----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:17:18]------------------------- 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: [3 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.096960159999999 -6.905823229999999 0.000000000000000 b 2.096960159999999 6.905823229999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.697051020000000 Atomic positions (fractional): *1 In 0.24104274955554 0.75895725044446 0.75000000000000 114.818 2 In 0.75895725044446 0.24104274955554 0.25000000000000 114.818 *3 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 4 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 *5 Br 0.13743893686370 0.86256106313630 0.45197854691619 79.904 6 Br 0.86256106313630 0.13743893686370 0.54802145308381 79.904 7 Br 0.86256106313630 0.13743893686370 0.95197854691619 79.904 8 Br 0.13743893686370 0.86256106313630 0.04802145308381 79.904 *9 Br 0.57025913965115 0.42974086034885 0.75000000000000 79.904 10 Br 0.42974086034885 0.57025913965115 0.25000000000000 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.193920319999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.811646459999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.697051020000000 Atomic positions (fractional): *1 In 0.50000000000000 0.25895725044446 0.75000000000000 114.818 > 1 2 In 0.00000000000000 0.24104274955554 0.25000000000000 114.818 > 2 3 In 0.00000000000000 0.75895725044446 0.75000000000000 114.818 > 1 4 In 0.50000000000000 0.74104274955554 0.25000000000000 114.818 > 2 *5 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 3 6 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 4 7 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 3 8 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 4 *9 Br 0.50000000000000 0.36256106313630 0.45197854691619 79.904 > 5 10 Br 0.00000000000000 0.13743893686370 0.54802145308381 79.904 > 6 11 Br 0.00000000000000 0.13743893686370 0.95197854691619 79.904 > 7 12 Br 0.50000000000000 0.36256106313630 0.04802145308381 79.904 > 8 *13 Br 0.00000000000000 0.42974086034885 0.75000000000000 79.904 > 9 14 Br 0.50000000000000 0.07025913965115 0.25000000000000 79.904 > 10 15 Br 0.00000000000000 0.86256106313630 0.45197854691619 79.904 > 5 16 Br 0.50000000000000 0.63743893686370 0.54802145308381 79.904 > 6 17 Br 0.50000000000000 0.63743893686370 0.95197854691619 79.904 > 7 18 Br 0.00000000000000 0.86256106313630 0.04802145308381 79.904 > 8 19 Br 0.50000000000000 0.92974086034885 0.75000000000000 79.904 > 9 20 Br 0.00000000000000 0.57025913965115 0.25000000000000 79.904 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.581760959999995 0.000000000000000 0.000000000000000 b 0.000000000000000 13.811646459999999 0.000000000000000 c 0.000000000000000 0.000000000000000 21.394102040000000 Atomic positions (fractional): *1 In 0.16666666666667 0.25895725044446 0.37500000000000 114.818 > 1 2 In 0.50000000000000 0.25895725044446 0.37500000000000 114.818 > 1 3 In 0.83333333333333 0.25895725044446 0.37500000000000 114.818 > 1 4 In 0.16666666666667 0.25895725044446 0.87500000000000 114.818 > 1 5 In 0.50000000000000 0.25895725044446 0.87500000000000 114.818 > 1 6 In 0.83333333333333 0.25895725044446 0.87500000000000 114.818 > 1 7 In 0.00000000000000 0.24104274955554 0.12500000000000 114.818 > 2 8 In 0.33333333333333 0.24104274955554 0.12500000000000 114.818 > 2 9 In 0.66666666666667 0.24104274955554 0.12500000000000 114.818 > 2 10 In 0.00000000000000 0.24104274955554 0.62500000000000 114.818 > 2 11 In 0.33333333333333 0.24104274955554 0.62500000000000 114.818 > 2 12 In 0.66666666666667 0.24104274955554 0.62500000000000 114.818 > 2 13 In 0.00000000000000 0.75895725044446 0.37500000000000 114.818 > 1 14 In 0.33333333333333 0.75895725044446 0.37500000000000 114.818 > 1 15 In 0.66666666666667 0.75895725044446 0.37500000000000 114.818 > 1 16 In 0.00000000000000 0.75895725044446 0.87500000000000 114.818 > 1 17 In 0.33333333333333 0.75895725044446 0.87500000000000 114.818 > 1 18 In 0.66666666666667 0.75895725044446 0.87500000000000 114.818 > 1 19 In 0.16666666666667 0.74104274955554 0.12500000000000 114.818 > 2 20 In 0.50000000000000 0.74104274955554 0.12500000000000 114.818 > 2 21 In 0.83333333333333 0.74104274955554 0.12500000000000 114.818 > 2 22 In 0.16666666666667 0.74104274955554 0.62500000000000 114.818 > 2 23 In 0.50000000000000 0.74104274955554 0.62500000000000 114.818 > 2 24 In 0.83333333333333 0.74104274955554 0.62500000000000 114.818 > 2 *25 Ca 0.16666666666667 0.00000000000000 0.00000000000000 40.078 > 3 26 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 3 27 Ca 0.83333333333333 0.00000000000000 0.00000000000000 40.078 > 3 28 Ca 0.16666666666667 0.00000000000000 0.50000000000000 40.078 > 3 29 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 3 30 Ca 0.83333333333333 0.00000000000000 0.50000000000000 40.078 > 3 31 Ca 0.16666666666667 0.00000000000000 0.25000000000000 40.078 > 4 32 Ca 0.50000000000000 0.00000000000000 0.25000000000000 40.078 > 4 33 Ca 0.83333333333333 0.00000000000000 0.25000000000000 40.078 > 4 34 Ca 0.16666666666667 0.00000000000000 0.75000000000000 40.078 > 4 35 Ca 0.50000000000000 0.00000000000000 0.75000000000000 40.078 > 4 36 Ca 0.83333333333333 0.00000000000000 0.75000000000000 40.078 > 4 37 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 3 38 Ca 0.33333333333333 0.50000000000000 0.00000000000000 40.078 > 3 39 Ca 0.66666666666667 0.50000000000000 0.00000000000000 40.078 > 3 40 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 3 41 Ca 0.33333333333333 0.50000000000000 0.50000000000000 40.078 > 3 42 Ca 0.66666666666667 0.50000000000000 0.50000000000000 40.078 > 3 43 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 4 44 Ca 0.33333333333333 0.50000000000000 0.25000000000000 40.078 > 4 45 Ca 0.66666666666667 0.50000000000000 0.25000000000000 40.078 > 4 46 Ca 0.00000000000000 0.50000000000000 0.75000000000000 40.078 > 4 47 Ca 0.33333333333333 0.50000000000000 0.75000000000000 40.078 > 4 48 Ca 0.66666666666667 0.50000000000000 0.75000000000000 40.078 > 4 *49 Br 0.16666666666667 0.36256106313630 0.22598927345810 79.904 > 5 50 Br 0.50000000000000 0.36256106313630 0.22598927345810 79.904 > 5 51 Br 0.83333333333333 0.36256106313630 0.22598927345810 79.904 > 5 52 Br 0.16666666666667 0.36256106313630 0.72598927345810 79.904 > 5 53 Br 0.50000000000000 0.36256106313630 0.72598927345810 79.904 > 5 54 Br 0.83333333333333 0.36256106313630 0.72598927345810 79.904 > 5 55 Br 0.00000000000000 0.13743893686370 0.27401072654190 79.904 > 6 56 Br 0.33333333333333 0.13743893686370 0.27401072654190 79.904 > 6 57 Br 0.66666666666667 0.13743893686370 0.27401072654190 79.904 > 6 58 Br 0.00000000000000 0.13743893686370 0.77401072654190 79.904 > 6 59 Br 0.33333333333333 0.13743893686370 0.77401072654190 79.904 > 6 60 Br 0.66666666666667 0.13743893686370 0.77401072654190 79.904 > 6 61 Br 0.00000000000000 0.13743893686370 0.47598927345810 79.904 > 7 62 Br 0.33333333333333 0.13743893686370 0.47598927345810 79.904 > 7 63 Br 0.66666666666667 0.13743893686370 0.47598927345810 79.904 > 7 64 Br 0.00000000000000 0.13743893686370 0.97598927345810 79.904 > 7 65 Br 0.33333333333333 0.13743893686370 0.97598927345810 79.904 > 7 66 Br 0.66666666666667 0.13743893686370 0.97598927345810 79.904 > 7 67 Br 0.16666666666667 0.36256106313630 0.02401072654190 79.904 > 8 68 Br 0.50000000000000 0.36256106313630 0.02401072654190 79.904 > 8 69 Br 0.83333333333333 0.36256106313630 0.02401072654190 79.904 > 8 70 Br 0.16666666666667 0.36256106313630 0.52401072654190 79.904 > 8 71 Br 0.50000000000000 0.36256106313630 0.52401072654190 79.904 > 8 72 Br 0.83333333333333 0.36256106313630 0.52401072654190 79.904 > 8 *73 Br 0.00000000000000 0.42974086034885 0.37500000000000 79.904 > 9 74 Br 0.33333333333333 0.42974086034885 0.37500000000000 79.904 > 9 75 Br 0.66666666666667 0.42974086034885 0.37500000000000 79.904 > 9 76 Br 0.00000000000000 0.42974086034885 0.87500000000000 79.904 > 9 77 Br 0.33333333333333 0.42974086034885 0.87500000000000 79.904 > 9 78 Br 0.66666666666667 0.42974086034885 0.87500000000000 79.904 > 9 79 Br 0.16666666666667 0.07025913965115 0.12500000000000 79.904 > 10 80 Br 0.50000000000000 0.07025913965115 0.12500000000000 79.904 > 10 81 Br 0.83333333333333 0.07025913965115 0.12500000000000 79.904 > 10 82 Br 0.16666666666667 0.07025913965115 0.62500000000000 79.904 > 10 83 Br 0.50000000000000 0.07025913965115 0.62500000000000 79.904 > 10 84 Br 0.83333333333333 0.07025913965115 0.62500000000000 79.904 > 10 85 Br 0.00000000000000 0.86256106313630 0.22598927345810 79.904 > 5 86 Br 0.33333333333333 0.86256106313630 0.22598927345810 79.904 > 5 87 Br 0.66666666666667 0.86256106313630 0.22598927345810 79.904 > 5 88 Br 0.00000000000000 0.86256106313630 0.72598927345810 79.904 > 5 89 Br 0.33333333333333 0.86256106313630 0.72598927345810 79.904 > 5 90 Br 0.66666666666667 0.86256106313630 0.72598927345810 79.904 > 5 91 Br 0.16666666666667 0.63743893686370 0.27401072654190 79.904 > 6 92 Br 0.50000000000000 0.63743893686370 0.27401072654190 79.904 > 6 93 Br 0.83333333333333 0.63743893686370 0.27401072654190 79.904 > 6 94 Br 0.16666666666667 0.63743893686370 0.77401072654190 79.904 > 6 95 Br 0.50000000000000 0.63743893686370 0.77401072654190 79.904 > 6 96 Br 0.83333333333333 0.63743893686370 0.77401072654190 79.904 > 6 97 Br 0.16666666666667 0.63743893686370 0.47598927345810 79.904 > 7 98 Br 0.50000000000000 0.63743893686370 0.47598927345810 79.904 > 7 99 Br 0.83333333333333 0.63743893686370 0.47598927345810 79.904 > 7 100 Br 0.16666666666667 0.63743893686370 0.97598927345810 79.904 > 7 101 Br 0.50000000000000 0.63743893686370 0.97598927345810 79.904 > 7 102 Br 0.83333333333333 0.63743893686370 0.97598927345810 79.904 > 7 103 Br 0.00000000000000 0.86256106313630 0.02401072654190 79.904 > 8 104 Br 0.33333333333333 0.86256106313630 0.02401072654190 79.904 > 8 105 Br 0.66666666666667 0.86256106313630 0.02401072654190 79.904 > 8 106 Br 0.00000000000000 0.86256106313630 0.52401072654190 79.904 > 8 107 Br 0.33333333333333 0.86256106313630 0.52401072654190 79.904 > 8 108 Br 0.66666666666667 0.86256106313630 0.52401072654190 79.904 > 8 109 Br 0.16666666666667 0.92974086034885 0.37500000000000 79.904 > 9 110 Br 0.50000000000000 0.92974086034885 0.37500000000000 79.904 > 9 111 Br 0.83333333333333 0.92974086034885 0.37500000000000 79.904 > 9 112 Br 0.16666666666667 0.92974086034885 0.87500000000000 79.904 > 9 113 Br 0.50000000000000 0.92974086034885 0.87500000000000 79.904 > 9 114 Br 0.83333333333333 0.92974086034885 0.87500000000000 79.904 > 9 115 Br 0.00000000000000 0.57025913965115 0.12500000000000 79.904 > 10 116 Br 0.33333333333333 0.57025913965115 0.12500000000000 79.904 > 10 117 Br 0.66666666666667 0.57025913965115 0.12500000000000 79.904 > 10 118 Br 0.00000000000000 0.57025913965115 0.62500000000000 79.904 > 10 119 Br 0.33333333333333 0.57025913965115 0.62500000000000 79.904 > 10 120 Br 0.66666666666667 0.57025913965115 0.62500000000000 79.904 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4922521 0.0000000 0.0000000 0.0000000 4.4196401 0.0000000 0.0000000 0.0000000 4.4670955 -------------------------- Born effective charges -------------------------- 1 In 2.0951623 0.0000000 0.0000000 0.0000000 1.9190004 0.0000000 0.0000000 0.0000000 2.1132892 2 In 2.0951623 0.0000000 0.0000000 0.0000000 1.9190004 0.0000000 0.0000000 0.0000000 2.1132892 3 Ca 2.5287336 0.0000000 0.0000000 0.0000000 2.6158059 0.4947259 0.0000000 0.1216420 2.2984676 4 Ca 2.5287336 0.0000000 0.0000000 0.0000000 2.6158059 -0.4947259 0.0000000 -0.1216420 2.2984676 5 Br -1.6864421 0.0000000 0.0000000 0.0000000 -1.4796529 -0.2621536 0.0000000 -0.2937219 -1.3639124 6 Br -1.6864421 0.0000000 0.0000000 0.0000000 -1.4796529 -0.2621536 0.0000000 -0.2937219 -1.3639124 7 Br -1.6864421 0.0000000 0.0000000 0.0000000 -1.4796529 0.2621536 0.0000000 0.2937219 -1.3639124 8 Br -1.6864421 0.0000000 0.0000000 0.0000000 -1.4796529 0.2621536 0.0000000 0.2937219 -1.3639124 9 Br -1.2510116 0.0000000 0.0000000 0.0000000 -1.5755006 0.0000000 0.0000000 0.0000000 -1.6839320 10 Br -1.2510116 0.0000000 0.0000000 0.0000000 -1.5755006 0.0000000 0.0000000 0.0000000 -1.6839320 ---------------------------------------------------------------------------- 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: 6798/6798 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 804 Number of blocks in projector: 804 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: 188 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 106 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 90 Use standard eigh solver. Tree of FC basis block matrices: - (804, 788), data: False |-- (90, 90), data: True |-- (106, 106), data: True |-- (140, 136), data: True |-- (140, 136), data: True |-- (140, 136), data: True |-- (188, 184), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.880 Solver_block: 160 / 160 - Time: 0.546 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.472 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 360/360 Permutation basis: 6798/6798 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 804 Number of blocks in projector: 804 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: 188 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 106 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 90 Use standard eigh solver. Tree of FC basis block matrices: - (804, 788), data: False |-- (90, 90), data: True |-- (106, 106), data: True |-- (140, 136), data: True |-- (140, 136), data: True |-- (140, 136), data: True |-- (188, 184), 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 07:17:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:17:30]------------------------- 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): [3 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.096960159999999 -6.905823229999999 0.000000000000000 b 2.096960159999999 6.905823229999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.697051020000000 Atomic positions (fractional): 1 In 0.24104274955554 0.75895725044446 0.75000000000000 114.818 2 In 0.75895725044446 0.24104274955554 0.25000000000000 114.818 3 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 4 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 5 Br 0.13743893686370 0.86256106313630 0.45197854691619 79.904 6 Br 0.86256106313630 0.13743893686370 0.54802145308381 79.904 7 Br 0.86256106313630 0.13743893686370 0.95197854691619 79.904 8 Br 0.13743893686370 0.86256106313630 0.04802145308381 79.904 9 Br 0.57025913965115 0.42974086034885 0.75000000000000 79.904 10 Br 0.42974086034885 0.57025913965115 0.25000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.581760959999995 0.000000000000000 0.000000000000000 b 0.000000000000000 13.811646459999999 0.000000000000000 c 0.000000000000000 0.000000000000000 21.394102040000000 Atomic positions (fractional): 1 In 0.16666666666667 0.25895725044446 0.37500000000000 114.818 > 1 2 In 0.50000000000000 0.25895725044446 0.37500000000000 114.818 > 1 3 In 0.83333333333333 0.25895725044446 0.37500000000000 114.818 > 1 4 In 0.16666666666667 0.25895725044446 0.87500000000000 114.818 > 1 5 In 0.50000000000000 0.25895725044446 0.87500000000000 114.818 > 1 6 In 0.83333333333333 0.25895725044446 0.87500000000000 114.818 > 1 7 In 0.00000000000000 0.24104274955554 0.12500000000000 114.818 > 7 8 In 0.33333333333333 0.24104274955554 0.12500000000000 114.818 > 7 9 In 0.66666666666667 0.24104274955554 0.12500000000000 114.818 > 7 10 In 0.00000000000000 0.24104274955554 0.62500000000000 114.818 > 7 11 In 0.33333333333333 0.24104274955554 0.62500000000000 114.818 > 7 12 In 0.66666666666667 0.24104274955554 0.62500000000000 114.818 > 7 13 In 0.00000000000000 0.75895725044446 0.37500000000000 114.818 > 1 14 In 0.33333333333333 0.75895725044446 0.37500000000000 114.818 > 1 15 In 0.66666666666667 0.75895725044446 0.37500000000000 114.818 > 1 16 In 0.00000000000000 0.75895725044446 0.87500000000000 114.818 > 1 17 In 0.33333333333333 0.75895725044446 0.87500000000000 114.818 > 1 18 In 0.66666666666667 0.75895725044446 0.87500000000000 114.818 > 1 19 In 0.16666666666667 0.74104274955554 0.12500000000000 114.818 > 7 20 In 0.50000000000000 0.74104274955554 0.12500000000000 114.818 > 7 21 In 0.83333333333333 0.74104274955554 0.12500000000000 114.818 > 7 22 In 0.16666666666667 0.74104274955554 0.62500000000000 114.818 > 7 23 In 0.50000000000000 0.74104274955554 0.62500000000000 114.818 > 7 24 In 0.83333333333333 0.74104274955554 0.62500000000000 114.818 > 7 25 Ca 0.16666666666667 0.00000000000000 0.00000000000000 40.078 > 25 26 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 25 27 Ca 0.83333333333333 0.00000000000000 0.00000000000000 40.078 > 25 28 Ca 0.16666666666667 0.00000000000000 0.50000000000000 40.078 > 25 29 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 25 30 Ca 0.83333333333333 0.00000000000000 0.50000000000000 40.078 > 25 31 Ca 0.16666666666667 0.00000000000000 0.25000000000000 40.078 > 31 32 Ca 0.50000000000000 0.00000000000000 0.25000000000000 40.078 > 31 33 Ca 0.83333333333333 0.00000000000000 0.25000000000000 40.078 > 31 34 Ca 0.16666666666667 0.00000000000000 0.75000000000000 40.078 > 31 35 Ca 0.50000000000000 0.00000000000000 0.75000000000000 40.078 > 31 36 Ca 0.83333333333333 0.00000000000000 0.75000000000000 40.078 > 31 37 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 25 38 Ca 0.33333333333333 0.50000000000000 0.00000000000000 40.078 > 25 39 Ca 0.66666666666667 0.50000000000000 0.00000000000000 40.078 > 25 40 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 25 41 Ca 0.33333333333333 0.50000000000000 0.50000000000000 40.078 > 25 42 Ca 0.66666666666667 0.50000000000000 0.50000000000000 40.078 > 25 43 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 31 44 Ca 0.33333333333333 0.50000000000000 0.25000000000000 40.078 > 31 45 Ca 0.66666666666667 0.50000000000000 0.25000000000000 40.078 > 31 46 Ca 0.00000000000000 0.50000000000000 0.75000000000000 40.078 > 31 47 Ca 0.33333333333333 0.50000000000000 0.75000000000000 40.078 > 31 48 Ca 0.66666666666667 0.50000000000000 0.75000000000000 40.078 > 31 49 Br 0.16666666666667 0.36256106313630 0.22598927345810 79.904 > 49 50 Br 0.50000000000000 0.36256106313630 0.22598927345810 79.904 > 49 51 Br 0.83333333333333 0.36256106313630 0.22598927345810 79.904 > 49 52 Br 0.16666666666667 0.36256106313630 0.72598927345810 79.904 > 49 53 Br 0.50000000000000 0.36256106313630 0.72598927345810 79.904 > 49 54 Br 0.83333333333333 0.36256106313630 0.72598927345810 79.904 > 49 55 Br 0.00000000000000 0.13743893686370 0.27401072654190 79.904 > 55 56 Br 0.33333333333333 0.13743893686370 0.27401072654190 79.904 > 55 57 Br 0.66666666666667 0.13743893686370 0.27401072654190 79.904 > 55 58 Br 0.00000000000000 0.13743893686370 0.77401072654190 79.904 > 55 59 Br 0.33333333333333 0.13743893686370 0.77401072654190 79.904 > 55 60 Br 0.66666666666667 0.13743893686370 0.77401072654190 79.904 > 55 61 Br 0.00000000000000 0.13743893686370 0.47598927345810 79.904 > 61 62 Br 0.33333333333333 0.13743893686370 0.47598927345810 79.904 > 61 63 Br 0.66666666666667 0.13743893686370 0.47598927345810 79.904 > 61 64 Br 0.00000000000000 0.13743893686370 0.97598927345810 79.904 > 61 65 Br 0.33333333333333 0.13743893686370 0.97598927345810 79.904 > 61 66 Br 0.66666666666667 0.13743893686370 0.97598927345810 79.904 > 61 67 Br 0.16666666666667 0.36256106313630 0.02401072654190 79.904 > 67 68 Br 0.50000000000000 0.36256106313630 0.02401072654190 79.904 > 67 69 Br 0.83333333333333 0.36256106313630 0.02401072654190 79.904 > 67 70 Br 0.16666666666667 0.36256106313630 0.52401072654190 79.904 > 67 71 Br 0.50000000000000 0.36256106313630 0.52401072654190 79.904 > 67 72 Br 0.83333333333333 0.36256106313630 0.52401072654190 79.904 > 67 73 Br 0.00000000000000 0.42974086034885 0.37500000000000 79.904 > 73 74 Br 0.33333333333333 0.42974086034885 0.37500000000000 79.904 > 73 75 Br 0.66666666666667 0.42974086034885 0.37500000000000 79.904 > 73 76 Br 0.00000000000000 0.42974086034885 0.87500000000000 79.904 > 73 77 Br 0.33333333333333 0.42974086034885 0.87500000000000 79.904 > 73 78 Br 0.66666666666667 0.42974086034885 0.87500000000000 79.904 > 73 79 Br 0.16666666666667 0.07025913965115 0.12500000000000 79.904 > 79 80 Br 0.50000000000000 0.07025913965115 0.12500000000000 79.904 > 79 81 Br 0.83333333333333 0.07025913965115 0.12500000000000 79.904 > 79 82 Br 0.16666666666667 0.07025913965115 0.62500000000000 79.904 > 79 83 Br 0.50000000000000 0.07025913965115 0.62500000000000 79.904 > 79 84 Br 0.83333333333333 0.07025913965115 0.62500000000000 79.904 > 79 85 Br 0.00000000000000 0.86256106313630 0.22598927345810 79.904 > 49 86 Br 0.33333333333333 0.86256106313630 0.22598927345810 79.904 > 49 87 Br 0.66666666666667 0.86256106313630 0.22598927345810 79.904 > 49 88 Br 0.00000000000000 0.86256106313630 0.72598927345810 79.904 > 49 89 Br 0.33333333333333 0.86256106313630 0.72598927345810 79.904 > 49 90 Br 0.66666666666667 0.86256106313630 0.72598927345810 79.904 > 49 91 Br 0.16666666666667 0.63743893686370 0.27401072654190 79.904 > 55 92 Br 0.50000000000000 0.63743893686370 0.27401072654190 79.904 > 55 93 Br 0.83333333333333 0.63743893686370 0.27401072654190 79.904 > 55 94 Br 0.16666666666667 0.63743893686370 0.77401072654190 79.904 > 55 95 Br 0.50000000000000 0.63743893686370 0.77401072654190 79.904 > 55 96 Br 0.83333333333333 0.63743893686370 0.77401072654190 79.904 > 55 97 Br 0.16666666666667 0.63743893686370 0.47598927345810 79.904 > 61 98 Br 0.50000000000000 0.63743893686370 0.47598927345810 79.904 > 61 99 Br 0.83333333333333 0.63743893686370 0.47598927345810 79.904 > 61 100 Br 0.16666666666667 0.63743893686370 0.97598927345810 79.904 > 61 101 Br 0.50000000000000 0.63743893686370 0.97598927345810 79.904 > 61 102 Br 0.83333333333333 0.63743893686370 0.97598927345810 79.904 > 61 103 Br 0.00000000000000 0.86256106313630 0.02401072654190 79.904 > 67 104 Br 0.33333333333333 0.86256106313630 0.02401072654190 79.904 > 67 105 Br 0.66666666666667 0.86256106313630 0.02401072654190 79.904 > 67 106 Br 0.00000000000000 0.86256106313630 0.52401072654190 79.904 > 67 107 Br 0.33333333333333 0.86256106313630 0.52401072654190 79.904 > 67 108 Br 0.66666666666667 0.86256106313630 0.52401072654190 79.904 > 67 109 Br 0.16666666666667 0.92974086034885 0.37500000000000 79.904 > 73 110 Br 0.50000000000000 0.92974086034885 0.37500000000000 79.904 > 73 111 Br 0.83333333333333 0.92974086034885 0.37500000000000 79.904 > 73 112 Br 0.16666666666667 0.92974086034885 0.87500000000000 79.904 > 73 113 Br 0.50000000000000 0.92974086034885 0.87500000000000 79.904 > 73 114 Br 0.83333333333333 0.92974086034885 0.87500000000000 79.904 > 73 115 Br 0.00000000000000 0.57025913965115 0.12500000000000 79.904 > 79 116 Br 0.33333333333333 0.57025913965115 0.12500000000000 79.904 > 79 117 Br 0.66666666666667 0.57025913965115 0.12500000000000 79.904 > 79 118 Br 0.00000000000000 0.57025913965115 0.62500000000000 79.904 > 79 119 Br 0.33333333333333 0.57025913965115 0.62500000000000 79.904 > 79 120 Br 0.66666666666667 0.57025913965115 0.62500000000000 79.904 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4922521 0.0000000 0.0000000 0.0000000 4.4196401 0.0000000 0.0000000 0.0000000 4.4670955 -------------------------- Born effective charges -------------------------- 1 In 2.0951623 0.0000000 0.0000000 0.0000000 1.9190004 0.0000000 0.0000000 0.0000000 2.1132892 2 In 2.0951623 0.0000000 0.0000000 0.0000000 1.9190004 0.0000000 0.0000000 0.0000000 2.1132892 3 Ca 2.5287336 0.0000000 0.0000000 0.0000000 2.6158059 0.4947259 0.0000000 0.1216420 2.2984676 4 Ca 2.5287336 0.0000000 0.0000000 0.0000000 2.6158059 -0.4947259 0.0000000 -0.1216420 2.2984676 5 Br -1.6864421 0.0000000 0.0000000 0.0000000 -1.4796529 -0.2621536 0.0000000 -0.2937219 -1.3639124 6 Br -1.6864421 0.0000000 0.0000000 0.0000000 -1.4796529 -0.2621536 0.0000000 -0.2937219 -1.3639124 7 Br -1.6864421 0.0000000 0.0000000 0.0000000 -1.4796529 0.2621536 0.0000000 0.2937219 -1.3639124 8 Br -1.6864421 0.0000000 0.0000000 0.0000000 -1.4796529 0.2621536 0.0000000 0.2937219 -1.3639124 9 Br -1.2510116 0.0000000 0.0000000 0.0000000 -1.5755006 0.0000000 0.0000000 0.0000000 -1.6839320 10 Br -1.2510116 0.0000000 0.0000000 0.0000000 -1.5755006 0.0000000 0.0000000 0.0000000 -1.6839320 ---------------------------------------------------------------------------- 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[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) 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 07:17:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:17:43]------------------------- 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): [3 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.096960159999999 -6.905823229999999 0.000000000000000 b 2.096960159999999 6.905823229999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.697051020000000 Atomic positions (fractional): 1 In 0.24104274955554 0.75895725044446 0.75000000000000 114.818 2 In 0.75895725044446 0.24104274955554 0.25000000000000 114.818 3 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 4 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 5 Br 0.13743893686370 0.86256106313630 0.45197854691619 79.904 6 Br 0.86256106313630 0.13743893686370 0.54802145308381 79.904 7 Br 0.86256106313630 0.13743893686370 0.95197854691619 79.904 8 Br 0.13743893686370 0.86256106313630 0.04802145308381 79.904 9 Br 0.57025913965115 0.42974086034885 0.75000000000000 79.904 10 Br 0.42974086034885 0.57025913965115 0.25000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.581760959999995 0.000000000000000 0.000000000000000 b 0.000000000000000 13.811646459999999 0.000000000000000 c 0.000000000000000 0.000000000000000 21.394102040000000 Atomic positions (fractional): 1 In 0.16666666666667 0.25895725044446 0.37500000000000 114.818 > 1 2 In 0.50000000000000 0.25895725044446 0.37500000000000 114.818 > 1 3 In 0.83333333333333 0.25895725044446 0.37500000000000 114.818 > 1 4 In 0.16666666666667 0.25895725044446 0.87500000000000 114.818 > 1 5 In 0.50000000000000 0.25895725044446 0.87500000000000 114.818 > 1 6 In 0.83333333333333 0.25895725044446 0.87500000000000 114.818 > 1 7 In 0.00000000000000 0.24104274955554 0.12500000000000 114.818 > 7 8 In 0.33333333333333 0.24104274955554 0.12500000000000 114.818 > 7 9 In 0.66666666666667 0.24104274955554 0.12500000000000 114.818 > 7 10 In 0.00000000000000 0.24104274955554 0.62500000000000 114.818 > 7 11 In 0.33333333333333 0.24104274955554 0.62500000000000 114.818 > 7 12 In 0.66666666666667 0.24104274955554 0.62500000000000 114.818 > 7 13 In 0.00000000000000 0.75895725044446 0.37500000000000 114.818 > 1 14 In 0.33333333333333 0.75895725044446 0.37500000000000 114.818 > 1 15 In 0.66666666666667 0.75895725044446 0.37500000000000 114.818 > 1 16 In 0.00000000000000 0.75895725044446 0.87500000000000 114.818 > 1 17 In 0.33333333333333 0.75895725044446 0.87500000000000 114.818 > 1 18 In 0.66666666666667 0.75895725044446 0.87500000000000 114.818 > 1 19 In 0.16666666666667 0.74104274955554 0.12500000000000 114.818 > 7 20 In 0.50000000000000 0.74104274955554 0.12500000000000 114.818 > 7 21 In 0.83333333333333 0.74104274955554 0.12500000000000 114.818 > 7 22 In 0.16666666666667 0.74104274955554 0.62500000000000 114.818 > 7 23 In 0.50000000000000 0.74104274955554 0.62500000000000 114.818 > 7 24 In 0.83333333333333 0.74104274955554 0.62500000000000 114.818 > 7 25 Ca 0.16666666666667 0.00000000000000 0.00000000000000 40.078 > 25 26 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 25 27 Ca 0.83333333333333 0.00000000000000 0.00000000000000 40.078 > 25 28 Ca 0.16666666666667 0.00000000000000 0.50000000000000 40.078 > 25 29 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 25 30 Ca 0.83333333333333 0.00000000000000 0.50000000000000 40.078 > 25 31 Ca 0.16666666666667 0.00000000000000 0.25000000000000 40.078 > 31 32 Ca 0.50000000000000 0.00000000000000 0.25000000000000 40.078 > 31 33 Ca 0.83333333333333 0.00000000000000 0.25000000000000 40.078 > 31 34 Ca 0.16666666666667 0.00000000000000 0.75000000000000 40.078 > 31 35 Ca 0.50000000000000 0.00000000000000 0.75000000000000 40.078 > 31 36 Ca 0.83333333333333 0.00000000000000 0.75000000000000 40.078 > 31 37 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 25 38 Ca 0.33333333333333 0.50000000000000 0.00000000000000 40.078 > 25 39 Ca 0.66666666666667 0.50000000000000 0.00000000000000 40.078 > 25 40 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 25 41 Ca 0.33333333333333 0.50000000000000 0.50000000000000 40.078 > 25 42 Ca 0.66666666666667 0.50000000000000 0.50000000000000 40.078 > 25 43 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 31 44 Ca 0.33333333333333 0.50000000000000 0.25000000000000 40.078 > 31 45 Ca 0.66666666666667 0.50000000000000 0.25000000000000 40.078 > 31 46 Ca 0.00000000000000 0.50000000000000 0.75000000000000 40.078 > 31 47 Ca 0.33333333333333 0.50000000000000 0.75000000000000 40.078 > 31 48 Ca 0.66666666666667 0.50000000000000 0.75000000000000 40.078 > 31 49 Br 0.16666666666667 0.36256106313630 0.22598927345810 79.904 > 49 50 Br 0.50000000000000 0.36256106313630 0.22598927345810 79.904 > 49 51 Br 0.83333333333333 0.36256106313630 0.22598927345810 79.904 > 49 52 Br 0.16666666666667 0.36256106313630 0.72598927345810 79.904 > 49 53 Br 0.50000000000000 0.36256106313630 0.72598927345810 79.904 > 49 54 Br 0.83333333333333 0.36256106313630 0.72598927345810 79.904 > 49 55 Br 0.00000000000000 0.13743893686370 0.27401072654190 79.904 > 55 56 Br 0.33333333333333 0.13743893686370 0.27401072654190 79.904 > 55 57 Br 0.66666666666667 0.13743893686370 0.27401072654190 79.904 > 55 58 Br 0.00000000000000 0.13743893686370 0.77401072654190 79.904 > 55 59 Br 0.33333333333333 0.13743893686370 0.77401072654190 79.904 > 55 60 Br 0.66666666666667 0.13743893686370 0.77401072654190 79.904 > 55 61 Br 0.00000000000000 0.13743893686370 0.47598927345810 79.904 > 61 62 Br 0.33333333333333 0.13743893686370 0.47598927345810 79.904 > 61 63 Br 0.66666666666667 0.13743893686370 0.47598927345810 79.904 > 61 64 Br 0.00000000000000 0.13743893686370 0.97598927345810 79.904 > 61 65 Br 0.33333333333333 0.13743893686370 0.97598927345810 79.904 > 61 66 Br 0.66666666666667 0.13743893686370 0.97598927345810 79.904 > 61 67 Br 0.16666666666667 0.36256106313630 0.02401072654190 79.904 > 67 68 Br 0.50000000000000 0.36256106313630 0.02401072654190 79.904 > 67 69 Br 0.83333333333333 0.36256106313630 0.02401072654190 79.904 > 67 70 Br 0.16666666666667 0.36256106313630 0.52401072654190 79.904 > 67 71 Br 0.50000000000000 0.36256106313630 0.52401072654190 79.904 > 67 72 Br 0.83333333333333 0.36256106313630 0.52401072654190 79.904 > 67 73 Br 0.00000000000000 0.42974086034885 0.37500000000000 79.904 > 73 74 Br 0.33333333333333 0.42974086034885 0.37500000000000 79.904 > 73 75 Br 0.66666666666667 0.42974086034885 0.37500000000000 79.904 > 73 76 Br 0.00000000000000 0.42974086034885 0.87500000000000 79.904 > 73 77 Br 0.33333333333333 0.42974086034885 0.87500000000000 79.904 > 73 78 Br 0.66666666666667 0.42974086034885 0.87500000000000 79.904 > 73 79 Br 0.16666666666667 0.07025913965115 0.12500000000000 79.904 > 79 80 Br 0.50000000000000 0.07025913965115 0.12500000000000 79.904 > 79 81 Br 0.83333333333333 0.07025913965115 0.12500000000000 79.904 > 79 82 Br 0.16666666666667 0.07025913965115 0.62500000000000 79.904 > 79 83 Br 0.50000000000000 0.07025913965115 0.62500000000000 79.904 > 79 84 Br 0.83333333333333 0.07025913965115 0.62500000000000 79.904 > 79 85 Br 0.00000000000000 0.86256106313630 0.22598927345810 79.904 > 49 86 Br 0.33333333333333 0.86256106313630 0.22598927345810 79.904 > 49 87 Br 0.66666666666667 0.86256106313630 0.22598927345810 79.904 > 49 88 Br 0.00000000000000 0.86256106313630 0.72598927345810 79.904 > 49 89 Br 0.33333333333333 0.86256106313630 0.72598927345810 79.904 > 49 90 Br 0.66666666666667 0.86256106313630 0.72598927345810 79.904 > 49 91 Br 0.16666666666667 0.63743893686370 0.27401072654190 79.904 > 55 92 Br 0.50000000000000 0.63743893686370 0.27401072654190 79.904 > 55 93 Br 0.83333333333333 0.63743893686370 0.27401072654190 79.904 > 55 94 Br 0.16666666666667 0.63743893686370 0.77401072654190 79.904 > 55 95 Br 0.50000000000000 0.63743893686370 0.77401072654190 79.904 > 55 96 Br 0.83333333333333 0.63743893686370 0.77401072654190 79.904 > 55 97 Br 0.16666666666667 0.63743893686370 0.47598927345810 79.904 > 61 98 Br 0.50000000000000 0.63743893686370 0.47598927345810 79.904 > 61 99 Br 0.83333333333333 0.63743893686370 0.47598927345810 79.904 > 61 100 Br 0.16666666666667 0.63743893686370 0.97598927345810 79.904 > 61 101 Br 0.50000000000000 0.63743893686370 0.97598927345810 79.904 > 61 102 Br 0.83333333333333 0.63743893686370 0.97598927345810 79.904 > 61 103 Br 0.00000000000000 0.86256106313630 0.02401072654190 79.904 > 67 104 Br 0.33333333333333 0.86256106313630 0.02401072654190 79.904 > 67 105 Br 0.66666666666667 0.86256106313630 0.02401072654190 79.904 > 67 106 Br 0.00000000000000 0.86256106313630 0.52401072654190 79.904 > 67 107 Br 0.33333333333333 0.86256106313630 0.52401072654190 79.904 > 67 108 Br 0.66666666666667 0.86256106313630 0.52401072654190 79.904 > 67 109 Br 0.16666666666667 0.92974086034885 0.37500000000000 79.904 > 73 110 Br 0.50000000000000 0.92974086034885 0.37500000000000 79.904 > 73 111 Br 0.83333333333333 0.92974086034885 0.37500000000000 79.904 > 73 112 Br 0.16666666666667 0.92974086034885 0.87500000000000 79.904 > 73 113 Br 0.50000000000000 0.92974086034885 0.87500000000000 79.904 > 73 114 Br 0.83333333333333 0.92974086034885 0.87500000000000 79.904 > 73 115 Br 0.00000000000000 0.57025913965115 0.12500000000000 79.904 > 79 116 Br 0.33333333333333 0.57025913965115 0.12500000000000 79.904 > 79 117 Br 0.66666666666667 0.57025913965115 0.12500000000000 79.904 > 79 118 Br 0.00000000000000 0.57025913965115 0.62500000000000 79.904 > 79 119 Br 0.33333333333333 0.57025913965115 0.62500000000000 79.904 > 79 120 Br 0.66666666666667 0.57025913965115 0.62500000000000 79.904 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.4922521 0.0000000 0.0000000 0.0000000 4.4196401 0.0000000 0.0000000 0.0000000 4.4670955 -------------------------- Born effective charges -------------------------- 1 In 2.0951623 0.0000000 0.0000000 0.0000000 1.9190004 0.0000000 0.0000000 0.0000000 2.1132892 2 In 2.0951623 0.0000000 0.0000000 0.0000000 1.9190004 0.0000000 0.0000000 0.0000000 2.1132892 3 Ca 2.5287336 0.0000000 0.0000000 0.0000000 2.6158059 0.4947259 0.0000000 0.1216420 2.2984676 4 Ca 2.5287336 0.0000000 0.0000000 0.0000000 2.6158059 -0.4947259 0.0000000 -0.1216420 2.2984676 5 Br -1.6864421 0.0000000 0.0000000 0.0000000 -1.4796529 -0.2621536 0.0000000 -0.2937219 -1.3639124 6 Br -1.6864421 0.0000000 0.0000000 0.0000000 -1.4796529 -0.2621536 0.0000000 -0.2937219 -1.3639124 7 Br -1.6864421 0.0000000 0.0000000 0.0000000 -1.4796529 0.2621536 0.0000000 0.2937219 -1.3639124 8 Br -1.6864421 0.0000000 0.0000000 0.0000000 -1.4796529 0.2621536 0.0000000 0.2937219 -1.3639124 9 Br -1.2510116 0.0000000 0.0000000 0.0000000 -1.5755006 0.0000000 0.0000000 0.0000000 -1.6839320 10 Br -1.2510116 0.0000000 0.0000000 0.0000000 -1.5755006 0.0000000 0.0000000 0.0000000 -1.6839320 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) 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 ... [ 12 12 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.61, Number of G-points: 299, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/129) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 129 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 0.781 ( 0.000 0.000 0.000) 0.000 0.912 ( 0.000 0.000 0.000) 0.000 1.174 ( 0.000 0.000 0.000) 0.000 1.240 ( 0.000 0.000 0.000) 0.000 1.301 ( 0.000 0.000 0.000) 0.000 1.330 ( 0.000 0.000 0.000) 0.000 1.463 ( 0.000 0.000 0.000) 0.000 1.666 ( 0.000 0.000 0.000) 0.000 1.789 ( 0.000 0.000 0.000) 0.000 1.936 ( 0.000 0.000 0.000) 0.000 1.953 ( 0.000 0.000 0.000) 0.000 1.975 ( 0.000 0.000 0.000) 0.000 2.148 ( 0.000 0.000 0.000) 0.000 2.260 ( 0.000 0.000 0.000) 0.000 2.579 ( 0.000 0.000 0.000) 0.000 2.617 ( 0.000 0.000 0.000) 0.000 2.933 ( 0.000 0.000 0.000) 0.000 2.995 ( 0.000 0.000 0.000) 0.000 3.355 ( 0.000 0.000 0.000) 0.000 3.714 ( 0.000 0.000 0.000) 0.000 4.411 ( 0.000 0.000 0.000) 0.000 5.206 ( 0.000 0.000 0.000) 0.000 5.218 ( 0.000 0.000 0.000) 0.000 5.907 ( 0.000 0.000 0.000) 0.000 6.132 ( 0.000 0.000 0.000) 0.000 6.148 ( 0.000 0.000 0.000) 0.000 6.402 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/129) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.265 ( 11.841 -3.458 0.000) 12.336 0.292 ( 17.639 9.648 0.000) 20.105 0.587 ( 23.050 -12.012 0.000) 25.992 0.807 ( 2.231 -0.498 0.000) 2.286 0.958 ( 3.943 -0.457 0.000) 3.969 1.229 ( 1.996 -0.285 0.000) 2.016 1.265 ( -2.039 1.724 0.000) 2.670 1.359 ( 4.184 2.758 0.000) 5.011 1.518 ( 9.918 6.383 0.000) 11.794 1.525 ( 6.577 -3.205 0.000) 7.316 1.613 ( -4.403 -0.411 0.000) 4.422 1.800 ( 1.162 1.175 0.000) 1.653 1.908 ( -0.934 3.433 0.000) 3.558 1.952 ( -0.035 -2.473 0.000) 2.474 2.197 ( 3.501 1.372 0.000) 3.760 2.248 ( -1.650 -1.695 0.000) 2.366 2.328 ( 5.290 17.298 0.000) 18.089 2.589 ( 0.169 -2.367 0.000) 2.373 2.685 ( -9.034 -21.620 0.000) 23.431 2.968 ( 2.932 -1.279 0.000) 3.199 2.983 ( -1.049 0.690 0.000) 1.256 3.325 ( -2.461 0.447 0.000) 2.501 3.689 ( -2.353 0.013 0.000) 2.353 4.374 ( -2.874 0.412 0.000) 2.903 5.366 ( 13.343 0.315 0.000) 13.346 5.864 ( -4.783 -1.195 0.000) 4.930 5.970 ( 2.865 24.170 0.000) 24.339 6.128 ( -1.853 -0.248 0.000) 1.869 6.294 ( -0.492 12.100 0.000) 12.110 6.692 ( -12.156 -29.875 0.000) 32.254 ======================= Grid point 2 (3/129) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 9.170 -2.773 0.000) 9.580 0.579 ( 16.206 7.995 0.000) 18.071 0.873 ( 4.405 -0.481 0.000) 4.431 0.995 ( 10.947 -2.586 0.000) 11.249 1.052 ( 4.599 -4.360 0.000) 6.337 1.190 ( -3.931 2.079 0.000) 4.447 1.213 ( -1.970 1.093 0.000) 2.253 1.461 ( 6.195 1.140 0.000) 6.299 1.536 ( -0.341 0.576 0.000) 0.669 1.684 ( 3.232 -0.261 0.000) 3.243 1.697 ( 5.807 0.944 0.000) 5.883 1.890 ( 11.073 4.354 0.000) 11.898 1.954 ( 10.714 2.883 0.000) 11.095 1.975 ( 1.074 -1.457 0.000) 1.810 2.226 ( -1.401 -3.354 0.000) 3.635 2.233 ( 1.645 0.880 0.000) 1.865 2.337 ( 2.364 5.848 0.000) 6.308 2.598 ( -2.542 -3.106 0.000) 4.014 2.629 ( -3.247 -5.694 0.000) 6.555 2.945 ( -2.289 0.482 0.000) 2.340 3.050 ( 2.928 -4.456 0.000) 5.332 3.271 ( -2.614 -0.217 0.000) 2.623 3.628 ( -3.608 -0.273 0.000) 3.618 4.315 ( -2.580 0.420 0.000) 2.613 5.659 ( 11.391 2.651 0.000) 11.695 5.744 ( -4.271 -3.122 0.000) 5.290 5.813 ( -10.580 2.306 0.000) 10.828 6.090 ( -1.878 -0.298 0.000) 1.901 6.212 ( -0.672 9.776 0.000) 9.799 6.611 ( -6.696 -6.634 0.000) 9.426 ======================= Grid point 3 (4/129) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( 3.973 -1.467 0.000) 4.235 0.820 ( 11.639 5.933 0.000) 13.064 0.987 ( 5.226 1.670 0.000) 5.487 1.058 ( -0.579 -0.004 0.000) 0.579 1.111 ( -0.978 -1.355 0.000) 1.671 1.125 ( -1.493 -0.979 0.000) 1.785 1.246 ( 5.234 -1.649 0.000) 5.488 1.555 ( 3.388 2.301 0.000) 4.095 1.585 ( 4.214 -0.491 0.000) 4.242 1.680 ( -0.684 1.851 0.000) 1.973 1.768 ( 2.195 0.128 0.000) 2.199 1.945 ( -1.088 3.844 0.000) 3.995 2.079 ( 5.589 6.602 0.000) 8.650 2.139 ( 3.641 2.049 0.000) 4.177 2.319 ( 11.116 -2.512 0.000) 11.397 2.327 ( 1.397 0.746 0.000) 1.584 2.384 ( 10.387 -5.936 0.000) 11.964 2.532 ( -3.294 -0.758 0.000) 3.380 2.631 ( 0.054 -0.529 0.000) 0.531 2.898 ( -2.276 -1.705 0.000) 2.844 3.110 ( -0.878 -6.223 0.000) 6.285 3.226 ( -2.367 -1.195 0.000) 2.652 3.561 ( -3.034 -0.550 0.000) 3.083 4.271 ( -1.607 0.105 0.000) 1.610 5.513 ( -11.629 -1.033 0.000) 11.675 5.551 ( -14.394 -1.267 0.000) 14.450 5.984 ( 13.719 1.758 0.000) 13.831 6.063 ( -0.770 -0.588 0.000) 0.969 6.147 ( -1.703 4.450 0.000) 4.765 6.519 ( -3.419 2.947 0.000) 4.514 ======================= Grid point 4 (5/129) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( 1.956 -0.675 0.000) 2.069 0.928 ( 2.137 6.010 0.000) 6.379 0.965 ( -2.956 1.497 0.000) 3.313 1.038 ( -1.321 -2.595 0.000) 2.912 1.112 ( 0.211 -0.391 0.000) 0.444 1.249 ( 9.212 -3.022 0.000) 9.695 1.357 ( 4.400 -2.099 0.000) 4.875 1.562 ( -0.148 3.447 0.000) 3.450 1.657 ( 1.971 1.776 0.000) 2.653 1.663 ( -0.404 1.019 0.000) 1.097 1.753 ( -2.066 3.306 0.000) 3.898 1.903 ( 0.393 4.248 0.000) 4.266 2.136 ( -2.325 0.800 0.000) 2.459 2.142 ( 5.130 3.318 0.000) 6.109 2.328 ( 0.129 -2.297 0.000) 2.300 2.497 ( -0.741 -0.771 0.000) 1.069 2.551 ( 10.707 3.362 0.000) 11.222 2.602 ( 0.496 -2.332 0.000) 2.385 2.675 ( 8.655 -0.852 0.000) 8.697 2.902 ( 0.726 -5.027 0.000) 5.079 3.069 ( -6.801 -5.366 0.000) 8.663 3.191 ( -2.033 -2.197 0.000) 2.993 3.534 ( 0.226 -1.199 0.000) 1.220 4.250 ( -0.607 -0.304 0.000) 0.679 5.291 ( -10.543 -0.508 0.000) 10.555 5.293 ( -11.546 -0.767 0.000) 11.572 6.046 ( -0.441 -0.594 0.000) 0.740 6.086 ( -2.572 1.410 0.000) 2.933 6.217 ( 9.869 1.850 0.000) 10.041 6.448 ( -1.112 5.488 0.000) 5.600 ======================= Grid point 5 (6/129) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 2.789 -0.217 0.000) 2.798 0.897 ( -3.533 -0.429 0.000) 3.559 0.900 ( 0.374 5.758 0.000) 5.771 0.998 ( -4.699 -3.308 0.000) 5.747 1.129 ( 1.203 1.448 0.000) 1.882 1.425 ( 5.777 -0.999 0.000) 5.863 1.434 ( 1.666 -2.372 0.000) 2.899 1.539 ( 0.174 2.361 0.000) 2.367 1.602 ( -2.591 4.398 0.000) 5.105 1.655 ( 0.595 -0.128 0.000) 0.609 1.759 ( 2.326 -1.577 0.000) 2.810 1.886 ( -0.716 2.785 0.000) 2.875 2.045 ( -5.384 1.411 0.000) 5.566 2.248 ( 7.861 5.719 0.000) 9.721 2.364 ( 0.355 -5.265 0.000) 5.277 2.501 ( 0.317 -1.686 0.000) 1.715 2.581 ( -1.562 0.097 0.000) 1.565 2.713 ( 8.077 3.269 0.000) 8.714 2.804 ( 3.034 -0.147 0.000) 3.037 2.927 ( -8.782 -2.623 0.000) 9.165 2.935 ( -1.451 -3.437 0.000) 3.731 3.185 ( 0.043 -2.617 0.000) 2.618 3.579 ( 2.674 -1.656 0.000) 3.145 4.248 ( 0.013 -0.398 0.000) 0.398 5.119 ( -5.936 0.042 0.000) 5.936 5.121 ( -6.215 -0.008 0.000) 6.215 6.035 ( -1.808 0.526 0.000) 1.884 6.045 ( -0.121 -0.489 0.000) 0.504 6.356 ( 5.030 1.194 0.000) 5.170 6.408 ( -0.187 3.515 0.000) 3.520 ======================= Grid point 6 (7/129) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( -0.000 -0.000 0.000) 0.000 0.842 ( 0.000 -0.000 0.000) 0.000 0.895 ( -0.000 -0.000 0.000) 0.000 0.939 ( 0.000 0.000 0.000) 0.000 1.135 ( 0.000 -0.000 0.000) 0.000 1.455 ( 0.000 -0.000 0.000) 0.000 1.471 ( 0.000 -0.000 0.000) 0.000 1.540 ( 0.000 -0.000 0.000) 0.000 1.563 ( 0.000 -0.000 0.000) 0.000 1.683 ( 0.000 -0.000 0.000) 0.000 1.820 ( 0.000 -0.000 0.000) 0.000 1.840 ( -0.000 -0.000 0.000) 0.000 1.966 ( 0.000 -0.000 0.000) 0.000 2.349 ( -0.000 -0.000 0.000) 0.000 2.359 ( 0.000 0.000 0.000) 0.000 2.527 ( 0.000 -0.000 0.000) 0.000 2.555 ( -0.000 0.000 0.000) 0.000 2.810 ( 0.000 -0.000 0.000) 0.000 2.825 ( -0.000 0.000 0.000) 0.000 2.827 ( 0.000 -0.000 0.000) 0.000 2.902 ( 0.000 -0.000 0.000) 0.000 3.200 ( 0.000 -0.000 0.000) 0.000 3.618 ( 0.000 -0.000 0.000) 0.000 4.250 ( 0.000 -0.000 0.000) 0.000 5.058 ( 0.000 -0.000 0.000) 0.000 5.060 ( 0.000 -0.000 0.000) 0.000 6.015 ( 0.000 -0.000 0.000) 0.000 6.045 ( 0.000 -0.000 0.000) 0.000 6.396 ( 0.000 -0.000 0.000) 0.000 6.403 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 14 (8/129) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 9.893 0.000 0.000) 9.893 0.635 ( 14.264 0.000 0.000) 14.264 0.870 ( 4.498 0.000 0.000) 4.498 0.965 ( 16.405 0.000 0.000) 16.405 1.030 ( 2.596 0.000 0.000) 2.596 1.202 ( -4.172 -0.000 0.000) 4.172 1.221 ( -2.764 -0.000 0.000) 2.764 1.472 ( 6.063 0.000 0.000) 6.063 1.540 ( -1.129 -0.000 0.000) 1.129 1.679 ( 5.017 0.000 0.000) 5.017 1.704 ( 5.156 0.000 0.000) 5.156 1.934 ( 12.993 0.000 0.000) 12.993 1.950 ( 0.921 0.000 0.000) 0.921 1.975 ( 10.053 0.000 0.000) 10.053 2.203 ( -2.040 -0.000 0.000) 2.040 2.239 ( -0.323 -0.000 0.000) 0.323 2.384 ( -1.658 -0.000 0.000) 1.658 2.559 ( -1.137 -0.000 0.000) 1.137 2.602 ( 1.172 0.000 0.000) 1.172 2.949 ( -2.637 -0.000 0.000) 2.637 3.020 ( 2.376 0.000 0.000) 2.376 3.269 ( -2.903 -0.000 0.000) 2.903 3.626 ( -3.687 -0.000 0.000) 3.687 4.318 ( -2.689 -0.000 0.000) 2.689 5.684 ( 16.933 0.000 0.000) 16.933 5.716 ( -9.441 -0.000 0.000) 9.441 5.827 ( -13.650 -0.000 0.000) 13.650 6.088 ( -1.884 -0.000 0.000) 1.884 6.287 ( -4.693 -0.000 0.000) 4.693 6.556 ( -0.240 -0.000 0.000) 0.240 ======================= Grid point 15 (9/129) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( 4.643 -0.566 0.000) 4.677 0.867 ( 9.288 1.771 0.000) 9.456 1.001 ( 8.405 0.552 0.000) 8.423 1.049 ( -0.241 -0.598 0.000) 0.645 1.100 ( -5.055 -0.476 0.000) 5.077 1.128 ( -2.021 0.500 0.000) 2.082 1.231 ( 6.216 -0.761 0.000) 6.262 1.578 ( 4.244 1.260 0.000) 4.428 1.581 ( 4.538 -0.150 0.000) 4.541 1.692 ( -1.422 0.323 0.000) 1.458 1.769 ( 2.544 0.119 0.000) 2.546 1.972 ( 0.981 0.961 0.000) 1.373 2.166 ( 0.285 1.895 0.000) 1.917 2.174 ( 3.525 8.246 0.000) 8.968 2.287 ( 16.027 -2.126 0.000) 16.168 2.290 ( 12.201 -7.628 0.000) 14.389 2.339 ( -2.416 0.127 0.000) 2.419 2.531 ( -2.129 0.180 0.000) 2.136 2.628 ( 1.199 -0.103 0.000) 1.203 2.884 ( -3.525 -0.530 0.000) 3.565 3.052 ( -0.447 -2.761 0.000) 2.797 3.216 ( -2.661 -0.485 0.000) 2.705 3.556 ( -3.109 -0.224 0.000) 3.117 4.272 ( -1.793 0.045 0.000) 1.793 5.504 ( -11.461 -0.354 0.000) 11.467 5.541 ( -14.447 -0.429 0.000) 14.453 5.999 ( 14.270 0.713 0.000) 14.287 6.057 ( -1.144 -0.309 0.000) 1.185 6.187 ( -4.273 1.795 0.000) 4.634 6.542 ( -1.213 0.943 0.000) 1.536 ======================= Grid point 16 (10/129) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( 2.255 -0.398 0.000) 2.290 0.965 ( 1.035 -0.581 0.000) 1.187 0.981 ( -4.546 1.041 0.000) 4.664 1.030 ( -1.918 2.648 0.000) 3.270 1.103 ( 1.439 -1.340 0.000) 1.966 1.219 ( 10.383 -1.859 0.000) 10.548 1.334 ( 3.384 -1.613 0.000) 3.748 1.603 ( -0.211 3.193 0.000) 3.200 1.664 ( -1.259 -0.791 0.000) 1.486 1.670 ( 3.441 0.335 0.000) 3.457 1.795 ( -0.153 3.096 0.000) 3.099 1.950 ( -1.846 3.250 0.000) 3.738 2.147 ( -1.941 0.888 0.000) 2.134 2.194 ( 5.091 4.810 0.000) 7.004 2.300 ( -1.623 -2.381 0.000) 2.881 2.484 ( -1.722 -1.072 0.000) 2.028 2.559 ( 5.181 -4.044 0.000) 6.572 2.587 ( 12.658 2.327 0.000) 12.871 2.672 ( 5.697 0.102 0.000) 5.698 2.849 ( -0.315 -3.563 0.000) 3.577 3.019 ( -4.673 -2.740 0.000) 5.417 3.169 ( -2.414 -1.322 0.000) 2.752 3.522 ( -0.240 -0.755 0.000) 0.792 4.248 ( -0.735 -0.159 0.000) 0.752 5.285 ( -11.021 -0.417 0.000) 11.029 5.286 ( -10.183 -0.280 0.000) 10.187 6.041 ( -0.483 -0.336 0.000) 0.589 6.102 ( -3.416 0.979 0.000) 3.554 6.235 ( 9.646 1.042 0.000) 9.702 6.500 ( -1.703 2.992 0.000) 3.443 ======================= Grid point 17 (11/129) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( 3.136 -0.126 0.000) 3.139 0.893 ( -4.036 -0.257 0.000) 4.044 0.953 ( -1.602 -0.667 0.000) 1.735 0.972 ( -2.199 2.726 0.000) 3.502 1.145 ( 1.604 1.174 0.000) 1.988 1.398 ( 1.903 -2.962 0.000) 3.520 1.413 ( 7.012 -0.793 0.000) 7.057 1.568 ( -0.872 2.429 0.000) 2.581 1.648 ( -0.280 -1.010 0.000) 1.048 1.681 ( -2.651 7.271 0.000) 7.739 1.737 ( -0.089 -1.246 0.000) 1.249 1.902 ( -2.208 -0.328 0.000) 2.233 2.061 ( -5.660 1.149 0.000) 5.775 2.285 ( -0.171 -4.812 0.000) 4.815 2.330 ( 7.405 4.542 0.000) 8.687 2.477 ( 0.706 -1.801 0.000) 1.934 2.579 ( -1.338 -0.529 0.000) 1.439 2.755 ( 7.137 3.560 0.000) 7.976 2.798 ( 3.708 -0.725 0.000) 3.778 2.895 ( 0.541 -3.214 0.000) 3.259 2.912 ( -6.067 -0.050 0.000) 6.067 3.154 ( 0.372 -2.341 0.000) 2.370 3.558 ( 2.676 -1.702 0.000) 3.171 4.244 ( 0.109 -0.288 0.000) 0.308 5.119 ( -5.728 0.003 0.000) 5.728 5.121 ( -6.084 -0.009 0.000) 6.084 6.039 ( 0.085 -0.351 0.000) 0.361 6.041 ( -2.133 0.469 0.000) 2.184 6.369 ( 4.439 0.861 0.000) 4.521 6.445 ( -1.958 2.503 0.000) 3.178 ======================= Grid point 18 (12/129) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( -0.523 0.441 0.000) 0.684 0.840 ( 1.254 -0.389 0.000) 1.313 0.882 ( -4.731 -1.336 0.000) 4.916 0.966 ( 3.065 3.464 0.000) 4.626 1.142 ( -0.954 1.026 0.000) 1.401 1.442 ( 0.882 -1.672 0.000) 1.890 1.471 ( -0.229 -0.094 0.000) 0.247 1.540 ( -1.544 0.035 0.000) 1.544 1.594 ( -0.714 4.508 0.000) 4.565 1.683 ( 1.217 -0.039 0.000) 1.218 1.785 ( 2.063 -4.196 0.000) 4.675 1.844 ( -4.015 -0.708 0.000) 4.077 1.964 ( -1.529 -0.259 0.000) 1.551 2.262 ( -5.024 -7.037 0.000) 8.646 2.428 ( 3.619 3.930 0.000) 5.343 2.531 ( 1.234 0.785 0.000) 1.462 2.557 ( 0.650 0.627 0.000) 0.903 2.804 ( -3.666 -0.861 0.000) 3.766 2.827 ( -0.319 -0.114 0.000) 0.338 2.843 ( 2.151 2.559 0.000) 3.343 2.915 ( 3.771 1.783 0.000) 4.171 3.196 ( 1.805 -0.639 0.000) 1.915 3.611 ( 0.933 -1.058 0.000) 1.411 4.250 ( 0.294 -0.031 0.000) 0.295 5.058 ( -0.075 0.000 0.000) 0.075 5.060 ( -0.171 0.006 0.000) 0.172 6.015 ( -0.307 0.027 0.000) 0.308 6.045 ( 0.331 0.008 0.000) 0.331 6.396 ( -2.132 0.022 0.000) 2.132 6.403 ( -0.745 -0.005 0.000) 0.745 ======================= Grid point 19 (13/129) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( -2.480 0.287 0.000) 2.496 0.832 ( -1.897 -5.190 0.000) 5.526 0.903 ( 3.078 0.485 0.000) 3.116 1.035 ( 5.139 2.602 0.000) 5.760 1.108 ( -2.534 -1.973 0.000) 3.212 1.436 ( -4.135 0.883 0.000) 4.228 1.446 ( -1.259 -0.011 0.000) 1.259 1.512 ( -1.162 -1.989 0.000) 2.303 1.591 ( 2.088 2.349 0.000) 3.143 1.652 ( -2.249 -0.594 0.000) 2.326 1.765 ( -3.888 -0.872 0.000) 3.984 1.842 ( 0.679 -3.981 0.000) 4.039 2.029 ( 5.568 -1.133 0.000) 5.682 2.190 ( -5.056 -3.870 0.000) 6.367 2.416 ( -2.256 3.223 0.000) 3.934 2.512 ( -0.998 0.082 0.000) 1.001 2.579 ( 1.330 -0.078 0.000) 1.332 2.678 ( -8.753 -2.587 0.000) 9.127 2.802 ( -2.676 -0.463 0.000) 2.716 2.976 ( 11.164 5.274 0.000) 12.347 2.976 ( 2.629 3.271 0.000) 4.196 3.214 ( 0.705 2.116 0.000) 2.230 3.595 ( -2.229 0.879 0.000) 2.396 4.253 ( 0.133 0.403 0.000) 0.424 5.118 ( 6.160 -0.090 0.000) 6.161 5.121 ( 6.368 0.002 0.000) 6.368 6.030 ( 1.594 -0.369 0.000) 1.636 6.051 ( 0.365 0.504 0.000) 0.622 6.342 ( -5.733 -1.216 0.000) 5.860 6.364 ( -2.059 -3.651 0.000) 4.192 ======================= Grid point 20 (14/129) ======================= q-point: (-0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( -1.567 0.780 0.000) 1.751 0.840 ( -3.191 -8.302 0.000) 8.894 0.946 ( 1.117 -1.556 0.000) 1.916 1.050 ( -2.776 -1.190 0.000) 3.020 1.124 ( 3.439 1.598 0.000) 3.792 1.289 ( -8.063 3.513 0.000) 8.795 1.380 ( -4.689 1.663 0.000) 4.975 1.522 ( 0.060 -3.080 0.000) 3.081 1.641 ( 1.819 -0.204 0.000) 1.830 1.641 ( -0.374 -2.444 0.000) 2.473 1.718 ( -0.570 -2.619 0.000) 2.680 1.855 ( -1.399 -3.418 0.000) 3.694 2.116 ( -4.083 -1.215 0.000) 4.260 2.131 ( 3.268 0.036 0.000) 3.268 2.352 ( -2.016 1.529 0.000) 2.530 2.501 ( 0.356 -0.079 0.000) 0.364 2.508 ( -9.988 -3.726 0.000) 10.660 2.612 ( 1.616 -0.200 0.000) 1.628 2.692 ( -8.720 1.657 0.000) 8.876 2.964 ( -0.886 4.936 0.000) 5.015 3.143 ( 7.918 6.464 0.000) 10.221 3.220 ( 1.506 2.385 0.000) 2.820 3.549 ( -0.711 1.274 0.000) 1.459 4.255 ( 0.441 0.397 0.000) 0.593 5.298 ( 11.083 0.629 0.000) 11.100 5.303 ( 12.402 0.979 0.000) 12.441 6.054 ( 0.386 0.715 0.000) 0.813 6.071 ( 1.635 -1.003 0.000) 1.918 6.192 ( -10.217 -2.224 0.000) 10.456 6.371 ( 0.071 -7.030 0.000) 7.030 ======================= Grid point 21 (15/129) ======================= q-point: (-0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( -2.948 1.863 0.000) 3.487 0.732 ( -12.685 -8.163 0.000) 15.085 0.959 ( -2.445 -3.061 0.000) 3.918 1.037 ( -0.336 -3.007 0.000) 3.025 1.133 ( -3.586 2.400 0.000) 4.315 1.158 ( 1.491 3.439 0.000) 3.749 1.267 ( -4.892 1.717 0.000) 5.185 1.529 ( -1.633 -1.831 0.000) 2.454 1.595 ( -3.884 1.182 0.000) 4.060 1.648 ( -0.444 -3.146 0.000) 3.177 1.764 ( -1.209 -0.612 0.000) 1.355 1.875 ( 2.697 -7.115 0.000) 7.609 2.030 ( -6.287 -1.785 0.000) 6.535 2.123 ( -5.302 -0.539 0.000) 5.329 2.313 ( -2.580 -1.574 0.000) 3.022 2.338 ( -6.960 0.435 0.000) 6.973 2.431 ( -12.883 1.856 0.000) 13.016 2.558 ( 4.472 3.483 0.000) 5.669 2.643 ( 2.047 1.501 0.000) 2.538 2.926 ( 0.277 2.901 0.000) 2.914 3.188 ( 0.654 6.369 0.000) 6.402 3.242 ( 1.750 1.312 0.000) 2.187 3.568 ( 2.852 0.630 0.000) 2.921 4.270 ( 1.283 -0.103 0.000) 1.287 5.529 ( 12.011 1.600 0.000) 12.118 5.571 ( 14.350 2.008 0.000) 14.489 5.958 ( -13.460 -2.356 0.000) 13.664 6.070 ( 0.723 0.565 0.000) 0.917 6.087 ( -1.927 -5.234 0.000) 5.577 6.472 ( 6.590 -4.777 0.000) 8.139 ======================= Grid point 22 (16/129) ======================= q-point: (-0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( -16.259 -6.922 0.000) 17.671 0.542 ( -7.422 4.283 0.000) 8.569 0.882 ( -3.965 0.838 0.000) 4.053 1.004 ( -5.439 -0.623 0.000) 5.475 1.118 ( -4.627 5.009 0.000) 6.819 1.150 ( 2.463 -4.473 0.000) 5.106 1.200 ( -0.538 -0.862 0.000) 1.017 1.459 ( -5.323 1.088 0.000) 5.433 1.529 ( -1.499 -0.418 0.000) 1.556 1.669 ( -0.358 -3.162 0.000) 3.182 1.690 ( -6.228 0.088 0.000) 6.229 1.841 ( -11.965 -3.651 0.000) 12.510 1.925 ( -12.174 -1.520 0.000) 12.268 1.978 ( 2.955 -0.940 0.000) 3.101 2.220 ( -5.093 -1.041 0.000) 5.198 2.267 ( -5.359 -5.392 0.000) 7.602 2.272 ( 0.730 3.826 0.000) 3.895 2.625 ( 2.164 1.915 0.000) 2.890 2.714 ( 8.800 7.294 0.000) 11.430 2.939 ( 1.252 -0.531 0.000) 1.360 3.113 ( -3.979 5.282 0.000) 6.613 3.273 ( 1.834 0.040 0.000) 1.834 3.632 ( 3.486 0.395 0.000) 3.508 4.308 ( 2.283 -0.696 0.000) 2.387 5.630 ( -11.537 -2.120 0.000) 11.730 5.776 ( 2.974 -3.441 0.000) 4.548 5.781 ( 5.355 2.936 0.000) 6.107 6.094 ( 0.241 -9.022 0.000) 9.025 6.094 ( 1.901 0.466 0.000) 1.958 6.679 ( 13.640 4.064 0.000) 14.233 ======================= Grid point 23 (17/129) ======================= q-point: (-0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.212 ( -10.211 1.226 0.000) 10.285 0.335 ( -8.955 7.539 0.000) 11.706 0.757 ( -17.090 13.464 0.000) 21.757 0.819 ( -1.770 1.505 0.000) 2.323 0.969 ( -5.146 1.557 0.000) 5.377 1.219 ( 0.910 -3.277 0.000) 3.401 1.229 ( 1.074 -3.987 0.000) 4.129 1.329 ( -6.561 -0.434 0.000) 6.576 1.445 ( -12.638 -4.408 0.000) 13.385 1.580 ( -5.757 5.157 0.000) 7.729 1.586 ( 2.066 -4.278 0.000) 4.751 1.778 ( 1.798 -2.335 0.000) 2.946 1.836 ( -0.117 -7.715 0.000) 7.716 1.987 ( -1.002 2.327 0.000) 2.534 2.167 ( -9.124 -7.943 0.000) 12.097 2.177 ( -2.469 -2.831 0.000) 3.757 2.280 ( 1.621 3.274 0.000) 3.654 2.636 ( 1.146 4.641 0.000) 4.780 2.879 ( 11.485 8.300 0.000) 14.170 2.967 ( 0.695 -1.866 0.000) 1.991 3.012 ( -0.161 5.936 0.000) 5.938 3.314 ( 1.800 -1.282 0.000) 2.210 3.691 ( 2.530 0.474 0.000) 2.574 4.365 ( 2.643 -1.091 0.000) 2.859 5.360 ( -12.538 -0.662 0.000) 12.555 5.666 ( -21.290 -19.821 0.000) 29.088 5.890 ( 4.588 2.814 0.000) 5.382 6.134 ( 2.093 0.784 0.000) 2.235 6.212 ( 5.034 -5.063 0.000) 7.140 6.966 ( 21.650 14.507 0.000) 26.061 ======================= Grid point 24 (18/129) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.152 ( -0.000 12.356 0.000) 12.356 0.221 ( -0.000 18.003 0.000) 18.003 0.284 ( -0.000 23.102 0.000) 23.102 0.791 ( -0.000 1.592 0.000) 1.592 0.912 ( 0.000 -0.085 0.000) 0.085 1.192 ( -0.000 2.954 0.000) 2.954 1.241 ( -0.000 0.173 0.000) 0.173 1.280 ( 0.000 -3.420 0.000) 3.420 1.293 ( 0.000 -5.345 0.000) 5.345 1.496 ( -0.000 4.632 0.000) 4.632 1.693 ( 0.000 -9.829 0.000) 9.829 1.864 ( -0.000 1.136 0.000) 1.136 1.892 ( 0.000 -6.879 0.000) 6.879 1.953 ( -0.000 0.026 0.000) 0.026 1.973 ( 0.000 -0.241 0.000) 0.241 2.152 ( -0.000 0.724 0.000) 0.724 2.280 ( -0.000 2.847 0.000) 2.847 2.615 ( -0.000 5.385 0.000) 5.385 2.926 ( 0.000 -1.244 0.000) 1.244 2.985 ( 0.000 -1.627 0.000) 1.627 3.227 ( 0.000 -1.695 0.000) 1.695 3.345 ( 0.000 -1.547 0.000) 1.547 3.721 ( -0.000 1.102 0.000) 1.102 4.405 ( 0.000 -1.056 0.000) 1.056 5.207 ( -0.000 0.277 0.000) 0.277 5.220 ( -0.000 0.284 0.000) 0.284 5.920 ( -0.000 1.975 0.000) 1.975 6.152 ( -0.000 0.772 0.000) 0.772 6.293 ( 0.000 -3.206 0.000) 3.206 7.327 ( 0.000 -0.290 0.000) 0.290 ======================= Grid point 27 (19/129) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 2.369 0.000 0.000) 2.369 0.955 ( 0.159 0.000 0.000) 0.159 0.988 ( -5.274 -0.000 0.000) 5.274 1.062 ( -3.328 -0.000 0.000) 3.328 1.084 ( 3.760 0.000 0.000) 3.760 1.207 ( 10.971 0.000 0.000) 10.971 1.323 ( 2.915 0.000 0.000) 2.915 1.630 ( 0.521 0.000 0.000) 0.521 1.652 ( -2.368 -0.000 0.000) 2.368 1.671 ( 3.274 0.000 0.000) 3.274 1.815 ( 1.674 0.000 0.000) 1.674 1.972 ( -2.533 -0.000 0.000) 2.533 2.153 ( -1.899 -0.000 0.000) 1.899 2.235 ( 4.794 0.000 0.000) 4.794 2.277 ( -3.122 -0.000 0.000) 3.122 2.478 ( -2.696 -0.000 0.000) 2.696 2.529 ( 7.662 0.000 0.000) 7.662 2.602 ( 14.090 0.000 0.000) 14.090 2.673 ( 4.736 0.000 0.000) 4.736 2.825 ( -1.290 -0.000 0.000) 1.290 3.003 ( -3.572 -0.000 0.000) 3.572 3.161 ( -2.553 -0.000 0.000) 2.553 3.517 ( -0.431 -0.000 0.000) 0.431 4.247 ( -0.783 -0.000 0.000) 0.783 5.283 ( -10.846 -0.000 0.000) 10.846 5.284 ( -10.058 -0.000 0.000) 10.058 6.039 ( -0.499 -0.000 0.000) 0.499 6.108 ( -3.753 -0.000 0.000) 3.753 6.242 ( 9.570 0.000 0.000) 9.570 6.518 ( -1.893 -0.000 0.000) 1.893 ======================= Grid point 28 (20/129) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 3.371 -0.042 0.000) 3.371 0.891 ( -4.380 -0.078 0.000) 4.381 0.934 ( -2.386 -1.028 0.000) 2.598 1.010 ( -1.043 1.848 0.000) 2.122 1.157 ( 2.948 0.666 0.000) 3.022 1.371 ( 1.994 -1.359 0.000) 2.413 1.407 ( 7.676 -0.302 0.000) 7.682 1.595 ( -2.196 1.717 0.000) 2.787 1.633 ( 0.082 -1.239 0.000) 1.242 1.706 ( 0.785 -0.748 0.000) 1.084 1.792 ( -4.025 7.427 0.000) 8.447 1.875 ( -5.256 -4.169 0.000) 6.709 2.071 ( -6.020 0.432 0.000) 6.035 2.228 ( -2.635 -2.974 0.000) 3.973 2.379 ( 7.981 2.282 0.000) 8.301 2.465 ( 2.600 -0.267 0.000) 2.614 2.571 ( -0.931 -0.543 0.000) 1.078 2.790 ( 4.217 -0.453 0.000) 4.241 2.795 ( 5.614 2.605 0.000) 6.189 2.860 ( 3.035 -2.342 0.000) 3.833 2.916 ( -4.578 0.329 0.000) 4.589 3.133 ( 0.327 -0.977 0.000) 1.030 3.543 ( 2.497 -0.736 0.000) 2.603 4.241 ( 0.152 -0.104 0.000) 0.184 5.119 ( -5.603 -0.005 0.000) 5.603 5.121 ( -6.009 -0.004 0.000) 6.009 6.036 ( 0.203 -0.127 0.000) 0.240 6.046 ( -2.366 0.188 0.000) 2.373 6.376 ( 4.103 0.313 0.000) 4.115 6.466 ( -2.922 0.903 0.000) 3.059 ======================= Grid point 29 (21/129) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( -1.622 0.643 0.000) 1.744 0.834 ( 2.884 -0.591 0.000) 2.944 0.869 ( -4.653 -0.791 0.000) 4.719 1.006 ( 2.199 2.754 0.000) 3.524 1.159 ( -2.357 1.675 0.000) 2.892 1.423 ( 2.062 -1.310 0.000) 2.443 1.469 ( -0.410 -0.096 0.000) 0.421 1.541 ( -2.693 0.036 0.000) 2.693 1.656 ( -2.353 5.157 0.000) 5.668 1.682 ( 2.115 -0.040 0.000) 2.115 1.736 ( 1.181 -3.141 0.000) 3.356 1.818 ( -3.967 -3.428 0.000) 5.243 1.961 ( -2.587 -0.256 0.000) 2.600 2.194 ( -3.112 -3.977 0.000) 5.050 2.448 ( 1.593 0.122 0.000) 1.598 2.537 ( -1.423 0.095 0.000) 1.426 2.579 ( 3.714 2.426 0.000) 4.437 2.794 ( -4.988 -0.626 0.000) 5.027 2.824 ( -0.431 -0.206 0.000) 0.477 2.876 ( 4.052 2.504 0.000) 4.763 2.937 ( 5.006 1.622 0.000) 5.262 3.187 ( 3.256 -0.716 0.000) 3.333 3.597 ( 1.579 -1.125 0.000) 1.939 4.250 ( 0.508 -0.031 0.000) 0.509 5.058 ( -0.130 0.000 0.000) 0.130 5.060 ( -0.296 0.006 0.000) 0.296 6.015 ( -0.532 0.027 0.000) 0.532 6.045 ( 0.573 0.008 0.000) 0.573 6.397 ( -3.692 0.022 0.000) 3.692 6.403 ( -1.291 -0.005 0.000) 1.291 ======================= Grid point 30 (22/129) ======================= q-point: (-0.58 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( -2.283 0.265 0.000) 2.298 0.779 ( -4.815 -3.563 0.000) 5.990 0.908 ( 2.760 0.371 0.000) 2.785 1.056 ( 2.945 0.753 0.000) 3.040 1.085 ( -3.285 -1.513 0.000) 3.617 1.445 ( -2.348 0.561 0.000) 2.414 1.449 ( 0.029 0.744 0.000) 0.744 1.492 ( -2.117 -1.376 0.000) 2.525 1.638 ( 1.827 4.451 0.000) 4.811 1.643 ( -4.028 -0.724 0.000) 4.093 1.737 ( -3.449 -3.097 0.000) 4.635 1.801 ( 0.776 -2.896 0.000) 2.999 2.018 ( 6.069 -0.622 0.000) 6.101 2.154 ( -2.630 -2.123 0.000) 3.380 2.440 ( -2.716 0.892 0.000) 2.858 2.506 ( -1.527 -0.801 0.000) 1.725 2.583 ( 0.409 0.731 0.000) 0.838 2.652 ( -9.310 -1.672 0.000) 9.459 2.795 ( -2.685 -0.559 0.000) 2.742 3.012 ( 3.110 2.420 0.000) 3.941 3.042 ( 12.065 5.091 0.000) 13.096 3.235 ( 1.579 1.284 0.000) 2.035 3.600 ( -1.456 0.066 0.000) 1.457 4.257 ( 0.290 0.298 0.000) 0.416 5.117 ( 6.336 -0.099 0.000) 6.337 5.121 ( 6.503 -0.003 0.000) 6.503 6.027 ( 1.611 -0.143 0.000) 1.617 6.056 ( 0.582 0.380 0.000) 0.695 6.324 ( -4.249 -2.786 0.000) 5.081 6.328 ( -6.361 -0.906 0.000) 6.425 ======================= Grid point 31 (23/129) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( -1.183 0.704 0.000) 1.377 0.732 ( -4.852 -9.365 0.000) 10.547 0.928 ( -0.773 -1.428 0.000) 1.624 1.021 ( -3.230 -2.937 0.000) 4.366 1.135 ( 3.509 -0.033 0.000) 3.509 1.332 ( -6.924 3.593 0.000) 7.801 1.403 ( -3.784 2.277 0.000) 4.417 1.488 ( -0.232 -2.696 0.000) 2.706 1.609 ( -0.485 -2.592 0.000) 2.637 1.655 ( 2.524 2.089 0.000) 3.276 1.693 ( -2.406 -1.061 0.000) 2.630 1.819 ( -1.007 -2.759 0.000) 2.937 2.108 ( -3.178 -0.244 0.000) 3.187 2.136 ( 4.599 0.741 0.000) 4.659 2.362 ( -3.897 0.179 0.000) 3.901 2.464 ( -10.532 -3.463 0.000) 11.087 2.498 ( 0.771 -0.413 0.000) 0.875 2.608 ( 1.510 -0.205 0.000) 1.524 2.708 ( -6.399 0.833 0.000) 6.453 3.017 ( -0.579 3.849 0.000) 3.892 3.217 ( 7.610 5.518 0.000) 9.400 3.246 ( 0.953 1.932 0.000) 2.154 3.563 ( -0.960 1.054 0.000) 1.425 4.260 ( 0.282 0.384 0.000) 0.477 5.305 ( 11.689 0.587 0.000) 11.703 5.315 ( 13.463 0.960 0.000) 13.497 6.063 ( 0.361 0.674 0.000) 0.764 6.066 ( 1.170 0.205 0.000) 1.188 6.166 ( -10.651 -2.036 0.000) 10.844 6.283 ( -1.510 -7.265 0.000) 7.420 ======================= Grid point 32 (24/129) ======================= q-point: (-0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( -10.164 -6.850 0.000) 12.257 0.684 ( -1.926 1.836 0.000) 2.661 0.914 ( -2.152 -4.328 0.000) 4.834 0.999 ( -0.917 -3.002 0.000) 3.139 1.170 ( -6.022 3.796 0.000) 7.119 1.184 ( 1.090 0.237 0.000) 1.115 1.290 ( -5.530 2.131 0.000) 5.926 1.503 ( -0.173 -3.062 0.000) 3.067 1.614 ( -3.879 1.920 0.000) 4.328 1.617 ( -0.600 -1.292 0.000) 1.425 1.745 ( 1.932 -2.978 0.000) 3.549 1.801 ( -0.475 -4.227 0.000) 4.253 2.023 ( -5.433 0.227 0.000) 5.437 2.124 ( -6.995 0.530 0.000) 7.015 2.289 ( -4.281 -2.149 0.000) 4.790 2.329 ( -3.179 -1.785 0.000) 3.646 2.441 ( -11.570 0.196 0.000) 11.572 2.601 ( 3.167 3.181 0.000) 4.489 2.668 ( 4.505 2.632 0.000) 5.218 2.965 ( -1.561 3.492 0.000) 3.825 3.256 ( 0.870 0.902 0.000) 1.253 3.256 ( -0.408 4.699 0.000) 4.717 3.575 ( 2.518 0.532 0.000) 2.574 4.269 ( 0.905 -0.059 0.000) 0.907 5.550 ( 12.681 1.901 0.000) 12.823 5.598 ( 14.424 2.453 0.000) 14.631 5.928 ( -13.464 -2.546 0.000) 13.702 6.027 ( -5.619 -4.467 0.000) 7.178 6.076 ( 0.738 0.452 0.000) 0.865 6.408 ( 9.891 -5.622 0.000) 11.377 ======================= Grid point 33 (25/129) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( -9.541 1.551 0.000) 9.667 0.595 ( -5.480 4.232 0.000) 6.924 0.885 ( -2.545 -0.911 0.000) 2.704 0.984 ( -3.258 -2.448 0.000) 4.075 1.097 ( -0.619 -3.189 0.000) 3.248 1.153 ( -4.134 0.944 0.000) 4.240 1.196 ( -2.796 -0.175 0.000) 2.801 1.485 ( -3.053 2.412 0.000) 3.891 1.528 ( -3.470 0.433 0.000) 3.497 1.615 ( -0.380 -4.716 0.000) 4.731 1.696 ( -4.224 0.539 0.000) 4.258 1.801 ( -11.225 -3.171 0.000) 11.664 1.915 ( -11.957 -0.507 0.000) 11.968 1.960 ( 3.854 -1.427 0.000) 4.110 2.208 ( -5.946 -3.424 0.000) 6.862 2.210 ( -8.365 -1.561 0.000) 8.509 2.313 ( 0.861 2.841 0.000) 2.969 2.648 ( 2.611 1.993 0.000) 3.285 2.797 ( 10.289 6.292 0.000) 12.060 2.935 ( -0.417 -0.006 0.000) 0.417 3.166 ( -5.471 3.349 0.000) 6.415 3.271 ( 0.801 -0.477 0.000) 0.932 3.637 ( 3.502 0.331 0.000) 3.517 4.299 ( 1.884 -0.758 0.000) 2.030 5.608 ( -12.533 -1.392 0.000) 12.610 5.736 ( -5.055 -3.057 0.000) 5.907 5.813 ( 7.466 2.340 0.000) 7.824 5.999 ( 3.167 -6.707 0.000) 7.417 6.100 ( 2.019 0.455 0.000) 2.069 6.709 ( 18.087 1.137 0.000) 18.122 ======================= Grid point 34 (26/129) ======================= q-point: (-0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.329 ( 5.555 14.923 0.000) 15.923 0.432 ( -6.321 7.988 0.000) 10.186 0.842 ( -1.089 2.107 0.000) 2.372 0.874 ( -8.761 5.077 0.000) 10.126 1.002 ( -8.652 3.604 0.000) 9.373 1.147 ( 1.231 -7.492 0.000) 7.592 1.177 ( -0.209 -4.047 0.000) 4.052 1.359 ( -6.405 4.574 0.000) 7.871 1.414 ( -12.581 -1.028 0.000) 12.623 1.536 ( -2.183 -2.790 0.000) 3.543 1.628 ( -2.324 1.011 0.000) 2.535 1.744 ( 2.528 -3.228 0.000) 4.100 1.744 ( -3.572 -5.666 0.000) 6.697 2.000 ( -1.817 -0.055 0.000) 1.818 2.089 ( -8.675 -4.788 0.000) 9.909 2.156 ( 0.645 -1.739 0.000) 1.854 2.320 ( 1.447 3.182 0.000) 3.496 2.687 ( 2.927 3.627 0.000) 4.661 2.938 ( 2.204 3.593 0.000) 4.215 2.940 ( -0.058 -2.514 0.000) 2.514 3.072 ( 3.575 3.140 0.000) 4.758 3.295 ( 0.865 -1.916 0.000) 2.102 3.701 ( 3.219 1.026 0.000) 3.379 4.350 ( 2.278 -1.415 0.000) 2.682 5.352 ( -11.440 -0.573 0.000) 11.454 5.500 ( -19.887 -8.872 0.000) 21.776 5.926 ( 4.201 2.926 0.000) 5.119 6.147 ( 2.697 1.340 0.000) 3.012 6.148 ( 5.315 -5.692 0.000) 7.787 7.075 ( 19.706 5.131 0.000) 20.363 ======================= Grid point 35 (27/129) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.295 ( -0.000 11.248 0.000) 11.248 0.430 ( -0.000 16.503 0.000) 16.503 0.550 ( -0.000 20.461 0.000) 20.461 0.817 ( -0.000 2.657 0.000) 2.657 0.911 ( 0.000 -0.150 0.000) 0.150 1.213 ( 0.000 -7.798 0.000) 7.798 1.221 ( 0.000 -6.091 0.000) 6.091 1.242 ( -0.000 5.118 0.000) 5.118 1.244 ( -0.000 0.372 0.000) 0.372 1.561 ( -0.000 5.926 0.000) 5.926 1.578 ( 0.000 -8.550 0.000) 8.550 1.786 ( 0.000 -10.026 0.000) 10.026 1.839 ( 0.000 -4.459 0.000) 4.459 1.953 ( 0.000 -0.086 0.000) 0.086 1.969 ( 0.000 -0.367 0.000) 0.367 2.169 ( -0.000 1.533 0.000) 1.533 2.318 ( -0.000 3.209 0.000) 3.209 2.693 ( -0.000 6.901 0.000) 6.901 2.904 ( 0.000 -2.214 0.000) 2.214 2.957 ( 0.000 -2.924 0.000) 2.924 3.203 ( 0.000 -1.986 0.000) 1.986 3.320 ( 0.000 -2.537 0.000) 2.537 3.738 ( -0.000 1.598 0.000) 1.598 4.388 ( 0.000 -1.706 0.000) 1.706 5.212 ( -0.000 0.476 0.000) 0.476 5.225 ( -0.000 0.488 0.000) 0.488 5.949 ( -0.000 2.597 0.000) 2.597 6.167 ( -0.000 1.716 0.000) 1.716 6.239 ( 0.000 -5.575 0.000) 5.575 7.322 ( 0.000 -0.500 0.000) 0.500 ======================= Grid point 40 (28/129) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( -3.444 -0.000 0.000) 3.444 0.829 ( 4.901 0.000 0.000) 4.901 0.864 ( -4.401 -0.000 0.000) 4.401 1.024 ( 1.889 0.000 0.000) 1.889 1.172 ( -3.317 -0.000 0.000) 3.317 1.414 ( 2.810 0.000 0.000) 2.810 1.469 ( -0.481 -0.000 0.000) 0.481 1.541 ( -3.121 -0.000 0.000) 3.121 1.682 ( 2.446 0.000 0.000) 2.446 1.688 ( -3.679 -0.000 0.000) 3.679 1.729 ( 0.530 0.000 0.000) 0.530 1.782 ( -2.998 -0.000 0.000) 2.998 1.959 ( -2.952 -0.000 0.000) 2.952 2.170 ( -2.227 -0.000 0.000) 2.227 2.447 ( 1.315 0.000 0.000) 1.315 2.537 ( -2.045 -0.000 0.000) 2.045 2.596 ( 3.736 0.000 0.000) 3.736 2.790 ( -5.272 -0.000 0.000) 5.272 2.823 ( -0.393 -0.000 0.000) 0.393 2.893 ( 4.822 0.000 0.000) 4.822 2.948 ( 5.185 0.000 0.000) 5.185 3.182 ( 3.849 0.000 0.000) 3.849 3.589 ( 1.799 0.000 0.000) 1.799 4.249 ( 0.585 0.000 0.000) 0.585 5.058 ( -0.150 -0.000 0.000) 0.150 5.060 ( -0.341 -0.000 0.000) 0.341 6.015 ( -0.614 -0.000 0.000) 0.614 6.045 ( 0.662 0.000 0.000) 0.662 6.397 ( -4.262 -0.000 0.000) 4.262 6.403 ( -1.491 -0.000 0.000) 1.491 ======================= Grid point 41 (29/129) ======================= q-point: (-0.67 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( -7.486 -1.274 0.000) 7.594 0.756 ( -2.196 0.110 0.000) 2.199 0.912 ( 2.594 0.136 0.000) 2.598 1.053 ( -5.191 -0.553 0.000) 5.220 1.078 ( 2.386 -0.012 0.000) 2.386 1.450 ( -0.900 0.195 0.000) 0.920 1.460 ( 1.178 0.737 0.000) 1.390 1.480 ( -2.977 -0.514 0.000) 3.021 1.637 ( -5.152 -0.304 0.000) 5.161 1.677 ( 1.772 1.040 0.000) 2.054 1.716 ( -2.545 0.551 0.000) 2.604 1.769 ( 1.063 -2.284 0.000) 2.519 2.014 ( 6.460 -0.183 0.000) 6.463 2.137 ( -1.404 -0.749 0.000) 1.591 2.444 ( -2.513 -0.030 0.000) 2.513 2.498 ( -1.724 -0.398 0.000) 1.769 2.592 ( -0.486 0.509 0.000) 0.704 2.638 ( -9.655 -0.581 0.000) 9.672 2.790 ( -2.803 -0.246 0.000) 2.813 3.032 ( 3.203 0.900 0.000) 3.328 3.088 ( 12.131 2.088 0.000) 12.309 3.245 ( 2.177 0.418 0.000) 2.217 3.599 ( -0.823 -0.129 0.000) 0.833 4.260 ( 0.394 0.109 0.000) 0.409 5.116 ( 6.429 -0.044 0.000) 6.429 5.121 ( 6.582 -0.002 0.000) 6.582 6.026 ( 1.753 -0.019 0.000) 1.753 6.059 ( 0.712 0.142 0.000) 0.726 6.300 ( -5.664 -1.051 0.000) 5.761 6.321 ( -6.734 -0.336 0.000) 6.742 ======================= Grid point 42 (30/129) ======================= q-point: (-0.58 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( -6.051 -7.034 0.000) 9.278 0.724 ( -0.876 0.437 0.000) 0.979 0.913 ( -2.346 -0.938 0.000) 2.527 0.990 ( -2.088 -1.900 0.000) 2.823 1.127 ( 1.711 -0.905 0.000) 1.935 1.375 ( -5.519 3.513 0.000) 6.543 1.430 ( -3.444 1.866 0.000) 3.917 1.454 ( -1.512 -2.890 0.000) 3.261 1.584 ( 0.361 -1.479 0.000) 1.523 1.675 ( -0.025 1.294 0.000) 1.294 1.698 ( -0.345 1.171 0.000) 1.221 1.788 ( -0.603 -2.136 0.000) 2.219 2.107 ( -2.592 -0.083 0.000) 2.593 2.146 ( 6.006 0.747 0.000) 6.052 2.360 ( -5.073 -0.428 0.000) 5.091 2.429 ( -11.770 -2.225 0.000) 11.978 2.492 ( 1.077 -0.469 0.000) 1.175 2.610 ( 1.725 0.345 0.000) 1.759 2.713 ( -4.869 0.106 0.000) 4.870 3.054 ( -0.217 2.099 0.000) 2.111 3.265 ( 0.515 1.059 0.000) 1.177 3.270 ( 6.740 3.116 0.000) 7.426 3.573 ( -0.927 0.600 0.000) 1.104 4.263 ( 0.171 0.239 0.000) 0.293 5.311 ( 12.182 0.360 0.000) 12.187 5.325 ( 14.410 0.617 0.000) 14.424 6.070 ( 0.449 0.445 0.000) 0.632 6.078 ( 2.152 1.757 0.000) 2.778 6.145 ( -11.118 -1.258 0.000) 11.189 6.202 ( -4.075 -5.897 0.000) 7.168 ======================= Grid point 43 (31/129) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( -3.527 -3.121 0.000) 4.709 0.705 ( -0.976 1.619 0.000) 1.890 0.860 ( -3.630 -4.255 0.000) 5.593 0.971 ( -1.118 -1.439 0.000) 1.823 1.160 ( 0.179 -3.705 0.000) 3.709 1.224 ( -6.282 5.014 0.000) 8.038 1.315 ( -6.451 1.842 0.000) 6.708 1.451 ( -1.175 -5.361 0.000) 5.488 1.620 ( 1.811 1.361 0.000) 2.266 1.638 ( -3.643 2.084 0.000) 4.197 1.707 ( 1.746 -2.374 0.000) 2.947 1.769 ( -2.169 -1.716 0.000) 2.766 2.028 ( -4.729 0.437 0.000) 4.749 2.133 ( -9.924 0.934 0.000) 9.968 2.264 ( -5.241 -1.827 0.000) 5.550 2.300 ( 0.571 -2.715 0.000) 2.774 2.440 ( -10.029 -0.159 0.000) 10.031 2.633 ( 2.559 2.159 0.000) 3.348 2.699 ( 6.124 2.148 0.000) 6.490 3.005 ( -2.631 2.920 0.000) 3.930 3.263 ( -0.061 0.341 0.000) 0.346 3.301 ( -1.700 2.665 0.000) 3.162 3.580 ( 2.077 0.347 0.000) 2.105 4.269 ( 0.574 -0.017 0.000) 0.574 5.572 ( 13.638 1.678 0.000) 13.741 5.627 ( 14.725 2.207 0.000) 14.889 5.899 ( -13.790 -2.116 0.000) 13.952 5.983 ( -9.075 -2.847 0.000) 9.512 6.081 ( 0.692 0.295 0.000) 0.752 6.343 ( 12.949 -4.750 0.000) 13.792 ======================= Grid point 44 (32/129) ======================= q-point: (-0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( -0.021 9.133 0.000) 9.133 0.641 ( -4.131 3.280 0.000) 5.275 0.847 ( -0.879 -5.223 0.000) 5.297 0.953 ( -2.287 -2.364 0.000) 3.289 1.095 ( -3.511 2.946 0.000) 4.583 1.151 ( -4.905 -1.485 0.000) 5.124 1.184 ( -4.280 -1.560 0.000) 4.555 1.470 ( -0.577 -5.626 0.000) 5.655 1.540 ( -4.914 1.524 0.000) 5.144 1.606 ( -1.889 4.011 0.000) 4.434 1.693 ( -2.523 -1.472 0.000) 2.921 1.761 ( -6.068 -3.436 0.000) 6.974 1.903 ( -11.372 -1.649 0.000) 11.491 1.954 ( 0.397 0.322 0.000) 0.511 2.165 ( -6.595 -2.907 0.000) 7.207 2.206 ( -9.930 0.055 0.000) 9.930 2.339 ( 1.767 1.394 0.000) 2.251 2.672 ( 2.563 1.834 0.000) 3.152 2.863 ( 10.907 4.578 0.000) 11.829 2.939 ( -2.389 0.721 0.000) 2.495 3.193 ( -7.133 1.331 0.000) 7.256 3.262 ( -0.178 -0.916 0.000) 0.933 3.640 ( 3.663 0.172 0.000) 3.667 4.291 ( 1.490 -0.618 0.000) 1.613 5.596 ( -13.428 -0.761 0.000) 13.449 5.706 ( -10.814 -1.947 0.000) 10.988 5.837 ( 9.304 1.594 0.000) 9.440 5.931 ( 5.754 -4.556 0.000) 7.339 6.105 ( 2.215 0.317 0.000) 2.238 6.712 ( 21.025 -0.362 0.000) 21.028 ======================= Grid point 45 (33/129) ======================= q-point: (-0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( -4.524 6.200 0.000) 7.675 0.520 ( 9.014 15.674 0.000) 18.081 0.858 ( -0.022 -0.288 0.000) 0.288 0.895 ( -4.261 -0.343 0.000) 4.275 1.022 ( -7.877 -0.817 0.000) 7.919 1.067 ( 0.031 -4.293 0.000) 4.293 1.141 ( -2.021 -2.188 0.000) 2.979 1.407 ( -10.364 -0.507 0.000) 10.376 1.421 ( -5.569 4.973 0.000) 7.466 1.543 ( -7.156 4.037 0.000) 8.216 1.571 ( -0.594 -7.880 0.000) 7.903 1.704 ( 1.983 -3.293 0.000) 3.844 1.738 ( -5.052 2.340 0.000) 5.568 1.992 ( -1.250 -1.056 0.000) 1.636 2.043 ( -7.253 -3.117 0.000) 7.894 2.126 ( 1.150 -3.367 0.000) 3.558 2.355 ( 1.282 2.597 0.000) 2.896 2.721 ( 3.763 2.043 0.000) 4.281 2.909 ( -1.200 -2.443 0.000) 2.721 2.979 ( -3.888 2.955 0.000) 4.884 3.094 ( 4.807 1.018 0.000) 4.914 3.270 ( 0.054 -2.163 0.000) 2.163 3.713 ( 3.878 1.009 0.000) 4.007 4.333 ( 1.899 -1.340 0.000) 2.324 5.347 ( -10.476 -0.320 0.000) 10.481 5.428 ( -16.632 -3.865 0.000) 17.075 5.956 ( 3.585 2.055 0.000) 4.132 6.079 ( 4.651 -5.554 0.000) 7.244 6.165 ( 3.657 1.626 0.000) 4.002 7.113 ( 17.913 1.622 0.000) 17.987 ======================= Grid point 46 (34/129) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( -0.000 9.095 0.000) 9.095 0.615 ( -0.000 13.886 0.000) 13.886 0.759 ( -0.000 12.838 0.000) 12.838 0.850 ( -0.000 2.507 0.000) 2.507 0.908 ( 0.000 -0.182 0.000) 0.182 1.114 ( 0.000 -7.992 0.000) 7.992 1.146 ( 0.000 -5.403 0.000) 5.403 1.250 ( -0.000 0.607 0.000) 0.607 1.311 ( -0.000 5.958 0.000) 5.958 1.502 ( 0.000 -3.419 0.000) 3.419 1.612 ( 0.000 -2.339 0.000) 2.339 1.680 ( 0.000 -2.659 0.000) 2.659 1.775 ( 0.000 -5.477 0.000) 5.477 1.950 ( 0.000 -0.536 0.000) 0.536 1.966 ( 0.000 -0.151 0.000) 0.151 2.172 ( 0.000 -1.528 0.000) 1.528 2.354 ( -0.000 2.739 0.000) 2.739 2.771 ( -0.000 5.710 0.000) 5.710 2.874 ( 0.000 -2.659 0.000) 2.659 2.917 ( 0.000 -3.571 0.000) 3.571 3.186 ( 0.000 -0.661 0.000) 0.661 3.287 ( 0.000 -2.835 0.000) 2.835 3.757 ( -0.000 1.490 0.000) 1.490 4.366 ( 0.000 -1.820 0.000) 1.820 5.218 ( -0.000 0.546 0.000) 0.546 5.231 ( -0.000 0.556 0.000) 0.556 5.977 ( -0.000 1.890 0.000) 1.890 6.164 ( 0.000 -6.484 0.000) 6.484 6.193 ( -0.000 2.488 0.000) 2.488 7.316 ( 0.000 -0.572 0.000) 0.572 ======================= Grid point 53 (35/129) ======================= q-point: (-0.67 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( -6.449 -0.000 0.000) 6.449 0.727 ( -0.748 -0.000 0.000) 0.748 0.907 ( -2.982 -0.000 0.000) 2.982 0.978 ( -1.537 -0.000 0.000) 1.537 1.121 ( 0.774 0.000 0.000) 0.774 1.415 ( -4.361 -0.000 0.000) 4.361 1.418 ( -2.853 -0.000 0.000) 2.853 1.442 ( -3.550 -0.000 0.000) 3.550 1.575 ( 1.001 0.000 0.000) 1.001 1.688 ( -0.449 -0.000 0.000) 0.449 1.703 ( 0.073 0.000 0.000) 0.073 1.775 ( -0.391 -0.000 0.000) 0.391 2.106 ( -2.370 -0.000 0.000) 2.370 2.151 ( 6.706 0.000 0.000) 6.706 2.356 ( -5.407 -0.000 0.000) 5.407 2.414 ( -12.485 -0.000 0.000) 12.485 2.489 ( 1.110 0.000 0.000) 1.110 2.612 ( 1.925 0.000 0.000) 1.925 2.713 ( -4.410 -0.000 0.000) 4.410 3.067 ( -0.064 -0.000 0.000) 0.064 3.271 ( 0.345 0.000 0.000) 0.345 3.289 ( 6.302 0.000 0.000) 6.302 3.577 ( -0.855 -0.000 0.000) 0.855 4.265 ( 0.130 0.000 0.000) 0.130 5.314 ( 12.374 0.000 0.000) 12.374 5.329 ( 14.802 0.000 0.000) 14.802 6.073 ( 0.564 0.000 0.000) 0.564 6.097 ( 5.853 0.000 0.000) 5.853 6.138 ( -11.382 -0.000 0.000) 11.382 6.158 ( -8.382 -0.000 0.000) 8.382 ======================= Grid point 55 (36/129) ======================= q-point: (-0.58 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 3.011 -0.466 0.000) 3.046 0.722 ( 0.136 0.905 0.000) 0.915 0.820 ( -5.469 -2.033 0.000) 5.835 0.964 ( -0.581 0.084 0.000) 0.587 1.115 ( -1.504 -2.760 0.000) 3.143 1.286 ( -5.782 4.639 0.000) 7.413 1.330 ( -7.064 0.628 0.000) 7.092 1.385 ( -2.334 -4.857 0.000) 5.389 1.637 ( 3.849 0.910 0.000) 3.955 1.663 ( -3.024 1.838 0.000) 3.539 1.687 ( -0.943 -1.373 0.000) 1.666 1.755 ( -1.630 -0.663 0.000) 1.760 2.032 ( -4.439 0.142 0.000) 4.442 2.143 ( -13.701 0.560 0.000) 13.712 2.249 ( -5.585 -0.709 0.000) 5.630 2.273 ( 4.284 -1.425 0.000) 4.515 2.438 ( -8.971 -0.099 0.000) 8.971 2.652 ( 2.214 0.847 0.000) 2.370 2.717 ( 7.075 0.730 0.000) 7.113 3.031 ( -3.002 1.156 0.000) 3.216 3.265 ( -0.695 0.038 0.000) 0.696 3.321 ( -2.544 0.843 0.000) 2.680 3.583 ( 1.742 0.119 0.000) 1.746 4.269 ( 0.381 -0.001 0.000) 0.381 5.588 ( 14.507 0.703 0.000) 14.524 5.647 ( 15.120 0.928 0.000) 15.148 5.881 ( -14.270 -0.859 0.000) 14.296 5.960 ( -11.569 -0.952 0.000) 11.608 6.083 ( 0.637 0.103 0.000) 0.646 6.301 ( 15.050 -1.911 0.000) 15.171 ======================= Grid point 56 (37/129) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 5.416 8.441 0.000) 10.030 0.674 ( -4.051 2.397 0.000) 4.707 0.779 ( -0.409 -5.141 0.000) 5.157 0.938 ( -1.890 0.376 0.000) 1.927 1.107 ( -2.548 -5.264 0.000) 5.848 1.153 ( -4.036 5.774 0.000) 7.045 1.173 ( -7.788 -0.365 0.000) 7.796 1.386 ( -1.203 -7.232 0.000) 7.331 1.565 ( -5.428 2.681 0.000) 6.054 1.657 ( -3.401 -4.192 0.000) 5.398 1.673 ( 0.273 5.772 0.000) 5.779 1.730 ( -1.897 -1.420 0.000) 2.370 1.874 ( -12.332 -3.000 0.000) 12.692 1.961 ( -1.630 0.656 0.000) 1.757 2.139 ( -6.313 -1.393 0.000) 6.465 2.210 ( -11.232 0.534 0.000) 11.245 2.348 ( 2.783 0.363 0.000) 2.807 2.690 ( 2.318 1.087 0.000) 2.561 2.906 ( 11.236 2.398 0.000) 11.489 2.950 ( -3.985 0.829 0.000) 4.070 3.202 ( -8.341 0.288 0.000) 8.346 3.251 ( -0.845 -0.796 0.000) 1.161 3.641 ( 3.838 0.049 0.000) 3.838 4.285 ( 1.206 -0.342 0.000) 1.254 5.589 ( -14.024 -0.313 0.000) 14.027 5.689 ( -14.146 -0.870 0.000) 14.173 5.852 ( 10.500 0.801 0.000) 10.530 5.889 ( 7.200 -2.361 0.000) 7.577 6.108 ( 2.397 0.150 0.000) 2.402 6.706 ( 22.845 -0.548 0.000) 22.851 ======================= Grid point 57 (38/129) ======================= q-point: (-0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( -3.590 3.215 0.000) 4.819 0.686 ( 7.164 10.785 0.000) 12.948 0.822 ( 1.074 -4.839 0.000) 4.957 0.886 ( -3.247 -0.244 0.000) 3.256 1.001 ( -7.310 -1.917 0.000) 7.557 1.068 ( -1.328 3.967 0.000) 4.184 1.110 ( -1.743 -3.099 0.000) 3.556 1.405 ( -9.705 0.309 0.000) 9.710 1.419 ( -0.407 -7.034 0.000) 7.046 1.530 ( -8.132 2.976 0.000) 8.659 1.607 ( -4.653 4.527 0.000) 6.492 1.675 ( 0.325 -0.492 0.000) 0.589 1.762 ( -1.789 1.329 0.000) 2.228 1.975 ( 0.397 -1.932 0.000) 1.972 2.014 ( -6.275 -1.512 0.000) 6.455 2.079 ( -1.901 -4.069 0.000) 4.491 2.382 ( 1.349 1.712 0.000) 2.179 2.739 ( 3.512 0.940 0.000) 3.636 2.884 ( -2.529 -1.667 0.000) 3.029 3.003 ( -8.391 1.083 0.000) 8.461 3.107 ( 7.217 1.321 0.000) 7.337 3.245 ( -0.458 -1.801 0.000) 1.859 3.724 ( 4.300 0.648 0.000) 4.348 4.319 ( 1.596 -0.937 0.000) 1.851 5.344 ( -9.817 -0.122 0.000) 9.817 5.396 ( -14.537 -1.614 0.000) 14.626 5.975 ( 2.943 1.070 0.000) 3.132 6.019 ( 3.891 -4.059 0.000) 5.623 6.183 ( 4.617 1.321 0.000) 4.803 7.123 ( 17.126 0.387 0.000) 17.130 ======================= Grid point 58 (39/129) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( -0.000 5.707 0.000) 5.707 0.761 ( -0.000 10.089 0.000) 10.089 0.832 ( 0.000 -0.370 0.000) 0.370 0.858 ( 0.000 -2.235 0.000) 2.235 0.906 ( 0.000 -0.193 0.000) 0.193 1.049 ( 0.000 -1.085 0.000) 1.085 1.109 ( 0.000 -1.196 0.000) 1.196 1.259 ( -0.000 0.804 0.000) 0.804 1.380 ( -0.000 5.252 0.000) 5.252 1.503 ( 0.000 -10.857 0.000) 10.857 1.516 ( -0.000 6.242 0.000) 6.242 1.715 ( 0.000 -4.238 0.000) 4.238 1.724 ( -0.000 4.917 0.000) 4.917 1.941 ( 0.000 -0.843 0.000) 0.843 1.965 ( -0.000 0.050 0.000) 0.050 2.126 ( 0.000 -6.173 0.000) 6.173 2.384 ( -0.000 2.169 0.000) 2.169 2.827 ( -0.000 3.636 0.000) 3.636 2.843 ( 0.000 -2.403 0.000) 2.403 2.875 ( 0.000 -3.297 0.000) 3.297 3.188 ( -0.000 0.873 0.000) 0.873 3.254 ( 0.000 -2.505 0.000) 2.505 3.772 ( -0.000 1.064 0.000) 1.064 4.345 ( 0.000 -1.474 0.000) 1.474 5.225 ( -0.000 0.469 0.000) 0.469 5.238 ( -0.000 0.475 0.000) 0.475 5.994 ( -0.000 0.943 0.000) 0.943 6.089 ( 0.000 -5.668 0.000) 5.668 6.224 ( -0.000 2.404 0.000) 2.404 7.309 ( 0.000 -0.492 0.000) 0.492 ======================= Grid point 67 (40/129) ======================= q-point: (-0.58 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 6.660 0.000 0.000) 6.660 0.694 ( -5.700 -0.000 0.000) 5.700 0.741 ( 1.148 0.000 0.000) 1.148 0.952 ( -0.984 -0.000 0.000) 0.984 1.060 ( -2.378 -0.000 0.000) 2.378 1.171 ( -8.612 -0.000 0.000) 8.612 1.202 ( -4.010 -0.000 0.000) 4.010 1.328 ( -1.549 -0.000 0.000) 1.549 1.603 ( -7.143 -0.000 0.000) 7.143 1.608 ( -2.142 -0.000 0.000) 2.142 1.716 ( 3.392 0.000 0.000) 3.392 1.722 ( -1.276 -0.000 0.000) 1.276 1.848 ( -14.954 -0.000 0.000) 14.954 1.966 ( -1.896 -0.000 0.000) 1.896 2.131 ( -6.092 -0.000 0.000) 6.092 2.214 ( -11.658 -0.000 0.000) 11.658 2.350 ( 3.202 0.000 0.000) 3.202 2.697 ( 2.183 0.000 0.000) 2.183 2.920 ( 11.344 0.000 0.000) 11.344 2.955 ( -4.589 -0.000 0.000) 4.589 3.203 ( -8.765 -0.000 0.000) 8.765 3.245 ( -1.073 -0.000 0.000) 1.073 3.641 ( 3.910 0.000 0.000) 3.910 4.283 ( 1.103 0.000 0.000) 1.103 5.587 ( -14.234 -0.000 0.000) 14.234 5.684 ( -15.262 -0.000 0.000) 15.262 5.856 ( 10.912 0.000 0.000) 10.912 5.875 ( 7.668 0.000 0.000) 7.668 6.109 ( 2.470 0.000 0.000) 2.470 6.702 ( 23.479 0.000 0.000) 23.479 ======================= Grid point 69 (41/129) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( -3.474 0.630 0.000) 3.530 0.760 ( 2.355 1.932 0.000) 3.046 0.774 ( 1.326 -2.247 0.000) 2.610 0.910 ( -2.083 3.414 0.000) 4.000 0.981 ( -6.901 -1.488 0.000) 7.060 1.073 ( -0.501 -2.296 0.000) 2.350 1.131 ( -1.563 4.756 0.000) 5.006 1.327 ( -0.367 -5.963 0.000) 5.974 1.412 ( -10.468 0.515 0.000) 10.481 1.571 ( -10.875 2.235 0.000) 11.103 1.619 ( 2.397 -0.616 0.000) 2.475 1.703 ( -0.528 2.711 0.000) 2.762 1.770 ( 1.354 0.130 0.000) 1.360 1.952 ( 0.138 -1.372 0.000) 1.379 2.007 ( -5.989 0.097 0.000) 5.990 2.038 ( -5.658 -2.294 0.000) 6.105 2.396 ( 1.557 0.590 0.000) 1.665 2.746 ( 3.064 0.236 0.000) 3.073 2.870 ( -3.503 -0.559 0.000) 3.547 3.009 ( -9.687 0.121 0.000) 9.688 3.121 ( 8.021 0.725 0.000) 8.054 3.229 ( -0.678 -0.721 0.000) 0.989 3.729 ( 4.504 0.215 0.000) 4.509 4.311 ( 1.431 -0.334 0.000) 1.469 5.344 ( -9.491 -0.026 0.000) 9.491 5.384 ( -13.582 -0.442 0.000) 13.589 5.983 ( 2.559 0.318 0.000) 2.579 5.985 ( 3.413 -1.488 0.000) 3.724 6.195 ( 5.184 0.501 0.000) 5.208 7.126 ( 16.877 0.046 0.000) 16.877 ======================= Grid point 70 (42/129) ======================= q-point: (-0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( -0.000 1.910 0.000) 1.910 0.797 ( 0.000 -3.505 0.000) 3.505 0.810 ( 0.000 -4.058 0.000) 4.058 0.855 ( -0.000 5.451 0.000) 5.451 0.903 ( 0.000 -0.308 0.000) 0.308 1.085 ( -0.000 5.423 0.000) 5.423 1.096 ( 0.000 -1.105 0.000) 1.105 1.268 ( -0.000 0.673 0.000) 0.673 1.378 ( 0.000 -9.331 0.000) 9.331 1.431 ( -0.000 3.094 0.000) 3.094 1.632 ( -0.000 10.590 0.000) 10.590 1.678 ( 0.000 -1.241 0.000) 1.241 1.772 ( -0.000 2.863 0.000) 2.863 1.932 ( 0.000 -0.632 0.000) 0.632 1.966 ( -0.000 0.059 0.000) 0.059 2.029 ( 0.000 -9.210 0.000) 9.210 2.405 ( -0.000 1.310 0.000) 1.310 2.819 ( 0.000 -1.433 0.000) 1.433 2.842 ( 0.000 -2.008 0.000) 2.008 2.859 ( -0.000 1.726 0.000) 1.726 3.201 ( -0.000 1.044 0.000) 1.044 3.229 ( 0.000 -1.522 0.000) 1.522 3.782 ( -0.000 0.537 0.000) 0.537 4.331 ( 0.000 -0.814 0.000) 0.814 5.229 ( -0.000 0.269 0.000) 0.269 5.242 ( -0.000 0.272 0.000) 0.272 6.001 ( -0.000 0.342 0.000) 0.342 6.034 ( 0.000 -3.300 0.000) 3.300 6.247 ( -0.000 1.424 0.000) 1.424 7.305 ( 0.000 -0.282 0.000) 0.282 ======================= Grid point 82 (43/129) ======================= q-point: ( 0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( -0.000 0.000 0.000) 0.000 0.773 ( -0.000 0.000 0.000) 0.000 0.784 ( 0.000 -0.000 0.000) 0.000 0.894 ( -0.000 0.000 0.000) 0.000 0.896 ( 0.000 -0.000 0.000) 0.000 1.088 ( -0.000 0.000 0.000) 0.000 1.133 ( -0.000 0.000 0.000) 0.000 1.273 ( -0.000 0.000 0.000) 0.000 1.308 ( -0.000 0.000 0.000) 0.000 1.451 ( -0.000 0.000 0.000) 0.000 1.659 ( -0.000 0.000 0.000) 0.000 1.734 ( -0.000 0.000 0.000) 0.000 1.790 ( -0.000 0.000 0.000) 0.000 1.928 ( -0.000 0.000 0.000) 0.000 1.949 ( 0.000 -0.000 0.000) 0.000 1.967 ( -0.000 0.000 0.000) 0.000 2.414 ( -0.000 0.000 0.000) 0.000 2.810 ( -0.000 0.000 0.000) 0.000 2.829 ( -0.000 0.000 0.000) 0.000 2.870 ( -0.000 0.000 0.000) 0.000 3.208 ( -0.000 0.000 0.000) 0.000 3.220 ( -0.000 0.000 0.000) 0.000 3.785 ( -0.000 0.000 0.000) 0.000 4.326 ( -0.000 0.000 0.000) 0.000 5.231 ( -0.000 0.000 0.000) 0.000 5.244 ( -0.000 0.000 0.000) 0.000 6.003 ( -0.000 0.000 0.000) 0.000 6.014 ( -0.000 0.000 0.000) 0.000 6.256 ( -0.000 0.000 0.000) 0.000 7.303 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 151 (44/129) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.222 ( 0.000 0.000 11.970) 11.970 0.263 ( 0.000 0.000 13.741) 13.741 0.563 ( 0.000 0.000 27.677) 27.677 0.857 ( 0.000 0.000 -5.635) 5.635 0.973 ( 0.000 0.000 -14.882) 14.882 1.186 ( 0.000 0.000 1.038) 1.038 1.236 ( 0.000 0.000 -0.439) 0.439 1.341 ( 0.000 0.000 1.881) 1.881 1.405 ( 0.000 0.000 -5.342) 5.342 1.688 ( 0.000 0.000 0.898) 0.898 1.768 ( 0.000 0.000 1.215) 1.215 1.817 ( 0.000 0.000 -9.461) 9.461 1.899 ( 0.000 0.000 17.709) 17.709 1.956 ( 0.000 0.000 0.278) 0.278 1.973 ( 0.000 0.000 -0.155) 0.155 2.212 ( 0.000 0.000 4.295) 4.295 2.579 ( 0.000 0.000 0.006) 0.006 2.610 ( 0.000 0.000 -0.701) 0.701 2.782 ( 0.000 0.000 6.215) 6.215 2.938 ( 0.000 0.000 0.556) 0.556 2.989 ( 0.000 0.000 -0.669) 0.669 3.362 ( 0.000 0.000 0.304) 0.304 3.699 ( 0.000 0.000 -1.337) 1.337 4.223 ( 0.000 0.000 -18.555) 18.555 5.206 ( 0.000 0.000 0.046) 0.046 5.216 ( 0.000 0.000 -0.207) 0.207 6.049 ( 0.000 0.000 0.883) 0.883 6.127 ( 0.000 0.000 -0.762) 0.762 6.471 ( 0.000 0.000 6.754) 6.754 6.914 ( 0.000 0.000 -4.771) 4.771 ======================= Grid point 152 (45/129) ======================= q-point: ( 0.08 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.358 ( 11.015 4.323 8.247) 14.423 0.406 ( 8.922 -2.822 8.293) 12.504 0.781 ( 16.292 -5.991 17.488) 24.640 0.895 ( 3.029 0.082 -5.782) 6.528 0.964 ( 0.388 0.041 -4.468) 4.485 1.240 ( 1.998 0.176 0.968) 2.227 1.261 ( -3.491 1.375 6.379) 7.400 1.392 ( 5.653 2.881 2.829) 6.947 1.475 ( 8.767 2.284 -1.614) 9.203 1.522 ( 1.062 -0.546 2.411) 2.690 1.618 ( -5.192 1.124 0.170) 5.315 1.796 ( 0.781 2.947 -2.058) 3.678 1.833 ( 0.338 -2.057 -4.645) 5.091 1.951 ( -0.668 -0.915 -0.341) 1.183 2.189 ( 5.244 5.441 1.167) 7.647 2.239 ( 2.816 1.748 2.468) 4.132 2.537 ( -0.683 6.639 7.060) 9.715 2.614 ( -0.680 -4.260 2.757) 5.120 2.709 ( -7.686 -12.031 6.486) 15.681 2.969 ( 2.575 -0.835 0.134) 2.711 2.986 ( -0.450 0.257 0.048) 0.520 3.332 ( -2.478 0.204 0.404) 2.519 3.661 ( -2.636 0.404 -2.174) 3.441 4.198 ( -2.168 0.232 -17.660) 17.794 5.355 ( 12.561 0.262 -0.734) 12.586 5.580 ( 18.438 4.293 -15.653) 24.564 5.987 ( -4.676 3.563 1.010) 5.965 6.064 ( -6.607 -3.532 -1.378) 7.618 6.427 ( -2.772 3.716 8.210) 9.429 6.776 ( -10.834 -7.681 1.847) 13.408 ======================= Grid point 153 (46/129) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 8.158 -1.576 4.755) 9.573 0.626 ( 13.549 5.871 4.393) 15.406 0.932 ( 1.537 1.994 -1.611) 2.989 0.991 ( 1.262 -1.331 -3.369) 3.836 1.082 ( 6.724 -2.618 4.329) 8.415 1.207 ( 0.013 1.366 4.752) 4.945 1.220 ( -0.270 0.151 3.373) 3.387 1.487 ( 7.025 0.671 3.252) 7.770 1.520 ( -0.965 0.565 -1.615) 1.965 1.680 ( 4.314 -0.001 -0.308) 4.325 1.710 ( 7.605 0.422 1.441) 7.752 1.870 ( 10.530 3.218 -1.439) 11.105 1.913 ( 8.182 0.791 -3.385) 8.890 1.963 ( 4.757 -1.600 -2.025) 5.412 2.215 ( 1.507 1.770 1.155) 2.596 2.269 ( 0.702 -0.432 0.687) 1.073 2.496 ( -0.455 3.940 12.793) 13.393 2.622 ( -5.500 -5.725 0.481) 7.954 2.628 ( -0.916 -1.569 4.612) 4.957 2.961 ( -1.649 -0.061 1.489) 2.222 3.044 ( 2.672 -4.150 -0.528) 4.963 3.279 ( -2.672 -0.439 0.615) 2.776 3.597 ( -3.562 -0.204 -2.730) 4.492 4.147 ( -2.525 0.343 -16.979) 17.169 5.629 ( 11.954 1.901 -2.100) 12.285 5.707 ( -3.332 -0.099 -2.957) 4.455 5.840 ( -7.844 0.744 1.497) 8.020 5.983 ( -0.115 -0.383 -6.231) 6.243 6.342 ( -2.810 4.330 9.418) 10.740 6.634 ( -6.884 -2.606 1.081) 7.440 ======================= Grid point 154 (47/129) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 4.037 -0.913 3.849) 5.653 0.837 ( 10.215 5.263 1.730) 11.620 0.968 ( 2.999 1.235 -2.477) 4.081 1.006 ( 0.201 -0.596 -4.340) 4.385 1.104 ( -1.351 0.727 -0.279) 1.559 1.117 ( -3.848 -1.167 -0.226) 4.027 1.362 ( 7.826 -0.743 7.951) 11.181 1.562 ( 4.236 0.311 -1.185) 4.410 1.627 ( 5.909 0.781 6.008) 8.463 1.689 ( -0.659 2.280 1.051) 2.595 1.766 ( 0.953 0.716 -0.178) 1.205 1.923 ( 0.107 3.790 -2.104) 4.336 2.072 ( 6.064 5.437 0.504) 8.160 2.188 ( 5.823 1.679 0.974) 6.138 2.317 ( 10.815 -2.680 0.188) 11.144 2.371 ( 10.733 -5.937 -1.130) 12.318 2.451 ( -2.410 1.859 14.550) 14.864 2.542 ( -2.647 -0.446 1.009) 2.868 2.632 ( -0.118 -0.164 0.908) 0.930 2.927 ( -2.122 -2.384 2.844) 4.275 3.099 ( -0.974 -5.915 -1.147) 6.103 3.234 ( -2.334 -1.075 0.658) 2.653 3.531 ( -2.983 -0.690 -2.713) 4.091 4.100 ( -1.986 -0.058 -17.296) 17.410 5.519 ( -11.570 -0.880 0.654) 11.622 5.551 ( -13.552 -1.064 -0.086) 13.594 5.940 ( 10.805 1.212 -2.288) 11.111 6.021 ( 2.581 0.964 -2.832) 3.951 6.278 ( -0.821 3.527 9.459) 10.129 6.527 ( -3.670 3.137 0.485) 4.852 ======================= Grid point 155 (48/129) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 1.321 -0.408 2.901) 3.213 0.934 ( 1.451 3.046 -0.343) 3.391 0.947 ( -1.781 3.469 -1.183) 4.075 1.027 ( -0.821 -1.887 -0.632) 2.152 1.102 ( 0.621 -0.846 -0.969) 1.429 1.144 ( 5.603 -3.271 -4.808) 8.076 1.501 ( 5.547 0.397 5.922) 8.124 1.631 ( 2.426 2.355 1.890) 3.873 1.663 ( -0.227 1.211 1.899) 2.264 1.675 ( -0.365 2.041 4.006) 4.510 1.747 ( -0.917 4.183 0.115) 4.284 1.902 ( 0.332 3.698 -0.246) 3.721 2.133 ( 4.344 3.274 1.145) 5.559 2.233 ( 1.338 -0.810 3.682) 4.001 2.376 ( -2.297 -0.332 9.075) 9.367 2.497 ( 0.869 -0.289 0.575) 1.081 2.572 ( 7.740 1.563 2.289) 8.221 2.610 ( 2.245 -1.373 1.557) 3.058 2.668 ( 8.890 -0.549 -0.742) 8.938 2.921 ( -0.682 -5.100 1.885) 5.480 3.056 ( -6.765 -5.406 -1.347) 8.764 3.203 ( -1.565 -1.687 0.983) 2.502 3.506 ( 0.214 -1.465 -2.603) 2.994 4.073 ( -0.972 -0.630 -17.801) 17.839 5.295 ( -10.675 -0.333 0.347) 10.686 5.297 ( -11.515 -0.530 0.383) 11.534 6.053 ( 1.385 0.276 0.558) 1.518 6.074 ( 2.297 0.866 -0.535) 2.512 6.291 ( 4.320 2.798 6.142) 8.014 6.452 ( -1.314 5.104 0.349) 5.282 ======================= Grid point 156 (49/129) ======================= q-point: ( 0.42 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( 2.161 -0.189 1.579) 2.683 0.880 ( -2.882 0.453 -1.401) 3.236 0.924 ( 0.289 3.955 1.958) 4.423 0.993 ( -3.724 -2.619 -0.171) 4.556 1.127 ( 1.338 0.858 -0.143) 1.596 1.275 ( 4.585 -2.760 -6.109) 8.122 1.560 ( 1.305 1.856 2.609) 3.458 1.601 ( -2.420 3.671 0.097) 4.398 1.654 ( 0.070 1.575 0.230) 1.593 1.655 ( 0.233 0.987 9.144) 9.200 1.735 ( 1.248 -0.545 -1.634) 2.127 1.872 ( -2.089 2.289 -0.910) 3.230 2.199 ( 2.713 2.293 11.469) 12.006 2.273 ( 4.341 2.446 4.353) 6.616 2.372 ( -0.156 -3.781 2.728) 4.665 2.507 ( 0.494 -1.453 0.895) 1.776 2.585 ( -1.524 0.389 1.054) 1.893 2.724 ( 6.608 2.498 1.115) 7.152 2.800 ( 2.992 0.117 -0.499) 3.035 2.922 ( -7.852 -2.776 -0.320) 8.334 2.933 ( -1.648 -3.219 -0.277) 3.627 3.198 ( -0.045 -2.092 1.009) 2.323 3.553 ( 2.629 -1.927 -2.522) 4.121 4.066 ( -0.178 -0.678 -17.978) 17.991 5.121 ( -6.052 0.183 0.162) 6.057 5.122 ( -6.248 0.126 0.095) 6.250 6.069 ( 0.397 -0.115 2.296) 2.333 6.073 ( -0.692 0.662 3.097) 3.242 6.371 ( 3.819 1.576 1.406) 4.364 6.412 ( -0.242 3.363 0.339) 3.389 ======================= Grid point 157 (50/129) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 186 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 0.000 -0.000 0.473) 0.473 0.836 ( 0.000 -0.000 -0.474) 0.474 0.920 ( -0.000 -0.000 2.198) 2.198 0.947 ( 0.000 0.000 0.742) 0.742 1.137 ( 0.000 -0.000 0.400) 0.400 1.332 ( 0.000 -0.000 -5.842) 5.842 1.562 ( 0.000 0.000 1.940) 1.940 1.564 ( 0.000 -0.000 0.195) 0.195 1.626 ( 0.000 -0.000 6.891) 6.891 1.685 ( 0.000 -0.000 0.128) 0.128 1.765 ( 0.000 -0.000 -3.556) 3.556 1.817 ( 0.000 -0.000 -0.356) 0.356 2.213 ( 0.000 -0.000 21.448) 21.448 2.352 ( -0.000 -0.000 0.337) 0.337 2.363 ( 0.000 0.000 0.530) 0.530 2.538 ( 0.000 -0.000 1.737) 1.737 2.548 ( -0.000 0.000 -0.713) 0.713 2.790 ( 0.000 -0.000 -0.863) 0.863 2.815 ( 0.000 -0.000 -1.177) 1.177 2.854 ( 0.000 -0.000 1.814) 1.814 2.905 ( 0.000 -0.000 0.104) 0.104 3.209 ( 0.000 -0.000 0.547) 0.547 3.592 ( 0.000 0.000 -2.506) 2.506 4.068 ( 0.000 -0.000 -17.980) 17.980 5.058 ( 0.000 -0.000 0.039) 0.039 5.060 ( 0.000 -0.000 0.009) 0.009 6.062 ( 0.000 -0.000 4.028) 4.028 6.073 ( 0.000 -0.000 2.609) 2.609 6.400 ( 0.000 -0.000 0.351) 0.351 6.405 ( 0.000 -0.000 0.215) 0.215 ======================= Grid point 165 (51/129) ======================= q-point: ( 0.08 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( 8.185 0.000 5.176) 9.685 0.667 ( 13.205 0.000 3.281) 13.606 0.956 ( 2.384 0.000 -6.626) 7.042 0.966 ( -0.036 -0.000 3.321) 3.322 1.064 ( 10.046 0.000 5.611) 11.507 1.209 ( 1.549 0.000 5.656) 5.864 1.227 ( -3.608 -0.000 1.624) 3.957 1.494 ( 6.561 0.000 3.082) 7.249 1.524 ( -1.810 -0.000 -1.772) 2.533 1.678 ( 5.790 0.000 -0.071) 5.791 1.713 ( 7.660 0.000 1.165) 7.748 1.896 ( 11.706 0.000 -2.309) 11.931 1.918 ( 7.398 0.000 -4.392) 8.603 1.948 ( 5.436 0.000 -1.499) 5.639 2.235 ( -0.743 -0.000 2.126) 2.252 2.255 ( -1.132 -0.000 1.317) 1.736 2.548 ( -3.006 -0.000 11.851) 12.227 2.564 ( -0.817 -0.000 0.458) 0.937 2.616 ( 0.256 0.000 5.399) 5.405 2.961 ( -2.054 -0.000 1.192) 2.374 3.016 ( 2.133 0.000 -0.435) 2.177 3.277 ( -2.866 -0.000 0.495) 2.908 3.596 ( -3.731 -0.000 -2.683) 4.596 4.149 ( -2.617 -0.000 -17.017) 17.217 5.643 ( 13.287 0.000 -2.562) 13.531 5.702 ( -5.741 -0.000 -1.654) 5.975 5.847 ( -10.679 -0.000 1.149) 10.741 5.979 ( 2.437 0.000 -7.637) 8.016 6.372 ( -3.555 -0.000 7.787) 8.560 6.614 ( -4.322 -0.000 3.222) 5.391 ======================= Grid point 166 (52/129) ======================= q-point: ( 0.17 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 4.730 -0.250 4.318) 6.409 0.880 ( 8.147 1.796 1.243) 8.434 0.980 ( 3.060 0.643 -2.059) 3.744 0.993 ( 0.898 -1.021 -4.118) 4.337 1.108 ( -1.237 0.201 -1.324) 1.823 1.114 ( -6.429 0.083 0.604) 6.458 1.356 ( 8.612 -0.254 8.602) 12.175 1.565 ( 4.810 0.086 -1.589) 5.066 1.638 ( 6.512 0.655 6.036) 8.904 1.706 ( -0.783 0.651 1.424) 1.751 1.772 ( 1.344 0.307 0.340) 1.420 1.952 ( 1.330 1.130 -2.153) 2.771 2.151 ( 5.045 6.724 0.042) 8.406 2.207 ( 2.606 0.827 0.337) 2.755 2.282 ( 13.885 -2.807 -0.251) 14.168 2.290 ( 11.784 -5.704 -0.187) 13.093 2.473 ( -3.927 1.125 14.477) 15.042 2.542 ( -1.613 0.200 1.115) 1.971 2.632 ( 0.904 0.119 1.610) 1.850 2.908 ( -3.234 -0.818 2.283) 4.043 3.042 ( -0.759 -2.761 -1.028) 3.042 3.225 ( -2.409 -0.401 0.828) 2.578 3.525 ( -3.093 -0.266 -2.825) 4.197 4.100 ( -2.228 -0.015 -17.446) 17.588 5.512 ( -11.420 -0.296 0.771) 11.450 5.542 ( -13.639 -0.357 0.067) 13.644 5.950 ( 11.055 0.448 -2.466) 11.335 6.029 ( 1.976 0.297 -2.572) 3.257 6.310 ( -1.638 1.446 9.401) 9.652 6.552 ( -2.247 1.033 0.664) 2.560 ======================= Grid point 167 (53/129) ======================= q-point: ( 0.25 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 1.389 -0.086 3.233) 3.520 0.943 ( -1.573 -0.007 -2.399) 2.869 0.991 ( -1.872 0.599 1.133) 2.269 1.014 ( -0.456 2.080 -1.096) 2.395 1.086 ( 2.977 -1.742 -1.873) 3.925 1.114 ( 4.252 -1.674 -4.315) 6.285 1.503 ( 6.061 -0.004 7.300) 9.488 1.650 ( 1.987 0.888 0.402) 2.213 1.675 ( -0.180 0.755 2.443) 2.563 1.694 ( -0.626 0.929 4.868) 4.995 1.796 ( 1.237 3.384 0.703) 3.671 1.942 ( -1.368 2.770 -0.866) 3.209 2.177 ( 3.548 3.367 1.395) 5.086 2.228 ( 2.186 0.043 1.756) 2.805 2.373 ( -4.213 -0.071 10.967) 11.749 2.489 ( -0.716 -0.901 0.745) 1.371 2.567 ( 6.475 -2.539 2.453) 7.375 2.601 ( 11.154 0.801 1.252) 11.253 2.667 ( 5.523 0.154 -0.389) 5.538 2.867 ( -1.285 -3.474 1.908) 4.167 3.004 ( -4.835 -2.929 -1.515) 5.853 3.186 ( -1.906 -1.021 1.513) 2.639 3.492 ( -0.256 -0.855 -2.841) 2.978 4.066 ( -1.135 -0.358 -18.157) 18.196 5.291 ( -10.327 -0.176 0.502) 10.341 5.292 ( -11.010 -0.280 0.589) 11.029 6.055 ( 0.910 0.061 1.228) 1.530 6.084 ( 2.309 0.691 -0.787) 2.536 6.319 ( 3.631 1.633 6.819) 7.896 6.501 ( -1.818 2.796 0.035) 3.335 ======================= Grid point 168 (54/129) ======================= q-point: ( 0.33 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 2.458 -0.039 1.638) 2.954 0.880 ( -3.326 -0.157 -1.398) 3.611 0.961 ( -2.457 -1.818 0.689) 3.133 0.976 ( -1.019 3.340 0.600) 3.543 1.136 ( 1.923 0.802 -0.718) 2.204 1.242 ( 5.386 -2.564 -5.952) 8.427 1.583 ( 1.358 1.892 2.819) 3.656 1.627 ( -2.214 0.487 5.200) 5.673 1.651 ( -0.224 -0.002 0.376) 0.438 1.702 ( 0.397 1.909 1.049) 2.214 1.738 ( -2.774 3.602 2.863) 5.373 1.888 ( -3.200 0.209 -1.039) 3.371 2.207 ( -0.113 -0.302 12.565) 12.569 2.314 ( 0.450 -1.848 5.012) 5.361 2.328 ( 4.688 1.917 0.667) 5.108 2.487 ( 0.702 -1.635 1.017) 2.049 2.587 ( -1.313 0.041 1.661) 2.118 2.755 ( 5.506 2.506 0.168) 6.052 2.797 ( 3.463 -0.508 -0.259) 3.509 2.894 ( -0.638 -2.543 -0.030) 2.622 2.909 ( -3.481 -0.295 -0.302) 3.507 3.173 ( 0.129 -1.938 1.642) 2.543 3.529 ( 2.721 -1.857 -2.796) 4.321 4.059 ( 0.018 -0.526 -18.344) 18.351 5.123 ( -5.931 0.113 0.296) 5.939 5.124 ( -6.173 0.085 0.225) 6.178 6.067 ( 0.407 -0.099 2.615) 2.649 6.081 ( -0.992 0.580 3.245) 3.443 6.387 ( 2.982 1.147 1.815) 3.674 6.448 ( -1.895 2.395 0.178) 3.059 ======================= Grid point 169 (55/129) ======================= q-point: ( 0.42 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( -0.376 0.352 0.441) 0.678 0.836 ( 0.569 -0.035 -0.312) 0.650 0.904 ( -3.201 -1.637 1.918) 4.075 0.970 ( 2.244 2.669 0.333) 3.503 1.143 ( -0.663 0.958 0.412) 1.236 1.328 ( 1.686 -0.696 -5.595) 5.884 1.560 ( -1.505 0.027 1.910) 2.432 1.571 ( -1.781 0.570 1.376) 2.322 1.639 ( -1.422 2.269 5.239) 5.884 1.684 ( 0.518 -0.142 0.044) 0.539 1.748 ( 0.776 -2.449 -2.576) 3.638 1.815 ( -2.779 -0.676 -1.046) 3.046 2.201 ( -1.451 -2.044 20.981) 21.131 2.284 ( -3.439 -5.121 2.396) 6.618 2.421 ( 3.231 3.519 -0.767) 4.838 2.540 ( 2.638 0.636 0.955) 2.877 2.551 ( -1.577 0.273 0.015) 1.600 2.789 ( -1.402 -0.092 -0.818) 1.626 2.817 ( 0.342 0.304 -0.892) 1.003 2.865 ( 0.506 1.777 1.716) 2.522 2.916 ( 3.035 1.675 0.036) 3.467 3.205 ( 1.440 -0.641 0.552) 1.670 3.585 ( 1.147 -1.015 -2.475) 2.911 4.067 ( 0.466 -0.073 -18.014) 18.020 5.058 ( -0.164 -0.003 0.037) 0.168 5.060 ( -0.250 0.002 0.006) 0.250 6.062 ( -0.456 0.029 4.027) 4.053 6.073 ( 0.120 -0.001 2.604) 2.607 6.400 ( -2.071 0.023 0.352) 2.101 6.405 ( -0.948 0.003 0.220) 0.973 ======================= Grid point 170 (56/129) ======================= q-point: (-0.50 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( -1.919 0.180 1.536) 2.465 0.854 ( -0.463 -3.494 1.631) 3.884 0.900 ( 1.467 -0.283 -0.041) 1.495 1.021 ( 3.555 1.837 -1.137) 4.160 1.113 ( -2.097 -1.520 0.656) 2.672 1.306 ( -3.399 2.214 -5.968) 7.216 1.539 ( -1.597 -1.658 2.567) 3.448 1.561 ( 0.532 -2.342 1.242) 2.704 1.629 ( -0.142 -1.225 1.662) 2.070 1.664 ( -0.742 0.856 4.479) 4.620 1.734 ( -2.204 -0.842 -2.386) 3.356 1.837 ( 1.346 -3.344 -0.507) 3.640 2.158 ( -3.934 -3.504 7.620) 9.264 2.265 ( -0.108 0.400 11.245) 11.252 2.407 ( -2.102 1.879 0.205) 2.827 2.517 ( -1.085 0.198 0.971) 1.469 2.578 ( 1.463 -0.628 0.542) 1.681 2.697 ( -7.501 -1.905 1.806) 7.947 2.795 ( -2.919 -0.615 -0.757) 3.077 2.971 ( 9.840 4.981 -0.413) 11.036 2.974 ( 3.574 3.440 -0.285) 4.968 3.220 ( 0.589 1.589 0.281) 1.717 3.572 ( -2.032 1.243 -2.116) 3.187 4.075 ( 0.441 0.630 -17.618) 17.635 5.118 ( 6.184 -0.222 0.016) 6.188 5.121 ( 6.336 -0.136 -0.060) 6.338 6.065 ( 0.336 -0.554 2.923) 2.994 6.071 ( -0.241 0.162 1.913) 1.935 6.351 ( -4.784 -1.617 0.933) 5.135 6.370 ( -1.862 -3.465 0.541) 3.971 ======================= Grid point 171 (57/129) ======================= q-point: (-0.42 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( -1.087 0.598 2.640) 2.916 0.861 ( -3.318 -7.096 2.292) 8.162 0.930 ( 1.333 -0.965 -2.110) 2.676 1.038 ( -1.797 -0.107 -1.411) 2.288 1.105 ( 0.778 -0.445 -0.892) 1.264 1.190 ( -5.070 4.172 -4.727) 8.091 1.493 ( -4.508 -0.848 4.844) 6.671 1.595 ( -0.547 -3.150 2.658) 4.157 1.635 ( -0.379 -3.058 -0.670) 3.153 1.665 ( 1.251 0.363 5.456) 5.609 1.704 ( -0.934 -2.726 -0.863) 3.009 1.857 ( -1.270 -3.549 0.039) 3.770 2.105 ( -3.189 -1.411 1.156) 3.674 2.247 ( -1.761 1.466 4.507) 5.056 2.377 ( 0.625 -0.309 7.963) 7.994 2.499 ( -1.827 0.149 1.038) 2.107 2.546 ( -7.313 -2.488 2.761) 8.203 2.612 ( 1.184 -0.693 0.605) 1.500 2.682 ( -8.828 1.389 -0.850) 8.977 2.984 ( 0.650 5.059 2.022) 5.487 3.128 ( 7.651 6.216 -1.503) 9.972 3.225 ( 1.155 1.824 0.245) 2.172 3.526 ( -0.706 1.723 -2.133) 2.832 4.081 ( 0.773 0.741 -17.346) 17.380 5.299 ( 11.209 0.433 0.139) 11.218 5.305 ( 12.330 0.700 0.096) 12.350 6.047 ( -2.449 -0.602 -0.332) 2.544 6.066 ( -1.917 -0.352 -0.335) 1.977 6.254 ( -5.112 -3.190 5.237) 7.983 6.382 ( 0.452 -6.443 0.864) 6.516 ======================= Grid point 172 (58/129) ======================= q-point: (-0.33 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( -2.955 1.558 3.375) 4.749 0.759 ( -11.212 -7.131 2.803) 13.580 0.948 ( -1.743 -2.154 -1.862) 3.339 1.002 ( -1.554 -1.122 -4.387) 4.788 1.091 ( -0.236 -1.281 -0.573) 1.423 1.143 ( 1.483 2.670 -1.461) 3.385 1.374 ( -6.682 1.231 7.229) 9.920 1.561 ( -3.098 0.265 0.011) 3.110 1.623 ( -4.917 0.081 4.965) 6.988 1.653 ( 0.410 -3.562 0.833) 3.681 1.753 ( 0.264 -1.538 -1.093) 1.905 1.862 ( 0.614 -5.802 -1.070) 5.931 2.030 ( -6.250 -1.721 0.550) 6.506 2.170 ( -6.985 -1.298 0.831) 7.153 2.338 ( -8.874 0.570 1.162) 8.968 2.399 ( -6.381 -1.148 3.858) 7.544 2.452 ( -4.247 1.836 8.948) 10.073 2.561 ( 4.170 2.720 0.364) 4.992 2.639 ( 1.789 1.186 0.388) 2.181 2.964 ( 0.509 3.564 3.654) 5.130 3.170 ( 0.291 5.426 -1.820) 5.731 3.250 ( 2.264 1.616 0.596) 2.844 3.541 ( 2.696 0.875 -2.473) 3.762 4.101 ( 1.570 0.114 -17.044) 17.116 5.533 ( 11.911 1.405 0.459) 12.003 5.567 ( 13.405 1.702 -0.367) 13.517 5.922 ( -10.439 -1.605 -1.944) 10.739 6.005 ( -3.898 -1.792 -3.008) 5.240 6.232 ( 0.172 -3.908 9.088) 9.894 6.478 ( 5.768 -4.946 0.273) 7.603 ======================= Grid point 173 (59/129) ======================= q-point: (-0.25 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( -13.775 -5.019 5.482) 15.653 0.590 ( -6.178 2.510 4.356) 7.966 0.913 ( -1.555 -1.191 -0.857) 2.138 0.987 ( -1.873 -1.876 -6.148) 6.695 1.110 ( -1.858 0.901 1.468) 2.534 1.169 ( 1.216 -3.808 2.507) 4.719 1.236 ( -4.807 2.184 6.787) 8.598 1.490 ( -6.974 1.342 3.360) 7.857 1.514 ( -0.853 -0.319 -1.310) 1.596 1.673 ( -1.440 -1.524 -0.041) 2.097 1.706 ( -6.373 -0.151 1.831) 6.633 1.832 ( -11.378 -2.720 -0.562) 11.712 1.900 ( -5.816 -1.356 -2.282) 6.393 1.978 ( -4.698 0.737 -1.533) 4.996 2.198 ( -5.044 -1.035 0.126) 5.151 2.253 ( -4.751 -2.931 -0.370) 5.594 2.469 ( 1.423 -0.524 15.668) 15.741 2.645 ( 3.139 1.247 3.260) 4.694 2.696 ( 7.655 6.166 -1.709) 9.977 2.965 ( 0.649 0.661 2.460) 2.629 3.100 ( -3.707 4.508 -1.152) 5.950 3.286 ( 2.041 0.541 1.009) 2.340 3.600 ( 3.189 0.266 -2.872) 4.299 4.141 ( 2.249 -0.591 -16.885) 17.045 5.605 ( -11.575 -1.899 -1.754) 11.860 5.695 ( -1.550 -1.887 -4.510) 5.129 5.841 ( 6.119 0.952 2.442) 6.656 5.984 ( 3.698 -0.354 -3.521) 5.119 6.285 ( 2.472 -4.557 10.894) 12.065 6.661 ( 11.235 1.498 -2.009) 11.511 ======================= Grid point 174 (60/129) ======================= q-point: (-0.17 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.318 ( -7.796 -0.396 9.371) 12.197 0.455 ( -4.454 5.475 8.363) 10.943 0.875 ( -8.541 4.780 6.235) 11.605 0.903 ( -5.977 4.011 1.044) 7.274 0.965 ( -2.530 0.650 -5.064) 5.698 1.211 ( 2.267 -5.453 8.378) 10.250 1.240 ( 1.139 -1.952 2.266) 3.200 1.356 ( -6.364 -1.607 2.959) 7.200 1.424 ( -12.369 -3.068 0.078) 12.744 1.545 ( -1.827 -0.354 -2.270) 2.935 1.602 ( -0.711 1.161 0.899) 1.632 1.763 ( -0.295 -2.526 -1.745) 3.084 1.830 ( 1.647 -2.571 -1.684) 3.487 1.972 ( 0.096 2.104 -1.589) 2.639 2.121 ( -6.425 -4.628 -0.319) 7.925 2.185 ( -4.727 -6.153 1.040) 7.828 2.500 ( 1.294 -0.290 14.165) 14.227 2.675 ( 2.098 5.065 5.500) 7.766 2.840 ( 10.150 7.799 -3.195) 13.193 2.971 ( -0.727 -0.928 0.417) 1.250 3.002 ( -2.225 3.441 -0.753) 4.166 3.327 ( 1.907 -0.769 0.908) 2.248 3.654 ( 2.036 -0.466 -2.902) 3.575 4.192 ( 2.174 -0.787 -17.463) 17.615 5.350 ( -11.832 -0.548 -0.678) 11.864 5.503 ( -18.676 -6.983 -9.516) 22.093 5.966 ( 5.225 0.281 3.844) 6.493 6.094 ( 5.069 1.194 -1.223) 5.349 6.373 ( 3.077 -4.376 11.161) 12.377 6.889 ( 14.146 8.771 -6.738) 17.956 ======================= Grid point 175 (61/129) ======================= q-point: (-0.08 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.264 ( -0.000 5.950 9.370) 11.100 0.341 ( -0.000 11.158 10.268) 15.163 0.622 ( -0.000 9.240 24.090) 25.802 0.863 ( -0.000 0.870 -5.062) 5.136 0.963 ( 0.000 -1.397 -12.684) 12.761 1.200 ( -0.000 2.348 0.703) 2.452 1.238 ( -0.000 0.307 -0.354) 0.469 1.312 ( 0.000 -4.083 1.638) 4.399 1.383 ( 0.000 -7.824 3.436) 8.545 1.584 ( 0.000 -10.000 13.625) 16.901 1.668 ( 0.000 -10.591 -1.310) 10.672 1.805 ( 0.000 -3.002 -4.074) 5.061 1.894 ( -0.000 2.023 1.812) 2.716 1.956 ( -0.000 0.000 0.261) 0.261 1.972 ( 0.000 -0.214 -0.137) 0.254 2.171 ( 0.000 -5.926 2.666) 6.498 2.519 ( 0.000 -2.154 11.316) 11.520 2.659 ( -0.000 6.745 6.171) 9.142 2.931 ( 0.000 -1.269 0.539) 1.379 2.963 ( -0.000 15.284 -11.793) 19.305 2.979 ( 0.000 -1.579 -0.640) 1.704 3.356 ( 0.000 -0.977 0.569) 1.130 3.683 ( 0.000 -1.735 -1.813) 2.509 4.222 ( 0.000 -0.374 -18.413) 18.417 5.208 ( -0.000 0.296 0.057) 0.301 5.218 ( -0.000 0.302 -0.197) 0.361 6.024 ( 0.000 -1.688 3.906) 4.255 6.140 ( -0.000 0.937 -0.611) 1.119 6.433 ( 0.000 -4.161 9.982) 10.815 7.019 ( -0.000 11.409 -14.216) 18.228 ======================= Grid point 178 (62/129) ======================= q-point: ( 0.17 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 1.374 0.000 3.416) 3.682 0.941 ( -1.045 -0.000 -1.937) 2.201 0.988 ( -4.315 -0.000 0.584) 4.355 1.042 ( 0.069 0.000 -1.669) 1.670 1.068 ( 4.392 0.000 -1.518) 4.647 1.103 ( 3.742 0.000 -4.241) 5.656 1.502 ( 6.205 0.000 7.922) 10.063 1.655 ( 2.087 0.000 -0.537) 2.155 1.680 ( -0.905 -0.000 1.697) 1.923 1.699 ( -0.732 -0.000 6.632) 6.673 1.818 ( 2.772 0.000 0.709) 2.861 1.961 ( -1.950 -0.000 -1.173) 2.275 2.198 ( 0.702 0.000 2.326) 2.430 2.232 ( 4.538 0.000 -0.294) 4.548 2.373 ( -5.374 -0.000 12.281) 13.405 2.482 ( -1.455 -0.000 0.460) 1.526 2.546 ( 8.312 0.000 3.287) 8.939 2.609 ( 12.962 0.000 0.670) 12.980 2.668 ( 4.284 0.000 -0.291) 4.294 2.845 ( -1.838 -0.000 2.002) 2.718 2.987 ( -3.783 -0.000 -1.657) 4.129 3.180 ( -2.037 -0.000 1.700) 2.654 3.486 ( -0.449 -0.000 -2.903) 2.938 4.064 ( -1.198 -0.000 -18.292) 18.332 5.290 ( -10.204 -0.000 0.558) 10.219 5.291 ( -10.845 -0.000 0.666) 10.865 6.055 ( 0.801 0.000 1.446) 1.654 6.088 ( 2.256 0.000 -0.866) 2.416 6.329 ( 3.359 0.000 7.069) 7.826 6.518 ( -1.980 -0.000 -0.072) 1.982 ======================= Grid point 179 (63/129) ======================= q-point: ( 0.25 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 2.665 0.021 1.717) 3.170 0.878 ( -3.595 -0.079 -1.341) 3.838 0.942 ( -2.302 -0.886 0.882) 2.619 1.008 ( -1.256 1.409 -0.252) 1.905 1.147 ( 3.270 0.813 -0.865) 3.478 1.217 ( 5.598 -1.390 -5.804) 8.183 1.604 ( 2.648 1.378 4.313) 5.246 1.623 ( -1.495 -0.723 3.748) 4.100 1.652 ( -2.725 0.044 2.700) 3.836 1.699 ( 0.649 -0.585 -0.689) 1.113 1.811 ( -4.068 6.183 2.092) 7.691 1.872 ( -5.076 -2.981 -0.291) 5.894 2.202 ( -0.727 -0.294 11.174) 11.202 2.271 ( -4.577 -2.373 8.187) 9.675 2.368 ( 7.664 1.959 -1.141) 7.992 2.474 ( 2.082 -0.377 0.963) 2.324 2.586 ( -1.032 -0.122 2.425) 2.638 2.778 ( 4.008 0.894 -0.558) 4.145 2.793 ( 3.843 0.172 -0.592) 3.892 2.869 ( 3.002 -1.354 0.869) 3.406 2.911 ( -2.598 0.281 -0.444) 2.650 3.155 ( 0.022 -0.819 2.019) 2.179 3.512 ( 2.572 -0.784 -2.927) 3.975 4.054 ( 0.117 -0.198 -18.577) 18.579 5.124 ( -5.854 0.037 0.376) 5.867 5.124 ( -6.135 0.029 0.298) 6.143 6.066 ( 0.417 -0.035 2.816) 2.847 6.086 ( -1.206 0.226 3.307) 3.527 6.397 ( 2.501 0.420 2.054) 3.263 6.468 ( -2.795 0.864 0.088) 2.927 ======================= Grid point 180 (64/129) ======================= q-point: ( 0.33 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( -1.331 0.588 0.387) 1.505 0.834 ( 2.164 -0.250 0.019) 2.179 0.888 ( -3.422 -0.973 1.749) 3.964 0.998 ( 1.405 1.656 -0.965) 2.376 1.160 ( -1.636 1.773 0.444) 2.453 1.317 ( 3.124 -0.967 -5.171) 6.118 1.561 ( -2.424 0.184 2.143) 3.241 1.574 ( -3.059 0.040 3.090) 4.348 1.676 ( -2.842 3.126 2.181) 4.754 1.682 ( 0.654 0.125 -0.018) 0.666 1.718 ( 0.643 -1.827 -1.487) 2.441 1.796 ( -4.016 -2.363 -1.412) 4.869 2.170 ( -3.187 -2.551 17.959) 18.417 2.242 ( 0.100 -2.018 6.752) 7.048 2.441 ( 1.345 0.384 -0.859) 1.641 2.551 ( -1.176 0.350 2.055) 2.393 2.558 ( 1.958 1.235 -1.963) 3.035 2.789 ( -2.104 0.078 -0.362) 2.137 2.819 ( 0.095 0.013 -0.485) 0.494 2.891 ( 2.382 2.082 1.356) 3.442 2.937 ( 4.264 1.579 -0.020) 4.547 3.196 ( 2.599 -0.715 0.562) 2.754 3.571 ( 1.971 -1.081 -2.412) 3.297 4.066 ( 0.806 -0.074 -18.081) 18.099 5.058 ( -0.284 -0.003 0.033) 0.286 5.060 ( -0.432 0.002 0.001) 0.432 6.062 ( -0.788 0.029 4.025) 4.102 6.073 ( 0.206 -0.001 2.594) 2.602 6.400 ( -3.588 0.024 0.355) 3.605 6.405 ( -1.638 0.002 0.231) 1.655 ======================= Grid point 181 (65/129) ======================= q-point: (-0.58 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( -2.195 -0.300 1.463) 2.655 0.816 ( -3.176 -2.285 3.397) 5.181 0.900 ( 2.189 0.174 -0.983) 2.406 1.037 ( 2.665 0.747 -2.219) 3.548 1.091 ( -4.058 -1.962 1.380) 4.714 1.330 ( -1.827 1.831 -5.891) 6.434 1.520 ( -2.239 -1.454 2.430) 3.610 1.541 ( -0.301 -1.286 2.506) 2.833 1.630 ( -1.748 1.483 -0.537) 2.354 1.674 ( 0.535 0.754 3.068) 3.204 1.718 ( -2.027 -1.433 -1.786) 3.058 1.794 ( 0.806 -3.622 -0.706) 3.777 2.125 ( -2.243 -1.921 7.037) 7.632 2.272 ( 1.792 0.587 14.594) 14.715 2.419 ( -3.392 0.270 -1.684) 3.797 2.515 ( -1.390 -0.335 1.511) 2.080 2.570 ( 0.719 -0.768 -0.633) 1.228 2.680 ( -8.011 -0.800 2.391) 8.399 2.787 ( -3.163 -0.559 -0.833) 3.318 3.010 ( 3.752 2.566 -0.107) 4.547 3.033 ( 11.163 4.742 -0.795) 12.154 3.235 ( 1.284 0.882 -0.371) 1.601 3.582 ( -1.087 0.424 -1.656) 2.026 4.081 ( 0.700 0.428 -17.363) 17.383 5.116 ( 6.287 -0.190 -0.105) 6.291 5.119 ( 6.413 -0.107 -0.199) 6.417 6.059 ( 0.325 -0.302 2.770) 2.806 6.073 ( -0.224 0.142 1.566) 1.588 6.330 ( -4.483 -2.301 0.589) 5.074 6.336 ( -5.058 -1.539 0.667) 5.329 ======================= Grid point 182 (66/129) ======================= q-point: (-0.50 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( -1.694 -1.948 2.108) 3.333 0.778 ( -3.724 -5.163 4.352) 7.711 0.919 ( -0.184 -0.789 -1.430) 1.643 1.027 ( -3.018 -1.509 -0.232) 3.382 1.089 ( 1.074 -2.015 -2.649) 3.497 1.239 ( -4.503 3.749 -5.001) 7.704 1.481 ( -3.143 -1.229 3.843) 5.114 1.566 ( 0.891 -1.527 3.523) 3.942 1.604 ( -0.535 -1.812 -0.503) 1.955 1.672 ( 0.081 0.101 1.522) 1.527 1.686 ( -1.712 0.214 0.856) 1.926 1.816 ( -1.081 -3.410 -0.376) 3.597 2.096 ( -2.094 -0.232 1.357) 2.506 2.268 ( -2.694 1.910 3.985) 5.175 2.368 ( -0.277 -1.207 8.404) 8.495 2.498 ( -5.400 -0.758 2.724) 6.095 2.516 ( -3.593 -1.967 2.129) 4.616 2.603 ( 1.155 -0.492 -0.213) 1.274 2.694 ( -6.194 0.613 -1.069) 6.316 3.039 ( 0.913 3.922 2.178) 4.578 3.198 ( 7.149 5.116 -1.961) 9.007 3.245 ( 0.883 1.506 -0.442) 1.801 3.546 ( -0.979 1.568 -1.517) 2.392 4.090 ( 0.602 0.652 -16.929) 16.953 5.305 ( 11.822 0.422 -0.063) 11.829 5.313 ( 13.326 0.706 -0.205) 13.346 6.042 ( -3.182 -0.159 -0.846) 3.296 6.064 ( -1.961 -0.101 -0.768) 2.109 6.218 ( -5.622 -2.678 4.363) 7.603 6.303 ( -0.743 -6.395 1.592) 6.632 ======================= Grid point 183 (67/129) ======================= q-point: (-0.42 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( -8.778 -6.063 3.520) 11.234 0.719 ( -2.343 1.866 3.599) 4.683 0.915 ( -1.508 -3.162 -0.819) 3.597 0.983 ( -2.222 -1.779 -2.926) 4.082 1.076 ( -2.675 -1.237 -2.960) 4.177 1.171 ( -0.321 1.711 -2.318) 2.899 1.391 ( -5.506 1.554 6.564) 8.707 1.567 ( -1.280 0.094 2.660) 2.954 1.611 ( -0.837 -2.240 0.558) 2.456 1.628 ( -3.256 0.390 2.257) 3.981 1.725 ( 2.318 -2.948 -1.496) 4.038 1.800 ( -1.211 -3.950 -0.091) 4.133 2.023 ( -5.596 0.242 0.366) 5.613 2.155 ( -8.288 -1.308 -0.014) 8.391 2.327 ( -7.861 -2.118 2.810) 8.612 2.383 ( -5.293 -1.047 5.255) 7.532 2.468 ( -4.259 0.662 6.724) 7.987 2.598 ( 3.571 3.026 -0.211) 4.685 2.661 ( 3.494 2.339 0.060) 4.205 3.009 ( -0.860 3.865 4.306) 5.850 3.221 ( -1.003 2.793 -2.714) 4.022 3.274 ( 1.857 2.282 0.676) 3.018 3.551 ( 2.174 0.818 -2.150) 3.165 4.103 ( 1.088 0.148 -16.768) 16.804 5.552 ( 12.507 1.722 0.246) 12.627 5.591 ( 13.227 2.077 -0.735) 13.409 5.903 ( -10.173 -1.462 -1.437) 10.378 5.978 ( -5.815 -2.591 -2.727) 6.926 6.190 ( 0.158 -2.878 7.888) 8.398 6.412 ( 7.999 -5.738 0.141) 9.845 ======================= Grid point 184 (68/129) ======================= q-point: (-0.33 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( -9.544 -0.208 5.304) 10.921 0.635 ( -4.131 4.264 3.821) 7.061 0.897 ( -1.367 -1.817 -0.515) 2.331 0.955 ( -2.073 -2.721 -7.275) 8.039 1.075 ( 0.016 -5.572 1.599) 5.797 1.148 ( -2.288 -0.297 -0.207) 2.317 1.266 ( -5.151 2.715 7.738) 9.684 1.512 ( -4.826 1.066 -1.132) 5.070 1.522 ( -3.603 2.831 3.175) 5.575 1.640 ( 0.449 -3.519 1.562) 3.876 1.704 ( -3.222 -0.546 0.859) 3.379 1.806 ( -11.120 -1.911 0.953) 11.323 1.884 ( -4.105 -0.959 -2.716) 5.014 1.980 ( -5.374 -0.480 -0.191) 5.399 2.188 ( -7.638 -0.764 -0.560) 7.696 2.210 ( -7.008 -3.708 0.022) 7.929 2.475 ( 2.096 1.149 15.769) 15.949 2.661 ( 3.422 1.524 1.771) 4.143 2.764 ( 8.567 4.874 -2.725) 10.226 2.979 ( -0.338 1.739 3.876) 4.262 3.144 ( -4.814 2.617 -1.969) 5.822 3.290 ( 0.918 0.163 1.598) 1.850 3.603 ( 2.880 0.187 -3.084) 4.224 4.134 ( 1.826 -0.683 -16.793) 16.905 5.585 ( -11.903 -1.381 -1.670) 12.099 5.669 ( -6.695 -2.245 -4.656) 8.459 5.859 ( 7.292 1.784 2.831) 8.023 5.973 ( 5.917 -1.286 -0.578) 6.083 6.237 ( 2.697 -3.328 10.391) 11.239 6.668 ( 15.081 -0.230 -4.083) 15.625 ======================= Grid point 185 (69/129) ======================= q-point: (-0.25 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.364 ( -0.285 7.182 5.347) 8.958 0.536 ( -1.167 7.791 7.014) 10.548 0.885 ( -1.323 -0.393 -0.831) 1.611 0.931 ( -1.800 -1.396 -7.006) 7.367 1.011 ( -8.551 4.617 3.642) 10.378 1.132 ( -0.271 -7.000 9.621) 11.902 1.208 ( 0.506 -2.072 4.191) 4.702 1.368 ( -7.042 3.039 1.149) 7.756 1.413 ( -12.409 0.593 0.774) 12.447 1.519 ( -3.473 -1.259 -1.236) 3.895 1.642 ( -1.644 2.992 0.798) 3.506 1.737 ( -1.904 -1.483 -0.423) 2.450 1.778 ( 1.603 -5.521 0.968) 5.830 1.989 ( -0.229 0.458 -1.845) 1.915 2.079 ( -6.636 -2.662 -1.059) 7.228 2.114 ( -3.743 -4.956 -0.863) 6.270 2.510 ( 1.884 1.392 15.682) 15.856 2.723 ( 3.991 2.746 4.476) 6.596 2.898 ( 5.270 1.874 -3.064) 6.377 2.966 ( -1.633 1.068 1.605) 2.527 3.043 ( -0.384 2.665 -2.527) 3.693 3.313 ( 0.930 -1.476 1.585) 2.357 3.652 ( 1.993 0.171 -4.054) 4.521 4.179 ( 1.956 -1.259 -17.266) 17.422 5.344 ( -10.812 -0.465 -0.604) 10.838 5.433 ( -16.496 -4.542 -4.856) 17.786 5.984 ( 5.029 2.151 4.129) 6.854 6.096 ( 4.359 -0.703 -0.160) 4.418 6.327 ( 3.560 -3.295 11.854) 12.808 6.969 ( 15.100 4.562 -9.825) 18.584 ======================= Grid point 186 (70/129) ======================= q-point: (-0.17 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( -0.000 7.473 5.103) 9.049 0.495 ( -0.000 13.549 6.305) 14.944 0.759 ( -0.000 11.916 16.917) 20.693 0.876 ( -0.000 1.141 -3.667) 3.840 0.944 ( 0.000 -1.641 -10.111) 10.243 1.224 ( 0.000 -13.328 17.607) 22.083 1.241 ( -0.000 3.706 -0.100) 3.707 1.244 ( -0.000 1.341 -0.068) 1.343 1.254 ( 0.000 -5.371 1.712) 5.637 1.536 ( 0.000 -5.145 -2.254) 5.617 1.594 ( -0.000 1.800 2.482) 3.066 1.758 ( 0.000 -4.522 -2.153) 5.009 1.884 ( 0.000 -4.638 1.044) 4.754 1.956 ( 0.000 -0.116 0.222) 0.251 1.968 ( 0.000 -0.339 -0.098) 0.352 2.110 ( 0.000 -3.030 -2.058) 3.663 2.521 ( -0.000 1.447 14.601) 14.672 2.748 ( -0.000 7.166 6.955) 9.986 2.909 ( 0.000 -2.260 0.491) 2.313 2.952 ( 0.000 -2.835 -0.556) 2.889 3.079 ( -0.000 5.246 -10.307) 11.565 3.337 ( 0.000 -2.146 1.294) 2.505 3.673 ( -0.000 0.042 -4.179) 4.179 4.212 ( 0.000 -1.338 -17.917) 17.966 5.213 ( -0.000 0.509 0.087) 0.516 5.223 ( -0.000 0.518 -0.170) 0.545 6.024 ( -0.000 1.192 4.900) 5.043 6.143 ( 0.000 -0.357 -0.193) 0.406 6.387 ( 0.000 -3.484 11.554) 12.068 7.121 ( -0.000 5.479 -15.852) 16.772 ======================= Grid point 191 (71/129) ======================= q-point: ( 0.25 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( -2.767 -0.000 0.341) 2.788 0.832 ( 4.049 0.000 0.219) 4.054 0.881 ( -3.572 -0.000 1.668) 3.943 1.008 ( 1.052 0.000 -1.614) 1.926 1.174 ( -2.451 -0.000 0.390) 2.482 1.310 ( 4.000 0.000 -4.969) 6.379 1.563 ( -2.868 -0.000 2.027) 3.512 1.574 ( -3.435 -0.000 3.872) 5.176 1.682 ( 1.581 0.000 -0.065) 1.582 1.691 ( -3.152 -0.000 0.272) 3.164 1.721 ( -0.603 -0.000 -0.708) 0.930 1.772 ( -4.482 -0.000 -1.048) 4.603 2.153 ( -3.226 -0.000 16.593) 16.903 2.231 ( 1.131 0.000 8.654) 8.728 2.442 ( 0.987 0.000 -0.718) 1.221 2.552 ( -2.145 -0.000 2.243) 3.103 2.567 ( 2.195 0.000 -2.711) 3.488 2.790 ( -2.217 -0.000 -0.054) 2.218 2.819 ( -0.023 -0.000 -0.331) 0.332 2.905 ( 3.250 0.000 1.178) 3.457 2.948 ( 4.504 0.000 -0.031) 4.504 3.191 ( 3.073 0.000 0.568) 3.126 3.564 ( 2.265 0.000 -2.378) 3.284 4.066 ( 0.929 0.000 -18.115) 18.139 5.058 ( -0.328 -0.000 0.032) 0.330 5.060 ( -0.498 -0.000 -0.002) 0.498 6.062 ( -0.909 -0.000 4.025) 4.126 6.073 ( 0.236 0.000 2.589) 2.600 6.400 ( -4.145 -0.000 0.356) 4.160 6.405 ( -1.889 -0.000 0.236) 1.903 ======================= Grid point 192 (72/129) ======================= q-point: (-0.67 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( -3.805 -0.454 1.704) 4.193 0.801 ( -3.858 -0.487 3.805) 5.441 0.902 ( 2.448 0.072 -1.241) 2.745 1.042 ( 1.886 0.191 -3.029) 3.573 1.071 ( -5.607 -0.977 1.808) 5.972 1.348 ( -0.717 0.910 -6.154) 6.262 1.506 ( -2.910 -0.711 2.426) 3.855 1.529 ( -0.664 -0.593 2.790) 2.928 1.653 ( -2.648 1.635 0.806) 3.215 1.680 ( 1.538 0.035 0.328) 1.573 1.710 ( -1.574 0.440 -0.714) 1.783 1.753 ( 0.920 -2.813 -1.522) 3.328 2.111 ( -1.125 -0.560 7.165) 7.274 2.278 ( 3.001 0.221 16.349) 16.623 2.418 ( -3.906 -0.133 -2.614) 4.702 2.512 ( -1.547 -0.170 2.118) 2.628 2.562 ( -0.244 -0.407 -1.947) 2.004 2.676 ( -8.035 -0.096 2.725) 8.485 2.782 ( -3.392 -0.218 -0.791) 3.490 3.032 ( 3.872 0.968 0.050) 3.992 3.076 ( 11.211 1.918 -1.137) 11.431 3.242 ( 1.784 0.265 -0.769) 1.960 3.585 ( -0.332 0.031 -1.321) 1.362 4.085 ( 0.862 0.150 -17.241) 17.263 5.114 ( 6.340 -0.076 -0.171) 6.343 5.118 ( 6.459 -0.041 -0.282) 6.465 6.057 ( 0.414 -0.081 2.661) 2.694 6.074 ( -0.190 0.056 1.378) 1.392 6.308 ( -5.272 -0.994 0.750) 5.417 6.325 ( -6.085 -0.444 0.388) 6.113 ======================= Grid point 193 (73/129) ======================= q-point: (-0.58 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( -5.185 -5.489 4.278) 8.678 0.762 ( -0.835 0.262 3.940) 4.036 0.912 ( -1.377 -0.365 -0.761) 1.615 1.007 ( -2.327 -1.528 1.528) 3.176 1.065 ( -0.002 -1.605 -4.821) 5.081 1.277 ( -4.471 2.377 -5.846) 7.734 1.461 ( -2.500 -1.843 2.918) 4.262 1.555 ( 2.130 -0.495 2.776) 3.534 1.597 ( -2.168 0.595 2.099) 3.076 1.674 ( -1.207 0.706 -0.179) 1.410 1.697 ( -0.239 0.836 0.492) 0.999 1.776 ( -0.575 -2.884 -1.172) 3.166 2.096 ( -1.479 0.060 1.728) 2.275 2.291 ( -4.451 1.825 1.155) 4.948 2.351 ( 0.640 -1.323 11.609) 11.702 2.476 ( -9.847 -1.987 3.585) 10.667 2.506 ( 0.518 -0.417 1.631) 1.761 2.603 ( 1.427 0.285 -0.608) 1.577 2.697 ( -4.638 -0.013 -1.315) 4.821 3.076 ( 1.173 2.119 2.265) 3.316 3.246 ( 5.269 2.586 -2.589) 6.415 3.260 ( 1.661 1.073 -0.734) 2.109 3.562 ( -1.002 0.954 -0.983) 1.698 4.096 ( 0.495 0.380 -16.649) 16.660 5.309 ( 12.329 0.266 -0.209) 12.334 5.321 ( 14.204 0.462 -0.438) 14.218 6.045 ( -3.376 0.582 -1.300) 3.664 6.062 ( -2.463 -0.225 -1.431) 2.858 6.194 ( -5.391 -1.150 3.753) 6.669 6.234 ( -2.226 -4.684 2.521) 5.766 ======================= Grid point 194 (74/129) ======================= q-point: (-0.50 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( -3.975 -3.107 3.999) 6.438 0.742 ( -1.034 1.888 3.722) 4.299 0.876 ( -2.680 -3.164 0.677) 4.201 0.966 ( -2.582 -0.759 -1.893) 3.290 1.055 ( -2.703 -2.570 -5.102) 6.320 1.186 ( -2.713 0.994 -2.525) 3.837 1.407 ( -3.998 0.712 5.366) 6.729 1.545 ( -1.524 -2.589 5.948) 6.663 1.618 ( 0.916 1.940 -0.372) 2.177 1.631 ( -2.558 0.377 -0.612) 2.657 1.696 ( 1.017 -1.576 -0.314) 1.901 1.764 ( -1.813 -2.235 -0.487) 2.919 2.029 ( -4.921 0.621 0.439) 4.979 2.138 ( -10.046 -1.303 -1.011) 10.181 2.298 ( -7.810 -2.252 3.040) 8.678 2.371 ( -4.982 -0.938 5.442) 7.437 2.472 ( -2.247 0.164 7.037) 7.389 2.630 ( 3.061 2.189 -0.306) 3.776 2.689 ( 4.786 1.963 -0.264) 5.180 3.052 ( -1.606 3.016 4.617) 5.744 3.242 ( -1.462 0.951 -2.707) 3.220 3.300 ( 0.380 1.792 0.126) 1.836 3.560 ( 1.519 0.566 -1.860) 2.467 4.104 ( 0.666 0.127 -16.545) 16.559 5.573 ( 13.352 1.559 0.070) 13.443 5.615 ( 13.038 1.836 -1.125) 13.215 5.889 ( -10.095 -0.766 -0.761) 10.153 5.945 ( -7.806 -2.690 -2.286) 8.567 6.164 ( 0.281 -1.424 6.341) 6.505 6.346 ( 10.113 -4.856 0.089) 11.219 ======================= Grid point 195 (75/129) ======================= q-point: (-0.42 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( -3.174 5.758 2.454) 7.018 0.686 ( -2.450 4.007 4.029) 6.188 0.862 ( -1.016 -3.880 0.092) 4.012 0.926 ( -2.211 -2.460 -6.370) 7.178 1.015 ( -2.042 -3.513 -0.036) 4.064 1.137 ( -3.644 -1.664 -1.406) 4.245 1.302 ( -4.510 3.308 8.428) 10.115 1.528 ( -4.865 1.747 -1.292) 5.328 1.544 ( -1.920 -1.835 5.340) 5.964 1.616 ( -0.624 1.827 1.133) 2.238 1.689 ( -2.187 -1.945 -0.286) 2.941 1.774 ( -3.651 -3.390 1.379) 5.169 1.883 ( -8.564 0.381 -1.798) 8.759 1.967 ( -4.960 -1.388 0.154) 5.153 2.170 ( -7.295 -2.706 0.497) 7.797 2.181 ( -9.283 -0.407 -1.111) 9.358 2.491 ( 2.236 1.259 15.448) 15.660 2.681 ( 3.167 1.623 1.047) 3.709 2.812 ( 7.666 3.099 -3.539) 8.994 3.005 ( -0.608 2.375 5.064) 5.627 3.164 ( -5.776 0.915 -2.483) 6.353 3.289 ( -0.409 -0.417 2.117) 2.196 3.605 ( 2.771 0.069 -3.296) 4.307 4.126 ( 1.358 -0.598 -16.747) 16.813 5.572 ( -12.261 -0.833 -1.696) 12.406 5.645 ( -10.123 -1.512 -4.390) 11.137 5.880 ( 8.693 1.587 3.083) 9.359 5.955 ( 7.017 -1.642 2.076) 7.499 6.205 ( 2.936 -2.008 8.823) 9.513 6.659 ( 18.105 -1.078 -5.293) 18.893 ======================= Grid point 196 (76/129) ======================= q-point: (-0.33 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 1.137 8.580 0.137) 8.656 0.636 ( 2.243 8.197 5.587) 10.170 0.863 ( -1.235 -3.221 -2.976) 4.556 0.910 ( -0.728 -1.267 -6.776) 6.932 1.016 ( -2.879 -4.591 2.448) 5.946 1.051 ( -4.451 -4.741 5.009) 8.208 1.217 ( -1.365 3.319 8.623) 9.340 1.401 ( -7.765 1.021 -0.677) 7.861 1.435 ( -8.007 3.794 1.851) 9.052 1.543 ( -8.017 4.551 0.700) 9.245 1.642 ( 0.219 -2.795 3.472) 4.463 1.707 ( 2.406 -4.622 1.095) 5.325 1.747 ( -4.956 1.835 0.524) 5.311 1.983 ( 0.244 -1.318 -1.643) 2.121 2.046 ( -7.222 -2.985 0.236) 7.818 2.070 ( -1.756 -2.479 -3.346) 4.520 2.527 ( 1.991 1.231 16.165) 16.334 2.745 ( 4.404 1.207 2.690) 5.300 2.894 ( 0.819 -1.551 -1.651) 2.409 2.995 ( -4.681 2.522 2.004) 5.682 3.067 ( 2.902 1.832 -2.655) 4.339 3.292 ( 0.032 -1.842 2.149) 2.831 3.657 ( 2.432 0.532 -5.034) 5.616 4.163 ( 1.595 -1.367 -17.219) 17.346 5.339 ( -9.890 -0.245 -0.543) 9.908 5.392 ( -14.164 -2.315 -2.763) 14.615 6.010 ( 4.486 1.908 4.202) 6.436 6.080 ( 4.028 -1.873 1.401) 4.658 6.296 ( 4.117 -1.769 11.215) 12.077 7.006 ( 15.195 1.848 -10.380) 18.494 ======================= Grid point 197 (77/129) ======================= q-point: (-0.25 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( -0.000 7.336 1.610) 7.511 0.653 ( -0.000 12.120 3.769) 12.692 0.854 ( -0.000 0.653 3.325) 3.389 0.888 ( -0.000 0.902 -2.146) 2.328 0.928 ( -0.000 0.087 -5.387) 5.387 1.094 ( 0.000 -8.888 13.098) 15.829 1.209 ( 0.000 -0.212 7.555) 7.558 1.254 ( -0.000 1.074 0.387) 1.142 1.302 ( -0.000 5.463 -0.840) 5.527 1.482 ( 0.000 -1.830 -1.343) 2.270 1.648 ( -0.000 4.258 2.055) 4.728 1.701 ( 0.000 -3.905 0.525) 3.941 1.800 ( 0.000 -7.850 2.259) 8.168 1.952 ( 0.000 -0.508 0.217) 0.552 1.965 ( 0.000 -0.192 -0.100) 0.217 2.088 ( 0.000 -1.663 -5.527) 5.772 2.541 ( -0.000 1.534 15.760) 15.835 2.822 ( -0.000 4.970 6.137) 7.896 2.878 ( 0.000 -2.719 0.420) 2.752 2.913 ( 0.000 -3.457 -0.430) 3.483 3.121 ( -0.000 2.491 -6.475) 6.937 3.308 ( 0.000 -2.557 1.940) 3.209 3.680 ( -0.000 1.014 -6.113) 6.196 4.192 ( 0.000 -1.766 -17.631) 17.719 5.220 ( -0.000 0.583 0.127) 0.597 5.230 ( -0.000 0.591 -0.132) 0.606 6.042 ( -0.000 1.480 5.047) 5.259 6.132 ( 0.000 -1.528 0.318) 1.561 6.353 ( 0.000 -2.036 12.041) 12.212 7.164 ( -0.000 2.083 -14.046) 14.199 ======================= Grid point 204 (78/129) ======================= q-point: (-0.67 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( -5.637 -0.000 5.217) 7.680 0.765 ( -0.496 -0.000 3.851) 3.883 0.910 ( -1.873 -0.000 -0.431) 1.922 0.997 ( -1.613 -0.000 2.053) 2.611 1.055 ( -0.906 -0.000 -5.579) 5.652 1.292 ( -4.459 -0.000 -6.479) 7.865 1.448 ( -2.518 -0.000 2.911) 3.849 1.552 ( 2.803 0.000 1.949) 3.414 1.604 ( -3.236 -0.000 3.985) 5.134 1.684 ( -0.734 -0.000 -0.160) 0.751 1.699 ( -0.271 -0.000 -0.461) 0.535 1.757 ( -0.218 -0.000 -1.805) 1.818 2.096 ( -1.286 -0.000 1.936) 2.324 2.305 ( -6.934 -0.000 -3.754) 7.885 2.341 ( 3.029 0.000 16.848) 17.118 2.463 ( -10.065 -0.000 3.397) 10.622 2.503 ( 0.369 0.000 1.713) 1.752 2.606 ( 1.689 0.000 -0.676) 1.819 2.697 ( -4.219 -0.000 -1.412) 4.449 3.089 ( 1.276 0.000 2.287) 2.619 3.259 ( 2.002 0.000 -2.524) 3.221 3.269 ( 4.431 0.000 -1.145) 4.577 3.568 ( -0.967 -0.000 -0.772) 1.237 4.098 ( 0.460 0.000 -16.551) 16.558 5.310 ( 12.529 0.000 -0.261) 12.532 5.324 ( 14.563 0.000 -0.528) 14.573 6.051 ( -3.156 -0.000 -1.460) 3.477 6.059 ( -3.011 -0.000 -1.931) 3.577 6.195 ( -4.744 -0.000 2.940) 5.581 6.196 ( -3.295 -0.000 3.703) 4.957 ======================= Grid point 206 (79/129) ======================= q-point: (-0.58 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 0.916 -0.650 3.853) 4.013 0.761 ( -0.011 1.001 3.826) 3.955 0.845 ( -4.292 -1.597 1.843) 4.936 0.972 ( -1.875 1.799 -0.855) 2.736 1.015 ( -2.913 -3.547 -6.167) 7.688 1.197 ( -4.504 0.621 -3.120) 5.515 1.407 ( -1.984 -0.310 4.030) 4.503 1.525 ( -3.776 -0.703 7.881) 8.767 1.625 ( 2.916 0.017 -1.565) 3.310 1.653 ( -2.790 2.064 -0.937) 3.595 1.682 ( -0.419 -1.046 0.296) 1.165 1.745 ( -1.141 -0.893 -0.949) 1.731 2.035 ( -4.456 0.288 0.689) 4.518 2.126 ( -11.631 -0.620 -1.655) 11.764 2.278 ( -7.839 -0.906 2.673) 8.332 2.363 ( -4.747 -0.428 5.775) 7.488 2.473 ( -0.931 0.036 7.481) 7.539 2.649 ( 2.651 0.870 -0.286) 2.805 2.705 ( 5.735 0.665 -0.463) 5.792 3.078 ( -1.841 1.152 4.680) 5.159 3.248 ( -1.646 0.220 -2.473) 2.979 3.314 ( -0.725 0.599 -0.316) 0.992 3.565 ( 1.047 0.198 -1.699) 2.005 4.106 ( 0.419 0.050 -16.423) 16.429 5.587 ( 14.114 0.662 -0.028) 14.129 5.632 ( 12.881 0.755 -1.400) 12.979 5.885 ( -9.925 0.016 0.132) 9.926 5.919 ( -9.366 -1.390 -2.461) 9.784 6.154 ( 0.120 -0.349 5.402) 5.414 6.303 ( 11.670 -1.986 0.053) 11.838 ======================= Grid point 207 (80/129) ======================= q-point: (-0.50 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 0.951 6.625 -0.396) 6.705 0.725 ( -2.028 2.284 3.673) 4.777 0.808 ( -0.736 -4.788 2.257) 5.344 0.906 ( -2.890 -0.107 -7.011) 7.584 0.988 ( -2.356 -1.687 -1.221) 3.145 1.112 ( -4.763 -2.065 -1.002) 5.287 1.347 ( -2.956 4.051 7.858) 9.322 1.491 ( -1.510 -5.273 8.032) 9.726 1.556 ( -4.852 2.876 -0.972) 5.724 1.642 ( -2.152 -2.371 -1.183) 3.414 1.681 ( -0.439 3.806 0.941) 3.945 1.738 ( -0.428 -2.100 0.754) 2.271 1.875 ( -11.880 -1.991 0.026) 12.045 1.955 ( -3.517 -0.363 -0.835) 3.633 2.146 ( -6.858 -1.299 0.689) 7.014 2.178 ( -10.011 -0.084 -1.621) 10.142 2.503 ( 2.304 0.774 15.447) 15.637 2.697 ( 2.833 1.026 0.809) 3.120 2.840 ( 6.333 1.568 -3.957) 7.630 3.031 ( -0.491 1.692 5.649) 5.917 3.170 ( -6.452 0.135 -2.690) 6.992 3.282 ( -1.380 -0.549 2.426) 2.845 3.605 ( 2.794 0.004 -3.438) 4.430 4.120 ( 0.992 -0.350 -16.750) 16.783 5.564 ( -12.478 -0.381 -1.746) 12.605 5.632 ( -12.016 -0.691 -4.201) 12.747 5.895 ( 9.641 0.995 3.405) 10.273 5.937 ( 7.405 -1.204 3.754) 8.389 6.188 ( 3.086 -0.924 7.463) 8.129 6.646 ( 20.124 -0.869 -5.936) 21.000 ======================= Grid point 208 (81/129) ======================= q-point: (-0.42 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( -0.502 7.101 -1.457) 7.267 0.709 ( 2.257 2.656 1.239) 3.699 0.835 ( -0.076 -0.576 -1.434) 1.547 0.886 ( 0.380 -3.550 -3.479) 4.985 0.945 ( -2.700 -3.843 1.118) 4.827 1.015 ( -6.347 -2.636 -0.100) 6.873 1.271 ( -1.109 5.372 10.238) 11.615 1.408 ( -7.931 0.660 0.391) 7.968 1.478 ( -5.165 1.476 2.917) 6.113 1.569 ( -3.841 -1.491 3.509) 5.412 1.627 ( -4.001 1.271 2.647) 4.962 1.678 ( -0.533 1.088 0.587) 1.346 1.767 ( -1.223 0.844 0.527) 1.577 1.958 ( 1.468 -2.783 -2.351) 3.928 2.017 ( -6.027 -1.464 0.285) 6.209 2.045 ( -3.976 -1.947 -2.171) 4.931 2.539 ( 1.741 0.793 16.129) 16.242 2.755 ( 3.756 0.558 1.740) 4.177 2.874 ( -1.253 -1.410 -1.054) 2.161 3.011 ( -8.025 0.268 0.900) 8.080 3.094 ( 5.647 2.385 -1.170) 6.240 3.271 ( -0.485 -1.554 2.575) 3.047 3.663 ( 2.879 0.458 -5.597) 6.311 4.148 ( 1.254 -1.045 -17.302) 17.379 5.337 ( -9.243 -0.082 -0.503) 9.257 5.373 ( -12.623 -1.024 -1.888) 12.804 6.028 ( 3.805 1.062 4.334) 5.864 6.055 ( 3.683 -1.943 3.359) 5.350 6.283 ( 4.894 -0.521 9.819) 10.984 7.019 ( 15.269 0.587 -10.374) 18.469 ======================= Grid point 209 (82/129) ======================= q-point: (-0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( -0.000 6.387 0.092) 6.387 0.781 ( -0.000 8.821 1.966) 9.037 0.796 ( 0.000 -7.029 -5.594) 8.984 0.897 ( -0.000 0.518 -0.987) 1.115 0.930 ( 0.000 -0.898 -2.361) 2.526 0.981 ( 0.000 -9.847 6.593) 11.850 1.254 ( -0.000 5.717 12.477) 13.724 1.269 ( -0.000 1.386 1.058) 1.743 1.367 ( -0.000 5.027 -1.308) 5.194 1.510 ( -0.000 6.099 0.506) 6.120 1.611 ( 0.000 -6.462 6.133) 8.909 1.714 ( 0.000 -2.845 0.321) 2.863 1.738 ( -0.000 3.014 1.552) 3.390 1.944 ( 0.000 -0.771 0.289) 0.823 1.964 ( 0.000 -0.049 -0.193) 0.199 2.054 ( 0.000 -4.316 -5.777) 7.211 2.555 ( -0.000 0.754 16.406) 16.424 2.846 ( 0.000 -2.461 0.341) 2.485 2.867 ( -0.000 2.654 4.528) 5.248 2.872 ( 0.000 -3.185 -0.289) 3.198 3.150 ( -0.000 2.359 -3.955) 4.605 3.279 ( 0.000 -2.207 2.431) 3.283 3.693 ( -0.000 0.992 -7.005) 7.075 4.171 ( 0.000 -1.597 -17.628) 17.700 5.226 ( -0.000 0.501 0.166) 0.528 5.237 ( -0.000 0.506 -0.094) 0.515 6.056 ( -0.000 0.777 5.154) 5.213 6.108 ( 0.000 -2.358 2.149) 3.190 6.339 ( 0.000 -0.292 11.046) 11.049 7.179 ( -0.000 0.706 -12.730) 12.750 ======================= Grid point 218 (83/129) ======================= q-point: (-0.58 0.42 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 3.712 0.000 -1.480) 3.996 0.740 ( -5.201 -0.000 3.532) 6.287 0.768 ( 0.166 0.000 2.333) 2.339 0.914 ( -3.321 -0.000 -10.115) 10.647 0.972 ( -0.858 -0.000 2.203) 2.364 1.098 ( -5.618 -0.000 -0.863) 5.684 1.384 ( -0.584 -0.000 5.187) 5.220 1.445 ( -3.398 -0.000 11.365) 11.862 1.593 ( -5.775 -0.000 -1.071) 5.873 1.602 ( -1.723 -0.000 -0.597) 1.823 1.719 ( 2.903 0.000 0.537) 2.952 1.724 ( -0.707 -0.000 0.180) 0.729 1.854 ( -14.213 -0.000 0.730) 14.232 1.954 ( -3.133 -0.000 -1.228) 3.365 2.138 ( -6.527 -0.000 0.741) 6.569 2.177 ( -10.222 -0.000 -1.870) 10.391 2.508 ( 2.330 0.000 15.515) 15.689 2.704 ( 2.677 0.000 0.765) 2.784 2.849 ( 5.795 0.000 -4.080) 7.087 3.041 ( -0.445 -0.000 5.812) 5.829 3.170 ( -6.705 -0.000 -2.745) 7.245 3.278 ( -1.714 -0.000 2.527) 3.053 3.605 ( 2.820 0.000 -3.485) 4.483 4.118 ( 0.854 0.000 -16.759) 16.781 5.562 ( -12.546 -0.000 -1.768) 12.670 5.628 ( -12.631 -0.000 -4.142) 13.292 5.902 ( 10.083 0.000 3.602) 10.707 5.929 ( 7.369 0.000 4.257) 8.510 6.182 ( 3.136 0.000 6.962) 7.636 6.641 ( 20.848 0.000 -6.142) 21.734 ======================= Grid point 220 (84/129) ======================= q-point: (-0.50 0.42 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( -2.168 4.922 0.793) 5.436 0.705 ( -0.505 -2.044 -3.225) 3.851 0.801 ( 2.069 -3.654 1.876) 4.599 0.880 ( 0.148 1.451 -6.558) 6.718 0.931 ( -3.161 0.569 0.509) 3.252 0.984 ( -5.966 -2.092 -0.264) 6.328 1.343 ( -1.311 6.268 9.219) 11.225 1.406 ( -5.433 -2.518 3.088) 6.738 1.454 ( -3.622 -2.612 7.696) 8.898 1.575 ( -9.821 1.366 0.853) 9.952 1.624 ( 1.552 -0.677 0.534) 1.776 1.721 ( -0.656 3.519 1.613) 3.926 1.764 ( 1.389 -1.097 -0.286) 1.793 1.928 ( 0.278 -1.590 -2.661) 3.112 2.010 ( -5.869 0.127 0.294) 5.878 2.024 ( -5.332 -1.327 -0.845) 5.559 2.545 ( 1.481 0.292 15.986) 16.057 2.759 ( 3.133 0.133 1.428) 3.445 2.862 ( -2.365 -0.504 -0.860) 2.566 3.010 ( -8.332 -0.141 0.151) 8.335 3.116 ( 5.821 1.026 -0.347) 5.921 3.258 ( -0.680 -0.618 2.838) 2.983 3.667 ( 3.131 0.171 -5.824) 6.614 4.139 ( 1.052 -0.391 -17.396) 17.433 5.337 ( -8.917 -0.014 -0.484) 8.930 5.365 ( -11.896 -0.285 -1.560) 12.001 6.036 ( 3.393 0.292 4.417) 5.577 6.038 ( 3.376 -0.784 4.635) 5.788 6.280 ( 5.462 -0.057 8.852) 10.401 7.023 ( 15.351 0.114 -10.324) 18.501 ======================= Grid point 221 (85/129) ======================= q-point: (-0.42 0.42 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( -0.000 4.974 1.000) 5.074 0.721 ( 0.000 -4.744 -5.096) 6.962 0.862 ( -0.000 4.667 0.711) 4.720 0.868 ( 0.000 -7.903 3.239) 8.541 0.901 ( -0.000 0.072 -0.293) 0.302 0.913 ( 0.000 -1.636 -5.515) 5.753 1.285 ( -0.000 1.113 1.706) 2.036 1.325 ( -0.000 6.158 12.766) 14.174 1.417 ( -0.000 3.026 -1.502) 3.378 1.499 ( 0.000 -7.613 9.064) 11.837 1.639 ( -0.000 8.436 0.581) 8.456 1.683 ( -0.000 0.306 0.606) 0.678 1.781 ( -0.000 2.129 1.135) 2.413 1.935 ( 0.000 -0.579 0.375) 0.689 1.963 ( 0.000 -0.020 -0.310) 0.311 1.985 ( 0.000 -6.638 -4.081) 7.792 2.560 ( -0.000 0.236 16.392) 16.394 2.822 ( 0.000 -1.470 0.276) 1.496 2.840 ( 0.000 -1.935 -0.172) 1.943 2.890 ( -0.000 1.159 3.249) 3.450 3.175 ( -0.000 1.612 -2.701) 3.145 3.257 ( 0.000 -1.305 2.821) 3.108 3.703 ( -0.000 0.561 -7.325) 7.347 4.156 ( 0.000 -0.942 -17.748) 17.773 5.231 ( -0.000 0.287 0.195) 0.347 5.242 ( -0.000 0.289 -0.067) 0.297 6.062 ( -0.000 0.282 5.179) 5.187 6.081 ( 0.000 -1.765 4.146) 4.506 6.341 ( -0.000 0.309 9.740) 9.745 7.184 ( -0.000 0.187 -12.070) 12.071 ======================= Grid point 233 (86/129) ======================= q-point: ( 0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( -0.000 0.000 3.532) 3.532 0.688 ( 0.000 -0.000 -5.522) 5.522 0.815 ( 0.000 -0.000 1.444) 1.444 0.895 ( -0.000 0.000 0.099) 0.099 0.897 ( 0.000 -0.000 0.080) 0.080 0.901 ( -0.000 0.000 -6.965) 6.965 1.292 ( -0.000 0.000 1.978) 1.978 1.404 ( -0.000 0.000 8.508) 8.508 1.409 ( 0.000 -0.000 14.717) 14.717 1.436 ( -0.000 0.000 -1.547) 1.547 1.659 ( 0.000 -0.000 0.097) 0.097 1.762 ( -0.000 0.000 2.673) 2.673 1.767 ( 0.000 -0.000 -2.273) 2.273 1.930 ( 0.000 -0.000 -2.015) 2.015 1.932 ( -0.000 0.000 0.411) 0.411 1.963 ( -0.000 0.000 -0.363) 0.363 2.562 ( -0.000 0.000 16.229) 16.229 2.813 ( 0.000 -0.000 0.251) 0.251 2.828 ( -0.000 0.000 -0.126) 0.126 2.896 ( -0.000 0.000 2.815) 2.815 3.185 ( -0.000 0.000 -2.355) 2.355 3.249 ( -0.000 0.000 2.981) 2.981 3.706 ( 0.000 -0.000 -7.397) 7.397 4.150 ( -0.000 0.000 -17.814) 17.814 5.233 ( -0.000 0.000 0.205) 0.205 5.244 ( -0.000 0.000 -0.057) 0.057 6.063 ( -0.000 0.000 5.174) 5.174 6.070 ( 0.000 -0.000 4.922) 4.922 6.343 ( -0.000 0.000 9.242) 9.242 7.185 ( -0.000 0.000 -11.875) 11.875 ======================= Grid point 302 (87/129) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( 0.000 0.000 12.486) 12.486 0.507 ( 0.000 0.000 12.211) 12.211 0.693 ( 0.000 0.000 -13.468) 13.468 0.713 ( 0.000 0.000 -9.572) 9.572 1.019 ( 0.000 0.000 19.076) 19.076 1.206 ( 0.000 0.000 1.071) 1.071 1.224 ( 0.000 0.000 -0.806) 0.806 1.276 ( 0.000 0.000 -9.037) 9.037 1.399 ( 0.000 0.000 5.342) 5.342 1.565 ( 0.000 0.000 -11.515) 11.515 1.752 ( 0.000 0.000 0.940) 0.940 1.768 ( 0.000 0.000 -0.560) 0.560 1.962 ( 0.000 0.000 0.371) 0.371 1.969 ( 0.000 0.000 -0.297) 0.297 2.188 ( 0.000 0.000 9.745) 9.745 2.262 ( 0.000 0.000 0.385) 0.385 2.582 ( 0.000 0.000 0.428) 0.428 2.595 ( 0.000 0.000 -0.836) 0.836 2.953 ( 0.000 0.000 0.957) 0.957 2.972 ( 0.000 0.000 -1.027) 1.027 3.013 ( 0.000 0.000 18.504) 18.504 3.315 ( 0.000 0.000 -8.369) 8.369 3.683 ( 0.000 0.000 0.856) 0.856 3.834 ( 0.000 0.000 -17.874) 17.874 5.208 ( 0.000 0.000 0.155) 0.155 5.212 ( 0.000 0.000 -0.255) 0.255 6.072 ( 0.000 0.000 1.555) 1.555 6.103 ( 0.000 0.000 -1.619) 1.619 6.626 ( 0.000 0.000 9.131) 9.131 6.791 ( 0.000 0.000 -8.074) 8.074 ======================= Grid point 303 (88/129) ======================= q-point: ( 0.08 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 7.656 2.492 10.383) 13.139 0.573 ( 4.605 -2.713 9.394) 10.808 0.747 ( 3.836 0.368 -10.116) 10.825 0.761 ( 4.703 -0.729 -10.702) 11.713 1.104 ( 6.406 -1.544 13.482) 15.006 1.236 ( 1.414 0.145 -2.068) 2.509 1.348 ( 8.373 -0.347 3.868) 9.230 1.413 ( 12.763 1.272 -1.557) 12.920 1.447 ( 7.837 -1.605 1.210) 8.090 1.556 ( -2.049 2.000 -7.832) 8.339 1.642 ( -9.033 1.432 4.461) 10.176 1.691 ( -2.659 -0.298 -3.006) 4.024 1.869 ( -2.752 0.611 4.269) 5.115 1.931 ( -2.078 -0.019 -2.038) 2.911 2.241 ( 3.514 6.532 3.118) 8.046 2.270 ( 1.785 4.607 0.282) 4.949 2.587 ( -0.608 -3.384 1.417) 3.719 2.614 ( -1.751 -7.959 -1.390) 8.267 2.965 ( 0.811 2.019 3.958) 4.517 2.981 ( 0.781 0.228 -0.489) 0.949 3.010 ( -0.198 -2.475 16.829) 17.011 3.296 ( -1.771 -0.483 -7.003) 7.240 3.641 ( -3.255 0.813 1.355) 3.618 3.814 ( -1.891 0.430 -18.824) 18.924 5.355 ( 12.622 0.322 0.940) 12.661 5.403 ( 15.389 0.935 -4.874) 16.169 6.011 ( -5.994 -0.211 1.502) 6.183 6.040 ( -6.639 -1.824 -1.472) 7.040 6.589 ( -3.180 0.731 8.623) 9.220 6.729 ( -5.586 -0.892 -5.771) 8.081 ======================= Grid point 304 (89/129) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 5.772 -0.990 7.454) 9.480 0.725 ( 10.093 3.752 5.838) 12.248 0.818 ( 3.205 -0.515 -7.370) 8.053 0.867 ( 5.454 2.245 -7.910) 9.867 1.180 ( -1.753 0.921 4.677) 5.079 1.227 ( -3.153 2.098 -0.570) 3.830 1.367 ( 1.280 -0.704 6.468) 6.631 1.464 ( -0.725 0.338 -4.085) 4.162 1.598 ( 6.077 0.113 6.448) 8.861 1.669 ( 5.095 0.271 -1.404) 5.292 1.751 ( 11.497 -0.292 2.998) 11.886 1.823 ( 10.717 -0.072 -4.421) 11.594 1.871 ( 9.066 0.597 0.805) 9.121 1.914 ( 4.126 -0.207 -2.994) 5.102 2.246 ( 0.667 2.483 1.705) 3.085 2.269 ( 0.241 1.584 -0.665) 1.735 2.588 ( -1.121 -2.239 1.348) 2.844 2.608 ( -2.154 -3.688 -0.931) 4.371 2.938 ( -1.243 3.379 16.492) 16.880 2.993 ( -0.084 -1.136 1.721) 2.064 3.048 ( 1.053 -4.595 4.971) 6.851 3.261 ( -2.083 -0.963 -4.856) 5.371 3.565 ( -3.909 0.050 1.089) 4.058 3.760 ( -3.019 0.310 -20.427) 20.651 5.612 ( 10.424 1.553 0.516) 10.551 5.646 ( 5.903 1.566 -2.962) 6.788 5.865 ( -7.022 -0.909 1.485) 7.235 5.903 ( -5.072 -2.329 -2.722) 6.210 6.509 ( -3.481 2.303 7.782) 8.831 6.616 ( -5.290 0.908 -3.360) 6.332 ======================= Grid point 305 (90/129) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 3.604 -0.232 5.570) 6.638 0.871 ( 3.197 1.271 -1.757) 3.863 0.890 ( 6.534 2.695 -1.230) 7.174 0.939 ( 3.755 1.553 -3.238) 5.195 1.105 ( -2.931 -0.112 0.571) 2.988 1.115 ( -5.058 -0.076 -0.319) 5.069 1.470 ( 6.333 -0.453 3.865) 7.433 1.526 ( 5.125 -0.322 -2.462) 5.695 1.712 ( 0.696 2.825 1.709) 3.374 1.729 ( 4.380 1.638 0.959) 4.774 1.784 ( 0.707 1.898 4.166) 4.633 1.869 ( 1.835 2.793 -3.782) 5.047 2.104 ( 6.800 4.352 2.701) 8.514 2.161 ( 6.710 2.540 -2.889) 7.734 2.327 ( 10.340 -3.730 0.884) 11.028 2.348 ( 10.317 -4.888 -1.268) 11.486 2.565 ( -1.634 -0.079 1.332) 2.110 2.585 ( -0.884 0.007 -0.485) 1.008 2.891 ( -1.295 2.607 20.960) 21.161 2.989 ( -1.758 -3.506 3.199) 5.062 3.078 ( -1.709 -5.260 0.827) 5.592 3.225 ( -1.968 -0.639 -3.659) 4.203 3.494 ( -3.162 -1.102 0.697) 3.420 3.701 ( -2.806 -0.717 -21.689) 21.882 5.534 ( -11.632 -0.666 0.802) 11.679 5.546 ( -12.264 -0.735 -0.451) 12.294 5.929 ( 9.013 1.036 0.974) 9.125 5.966 ( 6.603 1.078 -2.768) 7.240 6.436 ( -1.857 3.677 6.671) 7.840 6.517 ( -3.185 3.513 -2.097) 5.185 ======================= Grid point 306 (91/129) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( -0.032 0.135 4.126) 4.128 0.875 ( -1.302 0.507 -4.079) 4.312 0.971 ( 2.771 3.579 2.159) 5.015 1.011 ( 1.584 0.812 -1.611) 2.401 1.081 ( 1.159 -3.173 -0.641) 3.438 1.090 ( 1.404 -2.410 -1.345) 3.097 1.580 ( 4.223 0.627 3.212) 5.342 1.622 ( 3.918 1.098 -1.332) 4.281 1.673 ( -1.387 4.006 0.685) 4.295 1.697 ( -2.785 4.035 -1.610) 5.161 1.827 ( 1.688 2.853 4.801) 5.834 1.885 ( 0.683 2.930 -1.740) 3.475 2.170 ( 4.622 2.308 2.636) 5.801 2.222 ( 3.502 0.249 -2.551) 4.339 2.495 ( 0.117 -1.044 1.741) 2.034 2.516 ( 1.148 -1.259 -0.327) 1.735 2.620 ( 8.730 1.113 1.697) 8.963 2.648 ( 8.885 0.375 -1.292) 8.986 2.862 ( -0.508 1.182 22.725) 22.761 2.965 ( -3.272 -5.101 2.559) 6.578 3.028 ( -6.440 -5.239 -0.477) 8.316 3.194 ( -1.294 0.113 -4.566) 4.747 3.469 ( -0.089 -2.444 0.581) 2.513 3.668 ( -1.169 -2.031 -21.484) 21.611 5.301 ( -11.002 -0.082 0.272) 11.006 5.303 ( -11.344 -0.154 0.127) 11.345 6.063 ( 4.447 1.135 0.514) 4.619 6.070 ( 4.361 0.916 -0.150) 4.458 6.398 ( 0.414 3.880 4.499) 5.955 6.449 ( -1.171 4.487 -1.120) 4.770 ======================= Grid point 307 (92/129) ======================= q-point: ( 0.42 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( 0.631 -0.116 2.341) 2.427 0.845 ( -1.348 -0.029 -2.243) 2.617 0.966 ( -0.390 2.206 2.122) 3.086 0.991 ( -2.245 -0.716 -0.468) 2.402 1.133 ( 2.419 -0.614 1.224) 2.780 1.182 ( 3.998 -2.124 -3.939) 6.001 1.606 ( -1.003 2.332 1.564) 2.982 1.607 ( -1.975 3.832 0.608) 4.354 1.649 ( 1.733 1.428 0.287) 2.264 1.680 ( 1.362 -0.038 -2.270) 2.648 1.797 ( -2.243 2.226 4.271) 5.313 1.850 ( -2.500 2.002 -1.716) 3.633 2.276 ( 6.866 2.684 2.028) 7.646 2.309 ( 4.436 -0.757 -1.297) 4.683 2.498 ( 0.198 -0.770 2.569) 2.690 2.525 ( 0.025 -0.964 -0.433) 1.057 2.745 ( 3.061 0.608 3.011) 4.337 2.770 ( 3.641 0.305 1.836) 4.089 2.837 ( -2.110 1.713 20.425) 20.605 2.920 ( -5.231 -2.832 0.125) 5.950 2.926 ( -2.648 -2.950 -0.318) 3.977 3.174 ( -0.665 -0.037 -6.990) 7.022 3.514 ( 2.209 -2.696 -0.022) 3.485 3.675 ( 0.264 -2.035 -19.249) 19.358 5.123 ( -6.223 0.375 0.095) 6.236 5.124 ( -6.285 0.348 0.044) 6.295 6.111 ( 1.329 0.471 1.676) 2.190 6.117 ( 1.145 0.788 1.129) 1.791 6.400 ( 1.346 2.382 1.422) 3.083 6.415 ( -0.057 2.983 -0.188) 2.990 ======================= Grid point 308 (93/129) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 186 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 0.000 -0.000 0.732) 0.732 0.826 ( 0.000 -0.000 -0.570) 0.570 0.956 ( -0.000 -0.000 1.230) 1.230 0.961 ( 0.000 0.000 0.537) 0.537 1.162 ( 0.000 -0.000 2.575) 2.575 1.233 ( 0.000 -0.000 -4.744) 4.744 1.573 ( 0.000 -0.000 0.750) 0.750 1.584 ( 0.000 -0.000 0.028) 0.028 1.681 ( -0.000 -0.000 0.160) 0.160 1.685 ( 0.000 0.000 -0.165) 0.165 1.762 ( 0.000 0.000 2.496) 2.496 1.802 ( 0.000 -0.000 -1.462) 1.462 2.359 ( -0.000 -0.000 0.343) 0.343 2.362 ( 0.000 0.000 0.100) 0.100 2.501 ( 0.000 -0.000 3.075) 3.075 2.531 ( 0.000 -0.000 -1.138) 1.138 2.745 ( 0.000 -0.000 11.820) 11.820 2.790 ( 0.000 -0.000 -1.300) 1.300 2.822 ( 0.000 0.000 14.981) 14.981 2.884 ( -0.000 -0.000 1.301) 1.301 2.901 ( -0.000 -0.000 -0.528) 0.528 3.168 ( 0.000 -0.000 -8.570) 8.570 3.551 ( 0.000 0.000 -0.524) 0.524 3.687 ( 0.000 -0.000 -17.753) 17.753 5.059 ( 0.000 -0.000 0.046) 0.046 5.060 ( 0.000 -0.000 -0.023) 0.023 6.121 ( 0.000 -0.000 1.872) 1.872 6.123 ( 0.000 -0.000 1.826) 1.826 6.406 ( 0.000 -0.000 0.279) 0.279 6.408 ( 0.000 -0.000 0.069) 0.069 ======================= Grid point 316 (94/129) ======================= q-point: ( 0.08 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 5.783 0.000 7.619) 9.566 0.750 ( 10.194 0.000 4.916) 11.317 0.815 ( 3.469 0.000 -7.480) 8.246 0.881 ( 5.429 0.000 -7.444) 9.214 1.185 ( -1.016 -0.000 5.681) 5.771 1.239 ( -3.021 -0.000 -0.657) 3.092 1.362 ( 0.512 0.000 6.681) 6.701 1.467 ( -2.384 -0.000 -4.432) 5.032 1.599 ( 6.157 0.000 6.412) 8.890 1.671 ( 6.025 0.000 -1.332) 6.171 1.750 ( 12.964 0.000 2.698) 13.242 1.820 ( 14.383 0.000 -5.018) 15.233 1.877 ( 7.155 0.000 0.588) 7.179 1.912 ( 3.110 0.000 -2.419) 3.940 2.268 ( -1.602 -0.000 1.157) 1.976 2.274 ( -2.014 -0.000 0.494) 2.073 2.574 ( -0.149 -0.000 0.587) 0.605 2.584 ( 0.366 0.000 -0.362) 0.515 2.973 ( -1.574 -0.000 22.215) 22.271 2.986 ( -0.573 -0.000 1.750) 1.841 3.005 ( 1.202 0.000 -0.780) 1.433 3.255 ( -1.987 -0.000 -5.102) 5.475 3.565 ( -4.272 -0.000 1.214) 4.441 3.762 ( -3.249 -0.000 -20.422) 20.679 5.622 ( 10.533 0.000 0.502) 10.545 5.656 ( 4.703 0.000 -2.752) 5.449 5.862 ( -8.008 -0.000 0.618) 8.032 5.885 ( -2.769 -0.000 -2.456) 3.701 6.524 ( -3.266 -0.000 7.327) 8.022 6.621 ( -4.596 -0.000 -2.632) 5.297 ======================= Grid point 317 (95/129) ======================= q-point: ( 0.17 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 4.424 0.044 5.726) 7.236 0.876 ( 2.297 0.090 -4.793) 5.316 0.919 ( 7.056 1.448 0.714) 7.239 0.951 ( 2.442 0.409 -2.015) 3.192 1.103 ( -3.916 -0.136 0.608) 3.965 1.115 ( -6.936 -0.043 -0.434) 6.950 1.467 ( 7.025 -0.070 3.808) 7.991 1.524 ( 5.833 -0.053 -2.619) 6.395 1.735 ( 1.260 1.023 1.462) 2.184 1.742 ( 5.835 0.461 1.847) 6.137 1.802 ( 0.409 0.883 4.456) 4.561 1.893 ( 2.037 1.083 -4.138) 4.738 2.163 ( 6.794 4.859 1.149) 8.431 2.190 ( 6.151 1.692 -1.532) 6.561 2.281 ( 10.808 -3.200 0.128) 11.272 2.285 ( 10.549 -4.370 -0.261) 11.421 2.567 ( -0.750 0.190 1.342) 1.549 2.587 ( -0.178 0.104 -0.485) 0.527 2.927 ( -1.862 2.662 22.699) 22.930 2.959 ( -2.492 -1.201 2.893) 4.003 3.018 ( -1.731 -3.964 -0.151) 4.328 3.221 ( -1.499 -0.157 -3.452) 3.767 3.485 ( -3.516 -0.410 0.444) 3.567 3.695 ( -3.317 -0.273 -22.228) 22.476 5.529 ( -11.569 -0.216 0.850) 11.602 5.540 ( -12.323 -0.240 -0.344) 12.330 5.938 ( 9.364 0.385 0.964) 9.421 5.975 ( 6.672 0.385 -2.771) 7.235 6.467 ( -1.882 1.375 6.625) 7.023 6.546 ( -2.720 1.228 -1.903) 3.540 ======================= Grid point 318 (96/129) ======================= q-point: ( 0.25 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( -0.336 0.354 4.413) 4.440 0.881 ( -1.641 0.445 -4.050) 4.392 1.006 ( 2.360 1.847 0.466) 3.033 1.016 ( -0.736 0.487 0.736) 1.150 1.045 ( 3.702 -2.224 -1.161) 4.472 1.064 ( 0.262 -1.871 -1.937) 2.706 1.587 ( 4.572 0.443 3.005) 5.489 1.630 ( 4.023 0.381 -1.747) 4.403 1.710 ( -1.899 2.059 1.824) 3.343 1.739 ( -2.653 2.590 -0.854) 3.805 1.857 ( 2.381 1.960 4.202) 5.212 1.915 ( 0.059 1.922 -2.125) 2.865 2.201 ( 4.103 2.416 1.327) 4.943 2.226 ( 2.969 0.192 -1.118) 3.178 2.488 ( 0.883 -0.030 1.346) 1.610 2.504 ( 1.916 -0.877 -0.303) 2.129 2.625 ( 9.767 -0.039 1.272) 9.850 2.646 ( 8.880 -0.553 -0.799) 8.933 2.878 ( -1.480 1.376 23.031) 23.119 2.914 ( -2.898 -3.077 3.386) 5.416 2.972 ( -5.093 -3.761 -0.181) 6.334 3.195 ( -1.282 0.007 -3.135) 3.387 3.446 ( -0.588 -1.343 -0.241) 1.486 3.648 ( -1.546 -1.234 -22.806) 22.892 5.300 ( -10.640 -0.029 0.342) 10.646 5.301 ( -10.912 -0.068 0.266) 10.916 6.074 ( 3.745 0.642 0.674) 3.858 6.079 ( 4.612 0.608 0.016) 4.652 6.435 ( -0.218 2.223 4.881) 5.368 6.492 ( -1.674 2.492 -1.369) 3.300 ======================= Grid point 319 (97/129) ======================= q-point: ( 0.33 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 0.789 0.049 2.383) 2.510 0.845 ( -1.379 0.002 -2.241) 2.631 0.978 ( -2.468 -1.204 0.974) 2.913 0.987 ( -1.513 1.193 0.180) 1.935 1.129 ( 3.535 0.031 0.385) 3.556 1.161 ( 5.153 -1.366 -3.010) 6.122 1.630 ( -0.713 1.726 2.318) 2.976 1.653 ( -3.342 3.385 0.135) 4.759 1.663 ( 0.149 0.589 0.315) 0.684 1.680 ( 1.030 0.076 -1.750) 2.032 1.822 ( -3.873 2.066 3.406) 5.556 1.866 ( -3.861 0.569 -1.528) 4.191 2.295 ( 4.445 -0.345 1.497) 4.703 2.315 ( 6.220 2.246 -0.784) 6.659 2.488 ( 0.144 -0.736 2.798) 2.896 2.510 ( -0.004 -1.369 0.282) 1.398 2.747 ( 0.739 -0.226 4.377) 4.445 2.773 ( 2.676 0.079 0.180) 2.683 2.854 ( -1.737 1.146 19.694) 19.803 2.898 ( -0.123 -1.276 0.958) 1.600 2.903 ( -0.854 -0.692 -0.362) 1.157 3.171 ( -0.955 -0.311 -5.029) 5.128 3.482 ( 2.693 -2.374 -0.549) 3.631 3.652 ( 0.836 -1.699 -20.729) 20.815 5.127 ( -6.230 0.258 0.158) 6.238 5.128 ( -6.294 0.243 0.133) 6.301 6.116 ( 1.067 0.368 1.986) 2.284 6.126 ( 0.831 0.620 1.066) 1.487 6.425 ( 0.117 1.730 1.848) 2.534 6.447 ( -1.497 2.136 -0.442) 2.646 ======================= Grid point 320 (98/129) ======================= q-point: ( 0.42 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( -0.031 0.342 0.750) 0.825 0.828 ( 0.305 0.282 -0.522) 0.667 0.942 ( -1.462 -1.403 1.940) 2.806 0.969 ( 0.410 0.377 -0.736) 0.923 1.169 ( 0.384 1.029 2.549) 2.775 1.235 ( 1.382 0.247 -4.358) 4.579 1.579 ( -1.812 1.104 0.602) 2.205 1.587 ( -1.706 0.495 0.188) 1.786 1.680 ( -1.707 -0.079 0.128) 1.714 1.687 ( 1.165 0.295 -0.282) 1.234 1.750 ( -1.749 -1.766 2.534) 3.550 1.792 ( -2.161 -1.555 -1.675) 3.145 2.334 ( -2.258 -2.008 3.032) 4.281 2.385 ( 0.520 1.635 -2.075) 2.692 2.494 ( 0.216 -1.019 3.374) 3.531 2.526 ( 0.377 -0.606 -1.230) 1.422 2.748 ( 1.479 0.278 12.433) 12.524 2.784 ( 0.110 -0.450 0.085) 0.471 2.832 ( -0.902 1.164 12.509) 12.595 2.895 ( 0.701 1.623 1.315) 2.204 2.912 ( 1.759 1.600 -0.544) 2.439 3.165 ( -0.022 -0.447 -8.370) 8.382 3.545 ( 1.696 -0.856 -0.428) 1.947 3.684 ( 1.348 -0.333 -17.949) 18.002 5.059 ( -0.318 -0.008 0.045) 0.321 5.060 ( -0.353 -0.006 -0.025) 0.354 6.121 ( -0.295 -0.007 1.875) 1.898 6.124 ( -0.542 0.015 1.816) 1.895 6.407 ( -1.855 0.027 0.280) 1.877 6.409 ( -1.430 0.020 0.074) 1.432 ======================= Grid point 321 (99/129) ======================= q-point: (-0.50 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( -0.556 0.216 2.350) 2.424 0.846 ( 1.296 0.249 -2.021) 2.414 0.937 ( -0.658 -2.461 3.348) 4.207 0.992 ( 1.363 -0.451 -2.227) 2.650 1.141 ( -2.107 0.413 2.504) 3.299 1.208 ( -3.033 1.867 -4.533) 5.764 1.570 ( 0.579 -1.931 0.489) 2.074 1.576 ( 0.001 -2.349 0.560) 2.415 1.635 ( -2.338 -0.749 1.412) 2.832 1.680 ( -1.660 -0.167 -2.661) 3.141 1.767 ( 1.268 -2.797 3.892) 4.958 1.818 ( 1.499 -3.289 -1.714) 4.000 2.249 ( -5.970 -1.595 4.105) 7.419 2.320 ( -4.841 1.039 -3.196) 5.893 2.503 ( 0.160 -0.009 2.508) 2.513 2.532 ( 0.287 0.214 -0.794) 0.871 2.734 ( -5.237 -0.927 2.307) 5.797 2.766 ( -4.722 -0.279 1.190) 4.877 2.814 ( 2.114 -2.054 21.901) 22.099 2.966 ( 7.955 4.474 -0.018) 9.127 2.968 ( 4.758 3.689 -0.265) 6.027 3.172 ( 0.488 -0.331 -8.829) 8.848 3.544 ( -1.189 2.137 0.540) 2.504 3.698 ( 0.490 1.731 -17.939) 18.029 5.119 ( 6.219 -0.405 0.027) 6.233 5.120 ( 6.270 -0.368 -0.064) 6.281 6.105 ( -1.603 -0.431 1.343) 2.135 6.108 ( -1.414 -0.698 1.172) 1.965 6.370 ( -2.803 -2.439 0.911) 3.825 6.378 ( -1.752 -3.045 0.130) 3.516 ======================= Grid point 322 (100/129) ======================= q-point: (-0.42 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( -0.159 0.014 3.744) 3.747 0.869 ( 0.784 -0.371 -3.904) 4.000 0.924 ( -3.376 -4.106 4.053) 6.684 0.996 ( -2.375 -1.496 -3.224) 4.275 1.103 ( -1.028 0.594 0.528) 1.299 1.126 ( -2.367 3.045 -2.146) 4.413 1.573 ( -3.382 -0.576 3.763) 5.092 1.603 ( -1.144 -1.889 0.005) 2.208 1.620 ( 0.767 -4.142 -0.505) 4.243 1.653 ( 0.434 -2.698 -3.020) 4.073 1.792 ( -1.121 -2.904 4.569) 5.528 1.846 ( -1.034 -3.546 -1.524) 3.996 2.151 ( -4.427 -0.841 3.447) 5.673 2.221 ( -4.392 0.065 -3.645) 5.707 2.510 ( 0.809 1.323 2.147) 2.648 2.535 ( -0.007 1.757 -0.005) 1.757 2.598 ( -8.447 -2.386 2.272) 9.066 2.637 ( -8.785 -1.312 -1.569) 9.020 2.849 ( 0.598 -1.064 22.121) 22.154 3.030 ( 3.585 5.347 2.260) 6.823 3.092 ( 6.330 5.124 -1.793) 8.339 3.193 ( 1.715 -0.036 -6.031) 6.270 3.502 ( -0.456 2.931 1.466) 3.309 3.694 ( 0.733 2.216 -19.911) 20.047 5.302 ( 11.572 0.149 0.181) 11.575 5.305 ( 12.030 0.246 -0.072) 12.033 6.049 ( -5.019 -1.165 0.415) 5.170 6.058 ( -4.462 -0.961 -0.500) 4.591 6.346 ( -1.233 -4.551 3.862) 6.095 6.388 ( 0.393 -5.508 -0.665) 5.562 ======================= Grid point 323 (101/129) ======================= q-point: (-0.33 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( -2.560 0.318 4.957) 5.588 0.830 ( -8.052 -4.178 4.535) 10.142 0.873 ( -1.730 -1.190 -5.234) 5.639 0.919 ( -5.089 -1.461 -4.546) 6.978 1.099 ( 1.367 -1.113 0.937) 1.996 1.119 ( 2.054 0.355 -1.095) 2.354 1.479 ( -5.171 1.212 4.020) 6.661 1.535 ( -4.038 1.183 -2.171) 4.734 1.670 ( 0.689 -3.901 1.687) 4.305 1.701 ( -1.815 -3.172 -0.611) 3.705 1.761 ( -1.451 -1.836 3.865) 4.518 1.829 ( -1.791 -3.508 -2.709) 4.781 2.065 ( -6.624 -2.110 3.188) 7.647 2.133 ( -6.610 -1.957 -3.570) 7.763 2.362 ( -10.413 1.835 1.466) 10.674 2.390 ( -11.451 2.027 -1.457) 11.719 2.573 ( 3.505 1.380 0.959) 3.887 2.589 ( 2.335 0.749 -0.284) 2.469 2.868 ( 0.884 -1.315 21.150) 21.209 3.038 ( 0.623 4.521 2.556) 5.231 3.133 ( 0.848 3.626 -0.195) 3.729 3.239 ( 2.877 1.671 -3.571) 4.880 3.510 ( 2.385 1.438 1.043) 2.974 3.711 ( 1.928 0.919 -20.877) 20.986 5.545 ( 11.784 1.119 0.719) 11.859 5.558 ( 12.156 1.220 -0.644) 12.234 5.914 ( -8.416 -1.363 0.960) 8.579 5.950 ( -6.494 -1.574 -2.674) 7.197 6.383 ( 1.928 -4.889 6.471) 8.336 6.464 ( 3.928 -5.163 -2.239) 6.863 ======================= Grid point 324 (102/129) ======================= q-point: (-0.25 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( -10.161 -3.818 7.740) 13.332 0.690 ( -4.595 1.357 6.025) 7.697 0.829 ( -2.558 0.216 -6.749) 7.221 0.832 ( -5.280 -2.329 -8.202) 10.029 1.159 ( 2.198 -2.701 2.844) 4.496 1.190 ( 2.897 -3.820 -0.311) 4.804 1.379 ( -2.940 1.424 5.880) 6.726 1.463 ( -2.110 0.234 -3.443) 4.045 1.599 ( -5.647 0.461 5.985) 8.241 1.663 ( -3.296 -0.703 -1.264) 3.599 1.754 ( -5.289 -0.318 3.279) 6.231 1.818 ( -7.548 -0.344 -2.418) 7.933 1.863 ( -8.354 -1.162 0.537) 8.451 1.920 ( -8.275 0.950 -4.005) 9.242 2.217 ( -4.519 -2.160 1.369) 5.193 2.240 ( -4.264 -2.834 -1.002) 5.218 2.623 ( 3.067 3.288 2.317) 5.058 2.660 ( 5.528 4.431 -1.961) 7.351 2.902 ( 1.300 -2.422 16.945) 17.166 3.013 ( -1.056 2.081 1.174) 2.612 3.100 ( -1.543 3.752 5.066) 6.490 3.277 ( 2.094 1.630 -4.082) 4.869 3.563 ( 2.974 -0.236 0.727) 3.071 3.755 ( 2.389 -0.585 -20.490) 20.637 5.590 ( -10.569 -1.862 0.428) 10.740 5.622 ( -7.939 -2.204 -2.972) 8.759 5.884 ( 7.582 2.084 2.457) 8.238 5.932 ( 7.224 2.364 -2.552) 8.018 6.472 ( 4.151 -3.671 8.576) 10.211 6.598 ( 7.058 -2.014 -4.904) 8.827 ======================= Grid point 325 (103/129) ======================= q-point: (-0.17 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( -5.744 -1.448 10.884) 12.392 0.609 ( -2.194 3.360 7.683) 8.668 0.740 ( -4.387 -0.916 -11.351) 12.204 0.777 ( -2.050 2.070 -7.899) 8.419 1.131 ( -5.035 2.147 10.059) 11.451 1.229 ( -0.405 -1.325 -1.578) 2.100 1.350 ( -5.491 -0.645 4.345) 7.032 1.400 ( -11.225 -0.757 0.114) 11.251 1.467 ( -8.149 1.409 0.909) 8.319 1.511 ( -0.796 -4.247 -3.119) 5.329 1.635 ( 4.002 1.136 3.382) 5.361 1.694 ( 1.165 0.168 -3.699) 3.882 1.853 ( 3.088 -2.183 4.176) 5.634 1.930 ( 2.119 -0.258 -3.175) 3.826 2.149 ( -6.299 -7.077 2.445) 9.785 2.187 ( -4.565 -7.731 -1.083) 9.043 2.652 ( 2.431 6.180 4.483) 8.012 2.731 ( 5.284 9.626 -3.828) 11.629 2.937 ( 0.322 -2.415 7.386) 7.777 2.977 ( -1.715 -0.253 -0.654) 1.853 3.046 ( -1.227 3.134 13.636) 14.045 3.306 ( 1.559 1.005 -5.818) 6.106 3.623 ( 2.304 -1.921 1.050) 3.178 3.803 ( 1.703 -1.239 -19.619) 19.732 5.348 ( -11.832 -0.666 0.704) 11.871 5.385 ( -14.184 -1.821 -3.609) 14.749 6.024 ( 5.968 1.872 2.718) 6.819 6.069 ( 6.011 2.444 -1.916) 6.765 6.574 ( 3.811 -1.681 10.031) 10.862 6.746 ( 6.870 1.681 -8.415) 10.993 ======================= Grid point 326 (104/129) ======================= q-point: (-0.08 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( -0.000 1.681 11.555) 11.677 0.545 ( -0.000 5.890 10.885) 12.376 0.694 ( -0.000 0.083 -13.275) 13.275 0.732 ( -0.000 2.940 -8.758) 9.238 1.038 ( -0.000 3.064 17.920) 18.180 1.215 ( -0.000 1.394 0.797) 1.606 1.228 ( -0.000 0.707 -0.635) 0.950 1.273 ( 0.000 -0.646 -7.069) 7.099 1.402 ( -0.000 0.433 3.924) 3.948 1.542 ( 0.000 -3.762 -9.760) 10.460 1.731 ( 0.000 -3.271 2.177) 3.929 1.757 ( 0.000 -1.899 -0.970) 2.132 1.962 ( 0.000 -0.065 0.345) 0.351 1.968 ( 0.000 -0.146 -0.270) 0.306 2.068 ( 0.000 -13.679 10.739) 17.391 2.185 ( 0.000 -10.367 -2.061) 10.569 2.634 ( -0.000 7.500 4.216) 8.604 2.717 ( -0.000 14.029 -4.087) 14.612 2.945 ( 0.000 -1.346 0.924) 1.633 2.963 ( 0.000 -1.465 -0.986) 1.766 3.024 ( -0.000 1.630 18.335) 18.407 3.319 ( -0.000 0.605 -7.543) 7.567 3.666 ( 0.000 -2.620 1.072) 2.831 3.829 ( 0.000 -0.965 -18.658) 18.683 5.210 ( -0.000 0.328 0.162) 0.365 5.214 ( -0.000 0.330 -0.249) 0.413 6.077 ( -0.000 0.956 2.396) 2.580 6.118 ( -0.000 1.835 -1.863) 2.615 6.621 ( 0.000 -0.696 10.100) 10.124 6.809 ( -0.000 2.661 -10.021) 10.368 ======================= Grid point 329 (105/129) ======================= q-point: ( 0.17 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( -0.546 -0.000 4.518) 4.551 0.884 ( -1.741 -0.000 -3.953) 4.319 1.010 ( -2.931 -0.000 1.564) 3.322 1.024 ( 4.637 0.000 -0.045) 4.637 1.038 ( 5.036 0.000 -1.340) 5.211 1.047 ( -1.508 -0.000 -2.296) 2.747 1.589 ( 4.685 0.000 2.933) 5.528 1.632 ( 3.895 0.000 -1.760) 4.274 1.722 ( -2.134 -0.000 2.340) 3.167 1.755 ( -2.491 -0.000 -0.649) 2.574 1.870 ( 2.727 0.000 3.850) 4.719 1.928 ( -0.233 -0.000 -2.370) 2.381 2.219 ( 2.588 0.000 0.477) 2.632 2.226 ( 3.791 0.000 -0.343) 3.806 2.492 ( 1.142 0.000 0.516) 1.254 2.494 ( 2.356 0.000 0.710) 2.461 2.625 ( 10.467 0.000 0.950) 10.510 2.641 ( 8.675 0.000 -0.543) 8.692 2.887 ( -3.239 -0.000 15.879) 16.206 2.898 ( -2.043 -0.000 13.486) 13.639 2.946 ( -3.766 -0.000 -2.633) 4.595 3.195 ( -1.314 -0.000 -2.553) 2.871 3.438 ( -0.790 -0.000 -0.571) 0.975 3.640 ( -1.697 -0.000 -23.342) 23.404 5.300 ( -10.518 -0.000 0.367) 10.524 5.301 ( -10.768 -0.000 0.316) 10.772 6.078 ( 3.463 0.000 0.772) 3.548 6.083 ( 4.736 0.000 0.037) 4.736 6.449 ( -0.456 -0.000 5.005) 5.025 6.507 ( -1.845 -0.000 -1.445) 2.343 ======================= Grid point 330 (106/129) ======================= q-point: ( 0.25 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( 0.907 0.059 2.378) 2.546 0.844 ( -1.456 -0.010 -2.157) 2.602 0.966 ( -2.302 -0.556 1.623) 2.871 0.995 ( -2.128 0.251 -1.229) 2.470 1.134 ( 4.522 0.579 -0.240) 4.565 1.148 ( 5.644 -0.793 -1.953) 6.025 1.648 ( 0.494 1.188 1.882) 2.280 1.662 ( -0.977 -0.553 1.277) 1.700 1.681 ( -0.446 0.303 -1.045) 1.176 1.684 ( -3.287 1.103 -0.162) 3.471 1.847 ( -5.139 1.838 1.324) 5.616 1.864 ( -5.152 -0.867 -0.626) 5.262 2.289 ( 3.461 -0.320 2.927) 4.544 2.337 ( 6.162 1.005 -2.149) 6.603 2.483 ( -0.643 -0.044 3.228) 3.292 2.495 ( 0.529 -0.868 0.919) 1.370 2.744 ( 0.105 -0.177 4.485) 4.490 2.772 ( 1.907 -0.039 -1.061) 2.182 2.865 ( -1.084 0.483 19.403) 19.439 2.888 ( 2.883 -0.348 2.263) 3.681 2.901 ( 0.552 0.093 -0.602) 0.822 3.168 ( -1.200 -0.195 -3.698) 3.893 3.461 ( 2.753 -0.966 -0.891) 3.051 3.637 ( 1.137 -0.669 -21.770) 21.810 5.130 ( -6.312 0.086 0.183) 6.315 5.130 ( -6.223 0.092 0.195) 6.227 6.119 ( 0.907 0.139 2.172) 2.357 6.131 ( 0.627 0.235 1.022) 1.221 6.440 ( -0.578 0.631 2.084) 2.253 6.465 ( -2.289 0.772 -0.578) 2.484 ======================= Grid point 331 (107/129) ======================= q-point: ( 0.33 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( -0.309 0.474 0.706) 0.905 0.832 ( 1.047 0.208 -0.335) 1.119 0.927 ( -1.771 -0.977 2.337) 3.091 0.969 ( -0.172 -0.122 -2.027) 2.037 1.184 ( 0.276 1.228 2.101) 2.449 1.237 ( 2.282 0.021 -3.537) 4.209 1.594 ( -2.316 0.925 1.012) 2.691 1.598 ( -3.132 1.463 0.345) 3.474 1.680 ( -0.251 0.058 0.091) 0.274 1.691 ( 0.392 0.184 -0.919) 1.016 1.726 ( -4.153 -1.720 2.366) 5.079 1.767 ( -4.093 -2.428 -1.883) 5.118 2.315 ( -2.161 -1.047 5.241) 5.764 2.400 ( -0.002 0.854 -3.277) 3.386 2.480 ( 0.386 -1.112 4.096) 4.262 2.519 ( 0.413 -0.439 -1.768) 1.868 2.747 ( 1.000 -0.346 13.041) 13.084 2.785 ( 0.693 0.389 -0.049) 0.797 2.844 ( -1.482 0.754 11.337) 11.458 2.917 ( 1.772 1.736 1.232) 2.770 2.933 ( 2.864 1.608 -0.510) 3.323 3.158 ( -0.016 -0.520 -7.962) 7.979 3.533 ( 2.981 -0.907 -0.218) 3.124 3.680 ( 2.342 -0.338 -18.350) 18.502 5.059 ( -0.551 -0.008 0.044) 0.553 5.060 ( -0.612 -0.006 -0.030) 0.613 6.121 ( -0.512 -0.006 1.881) 1.949 6.124 ( -0.939 0.014 1.798) 2.029 6.407 ( -3.216 0.027 0.281) 3.228 6.409 ( -2.471 0.020 0.086) 2.473 ======================= Grid point 332 (108/129) ======================= q-point: (-0.58 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( -0.796 0.109 2.598) 2.720 0.851 ( 1.063 0.624 -1.751) 2.141 0.909 ( -1.399 -2.107 3.771) 4.540 0.983 ( 0.624 -0.914 -3.517) 3.687 1.139 ( -3.345 -0.729 3.663) 5.014 1.224 ( -2.749 0.841 -5.300) 6.029 1.555 ( -1.089 -0.793 1.059) 1.714 1.564 ( -0.328 0.419 0.270) 0.597 1.634 ( -1.944 0.797 1.520) 2.594 1.677 ( -1.620 -0.194 -2.504) 2.988 1.731 ( 1.065 -2.968 2.654) 4.121 1.772 ( 0.881 -4.227 -1.707) 4.643 2.238 ( -4.886 -0.374 5.596) 7.439 2.333 ( -5.002 1.056 -4.386) 6.737 2.498 ( 0.630 -0.668 2.542) 2.703 2.530 ( 0.718 -0.394 -1.248) 1.493 2.726 ( -6.337 -0.403 2.327) 6.762 2.763 ( -5.127 -0.255 -1.230) 5.278 2.791 ( 1.442 -1.539 24.757) 24.847 3.010 ( 5.665 3.063 0.086) 6.441 3.019 ( 8.814 3.879 -0.604) 9.649 3.166 ( 0.451 -0.521 -10.186) 10.209 3.564 ( 0.055 1.217 1.046) 1.606 3.715 ( 1.233 1.087 -17.074) 17.153 5.114 ( 6.212 -0.317 -0.028) 6.221 5.115 ( 6.257 -0.284 -0.163) 6.265 6.100 ( -1.784 -0.340 1.169) 2.160 6.101 ( -1.547 -0.381 1.086) 1.928 6.343 ( -3.818 -2.129 0.613) 4.414 6.347 ( -3.776 -1.983 0.270) 4.274 ======================= Grid point 333 (109/129) ======================= q-point: (-0.50 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( -1.053 -1.210 3.724) 4.055 0.865 ( 0.106 -0.399 -3.387) 3.412 0.879 ( -3.297 -2.727 5.364) 6.861 0.978 ( -2.417 -1.452 -4.297) 5.139 1.096 ( -1.715 -1.707 2.261) 3.312 1.154 ( -2.718 1.526 -3.959) 5.039 1.554 ( -0.923 -2.785 3.508) 4.573 1.581 ( 1.576 -1.475 -0.195) 2.167 1.597 ( -1.073 0.676 0.184) 1.281 1.637 ( -2.362 0.056 -2.985) 3.807 1.757 ( -0.635 -2.832 3.269) 4.371 1.800 ( -0.939 -4.054 -1.453) 4.408 2.149 ( -4.156 0.322 3.774) 5.623 2.224 ( -5.231 0.423 -4.032) 6.618 2.521 ( 1.560 0.389 2.406) 2.894 2.551 ( 0.337 -0.300 -0.351) 0.571 2.573 ( -8.003 -0.473 3.019) 8.567 2.622 ( -8.680 -0.962 -1.422) 8.848 2.835 ( 1.338 -1.206 21.637) 21.712 3.089 ( 3.764 4.283 1.953) 6.028 3.143 ( 3.940 2.885 -4.018) 6.324 3.197 ( 3.713 0.976 -6.026) 7.145 3.537 ( -0.835 2.605 2.088) 3.442 3.719 ( 0.384 1.836 -18.504) 18.599 5.305 ( 12.244 0.183 0.096) 12.246 5.308 ( 12.854 0.285 -0.287) 12.861 6.037 ( -5.417 -0.727 0.246) 5.471 6.047 ( -4.840 -0.790 -0.801) 4.968 6.293 ( -1.969 -4.013 3.056) 5.415 6.322 ( -0.526 -5.187 -0.020) 5.214 ======================= Grid point 334 (110/129) ======================= q-point: (-0.42 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( -5.581 -3.912 4.776) 8.322 0.811 ( -3.633 1.038 5.706) 6.844 0.851 ( -2.646 -2.280 -5.369) 6.406 0.909 ( -4.157 -0.481 -4.351) 6.037 1.080 ( -0.516 -1.883 1.770) 2.635 1.121 ( -0.103 0.144 -2.568) 2.574 1.497 ( -4.123 1.527 4.512) 6.300 1.556 ( -3.279 2.351 -2.011) 4.509 1.623 ( 1.663 -3.451 1.104) 3.987 1.655 ( 0.835 -4.168 -1.608) 4.545 1.741 ( -1.757 -1.557 3.165) 3.941 1.788 ( -1.829 -3.302 -1.548) 4.080 2.051 ( -6.453 -0.311 2.732) 7.015 2.113 ( -6.924 -1.400 -3.405) 7.842 2.368 ( -10.488 -0.740 1.935) 10.690 2.399 ( -12.016 -0.377 -1.148) 12.077 2.597 ( 4.894 2.333 0.446) 5.440 2.604 ( 3.751 1.674 0.160) 4.110 2.859 ( 0.823 -0.305 20.822) 20.840 3.092 ( -0.510 4.114 0.070) 4.146 3.164 ( 0.306 1.640 0.316) 1.698 3.264 ( 3.131 2.330 -3.084) 4.974 3.527 ( 1.238 1.324 1.317) 2.241 3.722 ( 0.907 0.855 -20.099) 20.138 5.560 ( 12.059 1.438 0.620) 12.160 5.575 ( 12.008 1.536 -0.880) 12.138 5.898 ( -7.739 -1.250 0.846) 7.885 5.929 ( -6.402 -1.810 -2.353) 7.057 6.323 ( 2.108 -4.767 5.808) 7.804 6.397 ( 4.754 -5.645 -2.125) 7.680 ======================= Grid point 335 (111/129) ======================= q-point: (-0.33 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( -8.452 -2.647 7.391) 11.536 0.719 ( -4.292 2.311 3.081) 5.767 0.793 ( -3.877 -1.974 -6.081) 7.477 0.849 ( -1.760 1.622 -4.884) 5.438 1.113 ( 1.314 -4.735 2.080) 5.336 1.142 ( 0.959 -3.780 -0.795) 3.980 1.401 ( -3.898 2.184 5.200) 6.856 1.472 ( -3.924 1.268 -2.842) 5.008 1.610 ( -4.512 1.270 4.521) 6.512 1.652 ( -1.429 -1.289 -0.438) 1.974 1.734 ( -0.288 -2.604 2.978) 3.966 1.815 ( -0.757 -1.699 -4.557) 4.922 1.851 ( -11.916 0.634 3.831) 12.533 1.933 ( -9.677 0.770 -4.178) 10.569 2.194 ( -7.371 -1.681 0.774) 7.600 2.206 ( -7.111 -2.644 -0.451) 7.600 2.663 ( 4.332 3.250 2.556) 5.989 2.708 ( 6.932 3.445 -2.493) 8.132 2.881 ( 1.052 -1.098 17.705) 17.771 3.041 ( -2.229 2.510 -0.646) 3.419 3.137 ( -1.642 2.413 6.034) 6.703 3.297 ( 1.589 1.462 -2.907) 3.621 3.559 ( 1.853 -0.483 0.174) 1.923 3.747 ( 1.519 -0.766 -20.688) 20.758 5.570 ( -10.889 -1.488 0.261) 10.993 5.597 ( -9.547 -1.856 -2.710) 10.096 5.911 ( 8.725 2.310 2.859) 9.468 5.957 ( 8.495 1.770 -1.704) 8.843 6.425 ( 5.135 -4.018 9.031) 11.139 6.568 ( 9.369 -2.776 -6.434) 11.700 ======================= Grid point 336 (112/129) ======================= q-point: (-0.25 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( -2.986 0.115 9.004) 9.487 0.650 ( -0.497 2.648 1.415) 3.043 0.732 ( -2.689 0.560 -5.951) 6.554 0.811 ( -0.718 3.316 -5.933) 6.835 1.133 ( -2.693 -2.518 5.969) 7.016 1.192 ( 0.827 -5.224 -0.517) 5.314 1.337 ( -3.082 -0.591 3.728) 4.873 1.383 ( -6.654 -1.627 -1.086) 6.935 1.480 ( -8.327 1.737 4.619) 9.679 1.506 ( -8.550 3.173 0.101) 9.121 1.661 ( 1.398 2.105 1.339) 2.860 1.702 ( -2.174 1.609 -3.073) 4.094 1.817 ( 3.052 -3.532 4.908) 6.773 1.923 ( 2.469 -0.986 -5.008) 5.670 2.082 ( -6.794 -4.070 1.046) 7.989 2.103 ( -6.199 -5.761 -0.907) 8.511 2.722 ( 3.746 5.246 6.080) 8.861 2.821 ( 6.538 4.727 -4.753) 9.364 2.908 ( 0.445 -2.175 8.749) 9.026 2.981 ( -2.548 1.241 -2.058) 3.503 3.082 ( -1.930 2.693 13.987) 14.374 3.316 ( 1.046 0.631 -3.755) 3.949 3.599 ( 1.282 -2.033 0.063) 2.404 3.785 ( 1.318 -1.801 -20.777) 20.897 5.340 ( -10.715 -0.562 0.424) 10.738 5.364 ( -12.522 -1.473 -2.316) 12.820 6.051 ( 5.679 2.474 3.118) 6.935 6.093 ( 5.207 1.538 -1.060) 5.532 6.551 ( 4.859 -1.965 11.692) 12.813 6.764 ( 8.588 1.229 -11.300) 14.246 ======================= Grid point 337 (113/129) ======================= q-point: (-0.17 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( -0.000 1.657 9.259) 9.406 0.636 ( -0.000 8.606 8.055) 11.788 0.689 ( 0.000 -1.197 -12.637) 12.694 0.777 ( -0.000 4.344 -6.677) 7.966 1.080 ( -0.000 2.913 14.353) 14.645 1.240 ( -0.000 2.567 0.041) 2.567 1.242 ( -0.000 1.812 -0.133) 1.817 1.251 ( 0.000 -3.594 -3.134) 4.769 1.407 ( -0.000 0.191 2.502) 2.509 1.477 ( 0.000 -5.889 -4.816) 7.607 1.691 ( 0.000 -1.906 4.562) 4.945 1.727 ( 0.000 -2.630 -0.873) 2.771 1.937 ( 0.000 -7.997 6.768) 10.476 1.961 ( 0.000 -0.188 0.286) 0.342 1.965 ( 0.000 -0.270 -0.210) 0.342 2.062 ( 0.000 -8.800 -4.542) 9.903 2.726 ( -0.000 7.166 7.867) 10.642 2.872 ( -0.000 10.839 -7.340) 13.090 2.922 ( 0.000 -2.404 0.828) 2.543 2.938 ( 0.000 -2.624 -0.868) 2.763 3.047 ( -0.000 2.040 19.242) 19.350 3.326 ( -0.000 0.378 -5.303) 5.317 3.629 ( 0.000 -3.123 0.684) 3.197 3.811 ( 0.000 -1.887 -20.301) 20.389 5.215 ( -0.000 0.563 0.182) 0.592 5.219 ( -0.000 0.567 -0.233) 0.613 6.096 ( -0.000 1.991 3.068) 3.657 6.138 ( -0.000 1.261 -1.191) 1.735 6.611 ( 0.000 -0.920 12.093) 12.128 6.845 ( -0.000 2.957 -13.315) 13.640 ======================= Grid point 342 (114/129) ======================= q-point: ( 0.25 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( -0.790 -0.000 0.614) 1.000 0.833 ( 1.821 0.000 -0.166) 1.828 0.921 ( -1.944 -0.000 2.438) 3.118 0.968 ( -0.390 -0.000 -2.483) 2.513 1.192 ( -0.094 -0.000 1.658) 1.661 1.237 ( 2.745 0.000 -3.064) 4.114 1.601 ( -2.476 -0.000 1.541) 2.916 1.610 ( -3.386 -0.000 0.572) 3.434 1.681 ( 0.879 0.000 0.097) 0.884 1.689 ( 0.105 0.000 -0.634) 0.642 1.719 ( -5.078 -0.000 0.894) 5.156 1.746 ( -5.530 -0.000 -1.621) 5.763 2.309 ( -1.986 -0.000 6.061) 6.378 2.405 ( -0.032 -0.000 -3.691) 3.691 2.472 ( 0.443 0.000 4.595) 4.616 2.517 ( 0.301 0.000 -2.172) 2.193 2.744 ( 0.636 0.000 13.038) 13.054 2.788 ( 0.858 0.000 -0.133) 0.868 2.849 ( -1.685 -0.000 11.175) 11.302 2.929 ( 2.281 0.000 1.131) 2.546 2.944 ( 3.203 0.000 -0.464) 3.237 3.155 ( -0.008 -0.000 -7.756) 7.756 3.527 ( 3.471 0.000 -0.105) 3.472 3.678 ( 2.709 0.000 -18.557) 18.754 5.059 ( -0.637 -0.000 0.043) 0.638 5.059 ( -0.706 -0.000 -0.032) 0.707 6.121 ( -0.592 -0.000 1.883) 1.974 6.124 ( -1.086 -0.000 1.790) 2.093 6.407 ( -3.717 -0.000 0.281) 3.727 6.409 ( -2.848 -0.000 0.092) 2.850 ======================= Grid point 343 (115/129) ======================= q-point: (-0.67 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( -1.334 -0.004 2.982) 3.267 0.860 ( 0.907 0.661 -2.293) 2.553 0.888 ( -1.727 -1.149 4.437) 4.898 0.974 ( 0.321 -0.433 -4.171) 4.206 1.129 ( -4.668 -0.598 4.313) 6.384 1.229 ( -2.977 0.128 -6.186) 6.866 1.554 ( -2.115 0.390 2.319) 3.162 1.570 ( -0.892 0.142 1.138) 1.452 1.657 ( -1.084 2.742 0.212) 2.956 1.677 ( -0.179 0.148 -1.222) 1.244 1.701 ( 0.400 -1.677 0.380) 1.765 1.720 ( 0.589 -3.861 -1.618) 4.228 2.236 ( -4.258 0.028 6.359) 7.653 2.343 ( -5.087 0.484 -4.912) 7.088 2.491 ( 0.930 -0.401 2.579) 2.771 2.525 ( 0.912 -0.294 -1.673) 1.928 2.724 ( -6.705 -0.029 2.325) 7.097 2.759 ( -3.327 -0.323 -0.124) 3.345 2.780 ( -0.986 -0.363 24.163) 24.186 3.037 ( 5.879 1.227 0.489) 6.026 3.053 ( 8.898 1.512 -1.149) 9.098 3.161 ( 0.469 -0.288 -10.996) 11.009 3.573 ( 0.940 0.369 1.374) 1.705 3.724 ( 1.704 0.361 -16.671) 16.762 5.111 ( 6.206 -0.121 -0.058) 6.207 5.113 ( 6.249 -0.107 -0.224) 6.253 6.097 ( -1.674 -0.138 1.200) 2.064 6.099 ( -1.741 -0.098 0.898) 1.962 6.324 ( -4.609 -0.858 0.748) 4.747 6.331 ( -4.862 -0.673 0.051) 4.909 ======================= Grid point 344 (116/129) ======================= q-point: (-0.58 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( -3.101 -2.309 5.374) 6.620 0.860 ( -0.742 -0.255 3.332) 3.423 0.863 ( -1.555 -0.428 -1.786) 2.406 0.963 ( -2.216 -0.849 -4.711) 5.275 1.071 ( -1.821 -1.959 3.866) 4.701 1.165 ( -2.657 0.335 -5.916) 6.494 1.524 ( -1.227 -1.818 3.311) 3.971 1.566 ( 0.591 -0.976 -0.834) 1.414 1.623 ( -1.080 3.123 1.067) 3.473 1.653 ( -1.530 2.303 -1.807) 3.303 1.723 ( -0.319 -2.931 1.483) 3.300 1.750 ( -0.459 -4.086 -1.505) 4.379 2.155 ( -4.022 0.534 3.911) 5.636 2.230 ( -5.828 0.429 -3.992) 7.077 2.519 ( 0.883 -0.475 2.045) 2.278 2.530 ( -4.934 -1.813 1.427) 5.446 2.587 ( -1.997 1.366 0.840) 2.561 2.616 ( -7.881 -0.119 -0.595) 7.904 2.821 ( 2.069 -0.951 21.755) 21.874 3.130 ( 3.751 2.541 1.639) 4.818 3.159 ( 1.268 0.231 -7.063) 7.180 3.215 ( 5.919 1.607 -4.305) 7.494 3.562 ( -1.012 1.533 2.396) 3.019 3.737 ( 0.182 1.033 -17.539) 17.570 5.306 ( 12.813 0.131 0.038) 12.814 5.311 ( 13.565 0.200 -0.458) 13.574 6.032 ( -5.632 -0.110 -0.086) 5.634 6.039 ( -5.303 -0.540 -0.848) 5.397 6.254 ( -2.349 -2.236 2.237) 3.940 6.269 ( -1.379 -3.384 0.720) 3.725 ======================= Grid point 345 (117/129) ======================= q-point: (-0.50 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( -4.505 -2.699 5.752) 7.788 0.826 ( -3.612 -0.819 -3.730) 5.256 0.829 ( -1.476 0.734 2.430) 2.937 0.900 ( -3.828 -1.071 -2.841) 4.886 1.058 ( -1.031 -1.645 2.897) 3.487 1.124 ( -1.297 0.380 -3.809) 4.042 1.507 ( -2.527 -0.401 5.112) 5.717 1.583 ( -2.686 0.845 -2.047) 3.481 1.599 ( -0.250 -0.040 -0.206) 0.326 1.612 ( 2.129 -1.721 -1.174) 2.979 1.722 ( -0.984 -1.547 2.032) 2.738 1.751 ( -1.173 -2.753 -1.052) 3.172 2.053 ( -6.368 0.481 2.088) 6.719 2.100 ( -7.727 -0.874 -2.617) 8.205 2.350 ( -10.257 -1.837 2.502) 10.716 2.388 ( -11.700 -1.111 -1.337) 11.828 2.623 ( 5.890 1.842 0.794) 6.222 2.626 ( 3.863 1.882 0.129) 4.299 2.858 ( 1.241 0.034 20.218) 20.256 3.132 ( -1.272 2.271 -5.243) 5.853 3.180 ( 0.508 1.289 4.229) 4.450 3.289 ( 2.459 1.625 -2.637) 3.955 3.541 ( 0.028 0.873 1.465) 1.705 3.731 ( -0.004 0.588 -19.541) 19.549 5.578 ( 12.451 1.339 0.520) 12.534 5.593 ( 11.824 1.387 -1.091) 11.955 5.885 ( -7.155 -0.696 0.529) 7.208 5.908 ( -6.393 -1.701 -1.714) 6.833 6.273 ( 2.264 -3.370 4.790) 6.279 6.334 ( 5.514 -4.560 -1.738) 7.363 ======================= Grid point 346 (118/129) ======================= q-point: (-0.42 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( -5.787 0.920 5.551) 8.071 0.727 ( -5.590 -0.471 -5.074) 7.564 0.799 ( -0.813 2.069 1.642) 2.763 0.859 ( -0.879 -0.328 -2.529) 2.698 1.056 ( -0.553 -4.103 2.752) 4.972 1.103 ( -1.614 -2.585 -2.189) 3.752 1.431 ( -3.574 2.692 4.766) 6.537 1.493 ( -4.473 2.260 -2.387) 5.551 1.618 ( -1.860 -1.143 2.197) 3.097 1.636 ( -0.444 -0.680 0.206) 0.838 1.707 ( -0.516 -1.213 3.306) 3.559 1.779 ( 1.994 -3.350 -2.531) 4.648 1.871 ( -11.414 1.735 2.082) 11.731 1.934 ( -8.510 -0.617 -3.364) 9.171 2.176 ( -9.017 -1.255 0.273) 9.108 2.178 ( -8.032 -1.954 0.182) 8.268 2.698 ( 4.615 2.423 2.226) 5.667 2.743 ( 6.797 2.290 -2.326) 7.540 2.876 ( 0.831 0.169 18.149) 18.169 3.070 ( -3.112 2.176 -3.183) 4.955 3.160 ( -1.533 1.432 7.913) 8.186 3.310 ( 0.759 0.686 -1.642) 1.934 3.552 ( 0.956 -0.574 -0.476) 1.212 3.737 ( 0.639 -0.761 -21.009) 21.032 5.555 ( -11.148 -0.948 0.118) 11.189 5.579 ( -10.589 -1.181 -2.473) 10.938 5.938 ( 9.652 1.981 2.942) 10.283 5.974 ( 9.028 1.074 -0.533) 9.107 6.379 ( 6.143 -3.422 9.022) 11.438 6.534 ( 11.712 -2.713 -7.621) 14.234 ======================= Grid point 347 (119/129) ======================= q-point: (-0.33 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( -1.505 2.209 5.390) 6.016 0.653 ( -1.711 -1.372 -7.546) 7.858 0.773 ( 0.497 5.271 2.978) 6.075 0.849 ( 0.173 2.714 -3.587) 4.501 1.073 ( -2.187 -6.661 3.183) 7.699 1.105 ( -0.459 -8.522 0.251) 8.538 1.349 ( -3.091 2.582 3.123) 5.096 1.383 ( -5.741 1.508 -1.236) 6.063 1.512 ( -6.922 3.120 4.943) 9.060 1.556 ( -8.354 4.162 -0.046) 9.334 1.679 ( -0.518 1.341 1.763) 2.275 1.721 ( -2.050 -0.219 -1.983) 2.861 1.782 ( 1.523 -1.085 5.661) 5.962 1.905 ( 2.719 -1.982 -6.187) 7.043 2.046 ( -6.149 -2.199 0.141) 6.532 2.050 ( -6.453 -3.181 -0.085) 7.195 2.774 ( 4.411 3.070 5.159) 7.450 2.848 ( 4.212 0.352 -3.229) 5.319 2.889 ( 0.104 -0.632 11.177) 11.195 3.003 ( -1.855 1.830 -3.941) 4.725 3.112 ( -1.838 2.342 14.105) 14.416 3.320 ( 0.435 -0.091 -1.508) 1.572 3.577 ( 0.778 -1.476 -1.520) 2.257 3.762 ( 0.854 -1.905 -21.863) 21.962 5.335 ( -9.696 -0.301 0.222) 9.703 5.351 ( -11.068 -0.837 -1.502) 11.200 6.079 ( 5.191 1.993 2.945) 6.292 6.106 ( 4.480 0.658 0.325) 4.540 6.528 ( 6.053 -1.753 12.979) 14.427 6.775 ( 10.089 0.485 -13.286) 16.690 ======================= Grid point 348 (120/129) ======================= q-point: (-0.25 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( -0.000 1.867 5.965) 6.250 0.665 ( 0.000 -2.656 -11.098) 11.411 0.740 ( -0.000 8.157 5.097) 9.619 0.829 ( -0.000 3.957 -4.141) 5.728 1.075 ( 0.000 -4.600 8.800) 9.930 1.173 ( 0.000 -9.560 -1.236) 9.640 1.265 ( -0.000 2.368 0.806) 2.502 1.283 ( -0.000 4.080 -1.084) 4.222 1.410 ( -0.000 2.205 6.091) 6.478 1.458 ( -0.000 2.606 -1.202) 2.870 1.693 ( -0.000 0.180 1.527) 1.538 1.703 ( 0.000 -0.027 0.352) 0.353 1.854 ( 0.000 -5.998 5.456) 8.109 1.957 ( 0.000 -0.421 0.287) 0.509 1.962 ( 0.000 -0.298 -0.215) 0.368 1.983 ( 0.000 -4.585 -6.409) 7.880 2.804 ( -0.000 5.851 10.117) 11.687 2.889 ( 0.000 -2.903 0.686) 2.983 2.902 ( 0.000 -3.185 -0.692) 3.259 2.971 ( -0.000 5.375 -8.490) 10.048 3.074 ( -0.000 2.659 20.332) 20.505 3.326 ( 0.000 -0.323 -2.468) 2.489 3.597 ( 0.000 -2.175 -1.057) 2.418 3.785 ( 0.000 -2.313 -21.857) 21.979 5.223 ( -0.000 0.644 0.208) 0.677 5.227 ( -0.000 0.648 -0.211) 0.681 6.119 ( -0.000 1.781 3.016) 3.503 6.148 ( -0.000 0.439 0.144) 0.462 6.600 ( 0.000 -0.848 13.982) 14.008 6.875 ( -0.000 1.953 -15.498) 15.620 ======================= Grid point 355 (121/129) ======================= q-point: (-0.67 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( -3.801 -0.000 6.409) 7.452 0.859 ( -0.598 -0.000 5.758) 5.789 0.861 ( -1.393 -0.000 -4.924) 5.117 0.958 ( -2.136 -0.000 -4.709) 5.171 1.058 ( -1.806 -0.000 4.536) 4.883 1.166 ( -2.444 -0.000 -6.764) 7.192 1.513 ( -1.724 -0.000 3.562) 3.958 1.560 ( -0.023 -0.000 -0.958) 0.958 1.652 ( -1.513 -0.000 1.587) 2.193 1.683 ( -1.123 -0.000 -1.356) 1.761 1.690 ( -0.049 -0.000 0.801) 0.802 1.716 ( 0.329 0.000 -2.093) 2.118 2.159 ( -3.985 -0.000 3.961) 5.619 2.233 ( -6.044 -0.000 -3.923) 7.205 2.516 ( 1.038 0.000 1.561) 1.875 2.517 ( -6.123 -0.000 1.839) 6.393 2.596 ( -1.147 -0.000 0.143) 1.156 2.616 ( -7.443 -0.000 0.005) 7.443 2.815 ( 2.357 0.000 21.979) 22.105 3.148 ( 4.316 0.000 3.893) 5.812 3.158 ( 0.310 0.000 -10.252) 10.257 3.226 ( 6.084 0.000 -3.943) 7.250 3.572 ( -1.058 -0.000 2.481) 2.697 3.743 ( 0.120 0.000 -17.194) 17.195 5.307 ( 13.041 0.000 0.018) 13.041 5.313 ( 13.852 0.000 -0.525) 13.862 6.033 ( -5.566 -0.000 -0.419) 5.582 6.035 ( -5.656 -0.000 -0.670) 5.695 6.242 ( -2.371 -0.000 1.635) 2.880 6.246 ( -1.805 -0.000 1.311) 2.231 ======================= Grid point 357 (122/129) ======================= q-point: (-0.58 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( -2.402 -0.781 6.026) 6.534 0.816 ( -2.893 -0.326 -6.713) 7.317 0.840 ( -1.546 0.511 3.818) 4.150 0.886 ( -4.778 -0.853 -1.615) 5.115 1.044 ( -0.387 -0.599 4.172) 4.233 1.129 ( -1.719 0.329 -4.383) 4.719 1.494 ( -0.688 -0.951 4.795) 4.936 1.573 ( 0.489 -1.007 -3.330) 3.513 1.602 ( -2.235 0.677 1.512) 2.782 1.629 ( -2.566 1.732 -1.465) 3.425 1.705 ( 0.635 -1.100 1.275) 1.800 1.725 ( -0.008 -1.330 -1.065) 1.704 2.059 ( -6.214 0.362 1.658) 6.441 2.092 ( -8.630 -0.350 -1.836) 8.830 2.332 ( -10.023 -0.897 2.863) 10.463 2.377 ( -11.333 -0.560 -1.653) 11.466 2.639 ( 6.106 0.680 1.336) 6.287 2.644 ( 3.901 0.817 -0.155) 3.988 2.858 ( 1.738 0.018 19.865) 19.941 3.147 ( -1.318 0.507 -8.854) 8.966 3.194 ( 0.470 0.736 7.089) 7.142 3.302 ( 1.855 0.535 -2.331) 3.027 3.548 ( -0.768 0.294 1.522) 1.730 3.736 ( -0.548 0.207 -19.261) 19.270 5.590 ( 12.799 0.574 0.446) 12.820 5.605 ( 11.669 0.577 -1.207) 11.746 5.882 ( -6.799 0.187 -0.069) 6.802 5.890 ( -6.462 -1.119 -0.854) 6.613 6.245 ( 2.263 -1.171 3.932) 4.685 6.294 ( 6.053 -1.813 -1.323) 6.456 ======================= Grid point 358 (123/129) ======================= q-point: (-0.50 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( -3.157 3.019 3.075) 5.342 0.727 ( -5.476 0.549 -5.801) 7.997 0.815 ( -0.078 0.191 1.464) 1.479 0.836 ( -0.901 -3.063 0.037) 3.193 1.027 ( -1.923 -0.695 3.200) 3.797 1.081 ( -3.396 -1.031 -2.357) 4.260 1.464 ( -2.071 2.672 4.678) 5.772 1.525 ( -4.010 2.890 -2.135) 5.384 1.588 ( 0.107 -2.803 2.384) 3.681 1.619 ( -0.544 -2.658 -1.321) 3.018 1.714 ( -0.127 1.817 2.285) 2.922 1.746 ( 1.547 -1.936 -0.557) 2.539 1.883 ( -10.827 -0.023 1.322) 10.907 1.923 ( -7.499 -0.689 -2.439) 7.915 2.159 ( -8.090 -1.067 0.567) 8.180 2.165 ( -9.282 -0.676 -0.145) 9.308 2.720 ( 4.261 1.245 1.941) 4.845 2.764 ( 6.290 1.215 -2.043) 6.724 2.881 ( 0.906 0.556 18.263) 18.294 3.091 ( -3.664 1.194 -5.075) 6.372 3.173 ( -1.581 0.732 9.452) 9.612 3.314 ( 0.103 0.105 -0.630) 0.647 3.546 ( 0.468 -0.387 -1.029) 1.195 3.729 ( -0.014 -0.491 -21.320) 21.325 5.546 ( -11.293 -0.446 0.037) 11.302 5.568 ( -11.173 -0.542 -2.347) 11.430 5.958 ( 10.181 1.261 2.860) 10.650 5.983 ( 9.088 0.406 0.569) 9.115 6.345 ( 6.890 -1.985 8.769) 11.328 6.507 ( 13.523 -1.691 -8.376) 15.997 ======================= Grid point 359 (124/129) ======================= q-point: (-0.42 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( -1.217 4.213 1.945) 4.798 0.640 ( -2.448 -0.285 -6.440) 6.895 0.828 ( 1.865 2.813 2.308) 4.089 0.864 ( 1.401 -0.809 -1.091) 1.951 0.991 ( -3.001 -5.961 2.117) 7.002 1.014 ( -4.446 -5.414 -0.390) 7.017 1.390 ( -4.130 3.715 2.338) 6.027 1.412 ( -4.702 2.908 -0.370) 5.540 1.550 ( -5.212 2.927 4.229) 7.323 1.592 ( -3.024 1.559 -0.525) 3.442 1.690 ( -0.002 -2.775 2.236) 3.564 1.703 ( -4.329 1.831 1.513) 4.938 1.788 ( 1.300 0.707 2.682) 3.064 1.878 ( 1.994 -2.209 -5.548) 6.296 2.023 ( -5.708 -1.297 0.308) 5.861 2.027 ( -6.031 -1.084 -0.198) 6.131 2.794 ( 3.650 0.511 2.952) 4.722 2.843 ( 1.495 -0.814 -1.972) 2.605 2.898 ( 1.002 1.697 14.167) 14.304 3.016 ( -2.414 0.214 -2.136) 3.230 3.138 ( -0.935 1.870 11.411) 11.601 3.316 ( 0.046 -0.394 0.201) 0.445 3.563 ( 0.723 -0.789 -3.032) 3.215 3.741 ( 0.460 -1.468 -22.637) 22.689 5.333 ( -8.974 -0.107 0.107) 8.975 5.343 ( -10.081 -0.371 -1.078) 10.146 6.098 ( 4.609 1.160 2.681) 5.457 6.111 ( 4.011 0.169 1.538) 4.299 6.510 ( 7.110 -1.170 13.698) 15.477 6.777 ( 11.148 0.037 -14.405) 18.215 ======================= Grid point 360 (125/129) ======================= q-point: (-0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( -0.000 3.287 2.423) 4.084 0.633 ( 0.000 -2.122 -8.150) 8.421 0.825 ( -0.000 5.801 2.574) 6.347 0.869 ( -0.000 2.637 -1.979) 3.297 0.989 ( 0.000 -8.402 4.538) 9.549 1.039 ( 0.000 -11.724 -0.207) 11.726 1.297 ( -0.000 2.799 1.868) 3.365 1.335 ( -0.000 4.215 -2.025) 4.676 1.462 ( -0.000 5.101 6.945) 8.617 1.517 ( -0.000 6.680 -0.296) 6.686 1.680 ( 0.000 -0.981 2.161) 2.374 1.713 ( 0.000 -1.005 -1.100) 1.490 1.808 ( 0.000 -0.687 6.211) 6.249 1.937 ( 0.000 -3.448 -6.730) 7.562 1.951 ( 0.000 -0.569 0.416) 0.705 1.958 ( 0.000 -0.293 -0.357) 0.462 2.855 ( 0.000 -2.641 0.527) 2.693 2.865 ( 0.000 -2.917 -0.494) 2.959 2.868 ( -0.000 4.692 11.415) 12.341 3.002 ( -0.000 0.204 0.045) 0.209 3.113 ( -0.000 3.457 12.685) 13.148 3.320 ( 0.000 -0.630 -0.127) 0.643 3.577 ( 0.000 -1.073 -3.229) 3.402 3.758 ( 0.000 -2.084 -22.929) 23.023 5.230 ( -0.000 0.553 0.234) 0.600 5.234 ( -0.000 0.555 -0.189) 0.586 6.136 ( -0.000 1.001 2.827) 2.998 6.150 ( -0.000 0.025 1.371) 1.371 6.592 ( 0.000 -0.588 15.193) 15.204 6.892 ( -0.000 0.951 -16.573) 16.601 ======================= Grid point 369 (126/129) ======================= q-point: (-0.58 0.42 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( -1.477 -0.000 1.703) 2.255 0.733 ( -5.771 -0.000 -5.497) 7.970 0.808 ( -0.984 -0.000 1.501) 1.794 0.814 ( -0.728 -0.000 0.438) 0.850 1.026 ( -1.948 -0.000 3.164) 3.715 1.075 ( -4.056 -0.000 -1.867) 4.465 1.485 ( -0.624 -0.000 4.858) 4.898 1.549 ( -3.424 -0.000 -0.836) 3.524 1.573 ( -0.334 -0.000 0.507) 0.607 1.589 ( -0.748 -0.000 -0.734) 1.048 1.730 ( 0.495 0.000 0.451) 0.670 1.733 ( 1.678 0.000 0.409) 1.727 1.879 ( -11.510 -0.000 1.883) 11.664 1.920 ( -7.048 -0.000 -2.289) 7.410 2.153 ( -7.760 -0.000 0.657) 7.788 2.161 ( -9.420 -0.000 -0.303) 9.425 2.728 ( 4.022 0.000 1.876) 4.438 2.771 ( 6.067 0.000 -1.958) 6.375 2.885 ( 1.012 0.000 18.268) 18.296 3.098 ( -3.849 -0.000 -5.666) 6.849 3.177 ( -1.677 -0.000 9.937) 10.078 3.315 ( -0.124 -0.000 -0.232) 0.263 3.544 ( 0.330 0.000 -1.251) 1.294 3.726 ( -0.255 -0.000 -21.450) 21.452 5.544 ( -11.338 -0.000 0.012) 11.338 5.565 ( -11.364 -0.000 -2.311) 11.597 5.966 ( 10.396 0.000 2.759) 10.756 5.985 ( 8.995 0.000 1.080) 9.059 6.333 ( 7.165 0.000 8.624) 11.212 6.496 ( 14.220 0.000 -8.641) 16.640 ======================= Grid point 371 (127/129) ======================= q-point: (-0.50 0.42 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( -1.427 3.801 -0.716) 4.122 0.642 ( -2.602 -0.041 -3.714) 4.535 0.829 ( 1.755 -2.727 0.837) 3.349 0.834 ( 1.802 -1.559 0.353) 2.409 0.957 ( -4.547 -0.181 1.429) 4.769 0.977 ( -5.716 -1.316 -0.672) 5.904 1.427 ( -6.741 1.965 1.662) 7.215 1.442 ( -3.539 1.667 0.566) 3.952 1.575 ( -0.806 1.005 3.523) 3.751 1.599 ( -0.651 0.050 0.425) 0.779 1.661 ( -2.927 -1.333 3.895) 5.051 1.725 ( -2.633 1.146 -1.898) 3.442 1.789 ( 2.046 -0.321 3.046) 3.683 1.859 ( 0.983 -0.817 -4.190) 4.381 2.015 ( -5.504 -0.135 0.245) 5.511 2.018 ( -5.837 -0.478 -0.043) 5.856 2.795 ( 2.590 -0.068 2.274) 3.448 2.835 ( 0.148 -0.377 -1.475) 1.529 2.918 ( 2.337 1.138 15.671) 15.885 3.013 ( -3.762 -0.377 -0.299) 3.793 3.154 ( -0.236 0.720 8.907) 8.939 3.312 ( -0.085 -0.193 1.072) 1.093 3.557 ( 0.799 -0.234 -3.899) 3.987 3.728 ( 0.238 -0.556 -23.026) 23.034 5.332 ( -8.608 -0.021 0.058) 8.608 5.341 ( -9.597 -0.099 -0.901) 9.640 6.108 ( 4.136 0.421 2.522) 4.863 6.111 ( 3.868 -0.042 2.253) 4.477 6.501 ( 7.737 -0.404 13.957) 15.963 6.777 ( 11.694 -0.039 -14.898) 18.939 ======================= Grid point 372 (128/129) ======================= q-point: (-0.42 0.42 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( -0.000 4.245 -0.220) 4.250 0.621 ( -0.000 0.086 -4.541) 4.542 0.878 ( -0.000 2.905 0.872) 3.033 0.892 ( -0.000 1.190 -0.625) 1.344 0.894 ( 0.000 -6.594 1.395) 6.740 0.907 ( 0.000 -9.265 0.572) 9.283 1.327 ( -0.000 2.017 2.683) 3.356 1.378 ( -0.000 2.719 -2.550) 3.728 1.521 ( -0.000 4.561 7.243) 8.559 1.590 ( -0.000 3.578 -0.274) 3.589 1.669 ( 0.000 -1.127 2.596) 2.830 1.692 ( 0.000 -0.059 -0.002) 0.059 1.820 ( -0.000 1.037 3.122) 3.289 1.897 ( 0.000 -2.802 -4.845) 5.597 1.945 ( 0.000 -0.427 0.569) 0.711 1.955 ( 0.000 -0.214 -0.530) 0.571 2.828 ( 0.000 -1.585 0.396) 1.634 2.835 ( 0.000 -1.763 -0.331) 1.794 2.918 ( -0.000 3.629 12.469) 12.987 2.990 ( 0.000 -1.853 6.299) 6.566 3.147 ( -0.000 2.036 6.838) 7.135 3.313 ( 0.000 -0.425 1.256) 1.326 3.569 ( 0.000 -0.372 -4.773) 4.788 3.737 ( 0.000 -1.245 -23.494) 23.527 5.236 ( -0.000 0.317 0.252) 0.405 5.240 ( -0.000 0.318 -0.172) 0.362 6.144 ( -0.000 0.364 2.776) 2.800 6.149 ( 0.000 -0.068 2.213) 2.214 6.586 ( 0.000 -0.277 15.692) 15.694 6.900 ( -0.000 0.336 -17.043) 17.046 ======================= Grid point 384 (129/129) ======================= q-point: ( 0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.98e-04 2.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( -0.000 0.000 -1.734) 1.734 0.626 ( -0.000 0.000 -2.296) 2.296 0.841 ( 0.000 -0.000 1.166) 1.166 0.851 ( -0.000 0.000 -0.148) 0.148 0.897 ( -0.000 0.000 0.088) 0.088 0.898 ( 0.000 -0.000 0.018) 0.018 1.340 ( -0.000 0.000 2.970) 2.970 1.395 ( -0.000 0.000 -2.702) 2.702 1.562 ( -0.000 0.000 6.979) 6.979 1.591 ( 0.000 -0.000 4.435) 4.435 1.662 ( 0.000 -0.000 0.334) 0.334 1.707 ( -0.000 0.000 -3.986) 3.986 1.821 ( 0.000 -0.000 3.331) 3.331 1.881 ( -0.000 0.000 -3.025) 3.025 1.942 ( -0.000 0.000 0.635) 0.635 1.954 ( -0.000 0.000 -0.606) 0.606 2.819 ( 0.000 -0.000 0.345) 0.345 2.825 ( -0.000 0.000 -0.267) 0.267 2.950 ( 0.000 -0.000 16.486) 16.486 2.968 ( -0.000 0.000 4.333) 4.333 3.160 ( -0.000 0.000 5.275) 5.275 3.311 ( -0.000 0.000 1.708) 1.708 3.567 ( 0.000 -0.000 -5.308) 5.308 3.730 ( -0.000 0.000 -23.663) 23.663 5.237 ( -0.000 0.000 0.258) 0.258 5.242 ( -0.000 0.000 -0.166) 0.166 6.146 ( -0.000 0.000 2.770) 2.770 6.149 ( 0.000 -0.000 2.533) 2.533 6.585 ( -0.000 0.000 15.796) 15.796 6.901 ( 0.000 -0.000 -17.175) 17.175 =================== 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 3/21600 10.0 10.316 10.066 7.543 0.000 0.000 -0.000 3/21600 20.0 3.071 2.556 2.420 0.000 0.000 -0.000 3/21600 30.0 1.965 1.450 1.763 0.000 0.000 -0.000 3/21600 40.0 1.551 1.043 1.613 0.000 0.000 -0.000 3/21600 50.0 1.330 0.828 1.525 0.000 0.000 -0.000 3/21600 60.0 1.189 0.692 1.433 0.000 0.000 -0.000 3/21600 70.0 1.087 0.597 1.338 0.000 0.000 -0.000 3/21600 80.0 1.006 0.527 1.245 0.000 0.000 -0.000 3/21600 90.0 0.938 0.472 1.159 0.000 0.000 -0.000 3/21600 100.0 0.879 0.428 1.080 0.000 0.000 -0.000 3/21600 110.0 0.826 0.391 1.009 0.000 0.000 -0.000 3/21600 120.0 0.778 0.361 0.945 0.000 0.000 -0.000 3/21600 130.0 0.735 0.335 0.887 0.000 0.000 -0.000 3/21600 140.0 0.696 0.312 0.836 0.000 0.000 -0.000 3/21600 150.0 0.661 0.293 0.789 0.000 0.000 -0.000 3/21600 160.0 0.628 0.275 0.747 0.000 0.000 -0.000 3/21600 170.0 0.599 0.260 0.709 0.000 0.000 -0.000 3/21600 180.0 0.572 0.246 0.675 0.000 0.000 -0.000 3/21600 190.0 0.547 0.234 0.643 0.000 0.000 -0.000 3/21600 200.0 0.523 0.222 0.614 0.000 0.000 -0.000 3/21600 210.0 0.502 0.212 0.588 0.000 0.000 -0.000 3/21600 220.0 0.482 0.203 0.563 0.000 0.000 -0.000 3/21600 230.0 0.464 0.194 0.541 0.000 0.000 -0.000 3/21600 240.0 0.447 0.187 0.520 0.000 0.000 -0.000 3/21600 250.0 0.431 0.179 0.501 0.000 0.000 -0.000 3/21600 260.0 0.416 0.173 0.483 0.000 0.000 -0.000 3/21600 270.0 0.402 0.166 0.466 0.000 0.000 -0.000 3/21600 280.0 0.389 0.161 0.450 0.000 0.000 -0.000 3/21600 290.0 0.377 0.155 0.435 0.000 0.000 -0.000 3/21600 300.0 0.365 0.150 0.422 0.000 0.000 -0.000 3/21600 310.0 0.355 0.145 0.409 0.000 0.000 -0.000 3/21600 320.0 0.344 0.141 0.397 0.000 0.000 -0.000 3/21600 330.0 0.335 0.137 0.385 0.000 0.000 -0.000 3/21600 340.0 0.325 0.133 0.374 0.000 0.000 -0.000 3/21600 350.0 0.317 0.129 0.364 0.000 0.000 -0.000 3/21600 360.0 0.309 0.126 0.354 0.000 0.000 -0.000 3/21600 370.0 0.301 0.122 0.345 0.000 0.000 -0.000 3/21600 380.0 0.293 0.119 0.336 0.000 0.000 -0.000 3/21600 390.0 0.286 0.116 0.328 0.000 0.000 -0.000 3/21600 400.0 0.279 0.113 0.320 0.000 0.000 -0.000 3/21600 410.0 0.273 0.110 0.312 0.000 0.000 -0.000 3/21600 420.0 0.267 0.108 0.305 0.000 0.000 -0.000 3/21600 430.0 0.261 0.105 0.298 0.000 0.000 -0.000 3/21600 440.0 0.255 0.103 0.292 0.000 0.000 -0.000 3/21600 450.0 0.250 0.101 0.285 0.000 0.000 -0.000 3/21600 460.0 0.244 0.099 0.279 0.000 0.000 -0.000 3/21600 470.0 0.239 0.097 0.273 0.000 0.000 -0.000 3/21600 480.0 0.235 0.095 0.268 0.000 0.000 -0.000 3/21600 490.0 0.230 0.093 0.263 0.000 0.000 -0.000 3/21600 500.0 0.226 0.091 0.257 0.000 0.000 -0.000 3/21600 510.0 0.221 0.089 0.252 0.000 0.000 -0.000 3/21600 520.0 0.217 0.087 0.248 0.000 0.000 -0.000 3/21600 530.0 0.213 0.086 0.243 0.000 0.000 -0.000 3/21600 540.0 0.209 0.084 0.239 0.000 0.000 -0.000 3/21600 550.0 0.206 0.083 0.234 0.000 0.000 -0.000 3/21600 560.0 0.202 0.081 0.230 0.000 0.000 -0.000 3/21600 570.0 0.199 0.080 0.226 0.000 0.000 -0.000 3/21600 580.0 0.195 0.078 0.223 0.000 0.000 -0.000 3/21600 590.0 0.192 0.077 0.219 0.000 0.000 -0.000 3/21600 600.0 0.189 0.076 0.215 0.000 0.000 -0.000 3/21600 610.0 0.186 0.075 0.212 0.000 0.000 -0.000 3/21600 620.0 0.183 0.073 0.208 0.000 0.000 -0.000 3/21600 630.0 0.180 0.072 0.205 0.000 0.000 -0.000 3/21600 640.0 0.178 0.071 0.202 0.000 0.000 -0.000 3/21600 650.0 0.175 0.070 0.199 0.000 0.000 -0.000 3/21600 660.0 0.172 0.069 0.196 0.000 0.000 -0.000 3/21600 670.0 0.170 0.068 0.193 0.000 0.000 -0.000 3/21600 680.0 0.167 0.067 0.190 0.000 0.000 -0.000 3/21600 690.0 0.165 0.066 0.188 0.000 0.000 -0.000 3/21600 700.0 0.163 0.065 0.185 0.000 0.000 -0.000 3/21600 710.0 0.160 0.064 0.182 0.000 0.000 -0.000 3/21600 720.0 0.158 0.063 0.180 0.000 0.000 -0.000 3/21600 730.0 0.156 0.062 0.177 0.000 0.000 -0.000 3/21600 740.0 0.154 0.062 0.175 0.000 0.000 -0.000 3/21600 750.0 0.152 0.061 0.173 0.000 0.000 -0.000 3/21600 760.0 0.150 0.060 0.170 0.000 0.000 -0.000 3/21600 770.0 0.148 0.059 0.168 0.000 0.000 -0.000 3/21600 780.0 0.146 0.058 0.166 0.000 0.000 -0.000 3/21600 790.0 0.145 0.058 0.164 0.000 0.000 -0.000 3/21600 800.0 0.143 0.057 0.162 0.000 0.000 -0.000 3/21600 810.0 0.141 0.056 0.160 0.000 0.000 -0.000 3/21600 820.0 0.139 0.056 0.158 0.000 0.000 -0.000 3/21600 830.0 0.138 0.055 0.156 0.000 0.000 -0.000 3/21600 840.0 0.136 0.054 0.154 0.000 0.000 -0.000 3/21600 850.0 0.134 0.054 0.153 0.000 0.000 -0.000 3/21600 860.0 0.133 0.053 0.151 0.000 0.000 -0.000 3/21600 870.0 0.131 0.052 0.149 0.000 0.000 -0.000 3/21600 880.0 0.130 0.052 0.147 0.000 0.000 -0.000 3/21600 890.0 0.129 0.051 0.146 0.000 0.000 -0.000 3/21600 900.0 0.127 0.051 0.144 0.000 0.000 -0.000 3/21600 910.0 0.126 0.050 0.143 0.000 0.000 -0.000 3/21600 920.0 0.124 0.050 0.141 0.000 0.000 -0.000 3/21600 930.0 0.123 0.049 0.140 0.000 0.000 -0.000 3/21600 940.0 0.122 0.049 0.138 0.000 0.000 -0.000 3/21600 950.0 0.121 0.048 0.137 0.000 0.000 -0.000 3/21600 960.0 0.119 0.048 0.135 0.000 0.000 -0.000 3/21600 970.0 0.118 0.047 0.134 0.000 0.000 -0.000 3/21600 980.0 0.117 0.047 0.132 0.000 0.000 -0.000 3/21600 990.0 0.116 0.046 0.131 0.000 0.000 -0.000 3/21600 1000.0 0.115 0.046 0.130 0.000 0.000 -0.000 3/21600 Thermal conductivity related properties were written into "kappa-m12125.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:19:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|