.294 0.000 -1.372) 1.887 2.272 ( -4.213 0.000 -1.413) 4.444 2.344 ( -4.050 0.000 -2.980) 5.029 2.501 ( -13.063 0.000 -1.669) 13.169 2.801 ( 3.037 0.000 3.227) 4.432 3.024 ( -7.000 0.000 -0.169) 7.002 3.901 ( 9.417 0.000 2.676) 9.789 4.043 ( 1.591 0.000 -0.875) 1.816 4.523 ( 0.047 0.000 -1.994) 1.995 4.539 ( 0.251 0.000 1.124) 1.151 5.075 ( 0.692 0.000 5.500) 5.543 5.125 ( -1.931 0.000 4.556) 4.948 8.606 ( 2.184 0.000 0.471) 2.234 8.699 ( -2.362 0.000 -0.203) 2.371 9.085 ( 0.985 0.000 -1.906) 2.145 9.097 ( 1.099 0.000 -4.192) 4.334 9.899 ( 2.758 0.000 6.284) 6.862 10.049 ( -3.584 0.000 2.010) 4.109 20.718 ( 1.798 0.000 -1.329) 2.236 20.793 ( -1.950 0.000 -0.701) 2.072 21.707 ( 3.398 0.000 -9.455) 10.047 21.842 ( -3.407 0.000 -8.075) 8.764 23.008 ( 2.182 0.000 0.363) 2.212 23.070 ( -0.292 0.000 -0.054) 0.297 ======================= Grid point 103 (35/150) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( -10.788 0.000 6.680) 12.689 1.273 ( 10.788 0.000 6.680) 12.689 1.488 ( -13.165 0.000 3.319) 13.577 1.488 ( 13.165 0.000 3.319) 13.577 2.004 ( -1.500 0.000 -1.751) 2.306 2.004 ( 1.500 0.000 -1.751) 2.306 2.161 ( -8.284 0.000 -0.143) 8.285 2.161 ( 8.284 0.000 -0.143) 8.285 2.294 ( -2.024 0.000 -0.606) 2.112 2.294 ( 2.024 0.000 -0.606) 2.112 2.893 ( -6.110 0.000 1.655) 6.330 2.893 ( 6.110 0.000 1.655) 6.330 4.030 ( -3.371 0.000 0.469) 3.404 4.030 ( 3.371 0.000 0.469) 3.404 4.531 ( -0.156 0.000 -0.716) 0.733 4.531 ( 0.156 0.000 -0.716) 0.733 5.093 ( -0.324 0.000 5.846) 5.855 5.093 ( 0.324 0.000 5.846) 5.855 8.651 ( -2.488 0.000 0.006) 2.488 8.651 ( 2.488 0.000 0.006) 2.488 9.101 ( -0.187 0.000 -2.517) 2.524 9.101 ( 0.187 0.000 -2.517) 2.524 9.972 ( -4.081 0.000 3.218) 5.197 9.972 ( 4.081 0.000 3.218) 5.197 20.755 ( -1.680 0.000 -1.116) 2.016 20.755 ( 1.680 0.000 -1.116) 2.016 21.774 ( -3.445 0.000 -9.048) 9.682 21.774 ( 3.445 0.000 -9.048) 9.682 23.048 ( -0.980 0.000 0.606) 1.153 23.048 ( 0.980 0.000 0.606) 1.153 ======================= Grid point 108 (36/150) ======================= q-point: ( 0.00 0.09 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( 0.000 11.213 12.338) 16.672 0.465 ( 0.000 16.746 6.778) 18.066 0.850 ( 0.000 19.311 22.880) 29.940 1.358 ( 0.000 4.648 -2.885) 5.471 1.724 ( 0.000 2.458 -1.508) 2.883 1.808 ( 0.000 2.278 2.770) 3.586 2.357 ( 0.000 1.702 -1.554) 2.305 2.392 ( 0.000 -1.366 1.606) 2.109 2.485 ( 0.000 1.791 0.914) 2.011 2.745 ( 0.000 -1.836 0.431) 1.886 2.786 ( 0.000 1.973 -4.136) 4.583 3.370 ( 0.000 -1.925 3.415) 3.921 3.408 ( 0.000 -1.592 -5.943) 6.152 3.865 ( 0.000 -4.014 0.968) 4.129 4.478 ( 0.000 -4.206 -0.987) 4.320 4.484 ( 0.000 -6.952 6.606) 9.590 4.695 ( 0.000 1.258 -2.848) 3.114 5.250 ( 0.000 -1.512 -5.744) 5.940 8.606 ( 0.000 0.390 4.475) 4.492 8.750 ( 0.000 -0.011 0.220) 0.220 8.812 ( 0.000 2.632 -0.306) 2.650 9.197 ( 0.000 7.265 -10.064) 12.412 9.961 ( 0.000 -9.433 12.461) 15.629 10.383 ( 0.000 -1.762 1.226) 2.146 20.820 ( 0.000 7.586 3.562) 8.380 20.927 ( 0.000 -0.463 5.024) 5.046 21.488 ( 0.000 17.642 -15.121) 23.236 21.957 ( 0.000 0.199 -3.773) 3.778 22.557 ( 0.000 -0.857 2.281) 2.437 22.971 ( 0.000 1.189 -4.371) 4.530 ======================= Grid point 109 (37/150) ======================= q-point: ( 0.12 0.09 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( 12.001 2.664 11.674) 16.953 0.684 ( 9.936 10.553 13.049) 19.503 1.011 ( 16.970 17.955 14.627) 28.711 1.437 ( 7.468 2.968 -2.750) 8.493 1.738 ( 0.707 2.146 -0.308) 2.280 1.778 ( -2.257 3.024 2.538) 4.547 2.314 ( -4.254 1.519 -1.073) 4.643 2.395 ( 0.160 -1.150 -1.914) 2.239 2.487 ( -1.141 5.209 -0.333) 5.343 2.723 ( -1.898 -3.234 1.217) 3.942 2.772 ( -0.777 -0.038 -0.991) 1.260 3.266 ( -6.517 -1.282 -2.920) 7.256 3.512 ( 7.071 -2.167 1.568) 7.560 3.892 ( 2.649 -3.863 0.445) 4.705 4.426 ( -1.089 -5.854 3.494) 6.904 4.497 ( 0.207 -3.465 0.665) 3.535 4.837 ( 8.427 -5.716 -1.630) 10.312 5.227 ( -2.224 -1.310 -2.834) 3.833 8.583 ( -0.678 1.791 3.181) 3.712 8.771 ( -0.090 0.389 -0.182) 0.438 8.870 ( 5.625 -0.805 -1.360) 5.843 9.193 ( -0.412 6.712 -8.804) 11.078 9.922 ( -3.395 -6.088 13.306) 15.021 10.251 ( -8.303 4.026 2.920) 9.679 20.770 ( -1.425 7.877 1.653) 8.174 20.965 ( 0.762 6.958 1.372) 7.132 21.574 ( 5.224 5.986 -12.184) 14.546 21.940 ( -1.698 -0.071 -4.491) 4.801 22.718 ( 11.359 -7.665 -0.393) 13.709 22.989 ( 1.689 0.433 -3.786) 4.169 ======================= Grid point 110 (38/150) ======================= q-point: ( 0.25 0.09 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 17.242 -1.860 8.267) 19.211 0.878 ( 11.349 7.018 12.392) 18.210 1.397 ( 20.971 12.867 7.762) 25.799 1.588 ( 4.850 -0.580 -1.962) 5.264 1.690 ( -1.825 1.947 4.588) 5.308 1.792 ( 1.803 3.687 -0.448) 4.128 2.213 ( -5.462 1.859 -0.845) 5.831 2.385 ( -2.033 -0.088 -3.616) 4.150 2.430 ( -3.460 6.438 -1.906) 7.554 2.694 ( -3.997 -1.754 -0.111) 4.366 2.733 ( -1.180 -1.953 2.279) 3.225 3.140 ( -6.567 -1.289 -2.465) 7.132 3.676 ( 9.913 -2.765 3.261) 10.796 3.955 ( 3.551 -3.479 -0.454) 4.991 4.430 ( 0.748 -6.795 1.587) 7.018 4.502 ( 0.365 -3.503 0.794) 3.611 4.945 ( 3.285 -7.250 1.304) 8.065 5.173 ( -3.170 -1.669 1.589) 3.919 8.592 ( 1.394 2.049 1.455) 2.874 8.754 ( -1.456 1.414 -0.238) 2.044 8.974 ( 4.765 -2.025 -1.871) 5.505 9.181 ( -0.898 5.194 -6.073) 8.041 9.877 ( -0.510 -0.994 10.059) 10.121 10.139 ( -4.214 2.558 2.013) 5.324 20.776 ( 1.481 8.534 -0.677) 8.688 20.954 ( -1.506 10.793 -0.160) 10.899 21.648 ( 2.958 1.015 -9.461) 9.964 21.895 ( -2.879 -0.527 -6.163) 6.822 22.880 ( 5.618 -7.271 0.263) 9.193 23.024 ( 1.585 -1.716 -1.530) 2.793 ======================= Grid point 111 (39/150) ======================= q-point: ( 0.38 0.09 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 12.080 3.686 8.696) 15.334 1.162 ( 17.078 -0.995 5.098) 17.851 1.496 ( -8.246 2.011 4.216) 9.477 1.680 ( -5.267 0.254 2.177) 5.705 1.798 ( 16.250 4.933 2.053) 17.106 1.866 ( 8.047 0.856 0.038) 8.092 2.142 ( -1.507 2.018 -0.487) 2.565 2.315 ( -3.268 4.306 -1.426) 5.591 2.382 ( -2.602 4.254 -3.677) 6.196 2.528 ( -11.444 2.695 -1.720) 11.882 2.770 ( 3.876 -2.502 3.647) 5.881 3.009 ( -7.159 -1.456 0.102) 7.306 3.867 ( 9.054 -3.508 2.063) 9.926 4.011 ( 1.749 -3.097 -0.778) 3.641 4.440 ( 0.325 -6.779 -0.316) 6.794 4.509 ( 0.091 -3.856 1.362) 4.090 4.984 ( 1.190 -6.962 3.114) 7.719 5.114 ( -2.781 -2.801 4.747) 6.174 8.629 ( 2.241 2.161 0.485) 3.151 8.719 ( -2.147 1.924 -0.217) 2.891 9.052 ( 3.528 -0.693 -1.889) 4.062 9.156 ( -1.651 3.248 -3.570) 5.101 9.904 ( 3.043 0.471 5.588) 6.380 10.063 ( -4.016 1.124 2.075) 4.658 20.814 ( 2.342 9.368 -1.424) 9.761 20.916 ( -2.260 11.440 -0.614) 11.677 21.702 ( 2.928 -0.422 -8.956) 9.432 21.833 ( -3.438 -0.768 -7.681) 8.450 22.957 ( 2.842 -4.773 0.362) 5.567 23.040 ( 0.078 -2.548 0.643) 2.629 ======================= Grid point 112 (40/150) ======================= q-point: (-0.50 0.09 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( -0.000 2.140 5.789) 6.171 1.324 ( 0.000 4.328 6.286) 7.632 1.459 ( -0.000 -1.882 2.461) 3.098 1.486 ( 0.000 -0.342 4.230) 4.244 1.965 ( 0.000 -2.936 -2.455) 3.827 1.986 ( -0.000 -2.634 -1.252) 2.916 2.206 ( -0.000 6.070 0.331) 6.079 2.245 ( 0.000 6.779 2.173) 7.119 2.338 ( -0.000 5.299 -2.766) 5.977 2.364 ( 0.000 5.020 -1.774) 5.324 2.862 ( -0.000 -2.140 1.657) 2.706 2.884 ( 0.000 -1.387 2.528) 2.884 3.983 ( 0.000 -4.122 -0.326) 4.135 4.008 ( -0.000 -2.835 0.572) 2.892 4.445 ( 0.000 -6.406 -0.567) 6.431 4.506 ( -0.000 -3.988 1.192) 4.162 4.997 ( -0.000 -6.752 3.386) 7.554 5.083 ( 0.000 -3.508 6.253) 7.170 8.674 ( 0.000 2.167 -0.009) 2.167 8.674 ( -0.000 2.163 -0.008) 2.163 9.102 ( 0.000 0.760 -2.721) 2.825 9.124 ( -0.000 1.699 -1.815) 2.487 9.968 ( -0.000 0.336 2.597) 2.618 9.992 ( 0.000 1.121 3.532) 3.705 20.851 ( 0.000 9.673 -1.899) 9.857 20.880 ( -0.000 11.533 -0.392) 11.539 21.754 ( -0.000 -1.564 -9.409) 9.538 21.776 ( 0.000 -0.111 -7.851) 7.851 22.988 ( 0.000 -4.271 -0.004) 4.271 23.036 ( -0.000 -2.287 1.579) 2.779 ======================= Grid point 117 (41/150) ======================= q-point: ( 0.00 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 0.000 16.935 2.485) 17.117 0.816 ( 0.000 18.045 3.812) 18.443 1.279 ( 0.000 22.604 15.170) 27.223 1.485 ( 0.000 7.934 -2.337) 8.271 1.787 ( 0.000 3.788 -1.529) 4.085 1.873 ( 0.000 4.148 2.133) 4.664 2.352 ( 0.000 -2.583 1.571) 3.023 2.367 ( 0.000 -1.769 -2.260) 2.870 2.507 ( 0.000 2.611 3.660) 4.496 2.692 ( 0.000 -3.495 0.498) 3.530 2.878 ( 0.000 4.237 -5.577) 7.004 3.309 ( 0.000 -4.412 3.529) 5.650 3.365 ( 0.000 -1.410 -4.365) 4.587 3.753 ( 0.000 -6.902 1.246) 7.014 4.376 ( 0.000 -5.783 -1.322) 5.932 4.376 ( 0.000 -4.637 2.131) 5.103 4.724 ( 0.000 1.538 -3.145) 3.501 5.155 ( 0.000 -6.576 -5.243) 8.410 8.643 ( 0.000 2.731 3.988) 4.833 8.764 ( 0.000 1.325 0.455) 1.401 8.868 ( 0.000 2.911 -0.436) 2.944 9.278 ( 0.000 1.423 -8.104) 8.228 9.851 ( 0.000 -2.683 10.219) 10.566 10.353 ( 0.000 -1.302 0.618) 1.441 20.914 ( 0.000 -0.782 5.083) 5.143 21.055 ( 0.000 13.515 2.411) 13.728 21.707 ( 0.000 8.113 -4.804) 9.429 21.962 ( 0.000 0.347 -3.867) 3.882 22.597 ( 0.000 4.236 -0.812) 4.313 22.961 ( 0.000 -1.736 -3.537) 3.940 ======================= Grid point 118 (42/150) ======================= q-point: ( 0.12 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 1.325 14.587 3.469) 15.052 0.944 ( 6.626 14.778 8.539) 18.309 1.403 ( 11.714 19.303 9.161) 24.367 1.531 ( 4.453 7.191 -1.599) 8.608 1.796 ( -0.086 3.643 0.183) 3.648 1.858 ( -0.568 4.807 1.502) 5.068 2.312 ( -4.105 -2.174 0.455) 4.667 2.369 ( 0.480 -1.743 -2.687) 3.239 2.536 ( 2.382 1.542 3.947) 4.861 2.688 ( -1.332 -1.776 -0.446) 2.264 2.830 ( -3.653 4.626 -3.577) 6.895 3.231 ( -5.863 -1.516 -2.034) 6.389 3.441 ( 6.041 -4.789 1.267) 7.812 3.790 ( 3.438 -6.064 1.099) 7.057 4.316 ( -2.612 -5.051 1.433) 5.865 4.401 ( 0.274 -5.746 0.680) 5.793 4.767 ( 3.191 -2.046 -2.639) 4.619 5.141 ( -1.575 -6.126 -3.380) 7.172 8.634 ( -0.254 3.045 2.939) 4.240 8.786 ( 1.219 1.301 0.262) 1.802 8.895 ( 2.955 2.391 -0.290) 3.813 9.272 ( -0.589 1.675 -7.291) 7.504 9.849 ( 0.039 -1.860 9.483) 9.664 10.289 ( -5.538 0.566 1.094) 5.673 20.929 ( 1.732 5.015 1.436) 5.496 21.118 ( 4.907 10.120 2.646) 11.554 21.699 ( -0.681 6.899 -5.104) 8.609 21.939 ( -2.265 0.059 -4.401) 4.950 22.651 ( 4.971 0.612 0.153) 5.010 22.968 ( 0.709 -1.948 -2.654) 3.368 ======================= Grid point 119 (43/150) ======================= q-point: ( 0.25 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 12.460 5.872 4.463) 14.479 1.075 ( 7.775 12.095 9.793) 17.397 1.589 ( 4.379 1.851 -2.108) 5.201 1.671 ( 6.907 10.115 2.247) 12.452 1.780 ( 2.607 8.760 6.261) 11.079 1.868 ( 0.660 4.054 -0.081) 4.108 2.218 ( -4.649 -1.271 0.660) 4.865 2.384 ( 0.842 -0.433 -4.326) 4.428 2.547 ( -2.356 2.874 -0.463) 3.746 2.656 ( -0.100 0.916 2.170) 2.357 2.767 ( -3.431 4.245 -0.976) 5.545 3.109 ( -6.662 -1.263 -1.924) 7.048 3.586 ( 8.838 -6.357 2.122) 11.091 3.868 ( 4.264 -4.903 0.460) 6.514 4.288 ( -0.528 -6.879 1.722) 7.111 4.401 ( -0.091 -6.245 1.650) 6.460 4.814 ( 1.606 -5.916 -1.023) 6.215 5.091 ( -3.573 -5.864 0.257) 6.871 8.646 ( 1.437 3.111 1.486) 3.736 8.791 ( -0.601 2.249 -0.155) 2.333 8.973 ( 4.753 1.552 -0.371) 5.014 9.253 ( -1.484 2.200 -5.230) 5.864 9.863 ( 1.584 -0.482 7.221) 7.408 10.180 ( -5.363 1.481 1.418) 5.741 20.979 ( 3.325 9.989 -1.529) 10.639 21.190 ( 2.110 12.216 1.156) 12.451 21.688 ( -0.287 3.545 -6.010) 6.983 21.883 ( -3.388 -0.521 -5.448) 6.436 22.760 ( 5.779 -3.580 1.174) 6.898 22.982 ( 0.507 -2.383 -0.868) 2.586 ======================= Grid point 120 (44/150) ======================= q-point: ( 0.38 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( 15.268 1.098 3.253) 15.649 1.248 ( 10.151 8.576 7.397) 15.209 1.556 ( -6.576 3.555 1.074) 7.552 1.692 ( -5.773 1.525 2.749) 6.574 1.800 ( 2.190 -1.801 -0.114) 2.837 1.966 ( 3.018 2.866 0.064) 4.162 2.201 ( 5.679 6.865 2.936) 9.381 2.404 ( 1.569 2.872 -4.521) 5.581 2.496 ( -2.221 6.049 -3.640) 7.401 2.608 ( -6.975 5.218 -0.555) 8.729 2.746 ( 2.937 1.467 4.366) 5.463 2.977 ( -7.083 -1.250 1.225) 7.296 3.758 ( 8.378 -7.401 0.515) 11.191 3.930 ( 1.400 -4.899 -0.513) 5.121 4.290 ( 0.813 -7.646 1.216) 7.785 4.399 ( -0.226 -6.580 2.961) 7.219 4.836 ( 0.910 -7.589 0.387) 7.653 5.014 ( -4.028 -6.763 3.306) 8.538 8.683 ( 2.319 3.130 0.483) 3.926 8.768 ( -1.707 2.891 -0.251) 3.367 9.064 ( 4.555 1.740 -0.911) 4.961 9.214 ( -2.591 2.504 -2.941) 4.651 9.913 ( 3.517 0.221 4.478) 5.698 10.084 ( -4.725 0.896 1.816) 5.140 21.048 ( 3.604 12.697 -2.708) 13.473 21.197 ( -1.081 15.744 0.337) 15.785 21.694 ( 0.958 -0.210 -7.497) 7.561 21.817 ( -3.230 -0.522 -5.928) 6.771 22.857 ( 4.078 -4.319 0.779) 5.991 22.983 ( -0.387 -2.904 0.843) 3.048 ======================= Grid point 121 (45/150) ======================= q-point: (-0.50 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( -0.000 2.346 2.070) 3.129 1.422 ( 0.000 4.155 2.779) 4.999 1.451 ( -0.000 2.170 2.564) 3.359 1.503 ( 0.000 3.354 6.952) 7.719 1.893 ( 0.000 -4.005 -1.715) 4.357 1.917 ( -0.000 -3.888 -0.351) 3.904 2.375 ( -0.000 9.400 -0.417) 9.409 2.395 ( 0.000 6.880 -1.206) 6.985 2.458 ( 0.000 4.453 -3.913) 5.928 2.493 ( 0.000 10.042 -0.652) 10.063 2.833 ( -0.000 -0.122 3.306) 3.308 2.853 ( 0.000 -1.152 4.201) 4.356 3.870 ( -0.000 -7.036 -1.545) 7.203 3.916 ( 0.000 -6.509 -0.079) 6.510 4.308 ( 0.000 -6.649 0.917) 6.712 4.392 ( -0.000 -6.924 3.713) 7.857 4.848 ( 0.000 -7.784 0.438) 7.797 4.966 ( -0.000 -7.733 4.988) 9.202 8.729 ( 0.000 3.101 -0.064) 3.101 8.729 ( -0.000 3.164 -0.053) 3.165 9.131 ( 0.000 2.061 -2.296) 3.085 9.166 ( -0.000 2.477 -0.883) 2.630 9.979 ( -0.000 0.620 2.109) 2.199 10.008 ( 0.000 0.321 3.248) 3.264 21.094 ( 0.000 13.503 -3.526) 13.956 21.175 ( -0.000 17.074 0.686) 17.088 21.712 ( -0.000 -2.643 -9.139) 9.513 21.778 ( 0.000 0.550 -5.108) 5.137 22.902 ( 0.000 -3.848 -0.292) 3.859 22.974 ( 0.000 -3.395 2.176) 4.032 ======================= Grid point 126 (46/150) ======================= q-point: ( 0.00 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 0.000 17.008 -1.757) 17.099 1.163 ( 0.000 16.806 2.571) 17.002 1.657 ( 0.000 9.021 -1.729) 9.186 1.699 ( 0.000 18.564 8.295) 20.333 1.868 ( 0.000 4.175 -1.530) 4.447 1.967 ( 0.000 5.537 2.715) 6.167 2.291 ( 0.000 -3.601 1.571) 3.929 2.300 ( 0.000 -4.378 -3.039) 5.330 2.584 ( 0.000 4.209 3.482) 5.463 2.611 ( 0.000 -4.473 0.672) 4.523 2.886 ( 0.000 -3.209 -2.048) 3.807 3.192 ( 0.000 -7.407 3.795) 8.322 3.388 ( 0.000 3.342 -3.704) 4.989 3.612 ( 0.000 -6.778 1.454) 6.933 4.261 ( 0.000 -5.611 -1.638) 5.845 4.292 ( 0.000 -3.795 0.375) 3.813 4.755 ( 0.000 1.629 -3.604) 3.955 5.031 ( 0.000 -5.340 -5.154) 7.421 8.697 ( 0.000 2.546 3.445) 4.284 8.797 ( 0.000 1.928 0.608) 2.022 8.922 ( 0.000 2.450 -0.464) 2.494 9.274 ( 0.000 -1.376 -4.899) 5.089 9.822 ( 0.000 -0.677 6.852) 6.885 10.334 ( 0.000 -0.519 -0.166) 0.545 20.897 ( 0.000 -0.853 5.162) 5.232 21.272 ( 0.000 7.324 3.636) 8.177 21.899 ( 0.000 11.820 -1.883) 11.969 21.970 ( 0.000 0.394 -3.991) 4.010 22.701 ( 0.000 5.726 -1.349) 5.883 22.919 ( 0.000 -2.176 -2.358) 3.209 ======================= Grid point 127 (47/150) ======================= q-point: ( 0.12 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( -3.369 17.074 -1.384) 17.459 1.242 ( 4.421 14.875 5.077) 16.327 1.637 ( -0.263 7.694 -1.264) 7.802 1.788 ( 4.860 12.432 2.401) 13.562 1.884 ( 2.165 5.561 0.311) 5.975 1.967 ( 0.403 6.958 3.842) 7.959 2.250 ( -3.248 -3.446 0.443) 4.756 2.315 ( 1.142 -3.463 -2.187) 4.252 2.557 ( -0.684 -0.785 2.338) 2.559 2.674 ( 3.773 1.378 1.356) 4.239 2.858 ( -2.199 -2.144 -1.518) 3.426 3.212 ( -0.425 -2.407 0.978) 2.633 3.346 ( -0.766 -3.204 -1.250) 3.524 3.675 ( 5.172 -4.829 1.591) 7.253 4.222 ( -3.000 -4.629 -0.748) 5.567 4.291 ( -0.422 -4.792 0.787) 4.875 4.743 ( -1.214 -0.455 -3.306) 3.551 5.022 ( -1.327 -5.409 -3.784) 6.733 8.694 ( 0.002 2.793 2.608) 3.821 8.819 ( 1.576 1.833 0.523) 2.473 8.946 ( 2.603 2.627 -0.144) 3.701 9.275 ( 0.126 -0.988 -4.529) 4.637 9.828 ( 0.685 -0.591 6.445) 6.508 10.293 ( -3.968 0.107 0.086) 3.971 20.968 ( 6.597 0.173 2.095) 6.924 21.307 ( 3.595 7.053 4.106) 8.918 21.872 ( -2.827 9.592 -3.172) 10.491 21.949 ( -2.036 2.008 -3.230) 4.314 22.712 ( 1.212 4.692 -0.778) 4.909 22.926 ( 0.686 -2.029 -1.782) 2.786 ======================= Grid point 128 (48/150) ======================= q-point: ( 0.25 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 4.672 12.238 0.102) 13.100 1.328 ( 4.975 12.851 6.078) 15.061 1.646 ( 0.897 3.901 -2.177) 4.557 1.790 ( -3.100 3.977 -0.465) 5.064 1.896 ( -3.936 1.642 0.742) 4.329 2.004 ( 0.781 4.891 3.032) 5.808 2.232 ( 4.546 5.746 3.158) 7.979 2.350 ( 2.540 -2.752 -3.637) 5.220 2.561 ( 1.075 0.257 0.418) 1.182 2.720 ( 0.618 3.839 1.304) 4.101 2.828 ( -0.730 0.613 0.113) 0.960 3.123 ( -6.753 2.614 -1.271) 7.352 3.430 ( 7.512 -9.029 1.394) 11.828 3.777 ( 4.796 -3.986 0.951) 6.308 4.167 ( -2.354 -5.434 0.742) 5.968 4.281 ( -0.358 -5.093 2.026) 5.493 4.715 ( -1.421 -3.814 -2.091) 4.576 4.969 ( -4.238 -6.046 -1.109) 7.467 8.707 ( 1.424 2.916 1.385) 3.528 8.837 ( 0.159 2.268 -0.056) 2.274 9.019 ( 4.696 2.801 0.266) 5.475 9.275 ( -0.370 0.172 -3.412) 3.436 9.853 ( 2.070 -0.511 5.257) 5.673 10.200 ( -5.380 0.632 0.582) 5.448 21.114 ( 7.883 3.492 -3.280) 9.225 21.397 ( 5.260 7.664 4.321) 10.251 21.794 ( -4.983 5.060 -5.898) 9.232 21.899 ( -2.968 4.384 -1.686) 5.556 22.750 ( 2.811 2.175 0.303) 3.567 22.939 ( 0.460 -1.667 -0.719) 1.873 ======================= Grid point 129 (49/150) ======================= q-point: ( 0.38 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 11.122 5.794 0.585) 12.554 1.439 ( 6.424 9.960 4.477) 12.669 1.626 ( -5.570 3.647 -1.661) 6.862 1.725 ( -4.651 -0.650 1.158) 4.836 1.780 ( -3.082 1.640 1.583) 3.833 1.946 ( -5.192 -2.447 0.276) 5.746 2.392 ( 8.496 8.719 1.145) 12.227 2.410 ( 3.750 -0.969 -5.268) 6.538 2.596 ( 2.161 4.570 -1.258) 5.210 2.700 ( -2.240 3.408 1.503) 4.346 2.824 ( 0.513 4.518 2.929) 5.409 2.990 ( -6.884 2.967 2.602) 7.935 3.588 ( 8.331 -9.305 -0.245) 12.492 3.824 ( -0.942 -5.613 -1.428) 5.868 4.157 ( 1.919 -5.598 2.851) 6.568 4.277 ( -0.527 -5.119 3.155) 6.036 4.697 ( -0.180 -6.062 -0.783) 6.115 4.869 ( -5.533 -7.299 1.285) 9.249 8.744 ( 2.327 2.895 0.423) 3.738 8.825 ( -1.334 2.716 -0.317) 3.043 9.113 ( 4.754 2.952 -0.070) 5.597 9.255 ( -1.750 1.676 -1.782) 3.008 9.910 ( 3.778 -0.504 3.615) 5.253 10.095 ( -5.387 0.233 1.239) 5.533 21.254 ( 6.431 7.071 -6.182) 11.384 21.485 ( 3.139 11.801 3.188) 12.621 21.697 ( -4.426 0.221 -7.986) 9.133 21.842 ( -2.674 4.231 -0.574) 5.038 22.813 ( 3.360 0.040 0.433) 3.388 22.937 ( -0.705 -1.449 0.472) 1.679 ======================= Grid point 130 (50/150) ======================= q-point: (-0.50 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( -0.000 2.824 -1.561) 3.226 1.469 ( 0.000 1.669 1.404) 2.181 1.544 ( -0.000 6.339 2.077) 6.671 1.617 ( 0.000 5.946 4.691) 7.573 1.819 ( 0.000 -3.111 -1.265) 3.358 1.855 ( -0.000 -1.468 1.041) 1.799 2.447 ( -0.000 -0.546 -7.062) 7.083 2.496 ( -0.000 3.213 -4.673) 5.671 2.620 ( 0.000 9.662 1.293) 9.749 2.669 ( 0.000 5.843 2.048) 6.191 2.867 ( -0.000 3.190 4.412) 5.444 2.876 ( 0.000 4.208 5.957) 7.293 3.718 ( -0.000 -7.900 -2.444) 8.270 3.760 ( 0.000 -8.700 -0.974) 8.754 4.204 ( 0.000 -3.651 2.501) 4.426 4.257 ( -0.000 -6.120 4.428) 7.554 4.705 ( 0.000 -6.399 -0.964) 6.471 4.800 ( -0.000 -8.508 2.981) 9.015 8.789 ( -0.000 2.831 -0.174) 2.836 8.791 ( 0.000 2.913 -0.123) 2.916 9.180 ( 0.000 2.752 -1.413) 3.093 9.218 ( -0.000 2.646 0.074) 2.647 9.987 ( 0.000 0.055 1.841) 1.842 10.003 ( -0.000 -0.667 2.555) 2.641 21.329 ( -0.000 9.084 -6.814) 11.356 21.507 ( -0.000 15.239 1.498) 15.312 21.653 ( 0.000 -3.010 -7.930) 8.482 21.813 ( 0.000 3.219 -0.070) 3.219 22.855 ( 0.000 -0.587 -0.589) 0.832 22.922 ( 0.000 -1.490 1.821) 2.353 ======================= Grid point 135 (51/150) ======================= q-point: ( 0.00 0.36 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 0.000 14.636 -3.524) 15.054 1.470 ( 0.000 13.913 1.849) 14.035 1.821 ( 0.000 6.826 -1.169) 6.925 1.917 ( 0.000 2.895 -1.107) 3.099 1.970 ( 0.000 5.659 -2.424) 6.156 2.109 ( 0.000 6.095 3.835) 7.201 2.212 ( 0.000 -4.177 1.651) 4.492 2.224 ( 0.000 -0.180 -0.282) 0.335 2.528 ( 0.000 -3.541 1.049) 3.693 2.645 ( 0.000 1.453 3.206) 3.520 2.801 ( 0.000 -4.190 1.760) 4.545 3.031 ( 0.000 -8.200 4.021) 9.133 3.456 ( 0.000 2.784 -3.215) 4.253 3.499 ( 0.000 -4.475 1.420) 4.694 4.162 ( 0.000 -4.102 -1.811) 4.484 4.235 ( 0.000 -1.714 0.130) 1.719 4.785 ( 0.000 1.304 -4.023) 4.229 4.952 ( 0.000 -2.731 -4.850) 5.566 8.739 ( 0.000 1.596 2.961) 3.364 8.834 ( 0.000 1.622 0.679) 1.758 8.962 ( 0.000 1.572 -0.432) 1.630 9.238 ( 0.000 -1.950 -2.673) 3.309 9.814 ( 0.000 -0.220 4.757) 4.762 10.330 ( 0.000 -0.004 -0.853) 0.853 20.882 ( 0.000 -0.653 5.236) 5.277 21.356 ( 0.000 2.013 4.973) 5.365 21.977 ( 0.000 0.312 -4.106) 4.118 22.137 ( 0.000 10.854 -2.570) 11.154 22.799 ( 0.000 3.084 -1.255) 3.329 22.893 ( 0.000 0.431 -0.517) 0.673 ======================= Grid point 136 (52/150) ======================= q-point: ( 0.12 0.36 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( -4.640 15.183 -2.959) 16.150 1.516 ( 2.571 12.356 2.444) 12.855 1.780 ( -3.022 6.419 -1.434) 7.238 1.906 ( -1.650 2.113 -1.567) 3.105 1.968 ( -1.360 1.994 -2.063) 3.175 2.086 ( -3.031 -0.750 0.692) 3.198 2.239 ( 1.912 -2.382 0.107) 3.057 2.262 ( 5.419 6.303 3.920) 9.190 2.526 ( 1.072 -1.214 1.228) 2.033 2.709 ( 4.890 0.758 2.317) 5.464 2.791 ( -0.308 -3.306 1.878) 3.814 3.094 ( 5.776 -7.545 3.359) 10.079 3.328 ( -7.680 -0.462 -2.402) 8.060 3.612 ( 6.254 -1.662 0.836) 6.525 4.135 ( -2.685 -3.884 -1.232) 4.880 4.226 ( -0.777 -1.804 0.757) 2.105 4.749 ( -3.389 1.070 -3.706) 5.135 4.933 ( -2.225 -3.622 -3.945) 5.799 8.740 ( 0.283 1.795 2.305) 2.935 8.853 ( 1.561 1.467 0.543) 2.210 8.993 ( 3.143 2.014 -0.047) 3.733 9.246 ( 0.807 -1.752 -2.420) 3.095 9.820 ( 0.659 -0.258 4.542) 4.597 10.296 ( -3.427 0.167 -0.637) 3.490 20.961 ( 7.642 -0.611 2.539) 8.076 21.391 ( 3.692 2.131 5.591) 7.030 21.931 ( -4.440 0.262 -5.143) 6.800 22.125 ( -1.516 10.455 -1.566) 10.679 22.800 ( 0.147 3.027 -0.843) 3.146 22.905 ( 1.178 0.629 -0.609) 1.467 ======================= Grid point 137 (53/150) ======================= q-point: ( 0.25 0.36 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( -0.867 12.722 -1.757) 12.872 1.562 ( 2.422 10.275 2.402) 10.826 1.732 ( -1.726 4.156 -1.579) 4.770 1.840 ( -5.891 1.259 -2.296) 6.446 1.894 ( -5.457 -1.997 -0.435) 5.827 2.014 ( -4.025 -0.931 0.055) 4.132 2.287 ( 3.295 -3.060 -1.545) 4.755 2.405 ( 8.079 8.327 3.710) 12.181 2.581 ( 4.442 1.798 0.809) 4.860 2.755 ( -0.126 -0.607 1.559) 1.678 2.834 ( 4.184 0.913 2.131) 4.784 3.161 ( -5.018 0.302 -0.910) 5.109 3.255 ( 6.194 -7.835 1.894) 10.165 3.715 ( 3.881 -2.344 -0.276) 4.543 4.074 ( -2.887 -3.751 1.217) 4.888 4.215 ( -0.178 -1.644 1.694) 2.367 4.673 ( -4.138 -0.384 -2.510) 4.855 4.860 ( -5.392 -4.960 -2.101) 7.622 8.756 ( 1.458 1.945 1.238) 2.728 8.876 ( 0.583 1.591 -0.047) 1.695 9.075 ( 5.079 2.685 0.557) 5.772 9.266 ( 1.136 -0.909 -1.664) 2.210 9.843 ( 1.871 -0.449 3.909) 4.357 10.208 ( -5.491 0.225 -0.078) 5.497 21.141 ( 10.232 0.007 -3.555) 10.832 21.495 ( 6.982 2.855 6.874) 10.206 21.823 ( -6.546 -0.175 -6.985) 9.575 22.073 ( -3.934 9.496 0.198) 10.280 22.810 ( 1.153 2.823 -0.038) 3.050 22.929 ( 0.958 0.942 -0.653) 1.494 ======================= Grid point 138 (54/150) ======================= q-point: ( 0.38 0.36 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( 5.157 7.394 -0.697) 9.042 1.610 ( 2.544 6.566 0.897) 7.098 1.667 ( -9.131 -2.397 -0.240) 9.443 1.723 ( -1.745 4.631 -2.025) 5.347 1.808 ( -2.930 -0.447 -0.811) 3.073 1.936 ( -3.900 1.746 0.700) 4.330 2.364 ( 4.520 -2.161 -3.434) 6.074 2.518 ( 2.471 3.256 -1.816) 4.473 2.682 ( 5.490 3.373 3.375) 7.274 2.752 ( 0.460 2.843 1.638) 3.314 2.895 ( 2.039 2.348 2.345) 3.895 3.047 ( -5.625 1.423 2.659) 6.382 3.415 ( 9.050 -7.501 0.420) 11.762 3.720 ( -4.058 -4.566 -2.954) 6.785 4.072 ( 3.412 -2.881 4.363) 6.243 4.213 ( -0.694 -1.460 2.299) 2.810 4.609 ( -2.018 -2.677 -1.039) 3.510 4.739 ( -6.606 -5.722 -0.332) 8.746 8.793 ( 2.304 1.955 0.323) 3.039 8.871 ( -1.102 1.826 -0.404) 2.171 9.173 ( 4.708 2.920 0.551) 5.567 9.279 ( -0.068 0.659 -0.537) 0.853 9.896 ( 3.690 -0.752 2.905) 4.756 10.095 ( -6.050 -0.215 0.724) 6.097 21.328 ( 8.878 1.191 -8.067) 12.055 21.641 ( 6.329 4.411 5.731) 9.610 21.694 ( -5.271 -0.160 -7.824) 9.435 21.977 ( -5.774 7.482 2.111) 9.683 22.845 ( 2.232 2.442 0.143) 3.311 22.934 ( -0.514 1.092 -0.157) 1.218 ======================= Grid point 139 (55/150) ======================= q-point: (-0.50 0.36 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( -0.000 2.738 -1.611) 3.177 1.497 ( 0.000 0.944 1.147) 1.485 1.663 ( 0.000 4.377 -0.413) 4.397 1.680 ( -0.000 0.926 -0.555) 1.080 1.795 ( -0.000 1.607 -1.993) 2.560 1.888 ( 0.000 3.730 1.640) 4.075 2.426 ( -0.000 -0.759 -5.498) 5.550 2.518 ( 0.000 -0.734 -3.332) 3.412 2.743 ( -0.000 3.049 2.552) 3.976 2.769 ( -0.000 5.262 2.505) 5.828 2.929 ( 0.000 2.284 3.390) 4.087 2.967 ( 0.000 2.995 5.272) 6.063 3.577 ( -0.000 -5.859 -2.222) 6.266 3.598 ( 0.000 -6.971 -1.205) 7.074 4.160 ( 0.000 -1.067 3.220) 3.392 4.168 ( -0.000 -2.730 3.559) 4.486 4.603 ( 0.000 -3.750 -0.971) 3.874 4.651 ( -0.000 -6.065 1.034) 6.152 8.837 ( -0.000 1.930 -0.297) 1.953 8.840 ( 0.000 1.918 -0.224) 1.931 9.234 ( 0.000 2.570 -0.359) 2.595 9.265 ( -0.000 1.884 0.808) 2.050 9.982 ( 0.000 -0.496 1.642) 1.715 9.986 ( -0.000 -0.951 1.856) 2.085 21.445 ( -0.000 3.320 -9.064) 9.653 21.585 ( 0.000 -2.971 -8.775) 9.264 21.762 ( -0.000 9.480 4.055) 10.311 21.889 ( 0.000 3.601 3.933) 5.332 22.877 ( -0.000 2.394 -0.693) 2.492 22.919 ( 0.000 0.946 0.918) 1.318 ======================= Grid point 144 (56/150) ======================= q-point: ( 0.00 0.45 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 0.000 8.671 -4.677) 9.852 1.694 ( 0.000 7.602 1.202) 7.696 1.898 ( 0.000 0.646 -0.319) 0.721 1.917 ( 0.000 -2.312 -0.042) 2.312 2.040 ( 0.000 2.035 -3.850) 4.355 2.085 ( 0.000 -2.657 -6.233) 6.776 2.142 ( 0.000 -2.168 1.569) 2.676 2.348 ( 0.000 5.713 5.783) 8.128 2.485 ( 0.000 -0.792 1.403) 1.611 2.643 ( 0.000 -0.937 4.110) 4.215 2.743 ( 0.000 -1.589 3.776) 4.097 2.901 ( 0.000 -3.993 4.044) 5.684 3.438 ( 0.000 -1.599 1.294) 2.057 3.490 ( 0.000 0.714 -2.931) 3.016 4.105 ( 0.000 -1.512 -1.840) 2.381 4.221 ( 0.000 -0.097 0.299) 0.314 4.804 ( 0.000 0.502 -4.267) 4.296 4.918 ( 0.000 -0.816 -4.337) 4.413 8.760 ( 0.000 0.529 2.645) 2.697 8.857 ( 0.000 0.625 0.701) 0.939 8.983 ( 0.000 0.535 -0.397) 0.666 9.208 ( 0.000 -0.866 -1.579) 1.801 9.812 ( 0.000 -0.055 3.791) 3.792 10.331 ( 0.000 0.050 -1.240) 1.241 20.873 ( 0.000 -0.244 5.282) 5.287 21.376 ( 0.000 0.367 5.477) 5.489 21.982 ( 0.000 0.118 -4.175) 4.177 22.289 ( 0.000 4.047 -3.751) 5.517 22.813 ( 0.000 -0.315 -0.194) 0.370 22.932 ( 0.000 1.869 0.273) 1.889 ======================= Grid point 145 (57/150) ======================= q-point: ( 0.12 0.45 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( -5.107 9.010 -2.906) 10.756 1.710 ( 0.822 6.409 -0.147) 6.463 1.864 ( -2.903 -0.001 -1.195) 3.140 1.898 ( -3.302 -0.931 -0.246) 3.440 1.986 ( -4.740 0.648 -3.736) 6.071 2.025 ( -3.061 -3.136 -2.855) 5.230 2.185 ( 2.399 -1.677 0.366) 2.950 2.414 ( 5.994 5.506 4.838) 9.469 2.517 ( 3.298 -0.333 1.564) 3.666 2.701 ( 4.354 -0.112 2.874) 5.218 2.742 ( 1.500 -2.135 3.460) 4.334 2.975 ( 6.673 -3.487 3.826) 8.445 3.312 ( -7.879 -0.672 -1.653) 8.078 3.595 ( 5.794 -0.358 -0.203) 5.808 4.080 ( -2.491 -1.445 -0.870) 3.008 4.211 ( -0.760 -0.112 0.656) 1.010 4.776 ( -2.919 1.253 -3.812) 4.962 4.877 ( -4.058 -1.859 -3.851) 5.895 8.763 ( 0.469 0.600 2.113) 2.246 8.873 ( 1.456 0.548 0.497) 1.633 9.022 ( 3.854 0.818 -0.024) 3.940 9.217 ( 1.011 -0.873 -1.277) 1.848 9.817 ( 0.581 -0.072 3.627) 3.674 10.299 ( -3.320 0.075 -1.025) 3.475 20.951 ( 7.640 -0.300 2.808) 8.145 21.414 ( 3.957 0.439 6.078) 7.266 21.933 ( -4.694 0.037 -5.042) 6.889 22.272 ( -1.987 3.923 -2.530) 5.073 22.819 ( 0.706 -0.044 0.042) 0.708 22.943 ( 1.024 1.774 -0.154) 2.054 ======================= Grid point 146 (58/150) ======================= q-point: ( 0.25 0.45 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.494 ( -4.489 7.361 -1.633) 8.775 1.718 ( -0.202 5.338 -0.587) 5.374 1.767 ( -7.553 -0.704 -0.793) 7.627 1.818 ( -3.506 -4.107 -1.582) 5.627 1.893 ( -4.159 3.558 -2.986) 6.235 1.989 ( -1.338 -2.016 -2.824) 3.719 2.240 ( 3.827 -1.303 1.084) 4.185 2.532 ( 4.642 4.733 2.455) 7.069 2.599 ( 5.359 -1.140 2.550) 6.043 2.755 ( 2.896 1.343 2.281) 3.924 2.830 ( 5.122 -1.495 1.749) 5.615 3.126 ( 7.957 -2.448 2.670) 8.743 3.168 ( -6.071 -1.177 -0.355) 6.195 3.681 ( 2.507 -0.958 -1.843) 3.255 4.025 ( -2.324 -1.179 2.569) 3.659 4.203 ( 0.034 -0.053 1.202) 1.203 4.694 ( -5.402 2.013 -2.580) 6.316 4.774 ( -6.358 -3.468 -2.591) 7.692 8.782 ( 1.515 0.668 1.133) 2.006 8.898 ( 0.753 0.563 -0.065) 0.943 9.117 ( 5.636 1.325 0.537) 5.815 9.247 ( 1.961 -0.752 -0.469) 2.152 9.837 ( 1.625 -0.160 3.170) 3.566 10.210 ( -5.686 0.036 -0.431) 5.703 21.135 ( 10.668 -0.296 -3.070) 11.105 21.528 ( 7.963 0.742 7.419) 10.909 21.818 ( -7.020 -0.177 -6.650) 9.672 22.206 ( -4.967 3.501 -0.210) 6.080 22.842 ( 1.692 0.589 0.436) 1.844 22.963 ( 0.771 1.537 -0.750) 1.876 ======================= Grid point 147 (59/150) ======================= q-point: ( 0.38 0.45 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( -0.152 4.072 -0.733) 4.141 1.615 ( -7.614 -1.872 -0.341) 7.848 1.701 ( -1.126 2.896 -0.778) 3.203 1.747 ( -3.617 -1.905 -1.276) 4.282 1.859 ( 0.470 4.505 -3.520) 5.736 1.957 ( -1.898 -0.416 -3.005) 3.579 2.336 ( 5.915 -0.671 0.033) 5.953 2.550 ( -2.390 0.561 -1.140) 2.706 2.718 ( 6.068 0.691 3.967) 7.282 2.825 ( 3.485 4.007 1.715) 5.580 2.896 ( 2.052 -2.246 1.250) 3.289 3.051 ( -4.743 -0.255 2.735) 5.481 3.311 ( 9.852 -2.709 1.555) 10.335 3.654 ( -5.592 -1.833 -3.698) 6.950 4.039 ( 4.192 -0.670 5.183) 6.700 4.203 ( -0.713 0.019 1.621) 1.771 4.592 ( -4.360 0.695 -1.065) 4.542 4.648 ( -6.204 -3.254 -1.170) 7.103 8.820 ( 2.297 0.685 0.242) 2.409 8.896 ( -0.991 0.635 -0.466) 1.265 9.220 ( 4.586 1.552 0.801) 4.908 9.282 ( 1.322 -0.205 0.377) 1.390 9.884 ( 3.456 -0.330 2.442) 4.244 10.090 ( -6.518 -0.171 0.440) 6.535 21.334 ( 9.740 -0.087 -7.680) 12.403 21.671 ( -7.215 -0.039 -7.143) 10.153 21.711 ( 9.717 1.034 6.197) 11.572 22.083 ( -7.749 2.763 2.154) 8.505 22.883 ( 2.530 1.124 0.416) 2.800 22.964 ( -0.770 1.281 -0.675) 1.640 ======================= Grid point 148 (60/150) ======================= q-point: (-0.50 0.45 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( -0.000 1.168 -0.749) 1.388 1.500 ( 0.000 -0.500 0.185) 0.533 1.696 ( 0.000 0.830 -1.180) 1.442 1.702 ( -0.000 0.435 -0.839) 0.945 1.875 ( -0.000 4.686 -4.083) 6.216 1.931 ( 0.000 -0.330 -2.583) 2.604 2.435 ( -0.000 1.749 -1.871) 2.561 2.482 ( 0.000 -2.514 -1.042) 2.722 2.803 ( -0.000 2.757 1.943) 3.373 2.830 ( 0.000 0.725 2.447) 2.552 2.952 ( 0.000 0.778 2.977) 3.077 2.977 ( 0.000 -1.238 3.950) 4.139 3.498 ( -0.000 -2.004 -1.220) 2.346 3.502 ( 0.000 -2.535 -0.939) 2.703 4.143 ( 0.000 -0.139 3.009) 3.012 4.148 ( -0.000 -0.414 3.191) 3.218 4.558 ( -0.000 -0.879 -0.666) 1.102 4.569 ( 0.000 -2.215 -0.197) 2.224 8.863 ( -0.000 0.737 -0.360) 0.820 8.865 ( 0.000 0.606 -0.324) 0.688 9.275 ( 0.000 1.461 0.560) 1.565 9.287 ( -0.000 0.289 1.015) 1.055 9.972 ( 0.001 -0.392 1.469) 1.520 9.972 ( -0.001 -0.361 1.462) 1.506 21.491 ( -0.000 1.876 -8.920) 9.115 21.531 ( 0.000 -2.347 -8.530) 8.847 21.893 ( -0.000 3.982 4.538) 6.037 21.929 ( 0.000 0.191 4.780) 4.784 22.926 ( -0.000 1.949 -0.362) 1.982 22.940 ( 0.000 0.528 0.177) 0.557 ======================= Grid point 198 (61/150) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( 0.000 0.000 12.335) 12.335 0.704 ( 0.000 0.000 17.289) 17.289 1.201 ( 0.000 0.000 27.588) 27.588 1.225 ( 0.000 0.000 -5.775) 5.775 1.646 ( 0.000 0.000 -3.803) 3.803 1.869 ( 0.000 0.000 5.158) 5.158 2.303 ( 0.000 0.000 -1.496) 1.496 2.398 ( 0.000 0.000 -1.806) 1.806 2.452 ( 0.000 0.000 3.186) 3.186 2.755 ( 0.000 0.000 -1.571) 1.571 2.761 ( 0.000 0.000 -3.329) 3.329 3.256 ( 0.000 0.000 -10.503) 10.503 3.493 ( 0.000 0.000 7.354) 7.354 3.921 ( 0.000 0.000 0.492) 0.492 4.504 ( 0.000 0.000 -1.292) 1.292 4.607 ( 0.000 0.000 -4.569) 4.569 4.763 ( 0.000 0.000 8.466) 8.466 5.196 ( 0.000 0.000 -1.073) 1.073 8.671 ( 0.000 0.000 2.812) 2.812 8.760 ( 0.000 0.000 0.022) 0.022 8.771 ( 0.000 0.000 -0.207) 0.207 8.994 ( 0.000 0.000 -3.970) 3.970 10.192 ( 0.000 0.000 3.353) 3.353 10.404 ( 0.000 0.000 -1.107) 1.107 20.864 ( 0.000 0.000 0.261) 0.261 20.992 ( 0.000 0.000 -2.502) 2.502 21.067 ( 0.000 0.000 8.941) 8.941 21.850 ( 0.000 0.000 -7.155) 7.155 22.649 ( 0.000 0.000 2.944) 2.944 22.895 ( 0.000 0.000 -2.289) 2.289 ======================= Grid point 199 (62/150) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( 19.334 0.000 8.337) 21.055 0.800 ( 9.319 0.000 14.877) 17.555 1.268 ( 7.755 0.000 24.888) 26.068 1.330 ( 10.041 0.000 -5.170) 11.294 1.671 ( 2.430 0.000 -3.228) 4.041 1.845 ( -2.426 0.000 5.870) 6.351 2.263 ( -3.985 0.000 -1.206) 4.164 2.376 ( -2.195 0.000 -1.853) 2.873 2.401 ( -3.794 0.000 0.999) 3.923 2.737 ( -2.499 0.000 -2.809) 3.760 2.796 ( 2.318 0.000 -1.397) 2.706 3.174 ( -5.731 0.000 -7.571) 9.495 3.605 ( 9.142 0.000 5.915) 10.889 3.942 ( 1.946 0.000 0.547) 2.021 4.498 ( -0.523 0.000 -1.530) 1.617 4.563 ( -1.239 0.000 0.576) 1.366 4.931 ( 11.545 0.000 1.801) 11.684 5.202 ( 0.547 0.000 -0.025) 0.547 8.627 ( -2.225 0.000 3.138) 3.846 8.761 ( -1.075 0.000 -0.341) 1.128 8.841 ( 5.809 0.000 -2.042) 6.158 9.001 ( 0.687 0.000 -3.656) 3.720 10.181 ( -1.126 0.000 3.099) 3.297 10.271 ( -10.738 0.000 4.921) 11.812 20.773 ( -8.357 0.000 4.314) 9.405 20.852 ( -1.248 0.000 0.015) 1.248 21.316 ( 10.540 0.000 -4.541) 11.477 21.816 ( -3.282 0.000 -8.246) 8.875 22.796 ( 11.980 0.000 -0.749) 12.003 22.915 ( 2.001 0.000 -1.551) 2.532 ======================= Grid point 200 (63/150) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( 13.599 0.000 10.712) 17.311 1.062 ( 11.964 0.000 11.612) 16.672 1.511 ( 16.301 0.000 15.019) 22.166 1.555 ( 11.558 0.000 -3.490) 12.073 1.728 ( 2.922 0.000 -0.954) 3.074 1.783 ( -3.261 0.000 6.925) 7.655 2.162 ( -6.003 0.000 -0.827) 6.060 2.317 ( -3.910 0.000 -2.120) 4.448 2.334 ( -3.197 0.000 -2.455) 4.031 2.638 ( -7.761 0.000 -4.314) 8.880 2.829 ( 1.363 0.000 1.438) 1.981 3.084 ( -3.837 0.000 -4.665) 6.040 3.795 ( 9.978 0.000 5.624) 11.454 3.985 ( 2.395 0.000 0.046) 2.395 4.488 ( -0.369 0.000 -1.657) 1.698 4.564 ( 0.688 0.000 1.386) 1.547 5.109 ( 6.534 0.000 3.002) 7.191 5.214 ( 0.632 0.000 2.461) 2.541 8.606 ( -0.072 0.000 2.154) 2.155 8.732 ( -1.871 0.000 -0.539) 1.947 8.946 ( 4.845 0.000 -3.617) 6.046 9.019 ( 1.108 0.000 -3.031) 3.228 10.094 ( -6.539 0.000 8.028) 10.354 10.148 ( -2.245 0.000 2.648) 3.471 20.686 ( -1.579 0.000 0.632) 1.701 20.819 ( -2.181 0.000 -0.669) 2.282 21.447 ( 4.184 0.000 -8.017) 9.043 21.736 ( -4.730 0.000 -10.238) 11.278 22.963 ( 2.763 0.000 -0.314) 2.781 22.989 ( 6.899 0.000 -2.060) 7.200 ======================= Grid point 201 (64/150) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 9.644 0.000 11.884) 15.305 1.295 ( 13.570 0.000 7.124) 15.327 1.616 ( -5.230 0.000 7.699) 9.307 1.727 ( -2.986 0.000 1.549) 3.364 1.831 ( 13.675 0.000 7.514) 15.604 1.845 ( 9.171 0.000 -1.598) 9.309 2.080 ( -0.766 0.000 -0.893) 1.176 2.232 ( -4.742 0.000 -2.735) 5.474 2.273 ( -3.062 0.000 -4.273) 5.257 2.460 ( -10.320 0.000 -2.653) 10.655 2.861 ( 2.308 0.000 2.620) 3.492 3.008 ( -4.275 0.000 -1.601) 4.565 3.961 ( 6.687 0.000 3.181) 7.405 4.027 ( 1.698 0.000 -0.639) 1.815 4.494 ( 1.211 0.000 -0.576) 1.341 4.567 ( -0.776 0.000 1.436) 1.632 5.191 ( 2.457 0.000 5.817) 6.314 5.223 ( 0.176 0.000 5.031) 5.034 8.619 ( 1.286 0.000 0.883) 1.560 8.692 ( -2.192 0.000 -0.482) 2.244 9.019 ( 2.594 0.000 -3.509) 4.364 9.039 ( 0.879 0.000 -2.663) 2.805 10.026 ( -0.880 0.000 6.204) 6.266 10.097 ( -2.956 0.000 2.705) 4.007 20.687 ( 1.249 0.000 -1.664) 2.081 20.772 ( -2.587 0.000 -1.553) 3.018 21.510 ( 2.871 0.000 -9.711) 10.127 21.646 ( -4.478 0.000 -11.324) 12.177 23.015 ( 2.533 0.000 0.276) 2.548 23.062 ( 1.204 0.000 -0.766) 1.427 ======================= Grid point 202 (65/150) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( -5.792 0.000 8.483) 10.272 1.428 ( 5.792 0.000 8.483) 10.272 1.585 ( -8.131 0.000 6.858) 10.637 1.585 ( 8.131 0.000 6.858) 10.637 1.970 ( -0.377 0.000 -1.637) 1.679 1.970 ( 0.377 0.000 -1.637) 1.679 2.144 ( -3.701 0.000 -1.772) 4.103 2.144 ( 3.701 0.000 -1.772) 4.103 2.277 ( -6.186 0.000 -1.169) 6.296 2.277 ( 6.186 0.000 -1.169) 6.296 2.924 ( -3.792 0.000 1.277) 4.001 2.924 ( 3.792 0.000 1.277) 4.001 4.036 ( -0.789 0.000 0.129) 0.800 4.036 ( 0.789 0.000 0.129) 0.800 4.533 ( -1.382 0.000 1.005) 1.709 4.533 ( 1.382 0.000 1.005) 1.709 5.218 ( -0.081 0.000 6.468) 6.469 5.218 ( 0.081 0.000 6.468) 6.469 8.651 ( -1.991 0.000 -0.020) 1.991 8.651 ( 1.991 0.000 -0.020) 1.991 9.046 ( -0.081 0.000 -2.881) 2.882 9.046 ( 0.081 0.000 -2.881) 2.882 10.044 ( -1.733 0.000 3.895) 4.263 10.044 ( 1.733 0.000 3.895) 4.263 20.723 ( -1.678 0.000 -2.132) 2.713 20.723 ( 1.678 0.000 -2.132) 2.713 21.569 ( -2.888 0.000 -10.992) 11.365 21.569 ( 2.888 0.000 -10.992) 11.365 23.055 ( -0.643 0.000 0.096) 0.650 23.055 ( 0.643 0.000 0.096) 0.650 ======================= Grid point 207 (66/150) ======================= q-point: ( 0.00 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 0.000 12.371 9.566) 15.638 0.759 ( 0.000 5.162 16.583) 17.368 1.278 ( 0.000 5.247 -5.350) 7.493 1.309 ( 0.000 10.582 23.069) 25.381 1.679 ( 0.000 3.117 -3.074) 4.378 1.876 ( 0.000 0.932 4.151) 4.254 2.328 ( 0.000 1.907 -1.107) 2.205 2.437 ( 0.000 -1.411 3.154) 3.456 2.472 ( 0.000 6.047 -2.040) 6.382 2.716 ( 0.000 -2.251 -2.835) 3.620 2.738 ( 0.000 -1.769 -1.526) 2.336 3.251 ( 0.000 -0.726 -10.398) 10.423 3.474 ( 0.000 -1.918 7.320) 7.567 3.884 ( 0.000 -3.676 0.738) 3.750 4.453 ( 0.000 -4.471 -1.434) 4.696 4.620 ( 0.000 0.937 -4.790) 4.880 4.640 ( 0.000 -9.564 9.225) 13.288 5.167 ( 0.000 -3.911 -3.591) 5.310 8.684 ( 0.000 1.567 3.917) 4.219 8.756 ( 0.000 0.350 0.423) 0.549 8.803 ( 0.000 2.370 -0.548) 2.433 9.055 ( 0.000 4.752 -5.905) 7.579 10.124 ( 0.000 -5.320 6.198) 8.168 10.391 ( 0.000 -1.319 -0.540) 1.425 20.885 ( 0.000 7.116 3.144) 7.780 21.063 ( 0.000 -0.402 8.984) 8.993 21.263 ( 0.000 18.193 -8.926) 20.265 21.851 ( 0.000 0.106 -7.217) 7.218 22.614 ( 0.000 -2.222 3.517) 4.161 22.902 ( 0.000 0.165 -3.248) 3.252 ======================= Grid point 208 (67/150) ======================= q-point: ( 0.12 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 10.692 1.699 12.471) 16.514 0.904 ( 12.520 8.049 11.251) 18.658 1.350 ( 7.244 4.786 3.100) 9.219 1.388 ( 8.303 9.025 12.349) 17.404 1.706 ( 2.766 3.295 -2.523) 4.987 1.855 ( -2.114 1.275 4.919) 5.504 2.291 ( -3.750 2.131 -0.882) 4.402 2.387 ( -3.531 -0.940 0.702) 3.721 2.457 ( -2.520 6.702 -2.366) 7.540 2.722 ( -1.435 -2.003 -2.051) 3.206 2.748 ( 1.894 -2.723 -0.814) 3.415 3.167 ( -5.834 -0.743 -7.371) 9.429 3.582 ( 8.639 -2.469 5.714) 10.648 3.904 ( 1.978 -3.617 0.649) 4.174 4.442 ( -0.782 -4.930 -0.904) 5.073 4.547 ( -1.512 -2.318 2.122) 3.487 4.820 ( 10.460 -7.953 1.216) 13.196 5.178 ( 0.995 -3.614 -2.443) 4.474 8.648 ( -1.976 2.013 3.404) 4.421 8.768 ( -0.410 0.776 -0.121) 0.886 8.848 ( 4.401 1.232 -0.752) 4.632 9.062 ( 0.625 4.631 -5.579) 7.278 10.104 ( -2.114 -5.037 6.702) 8.646 10.304 ( -7.077 1.215 1.915) 7.432 20.825 ( -4.376 7.220 3.815) 9.264 21.000 ( -3.061 9.586 2.117) 10.283 21.379 ( 6.677 6.894 -7.076) 11.924 21.816 ( -3.347 0.034 -8.177) 8.836 22.730 ( 9.655 -4.591 1.619) 10.813 22.928 ( 2.539 0.147 -2.754) 3.749 ======================= Grid point 209 (68/150) ======================= q-point: ( 0.25 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 354 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 13.997 -1.791 10.825) 17.785 1.125 ( 9.898 5.277 11.941) 16.383 1.532 ( 9.454 -0.478 -2.452) 9.779 1.600 ( 12.446 7.156 10.425) 17.742 1.771 ( 3.341 3.083 -0.622) 4.588 1.808 ( -1.660 3.470 6.826) 7.835 2.196 ( -5.470 2.724 -0.599) 6.140 2.324 ( -3.097 -0.423 -2.503) 4.004 2.386 ( -4.360 5.769 -2.673) 7.710 2.642 ( -6.665 0.583 -4.102) 7.848 2.791 ( 2.331 -2.862 2.511) 4.464 3.075 ( -3.864 -0.819 -4.344) 5.871 3.758 ( 9.186 -3.789 5.019) 11.133 3.952 ( 2.755 -3.111 0.140) 4.158 4.432 ( -0.236 -5.120 -0.621) 5.163 4.542 ( 0.370 -2.513 1.980) 3.221 4.985 ( 6.343 -9.511 2.913) 11.797 5.197 ( 0.749 -3.464 0.581) 3.591 8.629 ( -0.049 2.147 2.215) 3.086 8.747 ( -1.565 1.474 -0.485) 2.204 8.937 ( 4.465 0.299 -1.547) 4.735 9.076 ( 0.772 4.155 -4.720) 6.336 10.050 ( -2.865 -2.684 7.379) 8.358 10.186 ( -4.715 2.013 2.604) 5.751 20.772 ( -0.917 8.335 0.679) 8.413 20.949 ( -2.619 11.621 -0.417) 11.920 21.468 ( 2.993 2.324 -7.991) 8.844 21.736 ( -4.684 0.044 -9.883) 10.937 22.890 ( 5.942 -5.417 0.758) 8.076 22.991 ( 3.613 -0.965 -1.768) 4.137 ======================= Grid point 210 (69/150) ======================= q-point: ( 0.38 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 13.131 -1.546 8.602) 15.774 1.305 ( 9.934 3.125 10.193) 14.572 1.597 ( -3.735 -1.241 5.451) 6.724 1.725 ( -1.962 0.144 1.962) 2.779 1.823 ( 4.547 -0.684 0.325) 4.610 1.906 ( 8.948 5.209 4.523) 11.298 2.133 ( 0.473 4.426 -0.238) 4.458 2.270 ( -1.641 2.150 -3.437) 4.373 2.305 ( -4.011 4.640 -3.836) 7.234 2.487 ( -8.984 3.033 -2.400) 9.781 2.840 ( 3.000 -1.495 3.265) 4.679 3.001 ( -4.163 -0.617 -1.097) 4.349 3.911 ( 6.162 -5.049 2.141) 8.249 3.999 ( 1.725 -2.838 -0.417) 3.347 4.440 ( 1.229 -4.872 0.729) 5.077 4.543 ( -0.524 -2.536 1.777) 3.141 5.069 ( 2.684 -9.346 5.217) 11.036 5.202 ( -0.145 -4.178 3.867) 5.695 8.642 ( 1.288 2.167 0.878) 2.669 8.712 ( -2.001 1.897 -0.492) 2.801 9.012 ( 3.156 0.559 -2.019) 3.788 9.085 ( 0.007 3.212 -3.547) 4.785 10.019 ( -0.089 -0.460 5.766) 5.785 10.111 ( -3.375 1.033 2.690) 4.438 20.781 ( 1.454 8.877 -1.790) 9.172 20.897 ( -2.756 11.807 -1.540) 12.222 21.513 ( 2.098 0.430 -9.394) 9.635 21.649 ( -4.105 0.488 -10.570) 11.349 22.968 ( 2.676 -4.170 0.690) 5.002 23.042 ( 1.415 -2.036 -0.502) 2.529 ======================= Grid point 211 (70/150) ======================= q-point: (-0.50 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( -0.000 1.557 9.119) 9.251 1.453 ( 0.000 1.896 6.633) 6.899 1.535 ( 0.000 -3.563 5.724) 6.743 1.602 ( 0.000 1.034 7.457) 7.529 1.916 ( 0.000 -2.775 -2.362) 3.644 1.962 ( -0.000 -2.091 -1.117) 2.371 2.201 ( 0.000 6.329 -1.440) 6.490 2.232 ( -0.000 4.931 -4.193) 6.473 2.320 ( -0.000 6.484 1.417) 6.637 2.321 ( 0.000 3.370 -2.088) 3.964 2.898 ( -0.000 -1.175 1.831) 2.176 2.929 ( 0.000 -0.219 1.841) 1.854 3.978 ( 0.000 -5.001 -0.151) 5.003 4.009 ( 0.000 -3.539 -0.457) 3.568 4.463 ( 0.000 -4.900 2.274) 5.402 4.529 ( -0.000 -2.044 1.347) 2.448 5.094 ( -0.000 -9.060 5.998) 10.866 5.199 ( 0.000 -4.724 5.292) 7.094 8.674 ( -1.916 2.119 -0.053) 2.857 8.674 ( 1.916 2.119 -0.053) 2.857 9.048 ( 0.000 1.141 -2.562) 2.804 9.079 ( -0.000 2.428 -2.580) 3.543 10.033 ( -0.000 -0.109 3.792) 3.793 10.066 ( 0.000 0.981 3.714) 3.841 20.806 ( 0.000 8.719 -2.649) 9.112 20.859 ( -0.000 12.130 -1.885) 12.275 21.544 ( -0.000 -1.318 -10.926) 11.005 21.597 ( 0.000 1.853 -9.792) 9.966 22.995 ( 0.000 -4.149 0.568) 4.188 23.052 ( -0.000 -1.759 0.046) 1.760 ======================= Grid point 216 (71/150) ======================= q-point: ( 0.00 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 0.000 9.497 11.918) 15.239 0.916 ( 0.000 15.937 6.421) 17.182 1.421 ( 0.000 8.775 -4.362) 9.800 1.575 ( 0.000 14.380 12.887) 19.309 1.757 ( 0.000 4.407 -0.981) 4.515 1.919 ( 0.000 3.921 2.891) 4.872 2.332 ( 0.000 -2.280 -0.870) 2.441 2.397 ( 0.000 -2.630 3.082) 4.051 2.569 ( 0.000 4.088 2.247) 4.665 2.687 ( 0.000 -3.322 -1.363) 3.590 2.760 ( 0.000 5.604 -5.583) 7.911 3.237 ( 0.000 0.125 -8.900) 8.901 3.413 ( 0.000 -4.344 7.220) 8.426 3.781 ( 0.000 -6.407 1.369) 6.552 4.346 ( 0.000 -6.034 -1.461) 6.209 4.459 ( 0.000 -8.114 6.495) 10.393 4.637 ( 0.000 0.854 -5.673) 5.737 5.045 ( 0.000 -7.504 -5.977) 9.593 8.730 ( 0.000 2.715 4.764) 5.483 8.776 ( 0.000 1.590 0.833) 1.795 8.856 ( 0.000 2.798 -0.808) 2.912 9.137 ( 0.000 3.053 -6.511) 7.191 10.028 ( 0.000 -3.958 8.078) 8.996 10.357 ( 0.000 -1.873 -0.442) 1.925 21.052 ( 0.000 -0.677 9.101) 9.126 21.115 ( 0.000 14.117 3.792) 14.618 21.585 ( 0.000 13.939 -7.403) 15.783 21.854 ( 0.000 0.189 -7.384) 7.387 22.605 ( 0.000 1.778 1.823) 2.547 22.891 ( 0.000 -1.162 -3.609) 3.791 ======================= Grid point 217 (72/150) ======================= q-point: ( 0.12 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 2.412 7.944 11.345) 14.058 1.099 ( 10.010 11.392 8.074) 17.181 1.451 ( 3.294 6.220 -3.747) 7.973 1.640 ( 6.126 13.274 9.818) 17.610 1.782 ( 2.346 3.880 -0.985) 4.640 1.915 ( -0.088 5.467 4.332) 6.975 2.304 ( -2.894 -1.583 -0.801) 3.395 2.359 ( -3.015 -1.820 1.512) 3.833 2.580 ( -1.222 3.965 -0.389) 4.168 2.672 ( -0.132 -1.462 -0.665) 1.612 2.762 ( 0.200 3.866 -2.753) 4.750 3.155 ( -5.832 0.113 -6.007) 8.373 3.504 ( 6.970 -5.467 5.271) 10.308 3.811 ( 2.826 -5.521 0.847) 6.260 4.327 ( -1.290 -6.185 -0.225) 6.322 4.457 ( -0.056 -6.293 4.751) 7.885 4.701 ( 5.281 -3.799 -3.673) 7.471 5.061 ( 1.347 -7.301 -4.785) 8.833 8.699 ( -1.688 2.899 3.546) 4.881 8.794 ( 0.403 1.798 0.499) 1.909 8.889 ( 3.378 2.664 -0.127) 4.304 9.142 ( 0.494 3.119 -6.094) 6.863 10.020 ( -0.807 -3.401 7.884) 8.624 10.306 ( -4.605 -0.653 0.409) 4.669 20.988 ( -3.113 6.013 4.818) 8.310 21.183 ( 3.447 10.818 4.107) 12.074 21.575 ( -1.031 11.417 -7.328) 13.605 21.820 ( -3.228 0.462 -7.853) 8.503 22.671 ( 5.955 -0.767 2.009) 6.331 22.912 ( 2.027 -1.426 -3.032) 3.916 ======================= Grid point 218 (73/150) ======================= q-point: ( 0.25 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 354 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 10.825 1.679 10.212) 14.976 1.264 ( 7.428 8.521 9.337) 14.661 1.538 ( 5.049 1.576 -3.126) 6.144 1.735 ( 1.408 4.560 3.838) 6.124 1.835 ( 2.412 3.427 -1.313) 4.392 1.944 ( 3.592 9.347 7.648) 12.600 2.232 ( -3.302 0.915 0.714) 3.500 2.313 ( -1.609 -0.660 -2.419) 2.979 2.503 ( -5.082 4.302 -3.346) 7.451 2.672 ( -2.042 2.743 -1.489) 3.730 2.776 ( 2.066 2.454 2.400) 4.006 3.062 ( -3.700 0.092 -2.952) 4.735 3.643 ( 7.253 -7.648 3.712) 11.175 3.874 ( 3.281 -4.593 -0.050) 5.645 4.311 ( -0.170 -6.390 1.076) 6.482 4.461 ( 0.432 -5.446 3.764) 6.634 4.799 ( 4.483 -8.458 -0.082) 9.573 5.080 ( 0.183 -7.621 -1.692) 7.808 8.683 ( -0.004 3.053 2.216) 3.773 8.787 ( -0.973 2.395 -0.329) 2.606 8.968 ( 4.369 2.554 -0.065) 5.062 9.152 ( 0.405 3.281 -4.900) 5.911 10.005 ( -0.471 -1.946 6.989) 7.270 10.210 ( -4.902 0.449 1.417) 5.123 20.961 ( 0.245 8.714 0.215) 8.720 21.217 ( 0.113 14.507 1.400) 14.574 21.549 ( -1.440 5.765 -7.676) 9.707 21.747 ( -3.929 1.668 -8.194) 9.239 22.791 ( 5.812 -3.664 2.018) 7.161 22.956 ( 2.232 -2.217 -1.713) 3.582 ======================= Grid point 219 (74/150) ======================= q-point: ( 0.38 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( 13.165 -1.647 7.681) 15.331 1.403 ( 7.324 6.135 8.208) 12.596 1.584 ( -2.245 0.154 1.732) 2.840 1.742 ( -0.275 1.268 1.943) 2.336 1.806 ( -3.077 -0.920 0.750) 3.298 1.978 ( -1.970 0.685 1.095) 2.356 2.248 ( 4.303 6.929 0.254) 8.161 2.302 ( 0.761 1.172 -5.076) 5.265 2.431 ( -1.595 7.390 -1.980) 7.815 2.595 ( -5.104 7.581 -0.594) 9.158 2.835 ( 3.637 1.547 4.344) 5.873 2.996 ( -3.624 0.609 0.516) 3.710 3.771 ( 5.796 -8.705 0.840) 10.492 3.913 ( 0.311 -5.812 -1.364) 5.977 4.329 ( 2.006 -5.616 3.073) 6.709 4.466 ( -0.139 -5.074 3.342) 6.077 4.866 ( 2.483 -10.268 2.795) 10.927 5.066 ( -1.285 -8.862 1.684) 9.112 8.696 ( 1.296 3.083 0.836) 3.447 8.761 ( -1.643 2.840 -0.524) 3.323 9.046 ( 3.614 2.804 -0.753) 4.636 9.152 ( -0.555 3.411 -3.208) 4.716 10.010 ( 1.117 -0.576 5.186) 5.336 10.126 ( -3.848 0.302 2.204) 4.444 20.988 ( 2.164 10.370 -3.029) 11.018 21.194 ( -2.157 16.891 -1.280) 17.076 21.527 ( -0.738 0.924 -8.458) 8.541 21.683 ( -2.514 3.682 -7.378) 8.620 22.878 ( 3.170 -4.126 1.392) 5.386 22.989 ( 1.048 -3.010 -0.401) 3.212 ======================= Grid point 220 (75/150) ======================= q-point: (-0.50 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( -0.000 -2.921 7.033) 7.616 1.484 ( 0.000 1.078 3.835) 3.984 1.522 ( -0.000 3.151 4.759) 5.707 1.644 ( 0.000 3.027 6.850) 7.489 1.857 ( 0.000 -3.332 -1.966) 3.869 1.912 ( -0.000 -2.650 -0.023) 2.651 2.296 ( 0.000 1.666 -7.043) 7.237 2.317 ( -0.000 4.062 -5.743) 7.034 2.448 ( -0.000 10.263 2.272) 10.511 2.516 ( 0.000 11.491 2.043) 11.671 2.899 ( -0.000 1.492 3.208) 3.538 2.931 ( 0.000 0.996 3.493) 3.632 3.845 ( -0.000 -8.217 -1.045) 8.283 3.897 ( 0.000 -7.602 -1.609) 7.771 4.360 ( 0.000 -4.947 4.090) 6.418 4.460 ( -0.000 -4.763 3.131) 5.700 4.891 ( -0.000 -10.590 3.717) 11.223 5.049 ( -0.000 -9.736 3.252) 10.264 8.727 ( -0.000 3.024 -0.118) 3.026 8.727 ( 0.000 3.072 -0.147) 3.076 9.090 ( 0.000 2.962 -1.708) 3.419 9.139 ( -0.000 3.455 -1.808) 3.900 10.035 ( 0.000 0.181 3.412) 3.417 10.075 ( 0.000 -0.164 3.369) 3.373 21.018 ( 0.000 11.081 -4.159) 11.835 21.164 ( -0.000 17.052 -2.487) 17.232 21.521 ( 0.000 -0.665 -8.884) 8.909 21.658 ( 0.000 4.768 -6.669) 8.198 22.910 ( 0.000 -3.971 0.910) 4.074 22.998 ( 0.000 -3.288 0.199) 3.294 ======================= Grid point 225 (76/150) ======================= q-point: ( 0.00 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 0.000 12.204 4.986) 13.183 1.233 ( 0.000 15.634 4.541) 16.280 1.609 ( 0.000 9.817 -3.277) 10.349 1.795 ( 0.000 7.006 -0.988) 7.076 1.841 ( 0.000 3.826 0.215) 3.832 2.045 ( 0.000 7.224 2.857) 7.768 2.271 ( 0.000 -1.801 2.999) 3.498 2.335 ( 0.000 -3.558 3.055) 4.690 2.611 ( 0.000 -4.094 -1.006) 4.216 2.658 ( 0.000 4.357 3.689) 5.709 2.837 ( 0.000 1.421 -2.503) 2.878 3.282 ( 0.000 4.184 -7.313) 8.425 3.298 ( 0.000 -7.270 7.094) 10.158 3.648 ( 0.000 -6.575 1.914) 6.848 4.227 ( 0.000 -5.716 -1.343) 5.872 4.327 ( 0.000 -5.192 3.640) 6.341 4.655 ( 0.000 0.928 -6.726) 6.790 4.907 ( 0.000 -5.825 -7.477) 9.478 8.780 ( 0.000 2.215 4.882) 5.361 8.814 ( 0.000 2.067 1.083) 2.334 8.909 ( 0.000 2.459 -0.882) 2.612 9.173 ( 0.000 0.723 -5.298) 5.347 9.966 ( 0.000 -2.457 7.610) 7.997 10.324 ( 0.000 -1.374 -1.121) 1.773 21.038 ( 0.000 -0.736 9.257) 9.287 21.363 ( 0.000 9.495 5.630) 11.039 21.839 ( 0.000 12.396 -4.380) 13.147 21.858 ( 0.000 0.221 -7.605) 7.608 22.679 ( 0.000 5.171 -0.407) 5.187 22.868 ( 0.000 -0.752 -2.760) 2.861 ======================= Grid point 226 (77/150) ======================= q-point: ( 0.12 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( -2.356 12.346 5.671) 13.790 1.338 ( 6.578 12.236 5.025) 14.773 1.591 ( -0.919 7.608 -3.332) 8.357 1.820 ( 0.171 4.449 0.296) 4.462 1.859 ( 2.572 4.154 -2.281) 5.393 2.061 ( 1.106 5.556 1.724) 5.921 2.265 ( -0.123 0.606 4.288) 4.332 2.318 ( -1.184 -1.961 2.438) 3.345 2.578 ( -2.093 -2.489 -0.525) 3.294 2.709 ( 3.371 3.818 2.089) 5.505 2.829 ( -0.353 1.584 -1.021) 1.918 3.193 ( -5.532 3.299 -3.571) 7.365 3.369 ( 4.612 -7.719 4.214) 9.930 3.700 ( 4.356 -5.281 0.586) 6.871 4.211 ( -1.209 -5.330 -0.000) 5.465 4.334 ( 0.568 -5.414 3.922) 6.710 4.654 ( 0.115 -1.261 -5.780) 5.917 4.923 ( 1.072 -6.159 -6.380) 8.932 8.754 ( -1.387 2.539 3.404) 4.468 8.833 ( 0.757 1.963 0.862) 2.274 8.945 ( 3.518 2.779 0.108) 4.485 9.182 ( 0.893 1.009 -4.887) 5.069 9.965 ( -0.054 -2.246 7.284) 7.622 10.289 ( -3.334 -0.876 -0.664) 3.510 21.042 ( 0.679 0.693 5.748) 5.829 21.405 ( 3.805 9.400 5.732) 11.648 21.766 ( -5.692 4.822 -7.764) 10.767 21.872 ( -0.171 7.742 -4.679) 9.047 22.704 ( 2.483 3.749 0.330) 4.508 22.885 ( 1.531 -0.999 -2.408) 3.023 ======================= Grid point 227 (78/150) ======================= q-point: ( 0.25 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 354 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 5.049 7.814 5.886) 11.010 1.444 ( 4.629 9.136 5.604) 11.674 1.596 ( 1.375 4.080 -2.922) 5.204 1.791 ( -2.833 1.565 0.467) 3.270 1.886 ( -1.322 1.406 -1.636) 2.530 2.040 ( -3.677 -1.517 -0.949) 4.089 2.281 ( 0.857 0.953 -0.659) 1.441 2.330 ( 3.305 6.264 4.152) 8.210 2.551 ( 0.131 2.170 -0.362) 2.204 2.747 ( 0.107 3.835 0.832) 3.925 2.845 ( 2.112 2.922 2.050) 4.147 3.102 ( -3.662 3.687 -1.030) 5.297 3.471 ( 5.861 -9.198 2.890) 11.283 3.774 ( 2.501 -5.367 -1.658) 6.149 4.198 ( 0.350 -4.751 2.778) 5.515 4.346 ( 0.708 -5.464 4.510) 7.120 4.665 ( 1.021 -4.955 -2.905) 5.834 4.925 ( -1.171 -7.495 -3.635) 8.411 8.741 ( 0.085 2.747 2.066) 3.439 8.835 ( -0.480 2.320 -0.221) 2.380 9.028 ( 4.753 3.319 0.709) 5.841 9.203 ( 1.109 1.871 -3.726) 4.314 9.969 ( 0.607 -1.738 6.274) 6.538 10.210 ( -4.572 -0.307 0.294) 4.592 21.073 ( 2.635 2.846 -0.418) 3.901 21.483 ( 3.673 11.122 4.224) 12.451 21.640 ( -6.852 2.122 -9.417) 11.838 21.852 ( -1.749 9.474 -3.280) 10.177 22.765 ( 3.547 1.076 1.287) 3.923 22.917 ( 1.540 -1.473 -1.580) 2.653 ======================= Grid point 228 (79/150) ======================= q-point: ( 0.38 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 9.991 2.735 4.716) 11.382 1.529 ( 4.389 6.048 4.201) 8.573 1.610 ( -2.232 2.581 0.169) 3.416 1.732 ( -2.167 -2.526 0.076) 3.329 1.806 ( -4.993 0.491 0.630) 5.056 1.951 ( -5.110 -2.343 -0.530) 5.647 2.296 ( 0.901 0.245 -5.134) 5.218 2.383 ( 1.233 4.739 -3.255) 5.880 2.606 ( 4.662 9.623 3.238) 11.172 2.729 ( -1.416 4.776 1.151) 5.112 2.897 ( 3.111 3.870 4.226) 6.521 3.043 ( -2.979 4.031 2.523) 5.611 3.586 ( 5.833 -9.416 0.152) 11.077 3.777 ( -2.120 -7.460 -3.316) 8.435 4.235 ( 3.218 -3.706 5.115) 7.089 4.357 ( 0.159 -5.423 4.699) 7.177 4.688 ( 1.255 -7.348 -0.036) 7.455 4.880 ( -3.011 -9.299 -0.519) 9.789 8.756 ( 1.299 2.789 0.738) 3.164 8.817 ( -1.363 2.633 -0.585) 3.022 9.114 ( 3.895 3.802 0.259) 5.449 9.216 ( 0.079 2.999 -2.103) 3.663 9.993 ( 1.965 -1.178 4.659) 5.192 10.124 ( -4.286 -0.466 1.460) 4.552 21.139 ( 4.008 4.642 -5.131) 7.997 21.473 ( -5.489 6.184 -8.769) 12.053 21.580 ( 1.606 8.138 0.825) 8.336 21.814 ( -1.903 9.161 -2.209) 9.613 22.828 ( 2.691 -0.645 1.113) 2.983 22.937 ( 0.557 -1.857 -0.591) 2.026 ======================= Grid point 229 (80/150) ======================= q-point: (-0.50 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( -0.000 0.092 3.025) 3.026 1.505 ( 0.000 1.184 2.464) 2.734 1.601 ( -0.000 4.177 3.554) 5.484 1.684 ( 0.000 0.005 2.098) 2.098 1.791 ( 0.000 -3.002 -1.695) 3.447 1.878 ( -0.000 -0.283 0.800) 0.849 2.307 ( -0.000 0.595 -6.736) 6.762 2.391 ( -0.000 3.248 -5.743) 6.598 2.666 ( -0.000 10.341 3.131) 10.805 2.708 ( 0.000 6.759 1.870) 7.014 2.950 ( -0.000 3.234 4.082) 5.208 2.991 ( 0.000 4.977 5.403) 7.346 3.671 ( -0.000 -8.744 -2.241) 9.027 3.725 ( 0.000 -9.156 -2.390) 9.463 4.281 ( 0.000 -2.899 5.065) 5.836 4.352 ( -0.000 -5.654 5.078) 7.599 4.704 ( -0.000 -7.848 0.826) 7.891 4.842 ( -0.000 -10.521 1.158) 10.584 8.785 ( -0.000 2.722 -0.193) 2.729 8.787 ( 0.000 2.804 -0.265) 2.816 9.159 ( 0.000 3.861 -0.603) 3.908 9.211 ( -0.000 3.659 -0.786) 3.743 10.035 ( 0.000 -0.332 2.901) 2.920 10.059 ( -0.000 -1.299 2.935) 3.210 21.193 ( -0.000 6.147 -6.848) 9.202 21.400 ( 0.000 2.731 -10.920) 11.257 21.603 ( -0.000 11.889 1.916) 12.043 21.793 ( 0.000 8.311 -1.733) 8.490 22.856 ( 0.000 -1.086 0.580) 1.231 22.941 ( 0.000 -2.035 0.052) 2.036 ======================= Grid point 234 (81/150) ======================= q-point: ( 0.00 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( 0.000 11.796 -0.562) 11.809 1.520 ( 0.000 13.036 3.274) 13.441 1.788 ( 0.000 7.647 -2.251) 7.971 1.876 ( 0.000 1.734 -4.443) 4.769 1.909 ( 0.000 3.137 -2.828) 4.223 2.058 ( 0.000 -4.557 -5.733) 7.323 2.259 ( 0.000 -4.021 3.209) 5.145 2.358 ( 0.000 8.243 10.877) 13.648 2.537 ( 0.000 -3.063 -0.513) 3.106 2.717 ( 0.000 1.471 3.729) 4.009 2.841 ( 0.000 -0.400 2.456) 2.488 3.139 ( 0.000 -8.117 7.089) 10.777 3.365 ( 0.000 3.393 -6.233) 7.097 3.535 ( 0.000 -4.699 1.779) 5.024 4.129 ( 0.000 -3.980 -0.930) 4.088 4.258 ( 0.000 -1.783 2.606) 3.158 4.673 ( 0.000 0.803 -7.585) 7.627 4.826 ( 0.000 -2.397 -7.951) 8.304 8.814 ( 0.000 1.210 4.641) 4.796 8.852 ( 0.000 1.670 1.188) 2.049 8.950 ( 0.000 1.625 -0.842) 1.830 9.174 ( 0.000 -0.441 -3.821) 3.846 9.928 ( 0.000 -1.458 6.632) 6.791 10.304 ( 0.000 -0.683 -1.990) 2.103 21.025 ( 0.000 -0.561 9.405) 9.422 21.483 ( 0.000 3.260 7.896) 8.542 21.862 ( 0.000 0.178 -7.810) 7.812 22.064 ( 0.000 9.441 -5.026) 10.696 22.775 ( 0.000 3.575 -0.819) 3.668 22.879 ( 0.000 2.212 -1.018) 2.435 ======================= Grid point 235 (82/150) ======================= q-point: ( 0.12 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( -3.703 12.643 0.457) 13.182 1.564 ( 2.963 10.205 2.689) 10.962 1.738 ( -3.573 6.731 -2.978) 8.182 1.867 ( -1.766 1.149 -2.855) 3.549 1.920 ( 0.185 1.334 -2.891) 3.189 2.029 ( -2.886 -5.369 -5.189) 8.005 2.261 ( 0.413 -2.309 2.458) 3.397 2.404 ( 4.038 8.105 8.791) 12.620 2.540 ( 1.227 -0.803 0.281) 1.493 2.760 ( 3.191 0.816 2.484) 4.125 2.841 ( 0.623 0.137 3.372) 3.432 3.182 ( 3.487 -6.483 5.497) 9.187 3.278 ( -5.412 0.543 -2.608) 6.032 3.612 ( 5.000 -3.491 -1.273) 6.229 4.123 ( -0.380 -3.404 0.698) 3.495 4.259 ( 0.194 -2.089 3.005) 3.665 4.648 ( -2.145 0.646 -6.688) 7.053 4.826 ( -0.481 -3.716 -7.090) 8.019 8.796 ( -1.054 1.579 3.259) 3.771 8.867 ( 0.833 1.394 0.843) 1.830 8.994 ( 4.168 2.090 0.237) 4.669 9.189 ( 1.522 -0.183 -3.340) 3.675 9.929 ( 0.148 -1.426 6.346) 6.506 10.275 ( -2.849 -0.530 -1.615) 3.318 21.043 ( 1.960 -0.235 6.180) 6.488 21.527 ( 4.385 3.452 8.113) 9.847 21.796 ( -6.108 0.325 -8.714) 10.646 22.072 ( 0.203 9.361 -4.004) 10.183 22.786 ( 1.060 3.439 -0.317) 3.613 22.889 ( 0.966 1.770 -1.128) 2.311 ======================= Grid point 236 (83/150) ======================= q-point: ( 0.25 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 354 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 0.135 10.440 1.263) 10.517 1.606 ( 1.165 6.815 1.819) 7.149 1.689 ( -0.976 4.791 -2.660) 5.566 1.802 ( -5.242 -0.053 -1.665) 5.500 1.876 ( -4.639 -2.939 -1.383) 5.663 1.969 ( -2.929 -3.656 -4.556) 6.535 2.279 ( 1.467 -0.125 0.937) 1.745 2.461 ( 1.247 5.208 0.311) 5.364 2.623 ( 7.175 4.512 4.636) 9.661 2.791 ( 0.229 0.809 1.905) 2.083 2.888 ( 3.728 1.192 3.563) 5.293 3.160 ( -3.461 1.402 0.787) 3.816 3.305 ( 5.905 -6.898 3.220) 9.634 3.673 ( 0.815 -4.548 -4.229) 6.263 4.129 ( 1.357 -2.249 4.502) 5.212 4.267 ( 0.601 -2.408 3.749) 4.496 4.607 ( -1.891 -0.919 -4.246) 4.738 4.794 ( -2.987 -5.695 -4.830) 8.043 8.787 ( 0.201 1.777 1.866) 2.585 8.874 ( -0.156 1.568 -0.219) 1.591 9.091 ( 5.468 2.836 1.064) 6.251 9.228 ( 2.352 0.683 -2.133) 3.248 9.937 ( 0.871 -1.382 5.500) 5.738 10.202 ( -4.522 -0.422 -0.629) 4.585 21.100 ( 3.886 0.405 -0.275) 3.916 21.635 ( 5.567 4.437 6.100) 9.375 21.656 ( -7.236 0.218 -8.743) 11.351 22.056 ( -1.943 9.318 -2.045) 9.735 22.814 ( 1.805 2.941 0.481) 3.484 22.910 ( 1.077 1.033 -1.230) 1.934 ======================= Grid point 237 (84/150) ======================= q-point: ( 0.38 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 5.218 5.757 1.301) 7.878 1.621 ( 1.100 2.689 -0.276) 2.918 1.659 ( -7.947 -0.832 -0.499) 8.006 1.698 ( -0.427 2.701 -0.181) 2.741 1.786 ( -3.698 -2.239 -1.412) 4.548 1.914 ( -2.669 -1.408 -3.180) 4.383 2.316 ( 2.154 1.673 -1.177) 2.970 2.460 ( -1.089 3.283 -3.755) 5.105 2.761 ( 5.842 4.975 4.370) 8.831 2.794 ( 0.460 3.007 2.328) 3.831 2.956 ( 3.234 1.385 3.895) 5.249 3.110 ( -2.232 1.589 3.498) 4.444 3.425 ( 6.310 -6.124 0.645) 8.817 3.642 ( -3.687 -5.717 -4.906) 8.387 4.181 ( 3.794 -1.832 6.500) 7.747 4.276 ( 0.011 -2.460 4.192) 4.861 4.583 ( -0.400 -3.185 -1.561) 3.569 4.717 ( -4.512 -6.896 -2.091) 8.502 8.802 ( 1.306 1.837 0.609) 2.335 8.861 ( -1.191 1.745 -0.661) 2.214 9.188 ( 4.239 3.426 0.966) 5.535 9.266 ( 1.311 1.926 -0.745) 2.446 9.967 ( 2.284 -1.345 4.138) 4.914 10.111 ( -4.780 -0.722 0.768) 4.895 21.190 ( 5.410 1.117 -5.782) 7.996 21.496 ( -7.926 -0.332 -10.804) 13.404 21.761 ( 6.187 6.827 5.509) 10.735 22.000 ( -3.708 8.322 0.165) 9.113 22.850 ( 1.741 2.349 0.435) 2.956 22.924 ( 0.325 0.567 -0.853) 1.075 ======================= Grid point 238 (85/150) ======================= q-point: (-0.50 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( -0.000 2.132 0.103) 2.134 1.523 ( 0.000 0.062 1.621) 1.622 1.660 ( 0.000 -0.997 -1.412) 1.729 1.665 ( -0.000 1.806 0.432) 1.857 1.761 ( -0.000 0.586 -1.600) 1.704 1.883 ( 0.000 -0.122 -2.309) 2.313 2.343 ( -0.000 3.048 -2.686) 4.062 2.441 ( 0.000 1.719 -3.961) 4.318 2.795 ( 0.000 3.060 2.414) 3.897 2.825 ( -0.000 5.505 2.891) 6.218 3.003 ( -0.000 1.468 4.074) 4.331 3.075 ( 0.000 1.837 5.407) 5.711 3.526 ( 0.000 -5.228 -2.806) 5.934 3.564 ( 0.000 -6.515 -2.237) 6.888 4.244 ( 0.000 -1.031 5.173) 5.275 4.258 ( -0.000 -3.372 5.518) 6.466 4.587 ( -0.000 -4.008 -0.737) 4.075 4.658 ( -0.000 -7.510 -0.422) 7.522 8.831 ( -0.000 1.826 -0.284) 1.848 8.833 ( 0.000 1.821 -0.362) 1.857 9.235 ( 0.000 3.552 0.420) 3.577 9.275 ( -0.000 2.640 0.243) 2.651 10.023 ( 0.000 -0.822 2.412) 2.548 10.030 ( -0.000 -1.481 2.471) 2.881 21.274 ( -0.000 2.626 -8.288) 8.695 21.388 ( 0.000 -1.779 -10.543) 10.692 21.843 ( -0.000 9.889 3.845) 10.611 21.943 ( 0.000 5.860 1.777) 6.123 22.870 ( -0.000 2.163 -0.079) 2.164 22.926 ( 0.000 0.359 -0.312) 0.476 ======================= Grid point 243 (86/150) ======================= q-point: ( 0.00 0.45 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 0.000 6.694 -4.231) 7.919 1.726 ( 0.000 6.716 2.091) 7.034 1.886 ( 0.000 1.878 -0.990) 2.122 1.886 ( 0.000 -0.604 -6.539) 6.567 1.931 ( 0.000 -1.704 -3.521) 3.911 1.984 ( 0.000 -0.574 -4.115) 4.155 2.190 ( 0.000 -2.319 3.418) 4.130 2.489 ( 0.000 3.914 8.502) 9.360 2.500 ( 0.000 -0.694 -0.340) 0.773 2.728 ( 0.000 0.038 4.036) 4.036 2.828 ( 0.000 -0.654 5.098) 5.140 3.011 ( 0.000 -3.929 7.261) 8.256 3.406 ( 0.000 0.900 -5.729) 5.799 3.469 ( 0.000 -1.786 1.279) 2.197 4.075 ( 0.000 -1.406 -0.482) 1.487 4.245 ( 0.000 0.013 2.577) 2.577 4.684 ( 0.000 0.322 -8.056) 8.063 4.801 ( 0.000 -0.462 -7.629) 7.643 8.829 ( 0.000 0.358 4.390) 4.405 8.876 ( 0.000 0.633 1.213) 1.368 8.972 ( 0.000 0.562 -0.788) 0.967 9.164 ( 0.000 -0.331 -2.898) 2.917 9.908 ( 0.000 -0.486 5.978) 5.998 10.295 ( 0.000 -0.199 -2.540) 2.548 21.017 ( 0.000 -0.209 9.494) 9.496 21.518 ( 0.000 0.685 8.897) 8.923 21.865 ( 0.000 0.069 -7.932) 7.933 22.190 ( 0.000 3.135 -6.457) 7.178 22.814 ( 0.000 0.826 0.522) 0.977 22.933 ( 0.000 2.007 -0.398) 2.047 ======================= Grid point 244 (87/150) ======================= q-point: ( 0.12 0.45 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( -3.271 7.743 -3.185) 8.989 1.720 ( -0.413 4.883 1.182) 5.041 1.828 ( -4.118 1.215 -3.759) 5.707 1.876 ( -4.810 -4.140 -2.938) 6.993 1.892 ( -1.417 2.059 -3.744) 4.502 1.954 ( -2.528 -2.060 -3.604) 4.861 2.222 ( 2.683 -1.268 3.195) 4.361 2.514 ( 2.014 2.454 1.113) 3.364 2.555 ( 5.478 1.610 5.753) 8.105 2.766 ( 3.112 0.522 3.243) 4.525 2.824 ( 0.450 -1.660 5.113) 5.395 3.074 ( 5.753 -3.103 6.286) 9.069 3.286 ( -7.014 0.012 -1.190) 7.114 3.565 ( 4.530 -1.266 -3.304) 5.748 4.079 ( 0.585 -1.089 1.416) 1.880 4.241 ( -0.226 -0.146 2.785) 2.798 4.670 ( -1.620 1.076 -7.204) 7.462 4.772 ( -2.884 -1.663 -6.961) 7.716 8.816 ( -0.808 0.505 3.155) 3.296 8.886 ( 0.792 0.503 0.745) 1.198 9.024 ( 4.782 0.807 0.246) 4.855 9.182 ( 1.892 -0.259 -2.285) 2.978 9.909 ( 0.152 -0.491 5.716) 5.739 10.268 ( -2.740 -0.174 -2.177) 3.503 21.039 ( 2.260 -0.152 6.442) 6.829 21.565 ( 4.725 0.747 9.164) 10.337 21.799 ( -6.186 0.046 -8.733) 10.702 22.198 ( 0.316 3.190 -5.163) 6.077 22.825 ( 1.094 0.848 0.683) 1.544 22.936 ( 0.363 1.870 -0.656) 2.014 ======================= Grid point 245 (88/150) ======================= q-point: ( 0.25 0.45 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 354 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.459 ( -3.093 7.056 -1.518) 7.852 1.706 ( -2.473 3.230 -1.122) 4.220 1.735 ( -4.600 -0.741 -2.535) 5.304 1.783 ( -4.044 -4.437 -1.573) 6.206 1.832 ( -3.965 3.027 -3.108) 5.878 1.914 ( -1.702 -2.457 -4.338) 5.268 2.279 ( 3.213 0.030 2.750) 4.230 2.541 ( 0.151 2.584 -2.008) 3.276 2.687 ( 7.492 1.352 6.088) 9.748 2.811 ( 2.088 1.961 3.431) 4.469 2.871 ( 3.585 -2.635 2.749) 5.230 3.171 ( -2.801 0.519 2.171) 3.582 3.211 ( 6.182 -2.757 4.332) 8.036 3.606 ( -0.294 -1.904 -5.847) 6.156 4.105 ( 2.204 -0.436 5.470) 5.913 4.242 ( 0.382 -0.407 3.047) 3.098 4.621 ( -3.247 1.913 -4.887) 6.171 4.700 ( -4.402 -3.667 -5.129) 7.690 8.810 ( 0.297 0.597 1.723) 1.848 8.895 ( -0.005 0.547 -0.250) 0.601 9.133 ( 6.126 1.222 1.062) 6.336 9.234 ( 3.188 0.022 -0.881) 3.307 9.918 ( 0.822 -0.525 4.959) 5.054 10.196 ( -4.640 -0.193 -1.157) 4.786 21.102 ( 4.256 -0.025 0.071) 4.257 21.654 ( -8.395 -0.045 -9.910) 12.988 21.687 ( 7.612 1.052 8.653) 11.573 22.182 ( -2.223 3.187 -2.480) 4.609 22.854 ( 1.860 1.008 0.859) 2.284 22.945 ( 0.388 1.510 -1.135) 1.929 ======================= Grid point 246 (89/150) ======================= q-point: ( 0.38 0.45 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( 0.433 3.869 -0.626) 3.943 1.595 ( -6.521 -2.012 -1.878) 7.078 1.687 ( -1.902 1.503 -0.606) 2.499 1.716 ( -3.190 -1.456 -1.803) 3.943 1.793 ( 0.143 2.834 -3.023) 4.146 1.880 ( -1.754 -1.964 -4.511) 5.223 2.347 ( 3.900 1.052 1.208) 4.216 2.510 ( -3.086 1.502 -2.729) 4.385 2.806 ( 4.288 0.936 4.344) 6.175 2.867 ( 2.926 3.473 2.467) 5.168 2.936 ( 3.827 -2.798 3.027) 5.625 3.114 ( -2.940 -0.348 3.384) 4.496 3.351 ( 7.095 -1.703 2.312) 7.654 3.563 ( -3.713 -2.047 -5.320) 6.803 4.162 ( 3.567 -0.282 7.072) 7.925 4.250 ( 0.059 -0.497 3.317) 3.355 4.561 ( -2.535 0.708 -2.208) 3.435 4.612 ( -4.410 -3.744 -2.682) 6.377 8.827 ( 1.327 0.632 0.513) 1.557 8.884 ( -1.110 0.601 -0.715) 1.451 9.240 ( 4.606 1.602 1.228) 5.029 9.289 ( 2.187 0.453 0.331) 2.258 9.946 ( 2.275 -0.589 3.743) 4.419 10.099 ( -5.160 -0.357 0.353) 5.184 21.200 ( 6.004 0.158 -5.613) 8.221 21.490 ( -8.471 -0.228 -10.326) 13.358 21.842 ( 8.182 1.775 6.527) 10.616 22.112 ( -5.022 2.799 0.552) 5.776 22.892 ( 1.964 1.333 0.463) 2.418 22.947 ( -0.273 1.054 -1.114) 1.558 ======================= Grid point 247 (90/150) ======================= q-point: (-0.50 0.45 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( -0.000 1.638 -1.066) 1.954 1.499 ( 0.000 -1.844 -0.322) 1.872 1.668 ( 0.000 1.180 -1.490) 1.901 1.681 ( -0.000 0.116 -1.212) 1.218 1.803 ( -0.000 2.892 -3.162) 4.285 1.858 ( 0.000 -2.329 -4.406) 4.983 2.411 ( -0.000 3.181 -0.603) 3.238 2.452 ( 0.000 -0.776 -1.571) 1.752 2.852 ( 0.000 2.804 2.540) 3.783 2.885 ( 0.000 0.426 2.723) 2.757 3.014 ( -0.000 0.765 3.276) 3.364 3.055 ( 0.000 -2.706 3.841) 4.699 3.468 ( -0.000 -1.033 -1.675) 1.968 3.478 ( 0.000 -2.192 -1.394) 2.598 4.224 ( 0.000 -0.320 5.130) 5.140 4.230 ( -0.000 -0.591 5.051) 5.086 4.540 ( -0.000 -0.842 -1.182) 1.452 4.557 ( 0.000 -2.759 -1.171) 2.997 8.856 ( -0.000 0.690 -0.368) 0.782 8.857 ( 0.000 0.569 -0.402) 0.696 9.292 ( 0.000 1.985 1.026) 2.235 9.307 ( -0.000 0.455 0.956) 1.059 10.008 ( 0.001 -0.509 2.100) 2.161 10.008 ( -0.001 -0.597 2.124) 2.207 21.315 ( -0.000 1.813 -8.773) 8.959 21.351 ( 0.000 -1.881 -9.401) 9.588 21.977 ( -0.000 3.945 3.898) 5.546 22.008 ( 0.000 0.772 3.313) 3.402 22.919 ( -0.000 2.119 -0.384) 2.154 22.937 ( 0.000 0.223 -0.440) 0.493 ======================= Grid point 297 (91/150) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 0.000 0.000 11.379) 11.379 1.017 ( 0.000 0.000 15.287) 15.287 1.092 ( 0.000 0.000 -7.999) 7.999 1.474 ( 0.000 0.000 -5.779) 5.779 1.725 ( 0.000 0.000 17.459) 17.459 1.961 ( 0.000 0.000 3.727) 3.727 2.291 ( 0.000 0.000 0.438) 0.438 2.359 ( 0.000 0.000 -2.149) 2.149 2.525 ( 0.000 0.000 4.418) 4.418 2.701 ( 0.000 0.000 -3.893) 3.893 2.714 ( 0.000 0.000 -0.543) 0.543 3.021 ( 0.000 0.000 -13.441) 13.441 3.656 ( 0.000 0.000 9.137) 9.137 3.907 ( 0.000 0.000 -2.400) 2.400 4.480 ( 0.000 0.000 -1.018) 1.018 4.521 ( 0.000 0.000 -3.817) 3.817 4.928 ( 0.000 0.000 8.308) 8.308 5.157 ( 0.000 0.000 -3.231) 3.231 8.736 ( 0.000 0.000 3.928) 3.928 8.761 ( 0.000 0.000 0.085) 0.085 8.767 ( 0.000 0.000 -0.219) 0.219 8.910 ( 0.000 0.000 -4.723) 4.723 10.260 ( 0.000 0.000 3.625) 3.625 10.374 ( 0.000 0.000 -2.045) 2.045 20.875 ( 0.000 0.000 0.929) 0.929 20.943 ( 0.000 0.000 -2.489) 2.489 21.262 ( 0.000 0.000 11.109) 11.109 21.685 ( 0.000 0.000 -9.849) 9.849 22.712 ( 0.000 0.000 3.504) 3.504 22.843 ( 0.000 0.000 -3.062) 3.062 ======================= Grid point 298 (92/150) ======================= q-point: ( 0.12 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 17.049 0.000 8.099) 18.875 1.080 ( 6.278 0.000 14.020) 15.361 1.214 ( 11.508 0.000 -6.819) 13.377 1.507 ( 3.395 0.000 -5.489) 6.454 1.759 ( 3.721 0.000 16.394) 16.812 1.952 ( -1.067 0.000 4.516) 4.640 2.258 ( -3.392 0.000 0.818) 3.489 2.336 ( -2.371 0.000 -2.252) 3.270 2.436 ( -6.791 0.000 2.838) 7.360 2.657 ( -4.719 0.000 -5.634) 7.349 2.777 ( 4.287 0.000 0.238) 4.293 2.997 ( -1.536 0.000 -10.100) 10.216 3.742 ( 7.760 0.000 7.750) 10.967 3.939 ( 2.686 0.000 -1.375) 3.017 4.474 ( -0.447 0.000 -0.782) 0.901 4.529 ( 0.960 0.000 -3.141) 3.285 5.013 ( 7.724 0.000 5.725) 9.614 5.183 ( 2.578 0.000 -2.106) 3.329 8.686 ( -2.547 0.000 2.908) 3.866 8.752 ( -1.472 0.000 -0.668) 1.617 8.827 ( 4.199 0.000 0.421) 4.220 8.926 ( 1.507 0.000 -4.013) 4.286 10.242 ( -1.781 0.000 3.122) 3.594 10.313 ( -5.586 0.000 0.203) 5.590 20.841 ( -7.702 0.000 2.246) 8.023 20.855 ( -2.063 0.000 0.263) 2.079 21.313 ( 3.148 0.000 3.905) 5.016 21.636 ( -4.587 0.000 -10.156) 11.144 22.808 ( 8.405 0.000 1.490) 8.536 22.881 ( 3.573 0.000 -1.928) 4.060 ======================= Grid point 299 (93/150) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 14.683 0.000 7.456) 16.468 1.241 ( 10.019 0.000 11.160) 14.998 1.474 ( 14.101 0.000 -4.867) 14.917 1.600 ( 6.087 0.000 -5.404) 8.140 1.869 ( 7.504 0.000 13.110) 15.106 1.918 ( -2.460 0.000 6.459) 6.912 2.166 ( -5.807 0.000 1.594) 6.022 2.270 ( -4.443 0.000 -2.632) 5.164 2.307 ( -6.495 0.000 0.101) 6.495 2.534 ( -7.441 0.000 -6.801) 10.081 2.847 ( 3.059 0.000 0.976) 3.211 2.979 ( -0.513 0.000 -5.763) 5.786 3.901 ( 7.649 0.000 4.989) 9.132 3.988 ( 2.190 0.000 -0.051) 2.190 4.473 ( 0.731 0.000 0.395) 0.831 4.557 ( 1.728 0.000 -2.008) 2.649 5.171 ( 7.622 0.000 3.353) 8.327 5.244 ( 3.364 0.000 0.405) 3.388 8.650 ( -1.241 0.000 2.296) 2.610 8.717 ( -1.993 0.000 -1.058) 2.257 8.907 ( 3.971 0.000 -0.665) 4.026 8.960 ( 1.910 0.000 -2.899) 3.472 10.197 ( -2.807 0.000 2.159) 3.541 10.198 ( -5.553 0.000 3.059) 6.340 20.717 ( -4.600 0.000 2.429) 5.202 20.801 ( -3.405 0.000 -1.276) 3.636 21.353 ( 1.171 0.000 -1.668) 2.038 21.536 ( -5.300 0.000 -9.895) 11.225 22.957 ( 3.867 0.000 -0.234) 3.874 22.963 ( 6.551 0.000 -0.787) 6.598 ======================= Grid point 300 (94/150) ======================= q-point: ( 0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( 10.164 0.000 7.803) 12.814 1.463 ( 8.890 0.000 8.532) 12.322 1.699 ( 7.064 0.000 -0.748) 7.104 1.715 ( 4.535 0.000 -2.873) 5.368 1.876 ( 0.038 0.000 6.120) 6.120 1.986 ( 0.142 0.000 6.686) 6.687 2.097 ( 2.965 0.000 2.964) 4.192 2.171 ( -5.600 0.000 -3.475) 6.590 2.189 ( -5.377 0.000 -3.393) 6.358 2.392 ( -7.222 0.000 -4.786) 8.664 2.898 ( 2.321 0.000 1.389) 2.705 2.966 ( -1.042 0.000 -2.501) 2.709 4.008 ( 3.274 0.000 1.500) 3.601 4.021 ( 1.290 0.000 -0.031) 1.290 4.508 ( 2.730 0.000 1.938) 3.348 4.580 ( 0.245 0.000 -0.337) 0.417 5.282 ( 3.834 0.000 3.541) 5.219 5.300 ( 2.214 0.000 2.741) 3.523 8.639 ( 0.066 0.000 1.135) 1.137 8.680 ( -1.818 0.000 -0.833) 2.000 8.971 ( 2.563 0.000 -1.376) 2.910 8.992 ( 1.233 0.000 -2.102) 2.437 10.120 ( -2.359 0.000 3.441) 4.172 10.143 ( -2.602 0.000 1.772) 3.149 20.667 ( -0.789 0.000 -0.133) 0.800 20.733 ( -3.398 0.000 -2.442) 4.184 21.369 ( 0.850 0.000 -4.510) 4.590 21.448 ( -3.725 0.000 -8.463) 9.247 23.020 ( 2.536 0.000 0.286) 2.552 23.044 ( 2.037 0.000 -0.974) 2.258 ======================= Grid point 301 (95/150) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( -0.000 0.000 5.854) 5.854 1.569 ( 0.000 0.000 5.854) 5.854 1.727 ( -0.684 0.000 6.448) 6.484 1.727 ( 0.684 0.000 6.448) 6.484 1.951 ( -1.933 0.000 0.306) 1.957 1.951 ( 1.933 0.000 0.306) 1.957 2.094 ( -0.048 0.000 -3.405) 3.405 2.094 ( 0.048 0.000 -3.405) 3.405 2.250 ( -7.517 0.000 -1.437) 7.653 2.250 ( 7.517 0.000 -1.437) 7.653 2.938 ( -1.480 0.000 0.261) 1.503 2.938 ( 1.480 0.000 0.261) 1.503 4.035 ( -0.000 0.000 -0.150) 0.150 4.035 ( 0.000 0.000 -0.150) 0.150 4.560 ( -1.634 0.000 1.480) 2.205 4.560 ( 1.634 0.000 1.480) 2.205 5.320 ( -0.021 0.000 3.825) 3.825 5.320 ( 0.021 0.000 3.825) 3.825 8.651 ( -1.130 0.000 -0.037) 1.131 8.651 ( 1.130 0.000 -0.037) 1.131 9.001 ( -0.166 0.000 -1.699) 1.707 9.001 ( 0.166 0.000 -1.699) 1.707 10.107 ( -0.446 0.000 2.439) 2.479 10.107 ( 0.446 0.000 2.439) 2.479 20.680 ( -1.319 0.000 -2.108) 2.487 20.680 ( 1.319 0.000 -2.108) 2.487 21.394 ( -1.226 0.000 -6.568) 6.682 21.394 ( 1.226 0.000 -6.568) 6.682 23.053 ( -0.326 0.000 -0.242) 0.406 23.053 ( 0.326 0.000 -0.242) 0.406 ======================= Grid point 306 (96/150) ======================= q-point: ( 0.00 0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 0.000 9.393 9.903) 13.649 1.066 ( 0.000 4.296 15.102) 15.701 1.156 ( 0.000 6.174 -7.382) 9.623 1.512 ( 0.000 3.685 -5.832) 6.899 1.768 ( 0.000 4.130 14.852) 15.415 1.953 ( 0.000 -0.382 3.296) 3.318 2.326 ( 0.000 2.699 1.061) 2.900 2.421 ( 0.000 6.064 -2.870) 6.709 2.510 ( 0.000 -1.480 4.376) 4.620 2.685 ( 0.000 -1.667 -3.841) 4.187 2.691 ( 0.000 -1.329 0.887) 1.598 3.020 ( 0.000 0.006 -13.188) 13.188 3.636 ( 0.000 -2.103 8.974) 9.217 3.876 ( 0.000 -3.130 -2.070) 3.753 4.433 ( 0.000 -4.012 -0.341) 4.026 4.525 ( 0.000 -0.134 -4.767) 4.768 4.820 ( 0.000 -9.564 9.119) 13.215 5.091 ( 0.000 -6.530 -4.753) 8.077 8.763 ( 0.000 2.509 4.363) 5.033 8.766 ( 0.000 0.864 0.589) 1.046 8.791 ( 0.000 1.956 -0.680) 2.071 8.950 ( 0.000 3.505 -5.281) 6.339 10.227 ( 0.000 -2.896 4.768) 5.578 10.364 ( 0.000 -1.121 -2.202) 2.471 20.946 ( 0.000 8.869 3.437) 9.511 21.122 ( 0.000 14.587 -6.115) 15.817 21.259 ( 0.000 -0.302 11.172) 11.176 21.685 ( 0.000 -0.026 -9.925) 9.925 22.687 ( 0.000 -1.904 4.060) 4.484 22.838 ( 0.000 -0.611 -3.557) 3.609 ======================= Grid point 307 (97/150) ======================= q-point: ( 0.12 0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 12.039 4.003 8.896) 15.495 1.142 ( 7.750 5.480 13.050) 16.137 1.251 ( 9.043 3.754 -6.485) 11.744 1.550 ( 3.959 4.140 -5.535) 7.966 1.798 ( 3.112 3.529 13.565) 14.358 1.948 ( -0.508 0.207 4.096) 4.133 2.294 ( -3.286 2.818 1.444) 4.563 2.388 ( -3.551 4.144 -1.952) 5.796 2.435 ( -5.482 0.912 2.028) 5.916 2.647 ( -3.949 -0.823 -5.389) 6.732 2.753 ( 4.424 -1.649 1.560) 4.972 2.995 ( -1.595 -0.056 -9.906) 10.034 3.715 ( 7.044 -2.847 7.500) 10.676 3.903 ( 2.403 -3.480 -1.256) 4.412 4.429 ( -0.197 -3.940 0.056) 3.946 4.525 ( 0.364 -0.732 -3.542) 3.635 4.904 ( 7.566 -9.597 6.483) 13.834 5.121 ( 2.936 -6.271 -3.763) 7.881 8.709 ( -2.543 2.123 2.840) 4.363 8.765 ( -1.222 1.321 -0.327) 1.829 8.847 ( 3.944 1.973 0.822) 4.486 8.965 ( 1.415 3.407 -4.654) 5.938 10.208 ( -1.892 -2.768 4.506) 5.616 10.315 ( -4.501 -0.291 -0.725) 4.568 20.903 ( -4.511 8.459 4.082) 10.420 21.022 ( -5.891 12.642 -0.640) 13.962 21.328 ( 3.546 2.016 2.299) 4.682 21.638 ( -4.406 0.182 -10.094) 11.016 22.772 ( 7.418 -2.876 2.590) 8.367 22.877 ( 3.652 -0.743 -2.651) 4.574 ======================= Grid point 308 (98/150) ======================= q-point: ( 0.25 0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 12.162 -1.203 9.151) 15.268 1.328 ( 10.046 4.904 9.558) 14.708 1.457 ( 11.360 -0.575 -4.525) 12.242 1.656 ( 6.517 4.495 -5.067) 9.400 1.861 ( 1.487 -0.797 8.711) 8.873 1.954 ( 2.650 3.773 6.681) 8.117 2.205 ( -5.627 3.123 2.011) 6.742 2.291 ( -5.836 0.604 -1.115) 5.973 2.340 ( -4.646 4.579 -1.063) 6.609 2.545 ( -6.067 1.568 -6.161) 8.788 2.830 ( 3.550 -1.144 1.995) 4.230 2.978 ( -0.403 -0.011 -5.488) 5.503 3.855 ( 6.501 -4.664 4.669) 9.264 3.952 ( 2.500 -3.453 -0.406) 4.283 4.435 ( 1.093 -3.523 1.360) 3.931 4.543 ( 1.274 -1.584 -1.950) 2.817 5.057 ( 7.381 -9.879 4.402) 13.094 5.189 ( 3.708 -5.978 -1.511) 7.195 8.672 ( -1.265 2.132 2.233) 3.337 8.734 ( -1.810 1.650 -0.907) 2.612 8.923 ( 3.783 1.766 0.119) 4.176 8.997 ( 1.805 3.232 -3.539) 5.121 10.159 ( -2.974 -1.979 4.211) 5.522 10.223 ( -4.439 0.686 0.902) 4.582 20.808 ( -4.163 8.697 3.052) 10.113 20.930 ( -4.275 11.963 -1.785) 12.829 21.369 ( 0.998 1.835 -1.984) 2.880 21.543 ( -4.905 0.853 -9.542) 10.763 22.908 ( 5.588 -3.678 1.093) 6.779 22.959 ( 4.421 -1.333 -1.580) 4.880 ======================= Grid point 309 (99/150) ======================= q-point: ( 0.38 0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( 11.215 -1.463 7.384) 13.508 1.494 ( 7.170 2.104 8.128) 11.041 1.650 ( 7.351 -2.615 -0.346) 7.810 1.751 ( 1.653 1.639 -0.708) 2.434 1.852 ( -0.327 -1.740 4.723) 5.043 1.996 ( -1.576 0.734 3.363) 3.786 2.133 ( -0.900 3.046 -0.731) 3.259 2.189 ( -3.840 1.107 -4.270) 5.848 2.267 ( -1.628 7.626 1.122) 7.878 2.433 ( -5.490 4.662 -3.491) 8.004 2.890 ( 2.686 -0.356 2.032) 3.387 2.968 ( -0.868 0.311 -2.188) 2.374 3.945 ( 3.009 -5.726 1.494) 6.639 3.990 ( 1.130 -3.654 -0.683) 3.885 4.475 ( 2.834 -3.038 2.802) 5.012 4.560 ( 0.232 -1.958 -0.267) 1.990 5.166 ( 3.820 -9.727 4.577) 11.408 5.248 ( 2.219 -6.309 0.838) 6.740 8.661 ( 0.043 2.113 1.081) 2.374 8.700 ( -1.698 1.907 -0.801) 2.676 8.985 ( 2.576 1.750 -0.583) 3.168 9.026 ( 1.028 2.947 -2.535) 4.021 10.111 ( -1.612 -0.590 3.661) 4.043 10.153 ( -2.828 0.606 1.377) 3.203 20.761 ( -0.858 8.730 0.094) 8.773 20.852 ( -3.669 11.303 -3.079) 12.275 21.379 ( 0.321 1.107 -4.093) 4.252 21.465 ( -3.023 2.031 -7.919) 8.717 22.982 ( 2.504 -3.328 0.849) 4.250 23.024 ( 2.080 -2.056 -1.193) 3.159 ======================= Grid point 310 (100/150) ======================= q-point: (-0.50 0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( -0.000 -0.014 5.185) 5.185 1.581 ( -0.000 0.815 4.914) 4.981 1.690 ( 0.000 -3.417 9.000) 9.627 1.734 ( 0.000 0.370 5.218) 5.231 1.882 ( 0.000 -3.280 -0.586) 3.332 1.949 ( 0.000 -1.448 0.128) 1.454 2.130 ( 0.000 2.130 -5.690) 6.076 2.134 ( -0.000 2.914 -5.494) 6.219 2.309 ( -0.000 6.872 0.845) 6.924 2.343 ( 0.000 8.279 0.498) 8.294 2.926 ( -0.000 -0.097 1.095) 1.099 2.949 ( 0.000 0.590 0.208) 0.626 3.977 ( 0.000 -5.318 0.052) 5.318 3.995 ( 0.000 -4.467 -0.819) 4.542 4.516 ( 0.000 -3.278 2.768) 4.290 4.554 ( -0.000 -1.595 0.915) 1.839 5.203 ( -0.000 -9.526 4.887) 10.707 5.270 ( 0.000 -6.640 1.901) 6.907 8.672 ( -1.071 2.057 -0.069) 2.320 8.672 ( 1.071 2.057 -0.069) 2.320 9.013 ( 0.000 1.848 -1.038) 2.119 9.035 ( -0.000 2.724 -1.943) 3.345 10.099 ( -0.000 -0.138 2.839) 2.843 10.121 ( 0.000 0.618 1.902) 2.000 20.761 ( 0.000 8.381 -1.628) 8.538 20.808 ( -0.000 11.325 -3.192) 11.767 21.383 ( 0.000 0.219 -5.153) 5.157 21.434 ( 0.000 3.147 -6.726) 7.426 23.007 ( 0.000 -3.424 0.689) 3.493 23.042 ( -0.000 -1.942 -0.937) 2.156 ======================= Grid point 315 (101/150) ======================= q-point: ( 0.00 0.18 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 0.000 13.644 7.454) 15.547 1.164 ( 0.000 5.362 14.142) 15.124 1.321 ( 0.000 10.028 -6.013) 11.693 1.604 ( 0.000 5.069 -6.857) 8.527 1.847 ( 0.000 2.351 6.892) 7.282 1.975 ( 0.000 2.956 1.632) 3.377 2.368 ( 0.000 1.849 5.459) 5.764 2.468 ( 0.000 -2.720 4.270) 5.063 2.570 ( 0.000 7.799 -2.251) 8.117 2.637 ( 0.000 -3.067 -3.662) 4.777 2.714 ( 0.000 4.220 1.512) 4.482 3.034 ( 0.000 2.029 -11.827) 12.000 3.570 ( 0.000 -4.702 8.500) 9.714 3.786 ( 0.000 -5.732 -1.392) 5.898 4.337 ( 0.000 -5.299 1.105) 5.413 4.516 ( 0.000 -0.608 -6.694) 6.722 4.610 ( 0.000 -10.534 8.694) 13.659 4.923 ( 0.000 -9.483 -6.963) 11.765 8.795 ( 0.000 1.945 1.077) 2.223 8.822 ( 0.000 3.168 4.934) 5.863 8.838 ( 0.000 2.595 -1.061) 2.804 9.023 ( 0.000 3.367 -5.605) 6.538 10.163 ( 0.000 -3.258 6.135) 6.946 10.330 ( 0.000 -2.149 -2.416) 3.233 21.199 ( 0.000 15.151 4.987) 15.951 21.251 ( 0.000 -0.505 11.341) 11.353 21.440 ( 0.000 16.216 -7.429) 17.837 21.684 ( 0.000 -0.035 -10.130) 10.130 22.662 ( 0.000 -0.107 3.851) 3.852 22.820 ( 0.000 -0.969 -3.874) 3.993 ======================= Grid point 316 (102/150) ======================= q-point: ( 0.12 0.18 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( 3.327 6.783 10.253) 12.736 1.273 ( 8.709 7.632 10.325) 15.514 1.359 ( 3.908 6.920 -5.673) 9.764 1.651 ( 4.450 5.376 -6.490) 9.530 1.853 ( 0.324 1.145 6.010) 6.126 1.989 ( 1.500 3.397 1.377) 3.960 2.343 ( -2.625 2.485 5.656) 6.713 2.401 ( -5.267 -1.037 2.678) 5.999 2.537 ( -4.033 5.107 -2.674) 7.035 2.640 ( 0.154 1.292 -3.565) 3.795 2.757 ( 3.644 2.854 2.462) 5.243 3.009 ( -1.740 1.957 -8.786) 9.168 3.627 ( 4.971 -6.048 6.965) 10.479 3.809 ( 2.180 -5.767 -1.413) 6.325 4.336 ( 0.073 -5.090 1.753) 5.384 4.495 ( -0.860 -2.369 -2.956) 3.885 4.695 ( 6.973 -10.234 4.812) 13.286 4.957 ( 3.191 -9.393 -6.156) 11.675 8.760 ( -2.323 2.728 2.548) 4.397 8.802 ( -1.036 2.296 0.153) 2.524 8.899 ( 3.953 3.056 1.464) 5.206 9.037 ( 1.385 3.457 -5.010) 6.242 10.150 ( -1.281 -2.921 5.822) 6.638 10.296 ( -3.252 -1.523 -1.621) 3.940 21.106 ( -6.348 8.587 7.068) 12.806 21.270 ( -0.671 11.797 4.150) 12.524 21.442 ( -0.029 10.216 -5.393) 11.552 21.650 ( -3.084 1.501 -9.554) 10.151 22.723 ( 5.512 -1.507 3.266) 6.582 22.853 ( 3.071 -1.398 -3.206) 4.654 ======================= Grid point 317 (103/150) ======================= q-point: ( 0.25 0.18 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 8.802 0.757 9.948) 13.305 1.423 ( 6.245 4.473 4.913) 9.118 1.477 ( 8.154 3.012 -0.728) 8.723 1.744 ( 4.133 3.765 -4.764) 7.345 1.849 ( -0.828 -0.325 4.513) 4.600 2.020 ( 0.673 0.924 -1.055) 1.555 2.264 ( -5.116 2.312 2.473) 6.135 2.306 ( -4.493 1.883 1.097) 4.993 2.459 ( -2.675 6.667 0.408) 7.195 2.621 ( -1.879 6.209 -3.492) 7.367 2.834 ( 4.069 2.066 3.280) 5.620 2.992 ( -0.074 1.931 -4.350) 4.760 3.722 ( 4.446 -8.408 4.323) 10.447 3.856 ( 2.194 -6.197 -1.959) 6.859 4.352 ( 1.819 -4.431 3.365) 5.853 4.494 ( 0.578 -3.260 -1.106) 3.491 4.833 ( 6.760 -11.687 3.920) 14.059 5.024 ( 3.257 -9.845 -4.040) 11.129 8.725 ( -1.213 2.922 2.068) 3.779 8.777 ( -1.474 2.548 -0.690) 3.023 8.976 ( 3.893 3.399 1.017) 5.267 9.069 ( 1.785 3.724 -3.772) 5.594 10.120 ( -1.597 -1.954 5.009) 5.609 10.223 ( -3.900 -0.608 -0.286) 3.957 21.001 ( -4.100 8.632 4.056) 10.381 21.216 ( -4.503 15.289 -2.847) 16.190 21.436 ( -0.445 4.924 -2.481) 5.531 21.591 ( -2.623 5.248 -7.617) 9.614 22.833 ( 5.161 -3.282 2.280) 6.528 22.919 ( 3.361 -2.347 -2.121) 4.615 ======================= Grid point 318 (104/150) ======================= q-point: ( 0.38 0.18 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( 10.759 -2.190 7.881) 13.515 1.533 ( 5.249 1.604 3.524) 6.523 1.620 ( 5.301 0.155 3.189) 6.188 1.775 ( -0.284 0.509 0.733) 0.937 1.818 ( -2.826 -1.669 1.423) 3.577 1.983 ( -4.061 -2.717 -1.692) 5.171 2.182 ( -2.968 2.027 -3.476) 5.000 2.232 ( -2.826 3.172 -3.785) 5.690 2.461 ( 2.345 11.480 4.089) 12.410 2.580 ( -2.221 9.257 -1.212) 9.597 2.906 ( 3.350 2.315 3.111) 5.125 2.991 ( -0.399 2.427 -1.092) 2.691 3.793 ( 3.042 -9.224 1.573) 9.839 3.877 ( -0.159 -7.594 -2.335) 7.946 4.404 ( 3.153 -3.771 4.341) 6.558 4.505 ( 0.277 -3.493 0.352) 3.522 4.937 ( 3.799 -12.517 4.291) 13.767 5.069 ( 1.364 -11.012 -1.393) 11.183 8.714 ( 0.043 2.995 0.973) 3.149 8.748 ( -1.465 2.827 -0.758) 3.273 9.041 ( 2.745 3.736 0.300) 4.646 9.097 ( 0.923 4.012 -2.482) 4.807 10.098 ( -0.552 -0.826 3.797) 3.925 10.157 ( -2.821 -0.295 0.793) 2.945 20.955 ( -0.808 9.099 0.098) 9.136 21.121 ( -4.720 13.274 -6.234) 15.406 21.430 ( -0.185 5.213 -1.098) 5.330 21.553 ( -1.327 7.650 -5.922) 9.764 22.907 ( 2.528 -3.762 1.577) 4.799 22.970 ( 1.767 -3.127 -1.450) 3.873 ======================= Grid point 319 (105/150) ======================= q-point: (-0.50 0.18 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( -0.001 -0.484 3.945) 3.974 1.563 ( 0.001 -3.681 5.098) 6.288 1.644 ( 0.000 0.554 8.237) 8.256 1.740 ( 0.000 -0.256 2.845) 2.856 1.821 ( 0.000 -3.316 -1.619) 3.690 1.912 ( -0.000 -2.504 -0.587) 2.572 2.158 ( 0.000 1.500 -6.260) 6.437 2.203 ( -0.000 4.019 -5.772) 7.033 2.502 ( -0.000 11.554 2.879) 11.908 2.547 ( 0.000 11.215 0.899) 11.251 2.950 ( -0.000 2.600 2.093) 3.338 2.977 ( 0.000 2.717 1.172) 2.958 3.832 ( 0.000 -9.004 -0.198) 9.006 3.864 ( 0.000 -8.530 -1.670) 8.692 4.443 ( 0.000 -3.754 4.048) 5.521 4.504 ( -0.000 -3.258 1.235) 3.484 4.974 ( -0.000 -12.701 4.488) 13.470 5.081 ( 0.000 -11.703 -0.071) 11.703 8.724 ( -0.000 2.980 -0.130) 2.983 8.724 ( 0.000 2.974 -0.119) 2.977 9.071 ( 0.000 3.854 -0.275) 3.864 9.104 ( -0.000 4.146 -1.688) 4.477 10.097 ( 0.000 -0.207 2.765) 2.773 10.125 ( -0.000 -0.408 1.627) 1.677 20.954 ( 0.000 9.372 -1.900) 9.562 21.067 ( -0.000 12.113 -6.654) 13.820 21.428 ( 0.000 5.849 -0.824) 5.907 21.540 ( 0.000 8.231 -5.347) 9.816 22.931 ( 0.000 -3.811 1.293) 4.024 22.986 ( 0.000 -3.325 -1.226) 3.544 ======================= Grid point 324 (106/150) ======================= q-point: ( 0.00 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( 0.000 6.333 10.542) 12.298 1.331 ( 0.000 14.080 5.504) 15.118 1.534 ( 0.000 11.003 -4.565) 11.912 1.694 ( 0.000 3.622 -8.342) 9.094 1.866 ( 0.000 0.366 1.938) 1.973 2.007 ( 0.000 -0.940 -4.583) 4.678 2.406 ( 0.000 -3.519 4.205) 5.483 2.443 ( 0.000 5.953 11.639) 13.073 2.568 ( 0.000 -3.695 -3.362) 4.996 2.697 ( 0.000 4.738 -0.559) 4.771 2.823 ( 0.000 5.618 2.212) 6.038 3.115 ( 0.000 5.745 -9.830) 11.385 3.448 ( 0.000 -7.478 8.058) 10.993 3.661 ( 0.000 -6.653 -1.312) 6.782 4.236 ( 0.000 -4.649 2.977) 5.521 4.432 ( 0.000 -6.970 7.122) 9.965 4.506 ( 0.000 -0.350 -8.576) 8.583 4.753 ( 0.000 -7.007 -8.507) 11.021 8.837 ( 0.000 2.232 1.346) 2.607 8.877 ( 0.000 2.222 5.148) 5.607 8.889 ( 0.000 2.440 -1.205) 2.721 9.074 ( 0.000 1.755 -5.127) 5.419 10.103 ( 0.000 -2.794 6.524) 7.097 10.286 ( 0.000 -2.097 -2.867) 3.552 21.240 ( 0.000 -0.545 11.567) 11.580 21.480 ( 0.000 11.797 6.434) 13.437 21.684 ( 0.000 -0.026 -10.401) 10.401 21.734 ( 0.000 13.197 -6.310) 14.628 22.696 ( 0.000 3.431 2.072) 4.008 22.812 ( 0.000 0.548 -3.124) 3.172 ======================= Grid point 325 (107/150) ======================= q-point: ( 0.12 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( -1.968 7.798 9.637) 12.552 1.442 ( 6.586 9.217 6.051) 12.843 1.512 ( -0.921 8.116 -4.943) 9.547 1.742 ( 3.627 3.471 -7.271) 8.836 1.863 ( -0.298 0.486 1.969) 2.050 2.007 ( -0.425 -2.072 -4.828) 5.271 2.361 ( -3.790 -1.882 3.565) 5.533 2.431 ( -2.051 4.336 6.179) 7.822 2.562 ( 0.358 0.433 1.120) 1.253 2.723 ( 1.842 4.589 -1.254) 5.102 2.846 ( 2.303 5.086 3.256) 6.463 3.089 ( -1.831 5.791 -6.905) 9.196 3.480 ( 2.822 -8.418 6.621) 11.076 3.683 ( 1.977 -6.707 -2.589) 7.456 4.243 ( 0.831 -4.036 3.691) 5.532 4.424 ( -0.565 -4.682 3.127) 5.658 4.543 ( 3.709 -4.430 -3.440) 6.724 4.784 ( 2.685 -7.516 -7.952) 11.267 8.812 ( -2.047 2.431 2.343) 3.948 8.847 ( -0.948 2.108 0.423) 2.349 8.959 ( 4.488 2.901 1.718) 5.614 9.092 ( 1.860 2.119 -4.462) 5.278 10.095 ( -0.714 -2.592 6.167) 6.728 10.262 ( -2.424 -1.761 -2.345) 3.805 21.186 ( -4.413 1.208 9.085) 10.172 21.517 ( 2.214 11.419 5.160) 12.725 21.592 ( -6.312 2.628 -9.274) 11.522 21.769 ( 1.282 10.991 -6.042) 12.608 22.729 ( 3.142 2.175 2.151) 4.385 22.835 ( 2.128 -0.043 -2.773) 3.496 ======================= Grid point 326 (108/150) ======================= q-point: ( 0.25 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 4.042 3.934 9.056) 10.669 1.505 ( 1.713 4.250 -2.659) 5.298 1.570 ( 5.250 5.465 3.689) 8.429 1.786 ( 0.129 0.225 -2.941) 2.952 1.851 ( -1.203 0.496 -0.182) 1.314 1.973 ( -3.319 -4.724 -4.714) 7.454 2.288 ( -3.399 0.931 1.343) 3.771 2.364 ( -4.051 2.934 -1.349) 5.181 2.606 ( 3.941 7.713 5.682) 10.359 2.744 ( 0.301 5.137 -1.015) 5.245 2.906 ( 3.699 4.520 4.124) 7.150 3.070 ( -0.080 5.612 -2.698) 6.227 3.540 ( 3.162 -9.513 4.135) 10.844 3.714 ( 0.727 -7.798 -4.231) 8.901 4.276 ( 2.696 -3.018 5.071) 6.488 4.421 ( 0.258 -3.875 1.575) 4.191 4.629 ( 4.662 -8.306 0.540) 9.540 4.831 ( 1.762 -9.090 -5.999) 11.033 8.781 ( -1.070 2.564 1.885) 3.357 8.828 ( -1.172 2.361 -0.591) 2.702 9.048 ( 4.558 3.730 1.452) 6.066 9.137 ( 2.529 3.050 -3.122) 5.044 10.080 ( -0.673 -2.076 5.173) 5.614 10.203 ( -3.350 -1.236 -1.151) 3.751 21.109 ( -3.011 2.791 4.338) 5.973 21.422 ( -8.268 3.691 -10.275) 13.695 21.590 ( 2.613 11.226 4.437) 12.351 21.776 ( -0.349 12.000 -4.539) 12.834 22.798 ( 3.563 0.012 2.015) 4.093 22.881 ( 2.317 -1.153 -2.089) 3.325 ======================= Grid point 327 (109/150) ======================= q-point: ( 0.38 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( 8.113 -0.089 7.344) 10.944 1.558 ( 3.314 1.368 -1.398) 3.848 1.653 ( 2.838 2.365 4.120) 5.533 1.743 ( -3.886 -3.318 1.296) 5.271 1.800 ( -3.939 -0.809 -1.191) 4.194 1.898 ( -3.667 -4.892 -4.887) 7.827 2.236 ( -1.885 3.640 -0.976) 4.214 2.305 ( -1.814 4.196 -3.937) 6.033 2.684 ( 3.445 9.955 3.841) 11.213 2.743 ( -0.303 6.178 0.271) 6.191 2.978 ( 3.531 4.422 4.149) 7.016 3.073 ( -0.017 5.528 0.280) 5.535 3.599 ( 2.934 -9.808 1.320) 10.323 3.706 ( -1.453 -9.091 -3.872) 9.988 4.339 ( 3.383 -2.597 5.253) 6.767 4.429 ( 0.396 -3.946 2.064) 4.471 4.705 ( 2.983 -10.174 2.122) 10.812 4.845 ( -0.185 -10.971 -3.123) 11.409 8.772 ( 0.102 2.680 0.871) 2.819 8.804 ( -1.258 2.591 -0.752) 2.977 9.125 ( 3.145 4.466 0.872) 5.532 9.178 ( 1.514 4.060 -1.830) 4.703 10.075 ( 0.259 -1.479 3.709) 4.001 10.142 ( -2.848 -1.107 0.282) 3.069 21.080 ( -0.049 3.690 -0.620) 3.742 21.275 ( -6.584 2.846 -9.906) 12.231 21.633 ( 1.727 13.429 3.382) 13.955 21.763 ( -0.830 12.300 -3.071) 12.705 22.853 ( 2.061 -1.292 1.485) 2.850 22.916 ( 1.238 -1.935 -1.522) 2.756 ======================= Grid point 328 (110/150) ======================= q-point: (-0.50 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( -0.000 -2.669 5.925) 6.499 1.560 ( 0.000 0.418 3.001) 3.030 1.671 ( 0.000 1.141 3.527) 3.707 1.702 ( 0.000 -3.865 -0.007) 3.865 1.754 ( -0.000 -2.862 -1.997) 3.490 1.855 ( -0.000 -2.707 -3.619) 4.519 2.218 ( -0.000 4.612 -2.073) 5.056 2.289 ( 0.000 4.650 -4.595) 6.538 2.722 ( -0.000 9.613 2.253) 9.874 2.737 ( 0.000 7.082 1.061) 7.161 3.022 ( -0.000 4.212 3.345) 5.379 3.066 ( 0.000 5.903 2.192) 6.297 3.640 ( 0.000 -9.794 -0.853) 9.831 3.678 ( 0.000 -9.574 -2.344) 9.857 4.378 ( 0.000 -2.621 4.595) 5.290 4.432 ( -0.000 -3.850 2.655) 4.676 4.735 ( -0.000 -10.628 2.422) 10.901 4.839 ( -0.000 -11.988 -1.491) 12.080 8.782 ( -0.000 2.677 -0.140) 2.681 8.782 ( 0.000 2.722 -0.189) 2.729 9.158 ( 0.000 4.708 0.387) 4.724 9.192 ( -0.000 4.542 -1.100) 4.674 10.087 ( 0.000 -0.860 2.317) 2.471 10.105 ( -0.000 -1.507 1.604) 2.201 21.090 ( -0.000 4.424 -3.285) 5.510 21.200 ( 0.000 2.156 -8.866) 9.125 21.651 ( -0.000 14.526 2.746) 14.783 21.753 ( 0.000 12.033 -2.360) 12.263 22.873 ( 0.000 -1.660 1.149) 2.018 22.927 ( 0.000 -2.179 -1.285) 2.530 ======================= Grid point 333 (111/150) ======================= q-point: ( 0.00 0.36 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 0.000 6.592 5.108) 8.340 1.591 ( 0.000 11.740 3.965) 12.391 1.734 ( 0.000 0.319 -9.348) 9.354 1.736 ( 0.000 8.840 -3.207) 9.404 1.880 ( 0.000 1.234 -0.390) 1.294 1.959 ( 0.000 -3.019 -4.288) 5.244 2.333 ( 0.000 -3.669 4.435) 5.756 2.501 ( 0.000 -2.893 -3.208) 4.320 2.567 ( 0.000 5.667 9.926) 11.429 2.758 ( 0.000 1.736 -0.018) 1.736 2.913 ( 0.000 3.099 5.556) 6.361 3.222 ( 0.000 4.242 -8.504) 9.503 3.290 ( 0.000 -7.851 8.266) 11.401 3.536 ( 0.000 -5.639 -2.408) 6.131 4.161 ( 0.000 -2.868 4.888) 5.667 4.342 ( 0.000 -2.229 6.157) 6.548 4.502 ( 0.000 -0.032 -9.946) 9.946 4.659 ( 0.000 -2.503 -9.182) 9.517 8.878 ( 0.000 1.712 1.432) 2.232 8.909 ( 0.000 1.025 5.095) 5.197 8.930 ( 0.000 1.684 -1.190) 2.062 9.095 ( 0.000 0.483 -4.423) 4.449 10.055 ( 0.000 -1.937 6.447) 6.732 10.251 ( 0.000 -1.379 -3.518) 3.779 21.231 ( 0.000 -0.412 11.778) 11.785 21.643 ( 0.000 5.022 8.564) 9.928 21.683 ( 0.000 -0.012 -10.652) 10.652 21.948 ( 0.000 8.029 -6.929) 10.605 22.777 ( 0.000 4.040 1.056) 4.176 22.851 ( 0.000 3.285 -1.874) 3.781 ======================= Grid point 334 (112/150) ======================= q-point: ( 0.12 0.36 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( -2.860 7.731 5.555) 9.940 1.619 ( 1.546 8.050 2.558) 8.587 1.659 ( -3.268 5.867 -5.283) 8.545 1.780 ( 0.893 0.974 -5.570) 5.725 1.880 ( -0.451 0.775 -0.845) 1.232 1.940 ( -2.171 -3.675 -3.679) 5.635 2.322 ( -0.823 -1.786 3.688) 4.179 2.467 ( -2.469 0.096 -2.445) 3.476 2.622 ( 4.830 4.511 7.852) 10.263 2.783 ( 2.056 1.736 -0.320) 2.710 2.931 ( 1.830 2.827 6.175) 7.033 3.194 ( -2.026 3.947 -4.983) 6.672 3.316 ( 2.407 -7.525 6.673) 10.341 3.556 ( 1.416 -5.804 -4.567) 7.520 4.181 ( 2.051 -2.188 5.490) 6.256 4.346 ( 0.354 -2.530 5.761) 6.302 4.502 ( 0.261 -0.416 -8.102) 8.117 4.671 ( 0.847 -3.963 -8.800) 9.688 8.852 ( -2.099 1.571 2.332) 3.509 8.881 ( -0.660 1.315 0.532) 1.565 9.009 ( 5.285 2.023 1.542) 5.865 9.122 ( 2.693 0.909 -3.572) 4.565 10.050 ( -0.472 -1.881 6.105) 6.406 10.231 ( -2.049 -1.262 -3.080) 3.909 21.195 ( -3.092 0.054 9.426) 9.920 21.606 ( -6.937 0.370 -10.633) 12.701 21.688 ( 3.969 5.193 8.182) 10.472 21.973 ( 1.777 8.233 -6.169) 10.440 22.794 ( 1.573 3.585 1.130) 4.074 22.861 ( 0.977 2.674 -1.734) 3.333 ======================= Grid point 335 (113/150) ======================= q-point: ( 0.25 0.36 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 0.119 6.242 5.565) 8.364 1.590 ( -1.824 3.837 -4.497) 6.187 1.669 ( 1.757 4.144 1.433) 4.723 1.768 ( -2.396 -1.270 -2.367) 3.599 1.844 ( -3.713 -2.672 -1.699) 4.880 1.879 ( -3.469 -3.084 -3.647) 5.903 2.313 ( -0.067 1.497 2.303) 2.747 2.423 ( -1.949 3.170 -3.158) 4.880 2.731 ( 5.907 4.573 5.158) 9.078 2.816 ( 1.185 2.479 0.412) 2.779 2.981 ( 3.241 1.975 6.207) 7.275 3.167 ( -0.688 3.247 -0.920) 3.444 3.374 ( 3.486 -6.409 3.955) 8.298 3.568 ( -0.353 -6.407 -6.108) 8.859 4.235 ( 3.410 -1.122 6.227) 7.187 4.354 ( 0.438 -2.614 4.617) 5.324 4.520 ( 1.576 -2.656 -4.066) 5.106 4.678 ( -0.312 -6.251 -7.016) 9.402 8.822 ( -0.928 1.613 1.727) 2.539 8.867 ( -0.935 1.538 -0.587) 1.893 9.116 ( 5.545 2.913 1.532) 6.449 9.187 ( 3.760 1.950 -2.091) 4.723 10.041 ( -0.325 -1.763 5.117) 5.422 10.179 ( -3.159 -1.128 -1.903) 3.856 21.139 ( -2.190 0.672 4.432) 4.989 21.451 ( -8.505 0.453 -10.578) 13.581 21.775 ( 4.659 6.413 6.862) 10.484 21.995 ( 0.297 8.931 -4.262) 9.901 22.830 ( 1.958 2.636 1.113) 3.467 22.884 ( 1.196 1.466 -1.496) 2.412 ======================= Grid point 336 (114/150) ======================= q-point: ( 0.38 0.36 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 4.210 2.437 4.575) 6.678 1.583 ( 0.970 -0.065 -3.719) 3.844 1.663 ( -4.991 -1.132 1.091) 5.233 1.712 ( -0.853 0.872 1.127) 1.661 1.754 ( -4.169 -3.074 -1.750) 5.467 1.831 ( -1.647 -1.830 -4.631) 5.244 2.317 ( 0.435 4.079 1.003) 4.223 2.392 ( -1.267 4.302 -3.040) 5.418 2.820 ( 2.257 3.197 1.774) 4.297 2.836 ( 1.670 4.528 1.615) 5.089 3.046 ( 3.227 1.308 5.346) 6.380 3.161 ( -0.314 2.038 1.210) 2.391 3.440 ( 3.194 -5.270 1.023) 6.247 3.546 ( -1.683 -6.292 -4.688) 8.025 4.303 ( 3.293 -1.092 5.784) 6.744 4.361 ( 0.238 -2.635 4.020) 4.812 4.554 ( 1.711 -4.907 -1.074) 5.306 4.657 ( -1.689 -7.649 -4.073) 8.828 8.816 ( 0.191 1.735 0.781) 1.912 8.847 ( -1.101 1.696 -0.775) 2.166 9.208 ( 3.778 3.766 1.166) 5.460 9.250 ( 2.470 3.032 -0.922) 4.018 10.043 ( 0.615 -1.643 3.590) 3.996 10.118 ( -3.049 -1.251 -0.230) 3.303 21.123 ( 0.622 1.113 -0.931) 1.579 21.299 ( -7.015 0.348 -9.275) 11.634 21.858 ( 3.841 8.224 4.550) 10.153 21.984 ( -1.308 9.020 -1.766) 9.284 22.861 ( 1.210 1.826 0.743) 2.313 22.903 ( 0.736 0.613 -1.285) 1.602 ======================= Grid point 337 (115/150) ======================= q-point: (-0.50 0.36 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.459 ( -0.000 -0.903 3.165) 3.291 1.559 ( 0.000 -2.453 1.864) 3.081 1.625 ( 0.000 -1.181 -2.095) 2.405 1.666 ( -0.000 -0.955 -0.844) 1.275 1.738 ( -0.000 0.785 -0.462) 0.911 1.814 ( 0.000 -1.670 -4.129) 4.454 2.323 ( -0.000 5.413 0.239) 5.418 2.378 ( 0.000 3.998 -2.566) 4.751 2.832 ( 0.000 3.268 1.535) 3.611 2.861 ( -0.000 4.620 0.697) 4.672 3.084 ( -0.000 1.213 4.335) 4.502 3.154 ( 0.000 1.201 2.353) 2.642 3.482 ( 0.000 -5.011 -1.424) 5.209 3.519 ( 0.000 -5.745 -2.332) 6.200 4.342 ( 0.000 -1.117 4.596) 4.729 4.361 ( -0.000 -2.985 4.528) 5.424 4.575 ( -0.000 -5.453 -0.414) 5.469 4.633 ( -0.000 -8.254 -2.142) 8.528 8.826 ( -0.000 1.766 -0.158) 1.773 8.827 ( 0.000 1.776 -0.232) 1.791 9.247 ( 0.000 4.115 0.824) 4.196 9.274 ( -0.000 3.508 -0.345) 3.525 10.065 ( 0.000 -1.254 1.813) 2.204 10.071 ( -0.000 -1.724 1.600) 2.352 21.148 ( -0.000 1.905 -4.333) 4.734 21.210 ( 0.000 -0.357 -7.426) 7.434 21.906 ( -0.000 10.048 2.767) 10.422 21.960 ( 0.000 7.941 0.091) 7.941 22.873 ( -0.000 1.505 0.453) 1.571 22.910 ( 0.000 0.367 -1.162) 1.219 ======================= Grid point 342 (116/150) ======================= q-point: ( 0.00 0.45 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 0.000 3.750 0.274) 3.760 1.717 ( 0.000 -1.340 -8.826) 8.927 1.771 ( 0.000 5.523 2.491) 6.059 1.859 ( 0.000 3.127 -1.808) 3.612 1.899 ( 0.000 -0.150 -1.266) 1.275 1.918 ( 0.000 -0.390 -2.632) 2.661 2.272 ( 0.000 -2.023 5.019) 5.411 2.462 ( 0.000 -0.930 -3.563) 3.683 2.649 ( 0.000 2.331 7.410) 7.768 2.777 ( 0.000 0.325 0.774) 0.839 2.945 ( 0.000 0.491 7.308) 7.324 3.169 ( 0.000 -3.599 8.881) 9.583 3.273 ( 0.000 1.096 -8.077) 8.151 3.453 ( 0.000 -2.342 -3.595) 4.290 4.124 ( 0.000 -0.930 6.067) 6.138 4.326 ( 0.000 0.008 5.915) 5.915 4.503 ( 0.000 0.033 -10.650) 10.650 4.637 ( 0.000 -0.233 -9.105) 9.108 8.902 ( 0.000 0.635 1.437) 1.571 8.921 ( 0.000 0.254 4.985) 4.992 8.953 ( 0.000 0.595 -1.139) 1.285 9.098 ( 0.000 0.026 -3.958) 3.958 10.029 ( 0.000 -0.690 6.324) 6.362 10.233 ( 0.000 -0.471 -3.979) 4.007 21.225 ( 0.000 -0.153 11.905) 11.906 21.683 ( 0.000 -0.003 -10.803) 10.803 21.700 ( 0.000 1.190 9.780) 9.853 22.049 ( 0.000 2.364 -8.093) 8.431 22.836 ( 0.000 1.654 1.714) 2.382 22.914 ( 0.000 2.098 -1.582) 2.628 ======================= Grid point 343 (117/150) ======================= q-point: ( 0.12 0.45 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( -2.009 4.442 0.729) 4.930 1.694 ( -2.441 -0.724 -8.056) 8.449 1.751 ( -1.658 4.287 1.800) 4.936 1.825 ( -2.904 2.086 -2.126) 4.159 1.860 ( -3.570 -1.014 -0.816) 3.800 1.896 ( -2.355 -1.610 -2.470) 3.774 2.296 ( 2.073 -0.733 4.336) 4.862 2.471 ( 0.714 0.349 -3.913) 3.993 2.692 ( 4.226 2.040 6.506) 8.021 2.805 ( 2.545 0.564 0.538) 2.661 2.949 ( 0.442 -0.396 8.004) 8.026 3.206 ( 3.537 -2.586 7.079) 8.326 3.242 ( -2.206 0.672 -4.009) 4.625 3.471 ( 1.123 -2.351 -6.057) 6.593 4.154 ( 2.974 -0.670 6.476) 7.158 4.323 ( -0.273 -0.260 5.645) 5.658 4.507 ( 0.377 0.486 -9.462) 9.482 4.620 ( -1.632 -1.239 -8.500) 8.743 8.872 ( -2.226 0.497 2.386) 3.301 8.899 ( -0.410 0.451 0.514) 0.797 9.037 ( 5.871 0.738 1.306) 6.060 9.132 ( 3.330 0.212 -2.905) 4.424 10.024 ( -0.435 -0.688 5.996) 6.051 10.214 ( -1.957 -0.452 -3.562) 4.089 21.194 ( -2.674 -0.040 9.589) 9.955 21.609 ( -6.843 0.050 -10.805) 12.790 21.748 ( 4.455 1.257 9.590) 10.649 22.078 ( 2.253 2.488 -7.263) 8.001 22.847 ( 1.111 1.543 1.598) 2.483 22.916 ( 0.236 1.932 -1.455) 2.430 ======================= Grid point 344 (118/150) ======================= q-point: ( 0.25 0.45 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( -2.154 4.464 1.432) 5.159 1.627 ( -4.306 -0.431 -5.919) 7.332 1.721 ( -1.549 1.569 0.334) 2.230 1.758 ( -3.977 -1.709 -1.374) 4.542 1.787 ( -3.455 0.719 -0.976) 3.662 1.842 ( -2.649 -1.830 -3.032) 4.422 2.338 ( 2.180 0.790 3.295) 4.029 2.478 ( -0.292 1.786 -3.936) 4.332 2.789 ( 5.127 1.422 4.052) 6.688 2.857 ( 2.617 1.698 0.733) 3.205 2.968 ( 1.855 -2.069 7.696) 8.182 3.199 ( -1.897 0.482 -0.464) 2.011 3.299 ( 5.188 -1.605 4.429) 7.007 3.479 ( -0.254 -2.321 -6.582) 6.984 4.225 ( 4.059 -0.105 6.920) 8.023 4.320 ( 0.120 -0.799 4.994) 5.059 4.511 ( -0.053 1.095 -6.378) 6.471 4.583 ( -2.061 -3.286 -6.817) 7.843 8.844 ( -0.817 0.530 1.632) 1.901 8.887 ( -0.808 0.522 -0.621) 1.145 9.157 ( 6.330 1.142 1.438) 6.591 9.213 ( 4.656 0.644 -1.268) 4.868 10.016 ( -0.309 -0.701 5.032) 5.090 10.163 ( -3.202 -0.459 -2.374) 4.012 21.146 ( -1.876 0.123 4.564) 4.937 21.455 ( -8.512 0.061 -10.373) 13.419 21.850 ( 5.749 1.613 8.147) 10.100 22.110 ( 0.719 2.756 -5.006) 5.759 22.874 ( 1.521 1.359 1.162) 2.347 22.922 ( 0.274 1.531 -1.243) 1.992 ======================= Grid point 345 (119/150) ======================= q-point: ( 0.38 0.45 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( 0.152 2.126 1.155) 2.425 1.543 ( -4.157 -2.235 -3.392) 5.813 1.678 ( -2.692 0.855 -0.410) 2.854 1.687 ( -2.917 -1.193 -1.116) 3.343 1.753 ( -0.160 1.158 -1.006) 1.542 1.802 ( -1.588 -1.216 -3.358) 3.908 2.378 ( 2.072 1.741 1.915) 3.315 2.459 ( -1.548 1.945 -2.455) 3.494 2.863 ( 2.407 1.382 1.913) 3.371 2.900 ( 1.668 1.950 0.567) 2.628 3.022 ( 3.483 -2.302 5.568) 6.960 3.158 ( -2.534 -1.059 0.550) 2.801 3.391 ( 4.066 -0.653 1.739) 4.470 3.470 ( -0.627 -1.670 -3.952) 4.336 4.294 ( 2.771 0.059 6.298) 6.880 4.326 ( 0.352 -1.019 4.396) 4.526 4.508 ( -0.081 0.039 -3.155) 3.156 4.546 ( -1.728 -3.660 -4.058) 5.732 8.839 ( 0.266 0.589 0.724) 0.970 8.869 ( -1.010 0.579 -0.800) 1.413 9.264 ( 4.391 1.596 1.182) 4.819 9.292 ( 3.102 1.050 -0.146) 3.278 10.018 ( 0.646 -0.735 3.495) 3.629 10.098 ( -3.282 -0.567 -0.582) 3.381 21.135 ( 0.945 0.253 -0.928) 1.348 21.301 ( -7.222 0.016 -8.806) 11.389 21.957 ( 5.240 2.209 5.399) 7.841 22.101 ( -1.695 2.788 -1.748) 3.702 22.900 ( 1.117 1.394 0.393) 1.829 22.925 ( 0.075 1.025 -1.029) 1.454 ======================= Grid point 346 (120/150) ======================= q-point: (-0.50 0.45 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( -0.000 0.375 -0.166) 0.410 1.486 ( 0.000 -3.176 -1.105) 3.363 1.646 ( 0.000 1.435 -0.662) 1.580 1.659 ( -0.000 -0.009 -0.971) 0.971 1.758 ( -0.000 1.105 -1.504) 1.867 1.783 ( 0.000 -1.453 -3.043) 3.373 2.410 ( -0.000 2.965 0.400) 2.992 2.431 ( 0.000 0.950 -0.688) 1.173 2.888 ( 0.000 2.525 1.182) 2.788 2.914 ( -0.000 0.612 0.215) 0.649 3.077 ( -0.000 -0.377 3.169) 3.192 3.113 ( 0.000 -3.482 1.934) 3.983 3.442 ( -0.000 -0.147 -0.844) 0.857 3.454 ( 0.000 -1.411 -1.110) 1.795 4.325 ( 0.000 -0.615 4.921) 4.960 4.327 ( -0.000 -0.539 4.662) 4.694 4.511 ( 0.000 -1.253 -1.808) 2.200 4.524 ( -0.000 -2.811 -2.200) 3.570 8.850 ( -0.000 0.633 -0.198) 0.663 8.851 ( 0.000 0.582 -0.234) 0.627 9.310 ( 0.000 2.015 0.860) 2.191 9.321 ( 0.000 1.010 0.404) 1.088 10.044 ( 0.000 -0.659 1.520) 1.657 10.045 ( -0.000 -0.749 1.514) 1.689 21.177 ( -0.000 1.171 -5.135) 5.267 21.197 ( 0.000 -0.879 -6.117) 6.179 22.037 ( -0.000 3.491 2.343) 4.205 22.054 ( 0.000 1.755 1.510) 2.315 22.912 ( -0.000 1.762 -0.209) 1.774 22.925 ( 0.000 0.492 -0.748) 0.896 ======================= Grid point 396 (121/150) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 0.000 0.000 -9.893) 9.893 0.920 ( 0.000 0.000 9.893) 9.893 1.284 ( 0.000 0.000 -12.354) 12.354 1.284 ( 0.000 0.000 12.354) 12.354 1.963 ( 0.000 0.000 -5.312) 5.312 1.963 ( 0.000 0.000 5.312) 5.312 2.318 ( 0.000 0.000 -2.063) 2.063 2.318 ( 0.000 0.000 2.063) 2.063 2.616 ( 0.000 0.000 -4.827) 4.827 2.616 ( 0.000 0.000 4.827) 4.827 2.789 ( 0.000 0.000 -9.005) 9.005 2.789 ( 0.000 0.000 9.005) 9.005 3.817 ( 0.000 0.000 -6.975) 6.975 3.817 ( 0.000 0.000 6.975) 6.975 4.475 ( 0.000 0.000 -0.901) 0.901 4.475 ( 0.000 0.000 0.901) 0.901 5.068 ( 0.000 0.000 -6.066) 6.066 5.068 ( 0.000 0.000 6.066) 6.066 8.764 ( 0.000 0.000 -0.165) 0.165 8.764 ( 0.000 0.000 0.165) 0.165 8.819 ( 0.000 0.000 -4.638) 4.638 8.819 ( 0.000 0.000 4.638) 4.638 10.325 ( 0.000 0.000 -3.036) 3.036 10.325 ( 0.000 0.000 3.036) 3.036 20.901 ( 0.000 0.000 -1.809) 1.809 20.901 ( 0.000 0.000 1.809) 1.809 21.480 ( 0.000 0.000 -11.327) 11.327 21.480 ( 0.000 0.000 11.327) 11.327 22.779 ( 0.000 0.000 -3.495) 3.495 22.779 ( 0.000 0.000 3.495) 3.495 ======================= Grid point 398 (122/150) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 13.830 0.000 -7.831) 15.894 1.072 ( 13.830 0.000 7.831) 15.894 1.328 ( 4.517 0.000 -11.587) 12.437 1.328 ( 4.517 0.000 11.587) 12.437 1.973 ( 1.002 0.000 -4.000) 4.124 1.973 ( 1.002 0.000 4.000) 4.124 2.292 ( -2.667 0.000 -2.324) 3.538 2.292 ( -2.667 0.000 2.324) 3.538 2.529 ( -7.214 0.000 -6.856) 9.952 2.529 ( -7.214 0.000 6.856) 9.952 2.832 ( 3.110 0.000 -6.020) 6.776 2.832 ( 3.110 0.000 6.020) 6.776 3.875 ( 5.121 0.000 -5.434) 7.467 3.875 ( 5.121 0.000 5.434) 7.467 4.479 ( 0.574 0.000 -1.531) 1.635 4.479 ( 0.574 0.000 1.531) 1.635 5.118 ( 4.775 0.000 -4.695) 6.697 5.118 ( 4.775 0.000 4.695) 6.697 8.731 ( -2.289 0.000 -1.636) 2.813 8.731 ( -2.289 0.000 1.636) 2.813 8.858 ( 2.948 0.000 -2.784) 4.055 8.858 ( 2.948 0.000 2.784) 4.055 10.293 ( -3.058 0.000 -2.028) 3.670 10.293 ( -3.058 0.000 2.028) 3.670 20.859 ( -4.081 0.000 -0.038) 4.081 20.859 ( -4.081 0.000 0.038) 4.081 21.446 ( -3.044 0.000 -9.179) 9.670 21.446 ( -3.044 0.000 9.179) 9.670 22.843 ( 5.703 0.000 -2.018) 6.050 22.843 ( 5.703 0.000 2.018) 6.050 ======================= Grid point 400 (123/150) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( 14.308 0.000 -5.158) 15.210 1.362 ( 14.308 0.000 5.158) 15.210 1.451 ( 8.445 0.000 -8.883) 12.257 1.451 ( 8.445 0.000 8.883) 12.257 1.997 ( 1.283 0.000 -0.416) 1.349 1.997 ( 1.283 0.000 0.416) 1.349 2.218 ( -4.907 0.000 -2.886) 5.693 2.218 ( -4.907 0.000 2.886) 5.693 2.382 ( -7.409 0.000 -7.868) 10.808 2.382 ( -7.409 0.000 7.868) 10.808 2.886 ( 2.456 0.000 -3.472) 4.253 2.886 ( 2.456 0.000 3.472) 4.253 3.970 ( 4.066 0.000 -2.118) 4.584 3.970 ( 4.066 0.000 2.118) 4.584 4.506 ( 2.231 0.000 -2.738) 3.531 4.506 ( 2.231 0.000 2.738) 3.531 5.227 ( 5.885 0.000 -2.124) 6.257 5.227 ( 5.885 0.000 2.124) 6.257 8.690 ( -1.911 0.000 -1.802) 2.627 8.690 ( -1.911 0.000 1.802) 2.627 8.916 ( 2.975 0.000 -1.516) 3.339 8.916 ( 2.975 0.000 1.516) 3.339 10.222 ( -3.940 0.000 -0.269) 3.949 10.222 ( -3.940 0.000 0.269) 3.949 20.766 ( -4.975 0.000 -2.345) 5.500 20.766 ( -4.975 0.000 2.345) 5.500 21.386 ( -2.793 0.000 -5.114) 5.827 21.386 ( -2.793 0.000 5.114) 5.827 22.955 ( 5.193 0.000 -0.082) 5.194 22.955 ( 5.193 0.000 0.082) 5.194 ======================= Grid point 402 (124/150) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 6.951 0.000 -1.441) 7.099 1.558 ( 6.951 0.000 1.441) 7.099 1.657 ( 10.802 0.000 -0.220) 10.805 1.657 ( 10.802 0.000 0.220) 10.805 2.008 ( -0.489 0.000 -5.455) 5.477 2.008 ( -0.489 0.000 5.455) 5.477 2.109 ( -6.168 0.000 -2.201) 6.549 2.109 ( -6.168 0.000 2.201) 6.549 2.268 ( -3.934 0.000 -7.832) 8.764 2.268 ( -3.934 0.000 7.832) 8.764 2.925 ( 1.474 0.000 -1.685) 2.239 2.925 ( 1.474 0.000 1.685) 2.239 4.021 ( 1.406 0.000 -0.130) 1.412 4.021 ( 1.406 0.000 0.130) 1.412 4.553 ( 2.240 0.000 -2.262) 3.183 4.553 ( 2.240 0.000 2.262) 3.183 5.322 ( 3.646 0.000 -0.492) 3.679 5.322 ( 3.646 0.000 0.492) 3.679 8.661 ( -1.072 0.000 -1.113) 1.545 8.661 ( -1.072 0.000 1.113) 1.545 8.965 ( 1.926 0.000 -0.621) 2.023 8.965 ( 1.926 0.000 0.621) 2.023 10.157 ( -2.577 0.000 -0.462) 2.618 10.157 ( -2.577 0.000 0.462) 2.618 20.687 ( -3.025 0.000 -2.050) 3.654 20.687 ( -3.025 0.000 2.050) 3.654 21.345 ( -1.477 0.000 -2.053) 2.530 21.345 ( -1.477 0.000 2.053) 2.530 23.028 ( 2.361 0.000 -0.633) 2.444 23.028 ( 2.361 0.000 0.633) 2.444 ======================= Grid point 404 (125/150) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 0.000 0.000 0.000) 0.000 1.632 ( 0.000 0.000 0.000) 0.000 1.784 ( 0.000 0.000 0.000) 0.000 1.784 ( 0.000 0.000 0.000) 0.000 1.992 ( 0.000 0.000 0.000) 0.000 1.992 ( 0.000 0.000 0.000) 0.000 2.028 ( 0.000 0.000 0.000) 0.000 2.028 ( 0.000 0.000 0.000) 0.000 2.234 ( 0.000 0.000 0.000) 0.000 2.234 ( 0.000 0.000 0.000) 0.000 2.939 ( 0.000 0.000 0.000) 0.000 2.939 ( 0.000 0.000 0.000) 0.000 4.033 ( 0.000 0.000 0.000) 0.000 4.033 ( 0.000 0.000 0.000) 0.000 4.576 ( 0.000 0.000 0.000) 0.000 4.576 ( 0.000 0.000 0.000) 0.000 5.358 ( 0.000 0.000 0.000) 0.000 5.358 ( 0.000 0.000 0.000) 0.000 8.650 ( 0.000 0.000 0.000) 0.000 8.650 ( 0.000 0.000 0.000) 0.000 8.984 ( 0.000 0.000 0.000) 0.000 8.984 ( 0.000 0.000 0.000) 0.000 10.131 ( 0.000 0.000 0.000) 0.000 10.131 ( 0.000 0.000 0.000) 0.000 20.657 ( 0.000 0.000 0.000) 0.000 20.657 ( 0.000 0.000 0.000) 0.000 21.330 ( 0.000 0.000 0.000) 0.000 21.330 ( 0.000 0.000 0.000) 0.000 23.050 ( 0.000 0.000 0.000) 0.000 23.050 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 414 (126/150) ======================= q-point: ( 0.00 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 0.000 7.480 -8.986) 11.692 0.998 ( 0.000 7.480 8.986) 11.692 1.328 ( 0.000 4.014 -12.064) 12.714 1.328 ( 0.000 4.014 12.064) 12.714 1.961 ( 0.000 -0.279 -3.987) 3.997 1.961 ( 0.000 -0.279 3.987) 3.997 2.368 ( 0.000 4.896 -2.806) 5.643 2.368 ( 0.000 4.896 2.806) 5.643 2.600 ( 0.000 -1.567 -4.779) 5.029 2.600 ( 0.000 -1.567 4.779) 5.029 2.787 ( 0.000 0.179 -9.549) 9.551 2.787 ( 0.000 0.179 9.549) 9.551 3.792 ( 0.000 -2.549 -6.674) 7.144 3.792 ( 0.000 -2.549 6.674) 7.144 4.452 ( 0.000 -2.193 -2.496) 3.322 4.452 ( 0.000 -2.193 2.496) 3.322 4.977 ( 0.000 -8.442 -7.152) 11.064 4.977 ( 0.000 -8.442 7.152) 11.064 8.778 ( 0.000 1.431 -0.687) 1.587 8.778 ( 0.000 1.431 0.687) 1.587 8.852 ( 0.000 3.002 -4.926) 5.769 8.852 ( 0.000 3.002 4.926) 5.769 10.308 ( 0.000 -1.662 -3.627) 3.990 10.308 ( 0.000 -1.662 3.627) 3.990 21.021 ( 0.000 11.431 -4.516) 12.291 21.021 ( 0.000 11.431 4.516) 12.291 21.478 ( 0.000 -0.171 -11.402) 11.403 21.478 ( 0.000 -0.171 11.402) 11.403 22.765 ( 0.000 -1.253 -3.982) 4.174 22.765 ( 0.000 -1.253 3.982) 4.174 ======================= Grid point 416 (127/150) ======================= q-point: ( 0.12 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( 10.701 4.287 -7.674) 13.848 1.115 ( 10.701 4.287 7.674) 13.848 1.379 ( 5.180 4.533 -11.167) 13.118 1.379 ( 5.180 4.533 11.167) 13.118 1.968 ( 0.773 -0.456 -3.229) 3.352 1.968 ( 0.773 -0.456 3.229) 3.352 2.341 ( -2.791 4.692 -2.741) 6.109 2.341 ( -2.791 4.692 2.741) 6.109 2.524 ( -6.270 -0.261 -6.710) 9.188 2.524 ( -6.270 -0.261 6.710) 9.188 2.827 ( 3.078 -0.173 -6.621) 7.303 2.827 ( 3.078 -0.173 6.621) 7.303 3.842 ( 4.446 -3.273 -5.205) 7.587 3.842 ( 4.446 -3.273 5.205) 7.587 4.456 ( 0.651 -2.135 -2.835) 3.608 4.456 ( 0.651 -2.135 2.835) 3.608 5.028 ( 4.859 -8.381 -5.925) 11.356 5.028 ( 4.859 -8.381 5.925) 11.356 8.750 ( -2.148 1.755 -1.342) 3.082 8.750 ( -2.148 1.755 1.342) 3.082 8.886 ( 2.804 2.707 -3.282) 5.095 8.886 ( 2.804 2.707 3.282) 5.095 10.279 ( -2.742 -1.360 -2.868) 4.194 10.279 ( -2.742 -1.360 2.868) 4.194 20.977 ( -4.353 11.127 -3.494) 12.448 20.977 ( -4.353 11.127 3.494) 12.448 21.448 ( -2.616 0.373 -9.039) 9.417 21.448 ( -2.616 0.373 9.039) 9.417 22.825 ( 5.338 -1.686 -2.768) 6.245 22.825 ( 5.338 -1.686 2.768) 6.245 ======================= Grid point 418 (128/150) ======================= q-point: ( 0.25 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( 11.700 -0.740 -6.344) 13.330 1.342 ( 11.700 -0.740 6.344) 13.330 1.517 ( 8.705 4.891 -8.700) 13.243 1.517 ( 8.705 4.891 8.700) 13.243 1.984 ( 0.520 -1.238 -3.430) 3.683 1.984 ( 0.520 -1.238 3.430) 3.683 2.258 ( -5.956 3.080 -2.381) 7.115 2.258 ( -5.956 3.080 2.381) 7.115 2.408 ( -4.995 3.284 -7.384) 9.500 2.408 ( -4.995 3.284 7.384) 9.500 2.884 ( 2.680 0.032 -3.903) 4.735 2.884 ( 2.680 0.032 3.903) 4.735 3.926 ( 3.570 -4.451 -2.549) 6.250 3.926 ( 3.570 -4.451 2.549) 6.250 4.484 ( 2.254 -2.034 -3.426) 4.578 4.484 ( 2.254 -2.034 3.426) 4.578 5.138 ( 5.929 -8.353 -3.692) 10.889 5.138 ( 5.929 -8.353 3.692) 10.889 8.710 ( -1.866 1.918 -1.627) 3.132 8.710 ( -1.866 1.918 1.627) 3.132 8.943 ( 2.902 2.590 -2.014) 4.380 8.943 ( 2.902 2.590 2.014) 4.380 10.215 ( -3.537 -0.686 -1.687) 3.979 10.215 ( -3.537 -0.686 1.687) 3.979 20.877 ( -5.383 10.358 -3.604) 12.217 20.877 ( -5.383 10.358 3.604) 12.217 21.398 ( -2.335 1.433 -4.938) 5.647 21.398 ( -2.335 1.433 4.938) 5.647 22.931 ( 4.970 -2.305 -1.339) 5.639 22.931 ( 4.970 -2.305 1.339) 5.639 ======================= Grid point 420 (129/150) ======================= q-point: ( 0.38 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( 8.371 -1.571 -3.975) 9.399 1.538 ( 8.371 -1.571 3.975) 9.399 1.683 ( 7.901 2.069 -4.867) 9.507 1.683 ( 7.901 2.069 4.867) 9.507 1.974 ( -1.702 -2.844 -5.784) 6.667 1.974 ( -1.702 -2.844 5.784) 6.667 2.128 ( -6.748 1.589 -1.958) 7.204 2.128 ( -6.748 1.589 1.958) 7.204 2.346 ( -1.571 7.490 -5.387) 9.359 2.346 ( -1.571 7.490 5.387) 9.359 2.926 ( 1.652 0.443 -1.992) 2.625 2.926 ( 1.652 0.443 1.992) 2.625 3.971 ( 1.288 -5.003 -1.245) 5.314 3.971 ( 1.288 -5.003 1.245) 5.314 4.531 ( 2.185 -2.080 -2.578) 3.968 4.531 ( 2.185 -2.080 2.578) 3.968 5.234 ( 3.636 -8.433 -2.294) 9.466 5.234 ( 3.636 -8.433 2.294) 9.466 8.682 ( -1.046 1.998 -1.038) 2.482 8.682 ( -1.046 1.998 1.038) 2.482 8.991 ( 1.865 2.521 -1.112) 3.327 8.991 ( 1.865 2.521 1.112) 3.327 10.157 ( -2.309 -0.068 -1.077) 2.549 10.157 ( -2.309 -0.068 1.077) 2.549 20.790 ( -3.295 9.656 -2.843) 10.592 20.790 ( -3.295 9.656 2.843) 10.592 21.364 ( -1.227 2.214 -2.402) 3.490 21.364 ( -1.227 2.214 2.402) 3.490 23.001 ( 2.321 -2.554 -1.122) 3.629 23.001 ( 2.321 -2.554 1.122) 3.629 ======================= Grid point 422 (130/150) ======================= q-point: (-0.50 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( 0.000 -0.436 -0.402) 0.593 1.630 ( 0.000 -0.436 0.402) 0.593 1.779 ( 0.000 -0.660 -0.253) 0.707 1.779 ( 0.000 -0.660 0.253) 0.707 1.939 ( 0.000 -4.149 -4.405) 6.051 1.939 ( 0.000 -4.149 4.405) 6.051 2.050 ( 0.000 2.254 -1.228) 2.567 2.050 ( 0.000 2.254 1.228) 2.567 2.334 ( 0.000 8.847 -1.237) 8.933 2.334 ( 0.000 8.847 1.237) 8.933 2.943 ( 0.000 0.626 -0.662) 0.911 2.943 ( 0.000 0.626 0.662) 0.911 3.982 ( 0.000 -5.102 -0.495) 5.126 3.982 ( 0.000 -5.102 0.495) 5.126 4.554 ( 0.000 -2.128 -1.000) 2.352 4.554 ( 0.000 -2.128 1.000) 2.352 5.269 ( 0.000 -8.493 -1.890) 8.701 5.269 ( 0.000 -8.493 1.890) 8.701 8.672 ( 0.000 2.028 -0.001) 2.028 8.672 ( 0.000 2.028 0.001) 2.028 9.009 ( 0.000 2.484 -0.624) 2.561 9.009 ( 0.000 2.484 0.624) 2.562 10.134 ( 0.000 0.179 -0.628) 0.653 10.134 ( 0.000 0.179 0.628) 0.653 20.758 ( 0.000 9.389 -1.458) 9.501 20.758 ( 0.000 9.389 1.458) 9.501 21.352 ( 0.000 2.480 -1.583) 2.942 21.352 ( 0.000 2.480 1.583) 2.942 23.023 ( 0.000 -2.587 -0.961) 2.759 23.023 ( 0.000 -2.587 0.961) 2.759 ======================= Grid point 432 (131/150) ======================= q-point: ( 0.00 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 0.000 11.647 -7.164) 13.674 1.194 ( 0.000 11.647 7.164) 13.674 1.418 ( 0.000 4.568 -11.939) 12.783 1.418 ( 0.000 4.568 11.939) 12.783 1.949 ( 0.000 -1.030 -3.831) 3.967 1.949 ( 0.000 -1.030 3.831) 3.967 2.496 ( 0.000 7.395 -5.741) 9.362 2.496 ( 0.000 7.395 5.741) 9.362 2.555 ( 0.000 -2.859 -4.637) 5.448 2.555 ( 0.000 -2.859 4.637) 5.448 2.818 ( 0.000 3.558 -9.353) 10.007 2.818 ( 0.000 3.558 9.353) 10.007 3.715 ( 0.000 -5.265 -6.049) 8.020 3.715 ( 0.000 -5.265 6.049) 8.020 4.398 ( 0.000 -2.991 -5.076) 5.892 4.398 ( 0.000 -2.991 5.076) 5.892 4.776 ( 0.000 -10.817 -8.352) 13.666 4.776 ( 0.000 -10.817 8.352) 13.666 8.816 ( 0.000 2.302 -1.156) 2.576 8.816 ( 0.000 2.302 1.156) 2.576 8.919 ( 0.000 3.404 -5.209) 6.223 8.919 ( 0.000 3.404 5.209) 6.223 10.264 ( 0.000 -2.555 -4.396) 5.084 10.264 ( 0.000 -2.555 4.396) 5.084 21.307 ( 0.000 16.098 -6.324) 17.296 21.307 ( 0.000 16.098 6.324) 17.296 21.474 ( 0.000 -0.281 -11.605) 11.609 21.474 ( 0.000 -0.281 11.605) 11.609 22.742 ( 0.000 -0.760 -4.255) 4.322 22.742 ( 0.000 -0.760 4.255) 4.322 ======================= Grid point 434 (132/150) ======================= q-point: ( 0.12 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 4.224 7.442 -7.376) 11.297 1.234 ( 4.224 7.442 7.376) 11.297 1.481 ( 5.884 5.315 -10.557) 13.203 1.481 ( 5.884 5.315 10.557) 13.203 1.952 ( 0.245 -1.291 -4.218) 4.418 1.952 ( 0.245 -1.291 4.218) 4.418 2.434 ( -5.811 2.335 -1.516) 6.444 2.434 ( -5.811 2.335 1.516) 6.444 2.547 ( -0.760 4.194 -5.098) 6.645 2.547 ( -0.760 4.194 5.098) 6.645 2.847 ( 2.650 2.821 -7.073) 8.063 2.847 ( 2.650 2.821 7.073) 8.063 3.747 ( 2.858 -6.258 -5.059) 8.540 3.747 ( 2.858 -6.258 5.059) 8.540 4.403 ( 0.726 -3.002 -4.963) 5.845 4.403 ( 0.726 -3.002 4.963) 5.845 4.826 ( 4.718 -11.017 -7.400) 14.085 4.826 ( 4.718 -11.017 7.400) 14.085 8.794 ( -1.852 2.493 -1.062) 3.282 8.794 ( -1.852 2.493 1.062) 3.282 8.951 ( 2.750 3.459 -3.817) 5.839 8.951 ( 2.750 3.459 3.817) 5.839 10.243 ( -2.070 -2.196 -3.842) 4.885 10.243 ( -2.070 -2.196 3.842) 4.885 21.241 ( -6.134 13.054 -6.342) 15.756 21.241 ( -6.134 13.054 6.342) 15.756 21.475 ( -0.086 3.438 -7.804) 8.528 21.475 ( -0.086 3.438 7.804) 8.528 22.789 ( 4.301 -1.536 -3.465) 5.733 22.789 ( 4.301 -1.536 3.465) 5.733 ======================= Grid point 436 (133/150) ======================= q-point: ( 0.25 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 7.532 1.531 -6.783) 10.251 1.350 ( 7.532 1.531 6.783) 10.251 1.610 ( 6.814 4.242 -8.351) 11.583 1.610 ( 6.814 4.242 8.351) 11.583 1.948 ( -1.006 -2.410 -5.185) 5.806 1.948 ( -1.006 -2.410 5.185) 5.806 2.300 ( -7.488 1.178 -1.494) 7.726 2.300 ( -7.488 1.178 1.494) 7.726 2.535 ( -0.274 8.903 -5.464) 10.450 2.535 ( -0.274 8.903 5.464) 10.450 2.905 ( 3.102 2.597 -4.314) 5.914 2.905 ( 3.102 2.597 4.314) 5.914 3.801 ( 2.327 -7.927 -3.672) 9.041 3.801 ( 2.327 -7.927 3.672) 9.041 4.432 ( 2.261 -3.003 -4.476) 5.845 4.432 ( 2.261 -3.003 4.476) 5.845 4.930 ( 5.514 -11.713 -5.480) 14.058 4.930 ( 5.514 -11.713 5.480) 14.058 8.758 ( -1.696 2.722 -1.367) 3.486 8.758 ( -1.696 2.722 1.367) 3.486 9.009 ( 3.027 3.797 -2.473) 5.449 9.009 ( 3.027 3.797 2.473) 5.450 10.195 ( -2.685 -1.402 -2.699) 4.057 10.195 ( -2.685 -1.402 2.699) 4.057 21.109 ( -6.752 10.616 -6.723) 14.264 21.109 ( -6.752 10.616 6.723) 14.264 21.469 ( -0.440 6.970 -4.774) 8.459 21.469 ( -0.440 6.970 4.774) 8.459 22.877 ( 4.243 -2.753 -2.261) 5.541 22.877 ( 4.243 -2.753 2.261) 5.541 ======================= Grid point 438 (134/150) ======================= q-point: ( 0.38 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 8.178 -1.446 -4.649) 9.517 1.506 ( 8.178 -1.446 4.649) 9.517 1.721 ( 4.293 1.497 -5.285) 6.971 1.721 ( 4.293 1.497 5.285) 6.971 1.901 ( -3.845 -4.560 -5.692) 8.245 1.901 ( -3.845 -4.560 5.692) 8.245 2.171 ( -5.323 2.974 -1.923) 6.394 2.171 ( -5.323 2.974 1.923) 6.394 2.538 ( 0.443 10.950 -3.313) 11.448 2.538 ( 0.443 10.950 3.313) 11.448 2.957 ( 2.103 3.003 -2.296) 4.326 2.957 ( 2.103 3.003 2.296) 4.326 3.831 ( 0.882 -8.848 -2.283) 9.180 3.831 ( 0.882 -8.848 2.283) 9.180 4.478 ( 2.115 -3.065 -2.983) 4.771 4.478 ( 2.115 -3.065 2.983) 4.771 5.017 ( 3.250 -12.554 -3.766) 13.504 5.017 ( 3.250 -12.554 3.766) 13.504 8.732 ( -0.949 2.890 -0.919) 3.178 8.732 ( -0.949 2.890 0.919) 3.178 9.058 ( 1.943 4.153 -1.485) 4.820 9.058 ( 1.943 4.153 1.485) 4.820 10.150 ( -1.750 -0.686 -1.556) 2.440 10.150 ( -1.750 -0.686 1.556) 2.440 21.003 ( -3.988 9.621 -4.877) 11.500 21.003 ( -3.988 9.621 4.877) 11.500 21.461 ( -0.350 8.618 -3.589) 9.342 21.461 ( -0.350 8.618 3.589) 9.342 22.939 ( 2.111 -3.389 -1.683) 4.333 22.939 ( 2.111 -3.389 1.683) 4.333 ======================= Grid point 440 (135/150) ======================= q-point: (-0.50 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 0.000 -1.425 -0.286) 1.453 1.610 ( 0.000 -1.425 0.286) 1.453 1.760 ( 0.000 -1.147 -0.865) 1.437 1.760 ( 0.000 -1.147 0.865) 1.437 1.844 ( -0.000 -5.454 -5.777) 7.945 1.844 ( 0.000 -5.454 5.777) 7.945 2.117 ( 0.000 4.491 -2.279) 5.037 2.117 ( 0.000 4.491 2.279) 5.037 2.544 ( 0.000 11.441 -1.268) 11.511 2.544 ( 0.000 11.441 1.268) 11.511 2.979 ( 0.000 3.253 -0.852) 3.363 2.979 ( 0.000 3.253 0.852) 3.363 3.839 ( 0.000 -9.082 -0.871) 9.124 3.839 ( 0.000 -9.082 0.871) 9.124 4.500 ( 0.000 -3.089 -1.666) 3.510 4.500 ( 0.000 -3.089 1.666) 3.510 5.049 ( 0.000 -12.934 -3.052) 13.289 5.049 ( 0.000 -12.934 3.052) 13.289 8.723 ( 0.000 2.955 -0.012) 2.955 8.723 ( -0.000 2.955 0.012) 2.955 9.078 ( 0.000 4.293 -0.945) 4.396 9.078 ( 0.000 4.293 0.945) 4.396 10.133 ( 0.000 -0.407 -0.782) 0.882 10.133 ( 0.000 -0.407 0.782) 0.882 20.964 ( 0.000 9.322 -3.197) 9.855 20.964 ( 0.000 9.322 3.197) 9.855 21.457 ( 0.000 9.109 -3.218) 9.660 21.457 ( 0.000 9.109 3.218) 9.660 22.958 ( 0.000 -3.538 -1.517) 3.850 22.958 ( 0.000 -3.538 1.517) 3.850 ======================= Grid point 450 (136/150) ======================= q-point: ( 0.00 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 0.000 12.467 -5.418) 13.593 1.437 ( 0.000 12.467 5.418) 13.593 1.497 ( 0.000 3.366 -11.526) 12.007 1.497 ( 0.000 3.366 11.526) 12.007 1.921 ( 0.000 -1.524 -3.903) 4.190 1.921 ( 0.000 -1.524 3.903) 4.190 2.491 ( 0.000 -3.524 -4.489) 5.707 2.491 ( 0.000 -3.524 4.489) 5.707 2.628 ( 0.000 5.466 -6.683) 8.633 2.628 ( 0.000 5.466 6.683) 8.633 2.930 ( 0.000 7.020 -8.461) 10.994 2.930 ( 0.000 7.020 8.461) 10.994 3.588 ( 0.000 -7.326 -6.025) 9.485 3.588 ( 0.000 -7.326 6.025) 9.485 4.344 ( 0.000 -2.337 -7.716) 8.062 4.344 ( 0.000 -2.337 7.716) 8.062 4.586 ( 0.000 -7.656 -8.650) 11.551 4.586 ( 0.000 -7.656 8.650) 11.551 8.864 ( 0.000 2.366 -1.376) 2.738 8.864 ( 0.000 2.366 1.376) 2.738 8.976 ( 0.000 2.171 -5.127) 5.567 8.976 ( 0.000 2.171 5.127) 5.567 10.212 ( 0.000 -2.563 -4.840) 5.477 10.212 ( 0.000 -2.563 4.840) 5.477 21.468 ( 0.000 -0.297 -11.874) 11.878 21.468 ( 0.000 -0.297 11.874) 11.878 21.607 ( 0.000 13.132 -6.781) 14.780 21.607 ( 0.000 13.132 6.781) 14.780 22.750 ( 0.000 1.813 -3.282) 3.750 22.750 ( 0.000 1.813 3.282) 3.750 ======================= Grid point 452 (137/150) ======================= q-point: ( 0.12 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( -1.723 7.561 -7.876) 11.052 1.389 ( -1.723 7.561 7.876) 11.052 1.583 ( 5.585 5.163 -8.392) 11.325 1.583 ( 5.585 5.163 8.392) 11.325 1.920 ( -0.394 -1.776 -3.904) 4.307 1.920 ( -0.394 -1.776 3.904) 4.307 2.428 ( -5.283 -1.560 -3.248) 6.395 2.428 ( -5.283 -1.560 3.248) 6.395 2.661 ( 2.357 5.355 -5.403) 7.963 2.661 ( 2.357 5.355 5.403) 7.963 2.948 ( 1.825 6.758 -7.063) 9.944 2.948 ( 1.825 6.758 7.063) 9.944 3.602 ( 1.262 -8.068 -5.658) 9.935 3.602 ( 1.262 -8.068 5.658) 9.935 4.349 ( 0.738 -2.227 -6.740) 7.136 4.349 ( 0.738 -2.227 6.740) 7.136 4.627 ( 3.755 -8.482 -8.024) 12.265 4.627 ( 3.755 -8.482 8.024) 12.265 8.843 ( -1.712 2.307 -0.930) 3.020 8.843 ( -1.712 2.307 0.930) 3.020 9.013 ( 3.320 2.695 -3.689) 5.647 9.013 ( 3.320 2.695 3.689) 5.647 10.197 ( -1.495 -2.332 -4.382) 5.184 10.197 ( -1.495 -2.332 4.382) 5.184 21.379 ( -7.225 1.947 -10.700) 13.057 21.379 ( -7.225 1.947 10.700) 13.057 21.647 ( 2.513 11.859 -6.450) 13.731 21.647 ( 2.513 11.859 6.450) 13.731 22.780 ( 2.787 0.903 -2.931) 4.144 22.780 ( 2.787 0.903 2.931) 4.144 ======================= Grid point 454 (138/150) ======================= q-point: ( 0.25 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 2.804 3.270 -7.497) 8.646 1.399 ( 2.804 3.270 7.497) 8.646 1.678 ( 4.113 2.571 -6.558) 8.157 1.678 ( 4.113 2.571 6.558) 8.157 1.892 ( -2.921 -3.064 -3.494) 5.489 1.892 ( -2.921 -3.064 3.494) 5.489 2.323 ( -5.057 1.473 -2.219) 5.716 2.323 ( -5.057 1.473 2.219) 5.716 2.703 ( 1.995 6.891 -3.597) 8.025 2.703 ( 1.995 6.891 3.597) 8.025 2.995 ( 2.894 6.148 -4.789) 8.313 2.995 ( 2.894 6.148 4.789) 8.313 3.626 ( 1.020 -9.291 -4.734) 10.477 3.626 ( 1.020 -9.291 4.734) 10.477 4.377 ( 2.137 -2.273 -4.888) 5.799 4.377 ( 2.137 -2.273 4.888) 5.799 4.707 ( 4.110 -10.211 -6.347) 12.706 4.707 ( 4.110 -10.211 6.347) 12.706 8.811 ( -1.488 2.428 -1.220) 3.097 8.811 ( -1.488 2.428 1.220) 3.097 9.085 ( 3.785 3.678 -2.343) 5.775 9.085 ( 3.785 3.678 2.343) 5.775 10.162 ( -1.979 -1.844 -3.236) 4.218 10.162 ( -1.979 -1.844 3.236) 4.218 21.235 ( -7.077 2.877 -8.575) 11.485 21.235 ( -7.077 2.877 8.575) 11.485 21.683 ( 1.269 12.735 -5.000) 13.740 21.683 ( 1.269 12.735 5.000) 13.740 22.839 ( 2.985 -0.699 -2.228) 3.790 22.839 ( 2.985 -0.699 2.228) 3.790 ======================= Grid point 456 (139/150) ======================= q-point: ( 0.38 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( 6.065 -0.333 -5.734) 8.353 1.488 ( 6.065 -0.333 5.734) 8.353 1.737 ( 1.816 -0.117 -3.800) 4.213 1.737 ( 1.816 -0.117 3.800) 4.213 1.804 ( -5.772 -4.598 -3.570) 8.198 1.804 ( -5.772 -4.598 3.570) 8.198 2.248 ( -2.619 4.687 -1.927) 5.705 2.248 ( -2.619 4.687 1.927) 5.705 2.734 ( 1.161 7.880 -1.361) 8.080 2.734 ( 1.161 7.880 1.361) 8.080 3.048 ( 2.279 5.745 -2.823) 6.794 3.048 ( 2.279 5.745 2.823) 6.794 3.639 ( 0.396 -9.905 -2.893) 10.326 3.639 ( 0.396 -9.905 2.893) 10.326 4.420 ( 1.999 -2.534 -2.793) 4.268 4.420 ( 1.999 -2.534 2.793) 4.268 4.770 ( 2.244 -11.721 -4.210) 12.655 4.770 ( 2.244 -11.721 4.210) 12.655 8.788 ( -0.806 2.609 -0.849) 2.859 8.788 ( -0.806 2.609 0.849) 2.859 9.147 ( 2.454 4.575 -1.426) 5.384 9.147 ( 2.454 4.575 1.426) 5.384 10.129 ( -1.313 -1.445 -1.761) 2.629 10.129 ( -1.313 -1.445 1.761) 2.629 21.125 ( -4.148 3.189 -5.303) 7.450 21.125 ( -4.148 3.189 5.303) 7.450 21.699 ( 0.489 13.731 -3.472) 14.172 21.699 ( 0.489 13.731 3.472) 14.172 22.884 ( 1.599 -1.732 -1.695) 2.903 22.884 ( 1.599 -1.732 1.695) 2.903 ======================= Grid point 458 (140/150) ======================= q-point: (-0.50 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 0.000 -1.150 -2.044) 2.345 1.584 ( 0.000 -1.150 2.044) 2.345 1.701 ( -0.000 -5.573 -0.547) 5.599 1.701 ( -0.000 -5.573 0.547) 5.599 1.765 ( 0.000 -1.298 -4.308) 4.499 1.765 ( 0.000 -1.298 4.308) 4.499 2.223 ( 0.000 5.999 -2.146) 6.372 2.223 ( 0.000 5.999 2.146) 6.372 2.745 ( 0.000 8.040 -0.264) 8.044 2.745 ( 0.000 8.040 0.264) 8.044 3.071 ( 0.000 5.647 -1.484) 5.839 3.071 ( 0.000 5.647 1.484) 5.839 3.642 ( 0.000 -10.025 -1.132) 10.089 3.642 ( 0.000 -10.025 1.132) 10.089 4.441 ( 0.000 -2.657 -1.633) 3.118 4.441 ( 0.000 -2.657 1.633) 3.118 4.792 ( 0.000 -12.313 -3.112) 12.701 4.792 ( 0.000 -12.313 3.112) 12.701 8.780 ( 0.000 2.686 -0.000) 2.686 8.780 ( 0.000 2.686 0.000) 2.686 9.171 ( 0.000 4.937 -0.968) 5.031 9.171 ( 0.000 4.937 0.968) 5.031 10.116 ( 0.000 -1.305 -0.514) 1.402 10.116 ( 0.000 -1.305 0.514) 1.402 21.084 ( 0.000 3.254 -2.888) 4.351 21.084 ( 0.000 3.254 2.888) 4.351 21.704 ( 0.000 14.109 -2.711) 14.367 21.704 ( 0.000 14.109 2.711) 14.367 22.899 ( 0.000 -2.042 -1.512) 2.540 22.899 ( 0.000 -2.042 1.512) 2.540 ======================= Grid point 468 (141/150) ======================= q-point: ( 0.00 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 0.000 1.993 -9.103) 9.319 1.551 ( 0.000 1.993 9.103) 9.319 1.667 ( 0.000 10.262 -3.870) 10.967 1.667 ( 0.000 10.262 3.870) 10.967 1.897 ( 0.000 -0.846 -2.126) 2.288 1.897 ( 0.000 -0.846 2.126) 2.288 2.422 ( 0.000 -3.194 -4.656) 5.647 2.422 ( 0.000 -3.194 4.656) 5.647 2.712 ( 0.000 3.097 -4.938) 5.829 2.712 ( 0.000 3.097 4.938) 5.829 3.053 ( 0.000 4.584 -8.645) 9.785 3.053 ( 0.000 4.584 8.645) 9.785 3.441 ( 0.000 -6.994 -6.996) 9.892 3.441 ( 0.000 -6.994 6.996) 9.892 4.308 ( 0.000 -1.257 -9.690) 9.771 4.308 ( 0.000 -1.257 9.690) 9.771 4.486 ( 0.000 -2.568 -8.596) 8.971 4.486 ( 0.000 -2.568 8.596) 8.971 8.905 ( 0.000 1.718 -1.412) 2.224 8.905 ( 0.000 1.718 1.412) 2.224 9.005 ( 0.000 0.883 -4.891) 4.970 9.005 ( 0.000 0.883 4.891) 4.970 10.168 ( 0.000 -1.839 -5.186) 5.502 10.168 ( 0.000 -1.839 5.186) 5.502 21.463 ( 0.000 -0.221 -12.125) 12.127 21.463 ( 0.000 -0.221 12.125) 12.127 21.804 ( 0.000 6.675 -8.054) 10.461 21.804 ( 0.000 6.675 8.054) 10.461 22.811 ( 0.000 3.877 -2.178) 4.446 22.811 ( 0.000 3.877 2.178) 4.446 ======================= Grid point 470 (142/150) ======================= q-point: ( 0.12 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( -3.032 4.282 -8.320) 9.836 1.510 ( -3.032 4.282 8.320) 9.836 1.690 ( 1.534 5.494 -3.882) 6.900 1.690 ( 1.534 5.494 3.882) 6.900 1.889 ( -1.227 -1.321 -1.657) 2.449 1.889 ( -1.227 -1.321 1.657) 2.449 2.398 ( -2.048 -1.190 -4.090) 4.726 2.398 ( -2.048 -1.190 4.090) 4.726 2.742 ( 2.753 3.007 -4.153) 5.820 2.742 ( 2.753 3.007 4.153) 5.820 3.069 ( 1.522 4.457 -7.598) 8.940 3.069 ( 1.522 4.457 7.598) 8.940 3.446 ( 0.524 -7.089 -6.577) 9.684 3.446 ( 0.524 -7.089 6.577) 9.684 4.320 ( 1.192 -0.701 -8.225) 8.340 4.320 ( 1.192 -0.701 8.225) 8.340 4.503 ( 1.653 -3.996 -8.127) 9.206 4.503 ( 1.653 -3.996 8.127) 9.206 8.881 ( -1.783 1.489 -0.708) 2.428 8.881 ( -1.783 1.489 0.708) 2.428 9.056 ( 4.351 1.585 -3.162) 5.608 9.056 ( 4.351 1.585 3.162) 5.608 10.156 ( -1.213 -1.758 -4.776) 5.232 10.156 ( -1.213 -1.758 4.776) 5.232 21.394 ( -6.143 0.221 -11.064) 12.657 21.394 ( -6.143 0.221 11.064) 12.657 21.841 ( 3.059 6.941 -7.551) 10.703 21.841 ( 3.059 6.941 7.551) 10.703 22.825 ( 1.354 3.277 -1.948) 4.046 22.825 ( 1.354 3.277 1.948) 4.046 ======================= Grid point 472 (143/150) ======================= q-point: ( 0.25 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( -0.768 3.396 -7.342) 8.126 1.469 ( -0.768 3.396 7.342) 8.126 1.712 ( 0.710 1.046 -2.851) 3.119 1.712 ( 0.710 1.046 2.851) 3.119 1.837 ( -4.151 -2.390 -1.021) 4.898 1.837 ( -4.151 -2.390 1.021) 4.898 2.363 ( -1.365 2.405 -2.933) 4.031 2.363 ( -1.365 2.405 2.933) 4.031 2.800 ( 2.938 3.317 -2.161) 4.930 2.800 ( 2.938 3.317 2.161) 4.930 3.104 ( 1.974 3.552 -5.606) 6.924 3.104 ( 1.974 3.552 5.606) 6.924 3.459 ( 0.774 -6.777 -5.026) 8.472 3.459 ( 0.774 -6.777 5.026) 8.472 4.351 ( 1.880 -0.314 -5.108) 5.452 4.351 ( 1.880 -0.314 5.108) 5.452 4.542 ( 2.118 -6.387 -6.341) 9.246 4.542 ( 2.118 -6.387 6.341) 9.246 8.850 ( -1.315 1.534 -1.155) 2.327 8.850 ( -1.315 1.534 1.155) 2.327 9.149 ( 4.952 2.677 -1.896) 5.940 9.149 ( 4.952 2.677 1.896) 5.940 10.126 ( -1.689 -1.624 -3.637) 4.326 10.126 ( -1.689 -1.624 3.637) 4.326 21.265 ( -6.600 0.674 -8.482) 10.768 21.265 ( -6.600 0.674 8.482) 10.768 21.897 ( 2.547 7.977 -5.839) 10.209 21.897 ( 2.547 7.977 5.839) 10.209 22.855 ( 1.564 2.071 -1.460) 2.978 22.855 ( 1.564 2.071 1.460) 2.978 ======================= Grid point 474 (144/150) ======================= q-point: ( 0.38 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( 2.557 -0.151 -5.833) 6.371 1.487 ( 2.557 -0.151 5.833) 6.371 1.697 ( -3.504 -2.567 -2.229) 4.882 1.697 ( -3.504 -2.567 2.229) 4.882 1.762 ( -1.901 -0.411 -2.498) 3.165 1.762 ( -1.901 -0.411 2.498) 3.165 2.346 ( -0.522 4.736 -1.915) 5.135 2.346 ( -0.522 4.736 1.915) 5.135 2.843 ( 1.432 3.593 -0.608) 3.915 2.843 ( 1.432 3.593 0.608) 3.915 3.138 ( 1.444 1.927 -3.539) 4.280 3.138 ( 1.444 1.927 3.539) 4.280 3.474 ( 0.699 -5.752 -2.711) 6.397 3.474 ( 0.699 -5.752 2.711) 6.397 4.385 ( 1.484 -0.928 -2.150) 2.772 4.385 ( 1.484 -0.928 2.150) 2.772 4.576 ( 1.266 -7.614 -3.612) 8.522 4.576 ( 1.266 -7.614 3.612) 8.522 8.831 ( -0.658 1.689 -0.818) 1.989 8.831 ( -0.658 1.689 0.818) 1.989 9.231 ( 3.247 3.663 -1.119) 5.021 9.231 ( 3.247 3.663 1.119) 5.021 10.097 ( -1.186 -1.588 -1.968) 2.793 10.097 ( -1.186 -1.588 1.968) 2.793 21.160 ( -3.985 0.889 -4.800) 6.301 21.160 ( -3.985 0.889 4.800) 6.301 21.934 ( 1.312 9.007 -3.373) 9.707 21.934 ( 1.312 9.007 3.373) 9.707 22.879 ( 0.886 1.137 -1.118) 1.825 22.879 ( 0.886 1.137 1.118) 1.825 ======================= Grid point 476 (145/150) ======================= q-point: (-0.50 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 0.000 -4.354 -4.113) 5.990 1.535 ( 0.000 -4.354 4.113) 5.990 1.630 ( -0.000 -0.287 -2.360) 2.378 1.630 ( -0.000 -0.287 2.360) 2.378 1.752 ( 0.000 -0.348 -1.997) 2.027 1.752 ( 0.000 -0.348 1.997) 2.027 2.341 ( 0.000 5.455 -1.447) 5.644 2.341 ( 0.000 5.455 1.447) 5.644 2.856 ( 0.000 3.600 -0.957) 3.725 2.856 ( 0.000 3.600 0.957) 3.725 3.153 ( 0.000 1.121 -2.286) 2.546 3.153 ( 0.000 1.121 2.286) 2.546 3.481 ( 0.000 -5.150 -1.251) 5.300 3.481 ( 0.000 -5.150 1.251) 5.300 4.400 ( 0.000 -1.423 -0.856) 1.660 4.400 ( 0.000 -1.423 0.856) 1.660 4.588 ( 0.000 -7.829 -2.004) 8.082 4.588 ( 0.000 -7.829 2.004) 8.082 8.825 ( 0.000 1.759 -0.021) 1.760 8.825 ( 0.000 1.759 0.021) 1.760 9.263 ( 0.000 4.071 -0.751) 4.140 9.263 ( 0.000 4.071 0.751) 4.140 10.085 ( 0.000 -1.606 -0.175) 1.616 10.085 ( 0.000 -1.606 0.175) 1.616 21.121 ( 0.000 0.946 -1.668) 1.917 21.121 ( 0.000 0.946 1.668) 1.917 21.947 ( 0.000 9.409 -1.450) 9.520 21.947 ( 0.000 9.409 1.450) 9.520 22.888 ( 0.000 0.815 -1.042) 1.323 22.888 ( 0.000 0.815 1.042) 1.323 ======================= Grid point 486 (146/150) ======================= q-point: ( 0.00 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( 0.000 0.609 -5.451) 5.485 1.576 ( 0.000 0.609 5.451) 5.485 1.818 ( 0.000 4.301 -2.374) 4.913 1.818 ( 0.000 4.301 2.374) 4.913 1.888 ( 0.000 -0.123 -0.429) 0.447 1.888 ( 0.000 -0.123 0.429) 0.447 2.374 ( 0.000 -1.450 -5.316) 5.510 2.374 ( 0.000 -1.450 5.316) 5.510 2.753 ( 0.000 1.064 -3.314) 3.481 2.753 ( 0.000 1.064 3.314) 3.481 3.106 ( 0.000 1.063 -9.035) 9.097 3.106 ( 0.000 1.063 9.035) 9.097 3.335 ( 0.000 -3.034 -8.041) 8.594 3.335 ( 0.000 -3.034 8.041) 8.594 4.293 ( 0.000 -0.374 -10.687) 10.693 4.293 ( 0.000 -0.374 10.687) 10.693 4.466 ( 0.000 -0.097 -8.436) 8.437 4.466 ( 0.000 -0.097 8.436) 8.437 8.929 ( 0.000 0.622 -1.386) 1.519 8.929 ( 0.000 0.622 1.386) 1.519 9.015 ( 0.000 0.184 -4.720) 4.723 9.015 ( 0.000 0.184 4.720) 4.723 10.143 ( 0.000 -0.659 -5.414) 5.454 10.143 ( 0.000 -0.659 5.414) 5.454 21.460 ( 0.000 -0.081 -12.276) 12.276 21.460 ( 0.000 -0.081 12.276) 12.276 21.883 ( 0.000 1.760 -9.181) 9.348 21.883 ( 0.000 1.760 9.181) 9.348 22.876 ( 0.000 2.023 -2.239) 3.017 22.876 ( 0.000 2.023 2.239) 3.017 ======================= Grid point 488 (147/150) ======================= q-point: ( 0.12 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( -1.666 1.077 -5.434) 5.784 1.560 ( -1.666 1.077 5.434) 5.784 1.787 ( -2.681 3.774 -1.917) 5.011 1.787 ( -2.681 3.774 1.917) 5.011 1.861 ( -2.764 -1.601 -0.974) 3.340 1.861 ( -2.764 -1.601 0.974) 3.340 2.384 ( 0.977 -0.228 -4.806) 4.910 2.384 ( 0.977 -0.228 4.806) 4.910 2.782 ( 2.807 1.074 -2.890) 4.170 2.782 ( 2.807 1.074 2.890) 4.170 3.115 ( 0.719 0.658 -8.488) 8.543 3.115 ( 0.719 0.658 8.488) 8.543 3.345 ( 1.084 -2.682 -6.975) 7.551 3.345 ( 1.084 -2.682 6.975) 7.551 4.314 ( 2.053 -0.093 -9.546) 9.765 4.314 ( 2.053 -0.093 9.546) 9.765 4.460 ( -0.500 -0.758 -7.785) 7.838 4.460 ( -0.500 -0.758 7.785) 7.838 8.900 ( -1.884 0.487 -0.548) 2.021 8.900 ( -1.884 0.487 0.548) 2.021 9.076 ( 5.152 0.521 -2.701) 5.841 9.076 ( 5.152 0.521 2.701) 5.841 10.131 ( -1.150 -0.650 -5.024) 5.195 10.131 ( -1.150 -0.650 5.024) 5.195 21.396 ( -5.801 0.020 -11.143) 12.563 21.396 ( -5.801 0.020 11.143) 12.563 21.924 ( 3.573 1.868 -8.717) 9.604 21.924 ( 3.573 1.868 8.717) 9.604 22.883 ( 0.667 1.863 -1.948) 2.777 22.883 ( 0.667 1.863 1.948) 2.777 ======================= Grid point 490 (148/150) ======================= q-point: ( 0.25 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( -2.496 1.271 -4.886) 5.631 1.517 ( -2.496 1.271 4.886) 5.631 1.733 ( -2.921 1.084 -0.999) 3.272 1.733 ( -2.921 1.084 0.999) 3.272 1.797 ( -3.239 -1.537 -1.616) 3.933 1.797 ( -3.239 -1.537 1.616) 3.933 2.404 ( 0.900 1.308 -3.641) 3.972 2.404 ( 0.900 1.308 3.641) 3.972 2.845 ( 3.231 1.226 -1.849) 3.920 2.845 ( 3.231 1.226 1.849) 3.920 3.123 ( 0.042 -0.634 -7.135) 7.163 3.123 ( 0.042 -0.634 7.135) 7.163 3.378 ( 2.207 -1.612 -4.140) 4.961 3.378 ( 2.207 -1.612 4.140) 4.961 4.358 ( 2.052 0.621 -5.882) 6.261 4.358 ( 2.052 0.621 5.882) 6.261 4.455 ( 0.283 -2.328 -5.340) 5.832 4.455 ( 0.283 -2.328 5.340) 5.832 8.870 ( -1.200 0.506 -1.145) 1.734 8.870 ( -1.200 0.506 1.145) 1.734 9.186 ( 5.832 0.993 -1.507) 6.105 9.186 ( 5.832 0.993 1.507) 6.105 10.103 ( -1.684 -0.655 -3.891) 4.290 10.103 ( -1.684 -0.655 3.891) 4.290 21.272 ( -6.395 0.140 -8.393) 10.552 21.272 ( -6.395 0.140 8.393) 10.552 21.995 ( 3.391 2.215 -6.904) 8.004 21.995 ( 3.391 2.215 6.904) 8.004 22.897 ( 0.774 1.518 -1.266) 2.123 22.897 ( 0.774 1.518 1.266) 2.123 ======================= Grid point 492 (149/150) ======================= q-point: ( 0.38 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( -1.533 -0.599 -3.166) 3.568 1.476 ( -1.533 -0.599 3.166) 3.568 1.674 ( -2.778 -0.117 -0.198) 2.788 1.674 ( -2.778 -0.117 0.198) 2.788 1.757 ( -1.039 -0.157 -1.356) 1.716 1.757 ( -1.039 -0.157 1.356) 1.716 2.416 ( 0.414 2.017 -2.033) 2.894 2.416 ( 0.414 2.017 2.033) 2.894 2.892 ( 1.514 1.424 -1.163) 2.382 2.892 ( 1.514 1.424 1.163) 2.382 3.121 ( -0.048 -1.915 -4.129) 4.552 3.121 ( -0.048 -1.915 4.129) 4.552 3.420 ( 1.827 -0.677 -1.592) 2.516 3.420 ( 1.827 -0.677 1.592) 2.516 4.381 ( 0.418 0.206 -1.330) 1.409 4.381 ( 0.418 0.206 1.330) 1.409 4.474 ( 1.288 -2.664 -1.854) 3.492 4.474 ( 1.288 -2.664 1.854) 3.492 8.854 ( -0.556 0.572 -0.809) 1.136 8.854 ( -0.556 0.572 0.809) 1.136 9.283 ( 3.870 1.432 -0.753) 4.195 9.283 ( 3.870 1.432 0.753) 4.195 10.073 ( -1.258 -0.714 -2.135) 2.579 10.073 ( -1.258 -0.714 2.135) 2.579 21.170 ( -3.905 0.203 -4.535) 5.988 21.170 ( -3.905 0.203 4.535) 5.988 22.046 ( 1.884 2.578 -3.844) 4.997 22.046 ( 1.884 2.578 3.844) 4.997 22.909 ( 0.430 1.223 -0.618) 1.436 22.909 ( 0.430 1.223 0.618) 1.436 ======================= Grid point 494 (150/150) ======================= q-point: (-0.50 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( 0.000 -2.194 -1.124) 2.465 1.462 ( 0.000 -2.194 1.124) 2.465 1.645 ( -0.000 0.815 -0.454) 0.933 1.645 ( 0.000 0.815 0.454) 0.933 1.748 ( 0.000 -0.108 -0.594) 0.604 1.748 ( 0.000 -0.108 0.594) 0.604 2.420 ( 0.000 2.200 -0.531) 2.263 2.420 ( 0.000 2.200 0.531) 2.263 2.905 ( 0.000 1.467 -0.779) 1.661 2.905 ( 0.000 1.467 0.779) 1.661 3.122 ( 0.000 -2.346 -1.096) 2.589 3.122 ( 0.000 -2.346 1.096) 2.589 3.438 ( 0.000 -0.382 -0.390) 0.546 3.438 ( 0.000 -0.382 0.390) 0.546 4.383 ( 0.000 -0.404 -0.041) 0.407 4.383 ( 0.000 -0.404 0.041) 0.407 4.488 ( 0.000 -2.332 -0.469) 2.378 4.488 ( 0.000 -2.332 0.469) 2.378 8.849 ( 0.000 0.602 -0.013) 0.602 8.849 ( 0.000 0.602 0.013) 0.602 9.322 ( 0.000 1.621 -0.293) 1.648 9.322 ( 0.000 1.621 0.293) 1.648 10.060 ( 0.000 -0.759 -0.016) 0.759 10.060 ( 0.000 -0.759 0.016) 0.759 21.131 ( 0.000 0.220 -0.542) 0.585 21.131 ( 0.000 0.220 0.542) 0.585 22.065 ( 0.000 2.727 -0.456) 2.765 22.065 ( 0.000 2.727 0.456) 2.765 22.913 ( 0.000 1.113 -0.357) 1.169 22.913 ( 0.000 1.113 0.357) 1.169 =================== 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 3/21120 10.0 70.258 66.848 54.945 0.000 0.000 0.000 3/21120 20.0 16.820 16.070 14.611 0.000 0.000 0.000 3/21120 30.0 8.348 8.119 7.334 0.000 0.000 0.000 3/21120 40.0 5.434 5.349 4.780 0.000 0.000 0.000 3/21120 50.0 4.030 4.009 3.550 0.000 0.000 0.000 3/21120 60.0 3.217 3.228 2.841 0.000 0.000 0.000 3/21120 70.0 2.689 2.717 2.384 0.000 0.000 0.000 3/21120 80.0 2.320 2.355 2.065 0.000 0.000 0.000 3/21120 90.0 2.048 2.084 1.831 0.000 0.000 0.000 3/21120 100.0 1.839 1.874 1.653 0.000 0.000 0.000 3/21120 110.0 1.673 1.706 1.514 0.000 0.000 0.000 3/21120 120.0 1.539 1.571 1.401 0.000 0.000 0.000 3/21120 130.0 1.428 1.460 1.310 0.000 0.000 0.000 3/21120 140.0 1.335 1.368 1.234 0.000 0.000 0.000 3/21120 150.0 1.256 1.291 1.171 0.000 0.000 0.000 3/21120 160.0 1.188 1.227 1.117 0.000 0.000 0.000 3/21120 170.0 1.129 1.172 1.072 0.000 0.000 0.000 3/21120 180.0 1.077 1.125 1.032 0.000 0.000 0.000 3/21120 190.0 1.031 1.085 0.998 0.000 0.000 0.000 3/21120 200.0 0.991 1.050 0.968 0.000 0.000 0.000 3/21120 210.0 0.954 1.019 0.941 0.000 0.000 0.000 3/21120 220.0 0.921 0.991 0.917 0.000 0.000 0.000 3/21120 230.0 0.890 0.966 0.895 0.000 0.000 0.000 3/21120 240.0 0.863 0.943 0.875 0.000 0.000 0.000 3/21120 250.0 0.837 0.922 0.857 0.000 0.000 0.000 3/21120 260.0 0.813 0.903 0.839 0.000 0.000 0.000 3/21120 270.0 0.791 0.885 0.823 0.000 0.000 0.000 3/21120 280.0 0.770 0.868 0.808 0.000 0.000 0.000 3/21120 290.0 0.751 0.852 0.793 0.000 0.000 0.000 3/21120 300.0 0.733 0.837 0.779 0.000 0.000 0.000 3/21120 310.0 0.715 0.822 0.766 0.000 0.000 0.000 3/21120 320.0 0.699 0.808 0.753 0.000 0.000 0.000 3/21120 330.0 0.684 0.794 0.741 0.000 0.000 0.000 3/21120 340.0 0.669 0.781 0.729 0.000 0.000 0.000 3/21120 350.0 0.655 0.769 0.717 0.000 0.000 0.000 3/21120 360.0 0.641 0.756 0.706 0.000 0.000 0.000 3/21120 370.0 0.628 0.744 0.695 0.000 0.000 0.000 3/21120 380.0 0.616 0.733 0.684 0.000 0.000 0.000 3/21120 390.0 0.604 0.721 0.674 0.000 0.000 0.000 3/21120 400.0 0.592 0.710 0.663 0.000 0.000 0.000 3/21120 410.0 0.581 0.700 0.654 0.000 0.000 0.000 3/21120 420.0 0.571 0.689 0.644 0.000 0.000 0.000 3/21120 430.0 0.560 0.679 0.635 0.000 0.000 0.000 3/21120 440.0 0.550 0.669 0.625 0.000 0.000 0.000 3/21120 450.0 0.541 0.660 0.617 0.000 0.000 0.000 3/21120 460.0 0.532 0.650 0.608 0.000 0.000 0.000 3/21120 470.0 0.523 0.641 0.599 0.000 0.000 0.000 3/21120 480.0 0.514 0.632 0.591 0.000 0.000 0.000 3/21120 490.0 0.506 0.623 0.583 0.000 0.000 0.000 3/21120 500.0 0.497 0.615 0.575 0.000 0.000 0.000 3/21120 510.0 0.490 0.606 0.567 0.000 0.000 0.000 3/21120 520.0 0.482 0.598 0.560 0.000 0.000 0.000 3/21120 530.0 0.475 0.590 0.552 0.000 0.000 0.000 3/21120 540.0 0.467 0.582 0.545 0.000 0.000 0.000 3/21120 550.0 0.460 0.574 0.538 0.000 0.000 0.000 3/21120 560.0 0.454 0.567 0.531 0.000 0.000 0.000 3/21120 570.0 0.447 0.560 0.524 0.000 0.000 0.000 3/21120 580.0 0.441 0.552 0.518 0.000 0.000 0.000 3/21120 590.0 0.434 0.545 0.511 0.000 0.000 0.000 3/21120 600.0 0.428 0.539 0.505 0.000 0.000 0.000 3/21120 610.0 0.422 0.532 0.499 0.000 0.000 0.000 3/21120 620.0 0.417 0.525 0.492 0.000 0.000 0.000 3/21120 630.0 0.411 0.519 0.487 0.000 0.000 0.000 3/21120 640.0 0.406 0.513 0.481 0.000 0.000 0.000 3/21120 650.0 0.400 0.507 0.475 0.000 0.000 0.000 3/21120 660.0 0.395 0.501 0.469 0.000 0.000 0.000 3/21120 670.0 0.390 0.495 0.464 0.000 0.000 0.000 3/21120 680.0 0.385 0.489 0.459 0.000 0.000 0.000 3/21120 690.0 0.380 0.483 0.453 0.000 0.000 0.000 3/21120 700.0 0.376 0.478 0.448 0.000 0.000 0.000 3/21120 710.0 0.371 0.472 0.443 0.000 0.000 0.000 3/21120 720.0 0.367 0.467 0.438 0.000 0.000 0.000 3/21120 730.0 0.362 0.462 0.434 0.000 0.000 0.000 3/21120 740.0 0.358 0.457 0.429 0.000 0.000 0.000 3/21120 750.0 0.354 0.452 0.424 0.000 0.000 0.000 3/21120 760.0 0.350 0.447 0.420 0.000 0.000 0.000 3/21120 770.0 0.346 0.442 0.415 0.000 0.000 0.000 3/21120 780.0 0.342 0.438 0.411 0.000 0.000 0.000 3/21120 790.0 0.338 0.433 0.407 0.000 0.000 0.000 3/21120 800.0 0.334 0.428 0.402 0.000 0.000 0.000 3/21120 810.0 0.330 0.424 0.398 0.000 0.000 0.000 3/21120 820.0 0.327 0.420 0.394 0.000 0.000 0.000 3/21120 830.0 0.323 0.415 0.390 0.000 0.000 0.000 3/21120 840.0 0.320 0.411 0.387 0.000 0.000 0.000 3/21120 850.0 0.317 0.407 0.383 0.000 0.000 0.000 3/21120 860.0 0.313 0.403 0.379 0.000 0.000 0.000 3/21120 870.0 0.310 0.399 0.375 0.000 0.000 0.000 3/21120 880.0 0.307 0.395 0.372 0.000 0.000 0.000 3/21120 890.0 0.304 0.391 0.368 0.000 0.000 0.000 3/21120 900.0 0.301 0.388 0.365 0.000 0.000 0.000 3/21120 910.0 0.298 0.384 0.361 0.000 0.000 0.000 3/21120 920.0 0.295 0.380 0.358 0.000 0.000 0.000 3/21120 930.0 0.292 0.377 0.355 0.000 0.000 0.000 3/21120 940.0 0.289 0.373 0.351 0.000 0.000 0.000 3/21120 950.0 0.286 0.370 0.348 0.000 0.000 0.000 3/21120 960.0 0.284 0.367 0.345 0.000 0.000 0.000 3/21120 970.0 0.281 0.363 0.342 0.000 0.000 0.000 3/21120 980.0 0.278 0.360 0.339 0.000 0.000 0.000 3/21120 990.0 0.276 0.357 0.336 0.000 0.000 0.000 3/21120 1000.0 0.273 0.354 0.333 0.000 0.000 0.000 3/21120 Thermal conductivity related properties were written into "kappa-m8118.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:02:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|