----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 13:45:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31c (163) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.354931088985952 0.000000000000000 0.000000000000000 b -2.677465544492976 4.637506358576903 0.000000000000000 c 0.000000000000000 0.000000000000000 14.325047860000000 Atomic positions (fractional): *1 Tl 0.66666666666667 0.33333333333333 0.93229036514065 204.383 2 Tl 0.33333333333333 0.66666666666667 0.43229036514065 204.383 3 Tl 0.33333333333333 0.66666666666667 0.06770963485935 204.383 4 Tl 0.66666666666667 0.33333333333333 0.56770963485935 204.383 *5 Sb 0.66666666666667 0.33333333333333 0.25000000000000 121.760 *6 Sb 0.00000000000000 0.00000000000000 0.25000000000000 121.760 7 Sb 0.33333333333333 0.66666666666667 0.75000000000000 121.760 8 Sb 0.00000000000000 0.00000000000000 0.75000000000000 121.760 *9 O 0.28488221152305 0.33332453655359 0.82834079629351 15.999 10 O 0.71511778847695 0.04844232503054 0.32834079629351 15.999 11 O 0.71511778847695 0.66667546344641 0.17165920370649 15.999 12 O 0.04844232503054 0.33332453655359 0.67165920370649 15.999 13 O 0.95155767496945 0.28488221152305 0.17165920370649 15.999 14 O 0.33332453655359 0.04844232503054 0.17165920370649 15.999 15 O 0.66667546344641 0.71511778847695 0.67165920370649 15.999 16 O 0.04844232503054 0.71511778847695 0.82834079629351 15.999 17 O 0.33332453655359 0.28488221152305 0.32834079629351 15.999 18 O 0.66667546344641 0.95155767496945 0.82834079629351 15.999 19 O 0.95155767496945 0.66667546344641 0.32834079629351 15.999 20 O 0.28488221152305 0.95155767496945 0.67165920370649 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.354931088985952 0.000000000000000 0.000000000000000 b -2.677465544492976 4.637506358576903 0.000000000000000 c 0.000000000000000 0.000000000000000 14.325047860000000 Atomic positions (fractional): *1 Tl 0.66666666666667 0.33333333333333 0.93229036514065 204.383 > 1 2 Tl 0.33333333333333 0.66666666666667 0.43229036514065 204.383 > 2 3 Tl 0.33333333333333 0.66666666666667 0.06770963485935 204.383 > 3 4 Tl 0.66666666666667 0.33333333333333 0.56770963485935 204.383 > 4 *5 Sb 0.66666666666667 0.33333333333333 0.25000000000000 121.760 > 5 *6 Sb 0.00000000000000 0.00000000000000 0.25000000000000 121.760 > 6 7 Sb 0.33333333333333 0.66666666666667 0.75000000000000 121.760 > 7 8 Sb 0.00000000000000 0.00000000000000 0.75000000000000 121.760 > 8 *9 O 0.28488221152305 0.33332453655359 0.82834079629351 15.999 > 9 10 O 0.71511778847695 0.04844232503054 0.32834079629351 15.999 > 10 11 O 0.71511778847695 0.66667546344641 0.17165920370649 15.999 > 11 12 O 0.04844232503054 0.33332453655359 0.67165920370649 15.999 > 12 13 O 0.95155767496945 0.28488221152305 0.17165920370649 15.999 > 13 14 O 0.33332453655359 0.04844232503054 0.17165920370649 15.999 > 14 15 O 0.66667546344641 0.71511778847695 0.67165920370649 15.999 > 15 16 O 0.04844232503054 0.71511778847695 0.82834079629351 15.999 > 16 17 O 0.33332453655359 0.28488221152305 0.32834079629351 15.999 > 17 18 O 0.66667546344641 0.95155767496945 0.82834079629351 15.999 > 18 19 O 0.95155767496945 0.66667546344641 0.32834079629351 15.999 > 19 20 O 0.28488221152305 0.95155767496945 0.67165920370649 15.999 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.709862177971903 0.000000000000000 0.000000000000000 b -5.354931088985952 9.275012717153807 0.000000000000000 c 0.000000000000000 0.000000000000000 14.325047860000000 Atomic positions (fractional): *1 Tl 0.33333333333333 0.16666666666667 0.93229036514065 204.383 > 1 2 Tl 0.83333333333333 0.16666666666667 0.93229036514065 204.383 > 1 3 Tl 0.33333333333333 0.66666666666667 0.93229036514065 204.383 > 1 4 Tl 0.83333333333333 0.66666666666667 0.93229036514065 204.383 > 1 5 Tl 0.16666666666667 0.33333333333333 0.43229036514065 204.383 > 2 6 Tl 0.66666666666667 0.33333333333333 0.43229036514065 204.383 > 2 7 Tl 0.16666666666667 0.83333333333333 0.43229036514065 204.383 > 2 8 Tl 0.66666666666667 0.83333333333333 0.43229036514065 204.383 > 2 9 Tl 0.16666666666667 0.33333333333333 0.06770963485935 204.383 > 3 10 Tl 0.66666666666667 0.33333333333333 0.06770963485935 204.383 > 3 11 Tl 0.16666666666667 0.83333333333333 0.06770963485935 204.383 > 3 12 Tl 0.66666666666667 0.83333333333333 0.06770963485935 204.383 > 3 13 Tl 0.33333333333333 0.16666666666667 0.56770963485935 204.383 > 4 14 Tl 0.83333333333333 0.16666666666667 0.56770963485935 204.383 > 4 15 Tl 0.33333333333333 0.66666666666667 0.56770963485935 204.383 > 4 16 Tl 0.83333333333333 0.66666666666667 0.56770963485935 204.383 > 4 *17 Sb 0.33333333333333 0.16666666666667 0.25000000000000 121.760 > 5 18 Sb 0.83333333333333 0.16666666666667 0.25000000000000 121.760 > 5 19 Sb 0.33333333333333 0.66666666666667 0.25000000000000 121.760 > 5 20 Sb 0.83333333333333 0.66666666666667 0.25000000000000 121.760 > 5 *21 Sb 0.00000000000000 0.00000000000000 0.25000000000000 121.760 > 6 22 Sb 0.50000000000000 0.00000000000000 0.25000000000000 121.760 > 6 23 Sb 0.00000000000000 0.50000000000000 0.25000000000000 121.760 > 6 24 Sb 0.50000000000000 0.50000000000000 0.25000000000000 121.760 > 6 25 Sb 0.16666666666667 0.33333333333333 0.75000000000000 121.760 > 7 26 Sb 0.66666666666667 0.33333333333333 0.75000000000000 121.760 > 7 27 Sb 0.16666666666667 0.83333333333333 0.75000000000000 121.760 > 7 28 Sb 0.66666666666667 0.83333333333333 0.75000000000000 121.760 > 7 29 Sb 0.00000000000000 0.00000000000000 0.75000000000000 121.760 > 8 30 Sb 0.50000000000000 0.00000000000000 0.75000000000000 121.760 > 8 31 Sb 0.00000000000000 0.50000000000000 0.75000000000000 121.760 > 8 32 Sb 0.50000000000000 0.50000000000000 0.75000000000000 121.760 > 8 *33 O 0.14244110576152 0.16666226827680 0.82834079629351 15.999 > 9 34 O 0.64244110576152 0.16666226827680 0.82834079629351 15.999 > 9 35 O 0.14244110576152 0.66666226827680 0.82834079629351 15.999 > 9 36 O 0.64244110576152 0.66666226827680 0.82834079629351 15.999 > 9 37 O 0.35755889423848 0.02422116251527 0.32834079629351 15.999 > 10 38 O 0.85755889423848 0.02422116251527 0.32834079629351 15.999 > 10 39 O 0.35755889423848 0.52422116251527 0.32834079629351 15.999 > 10 40 O 0.85755889423848 0.52422116251527 0.32834079629351 15.999 > 10 41 O 0.35755889423848 0.33333773172320 0.17165920370649 15.999 > 11 42 O 0.85755889423848 0.33333773172320 0.17165920370649 15.999 > 11 43 O 0.35755889423848 0.83333773172320 0.17165920370649 15.999 > 11 44 O 0.85755889423848 0.83333773172320 0.17165920370649 15.999 > 11 45 O 0.02422116251527 0.16666226827680 0.67165920370649 15.999 > 12 46 O 0.52422116251527 0.16666226827680 0.67165920370649 15.999 > 12 47 O 0.02422116251527 0.66666226827680 0.67165920370649 15.999 > 12 48 O 0.52422116251527 0.66666226827680 0.67165920370649 15.999 > 12 49 O 0.47577883748473 0.14244110576152 0.17165920370649 15.999 > 13 50 O 0.97577883748473 0.14244110576152 0.17165920370649 15.999 > 13 51 O 0.47577883748473 0.64244110576152 0.17165920370649 15.999 > 13 52 O 0.97577883748473 0.64244110576152 0.17165920370649 15.999 > 13 53 O 0.16666226827680 0.02422116251527 0.17165920370649 15.999 > 14 54 O 0.66666226827680 0.02422116251527 0.17165920370649 15.999 > 14 55 O 0.16666226827680 0.52422116251527 0.17165920370649 15.999 > 14 56 O 0.66666226827680 0.52422116251527 0.17165920370649 15.999 > 14 57 O 0.33333773172320 0.35755889423848 0.67165920370649 15.999 > 15 58 O 0.83333773172320 0.35755889423848 0.67165920370649 15.999 > 15 59 O 0.33333773172320 0.85755889423848 0.67165920370649 15.999 > 15 60 O 0.83333773172320 0.85755889423848 0.67165920370649 15.999 > 15 61 O 0.02422116251527 0.35755889423848 0.82834079629351 15.999 > 16 62 O 0.52422116251527 0.35755889423848 0.82834079629351 15.999 > 16 63 O 0.02422116251527 0.85755889423848 0.82834079629351 15.999 > 16 64 O 0.52422116251527 0.85755889423848 0.82834079629351 15.999 > 16 65 O 0.16666226827680 0.14244110576152 0.32834079629351 15.999 > 17 66 O 0.66666226827680 0.14244110576152 0.32834079629351 15.999 > 17 67 O 0.16666226827680 0.64244110576152 0.32834079629351 15.999 > 17 68 O 0.66666226827680 0.64244110576152 0.32834079629351 15.999 > 17 69 O 0.33333773172320 0.47577883748473 0.82834079629351 15.999 > 18 70 O 0.83333773172320 0.47577883748473 0.82834079629351 15.999 > 18 71 O 0.33333773172320 0.97577883748473 0.82834079629351 15.999 > 18 72 O 0.83333773172320 0.97577883748473 0.82834079629351 15.999 > 18 73 O 0.47577883748473 0.33333773172320 0.32834079629351 15.999 > 19 74 O 0.97577883748473 0.33333773172320 0.32834079629351 15.999 > 19 75 O 0.47577883748473 0.83333773172320 0.32834079629351 15.999 > 19 76 O 0.97577883748473 0.83333773172320 0.32834079629351 15.999 > 19 77 O 0.14244110576152 0.47577883748473 0.67165920370649 15.999 > 20 78 O 0.64244110576152 0.47577883748473 0.67165920370649 15.999 > 20 79 O 0.14244110576152 0.97577883748473 0.67165920370649 15.999 > 20 80 O 0.64244110576152 0.97577883748473 0.67165920370649 15.999 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5680439 -0.0000000 0.0000000 0.0000000 4.5680439 0.0000000 0.0000000 0.0000000 4.3585455 -------------------------- Born effective charges -------------------------- 1 Tl 1.6052652 -0.0197296 0.0000000 0.0197296 1.6052652 -0.0000000 -0.0000000 -0.0000000 2.1157384 2 Tl 1.6052652 0.0197296 0.0000000 -0.0197296 1.6052652 -0.0000000 -0.0000000 -0.0000000 2.1157384 3 Tl 1.6052652 -0.0197296 0.0000000 0.0197296 1.6052652 -0.0000000 -0.0000000 -0.0000000 2.1157384 4 Tl 1.6052652 0.0197296 0.0000000 -0.0197296 1.6052652 -0.0000000 -0.0000000 -0.0000000 2.1157384 5 Sb 4.8347499 -0.0000000 0.0000000 0.0000000 4.8347499 -0.0000000 -0.0000000 -0.0000000 3.4448315 6 Sb 5.1068551 -0.0000000 0.0000000 0.0000000 5.1068551 -0.0000000 -0.0000000 -0.0000000 3.3155229 7 Sb 4.8347499 -0.0000000 0.0000000 0.0000000 4.8347499 -0.0000000 -0.0000000 -0.0000000 3.4448315 8 Sb 5.1068551 -0.0000000 0.0000000 0.0000000 5.1068551 -0.0000000 -0.0000000 -0.0000000 3.3155229 9 O -1.9900984 0.0374271 -0.7725126 0.0081707 -2.3939468 -0.0929918 -0.7076412 -0.0759618 -1.8319719 10 O -2.2732402 0.1716427 0.4667896 0.2008992 -2.1108049 0.6225196 0.4196055 0.5748543 -1.8319719 11 O -1.9900984 0.0374271 -0.7725126 0.0081707 -2.3939468 -0.0929918 -0.7076412 -0.0759618 -1.8319719 12 O -1.9900984 -0.0374271 -0.7725126 -0.0081707 -2.3939468 0.0929918 -0.7076412 0.0759618 -1.8319719 13 O -2.3127291 0.1781003 0.3057230 0.1488438 -2.0713160 0.7155115 0.2880357 0.6508161 -1.8319719 14 O -2.2732402 -0.1716427 0.4667896 -0.2008992 -2.1108049 -0.6225196 0.4196055 -0.5748543 -1.8319719 15 O -2.3127291 -0.1781003 0.3057230 -0.1488438 -2.0713160 -0.7155115 0.2880357 -0.6508161 -1.8319719 16 O -2.3127291 0.1781003 0.3057230 0.1488438 -2.0713160 0.7155115 0.2880357 0.6508161 -1.8319719 17 O -2.3127291 -0.1781003 0.3057230 -0.1488438 -2.0713160 -0.7155115 0.2880357 -0.6508161 -1.8319719 18 O -2.2732402 -0.1716427 0.4667896 -0.2008992 -2.1108049 -0.6225196 0.4196055 -0.5748543 -1.8319719 19 O -1.9900984 -0.0374271 -0.7725126 -0.0081707 -2.3939468 0.0929918 -0.7076412 0.0759618 -1.8319719 20 O -2.2732402 0.1716427 0.4667896 0.2008992 -2.1108049 0.6225196 0.4196055 0.5748543 -1.8319719 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 654 Number of blocks in projector: 384 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 94 Use standard eigh solver. Tree of FC basis block matrices: - (654, 638), data: False |-- (94, 90), data: True |-- (256, 252), data: True |-- (304, 296), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 240 - Time: 0.421 Solver_block: 200 / 240 - Time: 0.423 Solver_block: 240 / 240 - Time: 0.199 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.060 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 654 Number of blocks in projector: 384 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 94 Use standard eigh solver. Tree of FC basis block matrices: - (654, 638), data: False |-- (94, 90), data: True |-- (256, 252), data: True |-- (304, 296), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) 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 13:45:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:45:13]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31c (163) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.354931088985952 0.000000000000000 0.000000000000000 b -2.677465544492976 4.637506358576903 0.000000000000000 c 0.000000000000000 0.000000000000000 14.325047860000000 Atomic positions (fractional): 1 Tl 0.66666666666667 0.33333333333333 0.93229036514065 204.383 2 Tl 0.33333333333333 0.66666666666667 0.43229036514065 204.383 3 Tl 0.33333333333333 0.66666666666667 0.06770963485935 204.383 4 Tl 0.66666666666667 0.33333333333333 0.56770963485935 204.383 5 Sb 0.66666666666667 0.33333333333333 0.25000000000000 121.760 6 Sb 0.00000000000000 0.00000000000000 0.25000000000000 121.760 7 Sb 0.33333333333333 0.66666666666667 0.75000000000000 121.760 8 Sb 0.00000000000000 0.00000000000000 0.75000000000000 121.760 9 O 0.28488221152305 0.33332453655359 0.82834079629351 15.999 10 O 0.71511778847695 0.04844232503054 0.32834079629351 15.999 11 O 0.71511778847695 0.66667546344641 0.17165920370649 15.999 12 O 0.04844232503054 0.33332453655359 0.67165920370649 15.999 13 O 0.95155767496945 0.28488221152305 0.17165920370649 15.999 14 O 0.33332453655359 0.04844232503054 0.17165920370649 15.999 15 O 0.66667546344641 0.71511778847695 0.67165920370649 15.999 16 O 0.04844232503054 0.71511778847695 0.82834079629351 15.999 17 O 0.33332453655359 0.28488221152305 0.32834079629351 15.999 18 O 0.66667546344641 0.95155767496945 0.82834079629351 15.999 19 O 0.95155767496945 0.66667546344641 0.32834079629351 15.999 20 O 0.28488221152305 0.95155767496945 0.67165920370649 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.709862177971903 0.000000000000000 0.000000000000000 b -5.354931088985952 9.275012717153807 0.000000000000000 c 0.000000000000000 0.000000000000000 14.325047860000000 Atomic positions (fractional): 1 Tl 0.33333333333333 0.16666666666667 0.93229036514065 204.383 > 1 2 Tl 0.83333333333333 0.16666666666667 0.93229036514065 204.383 > 1 3 Tl 0.33333333333333 0.66666666666667 0.93229036514065 204.383 > 1 4 Tl 0.83333333333333 0.66666666666667 0.93229036514065 204.383 > 1 5 Tl 0.16666666666667 0.33333333333333 0.43229036514065 204.383 > 5 6 Tl 0.66666666666667 0.33333333333333 0.43229036514065 204.383 > 5 7 Tl 0.16666666666667 0.83333333333333 0.43229036514065 204.383 > 5 8 Tl 0.66666666666667 0.83333333333333 0.43229036514065 204.383 > 5 9 Tl 0.16666666666667 0.33333333333333 0.06770963485935 204.383 > 9 10 Tl 0.66666666666667 0.33333333333333 0.06770963485935 204.383 > 9 11 Tl 0.16666666666667 0.83333333333333 0.06770963485935 204.383 > 9 12 Tl 0.66666666666667 0.83333333333333 0.06770963485935 204.383 > 9 13 Tl 0.33333333333333 0.16666666666667 0.56770963485935 204.383 > 13 14 Tl 0.83333333333333 0.16666666666667 0.56770963485935 204.383 > 13 15 Tl 0.33333333333333 0.66666666666667 0.56770963485935 204.383 > 13 16 Tl 0.83333333333333 0.66666666666667 0.56770963485935 204.383 > 13 17 Sb 0.33333333333333 0.16666666666667 0.25000000000000 121.760 > 17 18 Sb 0.83333333333333 0.16666666666667 0.25000000000000 121.760 > 17 19 Sb 0.33333333333333 0.66666666666667 0.25000000000000 121.760 > 17 20 Sb 0.83333333333333 0.66666666666667 0.25000000000000 121.760 > 17 21 Sb 0.00000000000000 0.00000000000000 0.25000000000000 121.760 > 21 22 Sb 0.50000000000000 0.00000000000000 0.25000000000000 121.760 > 21 23 Sb 0.00000000000000 0.50000000000000 0.25000000000000 121.760 > 21 24 Sb 0.50000000000000 0.50000000000000 0.25000000000000 121.760 > 21 25 Sb 0.16666666666667 0.33333333333333 0.75000000000000 121.760 > 25 26 Sb 0.66666666666667 0.33333333333333 0.75000000000000 121.760 > 25 27 Sb 0.16666666666667 0.83333333333333 0.75000000000000 121.760 > 25 28 Sb 0.66666666666667 0.83333333333333 0.75000000000000 121.760 > 25 29 Sb 0.00000000000000 0.00000000000000 0.75000000000000 121.760 > 29 30 Sb 0.50000000000000 0.00000000000000 0.75000000000000 121.760 > 29 31 Sb 0.00000000000000 0.50000000000000 0.75000000000000 121.760 > 29 32 Sb 0.50000000000000 0.50000000000000 0.75000000000000 121.760 > 29 33 O 0.14244110576152 0.16666226827680 0.82834079629351 15.999 > 33 34 O 0.64244110576152 0.16666226827680 0.82834079629351 15.999 > 33 35 O 0.14244110576152 0.66666226827680 0.82834079629351 15.999 > 33 36 O 0.64244110576152 0.66666226827680 0.82834079629351 15.999 > 33 37 O 0.35755889423848 0.02422116251527 0.32834079629351 15.999 > 37 38 O 0.85755889423848 0.02422116251527 0.32834079629351 15.999 > 37 39 O 0.35755889423848 0.52422116251527 0.32834079629351 15.999 > 37 40 O 0.85755889423848 0.52422116251527 0.32834079629351 15.999 > 37 41 O 0.35755889423848 0.33333773172320 0.17165920370649 15.999 > 41 42 O 0.85755889423848 0.33333773172320 0.17165920370649 15.999 > 41 43 O 0.35755889423848 0.83333773172320 0.17165920370649 15.999 > 41 44 O 0.85755889423848 0.83333773172320 0.17165920370649 15.999 > 41 45 O 0.02422116251527 0.16666226827680 0.67165920370649 15.999 > 45 46 O 0.52422116251527 0.16666226827680 0.67165920370649 15.999 > 45 47 O 0.02422116251527 0.66666226827680 0.67165920370649 15.999 > 45 48 O 0.52422116251527 0.66666226827680 0.67165920370649 15.999 > 45 49 O 0.47577883748473 0.14244110576152 0.17165920370649 15.999 > 49 50 O 0.97577883748473 0.14244110576152 0.17165920370649 15.999 > 49 51 O 0.47577883748473 0.64244110576152 0.17165920370649 15.999 > 49 52 O 0.97577883748473 0.64244110576152 0.17165920370649 15.999 > 49 53 O 0.16666226827680 0.02422116251527 0.17165920370649 15.999 > 53 54 O 0.66666226827680 0.02422116251527 0.17165920370649 15.999 > 53 55 O 0.16666226827680 0.52422116251527 0.17165920370649 15.999 > 53 56 O 0.66666226827680 0.52422116251527 0.17165920370649 15.999 > 53 57 O 0.33333773172320 0.35755889423848 0.67165920370649 15.999 > 57 58 O 0.83333773172320 0.35755889423848 0.67165920370649 15.999 > 57 59 O 0.33333773172320 0.85755889423848 0.67165920370649 15.999 > 57 60 O 0.83333773172320 0.85755889423848 0.67165920370649 15.999 > 57 61 O 0.02422116251527 0.35755889423848 0.82834079629351 15.999 > 61 62 O 0.52422116251527 0.35755889423848 0.82834079629351 15.999 > 61 63 O 0.02422116251527 0.85755889423848 0.82834079629351 15.999 > 61 64 O 0.52422116251527 0.85755889423848 0.82834079629351 15.999 > 61 65 O 0.16666226827680 0.14244110576152 0.32834079629351 15.999 > 65 66 O 0.66666226827680 0.14244110576152 0.32834079629351 15.999 > 65 67 O 0.16666226827680 0.64244110576152 0.32834079629351 15.999 > 65 68 O 0.66666226827680 0.64244110576152 0.32834079629351 15.999 > 65 69 O 0.33333773172320 0.47577883748473 0.82834079629351 15.999 > 69 70 O 0.83333773172320 0.47577883748473 0.82834079629351 15.999 > 69 71 O 0.33333773172320 0.97577883748473 0.82834079629351 15.999 > 69 72 O 0.83333773172320 0.97577883748473 0.82834079629351 15.999 > 69 73 O 0.47577883748473 0.33333773172320 0.32834079629351 15.999 > 73 74 O 0.97577883748473 0.33333773172320 0.32834079629351 15.999 > 73 75 O 0.47577883748473 0.83333773172320 0.32834079629351 15.999 > 73 76 O 0.97577883748473 0.83333773172320 0.32834079629351 15.999 > 73 77 O 0.14244110576152 0.47577883748473 0.67165920370649 15.999 > 77 78 O 0.64244110576152 0.47577883748473 0.67165920370649 15.999 > 77 79 O 0.14244110576152 0.97577883748473 0.67165920370649 15.999 > 77 80 O 0.64244110576152 0.97577883748473 0.67165920370649 15.999 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5680439 -0.0000000 0.0000000 0.0000000 4.5680439 0.0000000 0.0000000 0.0000000 4.3585455 -------------------------- Born effective charges -------------------------- 1 Tl 1.6052652 -0.0197296 0.0000000 0.0197296 1.6052652 -0.0000000 -0.0000000 -0.0000000 2.1157384 2 Tl 1.6052652 0.0197296 0.0000000 -0.0197296 1.6052652 -0.0000000 -0.0000000 -0.0000000 2.1157384 3 Tl 1.6052652 -0.0197296 0.0000000 0.0197296 1.6052652 -0.0000000 -0.0000000 -0.0000000 2.1157384 4 Tl 1.6052652 0.0197296 0.0000000 -0.0197296 1.6052652 -0.0000000 -0.0000000 -0.0000000 2.1157384 5 Sb 4.8347499 -0.0000000 0.0000000 0.0000000 4.8347499 -0.0000000 -0.0000000 -0.0000000 3.4448315 6 Sb 5.1068551 -0.0000000 0.0000000 0.0000000 5.1068551 -0.0000000 -0.0000000 -0.0000000 3.3155229 7 Sb 4.8347499 -0.0000000 0.0000000 0.0000000 4.8347499 -0.0000000 -0.0000000 -0.0000000 3.4448315 8 Sb 5.1068551 -0.0000000 0.0000000 0.0000000 5.1068551 -0.0000000 -0.0000000 -0.0000000 3.3155229 9 O -1.9900984 0.0374271 -0.7725126 0.0081707 -2.3939468 -0.0929918 -0.7076412 -0.0759618 -1.8319719 10 O -2.2732402 0.1716427 0.4667896 0.2008992 -2.1108049 0.6225196 0.4196055 0.5748543 -1.8319719 11 O -1.9900984 0.0374271 -0.7725126 0.0081707 -2.3939468 -0.0929918 -0.7076412 -0.0759618 -1.8319719 12 O -1.9900984 -0.0374271 -0.7725126 -0.0081707 -2.3939468 0.0929918 -0.7076412 0.0759618 -1.8319719 13 O -2.3127291 0.1781003 0.3057230 0.1488438 -2.0713160 0.7155115 0.2880357 0.6508161 -1.8319719 14 O -2.2732402 -0.1716427 0.4667896 -0.2008992 -2.1108049 -0.6225196 0.4196055 -0.5748543 -1.8319719 15 O -2.3127291 -0.1781003 0.3057230 -0.1488438 -2.0713160 -0.7155115 0.2880357 -0.6508161 -1.8319719 16 O -2.3127291 0.1781003 0.3057230 0.1488438 -2.0713160 0.7155115 0.2880357 0.6508161 -1.8319719 17 O -2.3127291 -0.1781003 0.3057230 -0.1488438 -2.0713160 -0.7155115 0.2880357 -0.6508161 -1.8319719 18 O -2.2732402 -0.1716427 0.4667896 -0.2008992 -2.1108049 -0.6225196 0.4196055 -0.5748543 -1.8319719 19 O -1.9900984 -0.0374271 -0.7725126 -0.0081707 -2.3939468 0.0929918 -0.7076412 0.0759618 -1.8319719 20 O -2.2732402 0.1716427 0.4667896 0.2008992 -2.1108049 0.6225196 0.4196055 0.5748543 -1.8319719 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000008 (xxy) 0.00000008 (xxy) 0.00000008 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000007 (xz) -0.00000007 (xz) 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 13:45:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:45:21]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31c (163) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.354931088985952 0.000000000000000 0.000000000000000 b -2.677465544492976 4.637506358576903 0.000000000000000 c 0.000000000000000 0.000000000000000 14.325047860000000 Atomic positions (fractional): 1 Tl 0.66666666666667 0.33333333333333 0.93229036514065 204.383 2 Tl 0.33333333333333 0.66666666666667 0.43229036514065 204.383 3 Tl 0.33333333333333 0.66666666666667 0.06770963485935 204.383 4 Tl 0.66666666666667 0.33333333333333 0.56770963485935 204.383 5 Sb 0.66666666666667 0.33333333333333 0.25000000000000 121.760 6 Sb 0.00000000000000 0.00000000000000 0.25000000000000 121.760 7 Sb 0.33333333333333 0.66666666666667 0.75000000000000 121.760 8 Sb 0.00000000000000 0.00000000000000 0.75000000000000 121.760 9 O 0.28488221152305 0.33332453655359 0.82834079629351 15.999 10 O 0.71511778847695 0.04844232503054 0.32834079629351 15.999 11 O 0.71511778847695 0.66667546344641 0.17165920370649 15.999 12 O 0.04844232503054 0.33332453655359 0.67165920370649 15.999 13 O 0.95155767496945 0.28488221152305 0.17165920370649 15.999 14 O 0.33332453655359 0.04844232503054 0.17165920370649 15.999 15 O 0.66667546344641 0.71511778847695 0.67165920370649 15.999 16 O 0.04844232503054 0.71511778847695 0.82834079629351 15.999 17 O 0.33332453655359 0.28488221152305 0.32834079629351 15.999 18 O 0.66667546344641 0.95155767496945 0.82834079629351 15.999 19 O 0.95155767496945 0.66667546344641 0.32834079629351 15.999 20 O 0.28488221152305 0.95155767496945 0.67165920370649 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.709862177971903 0.000000000000000 0.000000000000000 b -5.354931088985952 9.275012717153807 0.000000000000000 c 0.000000000000000 0.000000000000000 14.325047860000000 Atomic positions (fractional): 1 Tl 0.33333333333333 0.16666666666667 0.93229036514065 204.383 > 1 2 Tl 0.83333333333333 0.16666666666667 0.93229036514065 204.383 > 1 3 Tl 0.33333333333333 0.66666666666667 0.93229036514065 204.383 > 1 4 Tl 0.83333333333333 0.66666666666667 0.93229036514065 204.383 > 1 5 Tl 0.16666666666667 0.33333333333333 0.43229036514065 204.383 > 5 6 Tl 0.66666666666667 0.33333333333333 0.43229036514065 204.383 > 5 7 Tl 0.16666666666667 0.83333333333333 0.43229036514065 204.383 > 5 8 Tl 0.66666666666667 0.83333333333333 0.43229036514065 204.383 > 5 9 Tl 0.16666666666667 0.33333333333333 0.06770963485935 204.383 > 9 10 Tl 0.66666666666667 0.33333333333333 0.06770963485935 204.383 > 9 11 Tl 0.16666666666667 0.83333333333333 0.06770963485935 204.383 > 9 12 Tl 0.66666666666667 0.83333333333333 0.06770963485935 204.383 > 9 13 Tl 0.33333333333333 0.16666666666667 0.56770963485935 204.383 > 13 14 Tl 0.83333333333333 0.16666666666667 0.56770963485935 204.383 > 13 15 Tl 0.33333333333333 0.66666666666667 0.56770963485935 204.383 > 13 16 Tl 0.83333333333333 0.66666666666667 0.56770963485935 204.383 > 13 17 Sb 0.33333333333333 0.16666666666667 0.25000000000000 121.760 > 17 18 Sb 0.83333333333333 0.16666666666667 0.25000000000000 121.760 > 17 19 Sb 0.33333333333333 0.66666666666667 0.25000000000000 121.760 > 17 20 Sb 0.83333333333333 0.66666666666667 0.25000000000000 121.760 > 17 21 Sb 0.00000000000000 0.00000000000000 0.25000000000000 121.760 > 21 22 Sb 0.50000000000000 0.00000000000000 0.25000000000000 121.760 > 21 23 Sb 0.00000000000000 0.50000000000000 0.25000000000000 121.760 > 21 24 Sb 0.50000000000000 0.50000000000000 0.25000000000000 121.760 > 21 25 Sb 0.16666666666667 0.33333333333333 0.75000000000000 121.760 > 25 26 Sb 0.66666666666667 0.33333333333333 0.75000000000000 121.760 > 25 27 Sb 0.16666666666667 0.83333333333333 0.75000000000000 121.760 > 25 28 Sb 0.66666666666667 0.83333333333333 0.75000000000000 121.760 > 25 29 Sb 0.00000000000000 0.00000000000000 0.75000000000000 121.760 > 29 30 Sb 0.50000000000000 0.00000000000000 0.75000000000000 121.760 > 29 31 Sb 0.00000000000000 0.50000000000000 0.75000000000000 121.760 > 29 32 Sb 0.50000000000000 0.50000000000000 0.75000000000000 121.760 > 29 33 O 0.14244110576152 0.16666226827680 0.82834079629351 15.999 > 33 34 O 0.64244110576152 0.16666226827680 0.82834079629351 15.999 > 33 35 O 0.14244110576152 0.66666226827680 0.82834079629351 15.999 > 33 36 O 0.64244110576152 0.66666226827680 0.82834079629351 15.999 > 33 37 O 0.35755889423848 0.02422116251527 0.32834079629351 15.999 > 37 38 O 0.85755889423848 0.02422116251527 0.32834079629351 15.999 > 37 39 O 0.35755889423848 0.52422116251527 0.32834079629351 15.999 > 37 40 O 0.85755889423848 0.52422116251527 0.32834079629351 15.999 > 37 41 O 0.35755889423848 0.33333773172320 0.17165920370649 15.999 > 41 42 O 0.85755889423848 0.33333773172320 0.17165920370649 15.999 > 41 43 O 0.35755889423848 0.83333773172320 0.17165920370649 15.999 > 41 44 O 0.85755889423848 0.83333773172320 0.17165920370649 15.999 > 41 45 O 0.02422116251527 0.16666226827680 0.67165920370649 15.999 > 45 46 O 0.52422116251527 0.16666226827680 0.67165920370649 15.999 > 45 47 O 0.02422116251527 0.66666226827680 0.67165920370649 15.999 > 45 48 O 0.52422116251527 0.66666226827680 0.67165920370649 15.999 > 45 49 O 0.47577883748473 0.14244110576152 0.17165920370649 15.999 > 49 50 O 0.97577883748473 0.14244110576152 0.17165920370649 15.999 > 49 51 O 0.47577883748473 0.64244110576152 0.17165920370649 15.999 > 49 52 O 0.97577883748473 0.64244110576152 0.17165920370649 15.999 > 49 53 O 0.16666226827680 0.02422116251527 0.17165920370649 15.999 > 53 54 O 0.66666226827680 0.02422116251527 0.17165920370649 15.999 > 53 55 O 0.16666226827680 0.52422116251527 0.17165920370649 15.999 > 53 56 O 0.66666226827680 0.52422116251527 0.17165920370649 15.999 > 53 57 O 0.33333773172320 0.35755889423848 0.67165920370649 15.999 > 57 58 O 0.83333773172320 0.35755889423848 0.67165920370649 15.999 > 57 59 O 0.33333773172320 0.85755889423848 0.67165920370649 15.999 > 57 60 O 0.83333773172320 0.85755889423848 0.67165920370649 15.999 > 57 61 O 0.02422116251527 0.35755889423848 0.82834079629351 15.999 > 61 62 O 0.52422116251527 0.35755889423848 0.82834079629351 15.999 > 61 63 O 0.02422116251527 0.85755889423848 0.82834079629351 15.999 > 61 64 O 0.52422116251527 0.85755889423848 0.82834079629351 15.999 > 61 65 O 0.16666226827680 0.14244110576152 0.32834079629351 15.999 > 65 66 O 0.66666226827680 0.14244110576152 0.32834079629351 15.999 > 65 67 O 0.16666226827680 0.64244110576152 0.32834079629351 15.999 > 65 68 O 0.66666226827680 0.64244110576152 0.32834079629351 15.999 > 65 69 O 0.33333773172320 0.47577883748473 0.82834079629351 15.999 > 69 70 O 0.83333773172320 0.47577883748473 0.82834079629351 15.999 > 69 71 O 0.33333773172320 0.97577883748473 0.82834079629351 15.999 > 69 72 O 0.83333773172320 0.97577883748473 0.82834079629351 15.999 > 69 73 O 0.47577883748473 0.33333773172320 0.32834079629351 15.999 > 73 74 O 0.97577883748473 0.33333773172320 0.32834079629351 15.999 > 73 75 O 0.47577883748473 0.83333773172320 0.32834079629351 15.999 > 73 76 O 0.97577883748473 0.83333773172320 0.32834079629351 15.999 > 73 77 O 0.14244110576152 0.47577883748473 0.67165920370649 15.999 > 77 78 O 0.64244110576152 0.47577883748473 0.67165920370649 15.999 > 77 79 O 0.14244110576152 0.97577883748473 0.67165920370649 15.999 > 77 80 O 0.64244110576152 0.97577883748473 0.67165920370649 15.999 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5680439 -0.0000000 0.0000000 0.0000000 4.5680439 0.0000000 0.0000000 0.0000000 4.3585455 -------------------------- Born effective charges -------------------------- 1 Tl 1.6052652 -0.0197296 0.0000000 0.0197296 1.6052652 -0.0000000 -0.0000000 -0.0000000 2.1157384 2 Tl 1.6052652 0.0197296 0.0000000 -0.0197296 1.6052652 -0.0000000 -0.0000000 -0.0000000 2.1157384 3 Tl 1.6052652 -0.0197296 0.0000000 0.0197296 1.6052652 -0.0000000 -0.0000000 -0.0000000 2.1157384 4 Tl 1.6052652 0.0197296 0.0000000 -0.0197296 1.6052652 -0.0000000 -0.0000000 -0.0000000 2.1157384 5 Sb 4.8347499 -0.0000000 0.0000000 0.0000000 4.8347499 -0.0000000 -0.0000000 -0.0000000 3.4448315 6 Sb 5.1068551 -0.0000000 0.0000000 0.0000000 5.1068551 -0.0000000 -0.0000000 -0.0000000 3.3155229 7 Sb 4.8347499 -0.0000000 0.0000000 0.0000000 4.8347499 -0.0000000 -0.0000000 -0.0000000 3.4448315 8 Sb 5.1068551 -0.0000000 0.0000000 0.0000000 5.1068551 -0.0000000 -0.0000000 -0.0000000 3.3155229 9 O -1.9900984 0.0374271 -0.7725126 0.0081707 -2.3939468 -0.0929918 -0.7076412 -0.0759618 -1.8319719 10 O -2.2732402 0.1716427 0.4667896 0.2008992 -2.1108049 0.6225196 0.4196055 0.5748543 -1.8319719 11 O -1.9900984 0.0374271 -0.7725126 0.0081707 -2.3939468 -0.0929918 -0.7076412 -0.0759618 -1.8319719 12 O -1.9900984 -0.0374271 -0.7725126 -0.0081707 -2.3939468 0.0929918 -0.7076412 0.0759618 -1.8319719 13 O -2.3127291 0.1781003 0.3057230 0.1488438 -2.0713160 0.7155115 0.2880357 0.6508161 -1.8319719 14 O -2.2732402 -0.1716427 0.4667896 -0.2008992 -2.1108049 -0.6225196 0.4196055 -0.5748543 -1.8319719 15 O -2.3127291 -0.1781003 0.3057230 -0.1488438 -2.0713160 -0.7155115 0.2880357 -0.6508161 -1.8319719 16 O -2.3127291 0.1781003 0.3057230 0.1488438 -2.0713160 0.7155115 0.2880357 0.6508161 -1.8319719 17 O -2.3127291 -0.1781003 0.3057230 -0.1488438 -2.0713160 -0.7155115 0.2880357 -0.6508161 -1.8319719 18 O -2.2732402 -0.1716427 0.4667896 -0.2008992 -2.1108049 -0.6225196 0.4196055 -0.5748543 -1.8319719 19 O -1.9900984 -0.0374271 -0.7725126 -0.0081707 -2.3939468 0.0929918 -0.7076412 0.0759618 -1.8319719 20 O -2.2732402 0.1716427 0.4667896 0.2008992 -2.1108049 0.6225196 0.4196055 0.5748543 -1.8319719 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000008 (xxy) 0.00000008 (xxy) 0.00000008 (xyx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 11 11 3 ] 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: 0.59, Number of G-points: 287, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 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 0.615 ( 0.000 0.000 0.000) 0.000 0.615 ( 0.000 0.000 0.000) 0.000 0.628 ( 0.000 0.000 0.000) 0.000 1.412 ( 0.000 0.000 0.000) 0.000 1.412 ( 0.000 0.000 0.000) 0.000 1.633 ( 0.000 0.000 0.000) 0.000 1.633 ( 0.000 0.000 0.000) 0.000 2.192 ( 0.000 0.000 0.000) 0.000 2.192 ( 0.000 0.000 0.000) 0.000 2.293 ( 0.000 0.000 0.000) 0.000 2.293 ( 0.000 0.000 0.000) 0.000 2.380 ( 0.000 0.000 0.000) 0.000 2.466 ( 0.000 0.000 0.000) 0.000 2.569 ( 0.000 0.000 0.000) 0.000 3.236 ( 0.000 0.000 0.000) 0.000 4.305 ( 0.000 0.000 0.000) 0.000 4.311 ( 0.000 0.000 0.000) 0.000 5.497 ( 0.000 0.000 0.000) 0.000 5.497 ( 0.000 0.000 0.000) 0.000 5.513 ( 0.000 0.000 0.000) 0.000 5.513 ( 0.000 0.000 0.000) 0.000 7.308 ( 0.000 0.000 0.000) 0.000 7.439 ( 0.000 0.000 0.000) 0.000 7.612 ( 0.000 0.000 0.000) 0.000 7.753 ( 0.000 0.000 0.000) 0.000 8.508 ( 0.000 0.000 0.000) 0.000 8.508 ( 0.000 0.000 0.000) 0.000 8.510 ( 0.000 0.000 0.000) 0.000 8.510 ( 0.000 0.000 0.000) 0.000 8.974 ( 0.000 0.000 0.000) 0.000 8.974 ( 0.000 0.000 0.000) 0.000 8.978 ( 0.000 0.000 0.000) 0.000 8.978 ( 0.000 0.000 0.000) 0.000 14.614 ( 0.000 0.000 0.000) 0.000 14.614 ( 0.000 0.000 0.000) 0.000 14.649 ( 0.000 0.000 0.000) 0.000 14.649 ( 0.000 0.000 0.000) 0.000 14.754 ( 0.000 0.000 0.000) 0.000 14.754 ( 0.000 0.000 0.000) 0.000 14.762 ( 0.000 0.000 0.000) 0.000 14.762 ( 0.000 0.000 0.000) 0.000 15.900 ( 0.000 0.000 0.000) 0.000 15.900 ( 0.000 0.000 0.000) 0.000 15.903 ( 0.000 0.000 0.000) 0.000 15.903 ( 0.000 0.000 0.000) 0.000 16.698 ( 0.000 0.000 0.000) 0.000 17.509 ( 0.000 0.000 0.000) 0.000 17.512 ( 0.000 0.000 0.000) 0.000 18.621 ( 0.000 0.000 0.000) 0.000 18.621 ( 0.000 0.000 0.000) 0.000 18.655 ( 0.000 0.000 0.000) 0.000 18.655 ( 0.000 0.000 0.000) 0.000 18.665 ( 0.000 0.000 0.000) 0.000 18.665 ( 0.000 0.000 0.000) 0.000 19.053 ( 0.000 0.000 0.000) 0.000 19.056 ( 0.000 0.000 0.000) 0.000 19.239 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.108 ( 8.211 4.740 0.000) 9.481 0.401 ( 14.552 8.401 0.000) 16.803 0.598 ( -0.179 -0.103 0.000) 0.207 0.779 ( 12.304 7.104 0.000) 14.207 0.860 ( 34.280 19.791 0.000) 39.583 1.049 ( 25.088 14.484 0.000) 28.969 1.413 ( 0.125 0.072 0.000) 0.145 1.482 ( 5.590 3.228 0.000) 6.455 1.616 ( -1.323 -0.764 0.000) 1.528 1.636 ( 0.238 0.138 0.000) 0.275 2.170 ( -1.839 -1.062 0.000) 2.124 2.219 ( -7.959 -4.595 0.000) 9.190 2.279 ( -1.110 -0.641 0.000) 1.281 2.289 ( -5.116 -2.954 0.000) 5.908 2.535 ( 13.222 7.634 0.000) 15.268 2.552 ( -1.292 -0.746 0.000) 1.492 2.738 ( 15.329 8.850 0.000) 17.700 3.126 ( -8.790 -5.075 0.000) 10.150 4.283 ( -2.075 -1.198 0.000) 2.397 4.292 ( -1.757 -1.014 0.000) 2.029 5.516 ( 1.760 1.016 0.000) 2.032 5.518 ( 0.506 0.292 0.000) 0.584 5.529 ( 2.139 1.235 0.000) 2.470 5.536 ( 2.003 1.156 0.000) 2.313 7.284 ( -1.777 -1.026 0.000) 2.051 7.423 ( -1.243 -0.718 0.000) 1.435 7.564 ( -4.158 -2.401 0.000) 4.801 7.667 ( -6.344 -3.663 0.000) 7.326 8.438 ( -5.344 -3.085 0.000) 6.171 8.454 ( -4.506 -2.601 0.000) 5.203 8.643 ( 2.503 1.445 0.000) 2.890 8.829 ( -11.652 -6.728 0.000) 13.455 9.001 ( 7.604 4.390 0.000) 8.781 9.048 ( 5.606 3.237 0.000) 6.474 9.052 ( 6.024 3.478 0.000) 6.956 9.479 ( 6.308 3.642 0.000) 7.284 14.629 ( 1.736 1.002 0.000) 2.004 14.702 ( 4.033 2.328 0.000) 4.657 14.734 ( 0.482 0.278 0.000) 0.556 14.740 ( -0.590 -0.341 0.000) 0.682 14.796 ( 8.389 4.843 0.000) 9.686 14.815 ( 5.443 3.142 0.000) 6.285 14.836 ( 6.019 3.475 0.000) 6.951 15.325 ( 3.192 1.843 0.000) 3.686 15.878 ( -1.608 -0.928 0.000) 1.857 15.889 ( -1.322 -0.763 0.000) 1.526 16.093 ( 16.763 9.678 0.000) 19.356 16.647 ( -4.274 -2.468 0.000) 4.935 17.488 ( -1.825 -1.054 0.000) 2.107 17.494 ( -1.634 -0.943 0.000) 1.887 18.350 ( -9.198 -5.310 0.000) 10.620 18.473 ( -16.724 -9.655 0.000) 19.311 18.625 ( 0.029 0.017 0.000) 0.034 18.638 ( -0.470 -0.271 0.000) 0.542 18.656 ( -0.142 -0.082 0.000) 0.164 18.671 ( 0.496 0.286 0.000) 0.573 18.809 ( 6.622 3.823 0.000) 7.646 19.074 ( 1.433 0.827 0.000) 1.654 19.079 ( 2.209 1.275 0.000) 2.550 19.141 ( -6.571 -3.793 0.000) 7.587 ======================= Grid point 2 (3/42) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.343 ( 11.407 6.586 0.000) 13.172 0.499 ( 2.572 1.485 0.000) 2.970 0.828 ( 14.125 8.155 0.000) 16.310 1.083 ( 13.139 7.586 0.000) 15.171 1.396 ( 2.359 1.362 0.000) 2.724 1.437 ( 11.892 6.866 0.000) 13.732 1.500 ( 13.182 7.611 0.000) 15.222 1.568 ( -0.751 -0.434 0.000) 0.867 1.643 ( 0.344 0.198 0.000) 0.397 1.650 ( 6.698 3.867 0.000) 7.734 2.078 ( -3.862 -2.230 0.000) 4.459 2.113 ( -3.160 -1.825 0.000) 3.649 2.125 ( -7.166 -4.137 0.000) 8.274 2.254 ( -0.747 -0.431 0.000) 0.862 2.530 ( -0.032 -0.018 0.000) 0.037 2.896 ( -10.296 -5.944 0.000) 11.889 3.090 ( 33.310 19.232 0.000) 38.463 3.206 ( 26.715 15.424 0.000) 30.848 4.203 ( -5.215 -3.011 0.000) 6.022 4.224 ( -4.578 -2.643 0.000) 5.286 5.530 ( 0.537 0.310 0.000) 0.620 5.570 ( 1.123 0.649 0.000) 1.297 5.584 ( 4.297 2.481 0.000) 4.962 5.605 ( 4.127 2.383 0.000) 4.765 7.248 ( -1.028 -0.593 0.000) 1.186 7.393 ( -1.154 -0.667 0.000) 1.333 7.429 ( -7.596 -4.385 0.000) 8.771 7.494 ( -8.890 -5.133 0.000) 10.265 8.292 ( -7.310 -4.221 0.000) 8.441 8.326 ( -6.606 -3.814 0.000) 7.627 8.449 ( -15.880 -9.168 0.000) 18.336 8.481 ( -18.674 -10.781 0.000) 21.563 9.203 ( 7.606 4.392 0.000) 8.783 9.212 ( 7.612 4.395 0.000) 8.790 9.347 ( 17.426 10.061 0.000) 20.121 9.642 ( 7.712 4.453 0.000) 8.905 14.696 ( 4.133 2.386 0.000) 4.772 14.708 ( -1.293 -0.747 0.000) 1.493 14.727 ( -0.770 -0.444 0.000) 0.889 14.816 ( 5.829 3.365 0.000) 6.731 14.983 ( 8.698 5.022 0.000) 10.043 15.011 ( 8.750 5.052 0.000) 10.104 15.025 ( 9.740 5.624 0.000) 11.247 15.419 ( 4.751 2.743 0.000) 5.486 15.840 ( -1.550 -0.895 0.000) 1.790 15.855 ( -1.095 -0.632 0.000) 1.265 16.518 ( -6.692 -3.864 0.000) 7.727 16.606 ( 26.380 15.230 0.000) 30.461 17.424 ( -3.937 -2.273 0.000) 4.545 17.435 ( -3.724 -2.150 0.000) 4.300 17.932 ( -28.812 -16.635 0.000) 33.270 18.154 ( -7.627 -4.404 0.000) 8.807 18.598 ( -2.180 -1.259 0.000) 2.517 18.620 ( -0.929 -0.536 0.000) 1.072 18.678 ( 1.850 1.068 0.000) 2.136 18.684 ( 0.636 0.367 0.000) 0.734 18.931 ( 3.778 2.181 0.000) 4.363 19.009 ( -4.960 -2.864 0.000) 5.727 19.114 ( 1.967 1.136 0.000) 2.272 19.147 ( 3.665 2.116 0.000) 4.232 ======================= Grid point 3 (4/42) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 9.494 5.481 0.000) 10.963 0.721 ( 14.073 8.125 0.000) 16.250 1.095 ( 8.813 5.088 0.000) 10.177 1.331 ( 8.283 4.782 0.000) 9.564 1.405 ( 0.077 0.044 0.000) 0.088 1.561 ( 0.661 0.382 0.000) 0.763 1.563 ( 1.127 0.651 0.000) 1.302 1.630 ( -0.213 -0.123 0.000) 0.245 1.679 ( 1.993 1.150 0.000) 2.301 1.787 ( 4.407 2.545 0.000) 5.089 1.985 ( -3.945 -2.278 0.000) 4.556 2.030 ( -4.072 -2.351 0.000) 4.701 2.078 ( 1.608 0.928 0.000) 1.856 2.258 ( 0.732 0.423 0.000) 0.845 2.580 ( 4.880 2.818 0.000) 5.635 2.710 ( -4.678 -2.701 0.000) 5.401 3.916 ( 36.579 21.119 0.000) 42.237 3.934 ( 37.366 21.573 0.000) 43.146 4.039 ( -9.387 -5.420 0.000) 10.839 4.070 ( -9.216 -5.321 0.000) 10.642 5.543 ( 0.614 0.355 0.000) 0.709 5.586 ( 0.650 0.375 0.000) 0.750 5.710 ( 6.698 3.867 0.000) 7.735 5.722 ( 6.077 3.508 0.000) 7.017 7.229 ( -9.854 -5.689 0.000) 11.379 7.252 ( 1.612 0.931 0.000) 1.861 7.268 ( -10.920 -6.304 0.000) 12.609 7.382 ( 0.427 0.247 0.000) 0.493 7.998 ( -23.703 -13.685 0.000) 27.370 8.004 ( -22.663 -13.084 0.000) 26.169 8.115 ( -8.128 -4.693 0.000) 9.386 8.161 ( -7.807 -4.508 0.000) 9.015 9.372 ( 6.920 3.995 0.000) 7.990 9.382 ( 7.262 4.193 0.000) 8.385 9.689 ( 12.451 7.189 0.000) 14.377 9.813 ( 7.077 4.086 0.000) 8.172 14.684 ( -0.773 -0.446 0.000) 0.893 14.710 ( -0.701 -0.405 0.000) 0.810 14.811 ( 5.891 3.401 0.000) 6.803 14.949 ( 5.380 3.106 0.000) 6.213 15.178 ( 7.982 4.608 0.000) 9.217 15.193 ( 6.545 3.779 0.000) 7.558 15.218 ( 7.320 4.226 0.000) 8.452 15.523 ( 4.108 2.372 0.000) 4.744 15.817 ( -0.362 -0.209 0.000) 0.418 15.868 ( 2.529 1.460 0.000) 2.920 16.373 ( -5.172 -2.986 0.000) 5.972 17.189 ( 23.625 13.640 0.000) 27.279 17.234 ( -24.544 -14.170 0.000) 28.341 17.309 ( -6.212 -3.587 0.000) 7.173 17.358 ( -9.567 -5.524 0.000) 11.047 18.019 ( -4.174 -2.410 0.000) 4.819 18.538 ( -3.026 -1.747 0.000) 3.494 18.595 ( -1.216 -0.702 0.000) 1.405 18.698 ( 0.550 0.317 0.000) 0.635 18.733 ( 3.004 1.734 0.000) 3.468 18.910 ( -3.897 -2.250 0.000) 4.500 18.981 ( 0.851 0.491 0.000) 0.982 19.155 ( 1.522 0.879 0.000) 1.758 19.230 ( 3.253 1.878 0.000) 3.756 ======================= Grid point 4 (5/42) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 10.094 5.828 0.000) 11.656 1.009 ( 9.718 5.611 0.000) 11.222 1.223 ( 2.913 1.682 0.000) 3.364 1.409 ( 0.363 0.209 0.000) 0.419 1.462 ( 3.985 2.301 0.000) 4.602 1.524 ( -2.656 -1.533 0.000) 3.067 1.612 ( -1.223 -0.706 0.000) 1.412 1.638 ( 5.467 3.156 0.000) 6.313 1.703 ( 0.535 0.309 0.000) 0.618 1.838 ( 0.497 0.287 0.000) 0.574 1.935 ( -4.059 -2.344 0.000) 4.687 1.939 ( -0.220 -0.127 0.000) 0.254 2.099 ( -0.176 -0.102 0.000) 0.204 2.224 ( -4.759 -2.748 0.000) 5.495 2.731 ( 9.356 5.402 0.000) 10.804 2.790 ( 11.159 6.443 0.000) 12.885 3.775 ( -13.915 -8.034 0.000) 16.068 3.807 ( -13.728 -7.926 0.000) 15.852 4.740 ( 35.819 20.680 0.000) 41.360 4.786 ( 36.227 20.916 0.000) 41.832 5.559 ( 0.825 0.476 0.000) 0.953 5.606 ( 1.007 0.581 0.000) 1.162 5.866 ( 6.202 3.581 0.000) 7.162 5.872 ( 6.802 3.927 0.000) 7.854 6.988 ( -11.334 -6.544 0.000) 13.087 7.021 ( -10.039 -5.796 0.000) 11.592 7.322 ( 4.374 2.526 0.000) 5.051 7.417 ( 2.605 1.504 0.000) 3.008 7.427 ( -26.001 -15.012 0.000) 30.024 7.458 ( -24.594 -14.200 0.000) 28.399 7.931 ( -7.927 -4.577 0.000) 9.153 7.979 ( -8.070 -4.659 0.000) 9.318 9.504 ( 4.611 2.662 0.000) 5.324 9.529 ( 5.389 3.111 0.000) 6.222 9.910 ( 7.133 4.118 0.000) 8.237 9.951 ( 4.891 2.824 0.000) 5.647 14.674 ( -0.143 -0.083 0.000) 0.166 14.696 ( -0.545 -0.315 0.000) 0.629 14.951 ( 5.931 3.424 0.000) 6.849 15.039 ( 2.358 1.361 0.000) 2.723 15.289 ( 3.011 1.738 0.000) 3.477 15.355 ( 7.768 4.485 0.000) 8.970 15.358 ( 5.035 2.907 0.000) 5.814 15.594 ( 2.024 1.168 0.000) 2.337 15.795 ( -2.606 -1.505 0.000) 3.009 15.932 ( 0.715 0.413 0.000) 0.826 16.338 ( 2.854 1.648 0.000) 3.295 16.707 ( -17.350 -10.017 0.000) 20.034 17.147 ( -7.907 -4.565 0.000) 9.131 17.197 ( -6.880 -3.972 0.000) 7.945 17.636 ( 15.541 8.972 0.000) 17.945 17.964 ( -0.951 -0.549 0.000) 1.098 18.465 ( -3.353 -1.936 0.000) 3.871 18.567 ( -1.254 -0.724 0.000) 1.448 18.710 ( 0.570 0.329 0.000) 0.659 18.811 ( 3.717 2.146 0.000) 4.292 18.832 ( -2.926 -1.689 0.000) 3.378 18.979 ( -0.827 -0.478 0.000) 0.955 19.181 ( 0.747 0.431 0.000) 0.863 19.284 ( 1.514 0.874 0.000) 1.748 ======================= Grid point 5 (6/42) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 5.210 3.008 0.000) 6.016 1.120 ( 0.709 0.410 0.000) 0.819 1.262 ( 1.009 0.583 0.000) 1.165 1.423 ( 0.812 0.469 0.000) 0.937 1.472 ( -1.685 -0.973 0.000) 1.946 1.527 ( 1.612 0.931 0.000) 1.861 1.585 ( -0.829 -0.478 0.000) 0.957 1.709 ( 0.115 0.067 0.000) 0.133 1.794 ( 6.493 3.749 0.000) 7.497 1.842 ( 0.879 0.508 0.000) 1.015 1.860 ( -1.959 -1.131 0.000) 2.262 1.956 ( 1.069 0.617 0.000) 1.235 2.073 ( -7.179 -4.145 0.000) 8.289 2.078 ( -1.077 -0.622 0.000) 1.244 3.034 ( 16.176 9.339 0.000) 18.678 3.102 ( 15.465 8.929 0.000) 17.858 3.420 ( -16.993 -9.811 0.000) 19.622 3.467 ( -15.898 -9.179 0.000) 18.358 5.481 ( 27.291 15.757 0.000) 31.513 5.515 ( 25.496 14.720 0.000) 29.440 5.575 ( 0.455 0.262 0.000) 0.525 5.625 ( 0.501 0.289 0.000) 0.579 5.935 ( -3.945 -2.278 0.000) 4.555 5.944 ( -2.065 -1.192 0.000) 2.384 6.763 ( -6.521 -3.765 0.000) 7.530 6.849 ( -3.895 -2.249 0.000) 4.498 6.899 ( -16.725 -9.656 0.000) 19.312 6.973 ( -15.208 -8.780 0.000) 17.560 7.430 ( 4.132 2.386 0.000) 4.771 7.484 ( 2.448 1.413 0.000) 2.827 7.779 ( -4.519 -2.609 0.000) 5.218 7.818 ( -5.124 -2.959 0.000) 5.917 9.576 ( 1.628 0.940 0.000) 1.880 9.615 ( 1.983 1.145 0.000) 2.290 10.017 ( 2.410 1.391 0.000) 2.782 10.026 ( 1.654 0.955 0.000) 1.910 14.676 ( 0.237 0.137 0.000) 0.273 14.685 ( -0.407 -0.235 0.000) 0.470 15.045 ( 1.854 1.071 0.000) 2.141 15.066 ( 0.582 0.336 0.000) 0.672 15.365 ( 3.405 1.966 0.000) 3.931 15.440 ( 2.013 1.162 0.000) 2.325 15.552 ( 9.944 5.741 0.000) 11.483 15.618 ( 0.319 0.184 0.000) 0.369 15.705 ( -3.885 -2.243 0.000) 4.486 15.803 ( -10.944 -6.319 0.000) 12.637 16.461 ( 5.674 3.276 0.000) 6.551 16.522 ( -1.354 -0.782 0.000) 1.564 16.978 ( -5.605 -3.236 0.000) 6.472 17.062 ( -4.009 -2.314 0.000) 4.629 17.887 ( 6.567 3.792 0.000) 7.583 17.954 ( -0.586 -0.338 0.000) 0.676 18.399 ( -1.950 -1.126 0.000) 2.252 18.544 ( -0.623 -0.360 0.000) 0.720 18.724 ( 0.591 0.341 0.000) 0.682 18.781 ( -1.453 -0.839 0.000) 1.677 18.892 ( 3.169 1.830 0.000) 3.659 18.948 ( -1.874 -1.082 0.000) 2.164 19.191 ( 0.213 0.123 0.000) 0.246 19.302 ( 0.219 0.126 0.000) 0.253 ======================= Grid point 12 (7/42) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.294 ( 7.204 12.477 -1.254) 14.461 0.498 ( -0.076 -0.131 0.291) 0.328 0.763 ( 9.419 16.314 4.700) 19.415 0.999 ( 8.213 14.225 -5.031) 17.179 1.340 ( 12.651 21.912 -1.639) 25.355 1.385 ( 8.540 14.791 1.812) 17.175 1.416 ( 0.440 0.763 3.501) 3.610 1.579 ( 2.440 4.226 -0.988) 4.979 1.609 ( -0.419 -0.726 -1.881) 2.060 1.631 ( 1.446 2.504 -1.122) 3.101 2.103 ( -3.213 -5.565 -1.141) 6.526 2.151 ( -0.716 -1.240 0.836) 1.658 2.169 ( -4.341 -7.519 0.890) 8.728 2.267 ( -0.187 -0.324 -0.741) 0.830 2.525 ( -0.873 -1.511 2.487) 3.038 2.883 ( 14.480 25.079 -2.227) 29.045 2.964 ( -4.311 -7.466 1.854) 8.818 3.047 ( 12.945 22.421 -1.354) 25.925 4.236 ( -2.195 -3.802 0.045) 4.390 4.246 ( -2.182 -3.779 -0.037) 4.364 5.529 ( 0.288 0.499 0.522) 0.777 5.560 ( 0.720 1.247 -0.421) 1.501 5.563 ( 2.086 3.613 -0.077) 4.173 5.575 ( 1.987 3.441 0.416) 3.995 7.256 ( -0.829 -1.436 0.526) 1.740 7.397 ( -1.189 -2.059 -1.734) 2.942 7.477 ( -3.431 -5.942 1.485) 7.020 7.548 ( -4.589 -7.949 -0.283) 9.183 8.254 ( -7.791 -13.494 -0.188) 15.582 8.280 ( -7.350 -12.731 0.195) 14.702 8.753 ( 0.928 1.608 -0.019) 1.857 8.882 ( -1.970 -3.413 0.093) 3.942 8.911 ( -1.296 -2.245 0.434) 2.629 8.915 ( -1.176 -2.037 -0.563) 2.419 9.349 ( 10.885 18.853 -0.430) 21.774 9.639 ( 5.923 10.259 0.014) 11.846 14.637 ( -0.252 -0.437 -0.936) 1.063 14.686 ( -1.421 -2.461 0.365) 2.865 14.763 ( 1.188 2.057 -1.870) 3.023 14.791 ( 3.190 5.525 2.475) 6.843 14.945 ( 5.352 9.269 0.512) 10.716 14.955 ( 5.233 9.064 -1.152) 10.530 14.980 ( 6.600 11.432 -1.644) 13.302 15.394 ( 2.778 4.812 0.911) 5.631 15.853 ( -1.110 -1.922 0.021) 2.220 15.853 ( -1.168 -2.022 0.111) 2.338 16.450 ( 14.528 25.163 -0.383) 29.058 16.557 ( -3.675 -6.365 2.357) 7.718 17.446 ( -1.938 -3.357 0.057) 3.877 17.455 ( -1.769 -3.065 -0.087) 3.540 18.102 ( -15.599 -27.018 -0.756) 31.207 18.208 ( -4.598 -7.964 8.006) 12.193 18.619 ( -1.034 -1.790 -2.211) 3.027 18.623 ( -0.468 -0.811 1.733) 1.969 18.660 ( 0.177 0.306 -1.015) 1.075 18.668 ( 0.641 1.111 0.536) 1.390 18.918 ( 3.175 5.499 -10.019) 11.862 19.041 ( -3.081 -5.336 3.513) 7.092 19.102 ( 1.095 1.896 0.037) 2.190 19.120 ( 1.641 2.842 -0.171) 3.286 ======================= Grid point 13 (8/42) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( 3.601 9.818 -0.006) 10.458 0.600 ( 11.110 10.234 -0.622) 15.118 1.061 ( 6.818 12.951 3.155) 14.972 1.261 ( 7.455 8.749 -4.916) 12.501 1.422 ( 0.008 1.781 3.526) 3.951 1.554 ( 0.957 3.600 0.307) 3.737 1.577 ( -0.100 1.780 -0.048) 1.783 1.622 ( 3.012 -1.258 -1.237) 3.490 1.625 ( 2.860 3.168 -1.404) 4.493 1.770 ( 4.854 8.231 0.696) 9.581 2.019 ( -4.118 -4.962 0.777) 6.495 2.051 ( 0.316 -0.049 -2.733) 2.752 2.145 ( -3.101 5.181 2.276) 6.453 2.282 ( 0.229 3.976 -1.054) 4.120 2.521 ( 2.782 -0.718 1.903) 3.446 2.753 ( -5.851 -7.825 -0.705) 9.796 3.579 ( 28.929 29.015 -0.063) 40.972 3.615 ( 25.525 25.495 -0.358) 36.078 4.123 ( -6.181 -5.210 -0.010) 8.083 4.139 ( -5.111 -5.970 -0.017) 7.859 5.534 ( 0.156 -0.206 0.469) 0.536 5.566 ( 0.404 -1.294 -0.102) 1.359 5.662 ( 4.371 5.492 -0.334) 7.027 5.673 ( 4.480 4.863 0.215) 6.616 7.236 ( -0.662 -1.486 1.881) 2.487 7.285 ( -5.950 -8.724 -2.413) 10.832 7.374 ( -6.768 -5.508 -1.462) 8.848 7.408 ( -1.163 1.160 1.954) 2.552 7.943 ( -8.623 -21.865 -0.376) 23.507 7.978 ( -8.836 -21.308 0.406) 23.071 8.553 ( -22.807 9.146 -0.049) 24.573 8.583 ( -24.793 9.512 -0.064) 26.555 9.049 ( 18.684 -12.521 0.231) 22.492 9.082 ( 18.083 -13.322 -0.175) 22.460 9.700 ( 7.953 18.333 -0.207) 19.985 9.839 ( 4.164 12.370 0.014) 13.052 14.619 ( 1.176 -4.892 0.063) 5.032 14.635 ( 0.473 -5.777 0.093) 5.797 14.824 ( 2.044 5.431 -2.838) 6.460 14.925 ( 4.947 6.606 2.903) 8.749 15.150 ( 6.278 10.442 -1.186) 12.241 15.154 ( 6.174 10.253 -0.585) 11.983 15.197 ( 4.878 11.189 -0.349) 12.211 15.496 ( 3.312 4.719 0.226) 5.770 15.817 ( -0.641 -1.299 0.093) 1.452 15.829 ( 1.088 -1.800 0.129) 2.107 16.417 ( -4.919 -6.019 4.118) 8.797 16.991 ( 19.165 22.114 -2.738) 29.391 17.354 ( -4.130 -4.905 0.207) 6.415 17.367 ( -4.930 -4.949 -0.190) 6.988 17.502 ( -21.192 -25.203 -0.383) 32.930 18.068 ( -4.450 -3.883 4.474) 7.409 18.568 ( -2.535 -1.962 -2.113) 3.839 18.599 ( -0.717 -1.759 2.099) 2.831 18.675 ( 1.283 -0.332 -1.771) 2.212 18.706 ( 2.067 1.796 -0.281) 2.753 18.945 ( -3.167 -3.308 5.096) 6.851 18.995 ( 0.506 3.430 -6.394) 7.273 19.140 ( 1.306 1.300 0.149) 1.849 19.185 ( 3.181 1.607 -0.581) 3.611 ======================= Grid point 14 (9/42) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 7.261 10.588 0.548) 12.850 0.906 ( 10.885 9.815 -0.843) 14.681 1.224 ( 1.835 5.748 1.294) 6.171 1.384 ( 1.957 0.957 -2.552) 3.356 1.456 ( 0.878 2.374 1.226) 2.813 1.567 ( -1.171 1.930 1.804) 2.890 1.592 ( 0.626 0.130 0.691) 0.941 1.634 ( -0.232 1.424 -2.487) 2.875 1.666 ( 2.574 -1.168 -0.409) 2.856 1.900 ( 0.143 8.960 0.154) 8.963 1.939 ( -1.032 -1.928 1.035) 2.420 2.063 ( -2.438 3.532 -3.673) 5.649 2.138 ( -5.686 7.969 4.225) 10.662 2.318 ( -4.735 5.828 -1.173) 7.600 2.636 ( 8.496 3.069 0.634) 9.055 2.681 ( 5.777 0.827 -0.463) 5.854 3.917 ( -10.955 -6.976 -0.270) 12.990 3.940 ( -10.181 -7.360 0.297) 12.567 4.358 ( 32.375 23.098 0.182) 39.771 4.386 ( 33.952 22.977 -0.387) 40.998 5.533 ( 0.909 -1.482 0.006) 1.738 5.565 ( 1.867 -2.403 0.338) 3.062 5.811 ( 5.931 6.143 -0.273) 8.543 5.813 ( 5.472 5.666 0.083) 7.878 7.072 ( -8.059 -9.642 -0.935) 12.601 7.095 ( -7.839 -9.683 1.050) 12.502 7.330 ( -0.346 5.100 -0.662) 5.154 7.426 ( -0.918 2.324 0.423) 2.535 7.531 ( -11.648 -22.958 -0.220) 25.745 7.564 ( -12.540 -23.794 0.297) 26.898 8.244 ( -22.599 8.279 -0.007) 24.068 8.272 ( -21.694 7.906 -0.048) 23.090 9.227 ( 16.890 -13.735 -0.026) 21.769 9.242 ( 16.426 -14.010 0.047) 21.589 9.963 ( 3.432 15.410 -0.124) 15.788 10.013 ( 1.553 12.657 0.076) 12.752 14.584 ( 2.258 -7.510 0.182) 7.844 14.595 ( 2.725 -8.066 0.021) 8.514 14.940 ( 4.588 6.495 -2.429) 8.315 15.074 ( 3.917 7.510 2.245) 8.762 15.320 ( 1.533 8.873 -0.436) 9.015 15.334 ( -0.285 8.243 0.854) 8.292 15.346 ( 4.001 10.816 -1.714) 11.659 15.587 ( 2.169 4.090 -0.317) 4.640 15.811 ( 0.195 -0.176 0.815) 0.857 15.875 ( 5.188 -0.655 0.089) 5.230 16.311 ( -0.741 -3.073 3.978) 5.081 16.889 ( -19.452 -18.814 -4.364) 27.412 17.211 ( -6.145 -6.390 0.238) 8.869 17.246 ( -5.138 -6.633 -0.675) 8.417 17.491 ( 15.380 15.968 1.155) 22.200 17.992 ( -2.255 -0.147 1.700) 2.828 18.498 ( -3.124 -2.493 -1.861) 4.409 18.568 ( -0.637 -2.270 2.138) 3.183 18.694 ( 1.198 -0.186 -1.672) 2.065 18.769 ( 3.020 1.775 -1.235) 3.714 18.869 ( -2.777 -1.509 5.371) 6.232 19.008 ( -1.647 1.773 -3.374) 4.152 19.167 ( 0.960 0.142 0.390) 1.046 19.247 ( 2.915 -0.242 -0.992) 3.089 ======================= Grid point 15 (10/42) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( 5.601 8.187 0.186) 9.921 1.111 ( 4.123 4.478 -0.367) 6.098 1.265 ( -0.177 1.508 0.412) 1.573 1.400 ( 0.702 -0.912 -1.110) 1.599 1.463 ( 0.094 -1.693 -0.707) 1.837 1.547 ( -1.661 0.078 2.428) 2.943 1.592 ( -0.845 0.026 1.264) 1.521 1.672 ( 2.550 -1.446 -1.283) 3.199 1.749 ( 5.546 6.558 -1.643) 8.744 1.937 ( 1.087 0.419 1.270) 1.723 1.963 ( -3.450 10.743 -0.502) 11.295 2.038 ( -7.713 10.060 -1.754) 12.798 2.105 ( -4.661 3.511 2.887) 6.511 2.210 ( -11.120 2.673 -1.061) 11.486 2.878 ( 13.502 9.558 0.076) 16.543 2.939 ( 14.509 8.864 -0.093) 17.003 3.613 ( -15.660 -8.322 0.028) 17.734 3.649 ( -14.871 -7.869 -0.043) 16.825 5.118 ( 32.217 16.994 0.400) 36.426 5.152 ( 32.497 15.587 -0.503) 36.045 5.539 ( 2.006 -2.452 -0.149) 3.172 5.579 ( 2.645 -3.074 0.477) 4.083 5.940 ( 2.559 3.007 0.119) 3.950 5.949 ( 2.700 3.465 -0.316) 4.404 6.830 ( -8.837 -9.164 0.086) 12.731 6.877 ( -6.041 -8.348 -0.232) 10.307 7.013 ( -15.107 -22.605 -0.321) 27.190 7.068 ( -13.296 -20.924 0.385) 24.794 7.472 ( 1.773 11.161 0.033) 11.301 7.528 ( 1.372 9.340 -0.024) 9.440 7.969 ( -17.011 4.938 -0.077) 17.714 8.003 ( -16.656 4.119 0.063) 17.158 9.341 ( 13.207 -15.185 -0.140) 20.125 9.360 ( 14.172 -15.743 0.150) 21.183 10.118 ( -1.330 12.479 0.060) 12.550 10.133 ( -1.738 11.874 -0.050) 12.001 14.557 ( 4.169 -8.986 0.085) 9.906 14.567 ( 4.032 -9.327 -0.026) 10.161 15.096 ( 4.829 7.980 -1.322) 9.421 15.187 ( -1.311 10.141 0.542) 10.239 15.350 ( -3.272 3.481 -0.757) 4.837 15.395 ( 1.108 3.092 2.025) 3.859 15.510 ( 4.165 8.914 -1.433) 9.943 15.647 ( 0.210 4.391 -0.496) 4.424 15.778 ( -4.531 0.464 3.178) 5.554 15.895 ( -4.013 -3.426 -1.250) 5.423 16.368 ( 7.446 1.451 1.262) 7.690 16.536 ( -5.028 -6.746 -1.695) 8.583 17.030 ( -6.553 -7.281 0.489) 9.807 17.089 ( -4.643 -7.020 -0.818) 8.456 17.824 ( 8.599 9.744 -0.044) 12.996 17.979 ( -1.005 2.175 0.471) 2.442 18.419 ( -2.735 -2.833 -1.583) 4.244 18.536 ( -0.141 -2.497 1.940) 3.165 18.712 ( 0.998 0.223 -1.225) 1.596 18.794 ( -1.049 -1.507 0.868) 2.031 18.867 ( 2.214 3.017 1.856) 4.177 18.983 ( -2.528 0.594 -1.537) 3.017 19.177 ( 0.766 -0.956 0.614) 1.371 19.276 ( 1.772 -1.751 -1.097) 2.722 ======================= Grid point 16 (11/42) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( -1.619 2.804 -0.963) 3.378 1.149 ( -1.487 2.575 1.442) 3.304 1.272 ( -0.258 0.447 -0.207) 0.556 1.401 ( 1.447 -2.507 -1.536) 3.277 1.453 ( 0.390 -0.676 -0.290) 0.833 1.528 ( 0.723 -1.252 2.055) 2.513 1.584 ( -0.470 0.815 0.827) 1.252 1.685 ( 1.362 -2.359 -0.768) 2.830 1.874 ( -1.099 1.903 -1.306) 2.556 1.956 ( -0.112 0.194 0.275) 0.355 2.015 ( -6.389 11.067 0.885) 12.810 2.029 ( -7.655 13.258 -0.879) 15.335 2.051 ( -4.599 7.967 -0.603) 9.219 2.076 ( -2.062 3.572 1.059) 4.258 3.233 ( -0.773 1.338 -0.517) 1.630 3.238 ( 0.037 -0.063 0.800) 0.803 3.293 ( -1.797 3.112 0.558) 3.637 3.309 ( -0.568 0.985 -0.861) 1.426 5.540 ( 1.993 -3.452 -0.384) 4.005 5.578 ( 2.561 -4.435 0.348) 5.133 5.638 ( 2.643 -4.579 -0.046) 5.287 5.639 ( 2.699 -4.675 0.290) 5.406 5.884 ( -0.702 1.216 0.288) 1.433 5.924 ( -0.651 1.127 -0.417) 1.367 6.664 ( 3.177 -5.502 0.031) 6.354 6.742 ( 2.871 -4.973 -0.291) 5.750 6.774 ( 3.065 -5.309 -0.054) 6.130 6.811 ( 3.061 -5.302 0.151) 6.125 7.584 ( -6.706 11.615 0.145) 13.412 7.621 ( -6.401 11.087 -0.085) 12.802 7.815 ( -3.387 5.866 -0.302) 6.781 7.841 ( -2.983 5.167 0.282) 5.973 9.379 ( 9.832 -17.030 -0.130) 19.665 9.404 ( 10.383 -17.984 0.139) 20.767 10.166 ( -5.668 9.817 0.275) 11.339 10.179 ( -5.801 10.047 -0.251) 11.604 14.550 ( 5.447 -9.434 0.101) 10.894 14.553 ( 5.266 -9.122 -0.106) 10.533 15.213 ( -6.519 11.292 -0.224) 13.040 15.214 ( -5.946 10.300 0.426) 11.901 15.323 ( 2.631 -4.556 -3.120) 6.117 15.424 ( 0.929 -1.610 2.932) 3.471 15.646 ( -0.913 1.581 2.791) 3.335 15.694 ( -0.988 1.711 0.510) 2.041 15.724 ( -3.265 5.656 0.629) 6.561 15.731 ( -2.499 4.329 -3.677) 6.205 16.486 ( 0.922 -1.598 -0.117) 1.849 16.491 ( 1.058 -1.833 0.012) 2.117 16.912 ( 1.865 -3.230 0.796) 3.814 17.001 ( 2.183 -3.781 -1.062) 4.493 17.963 ( -1.498 2.595 0.214) 3.004 17.972 ( -1.920 3.325 -0.110) 3.841 18.374 ( 0.804 -1.392 -1.510) 2.206 18.521 ( 1.154 -1.999 1.794) 2.923 18.726 ( 0.048 -0.083 -0.964) 0.969 18.770 ( 0.099 -0.172 1.680) 1.692 18.934 ( -0.665 1.151 -0.111) 1.334 18.937 ( -0.678 1.175 -0.461) 1.433 19.178 ( 0.822 -1.423 0.706) 1.789 19.280 ( 1.300 -2.252 -1.101) 2.824 ======================= Grid point 25 (12/42) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 6.450 11.173 0.923) 12.934 0.853 ( 7.603 13.169 -1.232) 15.256 1.243 ( 2.810 4.866 1.604) 5.844 1.369 ( 1.620 2.806 -1.786) 3.699 1.461 ( 0.622 1.076 0.297) 1.278 1.590 ( -0.318 -0.551 0.711) 0.954 1.603 ( 0.404 0.700 -0.089) 0.813 1.616 ( 1.103 1.911 0.575) 2.281 1.648 ( 0.276 0.478 -2.164) 2.234 1.937 ( -0.967 -1.674 3.303) 3.828 1.950 ( 4.435 7.682 -1.343) 8.971 2.078 ( 0.817 1.416 -1.700) 2.358 2.325 ( 6.846 11.858 1.486) 13.773 2.430 ( 6.095 10.556 -1.422) 12.272 2.521 ( 1.241 2.150 1.885) 3.117 2.617 ( -2.829 -4.899 -1.035) 5.751 3.986 ( -5.416 -9.381 -0.013) 10.832 3.995 ( -4.791 -8.298 0.149) 9.583 4.177 ( 17.897 30.999 0.207) 35.795 4.184 ( 18.400 31.871 -0.651) 36.807 5.521 ( -0.568 -0.984 0.507) 1.244 5.526 ( -1.283 -2.223 -0.043) 2.567 5.792 ( 4.287 7.425 -0.604) 8.595 5.793 ( 4.032 6.983 0.386) 8.073 7.090 ( -6.228 -10.786 -1.629) 12.561 7.112 ( -5.837 -10.109 1.772) 11.807 7.374 ( 2.699 4.676 -1.072) 5.504 7.457 ( 2.262 3.918 0.651) 4.571 7.498 ( -13.549 -23.467 -0.483) 27.102 7.536 ( -13.641 -23.626 0.680) 27.290 8.680 ( -2.505 -4.339 -0.612) 5.048 8.714 ( -3.113 -5.391 0.669) 6.261 8.818 ( -1.894 -3.281 0.390) 3.808 8.819 ( -1.997 -3.458 -0.513) 4.026 10.014 ( 7.804 13.516 -0.172) 15.608 10.067 ( 6.035 10.453 0.103) 12.071 14.524 ( -3.005 -5.206 0.201) 6.014 14.524 ( -2.652 -4.594 -0.002) 5.304 14.925 ( 3.109 5.386 -3.511) 7.142 15.063 ( 4.187 7.251 3.433) 9.049 15.330 ( 4.768 8.259 -1.891) 9.722 15.391 ( 6.312 10.932 -0.129) 12.624 15.435 ( 6.760 11.709 0.172) 13.521 15.590 ( 2.899 5.021 -0.372) 5.810 15.800 ( -0.027 -0.047 -0.172) 0.180 15.802 ( -0.054 -0.094 0.493) 0.505 16.303 ( -2.815 -4.877 6.620) 8.691 16.966 ( -14.367 -24.884 -7.454) 29.684 17.232 ( -4.365 -7.561 0.122) 8.731 17.253 ( -4.270 -7.396 -0.545) 8.557 17.439 ( 11.693 20.252 2.482) 23.517 18.015 ( -0.786 -1.361 3.074) 3.452 18.517 ( -1.939 -3.359 -3.111) 4.972 18.555 ( -1.464 -2.535 3.331) 4.435 18.680 ( 0.446 0.773 -2.910) 3.044 18.751 ( 1.505 2.606 -0.693) 3.088 18.887 ( -1.381 -2.393 7.168) 7.682 19.041 ( 0.596 1.031 -5.758) 5.880 19.159 ( 0.270 0.468 0.309) 0.623 19.210 ( 0.534 0.925 -0.675) 1.263 ======================= Grid point 26 (13/42) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 5.148 11.175 1.070) 12.350 1.067 ( 6.104 5.950 -1.278) 8.619 1.283 ( -0.217 0.967 0.224) 1.016 1.396 ( -0.223 0.102 -0.050) 0.250 1.451 ( -0.638 -1.517 -1.003) 1.927 1.555 ( -1.447 -2.878 2.179) 3.889 1.609 ( 0.247 0.124 0.160) 0.319 1.629 ( -0.009 -0.946 0.086) 0.950 1.729 ( 4.583 6.837 -2.876) 8.719 1.920 ( 0.733 0.096 1.768) 1.916 2.071 ( 0.428 5.551 -0.116) 5.568 2.085 ( -0.456 -0.322 -0.266) 0.618 2.440 ( -10.312 19.386 1.450) 22.006 2.492 ( -10.051 11.929 -1.200) 15.645 2.731 ( 15.501 7.465 0.511) 17.212 2.761 ( 15.798 7.285 -0.621) 17.408 3.759 ( -10.508 -9.091 0.041) 13.894 3.791 ( -9.912 -7.959 -0.024) 12.712 4.804 ( 24.283 22.180 0.439) 32.890 4.814 ( 24.888 20.863 -0.621) 32.482 5.488 ( 0.143 -2.825 -0.037) 2.828 5.508 ( 1.168 -3.029 0.466) 3.280 5.926 ( 3.533 5.190 0.370) 6.289 5.936 ( 3.984 5.928 -0.613) 7.169 6.873 ( -7.216 -10.325 -0.711) 12.617 6.896 ( -6.819 -10.346 0.585) 12.405 7.020 ( -14.057 -24.319 -0.558) 28.094 7.059 ( -12.921 -24.325 0.482) 27.548 7.527 ( 5.024 11.468 0.146) 12.521 7.577 ( 3.948 9.507 -0.038) 10.294 8.393 ( -23.724 6.507 -0.195) 24.601 8.415 ( -23.381 6.087 0.160) 24.161 8.912 ( 16.998 -17.730 0.055) 24.562 8.918 ( 16.618 -17.995 -0.062) 24.494 10.227 ( 2.901 11.139 -0.131) 11.512 10.240 ( 2.367 9.967 0.141) 10.245 14.437 ( -0.053 -6.819 0.124) 6.820 14.445 ( 0.056 -6.783 -0.017) 6.783 15.047 ( 5.430 4.953 -2.951) 7.920 15.202 ( 4.564 5.496 2.633) 7.614 15.445 ( 0.490 3.852 0.691) 3.944 15.497 ( -2.850 5.125 -1.191) 5.984 15.602 ( -1.125 13.399 -0.913) 13.478 15.703 ( 0.711 8.706 0.396) 8.744 15.819 ( 1.166 1.018 1.960) 2.498 15.855 ( 5.123 -0.744 -0.652) 5.218 16.269 ( 3.499 -0.535 4.478) 5.708 16.560 ( -8.809 -13.133 -4.676) 16.491 17.058 ( -6.246 -9.160 0.551) 11.101 17.088 ( -5.078 -9.486 -0.953) 10.802 17.789 ( 9.131 13.989 -0.005) 16.705 18.016 ( -0.030 2.585 1.214) 2.857 18.438 ( -3.143 -3.652 -2.500) 5.428 18.505 ( -0.518 -4.014 2.948) 5.007 18.701 ( 0.894 0.899 -2.351) 2.671 18.787 ( 0.367 -0.241 0.797) 0.910 18.873 ( 0.711 2.183 4.485) 5.039 19.036 ( -2.082 0.945 -3.434) 4.126 19.157 ( 0.010 -1.146 0.632) 1.309 19.221 ( 1.507 -2.266 -1.173) 2.963 ======================= Grid point 27 (14/42) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 0.725 6.224 -0.934) 6.335 1.187 ( 2.244 3.709 1.662) 4.643 1.283 ( -0.017 1.004 -0.488) 1.116 1.364 ( -1.479 -2.653 -0.745) 3.127 1.437 ( 0.539 -0.858 -0.606) 1.180 1.503 ( -0.579 -2.983 1.738) 3.500 1.608 ( -0.751 0.795 1.430) 1.800 1.624 ( 1.860 -3.201 -1.394) 3.956 1.883 ( 3.917 6.266 -2.224) 7.717 1.948 ( 1.226 0.915 1.252) 1.977 2.058 ( -0.815 -1.356 0.964) 1.853 2.077 ( -2.437 0.355 -0.649) 2.546 2.445 ( -12.432 21.999 0.481) 25.273 2.455 ( -12.774 20.206 -0.413) 23.908 3.079 ( 14.797 9.388 0.241) 17.526 3.123 ( 15.467 8.331 -0.279) 17.570 3.461 ( -14.546 -6.295 0.098) 15.850 3.508 ( -14.699 -6.136 -0.098) 15.928 5.379 ( 20.918 9.108 0.073) 22.815 5.393 ( 21.484 9.085 -0.278) 23.327 5.476 ( 2.333 -3.344 -0.069) 4.078 5.509 ( 3.700 -2.881 0.514) 4.717 5.942 ( -4.612 -3.601 0.100) 5.852 5.971 ( -4.187 -2.959 -0.310) 5.136 6.608 ( -6.973 -13.160 0.197) 14.894 6.658 ( -2.706 -10.904 -0.200) 11.237 6.713 ( -3.566 -9.019 -0.441) 9.708 6.735 ( -2.578 -10.160 0.275) 10.485 7.758 ( 4.674 17.553 0.356) 18.169 7.780 ( 4.961 16.157 -0.290) 16.904 8.066 ( -20.182 4.404 -0.242) 20.658 8.086 ( -20.335 3.789 0.224) 20.686 8.989 ( 13.734 -19.902 -0.069) 24.180 8.995 ( 14.427 -20.639 0.072) 25.181 10.328 ( -2.089 8.595 0.240) 8.848 10.339 ( -1.742 8.425 -0.201) 8.606 14.392 ( 2.750 -7.077 0.086) 7.593 14.399 ( 2.653 -7.194 -0.090) 7.668 15.199 ( 6.983 2.975 -2.401) 7.961 15.312 ( 3.007 2.104 1.202) 3.862 15.403 ( -5.907 0.525 0.825) 5.988 15.469 ( -4.167 3.250 0.965) 5.372 15.701 ( -0.993 10.455 0.560) 10.517 15.761 ( -2.547 6.653 -0.346) 7.132 15.821 ( -2.924 3.647 1.912) 5.050 15.859 ( -4.224 1.035 -2.050) 4.808 16.403 ( 7.704 2.526 0.435) 8.119 16.455 ( 1.790 -1.355 -0.844) 2.398 16.865 ( -3.896 -9.433 1.018) 10.257 16.925 ( -1.406 -9.634 -1.491) 9.850 18.006 ( 2.369 8.350 0.011) 8.679 18.049 ( -0.921 5.141 0.164) 5.225 18.351 ( -1.664 -4.060 -2.042) 4.840 18.466 ( 1.249 -4.694 2.593) 5.506 18.724 ( 0.586 0.922 -1.393) 1.770 18.772 ( -0.655 -0.773 2.326) 2.538 18.934 ( 1.954 3.857 0.548) 4.358 18.997 ( -3.505 0.821 -1.358) 3.847 19.143 ( 0.682 -2.309 0.910) 2.574 19.219 ( 2.024 -3.844 -1.492) 4.594 ======================= Grid point 37 (15/42) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 1.543 2.673 -2.153) 3.764 1.144 ( 4.785 8.287 2.200) 9.819 1.290 ( 0.036 0.062 -0.067) 0.097 1.379 ( -1.062 -1.840 0.344) 2.152 1.428 ( -0.395 -0.683 -1.097) 1.352 1.492 ( -1.778 -3.079 1.838) 4.002 1.579 ( -1.164 -2.016 -1.839) 2.966 1.624 ( -0.037 -0.065 1.453) 1.455 1.880 ( 4.332 7.503 -2.559) 9.033 1.941 ( 1.054 1.825 1.599) 2.645 2.059 ( -1.140 -1.974 1.068) 2.517 2.102 ( -0.835 -1.447 -0.695) 1.809 2.730 ( 5.994 10.383 0.109) 11.989 2.753 ( 5.588 9.679 -0.076) 11.176 2.946 ( 8.217 14.232 1.437) 16.496 2.958 ( 6.813 11.801 -1.496) 13.709 3.566 ( -5.895 -10.211 0.037) 11.790 3.618 ( -5.634 -9.759 -0.001) 11.268 5.211 ( 11.733 20.323 -0.738) 23.478 5.235 ( 12.098 20.955 0.589) 24.204 5.438 ( -1.118 -1.937 0.054) 2.237 5.460 ( -0.778 -1.348 0.324) 1.589 5.961 ( -2.352 -4.074 0.157) 4.707 5.991 ( -1.656 -2.869 -0.418) 3.339 6.613 ( -8.230 -14.255 -0.310) 16.463 6.624 ( -8.401 -14.551 0.351) 16.806 6.701 ( -5.144 -8.910 -0.612) 10.307 6.705 ( -5.300 -9.179 0.423) 10.607 7.801 ( 9.259 16.037 0.519) 18.525 7.812 ( 8.323 14.416 -0.444) 16.652 8.446 ( -4.141 -7.172 -0.952) 8.336 8.455 ( -4.364 -7.558 0.987) 8.783 8.598 ( -4.762 -8.247 -0.530) 9.538 8.599 ( -4.825 -8.358 0.466) 9.662 10.392 ( 3.130 5.422 0.197) 6.263 10.393 ( 3.296 5.710 -0.156) 6.595 14.332 ( -2.138 -3.703 0.057) 4.276 14.339 ( -2.245 -3.889 -0.058) 4.491 15.150 ( 3.334 5.774 -2.454) 7.105 15.290 ( 1.953 3.383 1.456) 4.169 15.443 ( -2.325 -4.027 1.397) 4.855 15.523 ( -0.512 -0.886 0.658) 1.216 15.799 ( 3.115 5.396 -1.664) 6.449 15.857 ( 2.057 3.562 2.139) 4.636 15.866 ( 1.916 3.318 0.447) 3.858 15.870 ( 1.871 3.241 -1.013) 3.877 16.331 ( 4.393 7.609 1.354) 8.890 16.429 ( 0.202 0.350 -2.072) 2.111 16.857 ( -6.431 -11.139 0.801) 12.887 16.881 ( -6.454 -11.179 -1.322) 12.976 18.031 ( 6.054 10.486 -0.095) 12.109 18.085 ( 2.332 4.038 0.161) 4.666 18.354 ( -2.860 -4.953 -1.846) 6.010 18.417 ( -2.661 -4.609 2.593) 5.920 18.724 ( 0.758 1.312 -1.423) 2.079 18.774 ( -0.490 -0.849 2.367) 2.562 18.939 ( 2.358 4.083 1.233) 4.874 19.044 ( -0.102 -0.176 -2.226) 2.236 19.126 ( -1.111 -1.924 0.563) 2.292 19.167 ( -1.645 -2.849 -0.991) 3.436 ======================= Grid point 38 (16/42) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( -1.212 2.100 -2.513) 3.492 1.246 ( -0.714 1.237 4.402) 4.628 1.313 ( 0.209 -0.361 -0.721) 0.833 1.324 ( -0.808 1.399 -0.767) 1.789 1.427 ( 0.087 -0.151 -0.193) 0.260 1.452 ( 1.052 -1.822 1.132) 2.389 1.556 ( 1.615 -2.798 -2.648) 4.177 1.624 ( -0.282 0.489 1.746) 1.836 1.971 ( -0.713 1.235 0.891) 1.681 1.976 ( -1.529 2.648 -2.427) 3.903 2.030 ( 0.556 -0.963 1.942) 2.238 2.062 ( 0.715 -1.238 -0.764) 1.621 2.834 ( -9.592 16.614 0.205) 19.185 2.848 ( -9.679 16.765 -0.196) 19.360 3.129 ( 3.916 -6.783 1.434) 7.963 3.135 ( 3.899 -6.754 -1.435) 7.929 3.437 ( -1.439 2.492 -0.421) 2.908 3.462 ( -1.034 1.791 0.458) 2.119 5.416 ( 0.752 -1.303 0.044) 1.505 5.422 ( 1.037 -1.796 0.335) 2.101 5.532 ( -2.791 4.834 -0.169) 5.585 5.567 ( -3.540 6.131 -0.116) 7.080 5.811 ( 5.338 -9.246 -0.098) 10.677 5.824 ( 4.061 -7.034 -0.028) 8.122 6.491 ( -0.259 0.449 0.105) 0.529 6.537 ( 1.194 -2.069 -0.115) 2.391 6.573 ( 2.544 -4.406 0.098) 5.089 6.602 ( 2.676 -4.636 -0.207) 5.357 8.117 ( -4.628 8.016 -0.633) 9.278 8.122 ( -4.558 7.895 0.437) 9.127 8.149 ( -8.165 14.142 0.700) 16.344 8.161 ( -7.917 13.713 -0.480) 15.842 8.574 ( 12.477 -21.611 -0.023) 24.954 8.581 ( 12.200 -21.131 0.014) 24.400 10.445 ( -1.837 3.182 0.140) 3.677 10.450 ( -1.613 2.793 -0.091) 3.227 14.296 ( 1.432 -2.481 0.017) 2.864 14.299 ( 1.559 -2.700 -0.072) 3.119 15.243 ( -1.008 1.747 -2.532) 3.237 15.324 ( -0.017 0.029 1.445) 1.446 15.359 ( 1.745 -3.022 -0.008) 3.490 15.508 ( -0.497 0.860 2.582) 2.766 15.857 ( -2.029 3.514 -0.295) 4.068 15.880 ( -3.114 5.394 0.758) 6.275 15.892 ( -0.682 1.181 0.536) 1.465 15.906 ( -1.600 2.771 -1.664) 3.607 16.480 ( -2.711 4.696 0.352) 5.433 16.492 ( -2.962 5.130 -0.956) 6.000 16.681 ( 4.582 -7.936 1.301) 9.255 16.727 ( 5.542 -9.598 -1.744) 11.220 18.132 ( -3.022 5.234 -0.609) 6.074 18.178 ( -3.427 5.935 0.441) 6.868 18.266 ( 2.192 -3.796 -1.251) 4.558 18.359 ( 3.286 -5.691 2.099) 6.899 18.743 ( -0.444 0.769 -0.335) 0.950 18.760 ( 0.247 -0.427 1.607) 1.681 19.013 ( -1.331 2.306 -0.549) 2.718 19.019 ( -1.586 2.747 -0.623) 3.233 19.098 ( 1.056 -1.828 0.662) 2.213 19.135 ( 2.470 -4.278 -1.111) 5.063 ======================= Grid point 133 (17/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.284 ( 0.000 -0.000 11.525) 11.525 0.284 ( 0.000 0.000 11.525) 11.525 0.317 ( 0.000 0.000 12.287) 12.287 0.516 ( 0.000 -0.000 -7.866) 7.866 0.516 ( 0.000 -0.000 -7.866) 7.866 0.546 ( 0.000 0.000 -6.952) 6.952 1.472 ( 0.000 0.000 4.440) 4.440 1.472 ( 0.000 0.000 4.440) 4.440 1.580 ( -0.000 -0.000 -4.107) 4.107 1.580 ( 0.000 -0.000 -4.107) 4.107 2.221 ( 0.000 -0.000 2.159) 2.159 2.221 ( 0.000 0.000 2.159) 2.159 2.272 ( 0.000 -0.000 -1.777) 1.777 2.272 ( 0.000 0.000 -1.777) 1.777 2.399 ( 0.000 0.000 1.506) 1.506 2.441 ( -0.000 0.000 -1.817) 1.817 3.262 ( -0.000 0.000 1.953) 1.953 3.309 ( 0.000 -0.000 -1.728) 1.728 4.309 ( 0.000 0.000 0.076) 0.076 4.310 ( 0.000 0.000 -0.058) 0.058 5.501 ( 0.000 -0.000 0.332) 0.332 5.501 ( 0.000 0.000 0.332) 0.332 5.509 ( 0.000 0.000 -0.316) 0.316 5.509 ( 0.000 0.000 -0.316) 0.316 7.341 ( 0.000 -0.000 2.680) 2.680 7.422 ( -0.000 0.000 -3.942) 3.942 7.668 ( 0.000 -0.000 3.213) 3.213 7.730 ( -0.000 0.000 -1.948) 1.948 8.508 ( 0.000 -0.000 0.026) 0.026 8.508 ( 0.000 -0.000 0.026) 0.026 8.509 ( 0.000 0.000 -0.034) 0.034 8.509 ( 0.000 0.000 -0.034) 0.034 8.975 ( 0.000 -0.000 0.068) 0.068 8.975 ( 0.000 0.000 0.068) 0.068 8.977 ( 0.000 -0.000 -0.065) 0.065 8.977 ( 0.000 0.000 -0.065) 0.065 14.626 ( 0.000 -0.000 0.852) 0.852 14.626 ( 0.000 -0.000 0.852) 0.852 14.644 ( 0.000 -0.000 -0.509) 0.509 14.644 ( -0.000 0.000 -0.509) 0.509 14.752 ( 0.000 0.000 -0.033) 0.033 14.752 ( 0.000 0.000 -0.033) 0.033 14.757 ( 0.000 -0.000 -0.339) 0.339 14.757 ( 0.000 0.000 -0.339) 0.339 15.901 ( 0.000 0.000 0.055) 0.055 15.901 ( 0.000 0.000 0.055) 0.055 15.902 ( 0.000 -0.000 -0.035) 0.035 15.902 ( 0.000 0.000 -0.035) 0.035 17.509 ( 0.000 0.000 0.005) 0.005 17.509 ( -0.000 0.000 -0.010) 0.010 18.621 ( -0.000 0.000 0.002) 0.002 18.621 ( 0.000 0.000 0.006) 0.006 18.658 ( 0.000 -0.000 0.183) 0.183 18.658 ( 0.000 -0.000 0.183) 0.183 18.662 ( 0.000 0.000 -0.176) 0.176 18.662 ( 0.000 0.000 -0.176) 0.176 19.054 ( 0.000 0.000 0.065) 0.065 19.055 ( 0.000 -0.000 -0.075) 0.075 19.227 ( 0.000 0.000 0.325) 0.325 19.235 ( -0.000 0.000 -0.318) 0.318 ======================= Grid point 134 (18/42) ======================= q-point: ( 0.09 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.296 ( 2.013 -0.281 9.920) 10.126 0.464 ( 1.222 5.474 0.319) 5.618 0.542 ( 5.713 13.872 -0.170) 15.004 0.683 ( 18.472 -1.926 -6.931) 19.824 0.907 ( 33.526 12.806 4.140) 36.126 1.009 ( 23.658 20.660 -3.596) 31.614 1.463 ( -1.762 3.492 4.212) 5.748 1.539 ( 4.960 0.799 3.752) 6.271 1.575 ( 2.076 -2.916 -4.460) 5.718 1.614 ( 0.801 0.464 -1.890) 2.104 2.200 ( -2.920 -0.044 2.028) 3.555 2.231 ( -4.588 -3.662 1.229) 5.998 2.253 ( -2.035 -1.937 -1.745) 3.308 2.273 ( -4.139 -1.763 -1.430) 4.721 2.493 ( 12.155 8.715 0.016) 14.957 2.517 ( 13.716 7.182 -1.330) 15.539 3.016 ( -11.033 -7.678 9.157) 16.264 3.117 ( -10.428 -5.627 -1.258) 11.916 4.287 ( -2.005 -1.127 0.217) 2.310 4.291 ( -1.801 -1.062 -0.106) 2.094 5.517 ( 1.504 0.348 0.275) 1.568 5.524 ( 1.408 0.755 -0.228) 1.614 5.535 ( 1.270 1.489 0.402) 1.997 5.537 ( 2.144 1.738 0.082) 2.761 7.309 ( -2.353 -0.908 1.984) 3.208 7.369 ( -2.121 -1.830 -2.985) 4.094 7.614 ( -4.461 -2.296 2.436) 5.577 7.654 ( -5.523 -3.361 -1.106) 6.560 8.442 ( -5.103 -3.040 0.301) 5.948 8.450 ( -4.777 -2.637 -0.319) 5.466 8.668 ( 1.475 1.416 2.431) 3.177 8.764 ( -5.245 -4.058 -5.049) 8.335 9.015 ( 7.177 10.427 1.533) 12.751 9.050 ( 7.724 0.756 -0.261) 7.765 9.051 ( 8.957 -1.314 0.326) 9.058 9.143 ( 19.306 14.938 -11.537) 27.000 14.644 ( 3.512 -1.357 1.203) 3.952 14.679 ( 1.843 4.025 -1.558) 4.693 14.740 ( -1.085 0.355 0.085) 1.145 14.740 ( -0.123 -0.859 0.203) 0.891 14.815 ( 8.370 3.059 1.179) 8.989 14.824 ( 7.953 3.511 0.751) 8.726 14.835 ( 9.310 3.515 0.964) 9.998 14.997 ( 14.938 13.273 -13.957) 24.375 15.881 ( -1.532 -0.850 0.223) 1.766 15.886 ( -1.409 -0.752 -0.194) 1.609 16.110 ( 17.696 10.241 1.674) 20.514 16.214 ( 21.085 12.993 -9.982) 26.703 17.489 ( -1.765 -0.982 0.075) 2.021 17.491 ( -1.578 -0.959 -0.094) 1.849 18.454 ( -19.992 -6.534 1.548) 21.090 18.469 ( -17.216 -9.154 -0.308) 19.501 18.629 ( -0.856 1.042 0.405) 1.408 18.637 ( 0.320 -1.975 -0.119) 2.004 18.648 ( 0.591 0.684 -0.084) 0.908 18.654 ( -0.407 -0.081 -0.236) 0.477 19.038 ( -2.297 -10.792 6.593) 12.853 19.075 ( 1.345 0.852 -0.046) 1.593 19.079 ( 1.918 0.169 0.532) 1.998 19.127 ( -8.233 -0.352 -1.397) 8.358 ======================= Grid point 135 (19/42) ======================= q-point: ( 0.18 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( 8.427 3.497 3.864) 9.909 0.478 ( 3.416 2.426 -2.203) 4.734 0.875 ( 10.847 13.950 4.026) 18.124 0.998 ( 16.699 1.624 -5.718) 17.726 1.436 ( 13.299 8.080 0.918) 15.589 1.467 ( 11.369 6.636 -0.218) 13.165 1.474 ( -0.271 4.536 3.356) 5.649 1.583 ( 2.801 -3.377 -3.869) 5.850 1.620 ( 2.257 0.823 1.792) 2.997 1.647 ( 4.725 3.204 -0.443) 5.726 2.068 ( -5.346 -4.894 0.510) 7.266 2.098 ( -7.803 -3.198 -1.590) 8.582 2.175 ( -2.338 0.668 2.990) 3.853 2.233 ( -0.123 -1.746 -1.829) 2.532 2.646 ( -3.488 1.026 8.049) 8.832 2.821 ( -4.439 -4.780 -5.962) 8.837 3.122 ( 27.755 17.316 2.287) 32.793 3.178 ( 27.054 14.039 -2.153) 30.556 4.210 ( -5.040 -2.910 0.490) 5.840 4.220 ( -4.719 -2.722 -0.319) 5.457 5.538 ( 0.241 0.804 0.611) 1.038 5.556 ( 1.116 0.222 -0.876) 1.437 5.595 ( 4.216 2.161 0.756) 4.797 5.607 ( 3.893 2.595 -0.119) 4.681 7.266 ( -1.986 0.327 1.597) 2.570 7.322 ( -1.076 -2.744 -3.187) 4.341 7.481 ( -7.645 -2.834 1.692) 8.327 7.497 ( -7.798 -5.438 0.045) 9.507 8.300 ( -6.888 -4.589 0.639) 8.301 8.317 ( -7.180 -3.279 -0.691) 7.923 8.453 ( -16.266 -9.659 0.387) 18.922 8.468 ( -17.713 -10.341 -0.857) 20.528 9.205 ( 7.004 5.519 0.176) 8.919 9.210 ( 7.979 3.791 -0.191) 8.835 9.393 ( 17.538 8.744 4.038) 20.008 9.531 ( 12.937 7.985 -7.220) 16.830 14.702 ( -0.694 2.815 0.560) 2.953 14.716 ( -0.254 -0.589 -0.355) 0.733 14.735 ( 6.082 -5.023 1.505) 8.030 14.782 ( 2.623 7.467 -2.225) 8.221 14.990 ( 8.749 4.917 0.527) 10.049 15.002 ( 8.775 4.654 -0.443) 9.943 15.087 ( 11.557 3.152 4.849) 12.924 15.259 ( 6.896 6.882 -9.641) 13.707 15.845 ( -1.433 -0.636 0.329) 1.602 15.852 ( -1.110 -0.722 -0.239) 1.346 16.562 ( 5.461 6.535 2.416) 8.852 16.599 ( 22.599 11.287 -0.746) 25.271 17.427 ( -3.923 -2.101 0.226) 4.456 17.432 ( -3.690 -2.324 -0.197) 4.366 17.957 ( -23.525 -16.413 2.399) 28.785 18.056 ( -16.605 -2.718 -5.898) 17.830 18.588 ( -3.375 0.665 -0.591) 3.490 18.592 ( -0.950 -4.385 -0.535) 4.518 18.681 ( 2.245 0.909 0.432) 2.460 18.693 ( 1.695 1.711 -0.270) 2.423 18.978 ( 4.155 -8.518 2.312) 9.755 19.008 ( -7.028 3.723 -0.368) 7.961 19.124 ( 2.167 1.565 0.746) 2.775 19.141 ( 3.480 1.238 -0.548) 3.734 ======================= Grid point 136 (20/42) ======================= q-point: ( 0.27 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( 10.051 6.318 3.361) 12.339 0.685 ( 12.881 6.567 -2.991) 14.764 1.134 ( 6.610 7.787 3.305) 10.736 1.236 ( 9.445 0.494 -5.049) 10.721 1.493 ( -0.183 2.663 4.595) 5.315 1.563 ( 0.387 1.877 0.747) 2.057 1.573 ( 0.269 1.971 -0.805) 2.146 1.604 ( 4.025 -3.311 -2.463) 5.764 1.702 ( 1.872 0.924 2.840) 3.525 1.768 ( 3.794 2.527 -1.919) 4.946 1.967 ( -4.362 -1.044 -0.780) 4.552 1.977 ( -1.692 -2.970 -1.805) 3.865 2.158 ( -1.331 1.754 3.977) 4.546 2.232 ( 1.196 -1.181 -2.193) 2.763 2.620 ( 1.264 2.207 2.918) 3.870 2.685 ( -2.371 -2.427 -2.144) 4.014 3.913 ( 35.294 21.088 -0.048) 41.115 3.922 ( 35.835 19.726 -0.732) 40.912 4.053 ( -7.564 -4.009 0.857) 8.604 4.068 ( -7.766 -4.816 -0.314) 9.144 5.549 ( 0.512 0.460 0.597) 0.911 5.570 ( 0.570 0.439 -1.085) 1.302 5.717 ( 6.669 3.443 0.482) 7.521 5.724 ( 6.040 3.767 -0.017) 7.119 7.223 ( -6.971 -4.882 -0.233) 8.514 7.228 ( -7.086 -2.065 -0.675) 7.411 7.319 ( -2.283 -5.077 2.597) 6.143 7.368 ( -2.275 1.248 -1.358) 2.929 7.997 ( -22.498 -15.042 -0.002) 27.063 8.000 ( -23.734 -11.701 -0.250) 26.463 8.126 ( -8.504 -3.903 0.872) 9.398 8.149 ( -7.468 -5.324 -0.921) 9.217 9.375 ( 7.086 3.923 0.197) 8.102 9.380 ( 7.058 4.361 -0.184) 8.299 9.715 ( 11.671 6.366 2.120) 13.462 9.776 ( 8.813 5.281 -2.674) 10.616 14.688 ( -0.931 0.058 0.388) 1.010 14.701 ( -0.714 -0.264 -0.611) 0.976 14.846 ( 7.970 -0.203 2.622) 8.393 14.912 ( 4.006 6.461 -2.670) 8.057 15.174 ( 7.078 3.474 0.041) 7.885 15.180 ( 6.561 3.858 -0.361) 7.620 15.283 ( 8.233 2.914 4.251) 9.713 15.412 ( 5.088 4.306 -6.723) 9.467 15.836 ( 0.827 0.472 1.148) 1.491 15.860 ( 1.981 1.340 -0.773) 2.513 16.550 ( -8.064 0.772 12.791) 15.141 16.880 ( -0.919 -5.880 -14.604) 15.770 17.312 ( -6.415 -3.267 0.387) 7.210 17.320 ( -5.389 -3.486 -0.153) 6.419 17.578 ( -2.224 -1.997 14.194) 14.505 17.885 ( -3.693 1.133 -10.802) 11.471 18.528 ( -1.904 -3.435 -0.491) 3.957 18.542 ( -2.513 0.157 -2.087) 3.270 18.728 ( 0.943 0.627 0.848) 1.415 18.732 ( 2.414 0.788 0.075) 2.540 18.941 ( -5.328 3.923 1.899) 6.884 18.973 ( 2.797 -5.365 -0.782) 6.101 19.173 ( 1.596 1.578 1.434) 2.664 19.211 ( 3.301 0.657 -1.467) 3.672 ======================= Grid point 137 (21/42) ======================= q-point: ( 0.36 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( 9.577 6.175 4.029) 12.086 0.950 ( 9.997 4.917 -4.415) 11.984 1.254 ( 2.007 2.918 2.623) 4.407 1.334 ( 3.136 -0.563 -3.968) 5.089 1.510 ( 0.753 -1.241 2.432) 2.832 1.568 ( -1.392 1.196 -1.607) 2.439 1.577 ( -1.876 3.719 2.823) 5.032 1.653 ( 4.065 -2.302 -2.297) 5.206 1.728 ( 2.642 0.997 4.254) 5.106 1.822 ( 1.684 0.948 -2.344) 3.038 1.913 ( -2.005 0.174 -0.868) 2.191 1.921 ( -2.219 -2.180 -1.009) 3.270 2.136 ( -2.998 0.459 2.668) 4.039 2.197 ( -3.339 -3.660 -2.156) 5.403 2.750 ( 9.727 5.713 1.349) 11.361 2.779 ( 10.697 6.094 -0.940) 12.347 3.783 ( -13.700 -8.214 0.604) 15.985 3.799 ( -13.865 -7.707 -0.650) 15.876 4.752 ( 35.680 21.193 0.944) 41.510 4.775 ( 36.440 20.357 -0.882) 41.749 5.566 ( 1.022 0.303 0.668) 1.258 5.589 ( 0.760 0.983 -1.146) 1.690 5.872 ( 6.362 3.574 0.292) 7.303 5.874 ( 6.662 3.780 0.081) 7.660 6.999 ( -10.676 -6.310 0.768) 12.425 7.015 ( -10.119 -5.749 -0.505) 11.649 7.345 ( 2.777 1.696 1.781) 3.709 7.391 ( 0.402 -0.490 -1.846) 1.952 7.436 ( -24.289 -12.261 0.559) 27.214 7.451 ( -23.074 -14.447 -0.579) 27.230 7.943 ( -7.987 -4.535 0.910) 9.229 7.967 ( -7.985 -4.704 -0.963) 9.318 9.511 ( 4.980 2.475 0.494) 5.583 9.523 ( 5.007 3.330 -0.471) 6.032 9.919 ( 6.731 3.679 0.758) 7.708 9.940 ( 5.451 3.318 -0.839) 6.436 14.678 ( -0.294 0.049 0.369) 0.475 14.689 ( -0.391 -0.243 -0.480) 0.665 14.977 ( 6.072 1.334 1.963) 6.519 15.021 ( 2.680 3.040 -1.462) 4.308 15.290 ( 4.418 1.760 0.349) 4.769 15.311 ( 4.846 4.707 -1.365) 6.893 15.426 ( 6.541 1.107 3.268) 7.395 15.516 ( 2.951 2.962 -4.537) 6.170 15.849 ( -2.153 0.252 3.119) 3.798 15.910 ( 0.335 -0.365 -1.867) 1.932 16.432 ( -3.709 1.711 7.191) 8.270 16.614 ( -9.754 -9.802 -7.144) 15.564 17.155 ( -7.842 -3.888 0.723) 8.783 17.179 ( -6.527 -4.620 -1.207) 8.088 17.734 ( 9.933 5.475 7.050) 13.355 17.895 ( 1.593 2.039 -5.634) 6.199 18.464 ( -1.662 -3.107 0.466) 3.554 18.507 ( -2.090 0.815 -3.198) 3.906 18.739 ( 0.516 -0.565 1.398) 1.594 18.766 ( 0.509 0.542 -1.325) 1.519 18.909 ( -2.110 3.092 3.395) 5.053 18.965 ( 1.005 -2.971 -1.369) 3.422 19.206 ( 0.532 1.301 1.999) 2.443 19.258 ( 2.006 -0.299 -2.058) 2.890 ======================= Grid point 138 (22/42) ======================= q-point: ( 0.45 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( 4.630 2.030 2.819) 5.789 1.083 ( 1.868 1.815 -2.848) 3.860 1.290 ( 0.583 0.802 2.306) 2.510 1.362 ( 1.146 -0.586 -3.599) 3.822 1.492 ( -0.425 -1.316 2.052) 2.475 1.550 ( -1.363 0.838 -2.355) 2.847 1.598 ( -0.072 2.254 3.764) 4.388 1.676 ( 1.135 -1.063 -2.651) 3.074 1.822 ( 2.708 1.852 1.562) 3.633 1.842 ( 0.585 -0.830 -0.226) 1.040 1.872 ( 1.159 -0.471 1.450) 1.915 1.925 ( 1.231 2.175 -2.354) 3.433 2.075 ( -4.899 -4.078 0.097) 6.375 2.077 ( -3.161 -0.477 -0.098) 3.198 3.053 ( 15.830 9.306 1.431) 18.419 3.087 ( 15.628 8.865 -1.211) 18.008 3.432 ( -16.773 -9.440 0.944) 19.271 3.456 ( -16.007 -9.511 -0.900) 18.641 5.489 ( 26.398 15.428 0.669) 30.582 5.507 ( 25.849 14.519 -0.688) 29.655 5.585 ( 0.893 0.357 0.790) 1.245 5.609 ( 0.494 0.851 -1.123) 1.493 5.941 ( -3.590 -1.791 0.352) 4.028 5.945 ( -2.301 -1.748 0.018) 2.890 6.789 ( -5.850 -3.306 1.974) 7.003 6.833 ( -4.501 -2.779 -1.411) 5.475 6.912 ( -16.023 -9.845 1.232) 18.847 6.950 ( -15.860 -8.537 -1.705) 18.093 7.444 ( 3.665 2.110 1.088) 4.367 7.471 ( 2.824 1.642 -1.044) 3.430 7.788 ( -4.564 -2.897 0.751) 5.458 7.808 ( -5.087 -2.679 -0.784) 5.803 9.586 ( 1.897 0.680 0.766) 2.155 9.605 ( 1.705 1.423 -0.741) 2.341 10.019 ( 2.163 1.403 0.179) 2.585 10.024 ( 1.921 0.953 -0.185) 2.152 14.678 ( 0.106 0.029 0.159) 0.194 14.682 ( -0.249 -0.095 -0.199) 0.333 15.052 ( 1.392 0.640 0.469) 1.603 15.062 ( 0.672 0.481 -0.348) 0.897 15.390 ( 6.608 -2.204 1.814) 7.198 15.427 ( 0.355 6.759 -1.090) 6.855 15.557 ( 8.435 1.876 0.560) 8.660 15.587 ( 2.645 4.229 -1.904) 5.339 15.736 ( -8.271 -1.652 2.155) 8.706 15.783 ( -8.539 -7.999 -1.603) 11.810 16.479 ( 3.584 2.615 1.303) 4.624 16.509 ( 0.583 -0.317 -1.058) 1.249 16.997 ( -5.559 -2.156 1.504) 6.149 17.039 ( -3.737 -3.436 -1.773) 5.377 17.904 ( 4.596 2.501 1.338) 5.401 17.938 ( 0.818 0.745 -1.283) 1.694 18.418 ( -0.354 -2.301 1.868) 2.985 18.488 ( -1.430 1.354 -3.671) 4.166 18.740 ( 0.572 -0.872 0.968) 1.423 18.763 ( -1.163 0.936 -1.015) 1.806 18.925 ( 0.787 1.394 1.825) 2.428 18.949 ( -0.356 -1.333 -0.242) 1.400 19.219 ( -0.264 1.043 2.213) 2.461 19.275 ( 0.918 -0.975 -2.130) 2.516 ======================= Grid point 145 (23/42) ======================= q-point: ( 0.09 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( 3.908 6.769 5.223) 9.401 0.475 ( 0.537 0.930 -2.570) 2.785 0.841 ( 8.644 14.972 -7.365) 18.791 0.900 ( 9.564 16.566 6.444) 20.185 1.302 ( 12.069 20.905 -0.303) 24.140 1.391 ( 8.335 14.436 -1.440) 16.731 1.522 ( 0.990 1.715 4.695) 5.095 1.529 ( -0.211 -0.366 -3.850) 3.873 1.609 ( -0.177 -0.306 0.665) 0.753 1.621 ( 3.989 6.909 1.170) 8.063 2.099 ( -4.246 -7.354 0.857) 8.535 2.159 ( -4.043 -7.003 -0.752) 8.121 2.206 ( -0.309 -0.535 2.544) 2.618 2.226 ( -0.545 -0.944 -2.557) 2.780 2.681 ( 0.534 0.924 8.245) 8.313 2.779 ( 5.268 9.124 -6.226) 12.238 3.011 ( 10.173 17.621 -1.535) 20.404 3.019 ( 4.359 7.551 2.282) 9.012 4.241 ( -2.159 -3.739 0.280) 4.326 4.244 ( -2.199 -3.810 -0.129) 4.401 5.537 ( 0.704 1.219 0.259) 1.431 5.543 ( 0.467 0.810 -0.777) 1.216 5.577 ( 1.570 2.719 0.764) 3.231 5.584 ( 2.036 3.526 0.041) 4.072 7.287 ( -0.501 -0.868 2.057) 2.288 7.319 ( -1.774 -3.073 -3.268) 4.823 7.533 ( -3.149 -5.455 1.823) 6.557 7.540 ( -4.579 -7.930 -0.507) 9.171 8.257 ( -7.813 -13.533 0.405) 15.632 8.277 ( -7.332 -12.699 -0.439) 14.670 8.776 ( 0.303 0.525 1.999) 2.089 8.840 ( -0.787 -1.362 -3.070) 3.449 8.903 ( -1.225 -2.122 -0.373) 2.479 8.921 ( -1.238 -2.145 0.366) 2.503 9.376 ( 11.277 19.533 3.055) 22.761 9.514 ( 9.761 16.907 -7.255) 20.827 14.637 ( 0.231 0.400 0.947) 1.054 14.687 ( -1.347 -2.334 -0.356) 2.718 14.731 ( 0.339 0.588 -0.745) 1.008 14.828 ( 3.485 6.036 0.445) 6.984 14.948 ( 5.156 8.930 -0.108) 10.313 14.958 ( 5.478 9.489 0.459) 10.966 14.977 ( 6.609 11.447 3.098) 13.576 15.239 ( 5.584 9.672 -9.511) 14.670 15.853 ( -1.048 -1.816 -0.040) 2.097 15.855 ( -1.181 -2.046 0.034) 2.363 16.451 ( 12.544 21.728 0.460) 25.093 16.532 ( 7.819 13.542 -2.996) 15.922 17.450 ( -1.816 -3.146 0.236) 3.640 17.452 ( -1.852 -3.207 -0.201) 3.709 18.083 ( -15.160 -26.258 -0.843) 30.332 18.229 ( -8.562 -14.829 -5.160) 17.884 18.574 ( -1.554 -2.691 -0.980) 3.259 18.654 ( 0.589 1.021 0.965) 1.524 18.681 ( 0.666 1.154 0.683) 1.497 18.684 ( 0.118 0.204 0.365) 0.434 18.829 ( -2.305 -3.992 3.520) 5.800 19.099 ( -0.526 -0.910 0.691) 1.258 19.109 ( 1.304 2.258 0.445) 2.645 19.118 ( 0.836 1.447 0.564) 1.764 ======================= Grid point 146 (24/42) ======================= q-point: ( 0.18 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 6.693 10.750 1.312) 12.731 0.582 ( 8.016 8.301 -0.637) 11.558 1.129 ( 7.979 10.363 -4.523) 13.839 1.169 ( 4.792 12.618 4.334) 14.176 1.495 ( 1.144 0.371 2.170) 2.481 1.514 ( 2.673 -0.530 -3.498) 4.434 1.578 ( 0.438 1.598 -0.389) 1.702 1.591 ( 2.223 4.101 1.040) 4.779 1.665 ( 3.879 4.115 2.947) 6.378 1.763 ( 3.385 7.029 -1.484) 7.942 1.995 ( -1.816 -1.158 -1.262) 2.496 2.032 ( -4.048 -2.657 0.549) 4.873 2.217 ( -0.625 4.467 3.217) 5.540 2.234 ( 0.437 2.982 -2.842) 4.142 2.622 ( -1.435 -2.566 5.433) 6.177 2.691 ( -3.815 -7.194 -4.514) 9.310 3.583 ( 27.638 27.790 0.560) 39.197 3.596 ( 27.079 26.976 -0.889) 38.233 4.129 ( -5.888 -5.343 0.403) 7.961 4.137 ( -5.298 -5.756 -0.173) 7.825 5.542 ( -0.202 -0.639 0.074) 0.674 5.551 ( 0.729 -0.868 -0.771) 1.371 5.665 ( 4.317 4.952 0.433) 6.584 5.682 ( 4.245 5.173 0.216) 6.696 7.232 ( -3.725 -6.713 -1.772) 7.879 7.290 ( 0.358 1.976 2.422) 3.146 7.352 ( -7.695 -8.680 -0.456) 11.609 7.434 ( -3.366 -1.110 0.071) 3.545 7.944 ( -8.731 -21.956 0.442) 23.633 7.977 ( -8.767 -21.166 -0.506) 22.915 8.557 ( -23.251 9.130 0.403) 24.983 8.573 ( -24.170 9.648 -0.614) 26.032 9.060 ( 18.327 -12.786 0.543) 22.352 9.069 ( 18.662 -13.132 -0.705) 22.830 9.723 ( 7.556 17.561 2.197) 19.244 9.796 ( 5.684 14.674 -3.028) 16.025 14.626 ( 1.393 -5.406 0.302) 5.591 14.636 ( 0.116 -5.389 -0.047) 5.391 14.791 ( 3.642 4.607 0.421) 5.887 14.953 ( 2.955 8.330 -0.685) 8.865 15.141 ( 5.975 9.587 0.852) 11.329 15.164 ( 5.511 11.512 0.719) 12.784 15.209 ( 7.203 9.567 2.153) 12.167 15.392 ( 3.856 6.300 -6.454) 9.809 15.821 ( -0.171 -1.631 0.154) 1.647 15.830 ( 0.885 -1.374 -0.100) 1.637 16.646 ( -2.327 0.602 12.272) 12.505 16.800 ( 6.512 4.562 -11.638) 14.095 17.361 ( -4.141 -4.913 -0.374) 6.436 17.363 ( -4.127 -4.636 0.392) 6.219 17.626 ( -9.388 -12.044 9.129) 17.791 17.985 ( -7.268 -3.714 -11.435) 14.049 18.520 ( -1.493 -3.142 -1.274) 3.704 18.608 ( -4.570 1.097 0.638) 4.743 18.699 ( 2.192 -1.436 1.991) 3.291 18.711 ( 1.602 0.862 0.572) 1.907 18.859 ( 4.718 -1.350 -3.860) 6.243 19.052 ( -3.866 0.748 3.398) 5.201 19.157 ( 1.880 1.563 1.129) 2.692 19.167 ( 2.346 1.238 -0.771) 2.763 ======================= Grid point 147 (25/42) ======================= q-point: ( 0.27 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 7.747 10.606 3.556) 13.607 0.844 ( 10.119 9.112 -3.723) 14.117 1.272 ( 1.202 4.386 1.398) 4.758 1.313 ( 2.019 4.869 -1.910) 5.607 1.496 ( 0.080 -1.333 2.114) 2.501 1.567 ( 3.414 0.495 -2.281) 4.135 1.594 ( -0.182 1.326 -1.381) 1.923 1.629 ( -0.160 0.834 1.861) 2.046 1.704 ( 0.674 0.380 4.330) 4.399 1.847 ( 0.548 4.816 -3.941) 6.247 1.982 ( -2.958 3.622 1.712) 4.980 1.996 ( -1.976 4.637 -1.726) 5.328 2.237 ( -5.414 7.214 3.993) 9.864 2.260 ( -4.319 4.734 -3.595) 7.348 2.655 ( 6.196 1.057 0.067) 6.286 2.669 ( 7.852 2.467 0.156) 8.232 3.916 ( -10.417 -6.951 0.206) 12.525 3.940 ( -10.527 -7.210 -0.330) 12.764 4.368 ( 33.249 23.175 0.306) 40.530 4.375 ( 33.087 22.884 -0.110) 40.230 5.534 ( 1.030 -1.877 0.165) 2.147 5.558 ( 1.732 -1.866 -0.839) 2.681 5.808 ( 5.900 5.714 0.127) 8.214 5.822 ( 5.420 5.956 0.370) 8.062 7.057 ( -6.704 -9.499 -0.140) 11.627 7.113 ( -9.269 -9.625 0.191) 13.364 7.344 ( 0.623 4.776 1.715) 5.113 7.413 ( -1.848 2.008 -1.428) 3.080 7.532 ( -11.432 -22.779 0.316) 25.488 7.563 ( -12.741 -23.541 -0.378) 26.771 8.248 ( -22.257 7.980 0.308) 23.646 8.265 ( -21.933 8.216 -0.430) 23.426 9.229 ( 16.593 -13.845 0.165) 21.611 9.240 ( 16.808 -13.943 -0.202) 21.839 9.972 ( 3.093 14.785 0.833) 15.128 10.001 ( 2.107 13.554 -0.956) 13.750 14.590 ( 2.197 -7.696 0.245) 8.007 14.593 ( 2.532 -7.901 -0.290) 8.302 14.929 ( 6.286 5.659 1.606) 8.609 15.084 ( 2.104 8.956 -1.374) 9.302 15.318 ( -0.652 9.440 -0.088) 9.463 15.321 ( 3.462 10.512 0.198) 11.069 15.376 ( 2.821 6.782 2.711) 7.830 15.510 ( 3.137 5.828 -4.450) 7.975 15.837 ( 2.963 -0.254 0.834) 3.089 15.869 ( 3.902 -0.415 -0.637) 3.976 16.526 ( -7.248 -3.346 12.336) 14.694 16.656 ( -9.435 -14.651 -12.790) 21.616 17.222 ( -5.779 -6.506 -0.219) 8.705 17.224 ( -5.597 -6.110 -0.011) 8.286 17.650 ( 7.781 8.207 9.631) 14.854 17.917 ( -1.044 2.452 -8.253) 8.673 18.461 ( -1.734 -3.196 -0.706) 3.704 18.554 ( -2.830 0.563 -1.489) 3.248 18.709 ( 1.695 -2.580 1.878) 3.613 18.754 ( 1.584 1.341 -0.309) 2.098 18.914 ( 2.480 -0.175 -3.997) 4.707 18.993 ( -4.044 1.399 4.263) 6.040 19.196 ( 1.430 0.470 1.919) 2.439 19.211 ( 2.363 -0.649 -1.655) 2.957 ======================= Grid point 148 (26/42) ======================= q-point: ( 0.36 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 4.491 6.521 2.792) 8.396 1.058 ( 5.772 5.991 -3.252) 8.932 1.300 ( -0.226 1.071 2.221) 2.476 1.347 ( -0.224 0.611 -2.558) 2.639 1.479 ( 0.021 -1.676 1.715) 2.398 1.577 ( -1.669 -0.904 -1.693) 2.544 1.622 ( 2.890 -1.191 -2.880) 4.250 1.623 ( -0.678 0.365 2.760) 2.865 1.774 ( 5.236 3.937 3.518) 7.436 1.912 ( 1.608 4.398 -2.906) 5.511 1.974 ( -4.841 8.325 1.189) 9.704 2.004 ( -4.557 9.165 -1.028) 10.287 2.167 ( -9.405 2.716 -1.895) 9.971 2.172 ( -8.496 4.768 1.965) 9.939 2.896 ( 13.988 9.285 1.189) 16.832 2.925 ( 14.019 8.836 -0.974) 16.600 3.620 ( -15.122 -8.085 0.464) 17.154 3.642 ( -15.347 -8.029 -0.444) 17.326 5.131 ( 32.486 15.998 -0.069) 36.211 5.139 ( 32.216 16.587 0.217) 36.235 5.541 ( 2.240 -2.745 0.331) 3.559 5.572 ( 2.421 -2.646 -0.926) 3.704 5.944 ( 2.851 3.284 0.012) 4.349 5.950 ( 2.437 3.081 0.414) 3.951 6.846 ( -7.224 -8.677 0.908) 11.327 6.870 ( -7.377 -8.741 -0.323) 11.442 7.014 ( -14.518 -22.105 0.533) 26.452 7.060 ( -14.193 -21.456 -0.899) 25.742 7.487 ( 1.791 11.145 1.115) 11.343 7.514 ( 1.306 9.302 -1.086) 9.455 7.973 ( -16.854 4.473 0.413) 17.442 7.997 ( -16.722 4.555 -0.498) 17.338 9.343 ( 13.474 -15.317 0.297) 20.402 9.358 ( 13.940 -15.626 -0.287) 20.942 10.120 ( -1.293 12.395 0.057) 12.462 10.130 ( -1.745 12.002 -0.088) 12.128 14.560 ( 4.036 -9.058 0.128) 9.918 14.564 ( 4.079 -9.268 -0.176) 10.127 15.101 ( 5.772 7.451 1.710) 9.579 15.182 ( -2.124 10.325 -0.904) 10.580 15.337 ( -3.772 4.009 -0.202) 5.508 15.453 ( 2.929 3.045 0.765) 4.294 15.480 ( 2.478 9.172 0.566) 9.518 15.606 ( 1.793 6.038 -2.199) 6.671 15.838 ( -4.732 -3.717 -1.735) 6.262 15.862 ( -4.633 -0.985 1.555) 4.986 16.441 ( 1.271 -0.606 4.296) 4.521 16.466 ( 1.195 -4.627 -3.696) 6.042 17.051 ( -5.738 -6.993 0.613) 9.067 17.059 ( -5.321 -7.278 -0.803) 9.051 17.862 ( 6.059 7.399 2.912) 9.997 17.952 ( 0.347 3.798 -2.707) 4.677 18.403 ( -1.208 -3.220 0.599) 3.491 18.519 ( -1.585 -0.109 -2.537) 2.993 18.713 ( 1.333 -1.638 0.887) 2.290 18.780 ( 0.145 0.769 -1.041) 1.303 18.940 ( 0.539 0.408 -1.667) 1.799 18.953 ( -2.059 1.417 3.221) 4.077 19.215 ( 0.906 -0.578 2.433) 2.660 19.232 ( 1.881 -2.275 -2.216) 3.691 ======================= Grid point 149 (27/42) ======================= q-point: ( 0.45 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( -0.887 1.537 1.492) 2.318 1.142 ( -1.973 3.418 -1.901) 4.381 1.301 ( -0.269 0.465 2.513) 2.570 1.343 ( 0.774 -1.340 -2.595) 3.021 1.472 ( 0.527 -0.913 1.725) 2.022 1.551 ( 0.402 -0.696 -1.648) 1.834 1.619 ( -0.315 0.545 2.823) 2.893 1.641 ( 1.587 -2.749 -2.800) 4.233 1.873 ( -0.233 0.404 1.264) 1.347 1.944 ( -0.839 1.454 -0.853) 1.883 2.010 ( -8.087 14.007 -0.600) 16.184 2.032 ( -1.591 2.756 0.382) 3.205 2.048 ( -8.802 15.246 0.155) 17.605 2.088 ( -2.116 3.665 -0.066) 4.232 3.233 ( -0.194 0.336 0.465) 0.605 3.261 ( -0.141 0.245 0.574) 0.640 3.281 ( -0.580 1.004 -1.245) 1.701 3.301 ( -2.126 3.682 0.397) 4.270 5.539 ( 2.072 -3.589 0.426) 4.166 5.574 ( 2.126 -3.682 -0.628) 4.297 5.635 ( 2.823 -4.889 -0.162) 5.647 5.640 ( 2.821 -4.886 -0.150) 5.644 5.904 ( -0.703 1.218 1.168) 1.828 5.910 ( -0.540 0.935 -0.734) 1.305 6.698 ( 3.192 -5.529 2.528) 6.867 6.732 ( 3.380 -5.854 -0.816) 6.808 6.772 ( 2.826 -4.895 -0.082) 5.653 6.793 ( 2.671 -4.627 -1.286) 5.495 7.596 ( -6.730 11.657 0.738) 13.481 7.609 ( -6.331 10.966 -0.802) 12.688 7.815 ( -3.137 5.433 0.342) 6.282 7.839 ( -3.219 5.575 -0.396) 6.449 9.383 ( 9.957 -17.246 0.433) 19.919 9.400 ( 10.266 -17.781 -0.410) 20.536 10.170 ( -5.729 9.922 -0.391) 11.464 10.174 ( -5.742 9.945 0.365) 11.490 14.550 ( 5.329 -9.231 -0.134) 10.659 14.552 ( 5.389 -9.335 0.112) 10.780 15.210 ( -6.406 11.096 -0.103) 12.813 15.221 ( -6.537 11.322 0.111) 13.074 15.303 ( 2.842 -4.923 1.251) 5.821 15.494 ( 1.165 -2.018 2.687) 3.556 15.613 ( -1.804 3.125 -5.813) 6.842 15.676 ( -0.956 1.656 -0.156) 1.918 15.700 ( -1.319 2.284 -0.037) 2.638 15.757 ( -3.625 6.278 2.001) 7.520 16.486 ( 1.056 -1.830 0.126) 2.116 16.492 ( 1.005 -1.741 0.047) 2.011 16.948 ( 1.529 -2.648 2.170) 3.749 16.958 ( 2.590 -4.486 -2.233) 5.641 17.966 ( -1.794 3.108 -0.327) 3.604 17.968 ( -1.654 2.865 0.174) 3.313 18.372 ( 1.317 -2.282 1.573) 3.068 18.504 ( -0.016 0.028 -2.817) 2.817 18.718 ( 0.683 -1.183 0.204) 1.381 18.781 ( -0.461 0.798 -0.712) 1.164 18.945 ( -0.454 0.786 0.697) 1.144 18.946 ( -0.544 0.941 0.822) 1.363 19.219 ( 0.618 -1.071 2.610) 2.888 19.236 ( 1.656 -2.868 -2.370) 4.072 ======================= Grid point 158 (28/42) ======================= q-point: ( 0.18 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 6.830 11.830 2.858) 13.956 0.796 ( 7.054 12.219 -3.053) 14.435 1.301 ( 1.155 2.000 3.034) 3.813 1.304 ( 3.469 6.009 -3.352) 7.706 1.486 ( -0.714 -1.237 1.846) 2.334 1.549 ( 1.610 2.789 -2.662) 4.178 1.600 ( 0.804 1.393 -0.069) 1.609 1.624 ( -0.170 -0.294 0.375) 0.506 1.705 ( 0.232 0.402 4.603) 4.626 1.867 ( 1.631 2.826 -4.467) 5.532 2.031 ( 1.476 2.557 3.394) 4.499 2.032 ( 1.922 3.328 -1.904) 4.289 2.376 ( 6.231 10.793 -2.772) 12.768 2.380 ( 6.669 11.551 2.771) 13.623 2.573 ( -2.048 -3.547 -2.593) 4.848 2.578 ( -0.338 -0.586 2.475) 2.566 3.984 ( -4.813 -8.336 -0.055) 9.626 3.992 ( -4.732 -8.195 -0.314) 9.468 4.175 ( 17.627 30.530 -0.096) 35.253 4.188 ( 18.175 31.480 0.619) 36.356 5.517 ( -1.010 -1.750 -0.580) 2.102 5.525 ( -0.799 -1.384 -0.187) 1.609 5.786 ( 4.123 7.142 0.085) 8.247 5.805 ( 4.100 7.102 0.465) 8.213 7.066 ( -5.660 -9.804 -0.343) 11.326 7.142 ( -6.594 -11.421 0.461) 13.196 7.376 ( 3.002 5.200 1.271) 6.138 7.451 ( 1.358 2.353 -1.086) 2.926 7.499 ( -13.201 -22.865 0.483) 26.407 7.539 ( -13.204 -22.870 -0.484) 26.412 8.674 ( -2.756 -4.774 0.242) 5.517 8.716 ( -2.774 -4.805 -0.457) 5.567 8.809 ( -1.953 -3.383 -0.264) 3.916 8.825 ( -1.939 -3.358 0.258) 3.886 10.023 ( 7.428 12.866 0.893) 14.883 10.055 ( 6.617 11.461 -1.024) 13.273 14.525 ( -2.780 -4.815 -0.047) 5.560 14.528 ( -2.995 -5.187 0.105) 5.990 14.895 ( 3.591 6.220 1.201) 7.282 15.098 ( 3.898 6.752 -0.798) 7.837 15.333 ( 5.556 9.624 2.487) 11.387 15.393 ( 5.294 9.170 0.370) 10.595 15.433 ( 6.476 11.216 -0.079) 12.952 15.514 ( 4.337 7.511 -4.443) 9.745 15.798 ( -0.101 -0.176 -0.010) 0.203 15.810 ( 0.057 0.098 0.067) 0.132 16.577 ( -3.976 -6.886 14.170) 16.249 16.661 ( -8.819 -15.275 -15.073) 23.201 17.236 ( -4.534 -7.852 -0.806) 9.103 17.244 ( -4.235 -7.335 0.708) 8.499 17.626 ( 5.348 9.263 10.301) 14.850 17.946 ( 0.139 0.241 -9.495) 9.499 18.461 ( -1.751 -3.033 -1.314) 3.740 18.608 ( -1.569 -2.718 0.883) 3.260 18.648 ( -0.110 -0.191 1.270) 1.289 18.746 ( 1.133 1.963 -0.038) 2.267 18.892 ( 1.627 2.818 -5.838) 6.684 19.042 ( -0.883 -1.530 5.435) 5.715 19.181 ( 0.470 0.814 1.358) 1.652 19.184 ( 0.277 0.479 -1.220) 1.340 ======================= Grid point 159 (29/42) ======================= q-point: ( 0.27 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 3.912 9.175 0.916) 10.016 1.016 ( 7.080 8.180 -1.345) 10.902 1.311 ( -0.277 0.437 1.856) 1.927 1.364 ( -0.068 0.854 -2.201) 2.362 1.459 ( -0.144 -2.041 1.350) 2.451 1.572 ( 0.079 -1.777 -2.455) 3.032 1.595 ( -0.980 -1.558 0.718) 1.976 1.628 ( 0.389 0.637 -0.342) 0.821 1.744 ( 3.060 4.090 3.695) 6.305 1.912 ( 1.532 2.410 -2.402) 3.732 2.074 ( -0.608 2.839 0.341) 2.923 2.080 ( 0.001 2.268 -0.056) 2.269 2.454 ( -10.240 14.801 -1.638) 18.072 2.481 ( -10.263 16.217 1.575) 19.257 2.731 ( 15.759 7.132 -0.534) 17.306 2.760 ( 15.858 7.216 0.562) 17.432 3.766 ( -10.464 -8.450 0.417) 13.457 3.785 ( -9.903 -8.535 -0.442) 13.080 4.796 ( 24.689 20.955 -0.383) 32.386 4.823 ( 24.515 22.163 0.617) 33.054 5.486 ( 0.223 -2.746 -0.060) 2.755 5.505 ( 1.104 -3.093 -0.621) 3.342 5.926 ( 3.983 5.697 -0.190) 6.954 5.940 ( 3.476 5.363 0.652) 6.424 6.865 ( -6.162 -9.783 0.153) 11.563 6.910 ( -7.720 -10.612 0.307) 13.126 7.017 ( -13.610 -24.268 0.335) 27.826 7.059 ( -13.411 -24.523 -0.462) 27.955 7.542 ( 5.026 11.504 1.002) 12.594 7.563 ( 3.834 9.318 -1.041) 10.130 8.391 ( -23.392 6.110 0.076) 24.177 8.414 ( -23.676 6.519 -0.185) 24.558 8.913 ( 16.523 -17.545 -0.005) 24.101 8.916 ( 17.132 -18.162 -0.010) 24.967 10.226 ( 2.853 10.833 0.116) 11.203 10.240 ( 2.450 10.326 -0.152) 10.614 14.441 ( -0.095 -6.863 0.150) 6.866 14.443 ( -0.018 -6.861 -0.187) 6.863 15.037 ( 6.141 5.537 2.045) 8.518 15.222 ( 3.749 5.248 -1.175) 6.556 15.471 ( -2.124 4.356 -1.147) 4.980 15.492 ( 1.986 5.680 3.477) 6.950 15.575 ( -1.463 11.539 -1.464) 11.723 15.674 ( 0.013 11.110 -1.990) 11.287 15.829 ( 2.719 -0.355 -1.090) 2.951 15.856 ( 4.209 -0.123 0.655) 4.262 16.404 ( -2.674 -8.776 -7.418) 11.798 16.436 ( -3.344 -4.954 8.153) 10.110 17.060 ( -5.720 -9.753 -1.002) 11.351 17.078 ( -5.711 -8.898 0.887) 10.610 17.843 ( 6.632 10.536 3.954) 13.062 17.986 ( 1.096 4.411 -3.907) 5.994 18.398 ( -1.958 -3.317 -0.614) 3.901 18.539 ( -2.423 -2.947 -0.264) 3.825 18.670 ( 1.981 -0.156 0.260) 2.004 18.780 ( 0.790 1.126 -0.779) 1.581 18.940 ( 1.014 2.117 -4.065) 4.694 19.005 ( -2.253 0.072 5.091) 5.568 19.184 ( 0.630 -1.929 -1.487) 2.516 19.188 ( 0.666 -1.422 1.666) 2.290 ======================= Grid point 160 (30/42) ======================= q-point: ( 0.36 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 0.218 3.746 0.346) 3.769 1.183 ( 3.277 6.444 -1.413) 7.366 1.310 ( -0.158 0.389 1.924) 1.969 1.337 ( -2.195 -1.347 -1.053) 2.783 1.450 ( 0.923 -1.246 1.272) 2.006 1.530 ( -0.448 -3.237 -0.322) 3.284 1.581 ( 1.451 -3.061 -1.646) 3.766 1.631 ( -0.387 0.601 0.572) 0.915 1.862 ( 3.672 4.513 0.638) 5.853 1.957 ( 0.563 1.494 -0.301) 1.625 2.059 ( -1.914 -0.015 -0.782) 2.067 2.081 ( -0.662 0.139 0.706) 0.978 2.438 ( -12.513 21.330 -0.496) 24.734 2.461 ( -12.689 20.604 0.386) 24.201 3.087 ( 15.345 8.316 0.152) 17.454 3.114 ( 14.883 9.311 -0.159) 17.556 3.472 ( -14.785 -6.588 0.586) 16.197 3.499 ( -14.332 -5.758 -0.469) 15.452 5.379 ( 22.796 9.783 -0.044) 24.807 5.397 ( 19.863 8.988 0.461) 21.807 5.475 ( 2.462 -3.356 0.079) 4.163 5.503 ( 3.243 -3.488 -0.929) 4.852 5.954 ( -4.731 -3.791 0.737) 6.108 5.962 ( -4.088 -2.927 -0.405) 5.044 6.631 ( -5.651 -13.333 1.348) 14.544 6.649 ( -4.305 -11.883 -0.562) 12.651 6.707 ( -2.507 -8.064 0.070) 8.445 6.733 ( -3.269 -9.667 -0.359) 10.211 7.764 ( 4.707 16.298 -0.294) 16.967 7.774 ( 4.882 17.287 0.164) 17.964 8.063 ( -20.264 4.089 0.037) 20.673 8.088 ( -20.203 4.127 -0.121) 20.621 8.990 ( 13.888 -19.979 0.081) 24.332 8.995 ( 14.295 -20.566 -0.073) 25.047 10.331 ( -1.817 8.595 -0.263) 8.789 10.336 ( -2.009 8.419 0.219) 8.658 14.394 ( 2.702 -7.130 -0.024) 7.625 14.395 ( 2.675 -7.200 -0.010) 7.681 15.197 ( 6.468 2.898 2.117) 7.397 15.325 ( 3.139 3.807 -0.400) 4.950 15.430 ( -7.056 2.093 0.666) 7.390 15.476 ( -2.762 0.126 -0.452) 2.802 15.686 ( -0.124 10.314 -1.775) 10.466 15.748 ( -0.655 8.139 -0.217) 8.168 15.786 ( -5.965 1.880 -1.789) 6.505 15.880 ( -3.612 1.613 1.447) 4.212 16.429 ( 3.857 0.024 1.238) 4.051 16.430 ( 5.390 0.747 -0.834) 5.505 16.879 ( -2.238 -9.983 -1.582) 10.353 16.901 ( -2.927 -9.035 1.573) 9.626 18.015 ( 1.791 7.841 0.690) 8.072 18.043 ( -0.805 5.428 -0.686) 5.530 18.335 ( -0.761 -3.687 0.761) 3.840 18.482 ( 0.197 -4.015 -1.370) 4.247 18.701 ( 0.960 0.763 -0.337) 1.272 18.790 ( -0.099 0.016 -0.708) 0.715 18.966 ( -0.305 2.073 -0.999) 2.321 18.978 ( -1.669 1.416 2.359) 3.218 19.174 ( 1.529 -3.461 -1.982) 4.271 19.182 ( 1.216 -2.711 2.212) 3.704 ======================= Grid point 166 (31/42) ======================= q-point: (-0.09 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( -4.163 7.210 4.860) 9.640 0.466 ( -0.438 0.759 -3.160) 3.280 0.717 ( -9.872 17.100 1.869) 19.833 1.024 ( -9.084 15.735 -3.099) 18.431 1.332 ( -10.317 17.870 -2.304) 20.762 1.349 ( -8.962 15.523 1.002) 17.952 1.431 ( -1.449 2.510 3.798) 4.778 1.598 ( -0.802 1.389 -0.095) 1.606 1.620 ( -1.502 2.601 -1.669) 3.436 1.648 ( -1.238 2.144 -0.061) 2.477 2.134 ( 4.380 -7.586 -1.760) 8.934 2.134 ( 3.288 -5.695 1.234) 6.691 2.167 ( 0.984 -1.705 1.995) 2.802 2.258 ( 0.026 -0.045 -1.527) 1.527 2.608 ( -0.117 0.202 7.549) 7.553 2.839 ( -7.592 13.149 -4.958) 15.973 2.975 ( -2.573 4.456 1.598) 5.387 3.057 ( -9.695 16.793 -0.697) 19.403 4.240 ( 2.206 -3.821 0.245) 4.419 4.246 ( 2.145 -3.716 -0.086) 4.291 5.528 ( -0.108 0.187 0.437) 0.487 5.549 ( -0.786 1.362 -0.743) 1.739 5.575 ( -2.193 3.798 0.699) 4.441 5.581 ( -1.764 3.055 0.331) 3.543 7.265 ( 1.399 -2.423 1.346) 3.105 7.349 ( 0.425 -0.736 -3.232) 3.342 7.513 ( 4.253 -7.367 2.047) 8.749 7.552 ( 3.930 -6.807 -0.061) 7.860 8.264 ( 7.555 -13.086 0.593) 15.122 8.270 ( 7.596 -13.156 -0.620) 15.204 8.776 ( -0.694 1.202 1.961) 2.402 8.840 ( 1.219 -2.111 -2.989) 3.857 8.901 ( 1.250 -2.165 -0.254) 2.513 8.924 ( 1.181 -2.045 0.149) 2.366 9.391 ( -10.960 18.983 3.295) 22.167 9.506 ( -10.052 17.411 -7.909) 21.605 14.667 ( 0.950 -1.645 1.283) 2.293 14.668 ( 0.532 -0.921 -1.262) 1.651 14.737 ( -1.510 2.616 -1.493) 3.370 14.810 ( -2.610 4.521 1.797) 5.521 14.940 ( -5.407 9.366 0.136) 10.815 14.965 ( -5.600 9.699 -0.112) 11.200 15.064 ( -6.772 11.730 5.417) 14.588 15.172 ( -5.588 9.678 -12.783) 16.979 15.852 ( 1.101 -1.907 0.015) 2.202 15.854 ( 1.167 -2.021 0.104) 2.335 16.473 ( -13.952 24.165 1.739) 27.958 16.479 ( -5.740 9.941 -2.363) 11.720 17.447 ( 1.933 -3.348 0.154) 3.870 17.455 ( 1.718 -2.976 -0.149) 3.439 18.081 ( 10.121 -17.530 -1.622) 20.307 18.133 ( 13.431 -23.263 2.435) 26.972 18.581 ( 1.403 -2.430 -1.439) 3.154 18.663 ( 0.071 -0.123 0.851) 0.862 18.670 ( -1.245 2.156 0.644) 2.572 18.676 ( -0.662 1.147 0.493) 1.413 18.945 ( 4.671 -8.091 -4.766) 10.488 19.083 ( -0.669 1.158 2.239) 2.608 19.116 ( -1.154 1.998 1.346) 2.671 19.119 ( -1.583 2.742 -0.306) 3.181 ======================= Grid point 170 (32/42) ======================= q-point: ( 0.27 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 1.864 3.229 -1.222) 3.924 1.178 ( 4.394 7.610 0.686) 8.814 1.317 ( 0.167 0.290 1.971) 1.999 1.357 ( -0.790 -1.369 -1.735) 2.347 1.430 ( -0.326 -0.565 0.755) 0.998 1.513 ( -1.879 -3.255 -1.147) 3.929 1.553 ( -1.510 -2.615 0.645) 3.087 1.638 ( 0.196 0.340 -0.338) 0.518 1.852 ( 3.456 5.986 0.501) 6.930 1.958 ( 1.237 2.143 -0.050) 2.475 2.078 ( -0.942 -1.631 -1.335) 2.309 2.088 ( -0.509 -0.881 1.210) 1.581 2.737 ( 6.328 10.961 0.439) 12.664 2.745 ( 5.182 8.976 -0.550) 10.379 2.926 ( 7.061 12.230 -0.977) 14.156 2.976 ( 7.952 13.773 0.956) 15.932 3.580 ( -5.909 -10.235 1.036) 11.864 3.605 ( -5.561 -9.632 -0.996) 11.166 5.206 ( 12.136 21.021 0.282) 24.274 5.243 ( 11.896 20.605 0.059) 23.792 5.438 ( -1.117 -1.935 0.024) 2.234 5.453 ( -0.991 -1.717 -0.772) 2.128 5.975 ( -2.518 -4.362 0.903) 5.117 5.980 ( -1.618 -2.803 -0.534) 3.281 6.612 ( -8.017 -13.885 0.238) 16.035 6.633 ( -8.759 -15.171 0.150) 17.518 6.690 ( -4.777 -8.274 -0.142) 9.555 6.714 ( -5.337 -9.244 0.254) 10.677 7.799 ( 8.424 14.591 -0.554) 16.858 7.812 ( 9.090 15.745 0.400) 18.185 8.429 ( -4.250 -7.362 -0.347) 8.508 8.471 ( -4.257 -7.373 0.276) 8.518 8.588 ( -4.795 -8.306 -0.239) 9.594 8.608 ( -4.761 -8.247 0.224) 9.525 10.390 ( 3.294 5.705 -0.144) 6.590 10.396 ( 3.130 5.421 0.093) 6.260 14.335 ( -2.203 -3.816 0.145) 4.408 14.336 ( -2.230 -3.862 -0.185) 4.463 15.153 ( 3.664 6.346 2.558) 7.762 15.302 ( 1.770 3.066 -0.770) 3.624 15.494 ( -3.190 -5.525 1.997) 6.685 15.507 ( 0.114 0.197 -2.162) 2.174 15.747 ( 3.786 6.558 -1.783) 7.779 15.856 ( 2.018 3.495 -0.886) 4.132 15.858 ( 1.578 2.733 0.011) 3.156 15.884 ( 2.058 3.565 0.225) 4.122 16.371 ( 3.054 5.289 -2.363) 6.549 16.390 ( 1.125 1.948 3.128) 3.853 16.848 ( -6.586 -11.408 -1.012) 13.212 16.880 ( -6.299 -10.911 1.027) 12.641 18.043 ( 5.466 9.468 0.942) 10.973 18.079 ( 2.705 4.686 -0.599) 5.444 18.328 ( -2.222 -3.849 -0.335) 4.457 18.448 ( -3.171 -5.492 -0.203) 6.345 18.698 ( 1.335 2.312 -0.528) 2.722 18.790 ( -0.162 -0.281 -0.772) 0.837 18.984 ( 1.276 2.210 -2.375) 3.486 19.007 ( 0.241 0.417 3.713) 3.744 19.138 ( -1.432 -2.481 -1.158) 3.090 19.150 ( -1.290 -2.235 1.290) 2.885 ======================= Grid point 171 (33/42) ======================= q-point: ( 0.36 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( -0.871 1.509 -0.320) 1.772 1.288 ( -1.650 2.859 -2.033) 3.877 1.305 ( -0.065 0.112 0.158) 0.205 1.327 ( -0.122 0.211 1.778) 1.795 1.435 ( 0.048 -0.083 0.236) 0.254 1.471 ( 1.334 -2.310 0.136) 2.671 1.518 ( 1.469 -2.544 0.302) 2.953 1.642 ( -0.198 0.343 -0.245) 0.465 1.934 ( -1.428 2.474 -0.815) 2.971 1.975 ( -0.142 0.246 -0.087) 0.297 2.053 ( 0.050 -0.087 -0.333) 0.347 2.069 ( 0.517 -0.896 1.203) 1.586 2.837 ( -9.151 15.849 -0.525) 18.309 2.838 ( -9.970 17.269 0.236) 19.942 3.107 ( 4.025 -6.971 -0.765) 8.086 3.159 ( 3.775 -6.538 0.884) 7.601 3.436 ( -1.764 3.054 0.269) 3.537 3.465 ( -0.815 1.412 -0.248) 1.649 5.415 ( 0.774 -1.340 -0.088) 1.550 5.425 ( 1.243 -2.153 -0.169) 2.491 5.537 ( -3.096 5.363 0.684) 6.230 5.556 ( -3.599 6.233 -0.629) 7.225 5.812 ( 5.082 -8.803 0.226) 10.167 5.820 ( 4.526 -7.838 -0.244) 9.054 6.508 ( 0.107 -0.185 1.120) 1.140 6.526 ( 0.652 -1.130 -0.835) 1.549 6.586 ( 2.504 -4.337 0.820) 5.075 6.595 ( 2.805 -4.859 -0.417) 5.626 8.103 ( -4.796 8.307 -0.368) 9.599 8.126 ( -4.861 8.420 0.062) 9.723 8.149 ( -7.725 13.379 -0.499) 15.457 8.165 ( -7.804 13.516 0.516) 15.616 8.576 ( 12.372 -21.430 0.159) 24.745 8.580 ( 12.242 -21.203 -0.114) 24.483 10.447 ( -1.761 3.050 -0.182) 3.527 10.449 ( -1.684 2.917 0.117) 3.370 14.297 ( 1.494 -2.598 -0.100) 2.998 14.297 ( 1.513 -2.611 0.068) 3.018 15.247 ( -1.365 2.364 2.612) 3.778 15.358 ( 0.668 -1.157 0.655) 1.488 15.371 ( 1.398 -2.422 0.538) 2.847 15.505 ( -0.506 0.876 -2.924) 3.094 15.831 ( -2.513 4.353 -1.243) 5.177 15.880 ( -2.000 3.465 -0.637) 4.051 15.883 ( -2.511 4.350 -0.100) 5.024 15.903 ( -0.424 0.735 0.725) 1.116 16.472 ( -2.574 4.459 -0.572) 5.180 16.492 ( -2.885 4.998 0.718) 5.815 16.682 ( 5.159 -8.935 -1.589) 10.439 16.719 ( 4.861 -8.420 1.677) 9.866 18.134 ( -2.626 4.549 0.903) 5.330 18.176 ( -3.725 6.452 -0.690) 7.481 18.262 ( 1.797 -3.113 0.675) 3.657 18.374 ( 3.497 -6.057 -0.991) 7.064 18.732 ( -1.054 1.825 -0.563) 2.181 18.777 ( 0.675 -1.170 -0.429) 1.417 19.014 ( -1.245 2.156 0.303) 2.507 19.015 ( -1.311 2.270 0.725) 2.720 19.106 ( 1.680 -2.910 -1.050) 3.521 19.121 ( 1.663 -2.881 1.235) 3.548 ======================= Grid point 177 (34/42) ======================= q-point: (-0.18 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( -4.998 8.090 1.080) 9.571 0.597 ( -9.129 10.844 -1.033) 14.213 1.041 ( -9.027 12.132 1.716) 15.219 1.282 ( -3.579 12.631 -4.039) 13.736 1.412 ( -3.011 -1.330 3.873) 5.082 1.541 ( -2.654 2.126 -1.195) 3.604 1.571 ( 0.313 2.865 0.217) 2.890 1.623 ( -2.822 0.259 -1.042) 3.020 1.696 ( -0.874 4.213 3.106) 5.307 1.737 ( -5.001 6.451 -1.957) 8.394 1.994 ( 3.712 -4.220 -0.933) 5.697 2.057 ( 2.464 1.259 -1.465) 3.131 2.164 ( 0.850 2.939 2.896) 4.213 2.276 ( -0.055 4.414 -1.571) 4.685 2.566 ( -0.964 -3.991 5.094) 6.542 2.726 ( 4.989 -6.172 -2.977) 8.477 3.582 ( -28.428 28.629 0.241) 40.346 3.606 ( -25.848 26.090 -0.991) 36.739 4.129 ( 5.778 -5.367 0.394) 7.896 4.137 ( 5.384 -5.652 -0.190) 7.808 5.530 ( -0.569 -0.704 0.337) 0.966 5.556 ( -0.081 -1.035 -0.667) 1.234 5.671 ( -4.259 4.846 0.070) 6.452 5.678 ( -4.365 5.447 0.460) 6.995 7.212 ( 2.053 -4.322 -0.104) 4.786 7.325 ( 6.485 -5.849 0.496) 8.747 7.358 ( 0.691 -1.080 -1.772) 2.187 7.413 ( 5.188 -3.197 1.605) 6.302 7.958 ( 8.876 -21.479 0.401) 23.244 7.962 ( 8.644 -21.634 -0.436) 23.301 8.558 ( 23.303 9.390 0.357) 25.127 8.574 ( 24.187 9.366 -0.680) 25.946 9.052 ( -18.891 -12.702 0.448) 22.769 9.076 ( -18.116 -13.138 -0.554) 22.385 9.730 ( -7.360 17.429 2.257) 19.053 9.793 ( -5.727 14.699 -3.281) 16.113 14.624 ( -0.320 -4.950 0.343) 4.972 14.634 ( -0.848 -5.849 0.065) 5.911 14.841 ( -5.035 5.471 -3.337) 8.150 14.903 ( -1.838 7.451 3.138) 8.291 15.151 ( -6.264 11.148 -0.033) 12.788 15.176 ( -5.390 11.895 -0.184) 13.060 15.257 ( -4.659 8.255 4.761) 10.608 15.350 ( -5.800 6.590 -9.070) 12.623 15.820 ( 0.003 -1.485 0.242) 1.505 15.827 ( -0.727 -1.642 0.007) 1.795 16.521 ( 2.021 -6.241 10.742) 12.586 16.901 ( -8.571 12.658 -8.731) 17.605 17.354 ( 4.244 -5.264 0.161) 6.764 17.370 ( 4.135 -4.379 -0.134) 6.024 17.672 ( 12.825 -13.379 12.556) 22.386 17.868 ( 2.145 -4.728 -10.790) 11.974 18.532 ( 1.348 -2.713 -2.148) 3.713 18.614 ( 4.549 0.337 0.900) 4.650 18.711 ( -1.370 1.128 0.567) 1.863 18.721 ( -1.773 2.461 0.535) 3.080 18.844 ( -1.190 -7.364 -2.700) 7.933 19.082 ( 3.117 3.102 0.914) 4.491 19.150 ( -1.188 1.365 0.636) 1.918 19.186 ( -3.047 1.641 -0.719) 3.535 ======================= Grid point 189 (35/42) ======================= q-point: (-0.27 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( -8.331 9.461 2.944) 12.946 0.872 ( -9.411 10.291 -3.403) 14.355 1.229 ( -2.913 5.820 1.772) 6.745 1.366 ( 0.142 2.211 -3.249) 3.933 1.489 ( -3.305 2.277 3.414) 5.269 1.551 ( 0.111 -1.708 -2.083) 2.696 1.566 ( 1.692 1.190 0.990) 2.293 1.662 ( -1.875 -0.806 -0.927) 2.241 1.732 ( -0.594 3.816 5.081) 6.382 1.825 ( -1.008 1.883 -4.884) 5.330 1.953 ( 1.564 4.082 1.321) 4.567 2.048 ( 4.098 6.104 -3.307) 8.062 2.163 ( 4.321 4.304 4.503) 7.581 2.309 ( 5.251 6.591 -1.923) 8.643 2.638 ( -9.014 2.225 0.725) 9.313 2.683 ( -5.568 1.458 -0.330) 5.766 3.923 ( 10.551 -7.341 -0.083) 12.853 3.931 ( 10.273 -6.768 -0.014) 12.302 4.361 ( -32.380 22.431 0.362) 39.393 4.387 ( -33.635 23.623 -0.372) 41.104 5.537 ( -1.551 -1.587 0.362) 2.249 5.549 ( -1.362 -2.357 -0.693) 2.809 5.811 ( -5.737 5.526 -0.013) 7.966 5.823 ( -5.556 6.258 0.321) 8.374 7.066 ( 6.797 -9.319 -0.802) 11.562 7.102 ( 8.691 -9.249 0.968) 12.728 7.366 ( 1.974 2.878 1.953) 4.000 7.395 ( -0.479 4.120 -1.905) 4.564 7.538 ( 12.875 -24.431 0.130) 27.616 7.556 ( 11.524 -22.590 -0.114) 25.359 8.248 ( 22.392 8.249 0.290) 23.864 8.266 ( 21.851 7.944 -0.466) 23.255 9.230 ( -17.074 -13.825 0.155) 21.970 9.239 ( -16.327 -13.928 -0.171) 21.461 9.976 ( -2.946 14.846 0.900) 15.162 9.997 ( -2.182 13.437 -1.071) 13.655 14.585 ( -2.364 -7.577 0.252) 7.941 14.594 ( -2.465 -7.918 -0.094) 8.293 14.997 ( -6.161 6.303 -3.509) 9.487 15.020 ( -2.719 8.223 3.554) 9.361 15.317 ( 1.687 9.490 -0.319) 9.644 15.329 ( -1.156 10.485 0.098) 10.549 15.414 ( -4.700 7.935 3.680) 9.930 15.488 ( -3.343 5.324 -6.544) 9.074 15.829 ( -1.543 -1.290 1.511) 2.515 15.867 ( -4.561 -0.134 -0.552) 4.597 16.383 ( 1.885 -8.553 9.075) 12.612 16.802 ( 14.727 -9.627 -9.830) 20.154 17.209 ( 5.838 -6.656 0.161) 8.855 17.240 ( 5.346 -5.656 -0.685) 7.813 17.655 ( -7.819 8.665 12.160) 16.855 17.868 ( -2.118 1.948 -8.161) 8.653 18.485 ( 0.901 -2.833 -2.667) 3.993 18.537 ( 4.279 -0.226 0.493) 4.314 18.738 ( -0.751 0.554 1.225) 1.540 18.757 ( -0.513 -0.544 -2.500) 2.609 18.833 ( -3.409 -2.268 2.720) 4.916 19.047 ( 4.047 2.407 -0.268) 4.716 19.176 ( -1.287 -0.362 1.049) 1.700 19.243 ( -2.297 0.417 -1.390) 2.717 ======================= Grid point 190 (36/42) ======================= q-point: (-0.18 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( -6.404 11.091 1.720) 12.922 0.839 ( -7.296 12.637 -2.222) 14.760 1.241 ( -3.862 6.688 1.535) 7.874 1.366 ( 0.003 -0.006 -2.056) 2.056 1.485 ( -2.416 4.184 2.450) 5.417 1.540 ( 0.897 -1.554 -2.540) 3.110 1.609 ( -0.329 0.569 -0.335) 0.738 1.617 ( -0.080 0.139 0.682) 0.700 1.749 ( -1.349 2.336 5.279) 5.929 1.824 ( -0.609 1.055 -5.268) 5.407 1.992 ( -2.518 4.361 1.613) 5.288 2.088 ( -0.660 1.143 -1.160) 1.758 2.323 ( -6.647 11.513 1.361) 13.364 2.432 ( -6.339 10.979 -1.298) 12.744 2.516 ( -0.263 0.455 1.614) 1.697 2.619 ( 2.086 -3.613 -0.879) 4.264 3.986 ( 4.920 -8.521 0.108) 9.840 3.987 ( 4.333 -7.506 -0.341) 8.674 4.175 ( -17.154 29.711 -0.026) 34.307 4.195 ( -18.251 31.613 0.105) 36.503 5.511 ( 0.659 -1.142 -0.160) 1.328 5.522 ( 1.153 -1.998 -0.143) 2.311 5.789 ( -4.003 6.934 -0.072) 8.007 5.806 ( -4.246 7.355 0.404) 8.502 7.076 ( 5.320 -9.215 -1.133) 10.700 7.129 ( 6.541 -11.330 1.395) 13.157 7.413 ( -1.826 3.164 1.949) 4.140 7.422 ( -2.757 4.775 -2.184) 5.930 7.516 ( 13.458 -23.309 -0.896) 26.930 7.518 ( 13.539 -23.449 1.091) 27.099 8.691 ( 3.062 -5.304 -1.069) 6.217 8.698 ( 2.478 -4.292 0.911) 5.039 8.809 ( 1.901 -3.293 -0.262) 3.812 8.827 ( 1.991 -3.448 0.133) 3.984 10.029 ( -7.460 12.921 1.008) 14.954 10.050 ( -6.524 11.300 -1.208) 13.104 14.522 ( 2.927 -5.069 0.093) 5.854 14.527 ( 2.824 -4.892 0.166) 5.651 14.966 ( -4.153 7.193 -4.254) 9.331 15.029 ( -3.389 5.870 4.578) 8.179 15.392 ( -3.067 5.312 2.034) 6.463 15.392 ( -6.919 11.984 -0.504) 13.848 15.432 ( -7.416 12.846 1.081) 14.872 15.491 ( -3.957 6.854 -6.385) 10.168 15.798 ( 0.112 -0.195 0.043) 0.229 15.806 ( -0.061 0.106 0.298) 0.322 16.353 ( 5.177 -8.967 9.750) 14.222 16.885 ( 8.034 -13.915 -11.038) 19.494 17.225 ( 4.419 -7.655 -0.071) 8.839 17.257 ( 4.149 -7.187 -0.264) 8.303 17.633 ( -5.431 9.406 14.825) 18.378 17.860 ( -1.654 2.865 -9.160) 9.739 18.478 ( 1.612 -2.791 -2.621) 4.154 18.588 ( 1.830 -3.169 2.439) 4.398 18.734 ( -0.634 1.098 1.333) 1.840 18.734 ( 1.270 -2.200 -5.555) 6.109 18.791 ( -1.761 3.051 2.895) 4.560 19.107 ( 0.286 -0.496 0.031) 0.574 19.168 ( -0.086 0.149 0.419) 0.453 19.209 ( -0.617 1.069 -0.757) 1.449 ======================= Grid point 201 (37/42) ======================= q-point: (-0.36 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( -6.274 7.019 2.653) 9.781 1.068 ( -3.582 5.371 -3.286) 7.244 1.285 ( -0.329 1.714 1.886) 2.570 1.371 ( 0.140 0.191 -2.841) 2.851 1.515 ( 1.085 -1.905 2.717) 3.491 1.524 ( -0.624 -2.318 -0.741) 2.512 1.565 ( -0.177 1.637 0.749) 1.809 1.673 ( -1.028 -1.385 -1.212) 2.109 1.825 ( -3.688 6.646 4.100) 8.636 1.872 ( -2.988 1.496 -4.037) 5.241 1.977 ( 3.877 9.589 0.648) 10.363 2.027 ( 7.388 10.269 -2.439) 12.884 2.105 ( 5.485 1.748 2.638) 6.333 2.213 ( 10.741 3.987 -0.866) 11.489 2.893 ( -13.854 9.039 1.137) 16.581 2.928 ( -14.125 9.111 -0.939) 16.835 3.619 ( 15.472 -8.471 0.469) 17.645 3.643 ( 14.982 -7.637 -0.463) 16.823 5.118 ( -32.587 16.363 0.423) 36.467 5.154 ( -32.095 16.313 -0.378) 36.005 5.549 ( -2.145 -2.452 0.766) 3.347 5.557 ( -2.591 -3.158 -1.033) 4.214 5.942 ( -2.821 2.933 0.176) 4.073 5.956 ( -2.384 3.524 0.053) 4.255 6.842 ( 7.722 -8.976 0.870) 11.873 6.876 ( 6.891 -8.326 -0.431) 10.817 7.025 ( 14.722 -22.298 0.410) 26.723 7.049 ( 13.974 -21.136 -0.711) 25.348 7.485 ( -1.546 10.192 1.084) 10.366 7.515 ( -1.558 10.078 -1.045) 10.251 7.976 ( 16.765 4.684 0.388) 17.411 7.995 ( 16.851 4.350 -0.486) 17.410 9.348 ( -13.451 -15.344 0.447) 20.410 9.352 ( -13.961 -15.591 -0.427) 20.932 10.118 ( 1.607 12.074 0.111) 12.181 10.131 ( 1.444 12.286 -0.131) 12.371 14.558 ( -4.158 -9.113 0.146) 10.018 14.565 ( -4.060 -9.157 -0.135) 10.018 15.143 ( -1.137 9.179 1.574) 9.382 15.156 ( -2.392 9.271 -1.548) 9.699 15.343 ( 1.316 3.426 -0.745) 3.745 15.407 ( 0.146 5.340 2.344) 5.834 15.539 ( -1.633 5.161 0.145) 5.415 15.588 ( -2.288 7.641 -3.242) 8.610 15.776 ( 4.836 -4.116 2.349) 6.771 15.899 ( 3.233 -0.993 -0.835) 3.484 16.387 ( -7.061 -0.482 2.561) 7.526 16.528 ( 5.127 -4.633 -2.393) 7.313 17.031 ( 6.037 -7.752 0.556) 9.841 17.085 ( 5.127 -6.261 -1.076) 8.163 17.870 ( -5.620 7.640 3.539) 10.123 17.936 ( -1.686 3.708 -2.908) 5.005 18.448 ( 0.448 -2.373 -1.561) 2.876 18.471 ( 2.364 -1.396 -0.070) 2.746 18.740 ( -0.208 -1.687 -1.177) 2.068 18.753 ( -0.098 0.100 0.830) 0.842 18.891 ( -2.967 1.445 2.234) 3.985 18.999 ( 3.479 1.108 -0.474) 3.682 19.187 ( -1.211 -1.754 1.359) 2.528 19.270 ( -1.236 -0.840 -1.626) 2.208 ======================= Grid point 202 (38/42) ======================= q-point: (-0.27 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( -5.719 9.334 1.358) 11.030 1.055 ( -5.392 7.879 -1.992) 9.753 1.304 ( 0.147 1.761 1.853) 2.560 1.368 ( -0.195 -0.401 -2.059) 2.107 1.496 ( 0.859 -1.841 0.312) 2.055 1.509 ( 0.383 -2.264 0.562) 2.364 1.597 ( 1.499 0.750 -0.055) 1.677 1.632 ( -1.492 -1.431 -0.200) 2.077 1.825 ( -3.218 5.570 4.559) 7.885 1.845 ( -1.626 1.362 -4.269) 4.767 2.074 ( -0.306 4.690 0.136) 4.702 2.087 ( 1.017 -0.780 -0.231) 1.303 2.426 ( 10.359 18.928 0.428) 21.582 2.504 ( 10.112 12.646 -0.240) 16.193 2.723 ( -16.706 6.813 -0.005) 18.042 2.770 ( -14.832 7.844 -0.078) 16.778 3.765 ( 10.558 -8.788 0.435) 13.744 3.785 ( 9.775 -8.218 -0.442) 12.778 4.794 ( -24.506 21.776 -0.228) 32.785 4.828 ( -24.593 21.310 0.280) 32.542 5.491 ( -0.563 -3.116 0.199) 3.173 5.492 ( -0.814 -2.722 -0.450) 2.876 5.924 ( -3.759 5.335 0.088) 6.527 5.947 ( -3.711 5.745 0.132) 6.841 6.875 ( 6.866 -9.887 -0.502) 12.048 6.903 ( 6.967 -10.575 0.836) 12.692 7.032 ( 14.144 -24.417 -0.335) 28.220 7.045 ( 12.987 -24.250 0.132) 27.509 7.537 ( -4.397 10.295 0.959) 11.236 7.566 ( -4.506 10.490 -0.891) 11.451 8.395 ( 23.570 6.236 -0.126) 24.382 8.410 ( 23.499 6.360 -0.018) 24.344 8.912 ( -17.102 -17.849 0.048) 24.719 8.918 ( -16.528 -17.835 -0.071) 24.316 10.230 ( -2.339 10.598 -0.016) 10.853 10.236 ( -2.935 10.515 -0.010) 10.917 14.438 ( 0.035 -6.807 0.147) 6.809 14.445 ( -0.013 -6.815 -0.077) 6.815 15.117 ( -5.785 6.002 -4.117) 9.297 15.148 ( -4.462 5.168 4.668) 8.271 15.448 ( 1.418 2.997 0.717) 3.392 15.530 ( 3.378 5.852 1.585) 6.940 15.607 ( -1.308 9.075 -4.101) 10.044 15.636 ( -1.680 12.415 -0.191) 12.530 15.805 ( 0.712 0.266 0.727) 1.052 15.863 ( -5.548 -0.018 0.004) 5.548 16.265 ( -4.002 -2.275 3.686) 5.897 16.580 ( 8.773 -10.913 -3.155) 14.353 17.050 ( 6.120 -9.489 -0.149) 11.293 17.095 ( 5.175 -9.009 -0.371) 10.396 17.859 ( -6.458 10.830 5.551) 13.777 17.945 ( -2.778 5.509 -4.300) 7.521 18.424 ( 1.034 -3.421 -2.760) 4.516 18.506 ( 3.492 -3.346 2.370) 5.385 18.713 ( -0.617 -1.452 -3.379) 3.729 18.752 ( -0.445 0.614 1.702) 1.863 18.865 ( -2.755 3.464 2.210) 4.947 19.072 ( 3.308 0.292 -0.541) 3.364 19.158 ( 0.180 -1.437 0.555) 1.551 19.225 ( -1.671 -2.091 -0.938) 2.837 ======================= Grid point 211 (39/42) ======================= q-point: (-0.45 0.55 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 1.972 3.416 2.685) 4.772 1.096 ( 0.607 1.051 -2.641) 2.906 1.295 ( 0.135 0.234 1.487) 1.511 1.372 ( -0.191 -0.331 -3.117) 3.141 1.490 ( -0.064 -0.111 2.715) 2.719 1.515 ( -1.132 -1.961 -1.108) 2.521 1.577 ( -0.638 -1.106 1.734) 2.153 1.675 ( -0.679 -1.175 -1.588) 2.089 1.916 ( 1.345 2.330 1.749) 3.208 1.920 ( -0.253 -0.438 -2.338) 2.392 2.004 ( 8.201 14.204 -0.085) 16.402 2.042 ( 1.718 2.975 -0.172) 3.440 2.051 ( 8.084 14.001 -0.484) 16.175 2.074 ( 2.702 4.681 1.044) 5.505 3.235 ( -0.585 -1.013 0.372) 1.228 3.253 ( 0.771 1.335 0.950) 1.811 3.275 ( 1.572 2.723 -0.768) 3.237 3.315 ( 1.291 2.236 -0.384) 2.610 5.555 ( -1.908 -3.305 0.865) 3.913 5.559 ( -2.349 -4.068 -1.101) 4.825 5.633 ( -2.866 -4.964 -0.072) 5.733 5.638 ( -2.746 -4.756 0.003) 5.492 5.892 ( 0.582 1.008 0.775) 1.399 5.925 ( 0.676 1.170 -0.470) 1.431 6.694 ( -3.478 -6.024 2.110) 7.269 6.744 ( -3.196 -5.536 -0.543) 6.415 6.775 ( -2.696 -4.670 0.180) 5.395 6.785 ( -2.645 -4.582 -1.565) 5.517 7.591 ( 6.474 11.214 0.639) 12.965 7.613 ( 6.564 11.369 -0.644) 13.143 7.826 ( 3.427 5.935 0.618) 6.881 7.828 ( 2.936 5.086 -0.692) 5.913 9.388 ( -9.990 -17.303 0.573) 19.988 9.395 ( -10.232 -17.723 -0.541) 20.472 10.164 ( 5.654 9.794 0.112) 11.309 10.180 ( 5.801 10.048 -0.115) 11.603 14.548 ( -5.418 -9.384 0.010) 10.835 14.554 ( -5.298 -9.177 -0.037) 10.597 15.208 ( 5.827 10.093 -0.032) 11.654 15.219 ( 6.711 11.624 0.250) 13.425 15.358 ( -1.736 -3.007 -2.845) 4.489 15.440 ( -2.448 -4.240 6.314) 7.990 15.578 ( 2.196 3.804 -2.610) 5.109 15.676 ( 0.923 1.599 -0.548) 1.926 15.708 ( 1.745 3.022 -0.740) 3.567 15.781 ( 3.273 5.668 0.418) 6.559 16.490 ( -1.094 -1.894 -0.120) 2.191 16.491 ( -0.886 -1.535 0.188) 1.783 16.915 ( -2.362 -4.092 1.119) 4.856 16.996 ( -1.632 -2.827 -1.447) 3.571 17.961 ( 1.544 2.675 0.071) 3.090 17.972 ( 1.852 3.207 -0.120) 3.705 18.429 ( 0.058 0.100 3.028) 3.030 18.443 ( -1.543 -2.672 -4.001) 5.052 18.732 ( -0.761 -1.319 -1.112) 1.885 18.755 ( 0.291 0.504 1.315) 1.438 18.946 ( 0.593 1.027 0.554) 1.309 18.953 ( 0.639 1.106 0.410) 1.341 19.187 ( -1.316 -2.280 1.448) 3.005 19.275 ( -0.781 -1.353 -1.605) 2.240 ======================= Grid point 213 (40/42) ======================= q-point: (-0.36 0.55 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( -2.924 5.303 -0.706) 6.097 1.156 ( 0.626 3.906 0.251) 3.963 1.304 ( 0.518 0.610 0.954) 1.245 1.359 ( 0.083 -1.154 -1.217) 1.679 1.473 ( -0.860 -2.535 0.103) 2.678 1.484 ( -0.069 -1.448 1.949) 2.429 1.573 ( 1.026 -0.400 -0.958) 1.460 1.640 ( -1.270 -1.731 -0.031) 2.148 1.902 ( -2.265 1.894 -2.349) 3.774 1.936 ( -2.306 4.607 1.715) 5.430 2.045 ( 1.482 -1.668 0.102) 2.234 2.089 ( 1.497 0.908 0.135) 1.756 2.434 ( 12.404 22.500 -0.213) 25.693 2.464 ( 12.805 19.510 0.170) 23.338 3.081 ( -14.943 8.439 0.367) 17.165 3.121 ( -15.162 9.161 -0.411) 17.719 3.469 ( 14.614 -6.013 0.629) 15.815 3.502 ( 14.435 -6.340 -0.512) 15.775 5.378 ( -21.521 9.742 0.013) 23.623 5.402 ( -21.718 9.284 0.201) 23.620 5.479 ( -2.125 -4.009 0.304) 4.547 5.489 ( -3.056 -2.997 -0.711) 4.339 5.949 ( 4.483 -3.303 0.523) 5.593 5.971 ( 4.472 -3.470 -0.402) 5.674 6.623 ( 5.958 -13.018 1.166) 14.364 6.658 ( 3.711 -12.137 -0.381) 12.698 6.719 ( 3.038 -9.776 -0.641) 10.257 6.724 ( 2.998 -8.036 0.184) 8.579 7.755 ( -4.849 16.993 0.149) 17.672 7.781 ( -4.776 16.607 -0.213) 17.281 8.067 ( 20.202 4.084 -0.221) 20.611 8.083 ( 20.283 4.138 0.120) 20.701 8.992 ( -13.953 -20.196 0.104) 24.548 8.992 ( -14.219 -20.340 -0.094) 24.817 10.326 ( 2.087 8.582 0.071) 8.832 10.340 ( 1.743 8.415 -0.077) 8.594 14.391 ( -2.701 -7.088 0.067) 7.586 14.398 ( -2.716 -7.181 -0.106) 7.678 15.257 ( -4.474 3.155 -0.983) 5.562 15.293 ( -7.043 4.085 1.477) 8.275 15.411 ( 4.538 1.568 1.605) 5.062 15.453 ( 7.005 -1.048 0.363) 7.092 15.681 ( 2.982 9.454 -1.046) 9.968 15.762 ( 0.247 6.930 -1.605) 7.118 15.764 ( 3.626 5.661 0.084) 6.723 15.896 ( 3.160 0.967 0.370) 3.325 16.408 ( -7.918 2.563 0.691) 8.351 16.458 ( -0.834 -1.764 -0.695) 2.071 16.855 ( 3.727 -9.918 0.270) 10.598 16.934 ( 1.595 -9.044 -0.751) 9.214 18.018 ( -0.778 7.145 0.936) 7.248 18.036 ( -0.328 6.352 -0.758) 6.405 18.385 ( -1.032 -3.885 -2.949) 4.985 18.422 ( 1.396 -4.017 2.895) 5.144 18.716 ( -0.335 -0.149 -1.666) 1.706 18.760 ( -0.090 0.213 1.525) 1.542 18.944 ( -2.295 3.654 0.899) 4.408 19.013 ( 3.989 0.494 -0.322) 4.032 19.141 ( -0.808 -2.695 0.697) 2.899 19.226 ( -1.882 -3.494 -1.049) 4.105 ======================= Grid point 214 (41/42) ======================= q-point: (-0.27 0.55 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( -3.259 5.644 -1.237) 6.633 1.178 ( -2.780 4.814 0.740) 5.608 1.315 ( 0.065 -0.113 1.745) 1.750 1.357 ( 0.650 -1.126 -1.321) 1.853 1.453 ( 1.041 -1.802 -1.320) 2.465 1.469 ( 0.935 -1.620 2.043) 2.771 1.584 ( 0.824 -1.427 -1.696) 2.365 1.617 ( 0.177 -0.307 1.345) 1.391 1.891 ( -1.823 3.158 -2.361) 4.344 1.938 ( -3.085 5.344 1.849) 6.442 2.050 ( 1.410 -2.442 0.592) 2.881 2.107 ( 0.470 -0.814 -0.344) 1.001 2.733 ( -5.370 9.302 0.362) 10.747 2.748 ( -6.115 10.591 -0.439) 12.237 2.920 ( -7.753 13.429 -0.542) 15.515 2.983 ( -7.242 12.543 0.461) 14.491 3.579 ( 5.687 -9.850 1.039) 11.421 3.606 ( 5.778 -10.008 -0.962) 11.597 5.219 ( -12.306 21.315 -0.716) 24.623 5.233 ( -11.722 20.303 0.909) 23.462 5.438 ( 1.152 -1.995 0.279) 2.321 5.445 ( 0.923 -1.599 -0.649) 1.957 5.967 ( 1.967 -3.407 0.517) 3.967 5.993 ( 2.171 -3.761 -0.409) 4.362 6.619 ( 8.165 -14.142 -0.230) 16.332 6.625 ( 8.614 -14.919 0.652) 17.240 6.695 ( 4.947 -8.568 -0.420) 9.903 6.713 ( 5.219 -9.039 0.350) 10.444 7.793 ( -8.913 15.437 -0.058) 17.825 7.817 ( -8.639 14.962 -0.022) 17.277 8.434 ( 4.350 -7.534 -0.681) 8.727 8.466 ( 4.135 -7.162 0.645) 8.295 8.589 ( 4.842 -8.387 -0.308) 9.690 8.608 ( 4.744 -8.218 0.229) 9.492 10.388 ( -3.206 5.553 -0.064) 6.412 10.396 ( -3.208 5.556 0.053) 6.416 14.332 ( 2.149 -3.721 0.077) 4.298 14.338 ( 2.230 -3.862 -0.119) 4.461 15.235 ( -3.378 5.850 -3.423) 7.573 15.241 ( -2.718 4.707 4.212) 6.876 15.449 ( 1.375 -2.382 1.867) 3.325 15.508 ( 3.050 -5.283 -0.024) 6.100 15.773 ( -3.666 6.350 -3.666) 8.198 15.828 ( -2.645 4.581 1.216) 5.428 15.862 ( -1.581 2.739 -0.214) 3.169 15.886 ( -2.115 3.663 0.186) 4.234 16.330 ( -5.057 8.760 1.042) 10.168 16.443 ( 0.936 -1.620 -0.991) 2.117 16.843 ( 6.506 -11.268 -0.405) 13.018 16.896 ( 6.276 -10.871 -0.101) 12.553 18.052 ( -4.860 8.418 1.513) 9.838 18.068 ( -3.792 6.568 -1.104) 7.664 18.351 ( 2.268 -3.928 -2.392) 5.128 18.411 ( 3.389 -5.870 2.601) 7.260 18.713 ( -0.565 0.979 -1.939) 2.245 18.759 ( -0.035 0.060 1.548) 1.549 18.943 ( -2.517 4.360 1.133) 5.161 19.064 ( 0.575 -0.995 -0.718) 1.355 19.123 ( 1.211 -2.098 0.148) 2.427 19.173 ( 1.547 -2.680 -0.480) 3.132 ======================= Grid point 225 (42/42) ======================= q-point: (-0.36 0.64 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( 0.714 1.237 -2.789) 3.133 1.230 ( 1.740 3.014 2.890) 4.524 1.319 ( 0.349 0.604 -0.805) 1.065 1.332 ( -0.717 -1.243 0.703) 1.598 1.435 ( -0.468 -0.810 -0.211) 0.959 1.453 ( -0.983 -1.702 1.500) 2.472 1.567 ( -0.067 -0.116 -2.874) 2.877 1.614 ( -0.449 -0.778 2.036) 2.226 1.941 ( 1.040 1.802 -1.197) 2.400 1.988 ( -0.129 -0.223 -1.288) 1.313 2.030 ( 0.657 1.138 1.787) 2.218 2.079 ( -0.655 -1.135 0.309) 1.346 2.830 ( 9.111 15.780 0.022) 18.221 2.845 ( 10.034 17.379 -0.302) 20.069 3.105 ( -3.984 -6.900 -0.532) 7.986 3.162 ( -3.733 -6.466 0.650) 7.495 3.448 ( 1.502 2.602 -0.668) 3.078 3.452 ( 0.960 1.663 0.726) 2.052 5.415 ( -0.939 -1.626 -0.139) 1.882 5.417 ( -1.046 -1.811 0.263) 2.108 5.542 ( 3.271 5.665 0.596) 6.569 5.558 ( 3.426 5.934 -0.827) 6.901 5.814 ( -5.158 -8.934 0.186) 10.318 5.820 ( -4.437 -7.686 -0.330) 8.881 6.503 ( -0.021 -0.037 0.954) 0.954 6.531 ( -0.820 -1.420 -0.678) 1.774 6.582 ( -2.670 -4.625 0.655) 5.380 6.601 ( -2.599 -4.501 -0.361) 5.210 8.106 ( 4.744 8.217 -0.619) 9.508 8.126 ( 4.726 8.185 0.127) 9.453 8.142 ( 7.868 13.627 0.081) 15.735 8.169 ( 7.852 13.600 0.146) 15.705 8.577 ( -12.374 -21.433 0.171) 24.749 8.580 ( -12.230 -21.183 -0.135) 24.460 10.444 ( 1.872 3.243 0.025) 3.745 10.451 ( 1.571 2.720 -0.041) 3.141 14.296 ( -1.427 -2.471 -0.001) 2.853 14.299 ( -1.564 -2.708 -0.086) 3.128 15.305 ( 1.164 2.017 -0.915) 2.502 15.329 ( 0.030 0.052 3.197) 3.197 15.403 ( -0.877 -1.520 4.230) 4.579 15.414 ( -0.722 -1.251 -4.151) 4.395 15.841 ( 2.957 5.122 -1.861) 6.200 15.863 ( 2.078 3.600 0.536) 4.191 15.885 ( 2.159 3.739 -0.163) 4.321 15.922 ( 0.382 0.661 -0.424) 0.874 16.470 ( 2.418 4.188 -0.372) 4.850 16.505 ( 3.072 5.321 -0.085) 6.145 16.665 ( -4.585 -7.941 -0.058) 9.169 16.745 ( -5.373 -9.306 -0.299) 10.750 18.153 ( 3.705 6.417 1.083) 7.489 18.161 ( 3.183 5.513 -1.029) 6.448 18.298 ( -2.711 -4.695 -2.472) 5.958 18.321 ( -3.115 -5.396 2.995) 6.913 18.730 ( 0.647 1.121 -0.636) 1.443 18.756 ( -0.355 -0.615 0.921) 1.163 19.022 ( 1.245 2.156 -0.069) 2.490 19.028 ( 1.578 2.734 -0.082) 3.158 19.092 ( -1.066 -1.846 0.177) 2.138 19.144 ( -2.491 -4.315 -0.441) 5.002 =================== 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 3/21780 10.0 38.451 38.451 8.055 -0.000 -0.000 -0.000 3/21780 20.0 26.401 26.401 3.863 -0.000 -0.000 -0.000 3/21780 30.0 17.900 17.900 2.498 -0.000 -0.000 -0.000 3/21780 40.0 14.169 14.169 1.836 -0.000 -0.000 -0.000 3/21780 50.0 12.238 12.238 1.451 -0.000 -0.000 -0.000 3/21780 60.0 11.093 11.093 1.201 -0.000 -0.000 -0.000 3/21780 70.0 10.323 10.323 1.027 -0.000 -0.000 -0.000 3/21780 80.0 9.729 9.729 0.899 -0.000 -0.000 -0.000 3/21780 90.0 9.217 9.217 0.800 -0.000 -0.000 -0.000 3/21780 100.0 8.745 8.745 0.723 -0.000 -0.000 -0.000 3/21780 110.0 8.298 8.298 0.660 -0.000 -0.000 -0.000 3/21780 120.0 7.874 7.874 0.608 -0.000 -0.000 -0.000 3/21780 130.0 7.473 7.473 0.564 -0.000 -0.000 -0.000 3/21780 140.0 7.096 7.096 0.527 -0.000 -0.000 -0.000 3/21780 150.0 6.745 6.745 0.495 -0.000 -0.000 -0.000 3/21780 160.0 6.418 6.418 0.467 -0.000 -0.000 -0.000 3/21780 170.0 6.116 6.116 0.442 -0.000 -0.000 -0.000 3/21780 180.0 5.836 5.836 0.421 -0.000 -0.000 -0.000 3/21780 190.0 5.576 5.576 0.401 -0.000 -0.000 -0.000 3/21780 200.0 5.337 5.337 0.384 -0.000 -0.000 -0.000 3/21780 210.0 5.114 5.114 0.368 -0.000 -0.000 -0.000 3/21780 220.0 4.909 4.909 0.353 -0.000 -0.000 -0.000 3/21780 230.0 4.717 4.717 0.340 -0.000 -0.000 -0.000 3/21780 240.0 4.539 4.539 0.328 -0.000 -0.000 -0.000 3/21780 250.0 4.374 4.374 0.316 -0.000 -0.000 -0.000 3/21780 260.0 4.219 4.219 0.306 -0.000 -0.000 -0.000 3/21780 270.0 4.074 4.074 0.296 -0.000 -0.000 -0.000 3/21780 280.0 3.939 3.939 0.287 -0.000 -0.000 -0.000 3/21780 290.0 3.812 3.812 0.278 -0.000 -0.000 -0.000 3/21780 300.0 3.693 3.693 0.270 -0.000 -0.000 -0.000 3/21780 310.0 3.580 3.580 0.262 -0.000 -0.000 -0.000 3/21780 320.0 3.474 3.474 0.255 -0.000 -0.000 -0.000 3/21780 330.0 3.374 3.374 0.248 -0.000 -0.000 -0.000 3/21780 340.0 3.280 3.280 0.242 -0.000 -0.000 -0.000 3/21780 350.0 3.190 3.190 0.236 -0.000 -0.000 -0.000 3/21780 360.0 3.105 3.105 0.230 -0.000 -0.000 -0.000 3/21780 370.0 3.025 3.025 0.224 -0.000 -0.000 -0.000 3/21780 380.0 2.948 2.948 0.219 -0.000 -0.000 -0.000 3/21780 390.0 2.875 2.875 0.214 -0.000 -0.000 -0.000 3/21780 400.0 2.806 2.806 0.209 -0.000 -0.000 -0.000 3/21780 410.0 2.740 2.740 0.204 -0.000 -0.000 -0.000 3/21780 420.0 2.677 2.677 0.200 -0.000 -0.000 -0.000 3/21780 430.0 2.616 2.616 0.196 -0.000 -0.000 -0.000 3/21780 440.0 2.559 2.559 0.191 -0.000 -0.000 -0.000 3/21780 450.0 2.503 2.503 0.188 -0.000 -0.000 -0.000 3/21780 460.0 2.450 2.450 0.184 -0.000 -0.000 -0.000 3/21780 470.0 2.400 2.400 0.180 -0.000 -0.000 -0.000 3/21780 480.0 2.351 2.351 0.177 -0.000 -0.000 -0.000 3/21780 490.0 2.304 2.304 0.173 -0.000 -0.000 -0.000 3/21780 500.0 2.259 2.259 0.170 -0.000 -0.000 -0.000 3/21780 510.0 2.216 2.216 0.167 -0.000 -0.000 -0.000 3/21780 520.0 2.174 2.174 0.164 -0.000 -0.000 -0.000 3/21780 530.0 2.134 2.134 0.161 -0.000 -0.000 -0.000 3/21780 540.0 2.095 2.095 0.158 -0.000 -0.000 -0.000 3/21780 550.0 2.058 2.058 0.156 -0.000 -0.000 -0.000 3/21780 560.0 2.022 2.022 0.153 -0.000 -0.000 -0.000 3/21780 570.0 1.987 1.987 0.150 -0.000 -0.000 -0.000 3/21780 580.0 1.953 1.953 0.148 -0.000 -0.000 -0.000 3/21780 590.0 1.921 1.921 0.146 -0.000 -0.000 -0.000 3/21780 600.0 1.889 1.889 0.143 -0.000 -0.000 -0.000 3/21780 610.0 1.859 1.859 0.141 -0.000 -0.000 -0.000 3/21780 620.0 1.829 1.829 0.139 -0.000 -0.000 -0.000 3/21780 630.0 1.801 1.801 0.137 -0.000 -0.000 -0.000 3/21780 640.0 1.773 1.773 0.135 -0.000 -0.000 -0.000 3/21780 650.0 1.746 1.746 0.133 -0.000 -0.000 -0.000 3/21780 660.0 1.720 1.720 0.131 -0.000 -0.000 -0.000 3/21780 670.0 1.695 1.695 0.129 -0.000 -0.000 -0.000 3/21780 680.0 1.670 1.670 0.127 -0.000 -0.000 -0.000 3/21780 690.0 1.646 1.646 0.125 -0.000 -0.000 -0.000 3/21780 700.0 1.623 1.623 0.124 -0.000 -0.000 -0.000 3/21780 710.0 1.600 1.600 0.122 -0.000 -0.000 -0.000 3/21780 720.0 1.578 1.578 0.120 -0.000 -0.000 -0.000 3/21780 730.0 1.557 1.557 0.119 -0.000 -0.000 -0.000 3/21780 740.0 1.536 1.536 0.117 -0.000 -0.000 -0.000 3/21780 750.0 1.516 1.516 0.116 -0.000 -0.000 -0.000 3/21780 760.0 1.496 1.496 0.114 -0.000 -0.000 -0.000 3/21780 770.0 1.477 1.477 0.113 -0.000 -0.000 -0.000 3/21780 780.0 1.458 1.458 0.111 -0.000 -0.000 -0.000 3/21780 790.0 1.440 1.440 0.110 -0.000 -0.000 -0.000 3/21780 800.0 1.422 1.422 0.109 -0.000 -0.000 -0.000 3/21780 810.0 1.405 1.405 0.107 -0.000 -0.000 -0.000 3/21780 820.0 1.388 1.388 0.106 -0.000 -0.000 -0.000 3/21780 830.0 1.371 1.371 0.105 -0.000 -0.000 -0.000 3/21780 840.0 1.355 1.355 0.104 -0.000 -0.000 -0.000 3/21780 850.0 1.339 1.339 0.103 -0.000 -0.000 -0.000 3/21780 860.0 1.324 1.324 0.101 -0.000 -0.000 -0.000 3/21780 870.0 1.309 1.309 0.100 -0.000 -0.000 -0.000 3/21780 880.0 1.294 1.294 0.099 -0.000 -0.000 -0.000 3/21780 890.0 1.279 1.279 0.098 -0.000 -0.000 -0.000 3/21780 900.0 1.265 1.265 0.097 -0.000 -0.000 -0.000 3/21780 910.0 1.252 1.252 0.096 -0.000 -0.000 -0.000 3/21780 920.0 1.238 1.238 0.095 -0.000 -0.000 -0.000 3/21780 930.0 1.225 1.225 0.094 -0.000 -0.000 -0.000 3/21780 940.0 1.212 1.212 0.093 -0.000 -0.000 -0.000 3/21780 950.0 1.199 1.199 0.092 -0.000 -0.000 -0.000 3/21780 960.0 1.187 1.187 0.091 -0.000 -0.000 -0.000 3/21780 970.0 1.175 1.175 0.090 -0.000 -0.000 -0.000 3/21780 980.0 1.163 1.163 0.089 -0.000 -0.000 -0.000 3/21780 990.0 1.151 1.151 0.088 -0.000 -0.000 -0.000 3/21780 1000.0 1.140 1.140 0.088 -0.000 -0.000 -0.000 3/21780 Thermal conductivity related properties were written into "kappa-m11113.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 13:46:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|