# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/d75119c6-8006-4ee9-9e46-f49ea9682141/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for ThI4 / P2_1/c (14) / materials id 27697](https://mdr.nims.go.jp/datasets/7dbdfec2-8de3-4071-95ad-a8d64e06c219) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 06:30:19]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P2_1/c (14)Number of symmetry operations in supercell: 16------------------------------ primitive cell ------------------------------Lattice vectors: a 7.874456510671257 0.000000000000000 0.000000000000000 b 0.000000000000000 8.060959470000000 0.000000000000000 c -5.761835074724893 0.000000000000000 12.981247785906202Atomic positions (fractional): *1 I 0.84845921830819 0.14044385416356 0.34561913152978 126.904 2 I 0.15154078169181 0.64044385416356 0.15438086847022 126.904 3 I 0.15154078169181 0.85955614583644 0.65438086847022 126.904 4 I 0.84845921830819 0.35955614583644 0.84561913152978 126.904 *5 I 0.75529140707547 0.91269898878914 0.94203528545382 126.904 6 I 0.24470859292453 0.41269898878914 0.55796471454618 126.904 7 I 0.24470859292453 0.08730101121087 0.05796471454618 126.904 8 I 0.75529140707547 0.58730101121086 0.44203528545382 126.904 *9 I 0.31210721273932 0.25288841723443 0.81919116401854 126.904 10 I 0.68789278726068 0.75288841723443 0.68080883598146 126.904 11 I 0.68789278726068 0.74711158276557 0.18080883598146 126.904 12 I 0.31210721273932 0.24711158276557 0.31919116401854 126.904 *13 I 0.21635990103727 0.68680798603988 0.90458485741268 126.904 14 I 0.78364009896273 0.18680798603988 0.59541514258732 126.904 15 I 0.78364009896273 0.31319201396012 0.09541514258732 126.904 16 I 0.21635990103727 0.81319201396012 0.40458485741268 126.904 *17 Th 0.99501440731884 0.48741283109706 0.31668604532248 232.038 18 Th 0.00498559268116 0.98741283109706 0.18331395467752 232.038 19 Th 0.00498559268116 0.51258716890294 0.68331395467752 232.038 20 Th 0.99501440731884 0.01258716890294 0.81668604532248 232.038-------------------------------- unit cell ---------------------------------Lattice vectors: a 7.874456510671257 0.000000000000000 0.000000000000000 b 0.000000000000000 8.060959470000000 0.000000000000000 c -5.761835074724893 0.000000000000000 12.981247785906202Atomic positions (fractional): *1 I 0.84845921830819 0.14044385416356 0.34561913152978 126.904 > 1 2 I 0.15154078169181 0.64044385416356 0.15438086847022 126.904 > 2 3 I 0.15154078169181 0.85955614583644 0.65438086847022 126.904 > 3 4 I 0.84845921830819 0.35955614583644 0.84561913152978 126.904 > 4 *5 I 0.75529140707547 0.91269898878914 0.94203528545382 126.904 > 5 6 I 0.24470859292453 0.41269898878914 0.55796471454618 126.904 > 6 7 I 0.24470859292453 0.08730101121087 0.05796471454618 126.904 > 7 8 I 0.75529140707547 0.58730101121086 0.44203528545382 126.904 > 8 *9 I 0.31210721273932 0.25288841723443 0.81919116401854 126.904 > 9 10 I 0.68789278726068 0.75288841723443 0.68080883598146 126.904 > 10 11 I 0.68789278726068 0.74711158276557 0.18080883598146 126.904 > 11 12 I 0.31210721273932 0.24711158276557 0.31919116401854 126.904 > 12 *13 I 0.21635990103727 0.68680798603988 0.90458485741268 126.904 > 13 14 I 0.78364009896273 0.18680798603988 0.59541514258732 126.904 > 14 15 I 0.78364009896273 0.31319201396012 0.09541514258732 126.904 > 15 16 I 0.21635990103727 0.81319201396012 0.40458485741268 126.904 > 16 *17 Th 0.99501440731884 0.48741283109706 0.31668604532248 232.038 > 17 18 Th 0.00498559268116 0.98741283109706 0.18331395467752 232.038 > 18 19 Th 0.00498559268116 0.51258716890294 0.68331395467752 232.038 > 19 20 Th 0.99501440731884 0.01258716890294 0.81668604532248 232.038 > 20-------------------------------- super cell --------------------------------Lattice vectors: a 15.748913021342513 0.000000000000000 0.000000000000000 b 0.000000000000000 16.121918940000000 0.000000000000000 c -5.761835074724893 0.000000000000000 12.981247785906202Atomic positions (fractional): *1 I 0.42422960915409 0.07022192708178 0.34561913152978 126.904 > 1 2 I 0.92422960915409 0.07022192708178 0.34561913152978 126.904 > 1 3 I 0.42422960915409 0.57022192708178 0.34561913152978 126.904 > 1 4 I 0.92422960915409 0.57022192708178 0.34561913152978 126.904 > 1 5 I 0.07577039084591 0.32022192708178 0.15438086847022 126.904 > 2 6 I 0.57577039084591 0.32022192708178 0.15438086847022 126.904 > 2 7 I 0.07577039084591 0.82022192708178 0.15438086847022 126.904 > 2 8 I 0.57577039084591 0.82022192708178 0.15438086847022 126.904 > 2 9 I 0.07577039084591 0.42977807291822 0.65438086847022 126.904 > 3 10 I 0.57577039084591 0.42977807291822 0.65438086847022 126.904 > 3 11 I 0.07577039084591 0.92977807291822 0.65438086847022 126.904 > 3 12 I 0.57577039084591 0.92977807291822 0.65438086847022 126.904 > 3 13 I 0.42422960915409 0.17977807291822 0.84561913152978 126.904 > 4 14 I 0.92422960915409 0.17977807291822 0.84561913152978 126.904 > 4 15 I 0.42422960915409 0.67977807291822 0.84561913152978 126.904 > 4 16 I 0.92422960915409 0.67977807291822 0.84561913152978 126.904 > 4 *17 I 0.37764570353774 0.45634949439457 0.94203528545382 126.904 > 5 18 I 0.87764570353774 0.45634949439457 0.94203528545382 126.904 > 5 19 I 0.37764570353774 0.95634949439457 0.94203528545382 126.904 > 5 20 I 0.87764570353774 0.95634949439457 0.94203528545382 126.904 > 5 21 I 0.12235429646226 0.20634949439457 0.55796471454618 126.904 > 6 22 I 0.62235429646226 0.20634949439457 0.55796471454618 126.904 > 6 23 I 0.12235429646226 0.70634949439457 0.55796471454618 126.904 > 6 24 I 0.62235429646226 0.70634949439457 0.55796471454618 126.904 > 6 25 I 0.12235429646226 0.04365050560543 0.05796471454618 126.904 > 7 26 I 0.62235429646226 0.04365050560543 0.05796471454618 126.904 > 7 27 I 0.12235429646226 0.54365050560543 0.05796471454618 126.904 > 7 28 I 0.62235429646226 0.54365050560543 0.05796471454618 126.904 > 7 29 I 0.37764570353774 0.29365050560543 0.44203528545382 126.904 > 8 30 I 0.87764570353774 0.29365050560543 0.44203528545382 126.904 > 8 31 I 0.37764570353774 0.79365050560543 0.44203528545382 126.904 > 8 32 I 0.87764570353774 0.79365050560543 0.44203528545382 126.904 > 8 *33 I 0.15605360636966 0.12644420861721 0.81919116401854 126.904 > 9 34 I 0.65605360636966 0.12644420861721 0.81919116401854 126.904 > 9 35 I 0.15605360636966 0.62644420861721 0.81919116401854 126.904 > 9 36 I 0.65605360636966 0.62644420861721 0.81919116401854 126.904 > 9 37 I 0.34394639363034 0.37644420861721 0.68080883598146 126.904 > 10 38 I 0.84394639363034 0.37644420861721 0.68080883598146 126.904 > 10 39 I 0.34394639363034 0.87644420861721 0.68080883598146 126.904 > 10 40 I 0.84394639363034 0.87644420861721 0.68080883598146 126.904 > 10 41 I 0.34394639363034 0.37355579138279 0.18080883598146 126.904 > 11 42 I 0.84394639363034 0.37355579138279 0.18080883598146 126.904 > 11 43 I 0.34394639363034 0.87355579138279 0.18080883598146 126.904 > 11 44 I 0.84394639363034 0.87355579138279 0.18080883598146 126.904 > 11 45 I 0.15605360636966 0.12355579138279 0.31919116401854 126.904 > 12 46 I 0.65605360636966 0.12355579138279 0.31919116401854 126.904 > 12 47 I 0.15605360636966 0.62355579138279 0.31919116401854 126.904 > 12 48 I 0.65605360636966 0.62355579138279 0.31919116401854 126.904 > 12 *49 I 0.10817995051864 0.34340399301994 0.90458485741268 126.904 > 13 50 I 0.60817995051864 0.34340399301994 0.90458485741268 126.904 > 13 51 I 0.10817995051864 0.84340399301994 0.90458485741268 126.904 > 13 52 I 0.60817995051864 0.84340399301994 0.90458485741268 126.904 > 13 53 I 0.39182004948136 0.09340399301994 0.59541514258732 126.904 > 14 54 I 0.89182004948136 0.09340399301994 0.59541514258732 126.904 > 14 55 I 0.39182004948136 0.59340399301994 0.59541514258732 126.904 > 14 56 I 0.89182004948136 0.59340399301994 0.59541514258732 126.904 > 14 57 I 0.39182004948136 0.15659600698006 0.09541514258732 126.904 > 15 58 I 0.89182004948136 0.15659600698006 0.09541514258732 126.904 > 15 59 I 0.39182004948136 0.65659600698006 0.09541514258732 126.904 > 15 60 I 0.89182004948136 0.65659600698006 0.09541514258732 126.904 > 15 61 I 0.10817995051864 0.40659600698006 0.40458485741268 126.904 > 16 62 I 0.60817995051864 0.40659600698006 0.40458485741268 126.904 > 16 63 I 0.10817995051864 0.90659600698006 0.40458485741268 126.904 > 16 64 I 0.60817995051864 0.90659600698006 0.40458485741268 126.904 > 16 *65 Th 0.49750720365942 0.24370641554853 0.31668604532248 232.038 > 17 66 Th 0.99750720365942 0.24370641554853 0.31668604532248 232.038 > 17 67 Th 0.49750720365942 0.74370641554853 0.31668604532248 232.038 > 17 68 Th 0.99750720365942 0.74370641554853 0.31668604532248 232.038 > 17 69 Th 0.00249279634058 0.49370641554853 0.18331395467752 232.038 > 18 70 Th 0.50249279634058 0.49370641554853 0.18331395467752 232.038 > 18 71 Th 0.00249279634058 0.99370641554853 0.18331395467752 232.038 > 18 72 Th 0.50249279634058 0.99370641554853 0.18331395467752 232.038 > 18 73 Th 0.00249279634058 0.25629358445147 0.68331395467752 232.038 > 19 74 Th 0.50249279634058 0.25629358445147 0.68331395467752 232.038 > 19 75 Th 0.00249279634058 0.75629358445147 0.68331395467752 232.038 > 19 76 Th 0.50249279634058 0.75629358445147 0.68331395467752 232.038 > 19 77 Th 0.49750720365942 0.00629358445147 0.81668604532248 232.038 > 20 78 Th 0.99750720365942 0.00629358445147 0.81668604532248 232.038 > 20 79 Th 0.49750720365942 0.50629358445147 0.81668604532248 232.038 > 20 80 Th 0.99750720365942 0.50629358445147 0.81668604532248 232.038 > 20----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.5602641 0.0000000 -0.6694018 0.0000000 6.1189179 0.0000000 -0.6694015 0.0000000 5.8679638-------------------------- Born effective charges -------------------------- 1 I -0.7693603 -0.1036163 0.4246998 -0.0803428 -1.9652115 -0.3162136 0.4625601 -0.2952630 -0.7471625 2 I -0.7693603 0.1036163 0.4246998 0.0803428 -1.9652115 0.3162136 0.4625601 0.2952630 -0.7471625 3 I -0.7693603 -0.1036163 0.4246998 -0.0803428 -1.9652115 -0.3162136 0.4625601 -0.2952630 -0.7471625 4 I -0.7693603 0.1036163 0.4246998 0.0803428 -1.9652115 0.3162136 0.4625601 0.2952630 -0.7471625 5 I -1.0345859 -0.2320599 0.7403838 -0.1226954 -0.5845691 0.0129049 0.7914512 0.0374149 -2.2470593 6 I -1.0345859 0.2320599 0.7403838 0.1226954 -0.5845691 -0.0129049 0.7914512 -0.0374149 -2.2470593 7 I -1.0345859 -0.2320599 0.7403838 -0.1226954 -0.5845691 0.0129049 0.7914512 0.0374149 -2.2470593 8 I -1.0345859 0.2320599 0.7403838 0.1226954 -0.5845691 -0.0129049 0.7914512 -0.0374149 -2.2470593 9 I -0.9226130 -0.3400614 -0.0795635 -0.3362414 -1.8873754 0.6805957 -0.0260666 0.6948048 -0.7754876 10 I -0.9226130 0.3400614 -0.0795635 0.3362414 -1.8873754 -0.6805957 -0.0260666 -0.6948048 -0.7754876 11 I -0.9226130 -0.3400614 -0.0795635 -0.3362414 -1.8873754 0.6805957 -0.0260666 0.6948048 -0.7754876 12 I -0.9226130 0.3400614 -0.0795635 0.3362414 -1.8873754 -0.6805957 -0.0260666 -0.6948048 -0.7754876 13 I -0.3578107 0.3197559 -0.0033991 0.4577144 -1.9235351 -0.2213212 -0.1643748 -0.2302629 -1.2275933 14 I -0.3578107 -0.3197559 -0.0033991 -0.4577144 -1.9235351 0.2213212 -0.1643748 0.2302629 -1.2275933 15 I -0.3578107 0.3197559 -0.0033991 0.4577144 -1.9235351 -0.2213212 -0.1643748 -0.2302629 -1.2275933 16 I -0.3578107 -0.3197559 -0.0033991 -0.4577144 -1.9235351 0.2213212 -0.1643748 0.2302629 -1.2275933 17 Th 3.0843698 -0.0699493 -1.0821210 0.1422420 6.3606910 -0.0581411 -1.0635699 0.0785224 4.9973027 18 Th 3.0843698 0.0699493 -1.0821210 -0.1422420 6.3606910 0.0581411 -1.0635699 -0.0785224 4.9973027 19 Th 3.0843698 -0.0699493 -1.0821210 0.1422420 6.3606910 -0.0581411 -1.0635699 0.0785224 4.9973027 20 Th 3.0843698 0.0699493 -1.0821210 -0.1422420 6.3606910 0.0581411 -1.0635699 -0.0785224 4.9973027----------------------------------------------------------------------------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: 240/240Permutation basis: 7440/7440Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 1890Number of blocks in projector: 1890Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 400Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 400Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 400Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 230Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 230Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 230Use standard eigh solver.Tree of FC basis block matrices:- (1890, 1846), data: False|-- (230, 225), data: True|-- (230, 225), data: True|-- (230, 225), data: True|-- (400, 391), data: True|-- (400, 390), data: True|-- (400, 390), data: True-----Solver_atoms: 1 -- 80 / 80Time (Solver_compr_matrix_reshape): 0.002Solver_block: 100 / 640 - Time: 2.191Solver_block: 200 / 640 - Time: 2.201Solver_block: 300 / 640 - Time: 2.191Solver_block: 400 / 640 - Time: 2.198Solver_block: 500 / 640 - Time: 2.193Solver_block: 600 / 640 - Time: 2.194Solver_block: 640 / 640 - Time: 0.939Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.156--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 240/240Permutation basis: 7440/7440Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 1890Number of blocks in projector: 1890Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 400Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 400Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 400Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 230Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 230Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 230Use standard eigh solver.Tree of FC basis block matrices:- (1890, 1846), data: False|-- (230, 225), data: True|-- (230, 225), data: True|-- (230, 225), data: True|-- (400, 391), data: True|-- (400, 390), data: True|-- (400, 390), data: TrueMax 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 06:30:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 06:30:53]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 1]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P2_1/c (14)------------------------------ primitive cell ------------------------------Lattice vectors: a 7.874456510671257 0.000000000000000 0.000000000000000 b 0.000000000000000 8.060959470000000 0.000000000000000 c -5.761835074724893 0.000000000000000 12.981247785906202Atomic positions (fractional): 1 I 0.84845921830819 0.14044385416356 0.34561913152978 126.904 2 I 0.15154078169181 0.64044385416356 0.15438086847022 126.904 3 I 0.15154078169181 0.85955614583644 0.65438086847022 126.904 4 I 0.84845921830819 0.35955614583644 0.84561913152978 126.904 5 I 0.75529140707547 0.91269898878914 0.94203528545382 126.904 6 I 0.24470859292453 0.41269898878914 0.55796471454618 126.904 7 I 0.24470859292453 0.08730101121087 0.05796471454618 126.904 8 I 0.75529140707547 0.58730101121086 0.44203528545382 126.904 9 I 0.31210721273932 0.25288841723443 0.81919116401854 126.904 10 I 0.68789278726068 0.75288841723443 0.68080883598146 126.904 11 I 0.68789278726068 0.74711158276557 0.18080883598146 126.904 12 I 0.31210721273932 0.24711158276557 0.31919116401854 126.904 13 I 0.21635990103727 0.68680798603988 0.90458485741268 126.904 14 I 0.78364009896273 0.18680798603988 0.59541514258732 126.904 15 I 0.78364009896273 0.31319201396012 0.09541514258732 126.904 16 I 0.21635990103727 0.81319201396012 0.40458485741268 126.904 17 Th 0.99501440731884 0.48741283109706 0.31668604532248 232.038 18 Th 0.00498559268116 0.98741283109706 0.18331395467752 232.038 19 Th 0.00498559268116 0.51258716890294 0.68331395467752 232.038 20 Th 0.99501440731884 0.01258716890294 0.81668604532248 232.038-------------------------------- supercell ---------------------------------Lattice vectors: a 15.748913021342513 0.000000000000000 0.000000000000000 b 0.000000000000000 16.121918940000000 0.000000000000000 c -5.761835074724893 0.000000000000000 12.981247785906202Atomic positions (fractional): 1 I 0.42422960915409 0.07022192708178 0.34561913152978 126.904 > 1 2 I 0.92422960915409 0.07022192708178 0.34561913152978 126.904 > 1 3 I 0.42422960915409 0.57022192708178 0.34561913152978 126.904 > 1 4 I 0.92422960915409 0.57022192708178 0.34561913152978 126.904 > 1 5 I 0.07577039084591 0.32022192708178 0.15438086847022 126.904 > 5 6 I 0.57577039084591 0.32022192708178 0.15438086847022 126.904 > 5 7 I 0.07577039084591 0.82022192708178 0.15438086847022 126.904 > 5 8 I 0.57577039084591 0.82022192708178 0.15438086847022 126.904 > 5 9 I 0.07577039084591 0.42977807291822 0.65438086847022 126.904 > 9 10 I 0.57577039084591 0.42977807291822 0.65438086847022 126.904 > 9 11 I 0.07577039084591 0.92977807291822 0.65438086847022 126.904 > 9 12 I 0.57577039084591 0.92977807291822 0.65438086847022 126.904 > 9 13 I 0.42422960915409 0.17977807291822 0.84561913152978 126.904 > 13 14 I 0.92422960915409 0.17977807291822 0.84561913152978 126.904 > 13 15 I 0.42422960915409 0.67977807291822 0.84561913152978 126.904 > 13 16 I 0.92422960915409 0.67977807291822 0.84561913152978 126.904 > 13 17 I 0.37764570353774 0.45634949439457 0.94203528545382 126.904 > 17 18 I 0.87764570353774 0.45634949439457 0.94203528545382 126.904 > 17 19 I 0.37764570353774 0.95634949439457 0.94203528545382 126.904 > 17 20 I 0.87764570353774 0.95634949439457 0.94203528545382 126.904 > 17 21 I 0.12235429646226 0.20634949439457 0.55796471454618 126.904 > 21 22 I 0.62235429646226 0.20634949439457 0.55796471454618 126.904 > 21 23 I 0.12235429646226 0.70634949439457 0.55796471454618 126.904 > 21 24 I 0.62235429646226 0.70634949439457 0.55796471454618 126.904 > 21 25 I 0.12235429646226 0.04365050560543 0.05796471454618 126.904 > 25 26 I 0.62235429646226 0.04365050560543 0.05796471454618 126.904 > 25 27 I 0.12235429646226 0.54365050560543 0.05796471454618 126.904 > 25 28 I 0.62235429646226 0.54365050560543 0.05796471454618 126.904 > 25 29 I 0.37764570353774 0.29365050560543 0.44203528545382 126.904 > 29 30 I 0.87764570353774 0.29365050560543 0.44203528545382 126.904 > 29 31 I 0.37764570353774 0.79365050560543 0.44203528545382 126.904 > 29 32 I 0.87764570353774 0.79365050560543 0.44203528545382 126.904 > 29 33 I 0.15605360636966 0.12644420861721 0.81919116401854 126.904 > 33 34 I 0.65605360636966 0.12644420861721 0.81919116401854 126.904 > 33 35 I 0.15605360636966 0.62644420861721 0.81919116401854 126.904 > 33 36 I 0.65605360636966 0.62644420861721 0.81919116401854 126.904 > 33 37 I 0.34394639363034 0.37644420861721 0.68080883598146 126.904 > 37 38 I 0.84394639363034 0.37644420861721 0.68080883598146 126.904 > 37 39 I 0.34394639363034 0.87644420861721 0.68080883598146 126.904 > 37 40 I 0.84394639363034 0.87644420861721 0.68080883598146 126.904 > 37 41 I 0.34394639363034 0.37355579138279 0.18080883598146 126.904 > 41 42 I 0.84394639363034 0.37355579138279 0.18080883598146 126.904 > 41 43 I 0.34394639363034 0.87355579138279 0.18080883598146 126.904 > 41 44 I 0.84394639363034 0.87355579138279 0.18080883598146 126.904 > 41 45 I 0.15605360636966 0.12355579138279 0.31919116401854 126.904 > 45 46 I 0.65605360636966 0.12355579138279 0.31919116401854 126.904 > 45 47 I 0.15605360636966 0.62355579138279 0.31919116401854 126.904 > 45 48 I 0.65605360636966 0.62355579138279 0.31919116401854 126.904 > 45 49 I 0.10817995051864 0.34340399301994 0.90458485741268 126.904 > 49 50 I 0.60817995051864 0.34340399301994 0.90458485741268 126.904 > 49 51 I 0.10817995051864 0.84340399301994 0.90458485741268 126.904 > 49 52 I 0.60817995051864 0.84340399301994 0.90458485741268 126.904 > 49 53 I 0.39182004948136 0.09340399301994 0.59541514258732 126.904 > 53 54 I 0.89182004948136 0.09340399301994 0.59541514258732 126.904 > 53 55 I 0.39182004948136 0.59340399301994 0.59541514258732 126.904 > 53 56 I 0.89182004948136 0.59340399301994 0.59541514258732 126.904 > 53 57 I 0.39182004948136 0.15659600698006 0.09541514258732 126.904 > 57 58 I 0.89182004948136 0.15659600698006 0.09541514258732 126.904 > 57 59 I 0.39182004948136 0.65659600698006 0.09541514258732 126.904 > 57 60 I 0.89182004948136 0.65659600698006 0.09541514258732 126.904 > 57 61 I 0.10817995051864 0.40659600698006 0.40458485741268 126.904 > 61 62 I 0.60817995051864 0.40659600698006 0.40458485741268 126.904 > 61 63 I 0.10817995051864 0.90659600698006 0.40458485741268 126.904 > 61 64 I 0.60817995051864 0.90659600698006 0.40458485741268 126.904 > 61 65 Th 0.49750720365942 0.24370641554853 0.31668604532248 232.038 > 65 66 Th 0.99750720365942 0.24370641554853 0.31668604532248 232.038 > 65 67 Th 0.49750720365942 0.74370641554853 0.31668604532248 232.038 > 65 68 Th 0.99750720365942 0.74370641554853 0.31668604532248 232.038 > 65 69 Th 0.00249279634058 0.49370641554853 0.18331395467752 232.038 > 69 70 Th 0.50249279634058 0.49370641554853 0.18331395467752 232.038 > 69 71 Th 0.00249279634058 0.99370641554853 0.18331395467752 232.038 > 69 72 Th 0.50249279634058 0.99370641554853 0.18331395467752 232.038 > 69 73 Th 0.00249279634058 0.25629358445147 0.68331395467752 232.038 > 73 74 Th 0.50249279634058 0.25629358445147 0.68331395467752 232.038 > 73 75 Th 0.00249279634058 0.75629358445147 0.68331395467752 232.038 > 73 76 Th 0.50249279634058 0.75629358445147 0.68331395467752 232.038 > 73 77 Th 0.49750720365942 0.00629358445147 0.81668604532248 232.038 > 77 78 Th 0.99750720365942 0.00629358445147 0.81668604532248 232.038 > 77 79 Th 0.49750720365942 0.50629358445147 0.81668604532248 232.038 > 77 80 Th 0.99750720365942 0.50629358445147 0.81668604532248 232.038 > 77----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.5602641 0.0000000 -0.6694018 0.0000000 6.1189179 0.0000000 -0.6694015 0.0000000 5.8679638-------------------------- Born effective charges -------------------------- 1 I -0.7693603 -0.1036163 0.4246998 -0.0803428 -1.9652115 -0.3162136 0.4625601 -0.2952630 -0.7471625 2 I -0.7693603 0.1036163 0.4246998 0.0803428 -1.9652115 0.3162136 0.4625601 0.2952630 -0.7471625 3 I -0.7693603 -0.1036163 0.4246998 -0.0803428 -1.9652115 -0.3162136 0.4625601 -0.2952630 -0.7471625 4 I -0.7693603 0.1036163 0.4246998 0.0803428 -1.9652115 0.3162136 0.4625601 0.2952630 -0.7471625 5 I -1.0345859 -0.2320599 0.7403838 -0.1226954 -0.5845691 0.0129049 0.7914512 0.0374149 -2.2470593 6 I -1.0345859 0.2320599 0.7403838 0.1226954 -0.5845691 -0.0129049 0.7914512 -0.0374149 -2.2470593 7 I -1.0345859 -0.2320599 0.7403838 -0.1226954 -0.5845691 0.0129049 0.7914512 0.0374149 -2.2470593 8 I -1.0345859 0.2320599 0.7403838 0.1226954 -0.5845691 -0.0129049 0.7914512 -0.0374149 -2.2470593 9 I -0.9226130 -0.3400614 -0.0795635 -0.3362414 -1.8873754 0.6805957 -0.0260666 0.6948048 -0.7754876 10 I -0.9226130 0.3400614 -0.0795635 0.3362414 -1.8873754 -0.6805957 -0.0260666 -0.6948048 -0.7754876 11 I -0.9226130 -0.3400614 -0.0795635 -0.3362414 -1.8873754 0.6805957 -0.0260666 0.6948048 -0.7754876 12 I -0.9226130 0.3400614 -0.0795635 0.3362414 -1.8873754 -0.6805957 -0.0260666 -0.6948048 -0.7754876 13 I -0.3578107 0.3197559 -0.0033991 0.4577144 -1.9235351 -0.2213212 -0.1643748 -0.2302629 -1.2275933 14 I -0.3578107 -0.3197559 -0.0033991 -0.4577144 -1.9235351 0.2213212 -0.1643748 0.2302629 -1.2275933 15 I -0.3578107 0.3197559 -0.0033991 0.4577144 -1.9235351 -0.2213212 -0.1643748 -0.2302629 -1.2275933 16 I -0.3578107 -0.3197559 -0.0033991 -0.4577144 -1.9235351 0.2213212 -0.1643748 0.2302629 -1.2275933 17 Th 3.0843698 -0.0699493 -1.0821210 0.1422420 6.3606910 -0.0581411 -1.0635699 0.0785224 4.9973027 18 Th 3.0843698 0.0699493 -1.0821210 -0.1422420 6.3606910 0.0581411 -1.0635699 -0.0785224 4.9973027 19 Th 3.0843698 -0.0699493 -1.0821210 0.1422420 6.3606910 -0.0581411 -1.0635699 0.0785224 4.9973027 20 Th 3.0843698 0.0699493 -1.0821210 -0.1422420 6.3606910 0.0581411 -1.0635699 -0.0785224 4.9973027----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0041 0.0000 0.0091] [ 0.0041 0.0000 -0.0091]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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0041 0.0000 0.0091] [ 0.0041 0.0000 -0.0091]Computing fc3[ 33, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0041 0.0000 0.0091] [ 0.0041 0.0000 -0.0091]Computing fc3[ 49, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0041 0.0000 0.0091] [ 0.0041 0.0000 -0.0091]Computing fc3[ 65, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0041 0.0000 0.0091] [ 0.0041 0.0000 -0.0091]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000001 (yyz) 0.00000001 (yyz) 0.00000001 (yzy)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000003 (xz) -0.00000003 (xz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 06:31:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 06:31:07]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 2 1]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P2_1/c (14)------------------------------ primitive cell ------------------------------Lattice vectors: a 7.874456510671257 0.000000000000000 0.000000000000000 b 0.000000000000000 8.060959470000000 0.000000000000000 c -5.761835074724893 0.000000000000000 12.981247785906202Atomic positions (fractional): 1 I 0.84845921830819 0.14044385416356 0.34561913152978 126.904 2 I 0.15154078169181 0.64044385416356 0.15438086847022 126.904 3 I 0.15154078169181 0.85955614583644 0.65438086847022 126.904 4 I 0.84845921830819 0.35955614583644 0.84561913152978 126.904 5 I 0.75529140707547 0.91269898878914 0.94203528545382 126.904 6 I 0.24470859292453 0.41269898878914 0.55796471454618 126.904 7 I 0.24470859292453 0.08730101121087 0.05796471454618 126.904 8 I 0.75529140707547 0.58730101121086 0.44203528545382 126.904 9 I 0.31210721273932 0.25288841723443 0.81919116401854 126.904 10 I 0.68789278726068 0.75288841723443 0.68080883598146 126.904 11 I 0.68789278726068 0.74711158276557 0.18080883598146 126.904 12 I 0.31210721273932 0.24711158276557 0.31919116401854 126.904 13 I 0.21635990103727 0.68680798603988 0.90458485741268 126.904 14 I 0.78364009896273 0.18680798603988 0.59541514258732 126.904 15 I 0.78364009896273 0.31319201396012 0.09541514258732 126.904 16 I 0.21635990103727 0.81319201396012 0.40458485741268 126.904 17 Th 0.99501440731884 0.48741283109706 0.31668604532248 232.038 18 Th 0.00498559268116 0.98741283109706 0.18331395467752 232.038 19 Th 0.00498559268116 0.51258716890294 0.68331395467752 232.038 20 Th 0.99501440731884 0.01258716890294 0.81668604532248 232.038-------------------------------- supercell ---------------------------------Lattice vectors: a 15.748913021342513 0.000000000000000 0.000000000000000 b 0.000000000000000 16.121918940000000 0.000000000000000 c -5.761835074724893 0.000000000000000 12.981247785906202Atomic positions (fractional): 1 I 0.42422960915409 0.07022192708178 0.34561913152978 126.904 > 1 2 I 0.92422960915409 0.07022192708178 0.34561913152978 126.904 > 1 3 I 0.42422960915409 0.57022192708178 0.34561913152978 126.904 > 1 4 I 0.92422960915409 0.57022192708178 0.34561913152978 126.904 > 1 5 I 0.07577039084591 0.32022192708178 0.15438086847022 126.904 > 5 6 I 0.57577039084591 0.32022192708178 0.15438086847022 126.904 > 5 7 I 0.07577039084591 0.82022192708178 0.15438086847022 126.904 > 5 8 I 0.57577039084591 0.82022192708178 0.15438086847022 126.904 > 5 9 I 0.07577039084591 0.42977807291822 0.65438086847022 126.904 > 9 10 I 0.57577039084591 0.42977807291822 0.65438086847022 126.904 > 9 11 I 0.07577039084591 0.92977807291822 0.65438086847022 126.904 > 9 12 I 0.57577039084591 0.92977807291822 0.65438086847022 126.904 > 9 13 I 0.42422960915409 0.17977807291822 0.84561913152978 126.904 > 13 14 I 0.92422960915409 0.17977807291822 0.84561913152978 126.904 > 13 15 I 0.42422960915409 0.67977807291822 0.84561913152978 126.904 > 13 16 I 0.92422960915409 0.67977807291822 0.84561913152978 126.904 > 13 17 I 0.37764570353774 0.45634949439457 0.94203528545382 126.904 > 17 18 I 0.87764570353774 0.45634949439457 0.94203528545382 126.904 > 17 19 I 0.37764570353774 0.95634949439457 0.94203528545382 126.904 > 17 20 I 0.87764570353774 0.95634949439457 0.94203528545382 126.904 > 17 21 I 0.12235429646226 0.20634949439457 0.55796471454618 126.904 > 21 22 I 0.62235429646226 0.20634949439457 0.55796471454618 126.904 > 21 23 I 0.12235429646226 0.70634949439457 0.55796471454618 126.904 > 21 24 I 0.62235429646226 0.70634949439457 0.55796471454618 126.904 > 21 25 I 0.12235429646226 0.04365050560543 0.05796471454618 126.904 > 25 26 I 0.62235429646226 0.04365050560543 0.05796471454618 126.904 > 25 27 I 0.12235429646226 0.54365050560543 0.05796471454618 126.904 > 25 28 I 0.62235429646226 0.54365050560543 0.05796471454618 126.904 > 25 29 I 0.37764570353774 0.29365050560543 0.44203528545382 126.904 > 29 30 I 0.87764570353774 0.29365050560543 0.44203528545382 126.904 > 29 31 I 0.37764570353774 0.79365050560543 0.44203528545382 126.904 > 29 32 I 0.87764570353774 0.79365050560543 0.44203528545382 126.904 > 29 33 I 0.15605360636966 0.12644420861721 0.81919116401854 126.904 > 33 34 I 0.65605360636966 0.12644420861721 0.81919116401854 126.904 > 33 35 I 0.15605360636966 0.62644420861721 0.81919116401854 126.904 > 33 36 I 0.65605360636966 0.62644420861721 0.81919116401854 126.904 > 33 37 I 0.34394639363034 0.37644420861721 0.68080883598146 126.904 > 37 38 I 0.84394639363034 0.37644420861721 0.68080883598146 126.904 > 37 39 I 0.34394639363034 0.87644420861721 0.68080883598146 126.904 > 37 40 I 0.84394639363034 0.87644420861721 0.68080883598146 126.904 > 37 41 I 0.34394639363034 0.37355579138279 0.18080883598146 126.904 > 41 42 I 0.84394639363034 0.37355579138279 0.18080883598146 126.904 > 41 43 I 0.34394639363034 0.87355579138279 0.18080883598146 126.904 > 41 44 I 0.84394639363034 0.87355579138279 0.18080883598146 126.904 > 41 45 I 0.15605360636966 0.12355579138279 0.31919116401854 126.904 > 45 46 I 0.65605360636966 0.12355579138279 0.31919116401854 126.904 > 45 47 I 0.15605360636966 0.62355579138279 0.31919116401854 126.904 > 45 48 I 0.65605360636966 0.62355579138279 0.31919116401854 126.904 > 45 49 I 0.10817995051864 0.34340399301994 0.90458485741268 126.904 > 49 50 I 0.60817995051864 0.34340399301994 0.90458485741268 126.904 > 49 51 I 0.10817995051864 0.84340399301994 0.90458485741268 126.904 > 49 52 I 0.60817995051864 0.84340399301994 0.90458485741268 126.904 > 49 53 I 0.39182004948136 0.09340399301994 0.59541514258732 126.904 > 53 54 I 0.89182004948136 0.09340399301994 0.59541514258732 126.904 > 53 55 I 0.39182004948136 0.59340399301994 0.59541514258732 126.904 > 53 56 I 0.89182004948136 0.59340399301994 0.59541514258732 126.904 > 53 57 I 0.39182004948136 0.15659600698006 0.09541514258732 126.904 > 57 58 I 0.89182004948136 0.15659600698006 0.09541514258732 126.904 > 57 59 I 0.39182004948136 0.65659600698006 0.09541514258732 126.904 > 57 60 I 0.89182004948136 0.65659600698006 0.09541514258732 126.904 > 57 61 I 0.10817995051864 0.40659600698006 0.40458485741268 126.904 > 61 62 I 0.60817995051864 0.40659600698006 0.40458485741268 126.904 > 61 63 I 0.10817995051864 0.90659600698006 0.40458485741268 126.904 > 61 64 I 0.60817995051864 0.90659600698006 0.40458485741268 126.904 > 61 65 Th 0.49750720365942 0.24370641554853 0.31668604532248 232.038 > 65 66 Th 0.99750720365942 0.24370641554853 0.31668604532248 232.038 > 65 67 Th 0.49750720365942 0.74370641554853 0.31668604532248 232.038 > 65 68 Th 0.99750720365942 0.74370641554853 0.31668604532248 232.038 > 65 69 Th 0.00249279634058 0.49370641554853 0.18331395467752 232.038 > 69 70 Th 0.50249279634058 0.49370641554853 0.18331395467752 232.038 > 69 71 Th 0.00249279634058 0.99370641554853 0.18331395467752 232.038 > 69 72 Th 0.50249279634058 0.99370641554853 0.18331395467752 232.038 > 69 73 Th 0.00249279634058 0.25629358445147 0.68331395467752 232.038 > 73 74 Th 0.50249279634058 0.25629358445147 0.68331395467752 232.038 > 73 75 Th 0.00249279634058 0.75629358445147 0.68331395467752 232.038 > 73 76 Th 0.50249279634058 0.75629358445147 0.68331395467752 232.038 > 73 77 Th 0.49750720365942 0.00629358445147 0.81668604532248 232.038 > 77 78 Th 0.99750720365942 0.00629358445147 0.81668604532248 232.038 > 77 79 Th 0.49750720365942 0.50629358445147 0.81668604532248 232.038 > 77 80 Th 0.99750720365942 0.50629358445147 0.81668604532248 232.038 > 77----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 4.5602641 0.0000000 -0.6694018 0.0000000 6.1189179 0.0000000 -0.6694015 0.0000000 5.8679638-------------------------- Born effective charges -------------------------- 1 I -0.7693603 -0.1036163 0.4246998 -0.0803428 -1.9652115 -0.3162136 0.4625601 -0.2952630 -0.7471625 2 I -0.7693603 0.1036163 0.4246998 0.0803428 -1.9652115 0.3162136 0.4625601 0.2952630 -0.7471625 3 I -0.7693603 -0.1036163 0.4246998 -0.0803428 -1.9652115 -0.3162136 0.4625601 -0.2952630 -0.7471625 4 I -0.7693603 0.1036163 0.4246998 0.0803428 -1.9652115 0.3162136 0.4625601 0.2952630 -0.7471625 5 I -1.0345859 -0.2320599 0.7403838 -0.1226954 -0.5845691 0.0129049 0.7914512 0.0374149 -2.2470593 6 I -1.0345859 0.2320599 0.7403838 0.1226954 -0.5845691 -0.0129049 0.7914512 -0.0374149 -2.2470593 7 I -1.0345859 -0.2320599 0.7403838 -0.1226954 -0.5845691 0.0129049 0.7914512 0.0374149 -2.2470593 8 I -1.0345859 0.2320599 0.7403838 0.1226954 -0.5845691 -0.0129049 0.7914512 -0.0374149 -2.2470593 9 I -0.9226130 -0.3400614 -0.0795635 -0.3362414 -1.8873754 0.6805957 -0.0260666 0.6948048 -0.7754876 10 I -0.9226130 0.3400614 -0.0795635 0.3362414 -1.8873754 -0.6805957 -0.0260666 -0.6948048 -0.7754876 11 I -0.9226130 -0.3400614 -0.0795635 -0.3362414 -1.8873754 0.6805957 -0.0260666 0.6948048 -0.7754876 12 I -0.9226130 0.3400614 -0.0795635 0.3362414 -1.8873754 -0.6805957 -0.0260666 -0.6948048 -0.7754876 13 I -0.3578107 0.3197559 -0.0033991 0.4577144 -1.9235351 -0.2213212 -0.1643748 -0.2302629 -1.2275933 14 I -0.3578107 -0.3197559 -0.0033991 -0.4577144 -1.9235351 0.2213212 -0.1643748 0.2302629 -1.2275933 15 I -0.3578107 0.3197559 -0.0033991 0.4577144 -1.9235351 -0.2213212 -0.1643748 -0.2302629 -1.2275933 16 I -0.3578107 -0.3197559 -0.0033991 -0.4577144 -1.9235351 0.2213212 -0.1643748 0.2302629 -1.2275933 17 Th 3.0843698 -0.0699493 -1.0821210 0.1422420 6.3606910 -0.0581411 -1.0635699 0.0785224 4.9973027 18 Th 3.0843698 0.0699493 -1.0821210 -0.1422420 6.3606910 0.0581411 -1.0635699 -0.0785224 4.9973027 19 Th 3.0843698 -0.0699493 -1.0821210 0.1422420 6.3606910 -0.0581411 -1.0635699 0.0785224 4.9973027 20 Th 3.0843698 0.0699493 -1.0821210 -0.1422420 6.3606910 0.0581411 -1.0635699 -0.0785224 4.9973027----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000001 (yyz) 0.00000001 (yyz) 0.00000001 (yzy)Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 7 6 4 ]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: 0.44, Number of G-points: 291, Lambda: 0.11Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/60) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.511 ( 0.000 0.000 0.000) 0.000 0.654 ( 0.000 0.000 0.000) 0.000 0.773 ( 0.000 0.000 0.000) 0.000 0.817 ( 0.000 0.000 0.000) 0.000 1.126 ( 0.000 0.000 0.000) 0.000 1.328 ( 0.000 0.000 0.000) 0.000 1.383 ( 0.000 0.000 0.000) 0.000 1.411 ( 0.000 0.000 0.000) 0.000 1.525 ( 0.000 0.000 0.000) 0.000 1.571 ( 0.000 0.000 0.000) 0.000 1.588 ( 0.000 0.000 0.000) 0.000 1.606 ( 0.000 0.000 0.000) 0.000 1.688 ( 0.000 0.000 0.000) 0.000 1.735 ( 0.000 0.000 0.000) 0.000 1.786 ( 0.000 0.000 0.000) 0.000 1.852 ( 0.000 0.000 0.000) 0.000 1.874 ( 0.000 0.000 0.000) 0.000 1.964 ( 0.000 0.000 0.000) 0.000 1.984 ( 0.000 0.000 0.000) 0.000 2.018 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.211 ( 0.000 0.000 0.000) 0.000 2.266 ( 0.000 0.000 0.000) 0.000 2.269 ( 0.000 0.000 0.000) 0.000 2.289 ( 0.000 0.000 0.000) 0.000 2.425 ( 0.000 0.000 0.000) 0.000 2.456 ( 0.000 0.000 0.000) 0.000 2.523 ( 0.000 0.000 0.000) 0.000 2.604 ( 0.000 0.000 0.000) 0.000 2.604 ( 0.000 0.000 0.000) 0.000 2.648 ( 0.000 0.000 0.000) 0.000 2.675 ( 0.000 0.000 0.000) 0.000 2.680 ( 0.000 0.000 0.000) 0.000 2.759 ( 0.000 0.000 0.000) 0.000 2.781 ( 0.000 0.000 0.000) 0.000 2.941 ( 0.000 0.000 0.000) 0.000 2.945 ( 0.000 0.000 0.000) 0.000 2.983 ( 0.000 0.000 0.000) 0.000 3.154 ( 0.000 0.000 0.000) 0.000 3.186 ( 0.000 0.000 0.000) 0.000 3.188 ( 0.000 0.000 0.000) 0.000 3.224 ( 0.000 0.000 0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.483 ( 0.000 0.000 0.000) 0.000 3.538 ( 0.000 0.000 0.000) 0.000 3.556 ( 0.000 0.000 0.000) 0.000 3.567 ( 0.000 0.000 0.000) 0.000 3.593 ( 0.000 0.000 0.000) 0.000 3.698 ( 0.000 0.000 0.000) 0.000 3.793 ( 0.000 0.000 0.000) 0.000 3.805 ( 0.000 0.000 0.000) 0.000 3.929 ( 0.000 0.000 0.000) 0.000 3.973 ( 0.000 0.000 0.000) 0.000 4.242 ( 0.000 0.000 0.000) 0.000 4.245 ( 0.000 0.000 0.000) 0.000 4.318 ( 0.000 0.000 0.000) 0.000 4.455 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/60) =======================q-point: ( 0.14 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.104 ( 1.622 0.000 8.613) 8.764 0.109 ( 4.135 0.000 3.942) 5.713 0.253 ( 10.839 0.000 4.988) 11.932 0.517 ( 0.869 0.000 -0.737) 1.140 0.666 ( 2.817 0.000 -3.527) 4.514 0.768 ( -0.386 0.000 -0.397) 0.553 0.832 ( 0.960 0.000 1.179) 1.520 1.107 ( -1.540 0.000 -0.579) 1.645 1.326 ( -0.213 0.000 -0.051) 0.219 1.388 ( 0.387 0.000 0.194) 0.433 1.420 ( 0.473 0.000 0.940) 1.052 1.530 ( 0.810 0.000 -0.565) 0.987 1.573 ( -0.321 0.000 0.893) 0.949 1.582 ( -0.040 0.000 -1.166) 1.167 1.605 ( -0.169 0.000 -0.016) 0.170 1.679 ( -2.217 0.000 3.584) 4.215 1.742 ( 2.929 0.000 -5.529) 6.257 1.781 ( -0.444 0.000 -0.089) 0.452 1.842 ( -0.471 0.000 -1.583) 1.652 1.876 ( -0.090 0.000 0.556) 0.563 1.963 ( -1.202 0.000 1.847) 2.204 1.980 ( -0.134 0.000 -0.534) 0.551 2.021 ( -0.294 0.000 0.921) 0.967 2.121 ( 0.759 0.000 0.357) 0.839 2.212 ( 0.342 0.000 -0.532) 0.633 2.262 ( -0.497 0.000 0.123) 0.512 2.264 ( -0.515 0.000 0.041) 0.516 2.296 ( -0.786 0.000 1.334) 1.549 2.421 ( -0.642 0.000 0.543) 0.841 2.460 ( 0.427 0.000 -0.122) 0.444 2.524 ( 0.504 0.000 -0.896) 1.028 2.591 ( -1.834 0.000 2.307) 2.947 2.612 ( 0.956 0.000 -1.828) 2.063 2.652 ( 0.647 0.000 -0.646) 0.914 2.675 ( -0.483 0.000 0.900) 1.021 2.684 ( 0.429 0.000 -0.162) 0.458 2.761 ( -0.179 0.000 1.149) 1.163 2.791 ( 0.866 0.000 0.423) 0.963 2.940 ( 0.449 0.000 -1.698) 1.756 2.944 ( -0.145 0.000 0.266) 0.303 2.984 ( -0.684 0.000 1.039) 1.244 3.151 ( -0.623 0.000 0.919) 1.110 3.182 ( -0.354 0.000 -0.030) 0.355 3.185 ( -0.295 0.000 -0.114) 0.316 3.218 ( -0.099 0.000 -1.132) 1.137 3.377 ( -0.019 0.000 0.362) 0.363 3.483 ( 0.772 0.000 -1.721) 1.887 3.540 ( 0.184 0.000 0.024) 0.186 3.559 ( -0.150 0.000 0.815) 0.829 3.569 ( 0.096 0.000 0.395) 0.407 3.593 ( 0.050 0.000 -0.060) 0.079 3.698 ( -0.563 0.000 1.423) 1.530 3.795 ( 0.822 0.000 -2.154) 2.305 3.806 ( -0.055 0.000 0.395) 0.399 3.928 ( -0.070 0.000 -0.106) 0.127 3.994 ( 1.847 0.000 -0.123) 1.851 4.227 ( -2.326 0.000 1.975) 3.052 4.312 ( -0.665 0.000 0.445) 0.800 4.391 ( -1.660 0.000 -0.838) 1.860 4.538 ( 0.043 0.000 0.064) 0.077======================= Grid point 2 (3/60) =======================q-point: ( 0.29 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.192 ( 1.363 0.000 6.064) 6.216 0.208 ( 3.468 0.000 3.013) 4.594 0.458 ( 7.566 0.000 3.637) 8.395 0.527 ( 1.015 0.000 -1.069) 1.474 0.693 ( 3.301 0.000 -3.924) 5.128 0.756 ( -0.476 0.000 -0.437) 0.646 0.858 ( 0.695 0.000 0.987) 1.207 1.073 ( -1.429 0.000 -0.624) 1.559 1.321 ( -0.269 0.000 0.092) 0.284 1.396 ( 0.247 0.000 0.215) 0.328 1.439 ( 0.557 0.000 1.067) 1.203 1.544 ( 1.258 0.000 -0.888) 1.540 1.565 ( -0.668 0.000 -0.313) 0.738 1.577 ( 0.008 0.000 0.076) 0.076 1.600 ( -0.376 0.000 0.196) 0.424 1.673 ( -1.456 0.000 3.349) 3.652 1.747 ( 2.548 0.000 -5.743) 6.283 1.770 ( -0.558 0.000 -0.181) 0.587 1.817 ( -0.872 0.000 -1.149) 1.442 1.878 ( -0.106 0.000 0.481) 0.492 1.956 ( -0.896 0.000 1.058) 1.387 1.976 ( 0.230 0.000 -0.272) 0.356 2.018 ( -0.847 0.000 0.771) 1.145 2.139 ( 0.689 0.000 0.503) 0.853 2.216 ( 0.695 0.000 -0.736) 1.013 2.253 ( -0.395 0.000 -0.191) 0.439 2.254 ( -0.726 0.000 0.463) 0.861 2.290 ( -0.658 0.000 0.607) 0.895 2.414 ( -0.554 0.000 0.376) 0.669 2.467 ( 0.440 0.000 -0.164) 0.470 2.527 ( 0.805 0.000 -1.235) 1.475 2.578 ( -1.380 0.000 1.711) 2.198 2.611 ( 0.487 0.000 -1.492) 1.569 2.660 ( 0.679 0.000 -0.558) 0.879 2.670 ( -0.721 0.000 0.771) 1.056 2.690 ( 0.316 0.000 -0.028) 0.318 2.773 ( 0.178 0.000 1.476) 1.486 2.813 ( 0.933 0.000 0.430) 1.027 2.933 ( 0.033 0.000 -0.986) 0.987 2.945 ( -0.097 0.000 0.429) 0.440 2.980 ( -0.443 0.000 0.415) 0.608 3.148 ( -0.756 0.000 1.530) 1.706 3.175 ( -0.386 0.000 -0.006) 0.386 3.177 ( -0.407 0.000 -0.119) 0.424 3.204 ( -0.138 0.000 -1.799) 1.804 3.380 ( -0.022 0.000 0.427) 0.427 3.485 ( 0.784 0.000 -1.487) 1.681 3.544 ( 0.293 0.000 -0.042) 0.296 3.561 ( -0.165 0.000 0.414) 0.446 3.577 ( 0.074 0.000 1.000) 1.002 3.593 ( -0.248 0.000 0.298) 0.388 3.706 ( 0.196 0.000 1.626) 1.638 3.792 ( 0.291 0.000 -1.086) 1.124 3.809 ( -0.055 0.000 0.565) 0.568 3.926 ( -0.000 0.000 -0.097) 0.097 4.008 ( -0.072 0.000 -1.748) 1.749 4.205 ( -2.068 0.000 3.497) 4.063 4.306 ( -0.435 0.000 0.561) 0.710 4.345 ( -2.280 0.000 -1.006) 2.492 4.540 ( 0.102 0.000 0.082) 0.131======================= Grid point 3 (4/60) =======================q-point: ( 0.43 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.244 ( 0.564 0.000 2.227) 2.297 0.272 ( 1.414 0.000 1.189) 1.848 0.532 ( 0.338 0.000 -0.339) 0.478 0.576 ( 2.802 0.000 1.148) 3.028 0.715 ( 1.403 0.000 -1.651) 2.166 0.746 ( -0.213 0.000 -0.168) 0.271 0.870 ( 0.058 0.000 0.289) 0.295 1.052 ( -0.419 0.000 -0.222) 0.474 1.318 ( -0.118 0.000 0.068) 0.136 1.400 ( 0.039 0.000 0.089) 0.097 1.453 ( 0.240 0.000 0.452) 0.512 1.554 ( -0.254 0.000 -0.287) 0.383 1.558 ( 0.780 0.000 -0.576) 0.969 1.578 ( -0.071 0.000 0.222) 0.233 1.595 ( -0.369 0.000 0.281) 0.464 1.677 ( -0.463 0.000 1.494) 1.564 1.745 ( 0.999 0.000 -2.548) 2.736 1.761 ( -0.213 0.000 -0.098) 0.235 1.798 ( -0.416 0.000 -0.464) 0.624 1.879 ( -0.063 0.000 0.122) 0.138 1.950 ( -0.357 0.000 0.389) 0.528 1.985 ( 0.834 0.000 -0.035) 0.834 2.003 ( -1.135 0.000 0.268) 1.166 2.150 ( 0.215 0.000 0.243) 0.325 2.223 ( 0.454 0.000 -0.357) 0.578 2.247 ( 0.138 0.000 -0.676) 0.690 2.247 ( -0.581 0.000 0.825) 1.009 2.284 ( -0.327 0.000 0.160) 0.364 2.409 ( -0.222 0.000 0.191) 0.292 2.472 ( 0.172 0.000 -0.078) 0.189 2.531 ( 0.441 0.000 -0.605) 0.749 2.570 ( -0.515 0.000 0.698) 0.867 2.607 ( 0.125 0.000 -0.610) 0.622 2.660 ( -0.469 0.000 0.507) 0.691 2.669 ( 0.414 0.000 -0.523) 0.667 2.694 ( 0.033 0.000 0.174) 0.177 2.786 ( 0.174 0.000 0.642) 0.666 2.827 ( 0.347 0.000 0.152) 0.379 2.927 ( -0.032 0.000 -0.355) 0.356 2.947 ( -0.015 0.000 0.226) 0.226 2.976 ( -0.153 0.000 0.123) 0.196 3.149 ( -0.351 0.000 1.039) 1.097 3.170 ( -0.141 0.000 0.014) 0.141 3.170 ( -0.175 0.000 -0.053) 0.183 3.189 ( -0.054 0.000 -1.153) 1.155 3.382 ( -0.009 0.000 0.180) 0.181 3.487 ( 0.352 0.000 -0.603) 0.698 3.548 ( 0.178 0.000 -0.065) 0.189 3.561 ( -0.062 0.000 0.143) 0.155 3.584 ( 0.016 0.000 0.475) 0.475 3.590 ( -0.218 0.000 0.286) 0.360 3.725 ( 0.468 0.000 0.795) 0.923 3.789 ( 0.072 0.000 -0.378) 0.385 3.812 ( -0.028 0.000 0.264) 0.265 3.926 ( 0.042 0.000 -0.027) 0.050 3.976 ( -1.127 0.000 -1.232) 1.670 4.208 ( -0.393 0.000 1.687) 1.733 4.305 ( -0.110 0.000 0.253) 0.276 4.305 ( -1.080 0.000 -0.464) 1.176 4.542 ( 0.051 0.000 0.039) 0.064======================= Grid point 7 (5/60) =======================q-point: ( 0.00 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.123 ( 0.000 7.486 0.000) 7.486 0.294 ( 0.000 14.204 0.000) 14.204 0.492 ( 0.000 20.464 0.000) 20.464 0.650 ( 0.000 10.068 0.000) 10.068 0.666 ( 0.000 1.161 0.000) 1.161 0.848 ( 0.000 3.793 0.000) 3.793 0.949 ( 0.000 15.266 0.000) 15.266 1.053 ( 0.000 -5.698 0.000) 5.698 1.209 ( 0.000 -6.374 0.000) 6.374 1.399 ( 0.000 -2.209 0.000) 2.209 1.403 ( 0.000 -2.452 0.000) 2.452 1.495 ( 0.000 -2.019 0.000) 2.019 1.511 ( 0.000 -9.976 0.000) 9.976 1.573 ( 0.000 -7.011 0.000) 7.011 1.583 ( 0.000 -2.815 0.000) 2.815 1.619 ( 0.000 0.506 0.000) 0.506 1.663 ( 0.000 2.861 0.000) 2.861 1.874 ( 0.000 1.299 0.000) 1.299 1.885 ( 0.000 4.369 0.000) 4.369 1.901 ( 0.000 1.365 0.000) 1.365 1.994 ( 0.000 2.227 0.000) 2.227 2.018 ( 0.000 0.167 0.000) 0.167 2.065 ( 0.000 4.306 0.000) 4.306 2.106 ( 0.000 -1.314 0.000) 1.314 2.190 ( 0.000 -1.662 0.000) 1.662 2.229 ( 0.000 -3.192 0.000) 3.192 2.300 ( 0.000 -1.248 0.000) 1.248 2.314 ( 0.000 0.144 0.000) 0.144 2.371 ( 0.000 -6.054 0.000) 6.054 2.385 ( 0.000 -1.544 0.000) 1.544 2.537 ( 0.000 0.859 0.000) 0.859 2.558 ( 0.000 1.907 0.000) 1.907 2.590 ( 0.000 -1.404 0.000) 1.404 2.681 ( 0.000 -1.128 0.000) 1.128 2.695 ( 0.000 1.184 0.000) 1.184 2.748 ( 0.000 0.892 0.000) 0.892 2.830 ( 0.000 3.695 0.000) 3.695 2.876 ( 0.000 -2.779 0.000) 2.779 2.910 ( 0.000 -3.362 0.000) 3.362 2.935 ( 0.000 3.490 0.000) 3.490 3.035 ( 0.000 3.610 0.000) 3.610 3.111 ( 0.000 -4.067 0.000) 4.067 3.162 ( 0.000 0.188 0.000) 0.188 3.229 ( 0.000 -0.478 0.000) 0.478 3.315 ( 0.000 0.835 0.000) 0.835 3.408 ( 0.000 1.514 0.000) 1.514 3.445 ( 0.000 -3.123 0.000) 3.123 3.452 ( 0.000 -0.252 0.000) 0.252 3.560 ( 0.000 1.605 0.000) 1.605 3.603 ( 0.000 4.143 0.000) 4.143 3.748 ( 0.000 -3.296 0.000) 3.296 3.771 ( 0.000 -0.584 0.000) 0.584 3.849 ( 0.000 2.074 0.000) 2.074 3.951 ( 0.000 -2.691 0.000) 2.691 3.977 ( 0.000 9.870 0.000) 9.870 4.151 ( 0.000 -6.958 0.000) 6.958 4.200 ( 0.000 -4.896 0.000) 4.896 4.356 ( 0.000 3.843 0.000) 3.843 4.520 ( 0.000 4.198 0.000) 4.198 4.586 ( 0.000 1.244 0.000) 1.244======================= Grid point 8 (6/60) =======================q-point: ( 0.14 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.252 ( 8.194 3.184 3.943) 9.635 0.310 ( 0.753 13.282 1.942) 13.444 0.510 ( 1.122 18.743 1.551) 18.841 0.649 ( 0.606 7.658 -0.283) 7.687 0.688 ( 3.107 3.999 -3.042) 5.908 0.861 ( 0.822 3.610 0.984) 3.831 0.943 ( -0.115 15.225 -1.028) 15.260 1.037 ( -1.212 -5.425 -0.544) 5.585 1.213 ( -0.169 -6.185 1.178) 6.299 1.399 ( 0.615 -2.236 -0.940) 2.503 1.409 ( -0.288 -2.589 1.826) 3.181 1.496 ( 1.491 -3.030 -3.113) 4.593 1.515 ( -1.086 -8.999 3.171) 9.603 1.565 ( -0.855 -5.409 0.454) 5.495 1.590 ( 0.837 -3.533 -0.754) 3.708 1.617 ( -0.032 0.524 -0.155) 0.547 1.663 ( 0.734 2.952 -1.765) 3.517 1.862 ( -1.252 1.698 0.380) 2.144 1.880 ( 0.410 3.749 -2.135) 4.334 1.904 ( -0.141 1.680 0.738) 1.840 1.991 ( 0.261 2.278 -1.222) 2.599 2.010 ( -1.131 0.427 1.270) 1.753 2.060 ( -0.931 3.911 0.829) 4.105 2.114 ( 0.604 -1.281 0.154) 1.425 2.189 ( 0.218 -1.738 -0.652) 1.869 2.226 ( -0.312 -3.139 -0.072) 3.155 2.298 ( -1.172 -1.328 1.830) 2.547 2.305 ( -0.452 0.737 -0.531) 1.014 2.372 ( 0.160 -5.317 -0.124) 5.321 2.379 ( -0.003 -2.415 -1.132) 2.667 2.541 ( 0.191 0.901 0.460) 1.030 2.560 ( 0.042 1.697 0.243) 1.714 2.583 ( -0.599 -1.313 -0.200) 1.457 2.674 ( -0.211 -1.043 -1.270) 1.656 2.693 ( -0.130 1.106 0.006) 1.113 2.752 ( 0.540 1.015 -0.079) 1.152 2.833 ( 0.108 3.937 0.267) 3.947 2.875 ( -0.150 -2.459 0.247) 2.476 2.906 ( -0.702 1.257 -0.111) 1.444 2.917 ( -1.176 0.543 0.609) 1.431 3.034 ( 0.064 3.643 -0.398) 3.665 3.107 ( -0.509 -3.617 0.186) 3.657 3.162 ( -0.080 0.286 0.199) 0.358 3.222 ( -0.549 0.238 -0.316) 0.677 3.309 ( -0.412 1.486 -0.127) 1.547 3.402 ( -0.367 1.710 -0.304) 1.775 3.446 ( 0.125 -3.043 -0.017) 3.046 3.458 ( 0.515 -0.148 0.130) 0.552 3.562 ( 0.297 1.600 -0.256) 1.648 3.594 ( -1.265 4.076 0.702) 4.325 3.745 ( -0.778 -2.842 0.855) 3.069 3.770 ( -0.346 -0.431 0.108) 0.563 3.816 ( -2.528 2.659 -1.529) 3.974 3.958 ( -0.039 5.514 -0.651) 5.552 3.979 ( 0.946 2.107 -0.491) 2.361 4.081 ( -6.157 10.245 -3.511) 12.458 4.143 ( -2.699 -4.809 1.466) 5.706 4.347 ( 0.561 3.840 -2.495) 4.614 4.447 ( -5.175 2.498 0.468) 5.765 4.521 ( -1.504 1.449 0.174) 2.095======================= Grid point 9 (7/60) =======================q-point: ( 0.29 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.345 ( 0.999 11.510 2.240) 11.768 0.422 ( 6.636 3.387 3.581) 8.266 0.546 ( 1.081 13.512 1.500) 13.638 0.670 ( 1.714 8.665 -0.396) 8.841 0.717 ( 2.744 3.860 -3.465) 5.868 0.882 ( 0.388 2.639 0.786) 2.781 0.931 ( -0.153 15.700 -1.180) 15.745 1.014 ( -0.610 -4.216 -0.461) 4.285 1.217 ( -0.610 -6.060 1.367) 6.242 1.406 ( 0.751 -2.088 -0.472) 2.268 1.419 ( -0.188 -2.758 1.529) 3.159 1.499 ( 1.813 -3.918 -3.536) 5.580 1.519 ( -1.534 -8.704 3.808) 9.623 1.553 ( -0.547 -3.818 -0.159) 3.860 1.598 ( 0.588 -3.048 -0.532) 3.150 1.617 ( 0.119 0.263 -0.060) 0.295 1.662 ( 0.953 3.201 -2.148) 3.971 1.841 ( -1.288 1.671 0.302) 2.131 1.868 ( 0.308 3.591 -2.267) 4.258 1.906 ( -0.287 1.800 0.681) 1.946 1.986 ( 0.473 1.784 -1.342) 2.282 2.002 ( -1.156 0.930 1.764) 2.305 2.047 ( -1.010 3.645 0.542) 3.821 2.124 ( 0.324 -1.722 0.219) 1.766 2.190 ( 0.395 -2.032 -0.628) 2.164 2.218 ( -0.445 -3.096 -0.189) 3.134 2.288 ( -1.163 0.347 1.445) 1.887 2.295 ( -0.467 -0.264 -0.107) 0.547 2.364 ( -0.389 -2.789 -0.752) 2.914 2.381 ( 0.668 -5.409 -0.428) 5.467 2.548 ( 0.017 0.894 0.604) 1.080 2.563 ( -0.222 1.115 0.682) 1.326 2.570 ( -0.272 -0.595 -0.758) 1.002 2.658 ( 0.016 -1.569 -1.830) 2.411 2.691 ( -0.122 1.037 0.078) 1.047 2.764 ( 0.471 0.725 0.543) 1.021 2.832 ( -0.651 5.663 0.745) 5.749 2.875 ( 0.082 -1.731 -0.240) 1.750 2.892 ( -0.272 4.190 0.186) 4.203 2.913 ( -0.270 -3.487 0.625) 3.553 3.032 ( 0.012 3.728 -0.260) 3.737 3.097 ( -0.653 -2.576 0.154) 2.662 3.162 ( -0.221 0.488 0.434) 0.689 3.208 ( -0.543 1.075 -0.492) 1.301 3.302 ( -0.203 2.161 -0.223) 2.182 3.395 ( -0.168 1.313 -0.110) 1.328 3.449 ( 0.253 -2.995 -0.158) 3.009 3.470 ( 0.574 0.427 0.348) 0.796 3.563 ( 0.417 2.105 -1.477) 2.605 3.574 ( -1.642 2.845 1.738) 3.716 3.725 ( -2.099 2.641 1.234) 3.592 3.752 ( 0.203 -1.717 -2.331) 2.902 3.787 ( -0.378 0.004 0.726) 0.818 3.940 ( -0.659 12.666 -0.364) 12.689 3.981 ( -0.186 -0.863 -2.363) 2.523 4.019 ( -0.102 7.311 -0.205) 7.315 4.113 ( -2.065 -4.612 2.370) 5.581 4.341 ( 0.220 2.655 -1.054) 2.865 4.396 ( -2.469 -0.014 1.496) 2.887 4.501 ( -0.828 -0.419 0.242) 0.959======================= Grid point 10 (8/60) =======================q-point: ( 0.43 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.373 ( 0.483 10.300 0.971) 10.357 0.531 ( 2.532 11.289 1.386) 11.652 0.570 ( 0.654 3.187 0.892) 3.373 0.691 ( 0.538 10.839 -0.165) 10.853 0.730 ( 1.146 1.719 -1.752) 2.709 0.886 ( -0.222 0.955 0.173) 0.996 0.923 ( 0.004 16.739 -0.500) 16.747 1.009 ( 0.090 -2.459 -0.101) 2.462 1.215 ( -0.389 -6.261 0.595) 6.301 1.415 ( 0.443 -1.206 -0.198) 1.300 1.425 ( -0.160 -3.336 0.668) 3.405 1.502 ( 0.721 -4.375 -1.522) 4.688 1.522 ( -0.620 -9.091 1.601) 9.252 1.545 ( -0.162 -2.857 -0.104) 2.863 1.603 ( 0.221 -2.198 -0.185) 2.216 1.619 ( 0.044 -0.232 0.042) 0.240 1.662 ( 0.448 3.514 -0.979) 3.675 1.825 ( -0.525 1.462 0.153) 1.561 1.858 ( 0.106 3.613 -1.017) 3.755 1.906 ( -0.148 1.825 0.260) 1.849 1.988 ( 0.608 0.500 -0.885) 1.184 1.996 ( -0.807 1.898 1.161) 2.367 2.035 ( -0.478 3.748 0.122) 3.780 2.129 ( 0.037 -2.182 0.103) 2.185 2.192 ( 0.214 -2.305 -0.224) 2.325 2.210 ( -0.175 -3.139 -0.128) 3.146 2.283 ( -0.417 0.888 0.838) 1.290 2.286 ( -0.223 -0.414 -0.324) 0.571 2.354 ( -0.170 -3.551 -0.267) 3.565 2.389 ( 0.322 -5.098 -0.128) 5.109 2.550 ( -0.255 -0.506 0.488) 0.748 2.561 ( 0.010 0.815 -0.186) 0.836 2.566 ( 0.015 1.344 -0.130) 1.350 2.649 ( 0.104 -2.630 -0.776) 2.744 2.690 ( -0.071 1.186 0.071) 1.190 2.772 ( 0.030 0.776 0.317) 0.839 2.827 ( -0.329 6.355 0.439) 6.378 2.874 ( 0.096 -1.490 -0.251) 1.514 2.895 ( 0.203 2.741 0.024) 2.749 2.913 ( -0.166 -3.488 0.349) 3.509 3.031 ( 0.002 3.775 -0.057) 3.776 3.089 ( -0.296 -1.711 0.032) 1.737 3.162 ( -0.108 0.564 0.337) 0.666 3.197 ( -0.204 1.371 -0.339) 1.427 3.299 ( -0.028 2.356 -0.108) 2.359 3.394 ( -0.010 0.863 0.010) 0.863 3.452 ( 0.130 -2.993 -0.091) 2.997 3.480 ( 0.221 0.979 0.183) 1.021 3.554 ( -0.182 2.282 -0.407) 2.325 3.569 ( -0.248 1.492 0.496) 1.592 3.709 ( -0.460 3.992 0.468) 4.045 3.742 ( 0.024 -3.331 -0.791) 3.424 3.790 ( -0.067 -0.581 0.417) 0.718 3.936 ( 0.134 10.441 0.346) 10.448 3.953 ( -0.779 0.111 -1.454) 1.653 4.020 ( 0.080 9.157 -0.096) 9.158 4.106 ( -0.478 -6.190 1.063) 6.299 4.336 ( -0.113 1.905 -0.297) 1.931 4.373 ( -0.938 1.395 0.662) 1.807 4.495 ( -0.152 -1.995 0.109) 2.004======================= Grid point 14 (9/60) =======================q-point: ( 0.00 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.320 ( 0.000 11.436 0.000) 11.436 0.585 ( 0.000 13.523 0.000) 13.523 0.700 ( 0.000 2.977 0.000) 2.977 0.705 ( 0.000 2.949 0.000) 2.949 0.806 ( 0.000 -4.949 0.000) 4.949 0.955 ( 0.000 1.261 0.000) 1.261 1.033 ( 0.000 13.878 0.000) 13.878 1.115 ( 0.000 -2.600 0.000) 2.600 1.241 ( 0.000 -10.978 0.000) 10.978 1.309 ( 0.000 5.878 0.000) 5.878 1.317 ( 0.000 -4.474 0.000) 4.474 1.368 ( 0.000 5.730 0.000) 5.730 1.407 ( 0.000 -6.301 0.000) 6.301 1.463 ( 0.000 -0.112 0.000) 0.112 1.528 ( 0.000 -1.589 0.000) 1.589 1.679 ( 0.000 4.624 0.000) 4.624 1.771 ( 0.000 5.954 0.000) 5.954 1.884 ( 0.000 -1.111 0.000) 1.111 1.903 ( 0.000 -1.714 0.000) 1.714 1.955 ( 0.000 1.753 0.000) 1.753 2.001 ( 0.000 -1.400 0.000) 1.400 2.024 ( 0.000 -0.592 0.000) 0.592 2.049 ( 0.000 -3.026 0.000) 3.026 2.109 ( 0.000 -4.383 0.000) 4.383 2.138 ( 0.000 -3.071 0.000) 3.071 2.153 ( 0.000 -1.705 0.000) 1.705 2.241 ( 0.000 -0.578 0.000) 0.578 2.280 ( 0.000 -1.085 0.000) 1.085 2.346 ( 0.000 0.756 0.000) 0.756 2.379 ( 0.000 -1.104 0.000) 1.104 2.556 ( 0.000 -0.757 0.000) 0.757 2.566 ( 0.000 2.085 0.000) 2.085 2.605 ( 0.000 1.623 0.000) 1.623 2.635 ( 0.000 -2.919 0.000) 2.919 2.710 ( 0.000 0.958 0.000) 0.958 2.767 ( 0.000 0.993 0.000) 0.993 2.806 ( 0.000 -2.167 0.000) 2.167 2.835 ( 0.000 -2.705 0.000) 2.705 2.930 ( 0.000 3.462 0.000) 3.462 3.013 ( 0.000 2.406 0.000) 2.406 3.062 ( 0.000 -0.240 0.000) 0.240 3.091 ( 0.000 1.427 0.000) 1.427 3.154 ( 0.000 -0.566 0.000) 0.566 3.199 ( 0.000 -2.493 0.000) 2.493 3.276 ( 0.000 -0.833 0.000) 0.833 3.371 ( 0.000 -3.735 0.000) 3.735 3.472 ( 0.000 4.806 0.000) 4.806 3.567 ( 0.000 7.071 0.000) 7.071 3.591 ( 0.000 1.047 0.000) 1.047 3.685 ( 0.000 -2.461 0.000) 2.461 3.710 ( 0.000 5.635 0.000) 5.635 3.762 ( 0.000 0.469 0.000) 0.469 3.822 ( 0.000 -1.557 0.000) 1.557 3.866 ( 0.000 -4.927 0.000) 4.927 3.995 ( 0.000 -7.609 0.000) 7.609 4.057 ( 0.000 -8.466 0.000) 8.466 4.233 ( 0.000 11.433 0.000) 11.433 4.428 ( 0.000 1.926 0.000) 1.926 4.591 ( 0.000 2.450 0.000) 2.450 4.612 ( 0.000 1.045 0.000) 1.045======================= Grid point 15 (10/60) =======================q-point: ( 0.14 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.370 ( 4.225 8.459 1.582) 9.587 0.588 ( -0.080 13.001 1.080) 13.046 0.696 ( 0.745 2.654 -1.730) 3.254 0.723 ( 1.408 3.217 0.041) 3.512 0.803 ( -0.286 -5.241 -0.168) 5.252 0.967 ( 1.169 1.656 0.228) 2.040 1.041 ( 0.409 13.912 0.980) 13.952 1.116 ( 0.578 -2.339 -1.157) 2.673 1.242 ( -0.561 -10.507 1.397) 10.614 1.304 ( 0.043 6.313 -0.836) 6.368 1.328 ( 1.031 -4.305 -0.272) 4.435 1.365 ( 0.053 4.030 -0.687) 4.089 1.405 ( -0.425 -6.233 0.461) 6.264 1.471 ( 0.809 0.757 0.177) 1.122 1.534 ( 0.527 -1.552 0.341) 1.675 1.679 ( -0.040 4.549 0.018) 4.549 1.770 ( 0.200 5.878 -0.642) 5.916 1.878 ( -0.673 -0.658 -0.208) 0.964 1.902 ( -0.285 -2.173 0.550) 2.260 1.949 ( -0.339 1.736 -0.632) 1.878 1.996 ( -0.271 -1.128 -0.442) 1.241 2.023 ( 0.186 -0.575 -0.503) 0.786 2.052 ( -0.036 -2.994 0.675) 3.070 2.105 ( -0.515 -4.263 0.050) 4.295 2.133 ( -0.483 -3.086 0.169) 3.128 2.151 ( -0.057 -2.200 -0.455) 2.247 2.235 ( -0.670 -0.658 0.168) 0.954 2.279 ( -0.005 -1.123 -0.175) 1.136 2.346 ( 0.076 0.729 0.070) 0.736 2.373 ( -0.487 -0.705 -0.351) 0.926 2.554 ( -0.231 -0.302 -0.284) 0.474 2.567 ( -0.673 1.678 2.079) 2.755 2.605 ( -0.151 1.539 0.146) 1.554 2.632 ( 0.571 -2.574 -2.242) 3.461 2.707 ( -0.430 0.895 0.589) 1.154 2.774 ( 0.756 0.989 -0.296) 1.279 2.808 ( -0.208 -2.303 0.963) 2.505 2.834 ( 0.147 -2.853 -0.455) 2.893 2.929 ( -0.102 3.391 0.005) 3.393 3.007 ( -0.687 2.741 0.111) 2.827 3.066 ( 0.240 -0.025 0.417) 0.482 3.090 ( 0.020 1.513 -0.095) 1.516 3.157 ( 0.118 -0.526 0.243) 0.591 3.200 ( 0.130 -2.414 -0.274) 2.433 3.277 ( -0.118 -0.683 0.454) 0.828 3.373 ( 0.140 -3.708 0.060) 3.712 3.466 ( -0.378 4.814 -0.446) 4.849 3.576 ( 0.574 6.911 0.611) 6.962 3.592 ( 0.069 0.926 -0.049) 0.930 3.683 ( -0.077 -2.089 -0.327) 2.116 3.702 ( -0.930 5.345 0.018) 5.426 3.761 ( -0.245 0.153 0.375) 0.473 3.808 ( -0.977 -0.462 -0.542) 1.209 3.881 ( 1.553 -5.288 -0.416) 5.527 3.972 ( -1.826 -6.817 -1.038) 7.133 4.079 ( 1.974 -7.480 0.584) 7.758 4.237 ( -0.223 10.896 1.186) 10.962 4.424 ( 0.272 2.121 -1.751) 2.764 4.528 ( -7.257 4.257 -0.846) 8.456 4.573 ( -1.904 1.996 0.201) 2.766======================= Grid point 16 (11/60) =======================q-point: ( 0.29 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.473 ( 4.928 3.904 1.867) 6.559 0.599 ( 0.012 11.983 1.553) 12.083 0.695 ( 0.591 1.817 -1.904) 2.697 0.751 ( 1.854 3.270 -0.825) 3.848 0.796 ( -0.410 -4.223 0.288) 4.253 0.995 ( 1.496 1.986 0.123) 2.489 1.059 ( 0.525 13.587 0.930) 13.629 1.116 ( 0.498 -1.995 -1.157) 2.359 1.242 ( -0.646 -8.909 1.433) 9.047 1.297 ( -0.321 7.191 -0.100) 7.199 1.347 ( 1.285 -3.820 -0.426) 4.052 1.363 ( 0.715 0.615 -1.495) 1.768 1.398 ( -0.820 -6.240 0.692) 6.332 1.490 ( 0.894 2.258 0.386) 2.459 1.549 ( 0.713 -1.482 0.338) 1.679 1.679 ( 0.041 4.370 0.021) 4.370 1.769 ( 0.263 5.650 -0.805) 5.713 1.859 ( -0.984 -0.223 -0.378) 1.077 1.902 ( -0.183 -2.545 0.573) 2.615 1.934 ( -0.543 1.691 -0.815) 1.954 1.987 ( -0.270 -0.757 -0.563) 0.982 2.025 ( 0.350 -0.279 -0.335) 0.560 2.057 ( -0.222 -3.070 0.983) 3.231 2.091 ( -0.806 -3.943 -0.270) 4.034 2.126 ( -0.400 -3.420 0.030) 3.443 2.144 ( -0.182 -2.860 -0.589) 2.925 2.223 ( -0.805 -0.996 0.307) 1.317 2.277 ( -0.047 -1.110 -0.143) 1.120 2.351 ( 0.322 0.574 0.153) 0.676 2.359 ( -0.657 0.176 -0.421) 0.800 2.544 ( -0.657 0.451 0.056) 0.799 2.575 ( -0.666 0.922 2.780) 3.004 2.603 ( -0.206 1.342 0.173) 1.368 2.620 ( 0.752 -1.847 -3.522) 4.047 2.707 ( -0.225 0.930 0.793) 1.242 2.784 ( 0.381 0.704 -0.211) 0.828 2.813 ( -0.198 -2.501 1.262) 2.809 2.832 ( 0.069 -3.173 -0.637) 3.237 2.928 ( -0.041 3.323 -0.062) 3.324 2.994 ( -0.694 3.328 0.074) 3.400 3.076 ( 0.373 0.392 0.525) 0.754 3.090 ( 0.052 1.707 -0.060) 1.709 3.161 ( 0.014 -0.409 0.323) 0.522 3.199 ( 0.111 -2.181 -0.446) 2.229 3.279 ( -0.143 -0.385 0.559) 0.694 3.377 ( 0.188 -3.677 0.043) 3.682 3.453 ( -0.512 4.682 -0.535) 4.740 3.591 ( -0.571 0.942 1.433) 1.807 3.595 ( 1.253 5.896 -0.632) 6.061 3.671 ( -1.192 3.359 -0.591) 3.613 3.683 ( -0.587 -0.246 -0.257) 0.686 3.757 ( -0.491 0.189 0.270) 0.591 3.794 ( 0.044 2.264 -0.083) 2.266 3.890 ( -0.313 -5.563 -2.375) 6.057 3.943 ( -0.026 -6.300 0.557) 6.325 4.129 ( 2.733 -5.081 0.870) 5.834 4.240 ( -0.570 10.280 1.399) 10.390 4.373 ( -3.654 6.158 -5.399) 8.968 4.430 ( -2.766 2.447 3.296) 4.950 4.535 ( -2.208 1.111 0.334) 2.494======================= Grid point 17 (12/60) =======================q-point: ( 0.43 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.554 ( 2.278 1.266 0.631) 2.682 0.611 ( 0.074 11.433 1.134) 11.490 0.687 ( 0.039 0.608 -1.038) 1.203 0.772 ( 0.888 3.208 -0.513) 3.368 0.794 ( -0.134 -2.495 0.275) 2.514 1.016 ( 0.678 2.020 -0.063) 2.132 1.070 ( 0.179 13.777 0.263) 13.780 1.115 ( 0.038 -2.653 -0.335) 2.674 1.241 ( -0.347 -6.381 0.599) 6.418 1.293 ( -0.099 6.315 -0.021) 6.316 1.362 ( 0.118 -3.100 0.826) 3.210 1.366 ( 1.026 -1.347 -1.935) 2.571 1.390 ( -0.529 -6.323 0.586) 6.372 1.505 ( 0.348 3.230 0.242) 3.258 1.562 ( 0.350 -1.433 0.122) 1.480 1.680 ( 0.030 4.223 -0.008) 4.223 1.767 ( 0.125 5.414 -0.361) 5.427 1.842 ( -0.449 -0.067 -0.215) 0.503 1.904 ( -0.002 -2.774 0.217) 2.783 1.921 ( -0.320 1.870 -0.359) 1.931 1.980 ( -0.100 -0.654 -0.261) 0.712 2.028 ( 0.182 0.146 -0.052) 0.239 2.060 ( -0.189 -3.412 0.665) 3.482 2.076 ( -0.392 -3.523 -0.425) 3.570 2.121 ( -0.130 -3.845 -0.034) 3.847 2.137 ( -0.092 -3.128 -0.275) 3.141 2.214 ( -0.350 -1.360 0.168) 1.414 2.276 ( -0.022 -1.061 -0.035) 1.061 2.347 ( -0.304 0.885 -0.177) 0.952 2.358 ( 0.214 0.361 0.093) 0.429 2.535 ( -0.313 0.614 0.045) 0.691 2.585 ( -0.628 0.835 2.440) 2.655 2.601 ( -0.071 0.909 -0.058) 0.913 2.606 ( 0.601 -1.229 -2.680) 3.009 2.710 ( 0.016 1.120 0.357) 1.175 2.785 ( -0.036 0.281 -0.045) 0.287 2.819 ( -0.104 -2.591 0.806) 2.716 2.828 ( 0.000 -3.380 -0.515) 3.419 2.927 ( 0.020 3.338 -0.086) 3.339 2.986 ( -0.257 3.625 0.016) 3.634 3.085 ( 0.201 0.690 0.216) 0.751 3.091 ( 0.015 1.858 0.013) 1.858 3.163 ( -0.014 -0.324 0.171) 0.367 3.197 ( 0.028 -1.940 -0.250) 1.956 3.280 ( -0.061 -0.184 0.245) 0.313 3.379 ( 0.088 -3.681 0.006) 3.682 3.443 ( -0.224 4.387 -0.222) 4.399 3.591 ( -0.090 0.228 0.176) 0.302 3.609 ( 0.348 5.207 0.275) 5.226 3.647 ( -0.712 6.166 -0.136) 6.209 3.673 ( -0.197 -2.608 -0.512) 2.665 3.752 ( -0.251 0.630 0.152) 0.695 3.802 ( 0.380 4.203 0.197) 4.225 3.858 ( -0.692 -4.919 -1.124) 5.094 3.958 ( 0.521 -7.347 0.236) 7.369 4.188 ( 3.017 -2.458 0.842) 3.981 4.236 ( -1.277 7.461 0.927) 7.626 4.279 ( -2.606 8.177 -2.083) 8.831 4.418 ( -0.646 1.832 0.634) 2.043 4.508 ( -0.853 0.427 0.191) 0.973======================= Grid point 21 (13/60) =======================q-point: ( 0.00 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.574 ( 0.000 -12.218 0.000) 12.218 0.574 ( 0.000 12.218 0.000) 12.218 0.732 ( 0.000 -2.019 0.000) 2.019 0.732 ( 0.000 2.019 0.000) 2.019 0.888 ( 0.000 -11.860 0.000) 11.860 0.888 ( 0.000 11.860 0.000) 11.860 1.079 ( 0.000 -0.843 0.000) 0.843 1.079 ( 0.000 0.843 0.000) 0.843 1.237 ( 0.000 -4.720 0.000) 4.720 1.237 ( 0.000 4.720 0.000) 4.720 1.302 ( 0.000 -1.422 0.000) 1.422 1.302 ( 0.000 1.422 0.000) 1.422 1.475 ( 0.000 -4.159 0.000) 4.159 1.475 ( 0.000 4.159 0.000) 4.159 1.727 ( 0.000 -14.565 0.000) 14.565 1.727 ( 0.000 14.565 0.000) 14.565 1.805 ( 0.000 -6.571 0.000) 6.571 1.805 ( 0.000 6.571 0.000) 6.571 1.895 ( 0.000 -5.533 0.000) 5.533 1.895 ( 0.000 5.533 0.000) 5.533 1.997 ( 0.000 -0.347 0.000) 0.347 1.997 ( 0.000 0.347 0.000) 0.347 2.042 ( 0.000 -1.500 0.000) 1.500 2.042 ( 0.000 1.500 0.000) 1.500 2.109 ( 0.000 -1.200 0.000) 1.200 2.109 ( 0.000 1.200 0.000) 1.200 2.263 ( 0.000 -1.041 0.000) 1.041 2.263 ( 0.000 1.041 0.000) 1.041 2.356 ( 0.000 -0.445 0.000) 0.445 2.356 ( 0.000 0.445 0.000) 0.445 2.577 ( 0.000 -2.372 0.000) 2.372 2.577 ( 0.000 2.372 0.000) 2.372 2.609 ( 0.000 -1.306 0.000) 1.306 2.609 ( 0.000 1.306 0.000) 1.306 2.758 ( 0.000 -3.633 0.000) 3.633 2.758 ( 0.000 3.633 0.000) 3.633 2.783 ( 0.000 -0.568 0.000) 0.568 2.783 ( 0.000 0.568 0.000) 0.568 3.004 ( 0.000 -2.894 0.000) 2.894 3.004 ( 0.000 2.894 0.000) 2.894 3.083 ( 0.000 -1.573 0.000) 1.573 3.083 ( 0.000 1.573 0.000) 1.573 3.160 ( 0.000 -1.100 0.000) 1.100 3.160 ( 0.000 1.100 0.000) 1.100 3.301 ( 0.000 -2.742 0.000) 2.742 3.301 ( 0.000 2.742 0.000) 2.742 3.569 ( 0.000 -3.626 0.000) 3.626 3.569 ( 0.000 3.626 0.000) 3.626 3.656 ( 0.000 -1.097 0.000) 1.097 3.656 ( 0.000 1.097 0.000) 1.097 3.779 ( 0.000 -2.785 0.000) 2.785 3.779 ( 0.000 2.785 0.000) 2.785 3.849 ( 0.000 -6.238 0.000) 6.238 3.849 ( 0.000 6.238 0.000) 6.238 3.877 ( 0.000 -7.770 0.000) 7.770 3.877 ( 0.000 7.770 0.000) 7.770 4.403 ( 0.000 -4.690 0.000) 4.690 4.403 ( 0.000 4.690 0.000) 4.690 4.620 ( 0.000 -0.431 0.000) 0.431 4.620 ( 0.000 0.431 0.000) 0.431======================= Grid point 23 (14/60) =======================q-point: ( 0.14 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.578 ( 0.762 -10.645 -0.465) 10.682 0.578 ( 0.762 10.645 -0.465) 10.682 0.740 ( 0.517 -1.791 0.697) 1.990 0.740 ( 0.517 1.791 0.697) 1.990 0.894 ( 0.654 -11.680 -0.124) 11.699 0.894 ( 0.654 11.680 -0.124) 11.699 1.085 ( 0.361 -0.530 0.450) 0.784 1.085 ( 0.361 0.530 0.450) 0.784 1.242 ( 1.023 -4.982 -1.075) 5.198 1.242 ( 1.023 4.982 -1.075) 5.198 1.304 ( 0.026 -1.357 0.326) 1.396 1.304 ( 0.026 1.357 0.326) 1.396 1.479 ( 0.475 -4.405 0.042) 4.430 1.479 ( 0.475 4.405 0.042) 4.430 1.726 ( -0.397 -14.181 0.760) 14.206 1.726 ( -0.397 14.181 0.760) 14.206 1.801 ( -0.408 -6.287 0.030) 6.300 1.801 ( -0.408 6.287 0.030) 6.300 1.894 ( 0.145 -5.420 -0.636) 5.459 1.894 ( 0.145 5.420 -0.636) 5.459 1.996 ( -0.001 -0.465 -0.227) 0.517 1.996 ( -0.001 0.465 -0.227) 0.517 2.038 ( -0.285 -1.327 -0.213) 1.374 2.038 ( -0.285 1.327 -0.213) 1.374 2.104 ( -0.387 -1.165 -0.305) 1.265 2.104 ( -0.387 1.165 -0.305) 1.265 2.259 ( -0.403 -1.238 0.073) 1.304 2.259 ( -0.403 1.238 0.073) 1.304 2.357 ( -0.045 -0.405 0.132) 0.428 2.357 ( -0.045 0.405 0.132) 0.428 2.576 ( -0.351 -2.027 0.643) 2.155 2.576 ( -0.351 2.027 0.643) 2.155 2.608 ( 0.151 -1.099 -0.460) 1.200 2.608 ( 0.151 1.099 -0.460) 1.200 2.753 ( -0.662 -3.414 0.663) 3.540 2.753 ( -0.662 3.414 0.663) 3.540 2.789 ( 0.594 -0.606 -0.359) 0.922 2.789 ( 0.594 0.606 -0.359) 0.922 3.002 ( -0.099 -2.797 -0.310) 2.816 3.002 ( -0.099 2.797 -0.310) 2.816 3.087 ( 0.199 -1.398 0.407) 1.469 3.087 ( 0.199 1.398 0.407) 1.469 3.161 ( 0.085 -1.046 0.048) 1.051 3.161 ( 0.085 1.046 0.048) 1.051 3.303 ( 0.090 -2.738 0.243) 2.750 3.303 ( 0.090 2.738 0.243) 2.750 3.566 ( -0.458 -3.791 0.185) 3.823 3.566 ( -0.458 3.791 0.185) 3.823 3.655 ( 0.157 -1.009 -0.655) 1.213 3.655 ( 0.157 1.009 -0.655) 1.213 3.782 ( 0.308 -3.077 0.066) 3.093 3.782 ( 0.308 3.077 0.066) 3.093 3.826 ( -1.528 -4.608 -0.414) 4.872 3.826 ( -1.528 4.608 -0.414) 4.872 3.903 ( 2.009 -7.161 0.287) 7.443 3.903 ( 2.009 7.161 0.287) 7.443 4.402 ( -0.081 -4.568 -0.064) 4.569 4.402 ( -0.081 4.568 -0.064) 4.569 4.584 ( -3.448 -1.038 -0.292) 3.613 4.584 ( -3.448 1.038 -0.292) 3.613======================= Grid point 25 (15/60) =======================q-point: ( 0.29 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.594 ( 1.311 -7.202 -0.330) 7.327 0.594 ( 1.311 7.202 -0.330) 7.327 0.757 ( 0.478 -1.840 0.714) 2.031 0.757 ( 0.478 1.840 0.714) 2.031 0.909 ( 1.070 -11.323 -0.161) 11.374 0.909 ( 1.070 11.323 -0.161) 11.374 1.094 ( -0.027 -0.590 0.659) 0.885 1.094 ( -0.027 0.590 0.659) 0.885 1.254 ( 1.303 -5.770 -1.775) 6.175 1.254 ( 1.303 5.770 -1.775) 6.175 1.309 ( 0.068 -0.786 0.796) 1.120 1.309 ( 0.068 0.786 0.796) 1.120 1.491 ( 0.626 -5.096 0.044) 5.134 1.491 ( 0.626 5.096 0.044) 5.134 1.727 ( -0.343 -13.360 1.092) 13.409 1.727 ( -0.343 13.360 1.092) 13.409 1.792 ( -0.499 -5.528 -0.163) 5.553 1.792 ( -0.499 5.528 -0.163) 5.553 1.890 ( 0.096 -5.045 -0.843) 5.116 1.890 ( 0.096 5.045 -0.843) 5.116 1.992 ( -0.107 -0.996 -0.407) 1.081 1.992 ( -0.107 0.996 -0.407) 1.081 2.031 ( -0.261 -0.778 -0.073) 0.824 2.031 ( -0.261 0.778 -0.073) 0.824 2.093 ( -0.505 -1.099 -0.394) 1.272 2.093 ( -0.505 1.099 -0.394) 1.272 2.251 ( -0.457 -1.690 0.046) 1.751 2.251 ( -0.457 1.690 0.046) 1.751 2.357 ( -0.034 -0.118 0.217) 0.249 2.357 ( -0.034 0.118 0.217) 0.249 2.573 ( -0.497 -1.685 0.581) 1.851 2.573 ( -0.497 1.685 0.581) 1.851 2.607 ( 0.075 -0.779 -0.381) 0.870 2.607 ( 0.075 0.779 -0.381) 0.870 2.749 ( -0.339 -3.212 0.698) 3.304 2.749 ( -0.339 3.212 0.698) 3.304 2.794 ( 0.171 -0.424 -0.315) 0.555 2.794 ( 0.171 0.424 -0.315) 0.555 2.997 ( -0.038 -2.565 -0.356) 2.590 2.997 ( -0.038 2.565 -0.356) 2.590 3.095 ( 0.275 -0.983 0.438) 1.111 3.095 ( 0.275 0.983 0.438) 1.111 3.163 ( 0.050 -0.910 0.083) 0.915 3.163 ( 0.050 0.910 0.083) 0.915 3.307 ( 0.112 -2.727 0.261) 2.742 3.307 ( 0.112 2.727 0.261) 2.742 3.556 ( -0.718 -4.209 0.148) 4.272 3.556 ( -0.718 4.209 0.148) 4.272 3.650 ( -0.028 -0.748 -0.887) 1.160 3.650 ( -0.028 0.748 -0.887) 1.160 3.784 ( -1.138 -1.234 1.319) 2.135 3.784 ( -1.138 1.234 1.319) 2.135 3.803 ( 0.465 -3.984 -1.975) 4.471 3.803 ( 0.465 3.984 -1.975) 4.471 3.946 ( 2.086 -9.327 0.753) 9.587 3.946 ( 2.086 9.327 0.753) 9.587 4.399 ( -0.002 -4.226 -0.531) 4.259 4.399 ( -0.002 4.226 -0.531) 4.259 4.511 ( -4.055 -3.667 0.268) 5.474 4.511 ( -4.055 3.667 0.268) 5.474======================= Grid point 27 (16/60) =======================q-point: ( 0.43 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.614 ( 0.753 -4.461 -0.083) 4.524 0.614 ( 0.753 4.461 -0.083) 4.524 0.766 ( 0.135 -2.295 0.306) 2.320 0.766 ( 0.135 2.295 0.306) 2.320 0.924 ( 0.562 -11.091 -0.092) 11.106 0.924 ( 0.562 11.091 -0.092) 11.106 1.095 ( -0.154 -0.962 0.327) 1.027 1.095 ( -0.154 0.962 0.327) 1.027 1.258 ( 0.397 -6.078 -0.872) 6.153 1.258 ( 0.397 6.078 -0.872) 6.153 1.318 ( 0.199 -0.541 0.421) 0.714 1.318 ( 0.199 0.541 0.421) 0.714 1.500 ( 0.285 -5.759 0.017) 5.766 1.500 ( 0.285 5.759 0.017) 5.766 1.730 ( -0.088 -12.925 0.603) 12.940 1.730 ( -0.088 12.925 0.603) 12.940 1.783 ( -0.240 -5.024 -0.207) 5.034 1.783 ( -0.240 5.024 -0.207) 5.034 1.885 ( 0.017 -4.643 -0.400) 4.660 1.885 ( 0.017 4.643 -0.400) 4.660 1.987 ( -0.103 -1.465 -0.234) 1.487 1.987 ( -0.103 1.465 -0.234) 1.487 2.029 ( -0.060 -0.317 0.045) 0.326 2.029 ( -0.060 0.317 0.045) 0.326 2.083 ( -0.242 -1.092 -0.180) 1.133 2.083 ( -0.242 1.092 -0.180) 1.133 2.245 ( -0.189 -2.046 0.006) 2.054 2.245 ( -0.189 2.046 0.006) 2.054 2.358 ( -0.003 -0.355 0.115) 0.373 2.358 ( -0.003 0.355 0.115) 0.373 2.569 ( -0.224 -1.792 0.174) 1.815 2.569 ( -0.224 1.792 0.174) 1.815 2.605 ( -0.012 -0.664 -0.087) 0.670 2.605 ( -0.012 0.664 -0.087) 0.670 2.750 ( -0.044 -2.919 0.287) 2.933 2.750 ( -0.044 2.919 0.287) 2.933 2.792 ( -0.070 -0.411 -0.121) 0.434 2.792 ( -0.070 0.411 -0.121) 0.434 2.995 ( 0.007 -2.370 -0.159) 2.375 2.995 ( 0.007 2.370 -0.159) 2.375 3.102 ( 0.136 -0.624 0.181) 0.664 3.102 ( 0.136 0.624 0.181) 0.664 3.164 ( 0.003 -0.748 0.043) 0.749 3.164 ( 0.003 0.748 0.043) 0.749 3.311 ( 0.051 -2.712 0.102) 2.714 3.311 ( 0.051 2.712 0.102) 2.714 3.546 ( -0.380 -4.563 0.024) 4.579 3.546 ( -0.380 4.563 0.024) 4.579 3.643 ( -0.062 -0.268 -0.393) 0.480 3.643 ( -0.062 0.268 -0.393) 0.480 3.771 ( -0.639 -3.093 0.397) 3.183 3.771 ( -0.639 3.093 0.397) 3.183 3.804 ( 0.467 -6.701 -0.725) 6.756 3.804 ( 0.467 6.701 -0.725) 6.756 3.981 ( 0.971 -10.882 0.438) 10.934 3.981 ( 0.971 10.882 0.438) 10.934 4.394 ( 0.035 -4.287 -0.618) 4.331 4.394 ( 0.035 4.287 -0.618) 4.331 4.458 ( -1.772 -5.534 0.538) 5.836 4.458 ( -1.772 5.534 0.538) 5.836======================= Grid point 49 (17/60) =======================q-point: ( 0.00 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.146 ( 5.400 0.000 8.927) 10.433 0.252 ( -3.719 0.000 12.364) 12.911 0.481 ( -5.082 0.000 15.088) 15.921 0.539 ( 0.731 0.000 -9.381) 9.410 0.567 ( -5.221 0.000 10.599) 11.815 0.765 ( -0.627 0.000 0.708) 0.946 0.826 ( 1.044 0.000 -1.189) 1.582 1.182 ( -3.203 0.000 5.557) 6.414 1.340 ( -0.746 0.000 1.636) 1.798 1.355 ( 3.369 0.000 -7.113) 7.870 1.397 ( 2.024 0.000 -1.943) 2.805 1.440 ( 3.759 0.000 -8.350) 9.157 1.510 ( 0.327 0.000 -2.200) 2.224 1.542 ( 1.236 0.000 -4.174) 4.353 1.561 ( 1.079 0.000 -2.139) 2.396 1.605 ( 1.094 0.000 -2.541) 2.767 1.847 ( -2.738 0.000 4.823) 5.546 1.853 ( -3.477 0.000 4.994) 6.085 1.887 ( -0.539 0.000 2.103) 2.170 1.898 ( -1.889 0.000 1.959) 2.721 1.994 ( -0.790 0.000 0.722) 1.070 2.006 ( -0.100 0.000 0.428) 0.440 2.027 ( 0.676 0.000 0.427) 0.800 2.083 ( 1.682 0.000 -2.985) 3.426 2.183 ( 0.847 0.000 -1.598) 1.809 2.232 ( 1.420 0.000 -2.984) 3.305 2.277 ( -0.378 0.000 0.714) 0.808 2.300 ( 0.043 0.000 0.085) 0.096 2.476 ( -1.017 0.000 1.962) 2.210 2.541 ( -1.500 0.000 1.291) 1.979 2.572 ( -0.267 0.000 -0.472) 0.542 2.589 ( -0.449 0.000 0.889) 0.996 2.607 ( 1.126 0.000 -3.000) 3.204 2.625 ( 1.773 0.000 -3.049) 3.527 2.683 ( -2.526 0.000 2.962) 3.893 2.714 ( -0.087 0.000 1.288) 1.291 2.788 ( -0.514 0.000 2.735) 2.783 2.792 ( -0.440 0.000 1.738) 1.792 2.948 ( 0.288 0.000 -0.289) 0.408 2.954 ( -0.192 0.000 -0.762) 0.786 3.003 ( -0.147 0.000 -2.000) 2.005 3.096 ( 2.648 0.000 -5.027) 5.682 3.193 ( -0.295 0.000 0.551) 0.625 3.195 ( -0.305 0.000 0.619) 0.691 3.246 ( -1.535 0.000 2.062) 2.571 3.357 ( 1.131 0.000 -1.967) 2.269 3.517 ( 0.877 0.000 -1.374) 1.630 3.522 ( -0.296 0.000 -2.044) 2.065 3.568 ( -0.057 0.000 0.136) 0.147 3.586 ( 0.166 0.000 -0.627) 0.648 3.739 ( -0.183 0.000 3.142) 3.147 3.743 ( -1.577 0.000 3.417) 3.763 3.824 ( -0.456 0.000 1.858) 1.913 3.912 ( 0.622 0.000 -1.737) 1.845 4.003 ( 0.025 0.000 2.568) 2.568 4.082 ( -22.482 0.000 -1.403) 22.526 4.250 ( 1.245 0.000 1.080) 1.648 4.343 ( -0.758 0.000 2.405) 2.521 4.355 ( 4.020 0.000 -2.723) 4.855 4.454 ( 3.898 0.000 -2.156) 4.455======================= Grid point 50 (18/60) =======================q-point: ( 0.14 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.299 ( -1.973 0.000 11.280) 11.451 0.352 ( 8.667 0.000 5.614) 10.326 0.508 ( -2.397 0.000 7.972) 8.325 0.511 ( 5.316 0.000 -10.483) 11.754 0.568 ( -6.415 0.000 15.644) 16.909 0.757 ( -1.014 0.000 1.332) 1.674 0.838 ( 1.568 0.000 -1.949) 2.502 1.157 ( -3.966 0.000 5.326) 6.641 1.338 ( -0.955 0.000 1.590) 1.855 1.362 ( 4.032 0.000 -8.186) 9.125 1.420 ( 1.875 0.000 -1.493) 2.397 1.439 ( 3.266 0.000 -7.830) 8.484 1.502 ( 1.114 0.000 -2.928) 3.133 1.531 ( 1.130 0.000 -3.797) 3.961 1.568 ( 1.140 0.000 -1.311) 1.737 1.606 ( 1.392 0.000 -2.815) 3.140 1.833 ( -3.207 0.000 5.626) 6.476 1.836 ( -2.303 0.000 3.875) 4.508 1.869 ( -3.182 0.000 2.989) 4.366 1.897 ( -0.395 0.000 2.102) 2.138 1.987 ( -0.587 0.000 0.750) 0.953 1.999 ( -1.144 0.000 0.995) 1.516 2.038 ( -0.073 0.000 0.607) 0.611 2.098 ( 2.368 0.000 -2.728) 3.613 2.184 ( 0.551 0.000 -1.166) 1.289 2.228 ( 0.960 0.000 -3.304) 3.440 2.274 ( -0.646 0.000 0.959) 1.157 2.298 ( -0.179 0.000 -0.203) 0.270 2.478 ( -0.525 0.000 1.911) 1.982 2.523 ( -1.055 0.000 0.459) 1.150 2.531 ( -3.966 0.000 3.540) 5.316 2.596 ( -0.232 0.000 0.339) 0.411 2.609 ( 1.704 0.000 -2.945) 3.402 2.641 ( 2.238 0.000 -2.264) 3.183 2.653 ( -3.047 0.000 3.512) 4.650 2.716 ( -1.027 0.000 1.609) 1.909 2.800 ( -0.541 0.000 2.399) 2.460 2.803 ( 0.205 0.000 1.138) 1.156 2.938 ( -0.932 0.000 0.095) 0.936 2.949 ( 0.123 0.000 -0.349) 0.370 2.978 ( -0.419 0.000 -1.489) 1.546 3.098 ( 2.139 0.000 -5.238) 5.658 3.189 ( -0.619 0.000 0.542) 0.823 3.191 ( -0.641 0.000 0.627) 0.896 3.233 ( -1.718 0.000 2.349) 2.910 3.361 ( 1.044 0.000 -1.998) 2.254 3.486 ( -1.762 0.000 -0.627) 1.870 3.521 ( 0.665 0.000 -1.204) 1.375 3.569 ( -0.014 0.000 0.195) 0.196 3.587 ( 0.428 0.000 -0.564) 0.708 3.724 ( -5.502 0.000 8.330) 9.982 3.754 ( -0.906 0.000 3.216) 3.341 3.817 ( -6.754 0.000 3.989) 7.844 3.832 ( -0.529 0.000 2.009) 2.077 3.908 ( 0.647 0.000 -1.833) 1.944 4.033 ( -0.651 0.000 3.963) 4.016 4.263 ( -1.033 0.000 1.682) 1.974 4.341 ( -1.368 0.000 2.285) 2.663 4.346 ( -0.444 0.000 -3.687) 3.713 4.485 ( 2.561 0.000 -4.268) 4.977======================= Grid point 51 (19/60) =======================q-point: ( 0.29 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.350 ( -1.901 0.000 9.267) 9.460 0.518 ( 3.667 0.000 3.241) 4.894 0.523 ( -0.246 0.000 5.308) 5.314 0.556 ( 7.533 0.000 -8.363) 11.255 0.579 ( -6.277 0.000 15.386) 16.617 0.752 ( -1.346 0.000 2.814) 3.119 0.846 ( 1.386 0.000 -3.029) 3.331 1.134 ( -3.466 0.000 6.130) 7.042 1.331 ( -0.997 0.000 1.294) 1.634 1.367 ( 4.366 0.000 -9.626) 10.570 1.434 ( 2.748 0.000 -6.904) 7.431 1.436 ( 1.384 0.000 -2.126) 2.536 1.506 ( 1.838 0.000 -2.813) 3.361 1.524 ( 1.108 0.000 -2.803) 3.014 1.579 ( 0.862 0.000 -0.621) 1.062 1.611 ( 1.536 0.000 -2.638) 3.053 1.824 ( -1.804 0.000 2.566) 3.137 1.829 ( -2.017 0.000 5.004) 5.395 1.841 ( -3.055 0.000 4.760) 5.656 1.905 ( -0.910 0.000 2.889) 3.029 1.983 ( -1.518 0.000 1.125) 1.890 1.985 ( -0.180 0.000 0.363) 0.405 2.033 ( -1.004 0.000 0.868) 1.327 2.118 ( 1.949 0.000 -2.641) 3.282 2.187 ( 0.896 0.000 -1.262) 1.548 2.217 ( 0.867 0.000 -3.358) 3.468 2.270 ( -0.797 0.000 1.174) 1.419 2.293 ( -0.246 0.000 -0.054) 0.252 2.485 ( -0.606 0.000 2.105) 2.191 2.501 ( -3.298 0.000 5.374) 6.305 2.515 ( 0.188 0.000 -0.229) 0.297 2.584 ( -1.133 0.000 0.033) 1.134 2.620 ( 2.019 0.000 -2.927) 3.556 2.637 ( -1.540 0.000 2.819) 3.212 2.663 ( 1.703 0.000 -1.575) 2.320 2.705 ( -1.521 0.000 1.727) 2.302 2.805 ( -0.720 0.000 1.642) 1.793 2.814 ( 0.385 0.000 0.103) 0.398 2.929 ( -0.295 0.000 0.321) 0.436 2.947 ( 0.079 0.000 -0.570) 0.576 2.964 ( 0.186 0.000 -1.710) 1.720 3.089 ( 1.803 0.000 -5.791) 6.065 3.181 ( -0.628 0.000 0.511) 0.809 3.184 ( -0.710 0.000 0.606) 0.934 3.225 ( -1.465 0.000 2.913) 3.261 3.362 ( 0.917 0.000 -2.126) 2.315 3.464 ( -0.331 0.000 -0.306) 0.451 3.522 ( 0.572 0.000 -1.473) 1.580 3.570 ( -0.056 0.000 0.255) 0.261 3.591 ( 0.423 0.000 -0.475) 0.636 3.703 ( -4.814 0.000 9.550) 10.695 3.763 ( -0.919 0.000 3.004) 3.142 3.784 ( -0.417 0.000 0.323) 0.528 3.834 ( -0.902 0.000 1.727) 1.949 3.907 ( 0.824 0.000 -1.820) 1.998 4.023 ( -3.030 0.000 2.518) 3.940 4.244 ( -2.015 0.000 0.861) 2.191 4.303 ( -0.775 0.000 -3.315) 3.404 4.335 ( -1.337 0.000 2.272) 2.636 4.491 ( 2.183 0.000 -4.596) 5.088======================= Grid point 52 (20/60) =======================q-point: ( 0.43 0.00 -0.75)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.368 ( -3.633 0.000 7.352) 8.201 0.518 ( -5.123 0.000 9.585) 10.868 0.578 ( -2.317 0.000 5.719) 6.170 0.599 ( -1.093 0.000 4.791) 4.914 0.630 ( 6.155 0.000 -5.326) 8.139 0.752 ( -1.632 0.000 3.879) 4.209 0.843 ( 1.324 0.000 -3.466) 3.711 1.131 ( -2.901 0.000 7.082) 7.654 1.324 ( -0.713 0.000 0.769) 1.048 1.367 ( 4.365 0.000 -9.878) 10.799 1.429 ( 2.715 0.000 -6.513) 7.056 1.436 ( 0.811 0.000 -2.860) 2.973 1.520 ( 2.006 0.000 -2.476) 3.186 1.527 ( 1.243 0.000 -1.946) 2.309 1.585 ( 0.161 0.000 -0.301) 0.342 1.617 ( 1.245 0.000 -2.302) 2.617 1.817 ( -1.079 0.000 2.504) 2.726 1.835 ( -2.371 0.000 5.874) 6.334 1.836 ( -1.044 0.000 3.382) 3.539 1.913 ( -1.324 0.000 4.352) 4.549 1.965 ( -1.232 0.000 0.827) 1.484 1.985 ( 0.219 0.000 -0.627) 0.664 2.020 ( -1.250 0.000 1.322) 1.819 2.123 ( 1.133 0.000 -2.853) 3.070 2.194 ( 1.087 0.000 -1.718) 2.033 2.208 ( 1.126 0.000 -3.138) 3.334 2.265 ( -0.750 0.000 1.171) 1.390 2.290 ( -0.143 0.000 0.270) 0.306 2.484 ( -2.544 0.000 4.835) 5.463 2.496 ( -1.344 0.000 3.451) 3.703 2.526 ( 1.054 0.000 -0.097) 1.059 2.565 ( -0.639 0.000 -0.139) 0.654 2.633 ( 2.004 0.000 -2.914) 3.537 2.639 ( -0.833 0.000 2.667) 2.794 2.672 ( 0.599 0.000 -1.530) 1.643 2.690 ( -1.537 0.000 1.510) 2.155 2.799 ( -1.042 0.000 0.814) 1.322 2.818 ( 0.279 0.000 -0.529) 0.598 2.931 ( 0.098 0.000 0.462) 0.473 2.942 ( 0.054 0.000 -0.835) 0.837 2.956 ( 0.524 0.000 -1.840) 1.913 3.074 ( 1.991 0.000 -6.071) 6.389 3.176 ( -0.371 0.000 0.450) 0.583 3.178 ( -0.430 0.000 0.577) 0.720 3.227 ( -0.980 0.000 3.165) 3.314 3.360 ( 0.814 0.000 -2.231) 2.375 3.464 ( 0.576 0.000 -0.503) 0.765 3.518 ( 0.651 0.000 -2.064) 2.164 3.571 ( -0.106 0.000 0.234) 0.257 3.591 ( 0.017 0.000 -0.440) 0.440 3.695 ( -4.453 0.000 9.035) 10.073 3.763 ( -1.613 0.000 2.241) 2.762 3.789 ( 0.387 0.000 0.686) 0.788 3.828 ( -1.004 0.000 1.391) 1.716 3.908 ( 0.874 0.000 -1.769) 1.973 3.997 ( -0.709 0.000 1.767) 1.904 4.204 ( -2.346 0.000 -1.142) 2.609 4.277 ( 0.797 0.000 -2.508) 2.632 4.328 ( -1.370 0.000 2.183) 2.577 4.492 ( 2.101 0.000 -4.793) 5.233======================= Grid point 53 (21/60) =======================q-point: (-0.43 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.338 ( -5.773 0.000 6.925) 9.016 0.492 ( -8.012 0.000 14.083) 16.203 0.541 ( -4.780 0.000 -0.930) 4.870 0.602 ( -2.835 0.000 6.529) 7.118 0.679 ( 3.007 0.000 -3.664) 4.740 0.755 ( -1.266 0.000 3.293) 3.528 0.840 ( 1.289 0.000 -3.297) 3.540 1.140 ( -2.653 0.000 7.591) 8.041 1.320 ( -0.190 0.000 0.529) 0.562 1.367 ( 3.990 0.000 -9.049) 9.889 1.421 ( 0.310 0.000 -3.179) 3.194 1.428 ( 3.010 0.000 -6.610) 7.263 1.534 ( 1.660 0.000 -2.589) 3.076 1.537 ( 1.472 0.000 -1.830) 2.349 1.580 ( -0.469 0.000 -0.251) 0.532 1.617 ( 0.742 0.000 -2.068) 2.197 1.827 ( -0.637 0.000 3.694) 3.749 1.843 ( -0.351 0.000 1.676) 1.712 1.847 ( -1.558 0.000 5.696) 5.905 1.923 ( -2.141 0.000 5.539) 5.939 1.955 ( -0.420 0.000 0.699) 0.816 1.984 ( 0.381 0.000 -0.680) 0.779 2.013 ( -0.643 0.000 1.091) 1.266 2.115 ( 0.704 0.000 -3.256) 3.332 2.196 ( 0.787 0.000 -2.103) 2.245 2.208 ( 1.483 0.000 -2.949) 3.301 2.263 ( -0.420 0.000 1.177) 1.249 2.291 ( -0.102 0.000 0.469) 0.480 2.476 ( -2.201 0.000 4.332) 4.859 2.499 ( -1.266 0.000 2.841) 3.110 2.546 ( 0.691 0.000 0.665) 0.960 2.564 ( -0.134 0.000 1.729) 1.735 2.642 ( 1.501 0.000 -3.137) 3.478 2.649 ( -0.577 0.000 2.904) 2.961 2.662 ( 0.059 0.000 -2.240) 2.241 2.677 ( -0.874 0.000 0.974) 1.308 2.784 ( -1.175 0.000 0.824) 1.435 2.815 ( -0.216 0.000 -0.405) 0.459 2.937 ( 0.194 0.000 -0.821) 0.844 2.939 ( 0.526 0.000 0.140) 0.544 2.954 ( 0.699 0.000 -1.525) 1.678 3.067 ( 2.551 0.000 -5.847) 6.379 3.176 ( -0.032 0.000 0.488) 0.489 3.178 ( -0.031 0.000 0.521) 0.522 3.238 ( -0.640 0.000 3.028) 3.095 3.356 ( 0.795 0.000 -2.310) 2.443 3.475 ( 0.968 0.000 -0.286) 1.010 3.513 ( 0.893 0.000 -2.594) 2.744 3.571 ( -0.112 0.000 0.241) 0.265 3.587 ( -0.027 0.000 -0.378) 0.379 3.687 ( -4.363 0.000 9.121) 10.111 3.741 ( -2.291 0.000 1.701) 2.853 3.808 ( 0.530 0.000 2.169) 2.233 3.822 ( -0.914 0.000 1.427) 1.695 3.909 ( 0.805 0.000 -1.686) 1.868 4.037 ( 2.921 0.000 2.232) 3.676 4.142 ( -2.490 0.000 -3.011) 3.908 4.294 ( 2.762 0.000 -1.825) 3.310 4.321 ( -1.216 0.000 2.066) 2.397 4.490 ( 1.971 0.000 -4.853) 5.238======================= Grid point 54 (22/60) =======================q-point: (-0.29 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.283 ( -6.818 0.000 8.621) 10.991 0.396 ( -9.453 0.000 -1.786) 9.621 0.465 ( -8.633 0.000 16.920) 18.995 0.598 ( -3.636 0.000 6.942) 7.837 0.675 ( -0.096 0.000 -4.066) 4.067 0.760 ( -0.446 0.000 1.911) 1.962 0.833 ( 0.588 0.000 -2.590) 2.656 1.157 ( -2.037 0.000 7.256) 7.536 1.326 ( 0.151 0.000 0.830) 0.844 1.365 ( 3.177 0.000 -7.707) 8.337 1.400 ( 0.319 0.000 -3.240) 3.256 1.431 ( 3.497 0.000 -7.283) 8.078 1.536 ( 0.723 0.000 -2.347) 2.456 1.548 ( 1.575 0.000 -2.523) 2.974 1.568 ( -0.117 0.000 -0.991) 0.998 1.612 ( 0.537 0.000 -1.981) 2.053 1.848 ( -1.524 0.000 5.551) 5.757 1.851 ( 0.084 0.000 0.817) 0.822 1.869 ( -0.201 0.000 3.807) 3.813 1.920 ( -3.295 0.000 5.717) 6.599 1.963 ( 0.443 0.000 1.352) 1.422 1.991 ( 0.565 0.000 0.231) 0.611 2.011 ( -0.351 0.000 0.419) 0.546 2.100 ( 0.687 0.000 -3.406) 3.474 2.189 ( 0.439 0.000 -2.228) 2.271 2.214 ( 1.800 0.000 -2.854) 3.374 2.269 ( -0.071 0.000 1.089) 1.092 2.293 ( -0.138 0.000 0.591) 0.607 2.481 ( -0.223 0.000 2.601) 2.611 2.496 ( -1.298 0.000 2.877) 3.156 2.557 ( -0.435 0.000 1.465) 1.529 2.583 ( -0.445 0.000 3.684) 3.711 2.634 ( 0.458 0.000 -3.051) 3.085 2.642 ( 0.303 0.000 -3.154) 3.169 2.663 ( -0.690 0.000 3.515) 3.582 2.681 ( 0.676 0.000 0.290) 0.736 2.775 ( -0.989 0.000 1.782) 2.038 2.804 ( -0.882 0.000 0.324) 0.939 2.937 ( 0.436 0.000 -0.554) 0.706 2.953 ( 1.346 0.000 -1.428) 1.962 2.958 ( 0.572 0.000 0.403) 0.700 3.072 ( 2.997 0.000 -5.490) 6.254 3.182 ( 0.204 0.000 0.576) 0.611 3.184 ( 0.231 0.000 0.523) 0.571 3.249 ( -0.720 0.000 2.652) 2.748 3.353 ( 0.914 0.000 -2.277) 2.453 3.496 ( 1.454 0.000 0.171) 1.464 3.510 ( 1.117 0.000 -2.588) 2.819 3.570 ( -0.152 0.000 0.251) 0.293 3.586 ( 0.281 0.000 -0.391) 0.482 3.692 ( -3.161 0.000 9.893) 10.386 3.718 ( -1.666 0.000 1.994) 2.598 3.819 ( -0.792 0.000 1.548) 1.739 3.855 ( 1.387 0.000 7.041) 7.176 3.911 ( 0.817 0.000 -1.492) 1.701 4.068 ( -3.565 0.000 -0.454) 3.594 4.122 ( 5.087 0.000 -0.814) 5.151 4.321 ( -0.681 0.000 2.216) 2.319 4.337 ( 3.335 0.000 -2.029) 3.903 4.484 ( 1.616 0.000 -5.056) 5.307======================= Grid point 55 (23/60) =======================q-point: (-0.14 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.190 ( -11.496 0.000 0.691) 11.517 0.244 ( -5.989 0.000 11.345) 12.829 0.459 ( -7.463 0.000 18.027) 19.511 0.583 ( -4.536 0.000 7.919) 9.126 0.615 ( -1.468 0.000 -6.427) 6.593 0.766 ( -0.277 0.000 0.954) 0.993 0.824 ( 0.361 0.000 -1.511) 1.554 1.179 ( -1.905 0.000 6.412) 6.689 1.336 ( -0.169 0.000 1.512) 1.521 1.358 ( 2.676 0.000 -6.960) 7.456 1.386 ( 1.176 0.000 -2.959) 3.184 1.437 ( 3.884 0.000 -8.055) 8.942 1.524 ( -0.061 0.000 -1.785) 1.786 1.550 ( 1.415 0.000 -3.605) 3.872 1.562 ( 0.796 0.000 -2.166) 2.308 1.607 ( 0.760 0.000 -2.113) 2.245 1.855 ( -2.591 0.000 5.539) 6.115 1.860 ( -0.174 0.000 1.353) 1.364 1.896 ( 0.177 0.000 2.135) 2.142 1.898 ( -3.707 0.000 5.132) 6.331 1.990 ( 0.903 0.000 1.493) 1.744 2.001 ( -0.526 0.000 1.030) 1.156 2.011 ( 0.719 0.000 -0.118) 0.728 2.087 ( 0.852 0.000 -3.245) 3.355 2.181 ( 0.716 0.000 -1.925) 2.053 2.225 ( 1.839 0.000 -2.804) 3.353 2.276 ( -0.088 0.000 0.813) 0.817 2.296 ( 0.010 0.000 0.543) 0.543 2.482 ( -1.400 0.000 2.061) 2.492 2.531 ( 2.901 0.000 0.823) 3.016 2.554 ( -1.250 0.000 1.642) 2.063 2.598 ( -1.051 0.000 2.904) 3.088 2.617 ( 0.564 0.000 -3.124) 3.175 2.627 ( 0.935 0.000 -3.325) 3.454 2.681 ( -0.736 0.000 3.984) 4.051 2.699 ( 0.798 0.000 0.617) 1.009 2.777 ( -0.697 0.000 2.596) 2.688 2.793 ( -0.992 0.000 1.374) 1.695 2.943 ( 0.502 0.000 -0.357) 0.616 2.957 ( 0.604 0.000 -1.282) 1.418 2.989 ( 2.096 0.000 0.055) 2.096 3.085 ( 3.026 0.000 -5.185) 6.003 3.190 ( 0.096 0.000 0.587) 0.595 3.192 ( 0.090 0.000 0.576) 0.583 3.253 ( -1.113 0.000 2.238) 2.500 3.353 ( 1.062 0.000 -2.134) 2.384 3.512 ( 1.126 0.000 -1.998) 2.293 3.523 ( 1.468 0.000 -1.061) 1.812 3.569 ( -0.167 0.000 0.183) 0.248 3.588 ( 0.235 0.000 -0.558) 0.605 3.718 ( -0.373 0.000 2.617) 2.643 3.727 ( -0.848 0.000 6.104) 6.162 3.819 ( -0.571 0.000 1.681) 1.776 3.912 ( 0.783 0.000 -1.590) 1.772 4.011 ( -2.049 0.000 -0.061) 2.050 4.053 ( 11.635 0.000 16.501) 20.191 4.201 ( 3.515 0.000 0.294) 3.527 4.331 ( -0.307 0.000 2.423) 2.442 4.362 ( 1.087 0.000 -4.488) 4.618 4.456 ( -0.450 0.000 -5.242) 5.261======================= Grid point 56 (24/60) =======================q-point: ( 0.00 0.17 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.200 ( 1.694 5.559 7.238) 9.282 0.429 ( -2.208 10.267 9.992) 14.496 0.561 ( 0.544 2.354 -7.459) 7.841 0.609 ( -2.414 9.356 6.460) 11.623 0.751 ( -4.864 12.256 10.346) 16.760 0.854 ( 0.577 4.677 0.309) 4.723 0.881 ( 1.638 9.910 -5.806) 11.602 1.109 ( -3.095 -5.368 5.417) 8.230 1.236 ( 0.547 -2.962 0.992) 3.171 1.331 ( 3.084 -5.711 -6.123) 8.923 1.405 ( 1.061 -3.374 -1.101) 3.704 1.426 ( 0.671 -1.903 -2.898) 3.531 1.503 ( 1.179 -0.342 -2.587) 2.864 1.546 ( 1.147 -1.428 -1.562) 2.408 1.564 ( 1.290 1.270 -4.112) 4.493 1.595 ( 0.366 0.656 -2.123) 2.252 1.715 ( -3.831 -6.476 6.498) 9.942 1.868 ( -0.274 -0.348 -0.196) 0.484 1.895 ( -0.279 0.787 0.586) 1.020 1.927 ( -0.521 1.177 1.243) 1.789 1.997 ( -1.467 1.603 1.777) 2.807 2.038 ( -0.058 1.093 0.832) 1.375 2.069 ( 1.516 0.414 -1.424) 2.121 2.079 ( 0.276 2.026 -1.183) 2.362 2.162 ( 0.195 -0.470 -0.452) 0.681 2.246 ( 0.067 -1.781 0.630) 1.891 2.277 ( 1.054 1.341 -1.971) 2.606 2.325 ( -0.044 1.243 -0.323) 1.285 2.374 ( -0.716 -6.610 0.856) 6.703 2.427 ( -0.920 -6.229 1.811) 6.552 2.539 ( -0.070 -0.642 0.346) 0.733 2.566 ( -0.235 1.425 0.522) 1.536 2.594 ( -0.646 -0.983 0.712) 1.375 2.629 ( 0.897 -0.087 -2.847) 2.987 2.699 ( -0.033 -0.122 0.354) 0.376 2.739 ( 0.178 -0.949 -0.820) 1.267 2.822 ( -0.232 1.740 0.859) 1.954 2.879 ( 0.686 -3.447 -1.019) 3.659 2.919 ( -0.335 3.440 1.361) 3.715 2.953 ( -0.344 3.245 1.290) 3.509 3.035 ( -0.165 2.645 -0.623) 2.723 3.094 ( 1.844 -0.887 -3.440) 4.002 3.148 ( -0.735 -2.697 0.961) 2.956 3.214 ( 0.698 -0.455 -1.492) 1.709 3.324 ( -0.648 2.958 1.238) 3.271 3.390 ( 0.408 2.788 -1.329) 3.115 3.436 ( 0.117 -0.107 -0.470) 0.496 3.453 ( 0.348 -1.276 -0.698) 1.496 3.573 ( -0.803 0.786 2.124) 2.403 3.700 ( 0.245 1.118 0.000) 1.145 3.727 ( -1.895 -1.083 4.228) 4.758 3.789 ( 0.236 -1.025 1.531) 1.857 3.842 ( -1.213 -1.537 0.158) 1.964 3.958 ( -0.232 3.658 -1.251) 3.873 3.979 ( 0.396 2.757 1.517) 3.172 4.115 ( -2.253 -1.765 -4.456) 5.296 4.184 ( -0.680 -4.120 -0.392) 4.194 4.257 ( 2.802 1.835 -4.624) 5.710 4.516 ( -0.151 5.401 -0.066) 5.404 4.553 ( -1.839 6.210 -1.855) 6.737======================= Grid point 57 (25/60) =======================q-point: ( 0.14 0.17 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.340 ( 5.638 2.440 6.408) 8.877 0.483 ( -1.067 9.060 10.140) 13.640 0.539 ( 4.427 2.816 -8.623) 10.094 0.620 ( -1.613 8.307 5.247) 9.957 0.757 ( -3.717 11.832 10.156) 16.030 0.858 ( 1.246 9.675 -4.484) 10.735 0.872 ( 0.980 4.783 -1.211) 5.030 1.090 ( -3.499 -4.644 5.251) 7.834 1.251 ( 0.121 -2.433 0.710) 2.538 1.342 ( 3.199 -5.939 -5.689) 8.824 1.413 ( 1.367 -3.379 -2.943) 4.684 1.417 ( 0.557 -1.896 -1.384) 2.412 1.508 ( 1.641 -0.612 -2.634) 3.163 1.551 ( 1.178 0.619 -3.599) 3.837 1.559 ( 1.449 0.685 -2.300) 2.803 1.587 ( 0.702 0.038 -2.088) 2.203 1.702 ( -3.510 -6.192 6.988) 9.974 1.854 ( -0.942 0.252 -0.266) 1.011 1.895 ( -0.546 0.424 1.381) 1.544 1.928 ( -0.866 1.839 1.580) 2.575 1.985 ( -0.878 0.965 1.135) 1.730 2.041 ( -0.489 0.788 1.023) 1.381 2.069 ( -0.682 3.920 -0.465) 4.006 2.085 ( 1.816 -1.693 -2.344) 3.414 2.163 ( 0.082 -0.639 -0.019) 0.644 2.248 ( -0.344 -1.202 0.466) 1.334 2.276 ( 0.436 1.170 -1.432) 1.900 2.316 ( -0.382 1.169 -0.881) 1.512 2.371 ( -0.189 -6.709 0.511) 6.732 2.422 ( -1.818 -6.218 3.194) 7.223 2.535 ( 0.217 -0.600 -1.491) 1.622 2.568 ( -0.185 1.687 0.602) 1.801 2.589 ( -0.605 -0.733 1.085) 1.442 2.626 ( 0.638 -1.368 -1.183) 1.918 2.694 ( -0.656 1.227 0.328) 1.429 2.741 ( 0.985 -0.790 -1.326) 1.831 2.824 ( -0.073 1.057 0.401) 1.133 2.883 ( 0.621 -3.175 -0.946) 3.370 2.920 ( -0.955 4.066 1.367) 4.395 2.949 ( -1.311 3.341 1.986) 4.102 3.026 ( -0.074 3.203 -0.746) 3.290 3.095 ( 1.300 -0.938 -3.436) 3.792 3.140 ( -0.703 -2.261 0.415) 2.403 3.209 ( -0.026 0.057 -0.967) 0.969 3.323 ( -0.718 3.538 1.516) 3.916 3.386 ( 0.351 2.247 -1.173) 2.559 3.431 ( -0.064 -0.115 -0.669) 0.682 3.458 ( 0.767 -0.854 -0.766) 1.380 3.577 ( -0.725 0.921 2.249) 2.536 3.700 ( 0.838 0.693 -4.397) 4.529 3.712 ( -4.800 -0.420 8.617) 9.873 3.784 ( -3.106 -1.035 0.917) 3.400 3.809 ( -0.570 -0.994 0.927) 1.474 3.945 ( -0.227 7.992 -1.255) 8.093 3.988 ( -1.227 2.271 0.284) 2.597 4.031 ( -1.471 4.806 0.094) 5.027 4.154 ( -1.518 -3.487 -0.303) 3.815 4.296 ( 3.159 -2.817 -2.274) 4.805 4.469 ( -3.966 5.274 0.950) 6.667 4.517 ( -1.214 3.835 -0.291) 4.033======================= Grid point 58 (26/60) =======================q-point: ( 0.29 0.17 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.466 ( 1.661 5.016 6.864) 8.662 0.546 ( 0.185 4.033 6.971) 8.056 0.575 ( 5.171 2.840 -5.389) 7.990 0.634 ( -0.622 7.402 3.357) 8.151 0.774 ( -3.084 10.690 9.099) 14.372 0.847 ( 2.385 10.329 -6.171) 12.266 0.876 ( -0.182 4.755 0.030) 4.759 1.076 ( -2.694 -3.645 5.593) 7.199 1.249 ( -0.765 -2.551 0.441) 2.700 1.351 ( 3.104 -5.838 -6.413) 9.212 1.413 ( 1.755 -1.381 -3.412) 4.078 1.419 ( 0.514 -3.214 -1.203) 3.470 1.517 ( 1.344 -0.991 -2.245) 2.798 1.544 ( 1.600 1.946 -3.798) 4.558 1.569 ( 1.099 -0.072 -1.311) 1.712 1.588 ( 1.162 -0.247 -1.682) 2.059 1.701 ( -2.810 -5.688 7.152) 9.560 1.835 ( -0.921 0.541 0.018) 1.069 1.900 ( -0.552 -0.012 2.348) 2.412 1.919 ( -1.299 2.420 1.373) 3.071 1.985 ( -0.198 0.214 0.929) 0.974 2.036 ( -0.974 1.198 1.142) 1.921 2.049 ( -1.006 4.000 -0.343) 4.139 2.095 ( 1.453 -2.292 -2.442) 3.651 2.164 ( 0.187 -1.049 -0.188) 1.082 2.242 ( -0.504 -0.496 -0.036) 0.708 2.272 ( -0.015 0.625 -0.669) 0.915 2.302 ( -0.334 0.792 -0.718) 1.120 2.377 ( 0.441 -6.338 0.335) 6.363 2.414 ( -2.268 -5.933 4.153) 7.589 2.527 ( 0.730 -1.353 -2.440) 2.883 2.566 ( -0.613 1.915 0.933) 2.217 2.590 ( -0.480 -1.009 1.423) 1.810 2.632 ( 0.285 -1.687 0.383) 1.753 2.686 ( -0.116 2.098 -0.316) 2.125 2.746 ( 1.078 -0.319 -2.434) 2.681 2.826 ( 0.023 0.381 0.047) 0.384 2.885 ( 0.501 -2.617 -1.129) 2.894 2.907 ( -1.630 4.221 1.754) 4.853 2.944 ( -1.042 3.247 1.997) 3.951 3.021 ( 0.284 3.622 -0.989) 3.765 3.087 ( 0.821 -0.761 -3.202) 3.392 3.131 ( -0.290 -1.569 -0.075) 1.597 3.201 ( -0.187 0.431 -0.503) 0.689 3.323 ( -0.807 3.997 1.878) 4.489 3.385 ( 0.422 1.647 -0.960) 1.952 3.426 ( 0.302 -0.230 -0.911) 0.987 3.464 ( 0.715 -0.215 -1.173) 1.391 3.582 ( -0.782 1.011 2.181) 2.528 3.653 ( -3.177 0.798 1.695) 3.688 3.713 ( -1.277 0.077 3.291) 3.531 3.755 ( -1.002 -0.698 0.988) 1.571 3.809 ( -0.728 -1.289 1.125) 1.859 3.936 ( 0.261 9.020 -0.685) 9.050 3.967 ( -0.731 2.123 -0.507) 2.302 4.020 ( -1.263 3.835 0.979) 4.154 4.132 ( -0.953 -3.513 0.377) 3.660 4.322 ( 1.487 -2.574 -1.842) 3.497 4.413 ( -2.975 3.934 0.821) 5.000 4.489 ( -0.973 2.381 -1.144) 2.815======================= Grid point 59 (27/60) =======================q-point: ( 0.43 0.17 -0.75)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.506 ( -3.846 8.216 8.624) 12.517 0.583 ( -0.443 -0.097 1.385) 1.457 0.609 ( -1.171 6.197 3.736) 7.330 0.664 ( 3.440 3.815 -2.434) 5.684 0.790 ( -2.899 9.321 8.330) 12.832 0.848 ( 3.223 11.237 -6.164) 13.216 0.869 ( -0.482 5.111 0.063) 5.134 1.080 ( -2.207 -3.145 6.006) 7.129 1.233 ( -1.170 -3.319 0.222) 3.526 1.352 ( 3.090 -5.334 -7.251) 9.517 1.414 ( 0.219 -2.544 -1.409) 2.916 1.421 ( 2.059 -1.441 -3.496) 4.306 1.520 ( 0.818 -1.360 -1.797) 2.398 1.547 ( 1.485 1.144 -2.778) 3.351 1.576 ( 0.735 0.256 -1.141) 1.381 1.599 ( 1.198 0.091 -1.290) 1.763 1.713 ( -2.252 -5.395 6.917) 9.057 1.825 ( -0.342 0.549 0.554) 0.851 1.906 ( -0.617 1.149 0.223) 1.323 1.914 ( -0.863 0.875 3.616) 3.820 1.990 ( -0.118 0.115 0.878) 0.893 2.025 ( -1.175 1.867 1.086) 2.459 2.032 ( -0.501 4.033 -0.185) 4.068 2.098 ( 1.067 -2.391 -2.421) 3.566 2.167 ( 0.385 -1.543 -0.597) 1.699 2.233 ( -0.205 -0.295 -0.337) 0.493 2.266 ( -0.051 0.333 -0.517) 0.617 2.295 ( -0.032 0.481 -0.232) 0.535 2.389 ( 0.394 -6.010 0.485) 6.042 2.408 ( -2.168 -5.700 4.326) 7.477 2.523 ( 0.758 -2.301 -1.922) 3.092 2.564 ( -0.482 1.998 1.214) 2.387 2.593 ( -0.557 -1.377 1.591) 2.177 2.642 ( 0.353 -1.077 0.542) 1.257 2.683 ( 0.218 2.096 -0.757) 2.239 2.741 ( 0.909 0.080 -3.161) 3.290 2.824 ( -0.248 0.357 -0.060) 0.439 2.882 ( 0.220 -0.621 -1.042) 1.233 2.897 ( -0.800 1.497 1.336) 2.160 2.940 ( -1.037 3.664 1.517) 4.099 3.020 ( 0.517 3.888 -1.055) 4.061 3.077 ( 0.912 -0.452 -3.093) 3.256 3.130 ( 0.040 -1.125 0.209) 1.145 3.196 ( 0.070 0.537 -0.501) 0.737 3.324 ( -0.766 3.953 1.955) 4.477 3.385 ( 0.381 1.467 -0.938) 1.782 3.427 ( 0.558 -0.404 -0.951) 1.174 3.464 ( 0.567 0.191 -1.608) 1.716 3.584 ( -0.796 1.069 1.802) 2.241 3.626 ( -1.742 0.288 2.638) 3.175 3.712 ( -1.694 0.316 3.113) 3.558 3.754 ( -0.010 -1.327 1.125) 1.740 3.800 ( -0.947 -0.936 0.536) 1.435 3.944 ( 0.466 11.197 0.306) 11.211 3.954 ( 0.258 -3.244 -0.424) 3.282 4.007 ( -0.012 8.831 -1.051) 8.893 4.118 ( -1.704 -4.294 1.699) 4.922 4.323 ( 0.962 -1.630 -2.816) 3.393 4.377 ( -1.852 3.866 1.086) 4.422 4.470 ( 0.420 0.494 -2.314) 2.403======================= Grid point 60 (28/60) =======================q-point: (-0.43 0.17 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.473 ( -6.668 7.699 6.920) 12.314 0.541 ( -4.979 0.933 1.615) 5.316 0.612 ( -2.741 8.737 6.040) 10.970 0.695 ( 1.735 1.886 -2.542) 3.610 0.799 ( -3.420 9.917 7.826) 13.088 0.858 ( 0.895 4.309 -2.227) 4.932 0.867 ( 2.686 11.833 -4.258) 12.860 1.088 ( -2.532 -3.473 6.712) 7.970 1.217 ( -0.559 -4.163 -0.067) 4.201 1.347 ( 2.839 -5.134 -7.364) 9.415 1.405 ( 0.065 -2.830 -1.503) 3.205 1.431 ( 2.037 -0.747 -3.484) 4.104 1.519 ( 0.781 -1.620 -1.987) 2.680 1.548 ( 0.335 -0.456 -1.169) 1.299 1.578 ( 0.885 0.944 -1.799) 2.216 1.608 ( 0.843 0.718 -1.258) 1.676 1.728 ( -2.205 -5.525 6.603) 8.887 1.832 ( 0.361 0.360 0.939) 1.068 1.896 ( -0.383 1.139 -0.098) 1.206 1.928 ( -0.764 0.368 3.095) 3.209 1.995 ( -0.219 0.873 1.334) 1.610 2.015 ( -0.780 1.852 1.212) 2.347 2.029 ( 0.268 3.824 -0.211) 3.839 2.096 ( 0.897 -1.772 -2.523) 3.211 2.168 ( 0.441 -1.632 -0.941) 1.935 2.230 ( 0.252 -0.626 -0.545) 0.867 2.262 ( 0.165 0.373 -0.609) 0.733 2.298 ( 0.316 0.542 0.303) 0.697 2.392 ( -0.692 -5.377 1.015) 5.516 2.410 ( -1.057 -5.917 3.356) 6.885 2.525 ( 0.571 -2.744 -0.676) 2.884 2.567 ( -0.342 1.685 1.176) 2.083 2.595 ( -0.650 -1.516 1.664) 2.343 2.651 ( 0.452 -0.443 -0.261) 0.684 2.682 ( 0.352 1.852 -0.854) 2.070 2.733 ( 1.202 0.363 -3.139) 3.381 2.818 ( -0.471 1.070 0.364) 1.224 2.880 ( 0.597 -1.888 -1.590) 2.539 2.897 ( -0.261 1.868 1.282) 2.281 2.931 ( -1.125 3.965 1.376) 4.345 3.023 ( 0.693 4.000 -0.824) 4.142 3.072 ( 1.349 -0.383 -3.102) 3.404 3.136 ( 0.164 -1.169 0.740) 1.394 3.195 ( 0.470 0.442 -0.886) 1.096 3.326 ( -0.735 3.558 1.912) 4.105 3.384 ( 0.434 1.665 -0.997) 1.989 3.430 ( 0.533 -0.308 -0.690) 0.925 3.460 ( 0.527 0.124 -1.768) 1.849 3.582 ( -0.848 1.045 1.469) 1.993 3.632 ( -0.309 0.284 3.498) 3.523 3.702 ( -1.825 0.741 2.688) 3.333 3.769 ( 0.181 -1.809 1.437) 2.317 3.787 ( -0.409 -0.250 0.212) 0.524 3.944 ( -0.317 10.363 1.081) 10.424 3.985 ( 2.646 -0.271 -1.106) 2.881 4.007 ( 1.867 6.979 -2.170) 7.544 4.092 ( -3.242 -3.734 2.982) 5.775 4.325 ( 2.311 -1.626 -4.108) 4.986 4.364 ( -0.795 4.006 2.177) 4.628 4.466 ( 1.307 0.292 -2.390) 2.740======================= Grid point 61 (29/60) =======================q-point: (-0.29 0.17 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.373 ( -8.408 3.868 2.423) 9.567 0.460 ( -6.636 6.718 6.125) 11.256 0.607 ( -3.567 10.080 7.271) 12.930 0.681 ( -0.896 1.583 -2.571) 3.149 0.789 ( -4.736 11.485 8.162) 14.865 0.851 ( 0.451 3.038 -1.946) 3.636 0.885 ( 3.047 12.105 -4.892) 13.407 1.097 ( -2.475 -4.453 6.924) 8.597 1.213 ( 0.124 -4.426 0.120) 4.429 1.337 ( 2.636 -5.248 -7.157) 9.258 1.396 ( 0.284 -2.875 -1.290) 3.164 1.437 ( 1.646 -0.774 -3.315) 3.781 1.515 ( 0.766 -1.232 -2.456) 2.852 1.542 ( -0.090 -1.441 -0.492) 1.525 1.578 ( 0.974 0.713 -2.556) 2.827 1.609 ( 0.580 1.243 -1.555) 2.074 1.736 ( -2.726 -5.986 6.416) 9.189 1.850 ( 0.696 -0.040 0.808) 1.067 1.891 ( 0.087 0.712 -0.381) 0.812 1.933 ( -0.889 0.580 2.105) 2.357 2.003 ( -0.572 1.484 2.115) 2.646 2.018 ( -0.154 1.834 1.355) 2.286 2.037 ( 0.801 3.022 -0.417) 3.154 2.091 ( 0.743 -0.690 -2.453) 2.654 2.167 ( 0.405 -1.219 -1.179) 1.744 2.233 ( 0.426 -1.401 -0.405) 1.520 2.263 ( 0.721 0.790 -1.091) 1.528 2.309 ( 0.412 0.912 0.824) 1.296 2.386 ( -0.763 -5.394 0.983) 5.536 2.418 ( -0.530 -5.812 2.247) 6.254 2.531 ( 0.177 -2.557 0.295) 2.580 2.569 ( -0.406 1.162 0.872) 1.509 2.597 ( -0.639 -1.145 1.777) 2.209 2.650 ( 0.418 0.305 -2.000) 2.066 2.684 ( 0.482 0.729 -0.344) 0.939 2.736 ( 1.407 0.507 -2.295) 2.739 2.815 ( -0.358 1.674 0.941) 1.954 2.877 ( 0.650 -3.380 -1.767) 3.869 2.907 ( 0.100 3.316 1.060) 3.483 2.926 ( -0.708 3.632 1.952) 4.183 3.031 ( 0.720 3.650 -0.539) 3.760 3.076 ( 1.847 -0.488 -3.178) 3.708 3.145 ( -0.003 -1.783 1.036) 2.062 3.199 ( 0.967 0.176 -1.362) 1.680 3.327 ( -0.770 3.032 1.759) 3.589 3.386 ( 0.683 2.173 -1.016) 2.494 3.434 ( 0.364 0.129 -0.442) 0.587 3.456 ( 0.447 -0.589 -1.402) 1.585 3.577 ( -0.959 0.851 1.556) 2.016 3.670 ( 0.723 -0.100 4.398) 4.458 3.694 ( -0.866 1.102 1.506) 2.057 3.770 ( -0.351 -0.366 0.382) 0.635 3.807 ( 1.076 -1.315 1.841) 2.505 3.954 ( 0.467 9.994 0.731) 10.032 4.013 ( 1.687 4.094 -2.110) 4.905 4.030 ( 2.288 2.480 -3.340) 4.747 4.079 ( -0.436 -3.302 5.761) 6.654 4.325 ( 1.284 -1.874 -4.408) 4.959 4.397 ( 2.310 4.841 3.081) 6.186 4.480 ( 2.000 1.747 -1.592) 3.096======================= Grid point 62 (30/60) =======================q-point: (-0.14 0.17 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.230 ( -8.365 4.965 2.998) 10.179 0.415 ( -4.718 9.802 8.696) 13.927 0.603 ( -3.631 9.777 7.820) 13.036 0.627 ( -1.334 2.101 -5.030) 5.612 0.765 ( -5.382 12.172 9.392) 16.289 0.847 ( 0.428 3.575 -0.885) 3.707 0.892 ( 2.136 11.319 -5.230) 12.651 1.109 ( -2.212 -5.341 6.256) 8.518 1.221 ( 0.334 -3.835 0.665) 3.907 1.330 ( 2.779 -5.433 -6.707) 9.068 1.396 ( 0.779 -3.060 -1.022) 3.319 1.435 ( 1.004 -1.414 -3.125) 3.573 1.507 ( 0.686 -0.443 -2.548) 2.676 1.541 ( 0.585 -1.767 -1.051) 2.138 1.573 ( 1.080 0.532 -3.311) 3.523 1.604 ( 0.431 1.174 -1.904) 2.279 1.731 ( -3.473 -6.385 6.304) 9.621 1.866 ( 0.495 -0.345 0.233) 0.647 1.893 ( 0.276 0.440 -0.157) 0.542 1.931 ( -0.944 1.023 1.472) 2.026 2.005 ( -1.185 1.507 2.285) 2.983 2.029 ( 0.236 1.686 0.984) 1.966 2.051 ( 1.283 1.863 -0.668) 2.359 2.084 ( 0.480 0.590 -1.865) 2.014 2.164 ( 0.289 -0.624 -1.093) 1.291 2.239 ( 0.346 -1.904 0.140) 1.941 2.270 ( 1.226 1.162 -1.676) 2.380 2.322 ( 0.288 1.166 0.519) 1.308 2.380 ( -0.778 -6.010 1.002) 6.143 2.426 ( -0.346 -5.899 1.431) 6.080 2.535 ( -0.069 -1.425 0.679) 1.580 2.567 ( -0.393 0.988 0.665) 1.254 2.598 ( -0.656 -1.033 1.280) 1.771 2.639 ( 0.647 0.598 -2.946) 3.075 2.692 ( 0.444 -0.228 0.046) 0.501 2.741 ( 0.689 -0.358 -1.362) 1.568 2.818 ( -0.261 1.945 1.099) 2.250 2.876 ( 0.640 -3.599 -1.327) 3.889 2.914 ( -0.167 3.642 1.017) 3.785 2.940 ( 0.276 3.129 1.746) 3.594 3.038 ( 0.368 2.843 -0.500) 2.910 3.086 ( 2.038 -0.682 -3.330) 3.963 3.150 ( -0.429 -2.492 1.124) 2.767 3.208 ( 1.270 -0.312 -1.639) 2.097 3.326 ( -0.744 2.756 1.430) 3.193 3.390 ( 0.682 2.691 -1.164) 3.010 3.436 ( 0.274 0.160 -0.551) 0.636 3.454 ( 0.264 -1.225 -0.784) 1.478 3.573 ( -0.967 0.720 1.866) 2.222 3.695 ( -0.524 1.179 1.787) 2.204 3.712 ( 0.269 -0.983 3.111) 3.274 3.773 ( 0.276 -0.374 0.776) 0.905 3.838 ( 0.742 -1.296 1.061) 1.832 3.966 ( 0.491 6.818 0.091) 6.836 3.982 ( -1.073 0.198 -1.967) 2.250 4.117 ( 5.656 1.028 -0.269) 5.755 4.127 ( 2.203 -3.891 1.197) 4.629 4.298 ( -0.072 -0.435 -5.539) 5.556 4.491 ( 3.663 6.293 1.230) 7.384 4.517 ( 3.862 4.838 0.613) 6.221======================= Grid point 63 (31/60) =======================q-point: ( 0.00 0.33 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.364 ( -0.543 9.927 4.398) 10.871 0.611 ( 1.658 5.682 -3.254) 6.754 0.647 ( -1.171 7.354 1.878) 7.680 0.730 ( -0.798 2.515 2.163) 3.412 0.812 ( -0.432 -4.636 0.032) 4.656 0.965 ( 1.186 -2.073 -3.733) 4.432 1.045 ( 0.295 0.366 -1.250) 1.336 1.128 ( -3.107 13.213 8.611) 16.074 1.188 ( 1.733 -5.975 -3.069) 6.936 1.295 ( -0.203 -3.438 0.027) 3.444 1.329 ( 0.011 -0.455 -0.612) 0.762 1.394 ( -0.933 6.714 1.379) 6.917 1.449 ( 0.671 -1.021 -0.868) 1.499 1.521 ( -1.105 -2.174 3.336) 4.132 1.532 ( -2.377 -2.002 5.580) 6.387 1.642 ( 1.515 4.030 -3.705) 5.680 1.719 ( 1.310 5.584 -4.447) 7.258 1.855 ( 1.410 -1.822 -3.266) 3.997 1.898 ( 0.513 -1.213 -0.233) 1.337 1.932 ( 0.634 -0.970 -2.396) 2.662 2.009 ( -0.769 -0.618 0.833) 1.291 2.028 ( 0.166 -2.065 -0.186) 2.080 2.049 ( -0.915 -1.074 1.405) 1.991 2.109 ( 0.546 -3.409 -0.619) 3.508 2.145 ( -0.946 -1.540 2.109) 2.778 2.206 ( -1.669 -0.200 3.819) 4.173 2.263 ( -0.791 -1.932 2.092) 2.956 2.313 ( -1.289 -1.706 2.471) 3.268 2.324 ( 1.036 1.505 -2.190) 2.852 2.357 ( 0.567 -1.069 -2.162) 2.477 2.499 ( 2.306 -2.205 -4.852) 5.807 2.545 ( 1.378 -2.982 -1.895) 3.792 2.619 ( -0.687 1.688 1.121) 2.140 2.632 ( -0.716 1.237 0.386) 1.480 2.715 ( 0.516 1.611 -0.141) 1.698 2.741 ( 0.453 0.963 -1.719) 2.022 2.797 ( 0.566 -2.146 -0.059) 2.220 2.819 ( 0.245 -1.507 -0.785) 1.716 2.996 ( -1.686 2.727 3.726) 4.916 3.027 ( -0.596 1.999 1.524) 2.583 3.055 ( 0.464 -0.652 -0.384) 0.888 3.090 ( -0.152 1.035 0.035) 1.047 3.107 ( 1.384 -0.584 -3.068) 3.416 3.182 ( 0.972 -2.242 -2.019) 3.170 3.332 ( -1.691 0.483 4.755) 5.069 3.425 ( -1.679 -1.909 3.611) 4.416 3.474 ( -0.498 4.981 0.115) 5.007 3.530 ( 1.264 4.743 -2.399) 5.463 3.611 ( -0.154 3.224 0.912) 3.354 3.678 ( 0.326 -1.461 -1.263) 1.959 3.734 ( -1.214 1.623 2.485) 3.207 3.764 ( 0.540 -0.999 0.088) 1.139 3.791 ( -0.083 -1.473 -1.235) 1.924 3.885 ( 0.419 -4.417 0.252) 4.444 3.969 ( -1.220 -6.814 -1.717) 7.132 4.032 ( 1.809 -7.602 -2.286) 8.141 4.245 ( 0.682 9.457 1.197) 9.557 4.357 ( 1.200 4.292 -5.051) 6.736 4.602 ( -0.075 2.920 1.089) 3.117 4.632 ( -2.129 1.784 0.690) 2.862======================= Grid point 64 (32/60) =======================q-point: ( 0.14 0.33 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.427 ( 3.055 6.232 4.354) 8.193 0.617 ( 3.696 4.186 -6.300) 8.418 0.663 ( -1.299 8.064 5.891) 10.071 0.731 ( -0.842 2.194 1.729) 2.917 0.807 ( -0.091 -3.504 0.164) 3.509 0.954 ( 2.104 -1.573 -6.207) 6.740 1.052 ( 0.681 1.311 0.595) 1.593 1.142 ( -3.116 13.097 8.645) 15.999 1.201 ( 2.723 -6.097 -4.161) 7.868 1.291 ( -0.461 -5.025 0.751) 5.102 1.323 ( 0.006 -0.521 -0.950) 1.084 1.391 ( -0.719 5.867 1.770) 6.170 1.461 ( 1.384 -0.132 -0.905) 1.659 1.526 ( -3.364 -3.965 7.449) 9.085 1.539 ( 0.198 1.004 1.129) 1.524 1.642 ( 1.749 4.019 -3.753) 5.770 1.710 ( 1.535 5.651 -4.221) 7.219 1.849 ( 0.707 -1.396 -3.085) 3.459 1.901 ( 0.128 -0.850 -0.418) 0.956 1.928 ( 0.758 -1.729 -1.793) 2.604 1.996 ( -1.335 -0.192 0.827) 1.583 2.027 ( -0.103 -3.255 -0.012) 3.257 2.048 ( -0.049 -0.686 0.562) 0.889 2.109 ( -0.214 -3.321 -0.390) 3.351 2.141 ( -1.424 -1.554 2.292) 3.114 2.203 ( -2.071 -1.060 4.002) 4.630 2.262 ( -1.184 -1.688 1.994) 2.868 2.308 ( -1.508 -2.199 2.560) 3.696 2.327 ( 1.153 1.487 -2.051) 2.784 2.346 ( 0.247 -0.129 -2.260) 2.277 2.497 ( 1.965 -2.034 -5.385) 6.083 2.554 ( 1.128 -2.779 -1.939) 3.572 2.611 ( -0.742 1.584 0.502) 1.819 2.630 ( -0.503 1.842 1.810) 2.631 2.720 ( -0.021 1.447 0.296) 1.477 2.743 ( 1.323 0.797 -2.251) 2.730 2.802 ( 0.285 -2.028 -0.519) 2.113 2.818 ( 0.264 -1.744 -0.689) 1.893 2.995 ( -1.744 2.209 3.954) 4.853 3.023 ( -1.246 2.118 1.674) 2.974 3.062 ( 0.640 -0.144 -0.543) 0.852 3.088 ( 0.041 1.309 -0.093) 1.313 3.107 ( 1.503 -0.393 -3.477) 3.808 3.184 ( 0.849 -2.215 -1.762) 2.955 3.339 ( -1.870 0.567 4.940) 5.312 3.422 ( -1.599 -1.262 3.003) 3.629 3.463 ( -0.747 4.613 0.184) 4.677 3.538 ( 1.686 4.316 -2.454) 5.243 3.617 ( -0.062 3.041 0.830) 3.153 3.672 ( 0.134 -1.363 -1.312) 1.897 3.717 ( -2.284 1.224 1.435) 2.962 3.770 ( -0.197 -1.030 0.524) 1.172 3.780 ( -0.030 0.055 -0.477) 0.481 3.906 ( 0.219 -4.985 2.396) 5.535 3.922 ( -0.745 -5.948 -3.914) 7.159 4.068 ( 3.443 -6.405 -1.471) 7.419 4.261 ( -0.125 8.356 1.224) 8.446 4.325 ( -0.094 5.512 -5.276) 7.631 4.562 ( -5.387 3.519 1.852) 6.696 4.590 ( -2.298 2.351 1.550) 3.635======================= Grid point 65 (33/60) =======================q-point: ( 0.29 0.33 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.522 ( 3.321 2.763 3.485) 5.550 0.647 ( 4.175 3.237 -4.402) 6.876 0.678 ( -2.189 6.366 4.985) 8.376 0.732 ( -0.319 2.352 1.507) 2.811 0.808 ( -0.251 -1.891 0.486) 1.969 0.946 ( 3.178 -1.478 -7.413) 8.200 1.074 ( 0.747 2.099 1.270) 2.565 1.151 ( -3.250 12.667 7.817) 15.235 1.213 ( 2.308 -5.158 -4.475) 7.208 1.292 ( -0.486 -5.607 1.383) 5.796 1.316 ( 0.253 0.677 -1.075) 1.296 1.396 ( -0.456 4.683 1.908) 5.078 1.478 ( 1.295 0.594 -1.474) 2.050 1.524 ( -3.357 -3.736 7.594) 9.105 1.553 ( 0.528 1.071 0.563) 1.320 1.644 ( 1.635 3.816 -3.382) 5.355 1.709 ( 1.862 5.337 -3.644) 6.725 1.834 ( 0.313 -1.182 -2.442) 2.731 1.900 ( 0.279 -0.721 -0.469) 0.904 1.926 ( 0.161 -2.160 -0.934) 2.358 1.980 ( -0.806 -0.377 0.560) 1.052 2.028 ( 0.316 -3.469 -0.123) 3.485 2.051 ( -0.053 -0.728 0.299) 0.789 2.095 ( -0.849 -2.430 -0.247) 2.586 2.133 ( -1.525 -1.742 2.445) 3.368 2.198 ( -2.091 -1.624 4.136) 4.911 2.253 ( -1.372 -1.804 1.815) 2.903 2.301 ( -1.384 -2.082 2.349) 3.431 2.331 ( 0.813 0.525 -2.160) 2.367 2.336 ( 0.706 0.961 -1.594) 1.991 2.486 ( 1.754 -1.650 -5.458) 5.965 2.554 ( 0.682 -2.733 -1.890) 3.392 2.604 ( -0.583 1.750 0.598) 1.939 2.639 ( -0.372 1.640 2.339) 2.880 2.720 ( -0.258 1.306 0.412) 1.393 2.747 ( 1.316 0.406 -2.886) 3.197 2.801 ( 0.276 -1.827 -1.014) 2.108 2.817 ( 0.278 -2.125 -0.906) 2.327 2.996 ( -1.927 1.769 4.399) 5.118 3.012 ( -1.394 3.084 1.665) 3.772 3.068 ( 0.647 0.329 -0.811) 1.088 3.090 ( 0.188 1.695 -0.209) 1.718 3.106 ( 1.564 -0.465 -3.720) 4.062 3.185 ( 0.748 -2.024 -1.631) 2.705 3.342 ( -2.152 0.626 4.802) 5.299 3.417 ( -1.161 -0.582 2.145) 2.508 3.452 ( -0.764 3.708 0.794) 3.868 3.547 ( 1.506 3.451 -2.577) 4.562 3.619 ( -0.107 2.272 0.157) 2.280 3.661 ( -0.538 1.350 -0.662) 1.597 3.689 ( -1.466 -0.213 1.078) 1.832 3.764 ( -0.729 -0.286 0.353) 0.859 3.788 ( 0.629 1.423 0.408) 1.609 3.872 ( -1.245 -5.057 -1.575) 5.441 3.943 ( 1.294 -5.748 1.172) 6.007 4.124 ( 3.760 -4.799 -1.305) 6.235 4.260 ( -0.548 8.954 0.004) 8.971 4.275 ( -1.361 5.604 -3.511) 6.752 4.492 ( -4.185 3.374 2.549) 5.949 4.550 ( -2.954 1.738 0.990) 3.568======================= Grid point 66 (34/60) =======================q-point: ( 0.43 0.33 -0.75)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.583 ( 0.211 1.157 2.334) 2.613 0.664 ( -2.973 5.831 3.886) 7.612 0.688 ( 2.856 2.136 -1.696) 3.949 0.745 ( 0.504 3.222 0.893) 3.382 0.803 ( -0.644 -1.777 0.213) 1.902 0.951 ( 3.997 -2.024 -7.629) 8.847 1.091 ( -0.258 2.011 1.337) 2.429 1.151 ( -3.515 12.741 7.559) 15.226 1.213 ( 1.585 -3.490 -4.029) 5.561 1.293 ( -0.608 -4.861 1.233) 5.052 1.316 ( 0.727 1.160 -1.124) 1.771 1.403 ( -0.410 3.908 1.752) 4.303 1.481 ( 0.608 1.100 -1.934) 2.307 1.526 ( -2.979 -3.890 6.984) 8.531 1.564 ( -0.130 0.414 0.856) 0.960 1.647 ( 1.462 3.592 -2.836) 4.805 1.717 ( 2.061 4.836 -3.382) 6.251 1.826 ( 0.748 -1.157 -1.822) 2.284 1.902 ( -0.098 -1.364 -0.027) 1.368 1.921 ( 0.398 -1.372 -0.969) 1.726 1.979 ( -0.026 -0.727 0.866) 1.131 2.032 ( 0.369 -3.847 -1.027) 3.999 2.051 ( -0.496 -0.136 1.069) 1.186 2.082 ( -0.286 -1.825 -0.045) 1.848 2.127 ( -1.193 -1.823 2.276) 3.150 2.195 ( -1.821 -1.460 4.072) 4.693 2.244 ( -1.231 -2.071 1.874) 3.053 2.296 ( -0.970 -1.434 1.860) 2.541 2.328 ( 0.713 0.228 -1.453) 1.635 2.340 ( 0.841 0.425 -1.606) 1.862 2.475 ( 1.809 -1.503 -5.103) 5.619 2.550 ( 0.642 -2.922 -2.070) 3.638 2.601 ( -0.401 1.805 0.945) 2.077 2.652 ( -0.357 1.163 2.292) 2.595 2.716 ( -0.513 1.294 0.296) 1.423 2.745 ( 1.332 0.231 -3.208) 3.482 2.797 ( 0.288 -1.694 -1.218) 2.106 2.813 ( 0.358 -2.346 -1.318) 2.715 2.995 ( -2.060 2.118 4.499) 5.382 3.004 ( -0.882 3.547 1.631) 4.002 3.070 ( 0.355 0.452 -1.125) 1.263 3.091 ( 0.249 2.255 -0.499) 2.323 3.106 ( 1.523 -0.945 -3.150) 3.624 3.185 ( 0.755 -1.857 -1.689) 2.621 3.338 ( -2.320 0.633 4.396) 5.011 3.416 ( -0.758 -0.519 1.937) 2.144 3.449 ( -0.499 3.204 1.214) 3.462 3.549 ( 1.073 2.601 -2.855) 4.008 3.619 ( 0.043 2.048 0.193) 2.058 3.647 ( -0.500 3.647 0.021) 3.681 3.685 ( -0.242 -1.334 1.185) 1.801 3.752 ( -0.497 -0.406 -0.218) 0.678 3.799 ( 0.060 2.676 0.346) 2.699 3.857 ( 0.736 -4.147 -0.911) 4.309 3.969 ( -0.066 -6.476 2.206) 6.841 4.173 ( 2.579 -7.211 -2.946) 8.206 4.223 ( -1.037 10.010 -1.384) 10.158 4.251 ( -0.064 8.808 -0.442) 8.819 4.452 ( -2.355 2.794 2.277) 4.306 4.512 ( -1.385 1.280 0.011) 1.886======================= Grid point 67 (35/60) =======================q-point: (-0.43 0.33 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.553 ( -4.620 2.533 1.229) 5.410 0.645 ( -2.542 6.588 3.730) 7.986 0.719 ( 1.211 1.943 -0.149) 2.294 0.752 ( -0.386 3.389 -0.085) 3.412 0.796 ( -0.037 -3.427 0.246) 3.436 0.965 ( 3.735 -2.792 -6.730) 8.187 1.086 ( -1.080 1.253 0.886) 1.877 1.144 ( -3.784 13.300 7.156) 15.570 1.209 ( 1.088 -3.085 -3.072) 4.488 1.290 ( -0.471 -2.472 0.593) 2.586 1.322 ( 0.778 1.133 -0.905) 1.646 1.409 ( -0.606 3.470 1.795) 3.954 1.472 ( 0.222 0.817 -1.925) 2.103 1.527 ( -2.837 -3.819 6.225) 7.834 1.559 ( -1.210 -0.638 1.176) 1.804 1.651 ( 1.140 3.320 -2.251) 4.170 1.727 ( 2.032 4.540 -3.494) 6.078 1.831 ( 1.396 -1.252 -1.841) 2.628 1.893 ( -0.486 -1.858 -0.338) 1.950 1.929 ( 1.055 -0.611 -0.913) 1.523 1.991 ( 0.237 -0.813 1.490) 1.714 2.025 ( 0.215 -3.067 -1.520) 3.430 2.052 ( -0.600 -0.237 1.566) 1.694 2.084 ( 0.486 -2.214 -0.215) 2.277 2.127 ( -0.719 -1.655 2.152) 2.808 2.196 ( -1.523 -0.776 3.725) 4.099 2.241 ( -0.800 -2.138 2.023) 3.050 2.297 ( -0.480 -0.992 1.646) 1.981 2.334 ( 1.080 -0.402 -1.328) 1.758 2.338 ( 0.446 0.073 -1.333) 1.408 2.472 ( 2.073 -1.617 -4.472) 5.188 2.545 ( 0.907 -3.219 -2.707) 4.303 2.605 ( -0.296 1.822 1.572) 2.424 2.660 ( -0.467 0.776 1.389) 1.658 2.708 ( -0.526 1.129 0.207) 1.262 2.747 ( 1.597 0.423 -2.872) 3.313 2.791 ( 0.153 -1.637 -1.081) 1.968 2.811 ( 0.690 -2.177 -1.489) 2.726 2.997 ( -1.765 2.465 4.419) 5.359 3.003 ( -0.608 3.764 1.449) 4.079 3.064 ( 0.092 0.301 -1.270) 1.308 3.091 ( 0.185 2.105 -0.270) 2.130 3.109 ( 1.327 -1.192 -2.720) 3.253 3.185 ( 0.816 -1.780 -1.962) 2.772 3.330 ( -2.202 0.499 4.027) 4.617 3.419 ( -0.966 -1.349 2.639) 3.117 3.454 ( 0.121 3.882 0.995) 4.009 3.543 ( 0.947 2.760 -2.866) 4.090 3.621 ( -0.312 2.759 0.584) 2.837 3.650 ( 0.956 3.057 0.018) 3.203 3.690 ( -0.289 -0.893 0.948) 1.333 3.747 ( 0.314 -0.612 -0.454) 0.824 3.794 ( -0.590 2.215 0.086) 2.294 3.879 ( 2.466 -4.076 -1.455) 4.981 3.975 ( -1.986 -6.467 3.920) 7.818 4.141 ( -1.311 -5.421 -3.911) 6.812 4.220 ( -0.065 10.949 -0.520) 10.961 4.281 ( 4.205 6.573 -1.643) 7.974 4.446 ( -0.508 2.851 2.951) 4.135 4.506 ( 0.803 1.296 -0.251) 1.545======================= Grid point 68 (36/60) =======================q-point: (-0.29 0.33 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.463 ( -6.000 5.889 1.795) 8.596 0.625 ( -2.540 7.759 2.864) 8.652 0.719 ( -0.389 2.386 -2.380) 3.392 0.737 ( -1.272 2.823 1.292) 3.356 0.805 ( 0.388 -4.625 0.890) 4.726 0.973 ( 2.127 -2.869 -4.509) 5.752 1.071 ( -0.747 0.447 -0.353) 0.939 1.131 ( -3.698 13.369 6.602) 15.362 1.200 ( 0.335 -4.207 -2.156) 4.739 1.289 ( 0.150 -0.409 0.173) 0.469 1.328 ( 0.549 1.461 -0.616) 1.678 1.409 ( -0.969 3.825 1.730) 4.308 1.460 ( 0.086 -0.191 -1.586) 1.600 1.524 ( -2.586 -3.420 5.323) 6.835 1.543 ( -1.841 -1.792 2.096) 3.316 1.650 ( 0.801 3.284 -2.215) 4.041 1.733 ( 1.795 4.748 -3.748) 6.310 1.843 ( 1.746 -1.624 -2.528) 3.475 1.885 ( 0.081 -1.725 -0.525) 1.805 1.939 ( 0.888 -0.480 -1.199) 1.567 2.005 ( 0.068 -1.023 0.888) 1.356 2.021 ( 0.348 -1.971 -0.486) 2.059 2.054 ( -0.593 -0.755 1.502) 1.783 2.093 ( 0.808 -2.701 -0.617) 2.886 2.134 ( -0.536 -1.435 2.142) 2.634 2.200 ( -1.341 -0.088 3.497) 3.747 2.247 ( -0.382 -2.037 2.024) 2.897 2.305 ( -0.262 -1.097 1.828) 2.147 2.330 ( 0.241 0.339 -1.503) 1.559 2.348 ( 1.360 -1.024 -1.409) 2.210 2.478 ( 2.338 -1.807 -3.878) 4.876 2.540 ( 1.148 -3.347 -3.043) 4.667 2.613 ( -0.401 1.750 1.958) 2.656 2.656 ( -0.575 0.760 0.121) 0.961 2.704 ( -0.087 1.099 0.257) 1.132 2.753 ( 1.231 0.479 -2.409) 2.747 2.786 ( 0.136 -1.688 -0.751) 1.852 2.814 ( 0.826 -1.791 -1.186) 2.302 2.997 ( -1.697 2.922 3.604) 4.940 3.010 ( -0.251 3.371 1.951) 3.903 3.056 ( 0.059 -0.132 -0.918) 0.929 3.092 ( -0.033 1.373 0.136) 1.381 3.109 ( 1.206 -1.061 -2.814) 3.240 3.183 ( 0.904 -1.834 -2.254) 3.044 3.325 ( -1.931 0.360 4.007) 4.462 3.422 ( -1.350 -2.101 3.355) 4.183 3.468 ( 0.425 4.658 0.720) 4.732 3.537 ( 0.797 3.723 -2.630) 4.627 3.616 ( -0.695 3.380 0.632) 3.508 3.674 ( 1.666 1.039 -1.097) 2.249 3.693 ( -0.049 0.289 1.436) 1.466 3.753 ( 0.387 -0.565 -0.180) 0.708 3.789 ( 0.154 0.461 0.024) 0.486 3.902 ( 1.582 -4.905 -3.525) 6.243 3.973 ( -1.846 -6.044 5.412) 8.320 4.086 ( -1.347 -6.249 -3.441) 7.260 4.216 ( 0.421 11.080 -0.832) 11.119 4.342 ( 4.187 4.922 -3.979) 7.589 4.494 ( 2.723 3.595 4.947) 6.694 4.535 ( 2.285 2.074 0.055) 3.086======================= Grid point 69 (37/60) =======================q-point: (-0.14 0.33 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.383 ( -4.637 9.510 3.226) 11.061 0.608 ( -1.045 8.214 1.588) 8.431 0.679 ( -1.264 3.857 -2.774) 4.916 0.730 ( -0.982 2.408 1.858) 3.196 0.816 ( -0.078 -4.918 0.577) 4.952 0.971 ( 0.966 -2.393 -2.739) 3.763 1.056 ( 0.003 -0.072 -1.676) 1.677 1.121 ( -3.343 13.185 7.258) 15.417 1.189 ( 0.449 -5.187 -2.066) 5.601 1.295 ( 0.277 -1.290 -0.098) 1.323 1.331 ( 0.235 1.060 -0.483) 1.188 1.402 ( -1.122 5.523 1.415) 5.811 1.451 ( 0.103 -1.219 -1.151) 1.679 1.519 ( -1.477 -2.055 2.941) 3.880 1.533 ( -2.569 -3.135 5.305) 6.676 1.646 ( 1.062 3.652 -2.955) 4.816 1.730 ( 1.423 5.228 -4.142) 6.820 1.852 ( 1.720 -1.964 -3.128) 4.074 1.888 ( 0.650 -1.402 -0.377) 1.591 1.940 ( 0.588 -0.727 -1.911) 2.128 2.010 ( 0.182 -1.080 0.031) 1.096 2.026 ( -0.079 -1.297 0.611) 1.435 2.053 ( -0.795 -1.250 1.476) 2.091 2.102 ( 0.789 -2.993 -0.746) 3.184 2.141 ( -0.553 -1.477 2.120) 2.642 2.203 ( -1.385 0.203 3.559) 3.824 2.257 ( -0.381 -2.056 2.011) 2.902 2.313 ( -0.799 -1.491 2.374) 2.915 2.324 ( 0.738 1.167 -2.038) 2.462 2.358 ( 1.115 -1.382 -1.834) 2.553 2.491 ( 2.483 -1.988 -4.036) 5.139 2.539 ( 1.260 -3.280 -2.554) 4.344 2.619 ( -0.633 1.707 1.756) 2.529 2.644 ( -0.614 0.818 -0.233) 1.049 2.707 ( 0.383 1.399 -0.179) 1.461 2.750 ( 0.391 0.888 -1.885) 2.120 2.787 ( 0.478 -2.052 -0.271) 2.124 2.819 ( 0.558 -1.567 -0.871) 1.878 2.996 ( -1.581 3.076 3.544) 4.952 3.021 ( -0.226 2.639 1.761) 3.181 3.052 ( 0.215 -0.640 -0.522) 0.854 3.092 ( -0.185 0.827 0.244) 0.882 3.108 ( 1.217 -0.737 -2.960) 3.284 3.182 ( 0.989 -2.045 -2.273) 3.213 3.326 ( -1.712 0.372 4.339) 4.680 3.424 ( -1.537 -2.245 3.699) 4.592 3.477 ( -0.014 4.959 0.430) 4.978 3.531 ( 0.804 4.528 -2.415) 5.195 3.610 ( -0.497 3.340 0.687) 3.446 3.681 ( 0.483 -1.057 -1.187) 1.661 3.719 ( 0.813 1.708 1.877) 2.665 3.756 ( 0.131 -0.569 0.081) 0.589 3.795 ( 0.499 -1.174 -0.639) 1.427 3.888 ( -0.144 -4.653 -1.485) 4.886 3.986 ( -0.472 -6.887 1.492) 7.063 4.042 ( -0.386 -7.421 -3.012) 8.018 4.224 ( 0.798 10.741 0.142) 10.772 4.364 ( 2.372 3.825 -4.656) 6.475 4.577 ( 1.928 2.771 0.434) 3.404 4.600 ( 3.657 2.282 3.153) 5.341======================= Grid point 70 (38/60) =======================q-point: ( 0.00 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.585 ( -1.200 -10.236 1.153) 10.371 0.585 ( -1.200 10.236 1.153) 10.371 0.719 ( 1.483 -3.391 -1.318) 3.928 0.719 ( 1.483 3.391 -1.318) 3.928 0.857 ( 0.974 -8.286 -2.365) 8.672 0.857 ( 0.974 8.286 -2.365) 8.672 1.084 ( 0.133 -3.437 0.482) 3.473 1.084 ( 0.133 3.437 0.482) 3.473 1.231 ( -0.951 -1.898 0.075) 2.125 1.231 ( -0.951 1.898 0.075) 2.125 1.399 ( -3.266 -4.859 7.951) 9.874 1.399 ( -3.266 4.859 7.951) 9.874 1.462 ( 0.456 -3.498 -0.810) 3.619 1.462 ( 0.456 3.498 -0.810) 3.619 1.732 ( 1.313 -7.003 -2.029) 7.408 1.732 ( 1.313 7.003 -2.029) 7.408 1.771 ( 0.771 -3.655 -1.312) 3.960 1.771 ( 0.771 3.655 -1.312) 3.960 1.866 ( 0.570 -5.565 -2.412) 6.092 1.866 ( 0.570 5.565 -2.412) 6.092 1.987 ( 0.165 -0.915 -1.102) 1.442 1.987 ( 0.165 0.915 -1.102) 1.442 2.040 ( -0.143 -1.116 0.096) 1.129 2.040 ( -0.143 1.116 0.096) 1.129 2.159 ( -2.361 -2.787 4.921) 6.128 2.159 ( -2.361 2.787 4.921) 6.128 2.284 ( -0.815 -1.823 1.780) 2.675 2.284 ( -0.815 1.823 1.780) 2.675 2.349 ( 0.502 -0.456 -0.999) 1.208 2.349 ( 0.502 0.456 -0.999) 1.208 2.488 ( 3.107 -1.609 -6.148) 7.074 2.488 ( 3.107 1.609 -6.148) 7.074 2.645 ( -0.646 -0.575 1.112) 1.409 2.645 ( -0.646 0.575 1.112) 1.409 2.754 ( 0.407 -1.765 0.177) 1.820 2.754 ( 0.407 1.765 0.177) 1.820 2.779 ( -0.040 -1.879 -0.455) 1.934 2.779 ( -0.040 1.879 -0.455) 1.934 3.030 ( -1.191 -1.227 2.111) 2.717 3.030 ( -1.191 1.227 2.111) 2.717 3.071 ( 0.670 -1.520 -0.712) 1.807 3.071 ( 0.670 1.520 -0.712) 1.807 3.138 ( 0.860 -1.925 -1.909) 2.844 3.138 ( 0.860 1.925 -1.909) 2.844 3.370 ( -2.255 -2.784 5.744) 6.770 3.370 ( -2.255 2.784 5.744) 6.770 3.557 ( 0.574 -1.980 -1.327) 2.451 3.557 ( 0.574 1.980 -1.327) 2.451 3.668 ( -0.874 -1.096 1.038) 1.745 3.668 ( -0.874 1.096 1.038) 1.745 3.750 ( 1.162 -0.435 -2.663) 2.937 3.750 ( 1.162 0.435 -2.663) 2.937 3.838 ( 0.427 -3.094 -0.968) 3.270 3.838 ( 0.427 3.094 -0.968) 3.270 3.875 ( -0.023 -4.620 -0.048) 4.620 3.875 ( -0.023 4.620 -0.048) 4.620 4.379 ( 0.805 -2.720 -1.787) 3.353 4.379 ( 0.805 2.720 -1.787) 3.353 4.640 ( -0.959 -0.809 1.400) 1.881 4.640 ( -0.959 0.809 1.400) 1.881======================= Grid point 72 (39/60) =======================q-point: ( 0.14 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.584 ( 0.111 -7.819 1.184) 7.909 0.584 ( 0.111 7.819 1.184) 7.909 0.741 ( 1.770 -3.467 -0.998) 4.018 0.741 ( 1.770 3.467 -0.998) 4.018 0.857 ( 1.243 -7.552 -2.622) 8.090 0.857 ( 1.243 7.552 -2.622) 8.090 1.101 ( 1.168 -3.550 0.414) 3.760 1.101 ( 1.168 3.550 0.414) 3.760 1.215 ( -0.838 -1.569 0.257) 1.797 1.215 ( -0.838 1.569 0.257) 1.797 1.409 ( -2.777 -4.316 7.793) 9.331 1.409 ( -2.777 4.316 7.793) 9.331 1.469 ( 0.841 -3.900 -0.644) 4.041 1.469 ( 0.841 3.900 -0.644) 4.041 1.736 ( 1.436 -5.384 -3.230) 6.441 1.736 ( 1.436 5.384 -3.230) 6.441 1.771 ( -0.165 -6.534 -0.064) 6.537 1.771 ( -0.165 6.534 -0.064) 6.537 1.858 ( 0.735 -5.159 -2.564) 5.808 1.858 ( 0.735 5.159 -2.564) 5.808 1.979 ( -0.004 -0.388 -1.180) 1.243 1.979 ( -0.004 0.388 -1.180) 1.243 2.039 ( -0.156 -0.823 0.252) 0.875 2.039 ( -0.156 0.823 0.252) 0.875 2.152 ( -2.747 -2.740 5.078) 6.390 2.152 ( -2.747 2.740 5.078) 6.390 2.279 ( -1.140 -1.581 1.486) 2.451 2.279 ( -1.140 1.581 1.486) 2.451 2.349 ( 0.464 -0.532 -1.047) 1.263 2.349 ( 0.464 0.532 -1.047) 1.263 2.493 ( 2.771 -2.081 -5.972) 6.905 2.493 ( 2.771 2.081 -5.972) 6.905 2.643 ( -0.552 -0.850 1.209) 1.578 2.643 ( -0.552 0.850 1.209) 1.578 2.756 ( -0.255 -1.586 0.066) 1.608 2.756 ( -0.255 1.586 0.066) 1.608 2.779 ( 0.405 -1.211 -0.575) 1.401 2.779 ( 0.405 1.211 -0.575) 1.401 3.026 ( -1.148 -1.270 2.408) 2.955 3.026 ( -1.148 1.270 2.408) 2.955 3.078 ( 0.785 -1.295 -1.023) 1.827 3.078 ( 0.785 1.295 -1.023) 1.827 3.139 ( 0.908 -1.970 -1.884) 2.874 3.139 ( 0.908 1.970 -1.884) 2.874 3.374 ( -2.380 -2.518 5.732) 6.698 3.374 ( -2.380 2.518 5.732) 6.698 3.553 ( 0.220 -2.637 -1.685) 3.137 3.553 ( 0.220 2.637 -1.685) 3.137 3.660 ( -0.883 -1.470 1.132) 2.055 3.660 ( -0.883 1.470 1.132) 2.055 3.750 ( 1.217 -1.351 -2.859) 3.388 3.750 ( 1.217 1.351 -2.859) 3.388 3.819 ( -1.099 -2.860 -0.379) 3.087 3.819 ( -1.099 2.860 -0.379) 3.087 3.904 ( 2.511 -6.893 -0.091) 7.337 3.904 ( 2.511 6.893 -0.091) 7.337 4.375 ( 0.382 -1.660 -1.903) 2.554 4.375 ( 0.382 1.660 -1.903) 2.554 4.606 ( -3.789 -0.725 1.810) 4.261 4.606 ( -3.789 0.725 1.810) 4.261======================= Grid point 74 (40/60) =======================q-point: ( 0.29 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.607 ( 0.872 -5.052 1.769) 5.424 0.607 ( 0.872 5.052 1.769) 5.424 0.761 ( 1.129 -3.297 -0.874) 3.593 0.761 ( 1.129 3.297 -0.874) 3.593 0.859 ( 1.715 -6.664 -3.571) 7.753 0.859 ( 1.715 6.664 -3.571) 7.753 1.125 ( 0.885 -3.140 0.555) 3.310 1.125 ( 0.885 3.140 0.555) 3.310 1.208 ( -0.265 -1.189 0.745) 1.428 1.208 ( -0.265 1.189 0.745) 1.428 1.420 ( -2.799 -4.145 7.453) 8.976 1.420 ( -2.799 4.145 7.453) 8.976 1.480 ( 0.939 -4.034 -0.720) 4.204 1.480 ( 0.939 4.034 -0.720) 4.204 1.734 ( 1.485 -6.888 -3.682) 7.951 1.734 ( 1.485 6.888 -3.682) 7.951 1.764 ( -0.727 -8.743 0.382) 8.782 1.764 ( -0.727 8.743 0.382) 8.782 1.853 ( 1.071 -4.702 -2.475) 5.420 1.853 ( 1.071 4.702 -2.475) 5.420 1.971 ( 0.127 -0.469 -0.980) 1.094 1.971 ( 0.127 0.469 -0.980) 1.094 2.039 ( -0.098 -0.483 0.387) 0.626 2.039 ( -0.098 0.483 0.387) 0.626 2.143 ( -2.812 -2.726 5.335) 6.618 2.143 ( -2.812 2.726 5.335) 6.618 2.269 ( -1.097 -1.671 1.345) 2.409 2.269 ( -1.097 1.671 1.345) 2.409 2.348 ( 0.438 -0.585 -1.227) 1.428 2.348 ( 0.438 0.585 -1.227) 1.428 2.492 ( 2.389 -2.408 -5.927) 6.829 2.492 ( 2.389 2.408 -5.927) 6.829 2.644 ( -0.637 -1.425 1.486) 2.155 2.644 ( -0.637 1.425 1.486) 2.155 2.751 ( -0.277 -1.439 -0.150) 1.473 2.751 ( -0.277 1.439 -0.150) 1.473 2.780 ( 0.351 -0.933 -0.892) 1.338 2.780 ( 0.351 0.933 -0.892) 1.338 3.026 ( -1.173 -1.180 2.804) 3.261 3.026 ( -1.173 1.180 2.804) 3.261 3.083 ( 0.847 -0.994 -1.499) 1.988 3.083 ( 0.847 0.994 -1.499) 1.988 3.140 ( 0.846 -2.046 -1.831) 2.873 3.140 ( 0.846 2.046 -1.831) 2.873 3.375 ( -2.422 -2.326 5.438) 6.391 3.375 ( -2.422 2.326 5.438) 6.391 3.539 ( -0.002 -3.243 -1.872) 3.745 3.539 ( -0.002 3.243 -1.872) 3.745 3.655 ( -0.674 -1.701 1.304) 2.246 3.655 ( -0.674 1.701 1.304) 2.246 3.744 ( 0.765 -2.367 -3.131) 3.999 3.744 ( 0.765 2.367 -3.131) 3.999 3.809 ( -0.062 -0.887 0.770) 1.176 3.809 ( -0.062 0.887 0.770) 1.176 3.949 ( 2.325 -8.317 -0.436) 8.647 3.949 ( 2.325 8.317 -0.436) 8.647 4.365 ( 0.335 -0.529 -1.893) 1.994 4.365 ( 0.335 0.529 -1.893) 1.994 4.545 ( -4.345 -1.843 2.151) 5.187 4.545 ( -4.345 1.843 2.151) 5.187======================= Grid point 76 (41/60) =======================q-point: ( 0.43 -0.50 -0.75)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.633 ( -0.008 -3.686 2.201) 4.293 0.633 ( -0.008 3.686 2.201) 4.293 0.765 ( 0.164 -2.902 -0.967) 3.063 0.765 ( 0.164 2.902 -0.967) 3.063 0.863 ( 2.215 -6.247 -4.445) 7.981 0.863 ( 2.215 6.247 -4.445) 7.980 1.136 ( -0.594 -3.034 1.413) 3.399 1.136 ( -0.594 3.034 1.413) 3.399 1.217 ( 0.506 -0.855 0.518) 1.121 1.217 ( 0.506 0.855 0.518) 1.121 1.425 ( -3.093 -4.401 7.050) 8.868 1.425 ( -3.093 4.401 7.050) 8.868 1.489 ( 0.623 -3.909 -0.749) 4.029 1.489 ( 0.623 3.909 -0.749) 4.029 1.730 ( 0.673 -8.682 -2.476) 9.053 1.730 ( 0.673 8.682 -2.476) 9.053 1.754 ( 0.092 -7.784 -1.122) 7.865 1.754 ( 0.092 7.784 -1.122) 7.865 1.858 ( 1.440 -4.315 -1.985) 4.963 1.858 ( 1.440 4.315 -1.985) 4.963 1.969 ( 0.431 -0.711 -0.662) 1.063 1.969 ( 0.431 0.711 -0.662) 1.063 2.041 ( -0.121 -0.216 0.474) 0.535 2.041 ( -0.121 0.216 0.474) 0.535 2.138 ( -2.523 -2.829 5.521) 6.697 2.138 ( -2.523 2.829 5.521) 6.697 2.263 ( -0.773 -1.967 1.479) 2.579 2.263 ( -0.773 1.967 1.479) 2.579 2.345 ( 0.459 -0.674 -1.413) 1.631 2.345 ( 0.459 0.674 -1.413) 1.631 2.486 ( 2.321 -2.535 -6.147) 7.043 2.486 ( 2.321 2.535 -6.147) 7.043 2.644 ( -0.701 -1.871 1.815) 2.699 2.644 ( -0.701 1.871 1.815) 2.699 2.745 ( -0.182 -1.186 -0.312) 1.240 2.745 ( -0.182 1.186 -0.312) 1.240 2.778 ( 0.435 -0.829 -1.174) 1.502 2.778 ( 0.435 0.829 -1.174) 1.502 3.029 ( -1.133 -1.028 3.007) 3.374 3.029 ( -1.133 1.028 3.007) 3.374 3.083 ( 0.681 -0.838 -1.830) 2.125 3.083 ( 0.681 0.838 -1.830) 2.125 3.140 ( 0.776 -2.132 -1.749) 2.864 3.140 ( 0.776 2.132 -1.749) 2.864 3.374 ( -2.453 -2.397 5.075) 6.126 3.374 ( -2.453 2.397 5.075) 6.126 3.528 ( 0.481 -3.197 -1.674) 3.641 3.528 ( 0.481 3.197 -1.674) 3.641 3.657 ( -0.324 -1.595 1.451) 2.181 3.657 ( -0.324 1.595 1.451) 2.181 3.733 ( 0.775 -2.456 -2.889) 3.870 3.733 ( 0.775 2.456 -2.889) 3.870 3.823 ( 0.317 -3.087 1.519) 3.455 3.823 ( 0.317 3.087 1.519) 3.455 3.972 ( 0.795 -9.255 -1.287) 9.378 3.972 ( 0.795 9.255 -1.287) 9.378 4.361 ( 0.949 -1.104 -1.644) 2.196 4.361 ( 0.949 1.104 -1.644) 2.196 4.495 ( -2.744 -2.228 2.021) 4.071 4.495 ( -2.744 2.228 2.021) 4.071======================= Grid point 78 (42/60) =======================q-point: (-0.43 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.635 ( -1.684 -5.131 2.260) 5.854 0.635 ( -1.684 5.131 2.260) 5.854 0.755 ( -0.180 -2.049 -1.321) 2.445 0.755 ( -0.180 2.049 -1.321) 2.445 0.866 ( 1.938 -6.367 -4.189) 7.863 0.866 ( 1.938 6.367 -4.189) 7.863 1.128 ( -1.574 -3.294 1.545) 3.964 1.128 ( -1.574 3.294 1.545) 3.964 1.231 ( 0.649 -0.876 0.379) 1.154 1.231 ( 0.649 0.876 0.379) 1.154 1.422 ( -3.469 -4.506 6.914) 8.952 1.422 ( -3.469 4.506 6.914) 8.952 1.489 ( -0.027 -3.720 -0.663) 3.778 1.489 ( -0.027 3.720 -0.663) 3.778 1.720 ( -0.064 -10.470 -0.956) 10.514 1.720 ( -0.064 10.470 -0.956) 10.514 1.751 ( 1.375 -6.141 -2.855) 6.911 1.751 ( 1.375 6.141 -2.855) 6.911 1.870 ( 1.399 -4.632 -1.733) 5.140 1.870 ( 1.399 4.632 -1.733) 5.140 1.975 ( 0.718 -0.504 -0.624) 1.077 1.975 ( 0.718 0.504 -0.624) 1.077 2.042 ( -0.214 -0.497 0.528) 0.756 2.042 ( -0.214 0.497 0.528) 0.756 2.141 ( -2.023 -2.848 5.443) 6.468 2.141 ( -2.023 2.848 5.443) 6.468 2.265 ( -0.500 -2.139 1.765) 2.818 2.265 ( -0.500 2.139 1.765) 2.818 2.343 ( 0.552 -0.476 -1.362) 1.545 2.343 ( 0.552 0.476 -1.362) 1.545 2.479 ( 2.612 -2.396 -6.491) 7.396 2.479 ( 2.612 2.396 -6.491) 7.396 2.648 ( -0.638 -1.943 1.968) 2.838 2.648 ( -0.638 1.943 1.968) 2.838 2.738 ( -0.202 -1.517 -0.377) 1.576 2.738 ( -0.202 1.517 -0.377) 1.576 2.780 ( 0.803 -0.834 -1.198) 1.666 2.780 ( 0.803 0.834 -1.198) 1.666 3.033 ( -1.141 -0.865 3.043) 3.363 3.033 ( -1.141 0.865 3.043) 3.363 3.078 ( 0.409 -1.031 -1.853) 2.160 3.078 ( 0.409 1.031 -1.853) 2.160 3.140 ( 0.765 -2.139 -1.759) 2.873 3.140 ( 0.765 2.139 -1.759) 2.873 3.369 ( -2.442 -2.659 4.797) 6.003 3.369 ( -2.442 2.659 4.797) 6.003 3.531 ( 1.114 -2.732 -1.301) 3.225 3.531 ( 1.114 2.732 -1.301) 3.225 3.666 ( -0.058 -1.572 1.495) 2.170 3.666 ( -0.058 1.572 1.495) 2.170 3.728 ( 1.392 -2.427 -2.966) 4.077 3.728 ( 1.392 2.427 -2.966) 4.077 3.837 ( -0.395 -3.155 1.747) 3.628 3.837 ( -0.395 3.155 1.747) 3.628 3.958 ( -0.790 -8.587 -1.615) 8.773 3.958 ( -0.790 8.587 -1.615) 8.773 4.369 ( 1.256 -2.089 -1.872) 3.073 4.369 ( 1.256 2.089 -1.872) 3.073 4.489 ( 0.425 -2.344 2.254) 3.280 4.489 ( 0.425 2.344 2.254) 3.280======================= Grid point 80 (43/60) =======================q-point: (-0.29 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.618 ( -1.983 -8.335 2.299) 8.871 0.618 ( -1.983 8.335 2.299) 8.871 0.735 ( -0.523 -2.142 -1.853) 2.880 0.735 ( -0.523 2.142 -1.853) 2.880 0.865 ( 1.268 -7.137 -3.256) 7.947 0.865 ( 1.268 7.137 -3.256) 7.947 1.107 ( -1.601 -3.192 0.834) 3.667 1.107 ( -1.601 3.192 0.834) 3.667 1.243 ( 0.128 -1.342 0.639) 1.492 1.243 ( 0.128 1.342 0.639) 1.492 1.412 ( -3.847 -4.668 7.178) 9.386 1.412 ( -3.847 4.668 7.178) 9.386 1.478 ( -0.401 -3.433 -0.753) 3.537 1.478 ( -0.401 3.433 -0.753) 3.537 1.716 ( 0.421 -11.373 -0.751) 11.406 1.716 ( 0.421 11.373 -0.751) 11.406 1.756 ( 1.708 -6.001 -2.972) 6.911 1.756 ( 1.708 6.001 -2.972) 6.911 1.877 ( 0.964 -5.340 -1.872) 5.740 1.877 ( 0.964 5.340 -1.872) 5.740 1.983 ( 0.810 -0.616 -0.831) 1.314 1.983 ( 0.810 0.616 -0.831) 1.314 2.042 ( -0.168 -1.073 0.403) 1.159 2.042 ( -0.168 1.073 0.403) 1.159 2.150 ( -1.764 -2.777 5.146) 6.108 2.150 ( -1.764 2.777 5.146) 6.108 2.272 ( -0.411 -2.127 1.966) 2.926 2.272 ( -0.411 2.127 1.966) 2.926 2.344 ( 0.635 -0.172 -1.128) 1.305 2.344 ( 0.635 0.172 -1.128) 1.305 2.477 ( 2.999 -1.952 -6.591) 7.500 2.477 ( 2.999 1.952 -6.591) 7.500 2.651 ( -0.721 -1.540 1.715) 2.415 2.651 ( -0.721 1.540 1.715) 2.415 2.735 ( 0.187 -1.787 -0.166) 1.804 2.735 ( 0.187 1.787 -0.166) 1.804 2.785 ( 0.624 -1.038 -1.009) 1.576 2.785 ( 0.624 1.038 -1.009) 1.576 3.036 ( -1.234 -0.882 2.924) 3.294 3.036 ( -1.234 0.882 2.924) 3.294 3.070 ( 0.326 -1.343 -1.596) 2.111 3.070 ( 0.326 1.343 -1.596) 2.111 3.140 ( 0.775 -2.042 -1.855) 2.865 3.140 ( 0.775 2.042 -1.855) 2.865 3.364 ( -2.293 -2.866 4.875) 6.102 3.364 ( -2.293 2.866 4.875) 6.102 3.544 ( 1.174 -2.165 -1.044) 2.675 3.544 ( 1.174 2.165 -1.044) 2.675 3.675 ( -0.320 -1.563 1.250) 2.027 3.675 ( -0.320 1.563 1.250) 2.027 3.736 ( 2.127 -2.345 -3.098) 4.430 3.736 ( 2.127 2.345 -3.098) 4.430 3.834 ( -0.882 -2.181 0.717) 2.460 3.834 ( -0.882 2.181 0.717) 2.460 3.927 ( -1.412 -5.803 -0.690) 6.012 3.927 ( -1.412 5.803 -0.690) 6.012 4.373 ( 1.039 -3.273 -2.086) 4.018 4.373 ( 1.039 3.273 -2.086) 4.018 4.543 ( 2.997 -1.241 2.344) 4.002 4.543 ( 2.997 1.241 2.344) 4.002======================= Grid point 82 (44/60) =======================q-point: (-0.14 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.602 ( -1.796 -10.735 1.946) 11.057 0.602 ( -1.796 10.735 1.946) 11.057 0.715 ( 0.277 -3.061 -1.949) 3.639 0.715 ( 0.277 3.061 -1.949) 3.639 0.861 ( 0.869 -8.041 -2.579) 8.489 0.861 ( 0.869 8.041 -2.579) 8.489 1.088 ( -0.958 -3.132 0.481) 3.310 1.088 ( -0.958 3.132 0.481) 3.310 1.244 ( -0.593 -1.796 0.460) 1.947 1.244 ( -0.593 1.796 0.460) 1.947 1.401 ( -3.830 -4.977 7.659) 9.905 1.401 ( -3.830 4.977 7.659) 9.905 1.466 ( -0.103 -3.284 -0.906) 3.408 1.466 ( -0.103 3.284 -0.906) 3.408 1.723 ( 1.047 -10.006 -1.094) 10.119 1.723 ( 1.047 10.006 -1.094) 10.119 1.764 ( 1.514 -4.421 -2.351) 5.232 1.764 ( 1.514 4.421 -2.351) 5.232 1.875 ( 0.582 -5.682 -2.189) 6.116 1.875 ( 0.582 5.682 -2.189) 6.116 1.989 ( 0.570 -0.892 -0.967) 1.434 1.989 ( 0.570 0.892 -0.967) 1.434 2.042 ( -0.114 -1.286 0.144) 1.299 2.042 ( -0.114 1.286 0.144) 1.299 2.158 ( -1.914 -2.781 4.928) 5.973 2.158 ( -1.914 2.781 4.928) 5.973 2.280 ( -0.499 -2.046 1.970) 2.884 2.280 ( -0.499 2.046 1.970) 2.884 2.347 ( 0.580 -0.338 -0.999) 1.204 2.347 ( 0.580 0.338 -0.999) 1.204 2.481 ( 3.186 -1.471 -6.397) 7.296 2.481 ( 3.186 1.471 -6.397) 7.296 2.649 ( -0.802 -0.894 1.275) 1.752 2.649 ( -0.802 0.894 1.275) 1.752 2.743 ( 0.594 -1.859 0.156) 1.957 2.743 ( 0.594 1.859 0.156) 1.957 2.784 ( 0.085 -1.586 -0.703) 1.737 2.784 ( 0.085 1.586 -0.703) 1.737 3.034 ( -1.289 -1.070 2.423) 2.946 3.034 ( -1.289 1.070 2.423) 2.946 3.067 ( 0.511 -1.539 -1.016) 1.914 3.067 ( 0.511 1.539 -1.016) 1.914 3.139 ( 0.796 -1.937 -1.914) 2.837 3.139 ( 0.796 1.937 -1.914) 2.837 3.365 ( -2.179 -2.921 5.343) 6.467 3.365 ( -2.179 2.921 5.343) 6.467 3.554 ( 0.859 -1.819 -1.052) 2.270 3.554 ( 0.859 1.819 -1.052) 2.270 3.674 ( -0.703 -1.209 0.971) 1.702 3.674 ( -0.703 1.209 0.971) 1.702 3.749 ( 1.663 -1.141 -2.900) 3.533 3.749 ( 1.663 1.141 -2.900) 3.533 3.828 ( 0.438 -1.489 -0.452) 1.617 3.828 ( 0.438 1.489 -0.452) 1.617 3.897 ( -1.577 -2.784 -0.074) 3.201 3.897 ( -1.577 2.784 -0.074) 3.201 4.376 ( 1.046 -3.336 -1.914) 3.986 4.376 ( 1.046 3.336 -1.914) 3.986 4.613 ( 2.299 -0.706 1.798) 3.003 4.613 ( 2.299 0.706 1.798) 3.003======================= Grid point 98 (45/60) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.337 ( -1.425 0.000 -10.399) 10.496 0.337 ( 1.425 0.000 10.399) 10.496 0.460 ( 2.290 0.000 -7.769) 8.099 0.460 ( -2.290 0.000 7.769) 8.099 0.764 ( 2.122 0.000 -4.439) 4.920 0.764 ( -2.122 0.000 4.439) 4.920 1.026 ( 8.610 0.000 -21.404) 23.071 1.026 ( -8.610 0.000 21.404) 23.071 1.311 ( 4.133 0.000 -6.628) 7.811 1.311 ( -4.133 0.000 6.628) 7.811 1.387 ( 1.224 0.000 -2.104) 2.434 1.387 ( -1.224 0.000 2.104) 2.434 1.478 ( 0.537 0.000 -1.152) 1.271 1.478 ( -0.537 0.000 1.152) 1.271 1.566 ( 0.324 0.000 -1.485) 1.520 1.566 ( -0.324 0.000 1.485) 1.520 1.890 ( -0.807 0.000 -0.274) 0.852 1.890 ( 0.807 0.000 0.274) 0.852 1.942 ( -0.061 0.000 -0.112) 0.128 1.942 ( 0.061 0.000 0.112) 0.128 2.009 ( 1.066 0.000 -1.027) 1.481 2.009 ( -1.066 0.000 1.027) 1.481 2.026 ( -0.245 0.000 -0.578) 0.628 2.026 ( 0.245 0.000 0.578) 0.628 2.179 ( 0.255 0.000 -1.532) 1.553 2.179 ( -0.255 0.000 1.532) 1.553 2.294 ( 0.227 0.000 -0.741) 0.775 2.294 ( -0.227 0.000 0.741) 0.775 2.524 ( 1.058 0.000 -2.753) 2.949 2.524 ( -1.058 0.000 2.753) 2.949 2.575 ( -0.077 0.000 -1.159) 1.162 2.575 ( 0.077 0.000 1.159) 1.162 2.593 ( -0.350 0.000 -0.548) 0.650 2.593 ( 0.350 0.000 0.548) 0.650 2.720 ( 1.063 0.000 -0.855) 1.364 2.720 ( -1.063 0.000 0.855) 1.364 2.827 ( -0.268 0.000 -0.049) 0.272 2.827 ( 0.268 0.000 0.049) 0.272 2.940 ( -0.059 0.000 -0.166) 0.176 2.940 ( 0.059 0.000 0.166) 0.176 3.002 ( 1.990 0.000 -3.121) 3.701 3.002 ( -1.990 0.000 3.121) 3.701 3.201 ( 0.067 0.000 -0.115) 0.133 3.201 ( -0.067 0.000 0.115) 0.133 3.302 ( 1.887 0.000 -3.395) 3.884 3.302 ( -1.887 0.000 3.395) 3.884 3.502 ( -0.710 0.000 0.008) 0.710 3.502 ( 0.710 0.000 -0.008) 0.710 3.574 ( 0.185 0.000 -0.510) 0.543 3.574 ( -0.185 0.000 0.510) 0.543 3.779 ( -0.532 0.000 -0.264) 0.594 3.779 ( 0.532 0.000 0.264) 0.594 3.869 ( 0.767 0.000 -2.508) 2.623 3.869 ( -0.767 0.000 2.508) 2.623 4.049 ( -6.448 0.000 -1.979) 6.744 4.049 ( 6.448 0.000 1.979) 6.744 4.292 ( 0.447 0.000 -3.191) 3.222 4.292 ( -0.447 0.000 3.191) 3.222 4.400 ( 1.762 0.000 -3.209) 3.660 4.400 ( -1.762 0.000 3.209) 3.660======================= Grid point 100 (46/60) =======================q-point: ( 0.14 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.306 ( 7.547 0.000 -9.708) 12.296 0.441 ( 3.958 0.000 -6.977) 8.021 0.481 ( 4.254 0.000 5.804) 7.196 0.487 ( -1.460 0.000 7.045) 7.195 0.760 ( -2.272 0.000 4.412) 4.963 0.764 ( 2.003 0.000 -5.176) 5.550 1.013 ( 8.957 0.000 -21.096) 22.918 1.041 ( -8.584 0.000 20.823) 22.523 1.290 ( -3.868 0.000 6.497) 7.562 1.325 ( 3.466 0.000 -7.600) 8.353 1.380 ( -1.175 0.000 2.151) 2.451 1.387 ( 0.997 0.000 -2.736) 2.912 1.485 ( -0.227 0.000 2.137) 2.149 1.485 ( 0.578 0.000 0.185) 0.607 1.565 ( 0.874 0.000 -1.416) 1.664 1.574 ( 0.022 0.000 1.205) 1.205 1.868 ( -1.312 0.000 0.167) 1.322 1.894 ( -0.877 0.000 0.942) 1.287 1.944 ( -1.071 0.000 2.430) 2.656 1.946 ( 0.471 0.000 0.261) 0.538 1.998 ( -0.985 0.000 0.814) 1.278 2.009 ( -0.674 0.000 0.162) 0.693 2.032 ( 2.567 0.000 -3.339) 4.212 2.036 ( 0.451 0.000 -0.137) 0.472 2.169 ( 0.091 0.000 -1.367) 1.370 2.182 ( -0.649 0.000 1.110) 1.286 2.291 ( 0.096 0.000 -0.631) 0.638 2.294 ( -0.381 0.000 0.763) 0.853 2.518 ( -0.253 0.000 -1.175) 1.202 2.530 ( -0.956 0.000 3.259) 3.396 2.555 ( 0.483 0.000 -2.445) 2.492 2.569 ( -1.083 0.000 2.071) 2.337 2.602 ( 0.613 0.000 -0.525) 0.808 2.621 ( 1.691 0.000 0.018) 1.692 2.699 ( -1.886 0.000 1.029) 2.149 2.723 ( 0.138 0.000 -0.966) 0.976 2.820 ( -0.153 0.000 -0.721) 0.737 2.830 ( 0.150 0.000 -0.321) 0.354 2.936 ( -0.165 0.000 -0.212) 0.269 2.940 ( -0.193 0.000 0.080) 0.209 2.985 ( -2.755 0.000 3.753) 4.656 3.002 ( 0.731 0.000 -3.171) 3.254 3.197 ( -0.448 0.000 0.161) 0.476 3.197 ( -0.319 0.000 -0.061) 0.325 3.296 ( -1.885 0.000 3.616) 4.077 3.308 ( 1.615 0.000 -3.207) 3.591 3.485 ( -1.305 0.000 0.672) 1.468 3.508 ( -0.054 0.000 0.053) 0.076 3.576 ( 0.414 0.000 -0.498) 0.648 3.576 ( -0.128 0.000 0.563) 0.578 3.763 ( -0.345 0.000 -1.394) 1.436 3.786 ( 0.403 0.000 -0.542) 0.675 3.863 ( 0.960 0.000 -2.608) 2.779 3.873 ( -0.909 0.000 2.232) 2.410 3.946 ( -6.012 0.000 6.349) 8.744 4.126 ( -3.289 0.000 4.395) 5.489 4.259 ( -0.283 0.000 -4.761) 4.769 4.293 ( -1.294 0.000 1.611) 2.066 4.391 ( -1.452 0.000 2.711) 3.076 4.399 ( 1.551 0.000 -4.301) 4.572======================= Grid point 101 (47/60) =======================q-point: ( 0.29 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.419 ( 9.632 0.000 -4.473) 10.620 0.455 ( 4.672 0.000 -7.823) 9.112 0.512 ( -1.722 0.000 5.968) 6.211 0.591 ( 2.257 0.000 4.190) 4.759 0.754 ( -2.634 0.000 5.080) 5.722 0.754 ( 2.021 0.000 -5.928) 6.263 1.014 ( 9.527 0.000 -20.315) 22.438 1.048 ( -8.767 0.000 20.009) 21.845 1.279 ( -3.213 0.000 6.669) 7.402 1.313 ( 2.030 0.000 -7.176) 7.458 1.382 ( -0.261 0.000 1.398) 1.422 1.383 ( 0.983 0.000 -2.443) 2.634 1.497 ( 0.350 0.000 0.544) 0.647 1.499 ( -0.152 0.000 1.814) 1.820 1.574 ( 1.194 0.000 -1.140) 1.651 1.584 ( 0.081 0.000 0.837) 0.841 1.851 ( -0.839 0.000 0.617) 1.042 1.879 ( -1.289 0.000 0.662) 1.449 1.944 ( -1.601 0.000 3.884) 4.201 1.959 ( 1.056 0.000 -0.937) 1.411 1.984 ( -0.846 0.000 -0.173) 0.863 1.995 ( -0.983 0.000 0.235) 1.011 2.038 ( -0.401 0.000 0.864) 0.953 2.050 ( 2.403 0.000 -3.993) 4.660 2.165 ( 0.253 0.000 -0.524) 0.582 2.177 ( -0.511 0.000 0.476) 0.698 2.288 ( 0.125 0.000 -0.654) 0.665 2.292 ( -0.570 0.000 0.792) 0.975 2.505 ( 0.189 0.000 -0.849) 0.870 2.541 ( -0.875 0.000 3.350) 3.462 2.558 ( 2.053 0.000 -3.428) 3.996 2.577 ( -0.445 0.000 3.191) 3.222 2.595 ( -1.396 0.000 0.520) 1.490 2.641 ( 0.917 0.000 -1.272) 1.568 2.679 ( -0.982 0.000 1.093) 1.469 2.713 ( -0.260 0.000 -1.163) 1.192 2.812 ( 0.136 0.000 -1.155) 1.163 2.827 ( -0.298 0.000 -0.213) 0.366 2.933 ( 0.043 0.000 -0.517) 0.518 2.935 ( -0.347 0.000 -0.263) 0.435 2.968 ( -2.507 0.000 4.072) 4.782 2.983 ( 0.446 0.000 -3.557) 3.584 3.189 ( -0.538 0.000 0.128) 0.553 3.190 ( -0.437 0.000 -0.067) 0.443 3.293 ( -1.630 0.000 3.740) 4.080 3.309 ( 1.310 0.000 -3.227) 3.483 3.472 ( -0.884 0.000 1.200) 1.490 3.501 ( -0.480 0.000 -0.577) 0.750 3.577 ( -0.207 0.000 0.482) 0.525 3.579 ( 0.406 0.000 -0.628) 0.747 3.754 ( 0.728 0.000 -1.378) 1.558 3.787 ( 0.483 0.000 -1.056) 1.161 3.862 ( 1.211 0.000 -2.614) 2.881 3.871 ( -1.230 0.000 2.169) 2.493 3.921 ( -4.690 0.000 10.097) 11.133 4.024 ( -4.685 0.000 -5.204) 7.002 4.217 ( 0.586 0.000 -5.554) 5.585 4.273 ( -3.241 0.000 3.300) 4.625 4.392 ( 1.869 0.000 -4.956) 5.297 4.392 ( -1.581 0.000 3.802) 4.117======================= Grid point 102 (48/60) =======================q-point: ( 0.43 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.483 ( 4.690 0.000 -6.778) 8.242 0.506 ( -2.779 0.000 5.581) 6.235 0.555 ( 6.068 0.000 -1.862) 6.347 0.618 ( -2.223 0.000 2.370) 3.249 0.746 ( 2.526 0.000 -6.144) 6.644 0.747 ( -2.848 0.000 5.825) 6.483 1.028 ( 9.774 0.000 -19.797) 22.078 1.044 ( -9.316 0.000 19.698) 21.790 1.280 ( -2.585 0.000 6.655) 7.139 1.292 ( 1.990 0.000 -6.719) 7.007 1.384 ( 0.843 0.000 -1.463) 1.689 1.387 ( -0.383 0.000 0.914) 0.991 1.505 ( 0.217 0.000 0.102) 0.240 1.506 ( -0.200 0.000 0.824) 0.848 1.585 ( 0.872 0.000 -0.871) 1.233 1.589 ( -0.252 0.000 0.734) 0.776 1.849 ( 0.011 0.000 0.759) 0.759 1.861 ( -0.827 0.000 -0.231) 0.859 1.951 ( -1.102 0.000 3.891) 4.045 1.965 ( 0.803 0.000 -3.121) 3.223 1.969 ( 0.488 0.000 -0.924) 1.045 1.979 ( -1.205 0.000 0.961) 1.541 2.042 ( -0.929 0.000 3.222) 3.354 2.052 ( 1.473 0.000 -4.177) 4.429 2.168 ( 0.209 0.000 0.097) 0.230 2.172 ( -0.196 0.000 -0.034) 0.199 2.286 ( 0.348 0.000 -0.831) 0.901 2.287 ( -0.601 0.000 0.877) 1.063 2.517 ( 1.791 0.000 -0.991) 2.047 2.542 ( -1.639 0.000 1.659) 2.332 2.567 ( 2.020 0.000 -3.829) 4.329 2.572 ( -2.129 0.000 3.278) 3.909 2.602 ( 0.075 0.000 3.586) 3.587 2.632 ( 0.021 0.000 -2.999) 2.999 2.681 ( 0.051 0.000 1.195) 1.196 2.696 ( -0.366 0.000 -1.346) 1.395 2.810 ( 0.642 0.000 -1.034) 1.217 2.817 ( -0.757 0.000 0.416) 0.864 2.927 ( -0.071 0.000 -0.313) 0.321 2.928 ( -0.084 0.000 -0.382) 0.391 2.962 ( -1.627 0.000 3.731) 4.071 2.967 ( 0.929 0.000 -3.344) 3.471 3.182 ( -0.227 0.000 0.103) 0.249 3.183 ( -0.196 0.000 -0.100) 0.220 3.297 ( -1.319 0.000 3.701) 3.929 3.304 ( 1.168 0.000 -3.480) 3.671 3.473 ( -0.204 0.000 1.382) 1.397 3.485 ( -0.338 0.000 -1.244) 1.289 3.577 ( -0.172 0.000 0.490) 0.519 3.579 ( 0.184 0.000 -0.648) 0.673 3.765 ( 1.229 0.000 -0.539) 1.342 3.783 ( -0.394 0.000 -0.655) 0.765 3.864 ( 1.254 0.000 -2.553) 2.844 3.866 ( -1.217 0.000 2.320) 2.620 3.920 ( -4.581 0.000 10.355) 11.323 3.936 ( 1.315 0.000 -8.380) 8.482 4.204 ( 2.863 0.000 -5.156) 5.897 4.233 ( -4.047 0.000 3.929) 5.640 4.389 ( 2.232 0.000 -4.960) 5.439 4.391 ( -2.158 0.000 4.483) 4.975======================= Grid point 106 (49/60) =======================q-point: ( 0.00 0.17 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.371 ( -0.005 3.463 -9.720) 10.318 0.371 ( 0.005 3.463 9.720) 10.318 0.625 ( 1.576 10.340 -6.968) 12.568 0.625 ( -1.576 10.340 6.968) 12.568 0.798 ( 0.875 2.731 -2.140) 3.579 0.798 ( -0.875 2.731 2.140) 3.579 1.076 ( 6.227 5.938 -15.283) 17.538 1.076 ( -6.227 5.938 15.283) 17.538 1.231 ( 3.157 -5.563 -5.479) 8.422 1.231 ( -3.157 -5.563 5.479) 8.422 1.393 ( 0.261 -1.392 -0.822) 1.638 1.393 ( -0.261 -1.392 0.822) 1.638 1.490 ( 0.589 0.594 -1.953) 2.124 1.490 ( -0.589 0.594 1.953) 2.124 1.552 ( 0.253 -0.252 -1.682) 1.719 1.552 ( -0.253 -0.252 1.682) 1.719 1.835 ( 2.092 -4.490 -4.365) 6.603 1.835 ( -2.092 -4.490 4.365) 6.603 1.915 ( 0.290 -1.008 -1.462) 1.800 1.915 ( -0.290 -1.008 1.462) 1.800 2.031 ( 0.638 0.776 -0.891) 1.343 2.031 ( -0.638 0.776 0.891) 1.343 2.063 ( -0.049 2.631 -0.777) 2.743 2.063 ( 0.049 2.631 0.777) 2.743 2.194 ( 1.291 1.257 -3.518) 3.953 2.194 ( -1.291 1.257 3.518) 3.953 2.298 ( 0.320 -0.021 -2.107) 2.131 2.298 ( -0.320 -0.021 2.107) 2.131 2.405 ( 1.384 -6.263 -2.222) 6.788 2.405 ( -1.384 -6.263 2.222) 6.788 2.568 ( 0.703 -1.931 -1.005) 2.288 2.568 ( -0.703 -1.931 1.005) 2.288 2.601 ( -0.411 1.546 -0.459) 1.664 2.601 ( 0.411 1.546 0.459) 1.664 2.718 ( 0.317 -1.327 -1.426) 1.973 2.718 ( -0.317 -1.327 1.426) 1.973 2.849 ( 1.025 -2.353 -1.710) 3.084 2.849 ( -1.025 -2.353 1.710) 3.084 2.957 ( 0.738 4.775 -1.689) 5.118 2.957 ( -0.738 4.775 1.689) 5.118 3.031 ( 0.876 1.626 -1.622) 2.458 3.031 ( -0.876 1.626 1.622) 2.458 3.181 ( 1.213 -1.918 -1.871) 2.941 3.181 ( -1.213 -1.918 1.871) 2.941 3.357 ( 0.760 3.920 -1.945) 4.442 3.357 ( -0.760 3.920 1.945) 4.442 3.438 ( 0.149 -0.674 -0.582) 0.903 3.438 ( -0.149 -0.674 0.582) 0.903 3.629 ( 1.326 0.834 -3.660) 3.981 3.629 ( -1.326 0.834 3.660) 3.981 3.808 ( -0.145 -0.184 -0.696) 0.734 3.808 ( 0.145 -0.184 0.696) 0.734 3.894 ( 2.308 -0.947 -4.962) 5.554 3.894 ( -2.308 -0.947 4.962) 5.554 4.029 ( -2.785 1.900 -3.504) 4.862 4.029 ( 2.785 1.900 3.504) 4.862 4.203 ( -0.884 -3.027 -1.399) 3.450 4.203 ( 0.884 -3.027 1.399) 3.450 4.524 ( -1.017 6.679 -0.986) 6.828 4.524 ( 1.017 6.679 0.986) 6.828======================= Grid point 108 (50/60) =======================q-point: ( 0.14 0.17 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.352 ( 6.477 4.395 -8.743) 11.735 0.476 ( 3.303 1.738 6.266) 7.294 0.611 ( 3.032 9.864 -5.877) 11.876 0.661 ( -0.017 10.032 4.407) 10.957 0.787 ( -0.967 2.810 0.745) 3.064 0.803 ( -0.215 2.982 0.465) 3.025 1.064 ( 4.744 5.797 -11.651) 13.852 1.086 ( -4.674 5.911 11.343) 13.618 1.210 ( -1.953 -5.497 2.634) 6.400 1.249 ( 2.237 -5.297 -4.009) 7.009 1.381 ( -0.566 -1.436 0.095) 1.546 1.399 ( 0.224 -1.006 -0.204) 1.050 1.489 ( 0.503 0.496 -0.693) 0.989 1.501 ( -0.122 0.179 1.775) 1.788 1.549 ( 0.755 -0.433 -1.201) 1.483 1.564 ( -0.021 0.079 1.614) 1.616 1.832 ( -2.208 -4.490 4.508) 6.735 1.835 ( 0.865 -3.604 -2.412) 4.422 1.903 ( 0.295 -1.734 -0.979) 2.013 1.932 ( 0.638 -0.736 -0.079) 0.977 2.015 ( -1.228 0.693 1.200) 1.851 2.044 ( 0.530 0.895 -0.213) 1.062 2.050 ( -0.425 3.000 -0.672) 3.103 2.070 ( 0.180 1.734 0.016) 1.743 2.187 ( 1.237 1.440 -3.684) 4.144 2.195 ( -1.530 1.189 2.972) 3.548 2.284 ( -0.016 -0.254 -1.718) 1.736 2.306 ( -0.577 -0.115 1.766) 1.861 2.395 ( -0.936 -6.041 1.428) 6.277 2.419 ( 1.320 -6.259 -1.368) 6.541 2.549 ( -1.555 -2.041 1.535) 2.990 2.581 ( 0.771 -2.233 -1.103) 2.607 2.595 ( -0.161 2.345 0.910) 2.521 2.623 ( 1.376 0.613 -0.178) 1.517 2.705 ( -0.468 -1.502 -0.925) 1.825 2.717 ( -0.829 -0.409 0.753) 1.192 2.838 ( -0.784 -2.552 0.737) 2.769 2.857 ( 0.715 -2.452 -1.114) 2.786 2.949 ( -0.536 5.148 -0.211) 5.180 2.954 ( -0.000 4.790 -0.895) 4.873 3.026 ( -1.176 1.932 1.765) 2.869 3.031 ( 0.389 1.792 -1.285) 2.239 3.171 ( -1.434 -1.886 1.965) 3.078 3.184 ( 0.686 -1.721 -1.640) 2.474 3.357 ( 0.599 3.157 -1.114) 3.401 3.360 ( -0.518 4.617 1.410) 4.855 3.429 ( -0.510 -0.488 0.256) 0.751 3.445 ( 0.323 -0.655 -0.194) 0.756 3.622 ( 0.639 0.686 -2.436) 2.610 3.635 ( -1.044 1.108 2.565) 2.983 3.781 ( -1.412 -0.495 -0.677) 1.643 3.819 ( 0.545 -0.016 -0.938) 1.085 3.873 ( -2.451 -2.955 2.801) 4.753 3.896 ( -0.489 -1.130 0.246) 1.256 3.970 ( -1.156 8.768 -0.667) 8.869 4.093 ( -1.889 -3.283 3.857) 5.406 4.139 ( -0.832 -0.372 -0.820) 1.226 4.253 ( 2.460 -4.031 -1.571) 4.976 4.484 ( -2.922 5.630 0.759) 6.388 4.521 ( -2.466 6.932 0.516) 7.375======================= Grid point 109 (51/60) =======================q-point: ( 0.29 0.17 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.442 ( 8.634 3.018 -5.250) 10.546 0.565 ( 3.320 2.942 0.593) 4.475 0.641 ( 3.404 7.502 -2.345) 8.566 0.685 ( -0.918 9.244 3.153) 9.810 0.777 ( -1.206 3.266 1.692) 3.871 0.797 ( -0.821 3.145 0.235) 3.259 1.063 ( 5.568 5.652 -11.853) 14.263 1.089 ( -5.320 5.508 11.881) 14.135 1.205 ( -0.699 -4.920 1.931) 5.332 1.245 ( 0.961 -4.894 -3.950) 6.362 1.377 ( 0.019 -1.304 0.072) 1.307 1.398 ( -0.173 -0.869 -0.153) 0.899 1.496 ( 0.745 0.064 -0.389) 0.843 1.511 ( -0.286 -0.282 1.548) 1.599 1.559 ( 1.190 -0.151 -0.813) 1.449 1.575 ( -0.127 0.240 1.360) 1.387 1.828 ( -0.625 -3.341 0.863) 3.507 1.830 ( -1.049 -3.318 1.815) 3.925 1.908 ( 1.247 -2.542 -1.653) 3.278 1.934 ( -0.423 -0.449 0.340) 0.704 2.007 ( -0.658 0.855 1.162) 1.586 2.037 ( -0.496 3.379 -0.615) 3.470 2.047 ( 0.002 1.198 0.134) 1.205 2.070 ( -0.029 0.447 -0.438) 0.626 2.182 ( 1.295 1.435 -3.289) 3.815 2.189 ( -1.493 0.922 2.575) 3.116 2.274 ( 0.248 -0.575 -1.194) 1.348 2.304 ( -1.083 -0.230 1.265) 1.681 2.396 ( -0.049 -5.765 1.199) 5.888 2.427 ( 0.784 -6.273 -1.342) 6.463 2.542 ( -0.917 -2.597 2.489) 3.712 2.582 ( 0.549 -2.729 -1.719) 3.272 2.604 ( -0.139 2.412 1.874) 3.058 2.640 ( 0.901 0.381 -1.019) 1.413 2.689 ( -0.768 -0.990 -0.105) 1.257 2.703 ( -0.837 0.374 -0.150) 0.928 2.834 ( -0.378 -2.765 0.726) 2.884 2.856 ( 0.270 -2.669 -1.396) 3.024 2.938 ( -0.752 5.651 0.446) 5.718 2.944 ( 0.216 5.050 -1.750) 5.349 3.018 ( -1.074 2.272 1.653) 3.008 3.025 ( 0.117 2.348 -1.132) 2.609 3.164 ( -1.108 -1.663 2.154) 2.938 3.180 ( 0.399 -1.321 -1.699) 2.189 3.359 ( 0.019 3.105 0.093) 3.107 3.360 ( -0.087 4.425 0.071) 4.426 3.425 ( -0.245 -0.194 0.631) 0.704 3.445 ( -0.018 -0.451 -0.551) 0.712 3.615 ( 0.543 0.749 -1.867) 2.084 3.631 ( -1.443 1.250 2.193) 2.907 3.759 ( -0.269 -1.074 -0.286) 1.144 3.813 ( -0.338 -0.333 -0.766) 0.901 3.859 ( -0.757 -3.336 0.784) 3.510 3.883 ( -1.865 -2.990 2.083) 4.094 3.962 ( -0.023 9.886 0.204) 9.888 4.030 ( -3.474 5.401 -0.610) 6.451 4.163 ( 1.178 -3.013 0.895) 3.357 4.263 ( 0.146 -4.240 -1.764) 4.595 4.437 ( -2.751 5.461 0.869) 6.176 4.464 ( -2.539 4.781 -1.244) 5.554======================= Grid point 110 (52/60) =======================q-point: ( 0.43 0.17 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.551 ( 6.213 2.248 -2.561) 7.086 0.604 ( 0.200 2.526 -0.541) 2.591 0.670 ( 1.480 7.502 -1.733) 7.840 0.681 ( -1.935 9.061 3.237) 9.814 0.774 ( -0.598 3.201 1.639) 3.645 0.782 ( -0.444 3.001 -0.681) 3.110 1.073 ( 6.123 5.466 -12.145) 14.659 1.085 ( -5.930 5.359 12.375) 14.731 1.212 ( -0.130 -4.517 1.709) 4.831 1.227 ( 0.240 -4.529 -2.740) 5.299 1.382 ( 0.437 -1.241 0.051) 1.317 1.391 ( -0.441 -1.102 -0.097) 1.191 1.507 ( 0.830 -0.227 -0.704) 1.112 1.513 ( -0.665 -0.371 1.145) 1.375 1.574 ( 1.015 0.145 -0.848) 1.331 1.580 ( -0.483 0.233 1.099) 1.223 1.825 ( 0.643 -2.723 -1.473) 3.162 1.827 ( -1.340 -3.259 2.659) 4.414 1.917 ( 1.199 -2.094 -1.543) 2.864 1.926 ( -0.911 -1.042 0.968) 1.688 2.010 ( 0.097 1.995 0.725) 2.125 2.022 ( -0.587 3.025 -0.544) 3.129 2.052 ( 0.019 0.904 1.038) 1.377 2.062 ( -0.078 0.298 -1.139) 1.180 2.181 ( 1.223 1.026 -2.658) 3.100 2.184 ( -1.296 0.766 2.401) 2.834 2.276 ( 0.837 -0.645 -0.768) 1.306 2.289 ( -1.256 -0.466 0.789) 1.555 2.410 ( 0.448 -5.822 1.040) 5.932 2.424 ( -0.008 -6.145 -1.175) 6.256 2.554 ( -0.284 -3.165 2.844) 4.264 2.572 ( 0.166 -3.189 -2.313) 3.943 2.620 ( -0.065 1.901 2.344) 3.019 2.637 ( 0.247 0.994 -2.306) 2.524 2.681 ( -0.461 -0.205 1.119) 1.227 2.688 ( -0.187 0.364 -1.056) 1.133 2.836 ( -0.122 -2.767 1.101) 2.981 2.846 ( 0.024 -2.725 -1.469) 3.096 2.932 ( -0.656 5.720 1.328) 5.909 2.935 ( 0.425 5.425 -1.872) 5.755 3.015 ( -0.578 2.552 1.346) 2.942 3.019 ( 0.196 2.607 -1.147) 2.855 3.165 ( -0.634 -1.277 2.090) 2.530 3.173 ( 0.383 -1.092 -1.872) 2.201 3.358 ( -0.683 3.941 1.554) 4.291 3.359 ( 0.613 3.365 -1.551) 3.755 3.429 ( -0.021 -0.073 0.862) 0.865 3.437 ( -0.122 -0.214 -0.836) 0.871 3.613 ( 0.800 0.932 -1.460) 1.908 3.620 ( -1.322 1.174 1.624) 2.400 3.767 ( 1.134 -1.503 -0.019) 1.883 3.793 ( -1.487 -1.258 -0.044) 1.949 3.856 ( 2.273 -3.654 -4.635) 6.325 3.867 ( -3.144 -3.473 5.306) 7.078 3.967 ( 0.254 10.168 0.544) 10.185 3.983 ( -1.179 9.738 -0.766) 9.839 4.193 ( 1.791 -2.582 0.385) 3.166 4.234 ( -1.846 -3.148 -1.014) 3.788 4.411 ( -0.249 3.953 -0.040) 3.961 4.423 ( -1.292 3.098 -0.347) 3.374======================= Grid point 114 (53/60) =======================q-point: ( 0.00 0.33 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.480 ( 1.502 6.827 -7.197) 10.033 0.480 ( -1.502 6.827 7.197) 10.033 0.750 ( 0.926 1.250 -2.761) 3.169 0.750 ( -0.926 1.250 2.761) 3.169 0.828 ( 1.907 -0.188 -4.901) 5.263 0.828 ( -1.907 -0.188 4.901) 5.263 1.106 ( 1.988 -2.926 -4.431) 5.670 1.106 ( -1.988 -2.926 4.431) 5.670 1.307 ( 0.066 -4.587 -1.324) 4.775 1.307 ( -0.066 -4.587 1.324) 4.775 1.321 ( 3.653 11.798 -8.140) 14.792 1.321 ( -3.653 11.798 8.140) 14.792 1.495 ( 1.900 0.352 -4.374) 4.782 1.495 ( -1.900 0.352 4.374) 4.782 1.599 ( -0.107 4.575 -1.738) 4.896 1.599 ( 0.107 4.575 1.738) 4.896 1.744 ( 3.138 -3.820 -7.245) 8.771 1.744 ( -3.138 -3.820 7.245) 8.771 1.901 ( -0.286 -0.669 -0.671) 0.989 1.901 ( 0.286 -0.669 0.671) 0.989 2.022 ( -0.093 -1.570 -0.826) 1.776 2.022 ( 0.093 -1.570 0.826) 1.776 2.083 ( 1.131 -2.428 -1.880) 3.272 2.083 ( -1.131 -2.428 1.880) 3.272 2.228 ( 2.053 1.813 -5.062) 5.756 2.228 ( -2.053 1.813 5.062) 5.756 2.288 ( 1.022 0.168 -2.402) 2.616 2.288 ( -1.022 0.168 2.402) 2.616 2.322 ( 0.927 -1.884 -1.004) 2.327 2.322 ( -0.927 -1.884 1.004) 2.327 2.486 ( 2.066 -5.299 -3.226) 6.538 2.486 ( -2.066 -5.299 3.226) 6.538 2.636 ( 0.588 1.419 -0.601) 1.650 2.636 ( -0.588 1.419 0.601) 1.650 2.717 ( -0.135 1.768 -0.920) 1.998 2.717 ( 0.135 1.768 0.920) 1.998 2.804 ( 0.007 -1.552 -0.662) 1.687 2.804 ( -0.007 -1.552 0.662) 1.687 3.042 ( 0.831 2.470 -1.634) 3.076 3.042 ( -0.831 2.470 1.634) 3.076 3.055 ( 0.285 0.941 -1.125) 1.494 3.055 ( -0.285 0.941 1.125) 1.494 3.129 ( 1.703 -2.344 -3.135) 4.269 3.129 ( -1.703 -2.344 3.135) 4.269 3.424 ( 1.018 2.539 -3.838) 4.713 3.424 ( -1.018 2.539 3.838) 4.713 3.491 ( 0.852 3.813 -1.598) 4.221 3.491 ( -0.852 3.813 1.598) 4.221 3.637 ( 0.555 1.008 -2.088) 2.384 3.637 ( -0.555 1.008 2.088) 2.384 3.766 ( -0.674 -3.287 -0.250) 3.365 3.766 ( 0.674 -3.287 0.250) 3.365 3.829 ( 2.378 -2.068 -4.674) 5.637 3.829 ( -2.378 -2.068 4.674) 5.637 3.983 ( 3.037 -6.419 -2.442) 7.510 3.983 ( -3.037 -6.419 2.442) 7.510 4.281 ( -0.150 6.767 -2.727) 7.297 4.281 ( 0.150 6.767 2.727) 7.297 4.625 ( -0.943 3.027 -1.093) 3.354 4.625 ( 0.943 3.027 1.093) 3.354======================= Grid point 116 (54/60) =======================q-point: ( 0.14 0.33 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.480 ( 4.467 7.602 -5.863) 10.589 0.538 ( 1.665 4.424 5.447) 7.212 0.737 ( 0.435 1.164 -2.059) 2.405 0.754 ( 0.923 0.606 -2.303) 2.554 0.829 ( 0.674 -0.619 -1.221) 1.525 0.840 ( -1.818 0.454 5.848) 6.141 1.107 ( 0.604 -2.758 -0.542) 2.875 1.116 ( 0.900 -2.341 -0.419) 2.543 1.300 ( 0.015 -4.939 -0.505) 4.964 1.311 ( -0.741 3.697 1.406) 4.024 1.319 ( 0.873 12.002 -2.178) 12.230 1.329 ( 0.152 4.168 1.053) 4.301 1.498 ( 1.305 0.177 -2.114) 2.490 1.498 ( -0.373 0.552 1.421) 1.569 1.587 ( 0.106 4.209 -0.900) 4.306 1.616 ( -0.112 4.650 2.163) 5.130 1.744 ( 2.157 -4.167 -4.696) 6.638 1.747 ( -1.985 -3.531 4.941) 6.390 1.889 ( -0.297 -0.495 -0.444) 0.728 1.914 ( 0.409 -1.039 0.391) 1.183 2.006 ( -0.930 -1.492 0.100) 1.760 2.032 ( 0.066 -2.167 0.441) 2.213 2.069 ( -0.965 -2.028 0.887) 2.415 2.091 ( 0.339 -2.167 -0.804) 2.336 2.221 ( 1.210 1.420 -3.934) 4.354 2.228 ( -2.150 1.997 4.274) 5.184 2.279 ( -0.183 0.617 -0.839) 1.058 2.285 ( -0.084 -0.428 -0.666) 0.796 2.317 ( -0.723 -1.304 1.623) 2.204 2.334 ( 0.746 -2.322 -0.467) 2.483 2.468 ( -2.098 -5.134 2.529) 6.095 2.497 ( 1.413 -5.331 -2.852) 6.209 2.632 ( -0.566 1.459 1.205) 1.975 2.647 ( 0.882 1.078 -0.435) 1.460 2.709 ( 0.134 1.976 -1.097) 2.264 2.726 ( -0.061 1.678 0.757) 1.842 2.795 ( -0.245 -1.391 -0.692) 1.573 2.807 ( -0.174 -1.840 0.173) 1.856 3.036 ( -0.321 2.336 -0.077) 2.359 3.043 ( 0.441 3.116 -1.229) 3.378 3.054 ( 0.322 0.885 -0.630) 1.133 3.059 ( -0.460 0.984 1.462) 1.821 3.123 ( -1.511 -2.119 2.896) 3.894 3.135 ( 1.445 -2.370 -2.768) 3.920 3.409 ( 0.728 2.517 -3.434) 4.319 3.432 ( -1.410 2.276 3.432) 4.352 3.486 ( -0.508 3.742 0.828) 3.866 3.500 ( 0.862 3.599 -0.819) 3.790 3.626 ( -0.121 1.079 -0.634) 1.258 3.647 ( 0.060 1.138 0.751) 1.364 3.740 ( -1.839 -2.568 0.351) 3.178 3.775 ( 0.025 -3.672 -0.365) 3.690 3.814 ( -0.793 -1.447 0.365) 1.689 3.834 ( 0.117 -1.977 -0.991) 2.214 3.972 ( -0.708 -6.435 3.767) 7.490 4.030 ( 3.787 -6.279 -2.297) 7.684 4.248 ( -0.921 8.370 -2.404) 8.757 4.295 ( -0.951 5.801 2.308) 6.315 4.581 ( -3.142 3.592 0.227) 4.778 4.619 ( -2.664 2.427 0.804) 3.692======================= Grid point 117 (55/60) =======================q-point: ( 0.29 0.33 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.537 ( 6.170 5.886 -4.863) 9.817 0.610 ( 1.641 2.767 3.842) 5.011 0.735 ( 0.114 -0.660 0.286) 0.728 0.756 ( 2.151 1.501 -3.937) 4.731 0.826 ( -0.201 -0.449 -0.584) 0.763 0.846 ( -2.616 0.091 5.087) 5.721 1.119 ( 1.623 -2.181 -1.669) 3.190 1.130 ( 0.547 -1.348 0.610) 1.577 1.298 ( 0.208 -1.851 -0.599) 1.957 1.307 ( -1.674 5.840 3.093) 6.817 1.319 ( 2.800 10.208 -6.053) 12.193 1.337 ( -1.323 1.825 3.238) 3.946 1.503 ( 0.064 0.498 0.478) 0.693 1.505 ( 1.056 0.424 -1.483) 1.870 1.591 ( 0.922 3.503 -0.477) 3.653 1.627 ( -0.599 4.522 2.038) 4.996 1.746 ( 1.173 -4.166 -2.357) 4.928 1.750 ( -1.140 -3.666 2.825) 4.767 1.886 ( 0.381 -0.711 -0.541) 0.971 1.919 ( -0.276 -1.052 0.401) 1.160 1.995 ( -0.504 -1.816 0.711) 2.014 2.031 ( -0.447 -2.844 0.069) 2.880 2.064 ( -0.234 -1.576 0.630) 1.713 2.084 ( -0.353 -1.356 -0.411) 1.460 2.211 ( 0.735 1.120 -2.753) 3.062 2.219 ( -1.925 2.099 2.867) 4.041 2.271 ( 0.220 1.126 -1.144) 1.620 2.279 ( -0.437 -0.773 0.352) 0.955 2.319 ( -0.307 -1.404 1.144) 1.837 2.339 ( 0.240 -2.650 -0.668) 2.744 2.456 ( -1.663 -5.062 3.232) 6.232 2.492 ( 0.922 -5.306 -3.520) 6.434 2.634 ( -0.565 1.336 1.994) 2.466 2.657 ( 0.848 0.751 -1.306) 1.728 2.705 ( 0.264 2.176 -0.651) 2.286 2.726 ( -0.449 1.774 0.518) 1.902 2.787 ( -0.074 -1.528 -0.604) 1.645 2.802 ( -0.427 -2.046 -0.088) 2.092 3.030 ( -0.037 2.692 -0.402) 2.722 3.039 ( 0.131 3.227 -0.962) 3.370 3.055 ( 0.344 1.342 -0.606) 1.512 3.061 ( -0.644 1.052 1.399) 1.865 3.123 ( -1.067 -1.837 2.903) 3.597 3.137 ( 1.222 -2.239 -2.676) 3.697 3.399 ( 1.115 2.271 -3.058) 3.969 3.428 ( -1.931 2.259 3.113) 4.303 3.486 ( -0.304 3.140 0.845) 3.266 3.505 ( 0.422 3.044 -1.072) 3.255 3.624 ( 0.093 1.661 0.182) 1.673 3.649 ( -0.344 1.445 0.276) 1.510 3.715 ( -1.068 -2.181 0.646) 2.513 3.760 ( -0.885 -3.592 -0.976) 3.826 3.808 ( 0.694 -0.888 -1.683) 2.026 3.830 ( -0.976 -0.811 2.295) 2.622 4.005 ( 0.482 -6.258 4.240) 7.575 4.073 ( 3.535 -6.875 -4.090) 8.746 4.217 ( -0.652 10.049 -1.213) 10.143 4.284 ( -2.092 6.299 1.840) 6.888 4.526 ( -3.220 3.189 1.031) 4.647 4.554 ( -3.569 2.726 -1.117) 4.627======================= Grid point 118 (56/60) =======================q-point: ( 0.43 0.33 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.609 ( 5.127 3.578 -3.810) 7.321 0.644 ( -1.350 2.396 3.044) 4.103 0.746 ( -0.171 -0.694 2.407) 2.511 0.760 ( 1.391 0.801 -3.787) 4.113 0.819 ( 0.794 -0.114 -1.822) 1.991 0.830 ( -2.763 0.000 3.870) 4.755 1.135 ( 1.639 -1.439 -2.024) 2.976 1.141 ( -0.547 -0.961 1.637) 1.976 1.298 ( 0.751 3.262 -1.539) 3.684 1.301 ( -1.459 4.562 2.622) 5.461 1.324 ( 3.105 5.950 -6.014) 9.012 1.333 ( -2.542 2.938 4.743) 6.131 1.508 ( 0.327 0.535 -0.209) 0.661 1.510 ( 0.158 0.553 -0.219) 0.615 1.609 ( 1.453 3.345 -0.868) 3.749 1.625 ( -1.211 3.962 1.485) 4.401 1.748 ( 0.677 -4.019 -1.176) 4.242 1.751 ( -0.708 -3.857 1.457) 4.184 1.895 ( 1.038 -0.886 -0.544) 1.469 1.910 ( -1.002 -0.902 0.469) 1.427 2.000 ( 0.277 -2.325 0.985) 2.540 2.017 ( -0.670 -2.872 -0.694) 3.030 2.069 ( 0.181 -1.216 0.433) 1.304 2.076 ( -0.298 -1.004 -0.212) 1.068 2.205 ( 0.640 1.332 -1.686) 2.242 2.208 ( -1.188 1.785 1.692) 2.732 2.269 ( 0.685 0.986 -1.328) 1.790 2.274 ( -0.864 0.080 1.163) 1.451 2.325 ( 0.126 -2.258 0.735) 2.378 2.334 ( -0.100 -2.731 -0.741) 2.831 2.460 ( -1.084 -5.166 3.906) 6.567 2.476 ( 0.778 -5.281 -3.991) 6.665 2.643 ( -0.514 1.174 2.546) 2.850 2.654 ( 0.583 0.876 -2.468) 2.683 2.709 ( 0.447 2.135 0.030) 2.182 2.719 ( -0.583 1.951 0.146) 2.041 2.785 ( 0.207 -1.863 -0.102) 1.877 2.792 ( -0.454 -2.055 -0.226) 2.117 3.029 ( 0.046 3.026 0.081) 3.027 3.033 ( -0.034 3.177 -0.638) 3.240 3.057 ( 0.383 1.523 -0.566) 1.669 3.059 ( -0.530 1.323 0.887) 1.679 3.130 ( -0.828 -1.806 2.759) 3.400 3.135 ( 0.965 -2.017 -2.644) 3.462 3.401 ( 1.706 2.232 -2.775) 3.949 3.414 ( -2.101 2.335 2.813) 4.217 3.490 ( 0.046 2.499 0.814) 2.628 3.499 ( -0.066 2.521 -0.982) 2.706 3.631 ( 0.280 2.099 0.488) 2.173 3.641 ( -0.503 1.892 -0.152) 1.964 3.715 ( 0.322 -2.379 0.783) 2.525 3.734 ( -0.948 -2.919 -0.941) 3.211 3.814 ( 1.542 -0.270 -1.901) 2.463 3.827 ( -1.566 -0.140 2.328) 2.809 4.049 ( 0.114 -6.355 4.981) 8.075 4.082 ( 1.613 -7.211 -5.684) 9.322 4.216 ( 1.183 10.263 0.024) 10.331 4.250 ( -2.570 8.179 0.840) 8.614 4.490 ( -1.558 2.564 1.292) 3.267 4.497 ( -1.106 2.676 -1.664) 3.340======================= Grid point 122 (57/60) =======================q-point: ( 0.00 -0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.603 ( 0.000 -0.000 0.000) 0.000 0.603 ( 0.000 0.000 0.000) 0.000 0.698 ( 0.000 0.000 0.000) 0.000 0.698 ( 0.000 0.000 0.000) 0.000 0.830 ( -0.000 0.000 0.000) 0.000 0.830 ( 0.000 0.000 0.000) 0.000 1.091 ( 0.000 0.000 0.000) 0.000 1.091 ( 0.000 -0.000 0.000) 0.000 1.233 ( 0.000 0.000 0.000) 0.000 1.233 ( 0.000 0.000 0.000) 0.000 1.449 ( -0.000 0.000 0.000) 0.000 1.449 ( 0.000 0.000 0.000) 0.000 1.542 ( 0.000 0.000 0.000) 0.000 1.542 ( 0.000 0.000 0.000) 0.000 1.635 ( 0.000 -0.000 0.000) 0.000 1.635 ( 0.000 0.000 0.000) 0.000 1.791 ( 0.000 -0.000 0.000) 0.000 1.791 ( 0.000 0.000 0.000) 0.000 1.828 ( 0.000 -0.000 -0.000) 0.000 1.828 ( 0.000 0.000 0.000) 0.000 1.973 ( 0.000 0.000 0.000) 0.000 1.973 ( 0.000 0.000 0.000) 0.000 2.041 ( 0.000 0.000 -0.000) 0.000 2.041 ( 0.000 0.000 0.000) 0.000 2.263 ( -0.000 -0.000 0.000) 0.000 2.263 ( -0.000 0.000 0.000) 0.000 2.277 ( 0.000 -0.000 -0.000) 0.000 2.277 ( 0.000 0.000 -0.000) 0.000 2.336 ( 0.000 -0.000 0.000) 0.000 2.336 ( 0.000 -0.000 0.000) 0.000 2.403 ( 0.000 0.000 0.000) 0.000 2.403 ( 0.000 0.000 0.000) 0.000 2.652 ( -0.000 0.000 0.000) 0.000 2.652 ( 0.000 0.000 0.000) 0.000 2.764 ( 0.000 -0.000 0.000) 0.000 2.764 ( -0.000 0.000 -0.000) 0.000 2.770 ( 0.000 -0.000 -0.000) 0.000 2.770 ( 0.000 0.000 0.000) 0.000 3.048 ( 0.000 0.000 0.000) 0.000 3.048 ( 0.000 0.000 0.000) 0.000 3.086 ( 0.000 -0.000 -0.000) 0.000 3.086 ( -0.000 -0.000 0.000) 0.000 3.100 ( 0.000 0.000 -0.000) 0.000 3.100 ( -0.000 0.000 0.000) 0.000 3.457 ( 0.000 0.000 -0.000) 0.000 3.457 ( -0.000 0.000 0.000) 0.000 3.524 ( 0.000 0.000 0.000) 0.000 3.524 ( 0.000 0.000 0.000) 0.000 3.684 ( 0.000 -0.000 -0.000) 0.000 3.684 ( 0.000 -0.000 0.000) 0.000 3.711 ( -0.000 0.000 0.000) 0.000 3.711 ( 0.000 0.000 0.000) 0.000 3.825 ( 0.000 0.000 0.000) 0.000 3.825 ( 0.000 0.000 0.000) 0.000 3.876 ( 0.000 0.000 0.000) 0.000 3.876 ( 0.000 -0.000 0.000) 0.000 4.359 ( 0.000 0.000 0.000) 0.000 4.359 ( 0.000 0.000 0.000) 0.000 4.655 ( 0.000 0.000 -0.000) 0.000 4.655 ( 0.000 0.000 0.000) 0.000======================= Grid point 126 (58/60) =======================q-point: ( 0.14 -0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.619 ( 0.890 -2.275 1.496) 2.865 0.619 ( 0.890 2.275 1.496) 2.865 0.702 ( 1.275 -2.968 -1.916) 3.755 0.702 ( 1.275 2.968 -1.916) 3.755 0.829 ( -0.157 -1.057 0.162) 1.080 0.829 ( -0.157 1.057 0.162) 1.080 1.099 ( 1.004 -0.783 -0.428) 1.343 1.099 ( 1.004 0.783 -0.428) 1.343 1.238 ( -0.040 -0.917 1.212) 1.521 1.238 ( -0.040 0.917 1.212) 1.521 1.454 ( 0.541 -0.582 -0.037) 0.795 1.454 ( 0.541 0.582 -0.037) 0.795 1.539 ( 0.252 -0.732 -1.083) 1.331 1.539 ( 0.252 0.732 -1.083) 1.331 1.639 ( 0.170 -0.912 0.684) 1.153 1.639 ( 0.170 0.912 0.684) 1.153 1.781 ( -0.321 -3.830 -1.548) 4.144 1.781 ( -0.321 3.830 -1.548) 4.144 1.832 ( -0.246 -4.195 1.398) 4.429 1.832 ( -0.246 4.195 1.398) 4.429 1.971 ( -0.391 -0.737 0.475) 0.960 1.971 ( -0.391 0.737 0.475) 0.960 2.042 ( 0.012 -0.586 0.084) 0.593 2.042 ( 0.012 0.586 0.084) 0.593 2.256 ( -0.226 -2.020 -0.891) 2.219 2.256 ( -0.226 2.020 -0.891) 2.219 2.278 ( -0.835 -2.491 1.883) 3.232 2.278 ( -0.835 2.491 1.883) 3.232 2.333 ( -0.165 -1.057 -0.289) 1.108 2.333 ( -0.165 1.057 -0.289) 1.108 2.402 ( 0.324 -1.782 -1.018) 2.078 2.402 ( 0.324 1.782 -1.018) 2.078 2.654 ( 0.173 -0.416 0.240) 0.510 2.654 ( 0.173 0.416 0.240) 0.510 2.757 ( -0.283 -1.666 -0.655) 1.812 2.757 ( -0.283 1.666 -0.655) 1.812 2.772 ( -0.120 -1.346 0.320) 1.389 2.772 ( -0.120 1.346 0.320) 1.389 3.050 ( 0.361 -0.292 -0.206) 0.508 3.050 ( 0.361 0.292 -0.206) 0.508 3.083 ( -0.429 -0.209 0.429) 0.642 3.083 ( -0.429 0.209 0.429) 0.642 3.103 ( 0.386 -0.596 -0.368) 0.800 3.103 ( 0.386 0.596 -0.368) 0.800 3.452 ( 0.045 -0.892 -1.067) 1.392 3.452 ( 0.045 0.892 -1.067) 1.392 3.522 ( -0.711 -0.517 0.894) 1.254 3.522 ( -0.711 0.517 0.894) 1.254 3.682 ( -0.367 -0.878 0.469) 1.061 3.682 ( -0.367 0.878 0.469) 1.061 3.710 ( -0.174 -1.711 -0.093) 1.723 3.710 ( -0.174 1.711 -0.093) 1.723 3.816 ( -0.408 -1.535 0.336) 1.623 3.816 ( -0.408 1.535 0.336) 1.623 3.901 ( 2.149 -3.367 -0.273) 4.004 3.901 ( 2.149 3.367 -0.273) 4.004 4.354 ( -0.435 -1.023 0.055) 1.113 4.354 ( -0.435 1.023 0.055) 1.113 4.630 ( -2.795 -1.091 0.278) 3.013 4.630 ( -2.795 1.091 0.278) 3.013======================= Grid point 128 (59/60) =======================q-point: ( 0.29 -0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.653 ( 1.365 -3.561 1.576) 4.127 0.653 ( 1.365 3.561 1.576) 4.127 0.712 ( 1.609 -4.207 -2.374) 5.092 0.712 ( 1.609 4.207 -2.374) 5.092 0.825 ( -0.549 -1.193 0.427) 1.381 0.825 ( -0.549 1.193 0.427) 1.381 1.119 ( 1.513 -1.115 -0.506) 1.946 1.119 ( 1.513 1.115 -0.506) 1.946 1.245 ( -0.375 -1.171 1.289) 1.782 1.245 ( -0.375 1.171 1.289) 1.782 1.465 ( 0.742 -0.799 -0.132) 1.098 1.465 ( 0.742 0.799 -0.132) 1.098 1.534 ( 0.064 -0.833 -0.792) 1.151 1.534 ( 0.064 0.833 -0.792) 1.151 1.651 ( 0.561 -1.381 0.528) 1.581 1.651 ( 0.561 1.381 0.528) 1.581 1.760 ( -0.452 -3.236 -1.652) 3.661 1.760 ( -0.452 3.236 -1.652) 3.661 1.839 ( -0.391 -4.028 1.507) 4.319 1.839 ( -0.391 4.028 1.507) 4.319 1.968 ( -0.357 -0.817 0.560) 1.053 1.968 ( -0.357 0.817 0.560) 1.053 2.043 ( 0.047 -0.742 0.112) 0.752 2.043 ( 0.047 0.742 0.112) 0.752 2.245 ( -0.136 -1.936 -0.762) 2.085 2.245 ( -0.136 1.936 -0.762) 2.085 2.276 ( -1.143 -2.499 2.062) 3.435 2.276 ( -1.143 2.499 2.062) 3.435 2.328 ( -0.107 -1.181 -0.280) 1.218 2.328 ( -0.107 1.181 -0.280) 1.218 2.397 ( 0.242 -2.113 -1.428) 2.562 2.397 ( 0.242 2.113 -1.428) 2.562 2.660 ( 0.149 -0.608 0.392) 0.738 2.660 ( 0.149 0.608 0.392) 0.738 2.747 ( -0.036 -1.399 -0.773) 1.598 2.747 ( -0.036 1.399 -0.773) 1.598 2.769 ( -0.517 -1.013 0.280) 1.171 2.769 ( -0.517 1.013 0.280) 1.171 3.055 ( 0.393 -0.467 -0.400) 0.729 3.055 ( 0.393 0.467 -0.400) 0.729 3.079 ( -0.416 -0.046 0.608) 0.738 3.079 ( -0.416 0.046 0.608) 0.738 3.107 ( 0.382 -0.564 -0.364) 0.773 3.107 ( 0.382 0.564 -0.364) 0.773 3.445 ( 0.343 -1.293 -1.370) 1.915 3.445 ( 0.343 1.293 -1.370) 1.915 3.512 ( -1.259 -0.807 1.242) 1.944 3.512 ( -1.259 0.807 1.242) 1.944 3.680 ( -0.452 -1.269 0.949) 1.648 3.680 ( -0.452 1.269 0.949) 1.648 3.702 ( -0.344 -2.520 -0.569) 2.607 3.702 ( -0.344 2.521 -0.569) 2.607 3.826 ( 0.750 -2.194 1.036) 2.540 3.826 ( 0.750 2.194 1.036) 2.540 3.933 ( 1.737 -3.734 -0.980) 4.234 3.933 ( 1.737 3.734 -0.980) 4.234 4.348 ( -0.354 -1.543 0.286) 1.609 4.348 ( -0.354 1.543 0.286) 1.609 4.569 ( -3.634 -0.953 -0.024) 3.757 4.569 ( -3.634 0.953 -0.024) 3.757======================= Grid point 130 (60/60) =======================q-point: ( 0.43 -0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.689 ( 1.318 -3.351 0.990) 3.735 0.689 ( 1.318 3.351 0.990) 3.735 0.714 ( 0.064 -3.569 -1.485) 3.866 0.714 ( 0.064 3.569 -1.485) 3.866 0.819 ( -0.328 -0.521 0.306) 0.688 0.819 ( -0.328 0.521 0.306) 0.688 1.140 ( 0.857 -0.603 -0.215) 1.069 1.140 ( 0.857 0.603 -0.215) 1.069 1.245 ( -0.380 -0.583 0.486) 0.849 1.245 ( -0.380 0.583 0.486) 0.849 1.475 ( 0.366 -0.397 -0.107) 0.550 1.475 ( 0.366 0.397 -0.107) 0.550 1.530 ( -0.065 -0.401 -0.160) 0.436 1.530 ( -0.065 0.401 -0.160) 0.436 1.665 ( 0.435 -0.751 0.203) 0.891 1.665 ( 0.435 0.751 0.203) 0.891 1.742 ( -0.275 -1.165 -0.741) 1.408 1.742 ( -0.275 1.165 -0.741) 1.408 1.842 ( -0.212 -1.630 0.642) 1.765 1.842 ( -0.212 1.630 0.642) 1.765 1.967 ( -0.101 -0.334 0.249) 0.429 1.967 ( -0.101 0.334 0.249) 0.429 2.045 ( 0.035 -0.326 0.048) 0.331 2.045 ( 0.035 0.326 0.048) 0.331 2.239 ( -0.043 -0.818 -0.304) 0.874 2.239 ( -0.043 0.818 -0.304) 0.874 2.272 ( -0.513 -1.059 0.890) 1.475 2.272 ( -0.513 1.059 0.890) 1.475 2.325 ( -0.027 -0.556 -0.039) 0.558 2.325 ( -0.027 0.556 -0.039) 0.558 2.390 ( 0.058 -0.979 -0.737) 1.226 2.390 ( 0.058 0.979 -0.737) 1.226 2.664 ( 0.025 -0.310 0.209) 0.375 2.664 ( 0.025 0.310 0.209) 0.375 2.745 ( 0.262 -0.801 -0.460) 0.960 2.745 ( 0.262 0.801 -0.460) 0.960 2.760 ( -0.516 -0.652 0.210) 0.858 2.760 ( -0.516 0.652 0.210) 0.858 3.057 ( 0.132 -0.233 -0.219) 0.346 3.057 ( 0.132 0.233 -0.219) 0.346 3.078 ( -0.133 -0.026 0.310) 0.338 3.078 ( -0.133 0.026 0.310) 0.338 3.110 ( 0.152 -0.215 -0.148) 0.302 3.110 ( 0.152 0.215 -0.148) 0.302 3.443 ( 0.336 -0.713 -0.686) 1.045 3.443 ( 0.336 0.713 -0.686) 1.045 3.500 ( -0.752 -0.505 0.661) 1.121 3.500 ( -0.752 0.505 0.661) 1.121 3.681 ( -0.307 -1.218 0.910) 1.551 3.681 ( -0.307 1.218 0.910) 1.551 3.692 ( -0.051 -1.716 -0.770) 1.881 3.692 ( -0.051 1.716 -0.770) 1.881 3.849 ( 0.637 -1.534 0.806) 1.847 3.849 ( 0.637 1.534 0.806) 1.847 3.945 ( 0.503 -2.011 -0.811) 2.226 3.945 ( 0.503 2.011 -0.811) 2.226 4.347 ( -0.032 -0.877 0.252) 0.913 4.347 ( -0.032 0.877 0.252) 0.913 4.515 ( -1.706 -0.364 -0.166) 1.752 4.515 ( -1.706 0.364 -0.166) 1.752=================== 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 3/10080 10.0 8.525 27.267 20.987 0.000 -6.024 0.000 3/10080 20.0 3.549 12.227 9.170 0.000 -2.948 0.000 3/10080 30.0 2.128 7.405 5.573 0.000 -1.831 0.000 3/10080 40.0 1.498 5.206 3.919 0.000 -1.292 0.000 3/10080 50.0 1.155 4.008 3.010 0.000 -0.992 0.000 3/10080 60.0 0.942 3.266 2.445 0.000 -0.805 0.000 3/10080 70.0 0.797 2.761 2.061 0.000 -0.678 0.000 3/10080 80.0 0.691 2.396 1.783 0.000 -0.586 0.000 3/10080 90.0 0.611 2.117 1.572 0.000 -0.516 0.000 3/10080 100.0 0.547 1.898 1.407 0.000 -0.462 0.000 3/10080 110.0 0.496 1.721 1.274 0.000 -0.418 0.000 3/10080 120.0 0.454 1.574 1.164 0.000 -0.381 0.000 3/10080 130.0 0.418 1.451 1.071 0.000 -0.351 0.000 3/10080 140.0 0.388 1.346 0.993 0.000 -0.325 0.000 3/10080 150.0 0.362 1.255 0.925 0.000 -0.303 0.000 3/10080 160.0 0.339 1.176 0.866 0.000 -0.284 0.000 3/10080 170.0 0.319 1.106 0.814 0.000 -0.267 0.000 3/10080 180.0 0.301 1.044 0.768 0.000 -0.252 0.000 3/10080 190.0 0.285 0.989 0.727 0.000 -0.238 0.000 3/10080 200.0 0.270 0.939 0.690 0.000 -0.226 0.000 3/10080 210.0 0.257 0.894 0.657 0.000 -0.215 0.000 3/10080 220.0 0.246 0.853 0.627 0.000 -0.205 0.000 3/10080 230.0 0.235 0.816 0.600 0.000 -0.196 0.000 3/10080 240.0 0.225 0.782 0.574 0.000 -0.188 0.000 3/10080 250.0 0.216 0.750 0.551 0.000 -0.180 0.000 3/10080 260.0 0.208 0.721 0.530 0.000 -0.173 0.000 3/10080 270.0 0.200 0.695 0.510 0.000 -0.167 0.000 3/10080 280.0 0.193 0.670 0.492 0.000 -0.161 0.000 3/10080 290.0 0.186 0.647 0.475 0.000 -0.155 0.000 3/10080 300.0 0.180 0.625 0.459 0.000 -0.150 0.000 3/10080 310.0 0.174 0.605 0.444 0.000 -0.145 0.000 3/10080 320.0 0.169 0.586 0.430 0.000 -0.141 0.000 3/10080 330.0 0.164 0.568 0.417 0.000 -0.136 0.000 3/10080 340.0 0.159 0.551 0.405 0.000 -0.132 0.000 3/10080 350.0 0.154 0.535 0.393 0.000 -0.128 0.000 3/10080 360.0 0.150 0.521 0.382 0.000 -0.125 0.000 3/10080 370.0 0.146 0.506 0.372 0.000 -0.122 0.000 3/10080 380.0 0.142 0.493 0.362 0.000 -0.118 0.000 3/10080 390.0 0.138 0.480 0.352 0.000 -0.115 0.000 3/10080 400.0 0.135 0.468 0.344 0.000 -0.112 0.000 3/10080 410.0 0.132 0.457 0.335 0.000 -0.110 0.000 3/10080 420.0 0.128 0.446 0.327 0.000 -0.107 0.000 3/10080 430.0 0.125 0.436 0.320 0.000 -0.105 0.000 3/10080 440.0 0.123 0.426 0.312 0.000 -0.102 0.000 3/10080 450.0 0.120 0.416 0.305 0.000 -0.100 0.000 3/10080 460.0 0.117 0.407 0.299 0.000 -0.098 0.000 3/10080 470.0 0.115 0.399 0.292 0.000 -0.096 0.000 3/10080 480.0 0.112 0.390 0.286 0.000 -0.094 0.000 3/10080 490.0 0.110 0.382 0.280 0.000 -0.092 0.000 3/10080 500.0 0.108 0.375 0.275 0.000 -0.090 0.000 3/10080 510.0 0.106 0.367 0.269 0.000 -0.088 0.000 3/10080 520.0 0.104 0.360 0.264 0.000 -0.086 0.000 3/10080 530.0 0.102 0.353 0.259 0.000 -0.085 0.000 3/10080 540.0 0.100 0.347 0.254 0.000 -0.083 0.000 3/10080 550.0 0.098 0.341 0.250 0.000 -0.082 0.000 3/10080 560.0 0.096 0.334 0.245 0.000 -0.080 0.000 3/10080 570.0 0.095 0.329 0.241 0.000 -0.079 0.000 3/10080 580.0 0.093 0.323 0.237 0.000 -0.077 0.000 3/10080 590.0 0.091 0.317 0.233 0.000 -0.076 0.000 3/10080 600.0 0.090 0.312 0.229 0.000 -0.075 0.000 3/10080 610.0 0.088 0.307 0.225 0.000 -0.074 0.000 3/10080 620.0 0.087 0.302 0.221 0.000 -0.072 0.000 3/10080 630.0 0.086 0.297 0.218 0.000 -0.071 0.000 3/10080 640.0 0.084 0.293 0.215 0.000 -0.070 0.000 3/10080 650.0 0.083 0.288 0.211 0.000 -0.069 0.000 3/10080 660.0 0.082 0.284 0.208 0.000 -0.068 0.000 3/10080 670.0 0.080 0.280 0.205 0.000 -0.067 0.000 3/10080 680.0 0.079 0.275 0.202 0.000 -0.066 0.000 3/10080 690.0 0.078 0.271 0.199 0.000 -0.065 0.000 3/10080 700.0 0.077 0.268 0.196 0.000 -0.064 0.000 3/10080 710.0 0.076 0.264 0.193 0.000 -0.063 0.000 3/10080 720.0 0.075 0.260 0.191 0.000 -0.062 0.000 3/10080 730.0 0.074 0.257 0.188 0.000 -0.061 0.000 3/10080 740.0 0.073 0.253 0.186 0.000 -0.061 0.000 3/10080 750.0 0.072 0.250 0.183 0.000 -0.060 0.000 3/10080 760.0 0.071 0.246 0.181 0.000 -0.059 0.000 3/10080 770.0 0.070 0.243 0.178 0.000 -0.058 0.000 3/10080 780.0 0.069 0.240 0.176 0.000 -0.058 0.000 3/10080 790.0 0.068 0.237 0.174 0.000 -0.057 0.000 3/10080 800.0 0.067 0.234 0.172 0.000 -0.056 0.000 3/10080 810.0 0.067 0.231 0.169 0.000 -0.055 0.000 3/10080 820.0 0.066 0.228 0.167 0.000 -0.055 0.000 3/10080 830.0 0.065 0.226 0.165 0.000 -0.054 0.000 3/10080 840.0 0.064 0.223 0.163 0.000 -0.053 0.000 3/10080 850.0 0.063 0.220 0.162 0.000 -0.053 0.000 3/10080 860.0 0.063 0.218 0.160 0.000 -0.052 0.000 3/10080 870.0 0.062 0.215 0.158 0.000 -0.052 0.000 3/10080 880.0 0.061 0.213 0.156 0.000 -0.051 0.000 3/10080 890.0 0.061 0.210 0.154 0.000 -0.050 0.000 3/10080 900.0 0.060 0.208 0.153 0.000 -0.050 0.000 3/10080 910.0 0.059 0.206 0.151 0.000 -0.049 0.000 3/10080 920.0 0.059 0.204 0.149 0.000 -0.049 0.000 3/10080 930.0 0.058 0.201 0.148 0.000 -0.048 0.000 3/10080 940.0 0.057 0.199 0.146 0.000 -0.048 0.000 3/10080 950.0 0.057 0.197 0.144 0.000 -0.047 0.000 3/10080 960.0 0.056 0.195 0.143 0.000 -0.047 0.000 3/10080 970.0 0.056 0.193 0.142 0.000 -0.046 0.000 3/10080 980.0 0.055 0.191 0.140 0.000 -0.046 0.000 3/10080 990.0 0.054 0.189 0.139 0.000 -0.045 0.000 3/10080 1000.0 0.054 0.187 0.137 0.000 -0.045 0.000 3/10080Thermal conductivity related properties were written into "kappa-m764.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 06:33:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|