----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:24:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [ 1. 0. -0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/m (11) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.170567297737509 0.000000000000000 0.000000000000000 b 0.000000000000000 7.629538940000000 0.000000000000000 c -3.177917733660815 0.000000000000000 9.792024208111265 Atomic positions (fractional): *1 Co 0.91361258713969 0.75000000000000 0.21519052022961 58.933 2 Co 0.08638741286031 0.25000000000000 0.78480947977039 58.933 *3 Rb 0.67069260825678 0.25000000000000 0.95596660549525 85.468 4 Rb 0.32930739174322 0.75000000000000 0.04403339450475 85.468 *5 Rb 0.79021402083348 0.75000000000000 0.59135598135337 85.468 6 Rb 0.20978597916652 0.25000000000000 0.40864401864663 85.468 *7 I 0.20452287764122 0.25000000000000 0.03984509241358 126.904 8 I 0.79547712235878 0.75000000000000 0.96015490758642 126.904 *9 I 0.75055664077934 0.25000000000000 0.62317908274330 126.904 10 I 0.24944335922066 0.75000000000000 0.37682091725670 126.904 *11 I 0.25751392426681 0.99608715305866 0.72123179468135 126.904 12 I 0.74248607573319 0.49608715305866 0.27876820531865 126.904 13 I 0.74248607573319 0.00391284694134 0.27876820531865 126.904 14 I 0.25751392426681 0.50391284694134 0.72123179468135 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.170567297737509 0.000000000000000 0.000000000000000 b 0.000000000000000 7.629538940000000 0.000000000000000 c -3.177917733660815 0.000000000000000 9.792024208111265 Atomic positions (fractional): *1 Co 0.91361258713969 0.75000000000000 0.21519052022961 58.933 > 1 2 Co 0.08638741286031 0.25000000000000 0.78480947977039 58.933 > 2 *3 Rb 0.67069260825678 0.25000000000000 0.95596660549525 85.468 > 3 4 Rb 0.32930739174322 0.75000000000000 0.04403339450475 85.468 > 4 *5 Rb 0.79021402083348 0.75000000000000 0.59135598135337 85.468 > 5 6 Rb 0.20978597916652 0.25000000000000 0.40864401864663 85.468 > 6 *7 I 0.20452287764122 0.25000000000000 0.03984509241358 126.904 > 7 8 I 0.79547712235878 0.75000000000000 0.96015490758642 126.904 > 8 *9 I 0.75055664077934 0.25000000000000 0.62317908274330 126.904 > 9 10 I 0.24944335922066 0.75000000000000 0.37682091725670 126.904 > 10 *11 I 0.25751392426681 0.99608715305866 0.72123179468135 126.904 > 11 12 I 0.74248607573319 0.49608715305866 0.27876820531865 126.904 > 12 13 I 0.74248607573319 0.00391284694134 0.27876820531865 126.904 > 13 14 I 0.25751392426681 0.50391284694134 0.72123179468135 126.904 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.341134595475017 0.000000000000000 0.000000000000000 b 0.000000000000000 15.259077880000000 0.000000000000000 c -6.355835467321630 0.000000000000000 19.584048416222529 Atomic positions (fractional): *1 Co 0.45680629356985 0.37500000000000 0.10759526011480 58.933 > 1 2 Co 0.95680629356985 0.37500000000000 0.10759526011480 58.933 > 1 3 Co 0.45680629356985 0.87500000000000 0.10759526011480 58.933 > 1 4 Co 0.95680629356985 0.87500000000000 0.10759526011480 58.933 > 1 5 Co 0.45680629356985 0.37500000000000 0.60759526011480 58.933 > 1 6 Co 0.95680629356985 0.37500000000000 0.60759526011480 58.933 > 1 7 Co 0.45680629356985 0.87500000000000 0.60759526011480 58.933 > 1 8 Co 0.95680629356985 0.87500000000000 0.60759526011480 58.933 > 1 9 Co 0.04319370643015 0.12500000000000 0.39240473988520 58.933 > 2 10 Co 0.54319370643015 0.12500000000000 0.39240473988520 58.933 > 2 11 Co 0.04319370643015 0.62500000000000 0.39240473988520 58.933 > 2 12 Co 0.54319370643015 0.62500000000000 0.39240473988520 58.933 > 2 13 Co 0.04319370643015 0.12500000000000 0.89240473988520 58.933 > 2 14 Co 0.54319370643015 0.12500000000000 0.89240473988520 58.933 > 2 15 Co 0.04319370643015 0.62500000000000 0.89240473988520 58.933 > 2 16 Co 0.54319370643015 0.62500000000000 0.89240473988520 58.933 > 2 *17 Rb 0.33534630412839 0.12500000000000 0.47798330274763 85.468 > 3 18 Rb 0.83534630412839 0.12500000000000 0.47798330274763 85.468 > 3 19 Rb 0.33534630412839 0.62500000000000 0.47798330274763 85.468 > 3 20 Rb 0.83534630412839 0.62500000000000 0.47798330274763 85.468 > 3 21 Rb 0.33534630412839 0.12500000000000 0.97798330274763 85.468 > 3 22 Rb 0.83534630412839 0.12500000000000 0.97798330274763 85.468 > 3 23 Rb 0.33534630412839 0.62500000000000 0.97798330274763 85.468 > 3 24 Rb 0.83534630412839 0.62500000000000 0.97798330274763 85.468 > 3 25 Rb 0.16465369587161 0.37500000000000 0.02201669725238 85.468 > 4 26 Rb 0.66465369587161 0.37500000000000 0.02201669725238 85.468 > 4 27 Rb 0.16465369587161 0.87500000000000 0.02201669725238 85.468 > 4 28 Rb 0.66465369587161 0.87500000000000 0.02201669725238 85.468 > 4 29 Rb 0.16465369587161 0.37500000000000 0.52201669725237 85.468 > 4 30 Rb 0.66465369587161 0.37500000000000 0.52201669725237 85.468 > 4 31 Rb 0.16465369587161 0.87500000000000 0.52201669725237 85.468 > 4 32 Rb 0.66465369587161 0.87500000000000 0.52201669725237 85.468 > 4 *33 Rb 0.39510701041674 0.37500000000000 0.29567799067669 85.468 > 5 34 Rb 0.89510701041674 0.37500000000000 0.29567799067669 85.468 > 5 35 Rb 0.39510701041674 0.87500000000000 0.29567799067669 85.468 > 5 36 Rb 0.89510701041674 0.87500000000000 0.29567799067669 85.468 > 5 37 Rb 0.39510701041674 0.37500000000000 0.79567799067669 85.468 > 5 38 Rb 0.89510701041674 0.37500000000000 0.79567799067669 85.468 > 5 39 Rb 0.39510701041674 0.87500000000000 0.79567799067669 85.468 > 5 40 Rb 0.89510701041674 0.87500000000000 0.79567799067669 85.468 > 5 41 Rb 0.10489298958326 0.12500000000000 0.20432200932331 85.468 > 6 42 Rb 0.60489298958326 0.12500000000000 0.20432200932331 85.468 > 6 43 Rb 0.10489298958326 0.62500000000000 0.20432200932331 85.468 > 6 44 Rb 0.60489298958326 0.62500000000000 0.20432200932331 85.468 > 6 45 Rb 0.10489298958326 0.12500000000000 0.70432200932331 85.468 > 6 46 Rb 0.60489298958326 0.12500000000000 0.70432200932331 85.468 > 6 47 Rb 0.10489298958326 0.62500000000000 0.70432200932331 85.468 > 6 48 Rb 0.60489298958326 0.62500000000000 0.70432200932331 85.468 > 6 *49 I 0.10226143882061 0.12500000000000 0.01992254620679 126.904 > 7 50 I 0.60226143882061 0.12500000000000 0.01992254620679 126.904 > 7 51 I 0.10226143882061 0.62500000000000 0.01992254620679 126.904 > 7 52 I 0.60226143882061 0.62500000000000 0.01992254620679 126.904 > 7 53 I 0.10226143882061 0.12500000000000 0.51992254620679 126.904 > 7 54 I 0.60226143882061 0.12500000000000 0.51992254620679 126.904 > 7 55 I 0.10226143882061 0.62500000000000 0.51992254620679 126.904 > 7 56 I 0.60226143882061 0.62500000000000 0.51992254620679 126.904 > 7 57 I 0.39773856117939 0.37500000000000 0.48007745379321 126.904 > 8 58 I 0.89773856117939 0.37500000000000 0.48007745379321 126.904 > 8 59 I 0.39773856117939 0.87500000000000 0.48007745379321 126.904 > 8 60 I 0.89773856117939 0.87500000000000 0.48007745379321 126.904 > 8 61 I 0.39773856117939 0.37500000000000 0.98007745379321 126.904 > 8 62 I 0.89773856117939 0.37500000000000 0.98007745379321 126.904 > 8 63 I 0.39773856117939 0.87500000000000 0.98007745379321 126.904 > 8 64 I 0.89773856117939 0.87500000000000 0.98007745379321 126.904 > 8 *65 I 0.37527832038967 0.12500000000000 0.31158954137165 126.904 > 9 66 I 0.87527832038967 0.12500000000000 0.31158954137165 126.904 > 9 67 I 0.37527832038967 0.62500000000000 0.31158954137165 126.904 > 9 68 I 0.87527832038967 0.62500000000000 0.31158954137165 126.904 > 9 69 I 0.37527832038967 0.12500000000000 0.81158954137165 126.904 > 9 70 I 0.87527832038967 0.12500000000000 0.81158954137165 126.904 > 9 71 I 0.37527832038967 0.62500000000000 0.81158954137165 126.904 > 9 72 I 0.87527832038967 0.62500000000000 0.81158954137165 126.904 > 9 73 I 0.12472167961033 0.37500000000000 0.18841045862835 126.904 > 10 74 I 0.62472167961033 0.37500000000000 0.18841045862835 126.904 > 10 75 I 0.12472167961033 0.87500000000000 0.18841045862835 126.904 > 10 76 I 0.62472167961033 0.87500000000000 0.18841045862835 126.904 > 10 77 I 0.12472167961033 0.37500000000000 0.68841045862835 126.904 > 10 78 I 0.62472167961033 0.37500000000000 0.68841045862835 126.904 > 10 79 I 0.12472167961033 0.87500000000000 0.68841045862835 126.904 > 10 80 I 0.62472167961033 0.87500000000000 0.68841045862835 126.904 > 10 *81 I 0.12875696213341 0.49804357652933 0.36061589734067 126.904 > 11 82 I 0.62875696213341 0.49804357652933 0.36061589734067 126.904 > 11 83 I 0.12875696213341 0.99804357652933 0.36061589734067 126.904 > 11 84 I 0.62875696213341 0.99804357652933 0.36061589734067 126.904 > 11 85 I 0.12875696213341 0.49804357652933 0.86061589734067 126.904 > 11 86 I 0.62875696213341 0.49804357652933 0.86061589734067 126.904 > 11 87 I 0.12875696213341 0.99804357652933 0.86061589734067 126.904 > 11 88 I 0.62875696213341 0.99804357652933 0.86061589734067 126.904 > 11 89 I 0.37124303786659 0.24804357652933 0.13938410265933 126.904 > 12 90 I 0.87124303786659 0.24804357652933 0.13938410265933 126.904 > 12 91 I 0.37124303786659 0.74804357652933 0.13938410265933 126.904 > 12 92 I 0.87124303786659 0.74804357652933 0.13938410265933 126.904 > 12 93 I 0.37124303786659 0.24804357652933 0.63938410265933 126.904 > 12 94 I 0.87124303786659 0.24804357652933 0.63938410265933 126.904 > 12 95 I 0.37124303786659 0.74804357652933 0.63938410265933 126.904 > 12 96 I 0.87124303786659 0.74804357652933 0.63938410265933 126.904 > 12 97 I 0.37124303786659 0.00195642347067 0.13938410265933 126.904 > 13 98 I 0.87124303786659 0.00195642347067 0.13938410265933 126.904 > 13 99 I 0.37124303786659 0.50195642347067 0.13938410265933 126.904 > 13 100 I 0.87124303786659 0.50195642347067 0.13938410265933 126.904 > 13 101 I 0.37124303786659 0.00195642347067 0.63938410265933 126.904 > 13 102 I 0.87124303786659 0.00195642347067 0.63938410265933 126.904 > 13 103 I 0.37124303786659 0.50195642347067 0.63938410265933 126.904 > 13 104 I 0.87124303786659 0.50195642347067 0.63938410265933 126.904 > 13 105 I 0.12875696213341 0.25195642347067 0.36061589734067 126.904 > 14 106 I 0.62875696213341 0.25195642347067 0.36061589734067 126.904 > 14 107 I 0.12875696213341 0.75195642347067 0.36061589734067 126.904 > 14 108 I 0.62875696213341 0.75195642347067 0.36061589734067 126.904 > 14 109 I 0.12875696213341 0.25195642347067 0.86061589734067 126.904 > 14 110 I 0.62875696213341 0.25195642347067 0.86061589734067 126.904 > 14 111 I 0.12875696213341 0.75195642347067 0.86061589734067 126.904 > 14 112 I 0.62875696213341 0.75195642347067 0.86061589734067 126.904 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 212.6437926 0.0000000 -61.5485169 0.0000000 568.2737300 0.0000000 -58.5321957 0.0000000 755.8624426 -------------------------- Born effective charges -------------------------- 1 Co -4.3223887 0.0000000 -0.1367725 0.0000000 1.1293806 0.0000000 0.8743287 0.0000000 -0.9397775 2 Co -4.3223887 0.0000000 -0.1367725 0.0000000 1.1293806 0.0000000 0.8743287 0.0000000 -0.9397775 3 Rb 1.2371444 0.0000000 0.0244517 0.0000000 0.6205595 0.0000000 0.9865106 0.0000000 2.8869745 4 Rb 1.2371444 0.0000000 0.0244517 0.0000000 0.6205595 0.0000000 0.9865106 0.0000000 2.8869745 5 Rb 1.4383036 0.0000000 0.3447378 0.0000000 0.9509610 0.0000000 -0.7092819 0.0000000 1.3960455 6 Rb 1.4383036 0.0000000 0.3447378 0.0000000 0.9509610 0.0000000 -0.7092819 0.0000000 1.3960455 7 I 3.0757151 0.0000000 -3.0083122 0.0000000 -1.6018891 0.0000000 -1.7112663 0.0000000 -3.5446275 8 I 3.0757151 0.0000000 -3.0083122 0.0000000 -1.6018891 0.0000000 -1.7112663 0.0000000 -3.5446275 9 I -2.2359070 0.0000000 -1.6422734 0.0000000 -5.0485663 0.0000000 3.4471444 0.0000000 2.2676205 10 I -2.2359070 0.0000000 -1.6422734 0.0000000 -5.0485663 0.0000000 3.4471444 0.0000000 2.2676205 11 I 0.4035663 2.1149736 2.2090843 -3.1756433 1.9747772 1.2230832 -1.4437178 7.0608768 -1.0331177 12 I 0.4035663 -2.1149736 2.2090843 3.1756433 1.9747772 -1.2230832 -1.4437178 -7.0608768 -1.0331177 13 I 0.4035663 2.1149736 2.2090843 -3.1756433 1.9747772 1.2230832 -1.4437178 7.0608768 -1.0331177 14 I 0.4035663 -2.1149736 2.2090843 3.1756433 1.9747772 -1.2230832 -1.4437178 -7.0608768 -1.0331177 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 7476/7476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1940 Number of blocks in projector: 1940 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 288 Use standard eigh solver. Tree of FC basis block matrices: - (1940, 1907), data: False |-- (288, 282), data: True |-- (288, 282), data: True |-- (288, 282), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 481), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.269 Solver_block: 200 / 480 - Time: 3.190 Solver_block: 300 / 480 - Time: 3.182 Solver_block: 400 / 480 - Time: 3.182 Solver_block: 480 / 480 - Time: 2.576 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 15.462 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 7476/7476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1940 Number of blocks in projector: 1940 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 288 Use standard eigh solver. Tree of FC basis block matrices: - (1940, 1907), data: False |-- (288, 282), data: True |-- (288, 282), data: True |-- (288, 282), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 481), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:24:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:24:41]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [ 1. 0. -0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/m (11) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.170567297737509 0.000000000000000 0.000000000000000 b 0.000000000000000 7.629538940000000 0.000000000000000 c -3.177917733660815 0.000000000000000 9.792024208111265 Atomic positions (fractional): 1 Co 0.91361258713969 0.75000000000000 0.21519052022961 58.933 2 Co 0.08638741286031 0.25000000000000 0.78480947977039 58.933 3 Rb 0.67069260825678 0.25000000000000 0.95596660549525 85.468 4 Rb 0.32930739174322 0.75000000000000 0.04403339450475 85.468 5 Rb 0.79021402083348 0.75000000000000 0.59135598135337 85.468 6 Rb 0.20978597916652 0.25000000000000 0.40864401864663 85.468 7 I 0.20452287764122 0.25000000000000 0.03984509241358 126.904 8 I 0.79547712235878 0.75000000000000 0.96015490758642 126.904 9 I 0.75055664077934 0.25000000000000 0.62317908274330 126.904 10 I 0.24944335922066 0.75000000000000 0.37682091725670 126.904 11 I 0.25751392426681 0.99608715305866 0.72123179468135 126.904 12 I 0.74248607573319 0.49608715305866 0.27876820531865 126.904 13 I 0.74248607573319 0.00391284694134 0.27876820531865 126.904 14 I 0.25751392426681 0.50391284694134 0.72123179468135 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.341134595475017 0.000000000000000 0.000000000000000 b 0.000000000000000 15.259077880000000 0.000000000000000 c -6.355835467321630 0.000000000000000 19.584048416222529 Atomic positions (fractional): 1 Co 0.45680629356985 0.37500000000000 0.10759526011480 58.933 > 1 2 Co 0.95680629356985 0.37500000000000 0.10759526011480 58.933 > 1 3 Co 0.45680629356985 0.87500000000000 0.10759526011480 58.933 > 1 4 Co 0.95680629356985 0.87500000000000 0.10759526011480 58.933 > 1 5 Co 0.45680629356985 0.37500000000000 0.60759526011480 58.933 > 1 6 Co 0.95680629356985 0.37500000000000 0.60759526011480 58.933 > 1 7 Co 0.45680629356985 0.87500000000000 0.60759526011480 58.933 > 1 8 Co 0.95680629356985 0.87500000000000 0.60759526011480 58.933 > 1 9 Co 0.04319370643015 0.12500000000000 0.39240473988520 58.933 > 9 10 Co 0.54319370643015 0.12500000000000 0.39240473988520 58.933 > 9 11 Co 0.04319370643015 0.62500000000000 0.39240473988520 58.933 > 9 12 Co 0.54319370643015 0.62500000000000 0.39240473988520 58.933 > 9 13 Co 0.04319370643015 0.12500000000000 0.89240473988520 58.933 > 9 14 Co 0.54319370643015 0.12500000000000 0.89240473988520 58.933 > 9 15 Co 0.04319370643015 0.62500000000000 0.89240473988520 58.933 > 9 16 Co 0.54319370643015 0.62500000000000 0.89240473988520 58.933 > 9 17 Rb 0.33534630412839 0.12500000000000 0.47798330274763 85.468 > 17 18 Rb 0.83534630412839 0.12500000000000 0.47798330274763 85.468 > 17 19 Rb 0.33534630412839 0.62500000000000 0.47798330274763 85.468 > 17 20 Rb 0.83534630412839 0.62500000000000 0.47798330274763 85.468 > 17 21 Rb 0.33534630412839 0.12500000000000 0.97798330274763 85.468 > 17 22 Rb 0.83534630412839 0.12500000000000 0.97798330274763 85.468 > 17 23 Rb 0.33534630412839 0.62500000000000 0.97798330274763 85.468 > 17 24 Rb 0.83534630412839 0.62500000000000 0.97798330274763 85.468 > 17 25 Rb 0.16465369587161 0.37500000000000 0.02201669725238 85.468 > 25 26 Rb 0.66465369587161 0.37500000000000 0.02201669725238 85.468 > 25 27 Rb 0.16465369587161 0.87500000000000 0.02201669725238 85.468 > 25 28 Rb 0.66465369587161 0.87500000000000 0.02201669725238 85.468 > 25 29 Rb 0.16465369587161 0.37500000000000 0.52201669725237 85.468 > 25 30 Rb 0.66465369587161 0.37500000000000 0.52201669725237 85.468 > 25 31 Rb 0.16465369587161 0.87500000000000 0.52201669725237 85.468 > 25 32 Rb 0.66465369587161 0.87500000000000 0.52201669725237 85.468 > 25 33 Rb 0.39510701041674 0.37500000000000 0.29567799067669 85.468 > 33 34 Rb 0.89510701041674 0.37500000000000 0.29567799067669 85.468 > 33 35 Rb 0.39510701041674 0.87500000000000 0.29567799067669 85.468 > 33 36 Rb 0.89510701041674 0.87500000000000 0.29567799067669 85.468 > 33 37 Rb 0.39510701041674 0.37500000000000 0.79567799067669 85.468 > 33 38 Rb 0.89510701041674 0.37500000000000 0.79567799067669 85.468 > 33 39 Rb 0.39510701041674 0.87500000000000 0.79567799067669 85.468 > 33 40 Rb 0.89510701041674 0.87500000000000 0.79567799067669 85.468 > 33 41 Rb 0.10489298958326 0.12500000000000 0.20432200932331 85.468 > 41 42 Rb 0.60489298958326 0.12500000000000 0.20432200932331 85.468 > 41 43 Rb 0.10489298958326 0.62500000000000 0.20432200932331 85.468 > 41 44 Rb 0.60489298958326 0.62500000000000 0.20432200932331 85.468 > 41 45 Rb 0.10489298958326 0.12500000000000 0.70432200932331 85.468 > 41 46 Rb 0.60489298958326 0.12500000000000 0.70432200932331 85.468 > 41 47 Rb 0.10489298958326 0.62500000000000 0.70432200932331 85.468 > 41 48 Rb 0.60489298958326 0.62500000000000 0.70432200932331 85.468 > 41 49 I 0.10226143882061 0.12500000000000 0.01992254620679 126.904 > 49 50 I 0.60226143882061 0.12500000000000 0.01992254620679 126.904 > 49 51 I 0.10226143882061 0.62500000000000 0.01992254620679 126.904 > 49 52 I 0.60226143882061 0.62500000000000 0.01992254620679 126.904 > 49 53 I 0.10226143882061 0.12500000000000 0.51992254620679 126.904 > 49 54 I 0.60226143882061 0.12500000000000 0.51992254620679 126.904 > 49 55 I 0.10226143882061 0.62500000000000 0.51992254620679 126.904 > 49 56 I 0.60226143882061 0.62500000000000 0.51992254620679 126.904 > 49 57 I 0.39773856117939 0.37500000000000 0.48007745379321 126.904 > 57 58 I 0.89773856117939 0.37500000000000 0.48007745379321 126.904 > 57 59 I 0.39773856117939 0.87500000000000 0.48007745379321 126.904 > 57 60 I 0.89773856117939 0.87500000000000 0.48007745379321 126.904 > 57 61 I 0.39773856117939 0.37500000000000 0.98007745379321 126.904 > 57 62 I 0.89773856117939 0.37500000000000 0.98007745379321 126.904 > 57 63 I 0.39773856117939 0.87500000000000 0.98007745379321 126.904 > 57 64 I 0.89773856117939 0.87500000000000 0.98007745379321 126.904 > 57 65 I 0.37527832038967 0.12500000000000 0.31158954137165 126.904 > 65 66 I 0.87527832038967 0.12500000000000 0.31158954137165 126.904 > 65 67 I 0.37527832038967 0.62500000000000 0.31158954137165 126.904 > 65 68 I 0.87527832038967 0.62500000000000 0.31158954137165 126.904 > 65 69 I 0.37527832038967 0.12500000000000 0.81158954137165 126.904 > 65 70 I 0.87527832038967 0.12500000000000 0.81158954137165 126.904 > 65 71 I 0.37527832038967 0.62500000000000 0.81158954137165 126.904 > 65 72 I 0.87527832038967 0.62500000000000 0.81158954137165 126.904 > 65 73 I 0.12472167961033 0.37500000000000 0.18841045862835 126.904 > 73 74 I 0.62472167961033 0.37500000000000 0.18841045862835 126.904 > 73 75 I 0.12472167961033 0.87500000000000 0.18841045862835 126.904 > 73 76 I 0.62472167961033 0.87500000000000 0.18841045862835 126.904 > 73 77 I 0.12472167961033 0.37500000000000 0.68841045862835 126.904 > 73 78 I 0.62472167961033 0.37500000000000 0.68841045862835 126.904 > 73 79 I 0.12472167961033 0.87500000000000 0.68841045862835 126.904 > 73 80 I 0.62472167961033 0.87500000000000 0.68841045862835 126.904 > 73 81 I 0.12875696213341 0.49804357652933 0.36061589734067 126.904 > 81 82 I 0.62875696213341 0.49804357652933 0.36061589734067 126.904 > 81 83 I 0.12875696213341 0.99804357652933 0.36061589734067 126.904 > 81 84 I 0.62875696213341 0.99804357652933 0.36061589734067 126.904 > 81 85 I 0.12875696213341 0.49804357652933 0.86061589734067 126.904 > 81 86 I 0.62875696213341 0.49804357652933 0.86061589734067 126.904 > 81 87 I 0.12875696213341 0.99804357652933 0.86061589734067 126.904 > 81 88 I 0.62875696213341 0.99804357652933 0.86061589734067 126.904 > 81 89 I 0.37124303786659 0.24804357652933 0.13938410265933 126.904 > 89 90 I 0.87124303786659 0.24804357652933 0.13938410265933 126.904 > 89 91 I 0.37124303786659 0.74804357652933 0.13938410265933 126.904 > 89 92 I 0.87124303786659 0.74804357652933 0.13938410265933 126.904 > 89 93 I 0.37124303786659 0.24804357652933 0.63938410265933 126.904 > 89 94 I 0.87124303786659 0.24804357652933 0.63938410265933 126.904 > 89 95 I 0.37124303786659 0.74804357652933 0.63938410265933 126.904 > 89 96 I 0.87124303786659 0.74804357652933 0.63938410265933 126.904 > 89 97 I 0.37124303786659 0.00195642347067 0.13938410265933 126.904 > 97 98 I 0.87124303786659 0.00195642347067 0.13938410265933 126.904 > 97 99 I 0.37124303786659 0.50195642347067 0.13938410265933 126.904 > 97 100 I 0.87124303786659 0.50195642347067 0.13938410265933 126.904 > 97 101 I 0.37124303786659 0.00195642347067 0.63938410265933 126.904 > 97 102 I 0.87124303786659 0.00195642347067 0.63938410265933 126.904 > 97 103 I 0.37124303786659 0.50195642347067 0.63938410265933 126.904 > 97 104 I 0.87124303786659 0.50195642347067 0.63938410265933 126.904 > 97 105 I 0.12875696213341 0.25195642347067 0.36061589734067 126.904 > 105 106 I 0.62875696213341 0.25195642347067 0.36061589734067 126.904 > 105 107 I 0.12875696213341 0.75195642347067 0.36061589734067 126.904 > 105 108 I 0.62875696213341 0.75195642347067 0.36061589734067 126.904 > 105 109 I 0.12875696213341 0.25195642347067 0.86061589734067 126.904 > 105 110 I 0.62875696213341 0.25195642347067 0.86061589734067 126.904 > 105 111 I 0.12875696213341 0.75195642347067 0.86061589734067 126.904 > 105 112 I 0.62875696213341 0.75195642347067 0.86061589734067 126.904 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 212.6437926 0.0000000 -61.5485169 0.0000000 568.2737300 0.0000000 -58.5321957 0.0000000 755.8624426 -------------------------- Born effective charges -------------------------- 1 Co -4.3223887 0.0000000 -0.1367725 0.0000000 1.1293806 0.0000000 0.8743287 0.0000000 -0.9397775 2 Co -4.3223887 0.0000000 -0.1367725 0.0000000 1.1293806 0.0000000 0.8743287 0.0000000 -0.9397775 3 Rb 1.2371444 0.0000000 0.0244517 0.0000000 0.6205595 0.0000000 0.9865106 0.0000000 2.8869745 4 Rb 1.2371444 0.0000000 0.0244517 0.0000000 0.6205595 0.0000000 0.9865106 0.0000000 2.8869745 5 Rb 1.4383036 0.0000000 0.3447378 0.0000000 0.9509610 0.0000000 -0.7092819 0.0000000 1.3960455 6 Rb 1.4383036 0.0000000 0.3447378 0.0000000 0.9509610 0.0000000 -0.7092819 0.0000000 1.3960455 7 I 3.0757151 0.0000000 -3.0083122 0.0000000 -1.6018891 0.0000000 -1.7112663 0.0000000 -3.5446275 8 I 3.0757151 0.0000000 -3.0083122 0.0000000 -1.6018891 0.0000000 -1.7112663 0.0000000 -3.5446275 9 I -2.2359070 0.0000000 -1.6422734 0.0000000 -5.0485663 0.0000000 3.4471444 0.0000000 2.2676205 10 I -2.2359070 0.0000000 -1.6422734 0.0000000 -5.0485663 0.0000000 3.4471444 0.0000000 2.2676205 11 I 0.4035663 2.1149736 2.2090843 -3.1756433 1.9747772 1.2230832 -1.4437178 7.0608768 -1.0331177 12 I 0.4035663 -2.1149736 2.2090843 3.1756433 1.9747772 -1.2230832 -1.4437178 -7.0608768 -1.0331177 13 I 0.4035663 2.1149736 2.2090843 -3.1756433 1.9747772 1.2230832 -1.4437178 7.0608768 -1.0331177 14 I 0.4035663 -2.1149736 2.2090843 3.1756433 1.9747772 -1.2230832 -1.4437178 -7.0608768 -1.0331177 ---------------------------------------------------------------------------- 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] [-0.0031 0.0000 0.0095] [ 0.0031 0.0000 -0.0095] 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] [-0.0031 0.0000 0.0095] [ 0.0031 0.0000 -0.0095] 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] [-0.0031 0.0000 0.0095] [ 0.0031 0.0000 -0.0095] 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] [-0.0031 0.0000 0.0095] [ 0.0031 0.0000 -0.0095] 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] [-0.0031 0.0000 0.0095] [ 0.0031 0.0000 -0.0095] Computing fc3[ 81, 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] [-0.0031 0.0000 0.0095] [ 0.0031 0.0000 -0.0095] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000005 (xxx) -0.00000005 (xxx) -0.00000005 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000006 (zx) -0.00000006 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:25:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:25:01]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [ 1. 0. -0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/m (11) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.170567297737509 0.000000000000000 0.000000000000000 b 0.000000000000000 7.629538940000000 0.000000000000000 c -3.177917733660815 0.000000000000000 9.792024208111265 Atomic positions (fractional): 1 Co 0.91361258713969 0.75000000000000 0.21519052022961 58.933 2 Co 0.08638741286031 0.25000000000000 0.78480947977039 58.933 3 Rb 0.67069260825678 0.25000000000000 0.95596660549525 85.468 4 Rb 0.32930739174322 0.75000000000000 0.04403339450475 85.468 5 Rb 0.79021402083348 0.75000000000000 0.59135598135337 85.468 6 Rb 0.20978597916652 0.25000000000000 0.40864401864663 85.468 7 I 0.20452287764122 0.25000000000000 0.03984509241358 126.904 8 I 0.79547712235878 0.75000000000000 0.96015490758642 126.904 9 I 0.75055664077934 0.25000000000000 0.62317908274330 126.904 10 I 0.24944335922066 0.75000000000000 0.37682091725670 126.904 11 I 0.25751392426681 0.99608715305866 0.72123179468135 126.904 12 I 0.74248607573319 0.49608715305866 0.27876820531865 126.904 13 I 0.74248607573319 0.00391284694134 0.27876820531865 126.904 14 I 0.25751392426681 0.50391284694134 0.72123179468135 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.341134595475017 0.000000000000000 0.000000000000000 b 0.000000000000000 15.259077880000000 0.000000000000000 c -6.355835467321630 0.000000000000000 19.584048416222529 Atomic positions (fractional): 1 Co 0.45680629356985 0.37500000000000 0.10759526011480 58.933 > 1 2 Co 0.95680629356985 0.37500000000000 0.10759526011480 58.933 > 1 3 Co 0.45680629356985 0.87500000000000 0.10759526011480 58.933 > 1 4 Co 0.95680629356985 0.87500000000000 0.10759526011480 58.933 > 1 5 Co 0.45680629356985 0.37500000000000 0.60759526011480 58.933 > 1 6 Co 0.95680629356985 0.37500000000000 0.60759526011480 58.933 > 1 7 Co 0.45680629356985 0.87500000000000 0.60759526011480 58.933 > 1 8 Co 0.95680629356985 0.87500000000000 0.60759526011480 58.933 > 1 9 Co 0.04319370643015 0.12500000000000 0.39240473988520 58.933 > 9 10 Co 0.54319370643015 0.12500000000000 0.39240473988520 58.933 > 9 11 Co 0.04319370643015 0.62500000000000 0.39240473988520 58.933 > 9 12 Co 0.54319370643015 0.62500000000000 0.39240473988520 58.933 > 9 13 Co 0.04319370643015 0.12500000000000 0.89240473988520 58.933 > 9 14 Co 0.54319370643015 0.12500000000000 0.89240473988520 58.933 > 9 15 Co 0.04319370643015 0.62500000000000 0.89240473988520 58.933 > 9 16 Co 0.54319370643015 0.62500000000000 0.89240473988520 58.933 > 9 17 Rb 0.33534630412839 0.12500000000000 0.47798330274763 85.468 > 17 18 Rb 0.83534630412839 0.12500000000000 0.47798330274763 85.468 > 17 19 Rb 0.33534630412839 0.62500000000000 0.47798330274763 85.468 > 17 20 Rb 0.83534630412839 0.62500000000000 0.47798330274763 85.468 > 17 21 Rb 0.33534630412839 0.12500000000000 0.97798330274763 85.468 > 17 22 Rb 0.83534630412839 0.12500000000000 0.97798330274763 85.468 > 17 23 Rb 0.33534630412839 0.62500000000000 0.97798330274763 85.468 > 17 24 Rb 0.83534630412839 0.62500000000000 0.97798330274763 85.468 > 17 25 Rb 0.16465369587161 0.37500000000000 0.02201669725238 85.468 > 25 26 Rb 0.66465369587161 0.37500000000000 0.02201669725238 85.468 > 25 27 Rb 0.16465369587161 0.87500000000000 0.02201669725238 85.468 > 25 28 Rb 0.66465369587161 0.87500000000000 0.02201669725238 85.468 > 25 29 Rb 0.16465369587161 0.37500000000000 0.52201669725237 85.468 > 25 30 Rb 0.66465369587161 0.37500000000000 0.52201669725237 85.468 > 25 31 Rb 0.16465369587161 0.87500000000000 0.52201669725237 85.468 > 25 32 Rb 0.66465369587161 0.87500000000000 0.52201669725237 85.468 > 25 33 Rb 0.39510701041674 0.37500000000000 0.29567799067669 85.468 > 33 34 Rb 0.89510701041674 0.37500000000000 0.29567799067669 85.468 > 33 35 Rb 0.39510701041674 0.87500000000000 0.29567799067669 85.468 > 33 36 Rb 0.89510701041674 0.87500000000000 0.29567799067669 85.468 > 33 37 Rb 0.39510701041674 0.37500000000000 0.79567799067669 85.468 > 33 38 Rb 0.89510701041674 0.37500000000000 0.79567799067669 85.468 > 33 39 Rb 0.39510701041674 0.87500000000000 0.79567799067669 85.468 > 33 40 Rb 0.89510701041674 0.87500000000000 0.79567799067669 85.468 > 33 41 Rb 0.10489298958326 0.12500000000000 0.20432200932331 85.468 > 41 42 Rb 0.60489298958326 0.12500000000000 0.20432200932331 85.468 > 41 43 Rb 0.10489298958326 0.62500000000000 0.20432200932331 85.468 > 41 44 Rb 0.60489298958326 0.62500000000000 0.20432200932331 85.468 > 41 45 Rb 0.10489298958326 0.12500000000000 0.70432200932331 85.468 > 41 46 Rb 0.60489298958326 0.12500000000000 0.70432200932331 85.468 > 41 47 Rb 0.10489298958326 0.62500000000000 0.70432200932331 85.468 > 41 48 Rb 0.60489298958326 0.62500000000000 0.70432200932331 85.468 > 41 49 I 0.10226143882061 0.12500000000000 0.01992254620679 126.904 > 49 50 I 0.60226143882061 0.12500000000000 0.01992254620679 126.904 > 49 51 I 0.10226143882061 0.62500000000000 0.01992254620679 126.904 > 49 52 I 0.60226143882061 0.62500000000000 0.01992254620679 126.904 > 49 53 I 0.10226143882061 0.12500000000000 0.51992254620679 126.904 > 49 54 I 0.60226143882061 0.12500000000000 0.51992254620679 126.904 > 49 55 I 0.10226143882061 0.62500000000000 0.51992254620679 126.904 > 49 56 I 0.60226143882061 0.62500000000000 0.51992254620679 126.904 > 49 57 I 0.39773856117939 0.37500000000000 0.48007745379321 126.904 > 57 58 I 0.89773856117939 0.37500000000000 0.48007745379321 126.904 > 57 59 I 0.39773856117939 0.87500000000000 0.48007745379321 126.904 > 57 60 I 0.89773856117939 0.87500000000000 0.48007745379321 126.904 > 57 61 I 0.39773856117939 0.37500000000000 0.98007745379321 126.904 > 57 62 I 0.89773856117939 0.37500000000000 0.98007745379321 126.904 > 57 63 I 0.39773856117939 0.87500000000000 0.98007745379321 126.904 > 57 64 I 0.89773856117939 0.87500000000000 0.98007745379321 126.904 > 57 65 I 0.37527832038967 0.12500000000000 0.31158954137165 126.904 > 65 66 I 0.87527832038967 0.12500000000000 0.31158954137165 126.904 > 65 67 I 0.37527832038967 0.62500000000000 0.31158954137165 126.904 > 65 68 I 0.87527832038967 0.62500000000000 0.31158954137165 126.904 > 65 69 I 0.37527832038967 0.12500000000000 0.81158954137165 126.904 > 65 70 I 0.87527832038967 0.12500000000000 0.81158954137165 126.904 > 65 71 I 0.37527832038967 0.62500000000000 0.81158954137165 126.904 > 65 72 I 0.87527832038967 0.62500000000000 0.81158954137165 126.904 > 65 73 I 0.12472167961033 0.37500000000000 0.18841045862835 126.904 > 73 74 I 0.62472167961033 0.37500000000000 0.18841045862835 126.904 > 73 75 I 0.12472167961033 0.87500000000000 0.18841045862835 126.904 > 73 76 I 0.62472167961033 0.87500000000000 0.18841045862835 126.904 > 73 77 I 0.12472167961033 0.37500000000000 0.68841045862835 126.904 > 73 78 I 0.62472167961033 0.37500000000000 0.68841045862835 126.904 > 73 79 I 0.12472167961033 0.87500000000000 0.68841045862835 126.904 > 73 80 I 0.62472167961033 0.87500000000000 0.68841045862835 126.904 > 73 81 I 0.12875696213341 0.49804357652933 0.36061589734067 126.904 > 81 82 I 0.62875696213341 0.49804357652933 0.36061589734067 126.904 > 81 83 I 0.12875696213341 0.99804357652933 0.36061589734067 126.904 > 81 84 I 0.62875696213341 0.99804357652933 0.36061589734067 126.904 > 81 85 I 0.12875696213341 0.49804357652933 0.86061589734067 126.904 > 81 86 I 0.62875696213341 0.49804357652933 0.86061589734067 126.904 > 81 87 I 0.12875696213341 0.99804357652933 0.86061589734067 126.904 > 81 88 I 0.62875696213341 0.99804357652933 0.86061589734067 126.904 > 81 89 I 0.37124303786659 0.24804357652933 0.13938410265933 126.904 > 89 90 I 0.87124303786659 0.24804357652933 0.13938410265933 126.904 > 89 91 I 0.37124303786659 0.74804357652933 0.13938410265933 126.904 > 89 92 I 0.87124303786659 0.74804357652933 0.13938410265933 126.904 > 89 93 I 0.37124303786659 0.24804357652933 0.63938410265933 126.904 > 89 94 I 0.87124303786659 0.24804357652933 0.63938410265933 126.904 > 89 95 I 0.37124303786659 0.74804357652933 0.63938410265933 126.904 > 89 96 I 0.87124303786659 0.74804357652933 0.63938410265933 126.904 > 89 97 I 0.37124303786659 0.00195642347067 0.13938410265933 126.904 > 97 98 I 0.87124303786659 0.00195642347067 0.13938410265933 126.904 > 97 99 I 0.37124303786659 0.50195642347067 0.13938410265933 126.904 > 97 100 I 0.87124303786659 0.50195642347067 0.13938410265933 126.904 > 97 101 I 0.37124303786659 0.00195642347067 0.63938410265933 126.904 > 97 102 I 0.87124303786659 0.00195642347067 0.63938410265933 126.904 > 97 103 I 0.37124303786659 0.50195642347067 0.63938410265933 126.904 > 97 104 I 0.87124303786659 0.50195642347067 0.63938410265933 126.904 > 97 105 I 0.12875696213341 0.25195642347067 0.36061589734067 126.904 > 105 106 I 0.62875696213341 0.25195642347067 0.36061589734067 126.904 > 105 107 I 0.12875696213341 0.75195642347067 0.36061589734067 126.904 > 105 108 I 0.62875696213341 0.75195642347067 0.36061589734067 126.904 > 105 109 I 0.12875696213341 0.25195642347067 0.86061589734067 126.904 > 105 110 I 0.62875696213341 0.25195642347067 0.86061589734067 126.904 > 105 111 I 0.12875696213341 0.75195642347067 0.86061589734067 126.904 > 105 112 I 0.62875696213341 0.75195642347067 0.86061589734067 126.904 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 212.6437926 0.0000000 -61.5485169 0.0000000 568.2737300 0.0000000 -58.5321957 0.0000000 755.8624426 -------------------------- Born effective charges -------------------------- 1 Co -4.3223887 0.0000000 -0.1367725 0.0000000 1.1293806 0.0000000 0.8743287 0.0000000 -0.9397775 2 Co -4.3223887 0.0000000 -0.1367725 0.0000000 1.1293806 0.0000000 0.8743287 0.0000000 -0.9397775 3 Rb 1.2371444 0.0000000 0.0244517 0.0000000 0.6205595 0.0000000 0.9865106 0.0000000 2.8869745 4 Rb 1.2371444 0.0000000 0.0244517 0.0000000 0.6205595 0.0000000 0.9865106 0.0000000 2.8869745 5 Rb 1.4383036 0.0000000 0.3447378 0.0000000 0.9509610 0.0000000 -0.7092819 0.0000000 1.3960455 6 Rb 1.4383036 0.0000000 0.3447378 0.0000000 0.9509610 0.0000000 -0.7092819 0.0000000 1.3960455 7 I 3.0757151 0.0000000 -3.0083122 0.0000000 -1.6018891 0.0000000 -1.7112663 0.0000000 -3.5446275 8 I 3.0757151 0.0000000 -3.0083122 0.0000000 -1.6018891 0.0000000 -1.7112663 0.0000000 -3.5446275 9 I -2.2359070 0.0000000 -1.6422734 0.0000000 -5.0485663 0.0000000 3.4471444 0.0000000 2.2676205 10 I -2.2359070 0.0000000 -1.6422734 0.0000000 -5.0485663 0.0000000 3.4471444 0.0000000 2.2676205 11 I 0.4035663 2.1149736 2.2090843 -3.1756433 1.9747772 1.2230832 -1.4437178 7.0608768 -1.0331177 12 I 0.4035663 -2.1149736 2.2090843 3.1756433 1.9747772 -1.2230832 -1.4437178 -7.0608768 -1.0331177 13 I 0.4035663 2.1149736 2.2090843 -3.1756433 1.9747772 1.2230832 -1.4437178 7.0608768 -1.0331177 14 I 0.4035663 -2.1149736 2.2090843 3.1756433 1.9747772 -1.2230832 -1.4437178 -7.0608768 -1.0331177 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000005 (xxx) -0.00000005 (xxx) -0.00000005 (xxx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.51, Number of G-points: 307, Lambda: 1.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.433 ( 0.000 0.000 0.000) 0.000 0.533 ( 0.000 0.000 0.000) 0.000 0.746 ( 0.000 0.000 0.000) 0.000 0.824 ( 0.000 0.000 0.000) 0.000 0.896 ( 0.000 0.000 0.000) 0.000 0.983 ( 0.000 0.000 0.000) 0.000 0.983 ( 0.000 0.000 0.000) 0.000 0.995 ( 0.000 0.000 0.000) 0.000 1.116 ( 0.000 0.000 0.000) 0.000 1.180 ( 0.000 0.000 0.000) 0.000 1.306 ( 0.000 0.000 0.000) 0.000 1.308 ( 0.000 0.000 0.000) 0.000 1.420 ( 0.000 0.000 0.000) 0.000 1.513 ( 0.000 0.000 0.000) 0.000 1.522 ( 0.000 0.000 0.000) 0.000 1.542 ( 0.000 0.000 0.000) 0.000 1.617 ( 0.000 0.000 0.000) 0.000 1.708 ( 0.000 0.000 0.000) 0.000 1.724 ( 0.000 0.000 0.000) 0.000 1.792 ( 0.000 0.000 0.000) 0.000 1.868 ( 0.000 0.000 0.000) 0.000 1.974 ( 0.000 0.000 0.000) 0.000 2.063 ( 0.000 0.000 0.000) 0.000 2.083 ( 0.000 0.000 0.000) 0.000 2.109 ( 0.000 0.000 0.000) 0.000 2.130 ( 0.000 0.000 0.000) 0.000 2.218 ( 0.000 0.000 0.000) 0.000 2.423 ( 0.000 0.000 0.000) 0.000 2.447 ( 0.000 0.000 0.000) 0.000 2.481 ( 0.000 0.000 0.000) 0.000 2.576 ( 0.000 0.000 0.000) 0.000 3.779 ( 0.000 0.000 0.000) 0.000 4.009 ( 0.000 0.000 0.000) 0.000 6.242 ( 0.000 0.000 0.000) 0.000 6.297 ( 0.000 0.000 0.000) 0.000 6.367 ( 0.000 0.000 0.000) 0.000 6.437 ( 0.000 0.000 0.000) 0.000 6.937 ( 0.000 0.000 0.000) 0.000 6.971 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.152 ( 5.166 0.000 7.413) 9.035 0.165 ( 4.882 0.000 6.471) 8.106 0.326 ( 4.311 0.000 6.071) 7.446 0.506 ( 10.486 0.000 0.581) 10.502 0.593 ( 5.042 0.000 2.772) 5.753 0.722 ( -1.433 0.000 -2.446) 2.835 0.878 ( 5.493 0.000 2.981) 6.249 0.891 ( -0.520 0.000 -0.059) 0.523 0.954 ( -1.176 0.000 -0.391) 1.240 1.036 ( 1.824 0.000 2.830) 3.367 1.103 ( 7.790 0.000 3.675) 8.613 1.115 ( -0.345 0.000 0.927) 0.989 1.216 ( 3.231 0.000 0.656) 3.297 1.313 ( 0.282 0.000 -0.183) 0.336 1.319 ( 0.946 0.000 -2.662) 2.825 1.426 ( 1.127 0.000 -1.636) 1.987 1.460 ( -2.410 0.000 -4.349) 4.973 1.553 ( -0.407 0.000 -0.780) 0.880 1.558 ( -0.212 0.000 0.197) 0.289 1.618 ( 0.169 0.000 -1.590) 1.599 1.717 ( 0.730 0.000 1.311) 1.501 1.729 ( 0.923 0.000 0.977) 1.344 1.801 ( 0.954 0.000 -1.922) 2.146 1.893 ( 0.811 0.000 4.132) 4.211 1.958 ( -0.847 0.000 -1.608) 1.818 2.046 ( -0.694 0.000 -2.089) 2.201 2.073 ( -0.489 0.000 -1.415) 1.497 2.116 ( 0.105 0.000 0.641) 0.649 2.124 ( -0.417 0.000 -0.509) 0.658 2.250 ( -0.636 0.000 0.357) 0.730 2.401 ( -2.189 0.000 0.443) 2.233 2.433 ( -0.999 0.000 -0.371) 1.066 2.479 ( -0.473 0.000 -0.593) 0.758 2.568 ( -1.922 0.000 0.115) 1.926 3.806 ( 0.103 0.000 2.465) 2.467 3.993 ( -1.081 0.000 -1.352) 1.732 6.262 ( 1.772 0.000 0.413) 1.819 6.321 ( 2.011 0.000 0.029) 2.011 6.371 ( 0.180 0.000 0.506) 0.537 6.430 ( -0.589 0.000 -0.269) 0.648 6.937 ( 0.176 0.000 0.085) 0.195 6.986 ( 1.005 0.000 0.755) 1.257 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.238 ( 1.567 0.000 1.484) 2.158 0.299 ( 4.770 0.000 7.280) 8.703 0.465 ( 1.520 0.000 3.104) 3.456 0.539 ( 3.352 0.000 2.220) 4.020 0.664 ( -1.951 0.000 -4.635) 5.028 0.864 ( 10.819 0.000 2.907) 11.203 0.877 ( -0.782 0.000 0.173) 0.801 0.937 ( -0.509 0.000 0.115) 0.522 1.032 ( 6.729 0.000 3.239) 7.468 1.100 ( 1.895 0.000 4.403) 4.793 1.121 ( 0.262 0.000 2.720) 2.733 1.255 ( 1.142 0.000 0.840) 1.418 1.274 ( 4.173 0.000 2.610) 4.922 1.288 ( -1.587 0.000 -4.147) 4.441 1.377 ( 6.365 0.000 -2.891) 6.991 1.388 ( -2.338 0.000 -4.158) 4.770 1.453 ( 3.681 0.000 -1.253) 3.888 1.531 ( -0.434 0.000 -1.139) 1.219 1.559 ( -0.866 0.000 4.359) 4.444 1.605 ( 0.029 0.000 -2.166) 2.166 1.762 ( 2.644 0.000 1.884) 3.247 1.771 ( 1.479 0.000 2.887) 3.244 1.788 ( -1.075 0.000 -2.197) 2.446 1.938 ( 0.751 0.000 3.794) 3.868 1.944 ( 0.982 0.000 -1.201) 1.551 2.004 ( -2.407 0.000 -2.643) 3.574 2.051 ( -0.540 0.000 -1.586) 1.676 2.106 ( -0.809 0.000 -1.245) 1.485 2.118 ( -0.110 0.000 0.143) 0.181 2.226 ( -1.444 0.000 -0.786) 1.644 2.348 ( -3.530 0.000 0.963) 3.659 2.407 ( -2.648 0.000 0.497) 2.694 2.452 ( -0.438 0.000 -0.902) 1.003 2.534 ( -1.327 0.000 0.392) 1.383 3.829 ( 0.805 0.000 1.634) 1.822 3.956 ( -1.462 0.000 -1.876) 2.379 6.310 ( 2.313 0.000 0.712) 2.420 6.367 ( 2.215 0.000 0.245) 2.228 6.379 ( 0.234 0.000 0.726) 0.763 6.413 ( -0.739 0.000 -0.427) 0.854 6.947 ( 0.524 0.000 0.393) 0.655 7.013 ( 1.008 0.000 0.714) 1.235 ======================= Grid point 3 (4/72) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.273 ( 1.793 0.000 -1.397) 2.273 0.398 ( -3.658 0.000 0.411) 3.681 0.426 ( 3.182 0.000 5.441) 6.303 0.590 ( -2.004 0.000 -4.636) 5.051 0.721 ( 6.425 0.000 4.242) 7.699 0.865 ( -0.403 0.000 0.079) 0.410 0.933 ( -0.038 0.000 0.119) 0.125 0.967 ( 0.434 0.000 -1.270) 1.342 1.142 ( 2.130 0.000 0.871) 2.301 1.144 ( 0.943 0.000 4.124) 4.230 1.190 ( 2.435 0.000 5.192) 5.734 1.216 ( -1.833 0.000 -4.747) 5.089 1.264 ( -0.426 0.000 0.479) 0.641 1.301 ( -2.783 0.000 -5.707) 6.349 1.325 ( 1.082 0.000 0.205) 1.102 1.456 ( 2.477 0.000 -1.083) 2.703 1.529 ( 0.110 0.000 0.538) 0.549 1.577 ( 5.958 0.000 -0.243) 5.963 1.595 ( 0.069 0.000 -1.185) 1.187 1.595 ( 1.789 0.000 4.084) 4.459 1.738 ( -2.160 0.000 -1.145) 2.445 1.811 ( 0.729 0.000 1.612) 1.769 1.824 ( 1.850 0.000 0.579) 1.939 1.914 ( -4.148 0.000 -1.409) 4.381 1.961 ( 0.006 0.000 0.780) 0.780 1.980 ( 2.129 0.000 -0.589) 2.209 2.046 ( 0.470 0.000 0.817) 0.942 2.078 ( -0.943 0.000 -1.729) 1.970 2.122 ( 0.674 0.000 0.374) 0.771 2.199 ( -0.473 0.000 -1.042) 1.144 2.272 ( -3.821 0.000 0.091) 3.822 2.350 ( -1.945 0.000 0.524) 2.014 2.462 ( 0.851 0.000 -0.248) 0.886 2.517 ( -0.658 0.000 0.337) 0.739 3.853 ( 0.596 0.000 0.843) 1.032 3.920 ( -0.839 0.000 -1.080) 1.368 6.350 ( 1.069 0.000 0.396) 1.140 6.388 ( 0.191 0.000 0.598) 0.628 6.398 ( -0.414 0.000 -0.464) 0.622 6.401 ( 0.914 0.000 0.059) 0.916 6.958 ( 0.296 0.000 0.236) 0.378 7.031 ( 0.409 0.000 0.277) 0.494 ======================= Grid point 7 (5/72) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.153 ( 0.000 8.227 0.000) 8.227 0.231 ( 0.000 11.900 0.000) 11.900 0.343 ( 0.000 16.269 0.000) 16.269 0.537 ( 0.000 8.984 0.000) 8.984 0.560 ( 0.000 3.072 0.000) 3.072 0.795 ( 0.000 4.510 0.000) 4.510 0.830 ( 0.000 1.864 0.000) 1.864 0.901 ( 0.000 -1.649 0.000) 1.649 0.972 ( 0.000 -1.184 0.000) 1.184 0.999 ( 0.000 1.856 0.000) 1.856 1.018 ( 0.000 3.075 0.000) 3.075 1.123 ( 0.000 1.380 0.000) 1.380 1.191 ( 0.000 1.212 0.000) 1.212 1.302 ( 0.000 -0.188 0.000) 0.188 1.337 ( 0.000 2.209 0.000) 2.209 1.414 ( 0.000 -0.496 0.000) 0.496 1.463 ( 0.000 -2.387 0.000) 2.387 1.540 ( 0.000 -0.348 0.000) 0.348 1.559 ( 0.000 1.869 0.000) 1.869 1.656 ( 0.000 1.228 0.000) 1.228 1.687 ( 0.000 -0.957 0.000) 0.957 1.739 ( 0.000 1.978 0.000) 1.978 1.808 ( 0.000 -0.902 0.000) 0.902 1.853 ( 0.000 0.652 0.000) 0.652 1.976 ( 0.000 -0.108 0.000) 0.108 2.093 ( 0.000 3.076 0.000) 3.076 2.105 ( 0.000 -0.739 0.000) 0.739 2.112 ( 0.000 0.533 0.000) 0.533 2.125 ( 0.000 -0.317 0.000) 0.317 2.230 ( 0.000 1.133 0.000) 1.133 2.421 ( 0.000 -0.215 0.000) 0.215 2.449 ( 0.000 0.126 0.000) 0.126 2.483 ( 0.000 0.209 0.000) 0.209 2.573 ( 0.000 -0.433 0.000) 0.433 3.781 ( 0.000 0.289 0.000) 0.289 3.990 ( 0.000 -2.057 0.000) 2.057 6.242 ( 0.000 0.039 0.000) 0.039 6.294 ( 0.000 -0.247 0.000) 0.247 6.376 ( 0.000 0.950 0.000) 0.950 6.442 ( 0.000 0.431 0.000) 0.431 6.939 ( 0.000 0.238 0.000) 0.238 6.969 ( 0.000 -0.143 0.000) 0.143 ======================= Grid point 8 (6/72) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.245 ( 2.956 7.160 1.372) 7.866 0.334 ( 4.578 10.754 2.720) 12.000 0.423 ( 2.836 9.601 6.172) 11.761 0.543 ( 3.856 2.974 -1.806) 5.194 0.626 ( 7.093 4.733 3.091) 9.070 0.775 ( -0.934 4.778 -1.602) 5.125 0.872 ( 2.318 0.241 2.340) 3.302 0.904 ( 0.590 -1.102 0.889) 1.534 0.980 ( 0.669 3.301 -1.351) 3.629 1.051 ( 2.556 -0.699 2.717) 3.796 1.081 ( 3.427 2.007 3.094) 5.035 1.142 ( 3.208 1.576 1.450) 3.857 1.216 ( 2.325 0.215 0.714) 2.442 1.305 ( 1.341 -0.722 -3.185) 3.531 1.316 ( -1.747 -0.420 -0.234) 1.812 1.410 ( 1.039 0.693 -3.057) 3.303 1.477 ( 0.348 0.193 0.185) 0.438 1.533 ( -0.076 0.630 0.510) 0.814 1.570 ( -0.142 0.705 2.112) 2.231 1.658 ( -0.540 3.128 -1.716) 3.608 1.684 ( 0.736 -3.392 0.966) 3.603 1.737 ( 0.599 1.915 0.536) 2.077 1.830 ( 0.785 1.689 -0.728) 2.000 1.866 ( 0.568 -2.145 3.363) 4.029 1.965 ( -0.494 0.142 -1.535) 1.618 2.062 ( -1.565 1.772 -1.791) 2.966 2.095 ( -0.624 1.074 -2.036) 2.385 2.102 ( -0.142 -1.065 -0.757) 1.314 2.137 ( 0.107 1.258 0.983) 1.600 2.247 ( 0.632 0.694 1.045) 1.405 2.401 ( -2.018 -0.052 0.782) 2.165 2.432 ( -1.477 -0.018 -0.423) 1.536 2.476 ( -0.765 -0.174 -0.220) 0.815 2.555 ( -1.602 -0.812 -0.021) 1.796 3.794 ( 0.653 -0.310 1.407) 1.582 3.973 ( -1.096 -2.002 -1.234) 2.595 6.259 ( 1.512 -0.249 0.291) 1.559 6.313 ( 1.679 -0.605 0.213) 1.797 6.379 ( 0.116 0.801 0.400) 0.903 6.435 ( -0.604 0.413 -0.261) 0.777 6.940 ( 0.204 0.297 0.113) 0.377 6.984 ( 0.958 -0.239 0.734) 1.230 ======================= Grid point 9 (7/72) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.278 ( 1.384 5.040 -0.904) 5.304 0.423 ( 1.843 9.109 5.673) 10.888 0.525 ( -1.581 5.558 -0.810) 5.835 0.564 ( 6.735 3.816 4.398) 8.903 0.740 ( -1.059 6.532 -3.075) 7.297 0.854 ( 7.381 0.012 1.788) 7.595 0.884 ( -0.509 -0.056 0.405) 0.653 0.962 ( 2.883 0.871 2.875) 4.163 1.029 ( 4.420 0.451 -0.267) 4.452 1.093 ( -0.128 -2.172 1.621) 2.714 1.131 ( 2.272 3.073 4.358) 5.796 1.240 ( -0.537 -2.365 -2.564) 3.530 1.258 ( -0.009 -0.606 0.937) 1.116 1.288 ( 3.819 0.625 1.318) 4.088 1.365 ( 4.590 -0.774 -3.138) 5.614 1.403 ( 0.953 2.071 -1.956) 3.004 1.490 ( 2.410 2.523 -1.297) 3.723 1.541 ( 0.169 1.651 1.488) 2.230 1.582 ( -0.218 1.994 3.389) 3.938 1.638 ( -0.134 3.012 -1.700) 3.462 1.716 ( 0.994 -3.476 2.210) 4.237 1.771 ( 2.181 0.696 0.305) 2.310 1.819 ( -0.697 1.846 -1.015) 2.219 1.908 ( 0.794 -2.681 4.120) 4.979 1.951 ( 0.639 -0.197 -2.260) 2.357 2.009 ( -3.110 0.656 -0.814) 3.281 2.068 ( -0.231 1.208 -2.905) 3.155 2.091 ( -0.325 -0.342 -1.196) 1.286 2.137 ( -0.410 1.523 0.197) 1.590 2.251 ( -0.488 2.242 -0.042) 2.295 2.350 ( -3.531 0.150 0.912) 3.650 2.394 ( -3.100 -1.274 0.564) 3.399 2.449 ( -0.653 -0.347 -0.682) 1.006 2.525 ( -1.126 -0.821 0.159) 1.402 3.819 ( 0.854 -0.761 1.407) 1.813 3.937 ( -1.446 -1.882 -1.706) 2.923 6.298 ( 1.884 -0.991 0.477) 2.181 6.352 ( 1.761 -1.213 0.189) 2.147 6.387 ( 0.355 0.448 0.560) 0.800 6.418 ( -0.722 0.387 -0.383) 0.904 6.950 ( 0.524 0.342 0.397) 0.741 7.009 ( 0.971 -0.360 0.699) 1.249 ======================= Grid point 10 (8/72) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.320 ( 3.816 4.389 -1.689) 6.056 0.406 ( -4.882 3.496 0.901) 6.072 0.534 ( 1.878 8.869 3.416) 9.688 0.692 ( -1.136 8.452 -2.992) 9.037 0.744 ( 5.802 2.606 3.030) 7.045 0.874 ( -0.100 0.634 0.708) 0.956 0.901 ( -0.951 -1.123 -0.754) 1.653 1.023 ( 1.005 2.462 -0.691) 2.748 1.097 ( 1.277 -4.625 3.111) 5.718 1.112 ( 1.449 -1.463 0.577) 2.139 1.182 ( -0.931 -3.040 -2.982) 4.359 1.216 ( 1.235 2.684 2.458) 3.844 1.261 ( -0.601 -0.125 0.638) 0.885 1.318 ( -0.119 1.567 -0.460) 1.638 1.350 ( -0.360 2.437 -3.004) 3.885 1.479 ( 3.199 1.587 -0.401) 3.594 1.555 ( 0.318 2.618 0.893) 2.784 1.581 ( 4.094 0.600 0.336) 4.151 1.614 ( 1.916 2.293 2.169) 3.692 1.630 ( -0.052 2.958 0.176) 2.964 1.715 ( -1.197 -2.238 -0.203) 2.547 1.813 ( 0.424 0.439 0.265) 0.666 1.817 ( 1.163 -0.738 0.235) 1.397 1.909 ( -3.243 -0.494 -1.794) 3.739 1.948 ( 0.139 -1.401 1.130) 1.805 1.978 ( 1.204 -0.468 1.244) 1.793 2.051 ( 0.014 -0.513 -2.210) 2.269 2.081 ( -0.067 2.185 -0.408) 2.223 2.130 ( 0.151 0.770 0.015) 0.785 2.240 ( -0.210 3.454 -0.511) 3.498 2.274 ( -3.838 0.112 0.129) 3.842 2.336 ( -1.856 -1.460 0.653) 2.450 2.453 ( 0.585 -0.949 -0.147) 1.124 2.511 ( -0.509 -0.678 0.175) 0.866 3.843 ( 0.588 -1.008 0.788) 1.408 3.903 ( -0.839 -1.759 -1.009) 2.194 6.328 ( 0.736 -1.694 0.205) 1.858 6.378 ( 0.652 -1.313 0.255) 1.488 6.398 ( 0.385 -0.200 0.245) 0.499 6.405 ( -0.338 0.470 -0.321) 0.662 6.961 ( 0.287 0.328 0.229) 0.492 7.027 ( 0.397 -0.421 0.274) 0.640 ======================= Grid point 14 (9/72) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.307 ( 0.000 8.204 0.000) 8.204 0.438 ( 0.000 9.992 0.000) 9.992 0.538 ( 0.000 5.137 0.000) 5.137 0.658 ( 0.000 2.112 0.000) 2.112 0.694 ( 0.000 8.907 0.000) 8.907 0.848 ( 0.000 -1.581 0.000) 1.581 0.868 ( 0.000 1.493 0.000) 1.493 0.922 ( 0.000 7.503 0.000) 7.503 0.931 ( 0.000 -2.390 0.000) 2.390 1.062 ( 0.000 4.490 0.000) 4.490 1.075 ( 0.000 3.109 0.000) 3.109 1.198 ( 0.000 5.981 0.000) 5.981 1.223 ( 0.000 2.043 0.000) 2.043 1.288 ( 0.000 -1.479 0.000) 1.479 1.349 ( 0.000 -0.871 0.000) 0.871 1.405 ( 0.000 -0.266 0.000) 0.266 1.460 ( 0.000 1.390 0.000) 1.390 1.523 ( 0.000 -1.595 0.000) 1.595 1.597 ( 0.000 2.218 0.000) 2.218 1.609 ( 0.000 -3.620 0.000) 3.620 1.725 ( 0.000 1.970 0.000) 1.970 1.735 ( 0.000 -4.977 0.000) 4.977 1.805 ( 0.000 5.025 0.000) 5.025 1.902 ( 0.000 2.800 0.000) 2.800 1.972 ( 0.000 -0.031 0.000) 0.031 2.082 ( 0.000 -1.567 0.000) 1.567 2.115 ( 0.000 -0.950 0.000) 0.950 2.118 ( 0.000 0.221 0.000) 0.221 2.169 ( 0.000 4.409 0.000) 4.409 2.257 ( 0.000 1.563 0.000) 1.563 2.415 ( 0.000 -0.382 0.000) 0.382 2.445 ( 0.000 -0.708 0.000) 0.708 2.489 ( 0.000 0.507 0.000) 0.507 2.557 ( 0.000 -1.278 0.000) 1.278 3.793 ( 0.000 1.077 0.000) 1.077 3.938 ( 0.000 -3.249 0.000) 3.249 6.247 ( 0.000 0.515 0.000) 0.515 6.288 ( 0.000 -0.439 0.000) 0.439 6.399 ( 0.000 1.378 0.000) 1.378 6.448 ( 0.000 0.110 0.000) 0.110 6.945 ( 0.000 0.390 0.000) 0.390 6.966 ( 0.000 -0.252 0.000) 0.252 ======================= Grid point 15 (10/72) ======================= q-point: ( 0.14 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.379 ( 2.647 6.760 1.226) 7.363 0.487 ( 4.188 6.607 0.531) 7.840 0.584 ( 4.459 5.446 1.107) 7.125 0.654 ( -1.308 9.213 -0.547) 9.321 0.711 ( 3.932 0.448 0.535) 3.993 0.851 ( 0.808 -2.038 1.760) 2.811 0.869 ( -0.599 3.458 -0.057) 3.510 0.906 ( 0.623 3.901 1.128) 4.108 1.008 ( 2.623 -2.047 2.687) 4.276 1.066 ( 1.342 4.984 -3.177) 6.061 1.144 ( 4.972 2.371 3.188) 6.365 1.205 ( -0.338 4.116 0.562) 4.168 1.225 ( 0.853 1.975 1.284) 2.505 1.290 ( 1.184 -0.405 -3.502) 3.719 1.309 ( -1.664 0.007 -0.131) 1.669 1.445 ( 2.066 1.747 -2.857) 3.935 1.466 ( 1.661 -0.903 1.085) 2.180 1.550 ( 0.877 -0.414 3.331) 3.470 1.584 ( -0.181 -0.318 1.284) 1.335 1.622 ( -0.095 -0.444 2.048) 2.098 1.722 ( 0.351 1.705 0.464) 1.802 1.772 ( 0.833 -1.829 1.561) 2.544 1.804 ( 0.639 2.238 0.650) 2.416 1.891 ( -0.793 2.483 -1.081) 2.821 1.963 ( -0.535 -0.003 -1.085) 1.209 2.063 ( -1.543 -1.684 -1.750) 2.877 2.103 ( 0.119 0.537 -2.031) 2.105 2.108 ( -0.372 0.324 -1.342) 1.430 2.179 ( -0.114 3.347 1.865) 3.833 2.269 ( 0.927 1.194 0.348) 1.551 2.398 ( -1.677 -0.217 0.701) 1.830 2.428 ( -1.829 -0.537 -0.640) 2.011 2.474 ( -1.472 -0.010 0.234) 1.491 2.536 ( -1.770 -1.361 -0.181) 2.240 3.798 ( 0.208 0.653 0.639) 0.937 3.924 ( -1.021 -3.085 -0.899) 3.372 6.258 ( 1.024 0.207 0.014) 1.045 6.300 ( 1.150 -0.790 -0.027) 1.396 6.397 ( -0.186 1.113 0.112) 1.134 6.440 ( -0.666 0.064 -0.282) 0.727 6.948 ( 0.287 0.506 0.199) 0.615 6.978 ( 0.813 -0.407 0.627) 1.105 ======================= Grid point 16 (11/72) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 0.767 7.353 -0.995) 7.460 0.552 ( 0.225 5.080 2.350) 5.602 0.653 ( 0.648 6.864 -0.081) 6.895 0.683 ( 5.274 7.238 1.504) 9.081 0.820 ( 4.214 -1.355 0.884) 4.514 0.859 ( -0.443 1.445 0.995) 1.809 0.881 ( 2.607 -0.743 -0.227) 2.721 0.969 ( 2.443 2.858 3.439) 5.096 1.029 ( -0.498 -2.156 -1.961) 2.957 1.085 ( 2.523 2.439 -1.334) 3.754 1.172 ( -2.284 -1.069 -2.008) 3.224 1.232 ( 0.963 1.467 1.532) 2.329 1.255 ( 0.550 2.335 2.448) 3.427 1.314 ( 3.730 2.272 1.189) 4.527 1.361 ( 5.073 0.197 -1.241) 5.226 1.453 ( 1.053 2.815 -1.097) 3.200 1.518 ( 3.044 0.384 -0.662) 3.139 1.587 ( 0.878 1.539 3.255) 3.706 1.618 ( 1.072 1.696 3.940) 4.421 1.641 ( 0.341 -1.554 3.303) 3.666 1.722 ( -0.014 3.521 -2.020) 4.059 1.781 ( 0.682 -0.219 -0.387) 0.814 1.849 ( 1.349 -0.608 2.012) 2.497 1.862 ( -0.738 0.739 0.399) 1.118 1.940 ( -0.799 -0.533 -1.596) 1.863 2.006 ( -2.718 -1.152 -1.738) 3.426 2.079 ( -0.457 0.499 -3.512) 3.576 2.106 ( 0.580 0.804 -0.649) 1.185 2.180 ( -0.640 3.094 0.496) 3.198 2.289 ( 0.592 1.139 0.707) 1.466 2.352 ( -3.507 0.117 0.494) 3.544 2.369 ( -3.840 -1.051 0.287) 3.992 2.438 ( -1.452 -0.681 -0.121) 1.608 2.505 ( -0.977 -1.422 -0.141) 1.731 3.809 ( 0.392 -0.258 0.833) 0.956 3.892 ( -1.333 -2.699 -1.248) 3.259 6.282 ( 1.241 -0.509 0.053) 1.342 6.326 ( 1.320 -1.465 -0.069) 1.973 6.394 ( -0.161 0.451 0.170) 0.508 6.422 ( -0.802 -0.056 -0.386) 0.892 6.959 ( 0.541 0.615 0.418) 0.920 7.000 ( 0.864 -0.619 0.639) 1.240 ======================= Grid point 17 (12/72) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( 2.181 6.660 -0.962) 7.073 0.522 ( -2.875 7.577 0.662) 8.131 0.682 ( 1.270 5.139 1.236) 5.436 0.813 ( 5.502 4.586 1.670) 7.355 0.838 ( -0.490 4.925 0.065) 4.950 0.870 ( 0.549 -1.610 0.982) 1.964 0.913 ( -1.693 4.010 -2.011) 4.795 0.990 ( 0.304 -4.945 0.259) 4.961 1.034 ( 0.466 -2.188 0.061) 2.238 1.113 ( 0.956 1.510 0.120) 1.791 1.135 ( 0.368 -0.973 -1.970) 2.228 1.236 ( -0.419 -1.492 0.609) 1.665 1.317 ( 1.629 5.945 3.633) 7.155 1.343 ( 0.168 1.241 0.095) 1.256 1.399 ( -0.105 2.066 -3.591) 4.144 1.500 ( 2.698 1.036 0.563) 2.944 1.595 ( 3.027 0.493 1.062) 3.245 1.619 ( 0.590 3.536 1.445) 3.865 1.651 ( -0.782 -1.365 1.293) 2.037 1.671 ( 1.982 2.163 2.837) 4.081 1.708 ( -0.048 3.518 -1.610) 3.869 1.790 ( 0.332 -1.991 -1.025) 2.263 1.832 ( -0.658 1.523 -0.040) 1.659 1.900 ( -2.248 -0.534 -1.270) 2.636 1.918 ( 1.924 -1.275 1.297) 2.648 1.961 ( -0.343 -1.349 0.625) 1.526 2.047 ( -0.573 0.413 -2.523) 2.620 2.122 ( 1.295 0.846 -0.568) 1.648 2.160 ( -1.166 2.805 -0.027) 3.037 2.271 ( -3.817 -0.560 -0.102) 3.859 2.299 ( -0.643 0.401 1.607) 1.777 2.307 ( -0.984 0.743 -0.705) 1.420 2.428 ( 0.048 -1.397 0.077) 1.400 2.491 ( -0.334 -1.405 -0.061) 1.446 3.822 ( 0.372 -1.027 0.545) 1.221 3.862 ( -0.765 -2.301 -0.761) 2.542 6.301 ( 0.491 -1.037 0.008) 1.147 6.346 ( 0.577 -1.912 0.009) 1.998 6.393 ( -0.040 -0.202 0.083) 0.222 6.408 ( -0.333 -0.168 -0.204) 0.425 6.970 ( 0.275 0.628 0.219) 0.719 7.016 ( 0.361 -0.728 0.261) 0.854 ======================= Grid point 21 (13/72) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( 0.000 7.854 0.000) 7.854 0.592 ( 0.000 5.804 0.000) 5.804 0.594 ( 0.000 -5.889 0.000) 5.889 0.617 ( 0.000 2.417 0.000) 2.417 0.776 ( 0.000 0.116 0.000) 0.116 0.815 ( 0.000 -4.355 0.000) 4.355 0.885 ( 0.000 3.982 0.000) 3.982 0.925 ( 0.000 -0.297 0.000) 0.297 1.057 ( 0.000 5.425 0.000) 5.425 1.114 ( 0.000 -0.166 0.000) 0.166 1.178 ( 0.000 7.162 0.000) 7.162 1.253 ( 0.000 0.786 0.000) 0.786 1.254 ( 0.000 -1.114 0.000) 1.114 1.274 ( 0.000 -0.938 0.000) 0.938 1.369 ( 0.000 4.782 0.000) 4.782 1.418 ( 0.000 2.000 0.000) 2.000 1.464 ( 0.000 -1.470 0.000) 1.470 1.469 ( 0.000 -4.519 0.000) 4.519 1.558 ( 0.000 -1.070 0.000) 1.070 1.584 ( 0.000 -3.567 0.000) 3.567 1.705 ( 0.000 2.118 0.000) 2.118 1.738 ( 0.000 -0.688 0.000) 0.688 1.900 ( 0.000 4.076 0.000) 4.076 1.934 ( 0.000 0.263 0.000) 0.263 1.986 ( 0.000 1.952 0.000) 1.952 2.042 ( 0.000 -3.006 0.000) 3.006 2.101 ( 0.000 0.075 0.000) 0.075 2.113 ( 0.000 -0.746 0.000) 0.746 2.244 ( 0.000 3.161 0.000) 3.161 2.275 ( 0.000 -0.058 0.000) 0.058 2.411 ( 0.000 0.129 0.000) 0.129 2.424 ( 0.000 -1.213 0.000) 1.213 2.503 ( 0.000 1.003 0.000) 1.003 2.528 ( 0.000 -1.603 0.000) 1.603 3.824 ( 0.000 2.244 0.000) 2.244 3.876 ( 0.000 -3.190 0.000) 3.190 6.261 ( 0.000 0.880 0.000) 0.880 6.277 ( 0.000 -0.759 0.000) 0.759 6.425 ( 0.000 1.272 0.000) 1.272 6.443 ( 0.000 -0.661 0.000) 0.661 6.953 ( 0.000 0.414 0.000) 0.414 6.960 ( 0.000 -0.345 0.000) 0.345 ======================= Grid point 22 (14/72) ======================= q-point: ( 0.14 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( 2.550 6.491 0.703) 7.010 0.589 ( 1.148 2.380 -0.415) 2.674 0.641 ( 3.688 -3.159 0.521) 4.884 0.662 ( 4.806 1.145 -0.571) 4.974 0.790 ( 0.275 3.286 1.165) 3.497 0.831 ( -0.190 1.038 -1.162) 1.570 0.877 ( 0.974 -0.723 2.136) 2.456 0.923 ( -0.005 -2.766 -0.849) 2.893 1.073 ( 1.007 6.461 1.090) 6.630 1.149 ( 2.652 -1.025 -2.048) 3.504 1.162 ( -0.909 3.786 0.117) 3.896 1.217 ( -1.526 -0.794 0.263) 1.740 1.283 ( 0.956 0.681 0.151) 1.183 1.291 ( 1.999 0.014 -1.016) 2.243 1.365 ( -0.186 6.357 1.308) 6.493 1.448 ( 3.254 -0.428 -1.604) 3.653 1.459 ( 1.801 -0.506 -1.899) 2.666 1.485 ( 0.162 -5.118 3.510) 6.208 1.587 ( 1.493 1.548 4.820) 5.278 1.632 ( 1.163 -2.121 5.121) 5.664 1.714 ( 0.614 1.094 1.363) 1.853 1.745 ( 0.571 -1.069 0.126) 1.219 1.888 ( -0.716 4.053 -1.050) 4.248 1.921 ( -1.052 0.332 -0.464) 1.197 1.976 ( -0.707 1.647 -1.347) 2.242 2.022 ( -1.187 -2.668 -2.038) 3.561 2.102 ( 0.432 -0.074 -0.967) 1.062 2.108 ( -0.057 -0.392 -1.669) 1.716 2.244 ( -0.363 3.005 1.037) 3.200 2.278 ( 0.263 -0.520 0.124) 0.596 2.397 ( -1.364 0.268 0.154) 1.398 2.411 ( -1.422 -1.090 -0.487) 1.857 2.481 ( -2.123 0.904 0.442) 2.349 2.506 ( -1.945 -1.627 0.106) 2.538 3.821 ( -0.344 1.852 0.110) 1.887 3.866 ( -0.782 -2.907 -0.419) 3.039 6.267 ( 0.701 0.773 -0.207) 1.064 6.284 ( 0.754 -0.930 -0.223) 1.218 6.419 ( -0.526 1.081 -0.169) 1.214 6.435 ( -0.689 -0.622 -0.293) 0.974 6.958 ( 0.430 0.576 0.326) 0.789 6.969 ( 0.619 -0.526 0.478) 0.943 ======================= Grid point 23 (15/72) ======================= q-point: ( 0.29 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 1.050 6.748 -0.184) 6.832 0.622 ( 1.079 0.043 1.104) 1.544 0.706 ( 1.735 1.049 0.335) 2.055 0.774 ( 3.950 -3.057 1.895) 5.342 0.813 ( 2.871 4.396 0.641) 5.290 0.852 ( 2.445 3.690 -0.947) 4.526 0.883 ( 0.379 -1.684 0.329) 1.757 0.944 ( 2.079 -4.839 -1.555) 5.492 1.086 ( -0.628 5.958 -0.316) 5.999 1.133 ( 0.331 1.763 -3.698) 4.110 1.154 ( -0.945 -0.353 -1.077) 1.475 1.198 ( -1.879 -3.358 3.624) 5.286 1.328 ( 2.655 2.388 0.177) 3.575 1.352 ( 3.321 -0.198 -0.836) 3.430 1.400 ( 2.936 5.394 2.948) 6.812 1.486 ( 1.824 -1.918 0.637) 2.722 1.510 ( 2.951 0.968 0.408) 3.132 1.550 ( 3.225 -2.682 2.145) 4.712 1.650 ( 1.205 1.879 5.255) 5.710 1.671 ( 0.041 1.187 4.006) 4.178 1.743 ( 1.012 -0.726 1.304) 1.803 1.758 ( 0.657 -1.104 -0.150) 1.294 1.872 ( 0.249 2.685 -0.853) 2.829 1.892 ( -1.461 0.850 -0.269) 1.711 1.941 ( -1.559 0.883 -2.043) 2.717 1.974 ( -1.905 -2.111 -2.513) 3.794 2.090 ( -0.204 0.694 -2.633) 2.731 2.105 ( 0.614 -0.742 -1.326) 1.638 2.241 ( -0.693 2.964 0.577) 3.098 2.283 ( -0.400 -1.481 0.780) 1.721 2.352 ( -3.506 -0.040 0.278) 3.517 2.357 ( -3.225 -0.523 -0.129) 3.270 2.440 ( -1.739 1.167 0.296) 2.115 2.472 ( -1.156 -1.944 -0.017) 2.261 3.814 ( -0.343 0.920 0.150) 0.993 3.844 ( -0.975 -2.213 -0.583) 2.487 6.282 ( 0.853 0.520 -0.246) 1.028 6.300 ( 0.904 -1.266 -0.276) 1.580 6.405 ( -0.650 0.624 -0.215) 0.926 6.416 ( -0.857 -0.542 -0.392) 1.088 6.972 ( 0.606 0.761 0.470) 1.081 6.987 ( 0.725 -0.759 0.552) 1.186 ======================= Grid point 24 (16/72) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 0.835 6.484 -0.349) 6.547 0.632 ( -0.217 0.756 0.278) 0.834 0.726 ( 0.037 3.355 0.945) 3.486 0.832 ( 0.762 -4.551 3.280) 5.662 0.861 ( 0.862 0.538 -1.292) 1.644 0.874 ( 1.230 0.361 -0.265) 1.309 0.931 ( 2.367 1.076 -0.351) 2.624 0.972 ( 1.194 -2.381 -1.374) 2.997 1.047 ( -1.708 6.156 -2.031) 6.703 1.130 ( 1.174 -1.452 -3.284) 3.778 1.152 ( 0.571 2.253 2.573) 3.467 1.193 ( -0.938 -2.550 2.580) 3.747 1.358 ( 0.559 1.178 0.081) 1.306 1.383 ( 0.602 -0.820 -0.453) 1.114 1.464 ( 0.799 5.763 0.518) 5.841 1.525 ( 1.240 0.596 0.728) 1.557 1.582 ( 2.502 -1.272 2.340) 3.654 1.603 ( 1.563 -2.381 -1.317) 3.138 1.683 ( -0.168 2.253 2.294) 3.220 1.707 ( 0.487 0.171 4.163) 4.195 1.759 ( 0.334 1.261 -1.835) 2.251 1.771 ( 1.113 0.649 -0.352) 1.335 1.864 ( -0.885 1.497 -0.064) 1.740 1.883 ( -0.718 -0.903 -0.282) 1.188 1.911 ( 1.044 0.361 -0.999) 1.490 1.932 ( -0.869 -1.573 -0.449) 1.852 2.070 ( -0.219 2.063 -1.535) 2.581 2.112 ( 0.738 -1.776 -0.881) 2.115 2.210 ( -2.051 2.191 -0.035) 3.001 2.247 ( -2.966 -1.775 0.316) 3.471 2.297 ( -1.209 1.034 0.568) 1.690 2.323 ( -0.253 -0.898 0.040) 0.934 2.423 ( -0.315 1.220 0.108) 1.265 2.458 ( -0.325 -2.073 -0.062) 2.100 3.811 ( -0.060 0.008 0.135) 0.147 3.825 ( -0.496 -1.486 -0.343) 1.603 6.294 ( 0.360 0.347 -0.112) 0.512 6.312 ( 0.400 -1.528 -0.109) 1.583 6.393 ( -0.289 0.229 -0.098) 0.382 6.401 ( -0.376 -0.493 -0.189) 0.648 6.984 ( 0.283 0.831 0.222) 0.906 7.000 ( 0.316 -0.872 0.239) 0.958 ======================= Grid point 49 (17/72) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.202 ( 12.253 0.000 9.912) 15.760 0.207 ( 2.237 0.000 9.981) 10.229 0.444 ( -3.226 0.000 19.543) 19.808 0.509 ( -4.593 0.000 4.672) 6.552 0.697 ( -1.772 0.000 11.951) 12.081 0.701 ( -1.277 0.000 -4.343) 4.526 0.892 ( -0.733 0.000 6.315) 6.358 0.918 ( -0.551 0.000 1.960) 2.036 0.980 ( -1.154 0.000 0.132) 1.161 1.048 ( 2.006 0.000 4.624) 5.040 1.054 ( 3.715 0.000 5.932) 7.000 1.122 ( 0.892 0.000 0.778) 1.183 1.187 ( 0.363 0.000 -0.721) 0.807 1.221 ( 1.011 0.000 -4.263) 4.381 1.294 ( 0.043 0.000 -1.598) 1.598 1.417 ( -1.657 0.000 0.526) 1.738 1.437 ( -1.583 0.000 -4.628) 4.891 1.540 ( -0.943 0.000 -3.203) 3.339 1.590 ( 1.221 0.000 3.575) 3.778 1.602 ( -0.794 0.000 -1.473) 1.673 1.716 ( 1.821 0.000 -0.918) 2.040 1.730 ( 1.144 0.000 2.092) 2.385 1.750 ( -0.769 0.000 -2.767) 2.872 1.919 ( 1.818 0.000 3.356) 3.817 1.924 ( -0.390 0.000 -4.933) 4.949 2.037 ( -1.274 0.000 0.182) 1.287 2.069 ( -0.816 0.000 -1.001) 1.291 2.127 ( -0.415 0.000 -0.428) 0.596 2.157 ( -0.445 0.000 2.715) 2.751 2.239 ( 0.627 0.000 1.057) 1.229 2.435 ( 0.353 0.000 0.255) 0.435 2.451 ( -1.127 0.000 0.715) 1.335 2.496 ( -0.089 0.000 1.256) 1.259 2.573 ( 0.201 0.000 -0.704) 0.733 3.812 ( 0.787 0.000 1.341) 1.555 3.985 ( -0.690 0.000 -2.327) 2.427 6.253 ( -0.015 0.000 0.908) 0.908 6.309 ( 0.108 0.000 0.911) 0.917 6.381 ( 0.106 0.000 1.261) 1.265 6.438 ( -0.303 0.000 -0.007) 0.303 6.947 ( -0.459 0.000 0.879) 0.992 6.978 ( 0.733 0.000 0.616) 0.958 ======================= Grid point 50 (18/72) ======================= q-point: ( 0.14 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( 3.645 0.000 9.218) 9.912 0.412 ( -4.356 0.000 5.091) 6.700 0.495 ( 4.798 0.000 8.759) 9.988 0.587 ( 5.960 0.000 11.026) 12.534 0.629 ( -2.164 0.000 -6.175) 6.543 0.752 ( 1.268 0.000 10.530) 10.606 0.917 ( -0.924 0.000 2.175) 2.363 0.961 ( -1.086 0.000 0.716) 1.301 0.971 ( 4.344 0.000 3.783) 5.760 1.126 ( 2.253 0.000 5.481) 5.926 1.149 ( 0.925 0.000 2.991) 3.131 1.195 ( 4.957 0.000 1.011) 5.059 1.219 ( 2.560 0.000 -2.178) 3.361 1.249 ( 4.854 0.000 2.960) 5.686 1.256 ( -1.757 0.000 -4.876) 5.183 1.369 ( -2.413 0.000 -5.479) 5.987 1.394 ( -0.406 0.000 -0.692) 0.802 1.512 ( 0.194 0.000 -1.783) 1.793 1.579 ( -0.109 0.000 -1.560) 1.564 1.624 ( 0.151 0.000 2.507) 2.511 1.735 ( 1.581 0.000 -4.069) 4.365 1.745 ( 0.873 0.000 0.551) 1.032 1.776 ( 1.524 0.000 2.353) 2.803 1.883 ( -0.200 0.000 -5.264) 5.268 1.962 ( 0.641 0.000 1.489) 1.621 2.020 ( -0.535 0.000 1.099) 1.223 2.050 ( -0.457 0.000 0.146) 0.480 2.109 ( -0.908 0.000 -0.978) 1.334 2.158 ( -1.149 0.000 2.738) 2.969 2.242 ( -0.951 0.000 -0.232) 0.979 2.428 ( -0.660 0.000 0.542) 0.854 2.429 ( -1.954 0.000 1.124) 2.254 2.490 ( -1.644 0.000 1.148) 2.005 2.558 ( -0.904 0.000 -0.635) 1.105 3.839 ( 0.767 0.000 1.893) 2.042 3.946 ( -1.225 0.000 -3.074) 3.310 6.279 ( 1.858 0.000 1.019) 2.119 6.333 ( 1.558 0.000 0.738) 1.724 6.392 ( 0.079 0.000 1.459) 1.461 6.425 ( -0.792 0.000 -0.239) 0.827 6.949 ( 0.093 0.000 0.882) 0.887 7.001 ( 0.999 0.000 0.508) 1.121 ======================= Grid point 51 (19/72) ======================= q-point: ( 0.29 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( -1.743 0.000 7.249) 7.455 0.455 ( 2.537 0.000 6.732) 7.194 0.550 ( -1.153 0.000 -5.346) 5.469 0.618 ( -4.954 0.000 9.262) 10.504 0.648 ( 4.454 0.000 7.981) 9.140 0.907 ( 4.848 0.000 1.551) 5.090 0.908 ( -1.395 0.000 2.473) 2.839 0.947 ( -0.722 0.000 0.724) 1.022 1.068 ( 4.143 0.000 -0.309) 4.155 1.175 ( -2.142 0.000 -4.554) 5.032 1.184 ( 1.254 0.000 3.357) 3.583 1.223 ( 1.649 0.000 4.499) 4.791 1.237 ( 2.850 0.000 -2.298) 3.661 1.277 ( -2.163 0.000 -4.783) 5.249 1.324 ( 2.378 0.000 2.451) 3.415 1.354 ( 4.997 0.000 -0.612) 5.034 1.418 ( 4.524 0.000 -1.311) 4.710 1.507 ( 0.318 0.000 -2.291) 2.313 1.588 ( 0.982 0.000 1.092) 1.469 1.636 ( 0.228 0.000 1.097) 1.121 1.727 ( -0.068 0.000 -2.882) 2.883 1.784 ( 2.736 0.000 0.354) 2.759 1.806 ( 0.489 0.000 -0.285) 0.566 1.860 ( 0.966 0.000 -4.695) 4.794 1.964 ( -0.329 0.000 -0.706) 0.779 2.023 ( -0.766 0.000 2.805) 2.907 2.057 ( 0.160 0.000 1.419) 1.428 2.083 ( -0.878 0.000 -0.233) 0.909 2.148 ( -1.359 0.000 2.343) 2.709 2.210 ( -1.367 0.000 -0.115) 1.371 2.370 ( -4.316 0.000 0.880) 4.405 2.419 ( -2.522 0.000 0.568) 2.585 2.454 ( -0.884 0.000 0.808) 1.198 2.543 ( -0.566 0.000 0.451) 0.723 3.864 ( 0.382 0.000 2.034) 2.070 3.906 ( -0.613 0.000 -2.660) 2.730 6.329 ( 2.095 0.000 0.987) 2.316 6.371 ( 1.756 0.000 -0.068) 1.757 6.401 ( -0.152 0.000 1.212) 1.222 6.407 ( -0.775 0.000 -0.217) 0.804 6.959 ( 0.236 0.000 0.606) 0.651 7.020 ( 0.761 0.000 -0.043) 0.762 ======================= Grid point 52 (20/72) ======================= q-point: ( 0.43 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.424 ( -3.414 0.000 -5.081) 6.121 0.430 ( -0.329 0.000 11.144) 11.149 0.556 ( -6.719 0.000 11.303) 13.150 0.600 ( 3.267 0.000 5.017) 5.987 0.738 ( -0.537 0.000 -2.017) 2.087 0.898 ( -1.263 0.000 2.851) 3.118 0.941 ( -0.378 0.000 0.660) 0.760 0.962 ( 2.325 0.000 1.704) 2.882 1.104 ( -1.345 0.000 -4.713) 4.902 1.120 ( 1.634 0.000 -2.380) 2.887 1.164 ( -2.641 0.000 -5.795) 6.368 1.246 ( 1.893 0.000 4.798) 5.158 1.263 ( -0.433 0.000 -1.316) 1.386 1.311 ( -0.003 0.000 -1.160) 1.160 1.327 ( 2.390 0.000 5.356) 5.865 1.455 ( 2.827 0.000 0.023) 2.827 1.502 ( 0.802 0.000 -1.419) 1.630 1.515 ( 4.982 0.000 -4.317) 6.593 1.617 ( 0.627 0.000 2.147) 2.237 1.635 ( -0.658 0.000 -2.014) 2.119 1.713 ( -0.609 0.000 -1.141) 1.293 1.790 ( -0.731 0.000 -3.138) 3.222 1.822 ( 0.249 0.000 -3.614) 3.623 1.865 ( 2.488 0.000 3.044) 3.931 1.945 ( -0.824 0.000 -2.523) 2.654 2.028 ( -0.155 0.000 1.815) 1.822 2.055 ( -0.270 0.000 0.830) 0.873 2.091 ( 0.451 0.000 2.041) 2.090 2.143 ( -0.716 0.000 2.019) 2.143 2.209 ( 0.893 0.000 2.081) 2.265 2.282 ( -4.119 0.000 0.558) 4.156 2.354 ( -2.712 0.000 -0.141) 2.715 2.464 ( 0.531 0.000 0.527) 0.748 2.534 ( -0.923 0.000 0.970) 1.339 3.866 ( -0.972 0.000 0.048) 0.973 3.904 ( 1.203 0.000 -0.003) 1.203 6.360 ( 0.266 0.000 0.487) 0.555 6.391 ( -0.548 0.000 -0.157) 0.570 6.397 ( 0.944 0.000 -0.494) 1.065 6.406 ( -0.135 0.000 0.904) 0.914 6.962 ( -0.148 0.000 0.139) 0.203 7.028 ( 0.142 0.000 -0.547) 0.565 ======================= Grid point 53 (21/72) ======================= q-point: (-0.43 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.312 ( -4.422 0.000 -4.680) 6.439 0.454 ( -5.911 0.000 8.524) 10.374 0.554 ( 0.154 0.000 11.978) 11.979 0.624 ( -7.526 0.000 -0.690) 7.558 0.681 ( 1.863 0.000 3.382) 3.861 0.898 ( -0.654 0.000 2.982) 3.053 0.939 ( -0.224 0.000 0.754) 0.787 0.975 ( -3.357 0.000 -0.464) 3.389 1.068 ( -0.049 0.000 -3.148) 3.148 1.089 ( -1.268 0.000 -3.794) 4.000 1.105 ( -2.336 0.000 -1.581) 2.821 1.233 ( -0.643 0.000 -2.932) 3.002 1.305 ( 1.096 0.000 2.013) 2.292 1.315 ( -0.269 0.000 -0.707) 0.756 1.396 ( 2.022 0.000 3.433) 3.984 1.464 ( -0.577 0.000 -4.490) 4.527 1.494 ( -2.994 0.000 -0.139) 2.997 1.529 ( 1.493 0.000 1.810) 2.347 1.567 ( -5.277 0.000 -2.877) 6.010 1.636 ( -0.010 0.000 1.956) 1.956 1.710 ( 2.987 0.000 -2.650) 3.994 1.752 ( -0.713 0.000 -2.894) 2.980 1.801 ( -0.494 0.000 -2.285) 2.338 1.896 ( -1.401 0.000 -4.935) 5.130 1.949 ( 1.840 0.000 3.696) 4.128 2.030 ( -0.738 0.000 2.169) 2.291 2.068 ( 0.388 0.000 2.035) 2.071 2.112 ( 0.449 0.000 1.303) 1.378 2.136 ( -0.539 0.000 1.149) 1.269 2.228 ( -0.440 0.000 1.613) 1.672 2.284 ( 2.810 0.000 1.216) 3.062 2.338 ( 1.923 0.000 -0.561) 2.004 2.470 ( -0.224 0.000 0.583) 0.625 2.525 ( -0.323 0.000 0.876) 0.933 3.839 ( -1.506 0.000 -0.262) 1.529 3.938 ( 1.846 0.000 0.573) 1.932 6.346 ( -1.610 0.000 0.107) 1.614 6.381 ( -0.410 0.000 -0.040) 0.411 6.396 ( -0.827 0.000 -0.444) 0.938 6.411 ( 0.248 0.000 0.704) 0.747 6.956 ( -0.490 0.000 0.072) 0.496 7.019 ( -0.605 0.000 -0.800) 1.003 ======================= Grid point 54 (22/72) ======================= q-point: (-0.29 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.198 ( -4.631 0.000 -1.315) 4.814 0.368 ( -4.710 0.000 1.044) 4.824 0.464 ( -9.530 0.000 11.828) 15.190 0.651 ( -0.789 0.000 9.094) 9.128 0.719 ( 0.817 0.000 0.871) 1.194 0.818 ( -11.776 0.000 0.672) 11.795 0.909 ( -0.253 0.000 2.732) 2.744 0.950 ( 0.718 0.000 1.526) 1.686 0.993 ( -6.461 0.000 0.399) 6.473 1.033 ( -1.073 0.000 -1.994) 2.265 1.083 ( 1.204 0.000 -1.425) 1.866 1.206 ( -0.321 0.000 -4.839) 4.850 1.222 ( -6.770 0.000 -1.961) 7.049 1.309 ( -0.312 0.000 -1.375) 1.410 1.377 ( -5.629 0.000 -2.006) 5.976 1.465 ( 2.404 0.000 3.419) 4.180 1.477 ( -0.926 0.000 0.211) 0.949 1.497 ( 1.549 0.000 -1.139) 1.923 1.551 ( -0.184 0.000 -0.636) 0.662 1.645 ( -0.409 0.000 1.152) 1.222 1.708 ( -0.632 0.000 -2.655) 2.729 1.738 ( -0.084 0.000 0.668) 0.673 1.810 ( 1.145 0.000 -1.067) 1.565 1.841 ( -0.276 0.000 -4.592) 4.600 1.972 ( -0.064 0.000 2.164) 2.165 2.029 ( -0.163 0.000 -0.386) 0.419 2.086 ( 0.157 0.000 1.254) 1.264 2.125 ( 0.288 0.000 0.605) 0.670 2.145 ( 0.008 0.000 1.130) 1.130 2.233 ( -0.269 0.000 1.117) 1.149 2.351 ( 3.115 0.000 1.318) 3.382 2.393 ( 2.786 0.000 -0.933) 2.938 2.481 ( 0.924 0.000 1.462) 1.730 2.533 ( 0.689 0.000 0.377) 0.785 3.808 ( -1.409 0.000 0.158) 1.418 3.977 ( 1.614 0.000 0.156) 1.622 6.306 ( -2.377 0.000 0.437) 2.417 6.362 ( -2.065 0.000 -0.317) 2.090 6.374 ( -0.303 0.000 0.248) 0.392 6.424 ( 0.553 0.000 0.564) 0.790 6.948 ( -0.376 0.000 0.593) 0.702 6.996 ( -1.041 0.000 -0.740) 1.277 ======================= Grid point 55 (23/72) ======================= q-point: (-0.14 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.140 ( -1.957 0.000 6.795) 7.071 0.253 ( -10.014 0.000 -1.637) 10.147 0.418 ( -5.947 0.000 18.445) 19.380 0.539 ( -6.587 0.000 5.166) 8.372 0.704 ( -5.823 0.000 11.276) 12.690 0.729 ( 0.258 0.000 -1.500) 1.522 0.904 ( -3.936 0.000 5.210) 6.530 0.916 ( -0.522 0.000 1.975) 2.043 0.987 ( 1.540 0.000 2.509) 2.944 1.005 ( -1.044 0.000 -0.149) 1.055 1.062 ( -5.680 0.000 -0.495) 5.701 1.101 ( 1.181 0.000 -0.566) 1.309 1.196 ( 0.553 0.000 -3.295) 3.341 1.259 ( -3.551 0.000 -2.142) 4.147 1.296 ( 0.061 0.000 -0.948) 0.950 1.452 ( -1.417 0.000 -1.097) 1.793 1.492 ( -0.549 0.000 -3.893) 3.932 1.539 ( 1.571 0.000 2.724) 3.145 1.550 ( 0.674 0.000 1.257) 1.426 1.628 ( -1.240 0.000 -0.482) 1.330 1.695 ( 0.778 0.000 -1.542) 1.727 1.725 ( -0.800 0.000 -1.070) 1.336 1.793 ( -1.274 0.000 -2.543) 2.844 1.857 ( 2.235 0.000 1.964) 2.975 1.963 ( -0.959 0.000 -2.444) 2.625 2.042 ( 0.857 0.000 0.625) 1.061 2.087 ( -0.447 0.000 -0.184) 0.483 2.131 ( 0.031 0.000 0.149) 0.152 2.146 ( -0.330 0.000 1.651) 1.683 2.229 ( -0.572 0.000 1.241) 1.366 2.407 ( 1.942 0.000 0.406) 1.984 2.441 ( 1.856 0.000 0.894) 2.061 2.497 ( -0.443 0.000 0.816) 0.928 2.558 ( 1.447 0.000 -0.234) 1.465 3.795 ( -0.159 0.000 1.252) 1.262 3.997 ( 0.575 0.000 -0.973) 1.130 6.267 ( -1.767 0.000 0.821) 1.948 6.322 ( -1.624 0.000 0.140) 1.630 6.374 ( -0.070 0.000 0.761) 0.764 6.437 ( 0.306 0.000 0.314) 0.438 6.949 ( -0.233 0.000 1.178) 1.201 6.974 ( -0.585 0.000 -0.342) 0.678 ======================= Grid point 56 (24/72) ======================= q-point: ( 0.00 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.246 ( 6.303 6.954 5.737) 11.000 0.323 ( 1.012 7.028 8.767) 11.281 0.530 ( -1.437 6.490 12.742) 14.372 0.558 ( -4.070 5.647 1.471) 7.114 0.699 ( -1.636 1.173 9.549) 9.759 0.756 ( -0.874 4.826 -3.040) 5.770 0.891 ( 0.183 0.972 5.179) 5.273 0.922 ( 0.106 -1.603 2.194) 2.719 0.992 ( -1.612 1.917 0.624) 2.582 1.031 ( 3.644 -1.935 4.735) 6.280 1.092 ( 1.095 3.406 5.401) 6.478 1.133 ( 0.552 2.166 1.087) 2.485 1.196 ( 0.198 0.772 0.105) 0.804 1.222 ( 1.197 0.176 -4.837) 4.986 1.303 ( -0.748 0.182 -3.030) 3.127 1.388 ( -1.495 -0.492 -1.092) 1.916 1.470 ( -0.418 0.415 -1.981) 2.066 1.521 ( 0.450 0.187 -1.395) 1.478 1.606 ( 0.895 0.844 2.781) 3.040 1.641 ( -0.558 3.482 -1.348) 3.775 1.693 ( 0.401 -1.800 1.777) 2.561 1.743 ( 0.261 1.250 0.522) 1.380 1.780 ( 0.601 2.865 -3.668) 4.693 1.893 ( 1.625 -2.603 3.382) 4.566 1.929 ( -0.234 0.429 -4.013) 4.043 2.047 ( -0.676 0.776 -1.780) 2.056 2.088 ( -1.146 1.484 -1.216) 2.234 2.105 ( -0.617 -1.914 -0.735) 2.141 2.169 ( 0.031 1.297 2.792) 3.079 2.252 ( 0.300 1.123 1.511) 1.906 2.433 ( 0.528 -0.112 0.509) 0.741 2.448 ( -1.172 -0.384 0.334) 1.278 2.497 ( -0.009 0.064 1.137) 1.139 2.566 ( 0.087 -0.728 -0.791) 1.078 3.805 ( 0.551 -0.456 1.599) 1.752 3.966 ( -0.610 -1.885 -2.167) 2.936 6.251 ( -0.041 -0.197 0.714) 0.742 6.301 ( 0.106 -0.701 0.587) 0.920 6.388 ( 0.078 0.672 1.037) 1.238 6.442 ( -0.265 0.314 -0.106) 0.424 6.949 ( -0.400 0.202 0.848) 0.959 6.977 ( 0.674 -0.144 0.618) 0.925 ======================= Grid point 57 (25/72) ======================= q-point: ( 0.14 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.378 ( -0.656 4.427 7.018) 8.323 0.457 ( 1.696 3.989 5.480) 6.987 0.523 ( 5.176 2.963 3.226) 6.780 0.617 ( 0.943 3.341 9.436) 10.054 0.698 ( -0.168 6.209 -4.152) 7.471 0.769 ( 1.741 1.339 7.831) 8.133 0.928 ( -0.294 0.906 3.399) 3.530 0.965 ( 2.570 -0.372 1.883) 3.208 0.973 ( -0.201 0.747 1.791) 1.951 1.111 ( 0.900 -3.120 1.909) 3.767 1.158 ( 1.497 3.570 4.290) 5.779 1.195 ( 2.513 -1.556 0.131) 2.959 1.217 ( 2.727 0.991 -2.306) 3.706 1.243 ( 3.290 -0.017 1.006) 3.440 1.265 ( 0.394 0.736 -0.892) 1.222 1.360 ( -0.366 1.210 -2.647) 2.934 1.444 ( -0.239 2.009 -2.338) 3.092 1.532 ( 1.040 2.481 -0.427) 2.724 1.612 ( -0.502 3.541 -2.305) 4.255 1.637 ( 0.228 1.018 2.541) 2.747 1.719 ( 0.845 -1.788 0.031) 1.978 1.751 ( 0.546 0.520 0.520) 0.916 1.788 ( 1.376 1.855 -1.325) 2.663 1.894 ( -0.005 0.824 -4.567) 4.641 1.943 ( 0.769 -2.150 2.453) 3.352 2.026 ( -0.443 0.374 -0.706) 0.914 2.061 ( -0.967 0.291 -0.298) 1.053 2.081 ( -0.772 -1.510 -1.447) 2.230 2.175 ( -0.963 1.711 2.623) 3.276 2.263 ( -0.349 1.639 0.435) 1.731 2.424 ( -0.653 -0.505 -0.022) 0.826 2.428 ( -2.075 -0.091 1.347) 2.476 2.488 ( -1.773 -0.178 1.035) 2.060 2.547 ( -1.053 -1.039 -0.683) 1.629 3.829 ( 0.662 -0.778 1.978) 2.226 3.930 ( -1.192 -1.602 -2.825) 3.460 6.272 ( 1.561 -0.644 0.814) 1.875 6.321 ( 1.383 -1.111 0.399) 1.818 6.397 ( 0.038 0.392 1.239) 1.300 6.429 ( -0.750 0.311 -0.314) 0.871 6.952 ( 0.125 0.283 0.845) 0.900 6.998 ( 0.945 -0.267 0.516) 1.109 ======================= Grid point 58 (26/72) ======================= q-point: ( 0.29 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( -1.121 1.664 6.923) 7.208 0.557 ( 2.025 7.477 5.663) 9.596 0.587 ( -2.644 2.854 1.892) 4.326 0.665 ( 4.113 1.960 5.314) 7.000 0.671 ( -1.766 5.839 0.539) 6.124 0.885 ( 2.949 -1.272 1.169) 3.418 0.930 ( -1.545 1.783 3.684) 4.375 0.983 ( 1.526 1.100 -0.520) 1.952 1.040 ( 3.305 -2.006 0.050) 3.866 1.119 ( -0.731 -4.153 -0.977) 4.329 1.176 ( -0.285 -1.269 0.209) 1.317 1.218 ( 1.254 1.138 1.337) 2.157 1.246 ( 1.790 0.584 -2.334) 2.999 1.307 ( 1.250 2.542 0.402) 2.861 1.332 ( 1.754 0.535 2.010) 2.721 1.374 ( 4.547 2.021 -1.285) 5.139 1.456 ( 3.491 3.252 -1.727) 5.074 1.538 ( 0.271 3.176 -1.886) 3.703 1.614 ( 1.227 2.556 0.857) 2.962 1.654 ( 0.660 1.749 0.614) 1.968 1.714 ( -0.508 -1.393 -2.246) 2.691 1.777 ( 1.665 -0.600 0.966) 2.016 1.804 ( 0.728 0.472 -0.968) 1.300 1.874 ( 0.698 1.166 -4.096) 4.316 1.955 ( -0.123 -1.180 -0.062) 1.188 2.009 ( -1.869 -1.532 0.037) 2.417 2.044 ( 0.124 -2.257 1.238) 2.577 2.077 ( 0.433 1.214 0.360) 1.338 2.167 ( -1.531 1.799 2.587) 3.504 2.246 ( -0.876 2.931 -0.151) 3.063 2.370 ( -4.250 -0.017 0.732) 4.313 2.405 ( -2.707 -1.357 0.586) 3.084 2.451 ( -1.048 -0.333 0.631) 1.268 2.531 ( -0.511 -1.239 0.294) 1.372 3.853 ( 0.341 -1.086 1.928) 2.239 3.892 ( -0.685 -1.440 -2.439) 2.914 6.313 ( 1.633 -1.425 0.812) 2.314 6.354 ( 1.621 -1.497 -0.138) 2.210 6.404 ( -0.088 0.045 0.991) 0.996 6.412 ( -0.669 0.410 -0.210) 0.813 6.961 ( 0.244 0.295 0.565) 0.683 7.017 ( 0.723 -0.352 -0.018) 0.804 ======================= Grid point 59 (27/72) ======================= q-point: ( 0.43 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( 1.026 1.403 9.590) 9.747 0.515 ( -3.501 6.847 -1.058) 7.763 0.558 ( -5.410 3.839 6.665) 9.404 0.690 ( 2.033 5.661 2.347) 6.457 0.763 ( 1.285 3.046 -0.337) 3.323 0.893 ( -0.514 -1.019 0.807) 1.398 0.919 ( -1.479 0.610 2.364) 2.855 1.022 ( 1.999 2.054 1.387) 3.184 1.074 ( -1.214 -3.287 -3.388) 4.874 1.087 ( 1.607 -2.071 -2.382) 3.542 1.185 ( -1.467 2.983 -4.562) 5.645 1.216 ( 1.186 -2.290 4.223) 4.948 1.257 ( 0.214 -0.592 -1.154) 1.314 1.314 ( -1.162 1.103 -0.521) 1.684 1.374 ( 2.407 3.450 4.414) 6.098 1.465 ( 3.462 0.562 -1.989) 4.032 1.516 ( 2.139 1.499 -3.354) 4.251 1.544 ( 1.702 2.664 -1.895) 3.686 1.643 ( -0.934 1.329 -1.184) 2.009 1.649 ( 0.250 2.470 1.013) 2.681 1.703 ( -0.009 -1.038 -1.067) 1.489 1.785 ( -0.352 -0.053 -2.582) 2.607 1.819 ( 0.375 -0.571 -2.202) 2.305 1.867 ( 1.534 0.556 1.018) 1.923 1.940 ( -0.695 -0.852 -1.887) 2.184 1.989 ( -0.035 -2.329 1.038) 2.550 2.072 ( 0.854 -1.429 2.227) 2.781 2.094 ( 0.811 2.099 0.878) 2.416 2.152 ( -1.242 1.192 2.137) 2.744 2.244 ( 0.494 2.780 1.269) 3.096 2.282 ( -4.023 0.070 0.371) 4.040 2.342 ( -2.737 -1.219 -0.032) 2.996 2.455 ( 0.341 -0.949 0.392) 1.082 2.523 ( -0.674 -1.095 0.785) 1.507 3.855 ( -0.912 -1.112 0.019) 1.438 3.887 ( 1.074 -1.607 0.038) 1.933 6.336 ( 0.234 -1.803 0.534) 1.895 6.376 ( 0.537 -1.586 -0.506) 1.750 6.401 ( -0.121 0.184 -0.009) 0.220 6.409 ( -0.085 0.156 0.675) 0.698 6.965 ( -0.136 0.291 0.114) 0.341 7.024 ( 0.125 -0.391 -0.516) 0.659 ======================= Grid point 60 (28/72) ======================= q-point: (-0.43 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( -3.397 9.068 -2.251) 9.941 0.476 ( -6.133 2.438 7.592) 10.060 0.558 ( 2.509 1.561 8.933) 9.409 0.670 ( -6.557 5.368 -0.262) 8.478 0.750 ( 0.638 4.809 1.769) 5.164 0.905 ( -0.977 -1.325 1.060) 1.958 0.912 ( -0.098 0.954 2.189) 2.390 0.992 ( -3.139 -0.977 -2.776) 4.303 1.065 ( 0.407 -0.601 -0.385) 0.822 1.091 ( -0.604 1.363 -0.585) 1.601 1.135 ( -2.248 3.167 -3.242) 5.059 1.226 ( 0.029 -0.762 -1.977) 2.119 1.255 ( 0.467 -2.843 1.143) 3.100 1.329 ( 0.368 0.715 0.456) 0.924 1.424 ( -0.115 2.525 2.390) 3.479 1.478 ( -0.905 -1.412 -0.183) 1.687 1.486 ( -1.727 1.647 -5.051) 5.587 1.534 ( -1.412 1.032 -1.338) 2.202 1.584 ( -2.631 1.135 -1.640) 3.302 1.660 ( 0.014 1.273 1.253) 1.786 1.699 ( 0.583 -0.046 -0.220) 0.625 1.765 ( 0.470 1.449 -3.285) 3.621 1.803 ( 0.520 0.119 -2.365) 2.425 1.872 ( -1.499 -1.395 -4.036) 4.526 1.973 ( 2.941 0.374 4.531) 5.415 1.991 ( -0.912 -1.764 1.174) 2.306 2.095 ( 0.329 0.099 0.738) 0.814 2.104 ( -0.382 0.925 1.405) 1.725 2.147 ( -0.195 1.247 1.057) 1.647 2.251 ( 0.045 1.799 0.913) 2.017 2.288 ( 2.493 0.664 1.405) 2.937 2.322 ( 1.744 -1.607 -0.507) 2.425 2.458 ( -0.149 -1.212 0.424) 1.292 2.518 ( -0.143 -0.724 0.708) 1.023 3.831 ( -1.327 -0.847 -0.223) 1.590 3.919 ( 1.732 -1.887 0.536) 2.617 6.329 ( -1.204 -1.424 0.295) 1.888 6.371 ( -0.534 -1.207 -0.406) 1.381 6.396 ( -0.601 0.035 -0.009) 0.602 6.415 ( 0.282 0.203 0.552) 0.652 6.958 ( -0.482 0.298 0.036) 0.567 7.015 ( -0.590 -0.368 -0.752) 1.024 ======================= Grid point 61 (29/72) ======================= q-point: (-0.29 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( -2.908 11.624 -0.853) 12.013 0.411 ( -3.019 4.119 3.149) 6.000 0.522 ( -8.283 5.318 7.571) 12.418 0.660 ( -0.220 2.074 8.282) 8.540 0.767 ( 0.140 3.775 0.250) 3.786 0.824 ( -8.799 1.239 0.115) 8.886 0.908 ( -0.783 -0.591 2.085) 2.304 0.924 ( -2.686 -1.999 -0.122) 3.351 1.042 ( -2.598 2.082 0.160) 3.333 1.058 ( -1.386 1.578 -1.263) 2.451 1.084 ( -0.083 3.267 0.107) 3.269 1.216 ( 0.790 0.966 -3.252) 3.483 1.229 ( -6.301 0.754 -1.947) 6.638 1.286 ( -1.210 -1.890 -0.466) 2.292 1.390 ( -3.800 -0.512 -0.651) 3.889 1.436 ( 0.051 -0.406 0.843) 0.937 1.464 ( 0.363 0.444 -2.386) 2.454 1.531 ( 0.683 1.699 1.089) 2.131 1.551 ( -0.554 -0.283 -1.474) 1.600 1.672 ( 0.201 1.132 2.319) 2.588 1.693 ( -0.729 -1.549 -0.113) 1.716 1.739 ( -0.851 2.222 -2.077) 3.158 1.819 ( -0.310 -2.039 -3.718) 4.252 1.832 ( 1.518 1.724 -0.846) 2.448 1.974 ( -0.772 -0.805 0.268) 1.147 2.040 ( 1.656 1.718 1.823) 3.003 2.097 ( -0.034 0.890 0.560) 1.052 2.111 ( 0.295 -0.989 0.134) 1.041 2.150 ( -0.311 0.507 0.242) 0.642 2.256 ( -0.552 2.110 1.339) 2.560 2.350 ( 3.022 -0.006 1.036) 3.195 2.384 ( 3.263 -0.861 -0.407) 3.399 2.471 ( 1.116 -1.036 1.128) 1.895 2.527 ( 0.682 -0.685 0.243) 0.997 3.804 ( -1.165 -0.375 0.091) 1.228 3.956 ( 1.577 -2.088 0.135) 2.620 6.297 ( -2.017 -0.754 0.436) 2.197 6.348 ( -1.620 -1.144 -0.270) 2.002 6.384 ( -0.460 0.636 0.239) 0.820 6.427 ( 0.602 0.241 0.451) 0.789 6.951 ( -0.392 0.252 0.518) 0.697 6.994 ( -0.994 -0.258 -0.665) 1.224 ======================= Grid point 62 (30/72) ======================= q-point: (-0.14 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.300 ( -3.224 8.806 4.281) 10.309 0.325 ( -7.761 8.107 -3.059) 11.633 0.487 ( -3.319 6.873 14.754) 16.611 0.591 ( -4.178 4.729 2.991) 6.983 0.715 ( -5.408 1.902 9.598) 11.179 0.778 ( 0.291 4.438 -0.934) 4.544 0.879 ( -2.032 -0.302 3.495) 4.054 0.913 ( -0.115 -2.218 1.308) 2.577 1.003 ( -2.024 -1.744 0.226) 2.681 1.029 ( -1.602 2.797 -0.143) 3.227 1.071 ( -1.871 4.537 3.076) 5.792 1.129 ( -1.148 1.942 -0.196) 2.265 1.208 ( -0.424 0.843 -1.275) 1.586 1.241 ( -0.840 -0.659 -3.849) 3.994 1.330 ( -1.330 1.865 -0.815) 2.431 1.430 ( -1.136 -1.746 -2.264) 3.076 1.474 ( 0.648 -0.954 0.785) 1.395 1.521 ( 0.308 -0.067 -1.692) 1.721 1.570 ( 0.775 0.562 2.660) 2.827 1.658 ( -1.018 1.780 -0.997) 2.280 1.696 ( -0.498 -1.294 0.477) 1.467 1.728 ( 0.926 2.874 -0.816) 3.128 1.800 ( -0.249 -0.937 -1.305) 1.625 1.848 ( 0.999 0.327 0.281) 1.088 1.959 ( -0.501 -0.425 -2.120) 2.219 2.064 ( 0.347 1.831 -1.412) 2.338 2.106 ( 0.151 1.715 0.493) 1.791 2.114 ( -0.067 -1.357 -0.164) 1.369 2.144 ( 0.017 -0.239 1.339) 1.361 2.249 ( -0.885 1.788 1.504) 2.498 2.403 ( 1.847 -0.260 0.699) 1.992 2.442 ( 1.973 0.002 0.725) 2.102 2.490 ( -0.104 -0.628 0.736) 0.973 2.551 ( 1.546 -0.706 -0.426) 1.752 3.792 ( -0.241 -0.160 0.953) 0.996 3.977 ( 0.619 -2.089 -0.930) 2.369 6.263 ( -1.556 -0.270 0.678) 1.719 6.313 ( -1.441 -0.725 0.126) 1.618 6.382 ( -0.051 0.771 0.633) 0.999 6.440 ( 0.360 0.291 0.211) 0.508 6.951 ( -0.232 0.158 1.087) 1.123 6.973 ( -0.560 -0.110 -0.269) 0.631 ======================= Grid point 63 (31/72) ======================= q-point: ( 0.00 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.379 ( 2.593 6.595 4.880) 8.604 0.469 ( -1.306 8.394 4.482) 9.605 0.597 ( -2.065 2.642 1.419) 3.641 0.693 ( -0.472 1.554 4.300) 4.597 0.730 ( -2.572 4.653 2.824) 6.020 0.852 ( 0.312 4.214 -2.404) 4.861 0.874 ( 0.496 -1.865 2.422) 3.097 0.931 ( 0.536 -0.439 3.085) 3.162 1.001 ( 2.366 1.797 4.130) 5.088 1.034 ( -1.040 2.454 0.191) 2.672 1.131 ( 0.123 1.729 1.844) 2.531 1.221 ( 0.690 1.717 -1.058) 2.131 1.222 ( 0.798 1.086 -1.877) 2.311 1.233 ( 0.028 5.055 1.371) 5.237 1.301 ( -0.541 0.818 -2.073) 2.293 1.397 ( -0.552 0.717 -0.921) 1.291 1.439 ( 0.064 -2.493 -2.487) 3.522 1.573 ( 1.027 3.509 2.210) 4.272 1.610 ( 1.207 -0.302 2.957) 3.208 1.641 ( 0.834 -1.776 2.367) 3.075 1.721 ( -0.296 2.429 -0.116) 2.449 1.778 ( 0.206 -0.025 0.971) 0.993 1.807 ( 1.475 0.685 1.329) 2.100 1.870 ( -0.099 2.325 -2.371) 3.322 1.940 ( -0.115 0.762 -2.766) 2.872 2.060 ( -0.347 0.514 -3.546) 3.600 2.061 ( -0.876 -2.546 -1.803) 3.240 2.103 ( -0.871 -0.277 -1.593) 1.837 2.209 ( 0.698 2.681 2.685) 3.858 2.273 ( -0.322 0.964 1.315) 1.662 2.429 ( 0.525 -0.452 0.569) 0.897 2.436 ( -0.990 -0.817 -0.239) 1.305 2.499 ( 0.197 0.161 0.754) 0.796 2.546 ( 0.115 -1.306 -0.964) 1.628 3.804 ( 0.358 0.429 0.931) 1.086 3.920 ( -0.388 -2.923 -1.710) 3.409 6.250 ( -0.103 0.179 0.241) 0.318 6.287 ( 0.040 -0.794 -0.063) 0.798 6.404 ( 0.009 0.944 0.434) 1.039 6.445 ( -0.190 -0.067 -0.359) 0.412 6.954 ( -0.231 0.339 0.771) 0.874 6.973 ( 0.509 -0.249 0.621) 0.841 ======================= Grid point 64 (32/72) ======================= q-point: ( 0.14 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( -2.349 4.933 5.873) 8.022 0.545 ( 6.526 5.396 3.863) 9.307 0.593 ( 3.527 4.104 -0.057) 5.412 0.705 ( -1.106 5.463 4.820) 7.368 0.746 ( 2.467 -2.994 2.806) 4.788 0.831 ( -0.307 5.951 -2.969) 6.657 0.907 ( 0.666 -3.544 3.201) 4.822 0.973 ( 1.128 -0.611 2.754) 3.038 0.993 ( -1.338 1.208 -2.385) 2.989 1.068 ( 1.046 0.614 1.958) 2.303 1.165 ( 0.493 -0.658 -0.730) 1.099 1.230 ( 2.567 1.582 -2.038) 3.639 1.255 ( 2.422 1.020 0.646) 2.706 1.265 ( 2.043 5.139 1.229) 5.665 1.285 ( 0.101 1.403 2.381) 2.766 1.401 ( 1.358 3.011 -0.585) 3.354 1.446 ( 2.227 -1.173 -1.411) 2.885 1.605 ( 0.861 4.301 1.001) 4.499 1.646 ( 0.597 -0.557 2.286) 2.427 1.671 ( 0.165 0.379 0.645) 0.766 1.714 ( -0.328 3.586 1.145) 3.779 1.765 ( -0.303 1.167 -0.707) 1.398 1.840 ( 0.732 3.127 -2.273) 3.935 1.878 ( 0.886 -3.318 2.947) 4.525 1.918 ( -0.080 0.854 -2.799) 2.927 2.020 ( -1.735 -2.921 -2.615) 4.288 2.032 ( -0.188 0.281 -3.005) 3.024 2.085 ( 0.144 -0.122 -1.267) 1.281 2.221 ( -0.829 2.897 2.385) 3.842 2.287 ( 0.557 0.719 0.938) 1.307 2.410 ( -1.136 -0.843 -0.548) 1.517 2.423 ( -1.882 -0.557 1.019) 2.211 2.485 ( -2.031 -0.105 0.654) 2.136 2.524 ( -1.326 -1.333 -0.857) 2.066 3.818 ( 0.290 -0.294 1.313) 1.376 3.891 ( -1.032 -2.370 -2.155) 3.366 6.261 ( 1.024 -0.324 0.313) 1.119 6.298 ( 1.067 -1.242 -0.149) 1.644 6.405 ( -0.221 0.460 0.605) 0.792 6.432 ( -0.717 -0.092 -0.497) 0.877 6.959 ( 0.222 0.500 0.752) 0.929 6.991 ( 0.796 -0.467 0.535) 1.067 ======================= Grid point 65 (33/72) ======================= q-point: ( 0.29 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( -1.204 6.011 5.063) 7.951 0.642 ( -1.173 2.969 3.990) 5.110 0.681 ( 2.615 5.256 4.045) 7.129 0.724 ( 2.843 4.022 1.900) 5.279 0.808 ( -0.125 7.441 -3.463) 8.208 0.848 ( 4.077 -2.720 1.210) 5.049 0.945 ( 2.101 -3.787 0.726) 4.391 0.954 ( -1.224 -0.048 0.416) 1.293 1.001 ( 1.320 -3.055 -0.802) 3.423 1.068 ( -0.565 -1.120 -2.402) 2.710 1.164 ( -0.578 1.449 3.366) 3.710 1.254 ( 0.644 0.777 -1.531) 1.833 1.293 ( 2.588 5.051 -0.390) 5.689 1.336 ( 3.554 0.260 0.521) 3.602 1.340 ( 1.062 0.669 1.331) 1.829 1.434 ( 2.548 4.158 -0.218) 4.882 1.504 ( 3.797 1.315 -1.115) 4.170 1.614 ( 0.033 4.306 -1.065) 4.436 1.651 ( 0.603 -1.490 -2.684) 3.128 1.683 ( 1.164 3.091 2.283) 4.015 1.715 ( -1.084 2.587 -0.122) 2.808 1.767 ( 0.662 -0.600 1.083) 1.404 1.832 ( -0.185 2.373 -1.561) 2.846 1.896 ( 0.297 0.805 -1.541) 1.763 1.915 ( 0.440 -2.653 0.853) 2.821 1.963 ( -1.770 -2.816 -3.119) 4.559 2.023 ( 0.474 -0.198 0.063) 0.517 2.090 ( 0.843 -0.074 -0.554) 1.011 2.214 ( -1.507 2.869 2.546) 4.121 2.294 ( -0.131 1.723 -0.217) 1.742 2.368 ( -3.895 -0.226 0.442) 3.926 2.372 ( -3.146 -1.919 0.419) 3.709 2.441 ( -1.585 -0.588 0.219) 1.704 2.501 ( -0.570 -1.754 -0.151) 1.850 3.831 ( 0.092 -1.127 1.304) 1.726 3.859 ( -0.750 -1.929 -1.834) 2.766 6.288 ( 1.142 -1.005 0.448) 1.586 6.322 ( 1.362 -1.712 -0.316) 2.210 6.403 ( -0.370 -0.118 0.541) 0.666 6.415 ( -0.609 -0.138 -0.243) 0.670 6.969 ( 0.279 0.549 0.454) 0.766 7.008 ( 0.621 -0.610 0.050) 0.873 ======================= Grid point 66 (34/72) ======================= q-point: ( 0.43 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( 0.951 4.827 6.755) 8.357 0.603 ( -4.633 4.494 5.181) 8.277 0.689 ( -1.696 5.397 -0.569) 5.686 0.792 ( 1.099 5.951 -2.478) 6.540 0.825 ( 3.256 2.101 -0.899) 3.979 0.892 ( 0.009 0.911 1.721) 1.947 0.923 ( -1.011 0.268 0.726) 1.273 0.990 ( -0.063 -4.745 -0.533) 4.775 1.022 ( 1.628 -1.231 0.325) 2.067 1.070 ( 2.010 -0.479 -0.980) 2.287 1.189 ( 0.187 0.168 3.905) 3.913 1.250 ( -0.932 -0.176 -0.493) 1.069 1.284 ( -0.816 6.360 -4.300) 7.721 1.332 ( -0.275 0.644 -0.541) 0.884 1.419 ( 2.964 0.339 2.563) 3.933 1.488 ( 2.176 2.694 -2.045) 4.022 1.544 ( 1.424 1.003 -3.881) 4.254 1.599 ( -1.002 2.733 -2.193) 3.645 1.652 ( 0.207 -1.258 -0.944) 1.586 1.676 ( -1.564 0.955 -3.229) 3.713 1.726 ( 1.289 3.548 1.720) 4.148 1.792 ( 0.621 -0.147 0.778) 1.006 1.813 ( -0.400 1.375 -1.774) 2.280 1.883 ( 0.136 0.103 0.475) 0.505 1.914 ( 0.002 -0.656 -3.335) 3.398 1.950 ( 0.889 -1.924 1.561) 2.632 2.051 ( 1.322 -0.726 1.981) 2.489 2.112 ( 1.702 -0.087 -0.353) 1.740 2.195 ( -1.711 2.947 2.362) 4.146 2.268 ( -2.604 -0.426 -0.084) 2.640 2.290 ( -2.388 -0.306 -0.646) 2.493 2.326 ( -1.218 0.580 0.947) 1.648 2.430 ( -0.153 -1.490 0.042) 1.498 2.494 ( -0.223 -1.892 0.249) 1.922 3.830 ( -0.697 -1.344 -0.078) 1.516 3.851 ( 0.708 -2.065 0.030) 2.183 6.306 ( 0.324 -1.221 0.486) 1.354 6.342 ( 0.674 -1.901 -0.438) 2.064 6.398 ( -0.274 -0.298 0.279) 0.492 6.409 ( -0.063 -0.280 0.281) 0.402 6.973 ( -0.100 0.558 0.030) 0.568 7.014 ( 0.080 -0.671 -0.423) 0.797 ======================= Grid point 67 (35/72) ======================= q-point: (-0.43 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( -4.095 3.891 6.522) 8.629 0.575 ( -0.674 5.383 4.300) 6.922 0.646 ( -0.341 6.910 -1.739) 7.133 0.799 ( -4.658 5.908 1.871) 7.753 0.814 ( 1.635 3.097 -0.711) 3.574 0.866 ( -1.617 -1.612 -0.299) 2.303 0.935 ( -0.957 -2.788 -3.539) 4.605 0.965 ( -0.983 1.885 1.927) 2.869 1.043 ( 0.030 -1.229 0.442) 1.306 1.117 ( 1.237 0.230 0.651) 1.417 1.188 ( -1.125 -0.531 0.991) 1.590 1.220 ( -0.185 1.323 -0.867) 1.593 1.250 ( -0.579 3.780 -1.167) 3.998 1.351 ( 0.006 1.531 0.353) 1.571 1.444 ( -2.374 -1.544 -1.612) 3.259 1.468 ( -1.352 1.946 -1.332) 2.718 1.540 ( -0.544 2.210 -4.396) 4.951 1.545 ( -0.186 0.740 -1.776) 1.933 1.601 ( -3.181 0.957 -2.609) 4.224 1.642 ( -0.764 -1.564 -0.774) 1.905 1.742 ( -0.455 2.250 -0.289) 2.314 1.783 ( -0.485 -0.292 -0.401) 0.693 1.818 ( 1.990 2.355 -1.460) 3.411 1.870 ( -2.202 1.332 -2.371) 3.499 1.929 ( 1.821 -2.238 1.126) 3.097 1.991 ( 1.747 -0.598 3.442) 3.906 2.088 ( 1.276 -0.181 1.193) 1.756 2.126 ( -0.555 0.533 -0.228) 0.802 2.188 ( -0.452 2.974 0.781) 3.108 2.266 ( 1.814 -0.144 -0.460) 1.877 2.278 ( 2.799 -2.359 0.248) 3.669 2.323 ( 0.049 1.913 1.059) 2.187 2.427 ( 0.022 -1.831 -0.029) 1.832 2.496 ( 0.230 -1.665 0.262) 1.701 3.813 ( -0.776 -0.797 -0.208) 1.132 3.874 ( 1.392 -2.645 0.358) 3.010 6.305 ( -0.710 -0.928 0.403) 1.236 6.342 ( -0.333 -1.663 -0.355) 1.733 6.396 ( -0.162 -0.000 0.273) 0.318 6.415 ( 0.428 -0.251 0.347) 0.605 6.967 ( -0.466 0.554 -0.072) 0.727 7.006 ( -0.546 -0.627 -0.623) 1.039 ======================= Grid point 68 (36/72) ======================= q-point: (-0.29 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( -3.881 4.602 3.565) 6.996 0.581 ( 0.397 9.514 2.026) 9.735 0.616 ( -4.729 5.458 2.405) 7.611 0.747 ( -2.413 5.674 5.142) 8.029 0.804 ( -4.392 -2.491 -0.411) 5.066 0.838 ( 0.998 1.118 -0.841) 1.719 0.884 ( -2.658 -1.788 0.264) 3.215 0.935 ( -2.068 4.562 0.793) 5.071 1.020 ( -1.772 -2.114 -1.559) 3.169 1.110 ( -0.425 1.868 -0.620) 2.014 1.187 ( 0.119 5.107 0.094) 5.109 1.231 ( -2.204 0.575 0.962) 2.473 1.239 ( -1.409 0.841 0.166) 1.649 1.282 ( -2.039 2.300 -1.625) 3.477 1.365 ( -3.239 -1.444 -0.609) 3.599 1.437 ( -0.045 1.095 -2.650) 2.868 1.507 ( -2.653 0.009 -3.587) 4.462 1.541 ( 0.373 0.432 0.221) 0.612 1.554 ( 0.787 1.667 -0.597) 1.938 1.621 ( -1.003 -2.970 1.215) 3.361 1.714 ( -0.992 -0.535 -1.681) 2.024 1.770 ( -0.769 -0.952 -1.052) 1.614 1.817 ( -0.972 4.416 -0.358) 4.536 1.867 ( 2.027 1.929 -0.328) 2.817 1.951 ( 0.683 -0.801 -0.747) 1.291 2.051 ( 1.869 -1.192 2.094) 3.049 2.109 ( -0.067 0.230 -0.779) 0.815 2.118 ( 0.522 1.054 1.256) 1.721 2.169 ( -0.929 2.102 -1.492) 2.740 2.290 ( -0.250 0.907 1.316) 1.618 2.355 ( 2.403 0.592 0.630) 2.554 2.365 ( 4.449 -0.964 0.095) 4.554 2.444 ( 1.689 -1.702 0.245) 2.411 2.506 ( 0.733 -1.567 -0.073) 1.732 3.799 ( -0.507 0.031 -0.086) 0.515 3.905 ( 1.418 -3.122 0.012) 3.429 6.286 ( -1.376 -0.337 0.359) 1.461 6.325 ( -1.176 -1.250 -0.255) 1.735 6.396 ( 0.020 0.665 0.231) 0.704 6.429 ( 0.752 -0.141 0.228) 0.799 6.957 ( -0.444 0.456 0.320) 0.713 6.987 ( -0.863 -0.443 -0.480) 1.082 ======================= Grid point 69 (37/72) ======================= q-point: (-0.14 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( -5.123 5.554 2.684) 8.018 0.515 ( -4.925 9.320 0.651) 10.562 0.614 ( -2.019 5.484 6.530) 8.763 0.686 ( -1.778 3.989 1.426) 4.594 0.760 ( -2.809 1.384 5.061) 5.952 0.846 ( -0.404 -0.504 1.137) 1.307 0.859 ( 0.828 1.115 -0.073) 1.391 0.938 ( 0.726 5.326 3.681) 6.515 0.955 ( -2.974 -1.937 -2.278) 4.217 1.079 ( -2.875 1.774 -0.852) 3.484 1.152 ( -2.709 3.080 1.885) 4.514 1.199 ( 0.328 3.871 -0.117) 3.887 1.215 ( 0.300 1.337 0.124) 1.376 1.261 ( -1.076 3.157 -2.431) 4.127 1.328 ( -0.870 -1.274 -1.526) 2.170 1.418 ( -0.648 0.037 -1.097) 1.274 1.458 ( -0.470 -1.134 -1.787) 2.167 1.548 ( 0.086 1.620 1.637) 2.305 1.572 ( 1.131 0.396 0.411) 1.267 1.623 ( -0.117 -2.749 1.344) 3.062 1.714 ( 1.359 -1.121 1.405) 2.253 1.746 ( -0.657 -1.964 -0.083) 2.073 1.806 ( -0.193 5.227 -0.431) 5.249 1.885 ( 0.337 2.572 -1.760) 3.135 1.953 ( 0.308 0.169 -1.753) 1.788 2.075 ( 0.157 -1.752 -0.551) 1.844 2.091 ( -0.432 0.143 -2.952) 2.987 2.130 ( -0.785 -0.807 -0.700) 1.325 2.165 ( 1.443 3.524 2.144) 4.370 2.282 ( -1.150 1.345 1.358) 2.231 2.400 ( 1.700 -0.013 0.713) 1.843 2.437 ( 1.833 -0.669 0.252) 1.968 2.476 ( 1.199 -0.741 0.288) 1.438 2.530 ( 1.749 -1.544 -0.700) 2.435 3.795 ( 0.041 0.579 0.350) 0.678 3.925 ( 0.691 -3.241 -0.811) 3.412 6.261 ( -1.142 0.140 0.335) 1.198 6.299 ( -1.064 -0.786 -0.182) 1.335 6.399 ( 0.149 1.039 0.275) 1.085 6.443 ( 0.487 -0.082 -0.048) 0.496 6.955 ( -0.246 0.273 0.844) 0.921 6.970 ( -0.490 -0.193 -0.077) 0.532 ======================= Grid point 70 (38/72) ======================= q-point: ( 0.00 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( 0.522 6.018 3.291) 6.879 0.591 ( 0.009 -1.192 0.842) 1.459 0.628 ( -2.124 3.437 2.006) 4.511 0.672 ( -2.537 0.617 4.284) 5.017 0.798 ( 0.233 -0.153 1.692) 1.715 0.834 ( 0.203 -3.155 1.539) 3.516 0.885 ( 0.380 1.835 0.140) 1.880 0.915 ( 0.179 0.063 -1.582) 1.593 1.052 ( -0.079 2.162 -1.228) 2.488 1.079 ( 0.787 0.059 -1.896) 2.053 1.187 ( 0.364 4.330 0.969) 4.452 1.235 ( 0.858 -0.400 -1.720) 1.963 1.244 ( 0.756 1.671 -1.175) 2.178 1.275 ( -0.974 -0.105 1.086) 1.462 1.359 ( -0.491 2.108 -3.716) 4.301 1.391 ( -0.131 -2.187 -2.294) 3.173 1.438 ( 0.508 4.917 4.307) 6.556 1.542 ( 0.500 -5.020 5.070) 7.153 1.623 ( 2.284 1.978 5.405) 6.192 1.669 ( 1.454 0.513 3.721) 4.028 1.708 ( 1.781 -1.677 1.718) 2.989 1.733 ( 0.367 -0.965 -0.196) 1.051 1.888 ( -0.618 4.141 -1.120) 4.334 1.915 ( -0.072 1.220 -2.010) 2.352 1.964 ( -0.529 1.981 -1.996) 2.861 2.012 ( -1.025 -2.692 -2.652) 3.915 2.064 ( -0.166 0.183 -3.601) 3.609 2.082 ( -0.505 -1.557 -2.617) 3.087 2.256 ( 0.710 2.125 1.223) 2.552 2.281 ( -0.234 -0.364 0.565) 0.712 2.419 ( -0.030 -0.355 -0.027) 0.357 2.422 ( -0.551 -0.602 0.278) 0.862 2.504 ( 0.401 0.542 0.130) 0.686 2.521 ( 0.339 -1.224 -0.598) 1.404 3.823 ( 0.165 1.663 -0.064) 1.672 3.865 ( -0.101 -2.727 -0.992) 2.904 6.258 ( -0.124 0.653 -0.229) 0.703 6.272 ( -0.061 -0.806 -0.390) 0.897 6.422 ( -0.056 0.976 -0.214) 1.001 6.438 ( -0.117 -0.664 -0.498) 0.838 6.961 ( 0.008 0.372 0.690) 0.784 6.968 ( 0.271 -0.326 0.639) 0.767 ======================= Grid point 71 (39/72) ======================= q-point: ( 0.14 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 0.927 4.983 4.801) 6.981 0.643 ( 3.504 3.616 3.328) 6.035 0.659 ( 3.817 -4.053 1.805) 5.853 0.665 ( 1.585 2.156 0.311) 2.694 0.809 ( -0.419 4.142 1.408) 4.395 0.839 ( 0.566 -2.154 2.114) 3.071 0.887 ( -1.177 -0.911 -2.213) 2.667 0.909 ( 0.829 -3.263 0.560) 3.413 1.032 ( -0.538 2.752 -4.616) 5.400 1.076 ( 0.109 -1.387 -3.723) 3.974 1.212 ( -0.081 4.448 4.228) 6.138 1.252 ( 2.475 1.240 -2.611) 3.806 1.259 ( 1.812 -0.706 -0.502) 2.008 1.284 ( 0.591 -1.336 3.092) 3.420 1.360 ( 2.603 3.687 -2.270) 5.052 1.413 ( 3.440 -2.197 -1.642) 4.399 1.483 ( 0.929 5.436 4.452) 7.088 1.580 ( 0.071 -4.426 4.295) 6.168 1.694 ( 0.521 2.869 0.692) 2.997 1.700 ( 1.535 3.328 4.522) 5.821 1.738 ( 0.343 -1.028 0.119) 1.090 1.766 ( 0.725 -3.204 3.284) 4.645 1.863 ( -0.731 3.512 -1.259) 3.802 1.897 ( -0.297 1.454 -1.797) 2.331 1.936 ( -0.960 0.894 -2.260) 2.613 1.967 ( -1.348 -2.501 -3.326) 4.374 2.039 ( 0.329 0.631 -4.015) 4.077 2.064 ( 0.525 -1.762 -2.401) 3.024 2.268 ( -0.371 1.847 1.334) 2.309 2.288 ( 0.528 -0.481 0.703) 1.002 2.399 ( -1.381 -0.117 -0.475) 1.465 2.408 ( -1.617 -0.867 0.510) 1.904 2.487 ( -2.067 0.412 0.076) 2.109 2.501 ( -1.656 -1.028 -0.533) 2.020 3.822 ( -0.226 0.818 0.107) 0.856 3.849 ( -0.705 -1.969 -1.138) 2.381 6.263 ( 0.703 0.451 -0.185) 0.856 6.277 ( 0.759 -1.008 -0.386) 1.320 6.415 ( -0.512 0.598 -0.120) 0.797 6.426 ( -0.674 -0.534 -0.522) 1.006 6.970 ( 0.384 0.599 0.649) 0.963 6.981 ( 0.591 -0.581 0.575) 1.008 ======================= Grid point 72 (40/72) ======================= q-point: ( 0.29 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( -0.930 6.210 3.820) 7.350 0.665 ( -0.816 -1.965 2.634) 3.386 0.757 ( 3.964 3.192 2.623) 5.726 0.798 ( 1.972 1.888 -0.518) 2.779 0.823 ( 4.574 1.997 0.846) 5.062 0.860 ( 0.954 -0.786 0.360) 1.288 0.888 ( 0.765 -2.713 3.710) 4.660 0.916 ( 1.073 -4.676 -1.234) 4.953 0.988 ( -0.059 3.950 -5.196) 6.527 1.048 ( 0.398 -1.840 -4.032) 4.450 1.224 ( -1.246 3.702 4.104) 5.666 1.264 ( -0.386 -0.167 0.669) 0.790 1.318 ( 1.842 -0.603 -0.628) 2.037 1.324 ( 3.805 -1.096 -1.359) 4.186 1.414 ( 2.728 4.974 -1.957) 6.001 1.481 ( 3.426 -1.643 -1.360) 4.036 1.531 ( 1.989 3.845 2.190) 4.852 1.600 ( 0.416 -3.070 1.542) 3.460 1.688 ( -0.776 3.130 -1.659) 3.627 1.732 ( -0.267 -0.789 -1.620) 1.822 1.757 ( 0.413 2.272 3.842) 4.483 1.775 ( -0.022 1.928 1.603) 2.507 1.854 ( 0.294 -1.019 -0.834) 1.349 1.879 ( -0.823 -1.812 -2.039) 2.850 1.899 ( -0.608 1.583 -1.067) 2.003 1.931 ( -0.287 -0.858 -1.738) 1.959 2.034 ( 1.025 1.491 -1.697) 2.481 2.071 ( 1.226 -1.908 -1.363) 2.646 2.263 ( -1.166 2.260 1.636) 3.024 2.298 ( -0.377 -1.262 0.418) 1.382 2.349 ( -3.473 -0.187 -0.360) 3.497 2.359 ( -3.173 -0.775 0.023) 3.267 2.441 ( -1.743 0.898 -0.164) 1.968 2.468 ( -1.036 -1.724 -0.351) 2.041 3.817 ( -0.311 -0.145 0.231) 0.414 3.828 ( -0.636 -1.209 -0.905) 1.639 6.280 ( 0.933 0.196 0.040) 0.954 6.294 ( 1.045 -1.239 -0.260) 1.641 6.403 ( -0.590 0.178 0.067) 0.619 6.409 ( -0.652 -0.420 -0.232) 0.810 6.981 ( 0.362 0.709 0.307) 0.853 6.995 ( 0.487 -0.734 0.162) 0.896 ======================= Grid point 73 (41/72) ======================= q-point: ( 0.43 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( 0.035 5.127 4.036) 6.525 0.661 ( -1.330 -0.380 2.056) 2.478 0.752 ( -2.344 3.460 1.204) 4.349 0.808 ( 0.173 -1.111 -2.547) 2.784 0.875 ( 0.085 -0.325 -0.236) 0.410 0.898 ( -0.203 -3.511 1.031) 3.665 0.939 ( 2.536 2.739 2.037) 4.252 0.973 ( 2.912 5.489 -4.038) 7.410 0.990 ( 2.424 -2.375 3.916) 5.182 1.053 ( 2.479 -2.009 -3.453) 4.702 1.213 ( -1.994 1.817 1.691) 3.184 1.242 ( -2.635 -0.965 1.819) 3.344 1.343 ( 1.444 1.363 -0.819) 2.148 1.369 ( 1.152 -0.039 -1.562) 1.941 1.431 ( 1.719 3.485 -2.308) 4.520 1.501 ( 0.235 -2.618 -4.021) 4.804 1.580 ( 1.607 3.328 0.201) 3.701 1.623 ( 1.142 -0.906 -1.982) 2.460 1.645 ( -2.100 1.514 -3.099) 4.038 1.679 ( -2.891 -1.368 -2.247) 3.909 1.781 ( 0.732 1.972 -0.768) 2.239 1.798 ( -0.203 1.106 1.960) 2.260 1.850 ( -0.325 0.184 -0.790) 0.873 1.855 ( 0.936 -0.700 -1.048) 1.569 1.921 ( 1.781 0.085 1.764) 2.508 1.932 ( 0.571 0.048 0.455) 0.732 2.054 ( 1.460 1.425 0.158) 2.046 2.093 ( 1.736 -1.931 -0.807) 2.719 2.234 ( -2.523 0.851 2.012) 3.338 2.252 ( -3.148 -1.179 0.188) 3.367 2.288 ( -1.385 1.629 -1.317) 2.511 2.327 ( -0.358 -1.543 0.302) 1.613 2.422 ( -0.391 1.078 -0.200) 1.165 2.456 ( -0.149 -2.141 -0.180) 2.154 3.812 ( -0.312 -0.389 -0.141) 0.519 3.819 ( 0.196 -1.146 -0.072) 1.165 6.295 ( 0.453 0.126 0.244) 0.529 6.310 ( 0.592 -1.356 -0.127) 1.485 6.395 ( -0.200 0.076 0.251) 0.330 6.401 ( -0.106 -0.459 0.182) 0.505 6.985 ( -0.045 0.744 -0.111) 0.753 7.000 ( 0.019 -0.790 -0.278) 0.838 ======================= Grid point 74 (42/72) ======================= q-point: (-0.43 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( -2.291 4.208 3.613) 6.001 0.651 ( -0.370 1.184 1.966) 2.325 0.727 ( -0.850 2.345 0.979) 2.680 0.791 ( -0.356 -2.704 -0.166) 2.733 0.858 ( -1.789 1.044 -1.091) 2.341 0.888 ( -1.366 -0.768 0.033) 1.568 0.942 ( -2.062 4.668 1.505) 5.320 1.011 ( 0.037 -0.060 -0.227) 0.238 1.012 ( -0.079 1.293 -1.836) 2.247 1.092 ( 2.334 -3.072 -2.730) 4.727 1.188 ( -0.249 1.109 2.282) 2.550 1.216 ( -0.567 -1.210 3.213) 3.480 1.350 ( -0.009 4.737 -0.954) 4.832 1.379 ( -0.152 1.105 -0.656) 1.294 1.426 ( -2.416 -0.081 -2.324) 3.353 1.465 ( -0.329 -2.808 -3.963) 4.868 1.553 ( -3.583 2.571 -2.832) 5.241 1.592 ( -0.424 1.303 -2.551) 2.896 1.603 ( -0.920 -0.971 -4.343) 4.544 1.623 ( -1.156 -0.921 -1.089) 1.836 1.754 ( -2.241 0.883 -1.816) 3.017 1.781 ( -1.698 -0.999 -0.601) 2.060 1.860 ( 1.577 1.779 0.040) 2.378 1.881 ( 0.856 -0.479 0.483) 1.093 1.943 ( 0.411 2.694 1.489) 3.105 1.973 ( 1.663 -0.956 2.837) 3.424 2.088 ( 1.641 0.606 -0.007) 1.749 2.117 ( 0.472 -1.605 -0.457) 1.734 2.235 ( 0.495 0.847 1.156) 1.516 2.241 ( 2.287 -0.955 0.346) 2.503 2.273 ( 1.731 2.066 -1.258) 2.975 2.324 ( 0.068 -2.210 0.211) 2.221 2.419 ( 0.263 1.423 -0.195) 1.460 2.458 ( 0.413 -2.295 -0.101) 2.334 3.808 ( 0.017 0.363 -0.138) 0.389 3.830 ( 0.803 -1.917 0.082) 2.080 6.299 ( -0.325 0.251 0.278) 0.496 6.314 ( -0.194 -1.274 -0.034) 1.289 6.398 ( 0.290 0.308 0.325) 0.534 6.407 ( 0.495 -0.511 0.298) 0.771 6.979 ( -0.466 0.715 -0.241) 0.887 6.993 ( -0.495 -0.745 -0.439) 0.996 ======================= Grid point 75 (43/72) ======================= q-point: (-0.29 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( -2.706 5.454 2.216) 6.479 0.657 ( -0.999 -1.195 3.912) 4.211 0.726 ( -2.247 0.370 2.186) 3.157 0.768 ( -2.956 6.850 -2.041) 7.734 0.790 ( -1.780 -3.757 2.383) 4.791 0.860 ( -2.053 -2.505 -0.756) 3.326 0.879 ( -2.777 5.317 1.124) 6.103 0.966 ( -2.300 -3.663 0.115) 4.327 1.038 ( 1.942 5.056 -1.954) 5.758 1.106 ( 1.445 -2.136 -2.701) 3.735 1.219 ( 0.137 1.397 2.395) 2.776 1.242 ( -1.004 -0.352 2.574) 2.785 1.309 ( -3.402 2.805 -1.477) 4.650 1.332 ( -2.796 0.776 -2.709) 3.970 1.358 ( 0.117 3.387 0.607) 3.443 1.447 ( 0.346 -4.203 -2.416) 4.861 1.481 ( -2.377 2.844 -3.279) 4.949 1.533 ( -2.325 -1.445 -0.201) 2.745 1.580 ( -0.607 -0.652 -3.208) 3.330 1.588 ( -1.561 -1.079 0.825) 2.070 1.704 ( -1.093 1.757 -1.704) 2.681 1.749 ( -0.747 -1.913 -0.904) 2.244 1.891 ( 0.340 2.027 0.490) 2.113 1.896 ( 1.471 0.899 0.136) 1.729 1.969 ( 1.094 2.852 0.408) 3.082 2.020 ( 1.375 -1.990 1.390) 2.790 2.107 ( 0.017 -0.202 -1.081) 1.100 2.114 ( 0.203 -0.902 -0.331) 0.982 2.229 ( -0.256 3.496 -0.542) 3.547 2.281 ( 0.347 -1.799 0.664) 1.949 2.350 ( 4.373 -0.151 0.220) 4.381 2.360 ( 3.344 -0.759 0.085) 3.430 2.433 ( 1.440 1.162 -0.287) 1.873 2.469 ( 0.927 -2.211 -0.296) 2.416 3.810 ( 0.330 1.312 -0.195) 1.367 3.849 ( 1.021 -2.693 -0.139) 2.884 6.287 ( -0.896 0.498 0.167) 1.039 6.302 ( -0.833 -1.071 -0.082) 1.360 6.409 ( 0.546 0.735 0.133) 0.925 6.422 ( 0.802 -0.592 0.097) 1.002 6.967 ( -0.545 0.559 0.055) 0.783 6.978 ( -0.695 -0.548 -0.226) 0.913 ======================= Grid point 76 (44/72) ======================= q-point: (-0.14 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( -3.558 6.224 2.045) 7.455 0.629 ( -3.685 -3.001 -0.360) 4.766 0.669 ( -2.446 2.997 5.605) 6.810 0.709 ( -4.756 3.458 3.336) 6.761 0.786 ( 0.143 -0.738 1.681) 1.842 0.839 ( -1.487 -3.515 -0.167) 3.820 0.864 ( 1.181 4.090 0.589) 4.298 0.923 ( -0.895 -1.717 -0.928) 2.147 1.058 ( 0.625 4.600 -0.284) 4.651 1.097 ( -1.078 -0.036 -2.527) 2.747 1.197 ( -1.441 1.641 -0.748) 2.308 1.212 ( 0.679 -0.041 -1.854) 1.974 1.263 ( -1.041 2.522 -0.108) 2.730 1.303 ( -1.792 -0.962 -0.224) 2.047 1.381 ( 0.417 6.743 2.550) 7.221 1.419 ( -1.374 0.638 -2.925) 3.294 1.433 ( -0.360 -1.288 -2.574) 2.901 1.511 ( -0.478 -5.012 2.452) 5.600 1.565 ( 0.432 0.085 1.907) 1.957 1.600 ( 1.267 -3.010 4.673) 5.702 1.690 ( 0.355 2.509 -0.974) 2.714 1.735 ( -0.214 -1.368 -0.664) 1.536 1.897 ( 0.171 3.317 -0.385) 3.344 1.918 ( 0.772 0.588 -0.819) 1.270 1.980 ( 0.088 2.751 -1.048) 2.945 2.036 ( 0.004 -2.533 -1.015) 2.728 2.089 ( -0.454 0.073 -2.169) 2.217 2.107 ( -0.448 -1.449 -1.559) 2.174 2.234 ( 0.727 3.479 0.516) 3.591 2.283 ( -0.270 -1.443 0.594) 1.583 2.404 ( 1.208 0.484 0.606) 1.435 2.418 ( 1.337 -1.029 0.125) 1.691 2.473 ( 2.428 0.624 -0.263) 2.521 2.497 ( 2.055 -1.761 -0.668) 2.787 3.817 ( 0.437 1.873 -0.193) 1.933 3.864 ( 0.667 -3.034 -0.581) 3.160 6.269 ( -0.832 0.658 -0.044) 1.062 6.284 ( -0.807 -0.824 -0.267) 1.184 6.419 ( 0.416 1.029 -0.114) 1.116 6.436 ( 0.546 -0.681 -0.236) 0.905 6.960 ( -0.299 0.304 0.524) 0.676 6.966 ( -0.391 -0.262 0.200) 0.511 ======================= Grid point 98 (45/72) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( 9.011 0.000 6.580) 11.158 0.404 ( 2.281 0.000 9.201) 9.479 0.524 ( -6.350 0.000 -1.678) 6.568 0.577 ( -2.188 0.000 -7.531) 7.842 0.779 ( -1.731 0.000 10.552) 10.693 0.883 ( -0.274 0.000 3.764) 3.774 0.959 ( -0.428 0.000 1.504) 1.563 0.983 ( -0.307 0.000 0.059) 0.313 1.037 ( -3.815 0.000 7.233) 8.177 1.119 ( 1.851 0.000 -2.039) 2.754 1.147 ( 1.851 0.000 2.318) 2.967 1.160 ( 4.841 0.000 1.818) 5.171 1.177 ( 2.444 0.000 6.609) 7.047 1.219 ( -0.590 0.000 0.447) 0.740 1.235 ( -1.883 0.000 -3.227) 3.736 1.330 ( -2.194 0.000 -6.553) 6.911 1.447 ( -2.682 0.000 2.559) 3.707 1.482 ( 0.410 0.000 -1.168) 1.238 1.568 ( 2.701 0.000 -5.105) 5.776 1.570 ( -0.872 0.000 -1.185) 1.471 1.676 ( 0.069 0.000 0.075) 0.102 1.714 ( 0.959 0.000 -2.400) 2.585 1.780 ( 0.924 0.000 1.812) 2.034 1.851 ( -0.814 0.000 -1.147) 1.407 1.960 ( 0.574 0.000 0.450) 0.729 2.048 ( -0.713 0.000 0.361) 0.800 2.066 ( -0.086 0.000 0.954) 0.958 2.109 ( -0.550 0.000 -1.183) 1.304 2.211 ( -0.152 0.000 2.199) 2.204 2.255 ( -0.070 0.000 0.158) 0.173 2.440 ( -0.218 0.000 0.427) 0.480 2.469 ( -0.462 0.000 0.565) 0.730 2.521 ( 0.155 0.000 0.982) 0.994 2.552 ( 0.149 0.000 -1.085) 1.096 3.855 ( 0.922 0.000 2.820) 2.967 3.922 ( -1.043 0.000 -3.492) 3.645 6.270 ( -0.012 0.000 0.540) 0.541 6.327 ( 0.117 0.000 0.569) 0.581 6.410 ( 0.268 0.000 1.408) 1.433 6.432 ( -0.389 0.000 -0.636) 0.745 6.964 ( -0.327 0.000 0.573) 0.659 6.990 ( 0.497 0.000 0.368) 0.619 ======================= Grid point 99 (46/72) ======================= q-point: ( 0.14 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.382 ( 0.225 0.000 -4.581) 4.586 0.482 ( -2.030 0.000 -7.136) 7.419 0.515 ( 2.867 0.000 7.567) 8.092 0.628 ( 6.649 0.000 3.264) 7.406 0.823 ( 0.049 0.000 7.418) 7.419 0.941 ( 1.609 0.000 4.780) 5.044 0.959 ( -0.477 0.000 1.505) 1.579 0.975 ( -0.723 0.000 0.615) 0.949 1.010 ( -0.964 0.000 2.499) 2.679 1.122 ( 1.487 0.000 -3.632) 3.925 1.146 ( -2.056 0.000 -4.102) 4.589 1.213 ( 3.034 0.000 -3.983) 5.007 1.215 ( 0.084 0.000 0.658) 0.663 1.227 ( -1.255 0.000 -2.852) 3.116 1.282 ( 1.936 0.000 5.685) 6.006 1.292 ( 5.271 0.000 -0.096) 5.272 1.416 ( -1.887 0.000 3.423) 3.909 1.476 ( -0.198 0.000 -1.397) 1.411 1.578 ( 1.514 0.000 1.227) 1.948 1.595 ( 2.138 0.000 -4.466) 4.951 1.678 ( 0.219 0.000 -0.199) 0.296 1.719 ( 1.661 0.000 -2.903) 3.345 1.791 ( -0.169 0.000 -1.239) 1.250 1.840 ( -0.222 0.000 1.413) 1.430 1.959 ( -0.422 0.000 -0.836) 0.936 2.051 ( 0.386 0.000 1.309) 1.365 2.071 ( -0.235 0.000 0.160) 0.284 2.098 ( -0.043 0.000 0.958) 0.959 2.208 ( -1.595 0.000 0.624) 1.713 2.241 ( -0.855 0.000 0.888) 1.233 2.436 ( -1.212 0.000 -0.113) 1.217 2.459 ( -0.939 0.000 1.736) 1.973 2.506 ( -2.114 0.000 0.026) 2.114 2.544 ( 0.025 0.000 -0.529) 0.530 3.879 ( -0.832 0.000 -3.086) 3.196 3.892 ( 0.589 0.000 3.082) 3.138 6.294 ( 2.009 0.000 0.278) 2.028 6.341 ( 1.038 0.000 -0.093) 1.042 6.416 ( -0.673 0.000 -0.724) 0.989 6.422 ( -0.054 0.000 1.240) 1.241 6.965 ( -0.019 0.000 0.546) 0.546 7.001 ( 0.672 0.000 -0.556) 0.872 ======================= Grid point 100 (47/72) ======================= q-point: ( 0.29 0.00 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.396 ( -1.872 0.000 -6.884) 7.134 0.451 ( 6.010 0.000 -0.744) 6.056 0.618 ( 2.632 0.000 6.050) 6.598 0.692 ( -0.119 0.000 -0.809) 0.818 0.857 ( -2.104 0.000 8.819) 9.067 0.962 ( -1.028 0.000 1.284) 1.645 0.963 ( 0.166 0.000 3.338) 3.342 0.964 ( -0.225 0.000 1.943) 1.956 1.036 ( 2.400 0.000 -2.421) 3.409 1.074 ( -2.153 0.000 -3.850) 4.411 1.131 ( -2.302 0.000 -6.043) 6.467 1.174 ( 3.476 0.000 -3.883) 5.211 1.269 ( 7.379 0.000 -7.024) 10.188 1.272 ( 1.369 0.000 3.230) 3.508 1.356 ( 1.483 0.000 4.424) 4.665 1.366 ( 0.252 0.000 0.347) 0.429 1.415 ( 0.507 0.000 1.810) 1.880 1.482 ( 1.143 0.000 1.815) 2.145 1.597 ( 2.125 0.000 -4.455) 4.936 1.622 ( 1.548 0.000 1.656) 2.267 1.675 ( -0.163 0.000 -0.378) 0.412 1.750 ( 2.162 0.000 -2.894) 3.612 1.762 ( -1.013 0.000 -3.179) 3.336 1.875 ( 2.097 0.000 4.613) 5.067 1.928 ( -1.554 0.000 -3.104) 3.471 2.057 ( -0.988 0.000 0.355) 1.050 2.071 ( 0.144 0.000 1.011) 1.021 2.111 ( 0.189 0.000 1.551) 1.563 2.171 ( -0.816 0.000 -0.241) 0.851 2.248 ( -0.164 0.000 2.770) 2.775 2.375 ( -4.133 0.000 -0.352) 4.148 2.426 ( -3.877 0.000 -0.289) 3.887 2.474 ( -0.455 0.000 1.236) 1.317 2.548 ( 0.273 0.000 -0.044) 0.276 3.856 ( 0.242 0.000 -2.002) 2.017 3.915 ( -0.206 0.000 2.598) 2.607 6.343 ( 2.393 0.000 0.153) 2.398 6.361 ( 1.086 0.000 -0.719) 1.303 6.399 ( -0.571 0.000 -0.517) 0.770 6.424 ( -0.361 0.000 0.834) 0.909 6.967 ( -0.088 0.000 0.217) 0.234 7.009 ( 0.636 0.000 -1.002) 1.187 ======================= Grid point 101 (48/72) ======================= q-point: ( 0.43 0.00 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.319 ( -2.061 0.000 -4.436) 4.891 0.508 ( 0.055 0.000 -4.950) 4.951 0.689 ( 0.415 0.000 5.121) 5.138 0.691 ( 1.587 0.000 3.115) 3.496 0.860 ( -4.201 0.000 11.396) 12.145 0.950 ( -0.686 0.000 1.095) 1.292 0.975 ( -0.857 0.000 3.267) 3.378 1.004 ( 0.792 0.000 -0.643) 1.020 1.024 ( -0.201 0.000 -3.045) 3.052 1.062 ( -1.304 0.000 -3.844) 4.059 1.074 ( 2.974 0.000 -1.047) 3.153 1.178 ( 1.021 0.000 -6.259) 6.341 1.298 ( -2.226 0.000 -0.145) 2.231 1.300 ( 0.428 0.000 -0.369) 0.565 1.410 ( 1.639 0.000 4.129) 4.442 1.414 ( 3.181 0.000 -3.420) 4.671 1.445 ( 5.537 0.000 -1.720) 5.798 1.532 ( 1.391 0.000 2.753) 3.084 1.581 ( -3.726 0.000 -2.625) 4.558 1.654 ( 0.625 0.000 1.209) 1.361 1.682 ( 0.304 0.000 0.111) 0.323 1.728 ( -0.220 0.000 -1.413) 1.430 1.743 ( 0.609 0.000 -3.723) 3.773 1.861 ( -2.225 0.000 -5.080) 5.546 1.975 ( 3.108 0.000 5.675) 6.470 2.040 ( 0.709 0.000 -0.036) 0.710 2.086 ( 0.377 0.000 1.482) 1.529 2.122 ( 0.107 0.000 0.857) 0.863 2.166 ( -1.018 0.000 -0.622) 1.192 2.267 ( 0.311 0.000 2.436) 2.455 2.294 ( -2.893 0.000 0.926) 3.038 2.344 ( -3.033 0.000 -0.936) 3.174 2.478 ( 0.021 0.000 0.696) 0.696 2.546 ( -0.449 0.000 0.114) 0.463 3.856 ( 0.220 0.000 -0.591) 0.631 3.922 ( 0.024 0.000 1.256) 1.257 6.368 ( -0.081 0.000 0.113) 0.139 6.382 ( 1.298 0.000 -0.674) 1.463 6.388 ( -0.296 0.000 -0.153) 0.334 6.421 ( -0.286 0.000 0.481) 0.560 6.964 ( -0.233 0.000 0.063) 0.241 7.012 ( 0.184 0.000 -0.836) 0.856 ======================= Grid point 102 (49/72) ======================= q-point: (-0.43 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.264 ( -1.884 0.000 0.404) 1.927 0.443 ( -2.913 0.000 -1.060) 3.100 0.719 ( 0.159 0.000 0.315) 0.353 0.732 ( -1.463 0.000 3.147) 3.470 0.838 ( -4.839 0.000 13.052) 13.920 0.951 ( -0.068 0.000 1.275) 1.277 0.973 ( -0.658 0.000 2.517) 2.601 0.980 ( -1.983 0.000 0.986) 2.215 1.023 ( 0.317 0.000 -0.653) 0.726 1.033 ( 0.741 0.000 -2.214) 2.335 1.097 ( -1.914 0.000 0.897) 2.114 1.132 ( -1.043 0.000 -6.446) 6.530 1.295 ( -0.159 0.000 -0.958) 0.971 1.297 ( 0.892 0.000 -0.313) 0.946 1.402 ( -3.527 0.000 -1.732) 3.930 1.443 ( -2.493 0.000 -2.468) 3.508 1.463 ( 1.042 0.000 1.298) 1.665 1.545 ( 0.764 0.000 0.651) 1.004 1.546 ( -0.145 0.000 -0.418) 0.443 1.663 ( -0.253 0.000 0.362) 0.442 1.687 ( 0.851 0.000 0.936) 1.265 1.734 ( 0.723 0.000 -3.778) 3.847 1.751 ( 0.853 0.000 2.248) 2.404 1.789 ( -0.706 0.000 -3.744) 3.810 2.009 ( -0.136 0.000 1.817) 1.822 2.073 ( -3.807 0.000 -0.861) 3.903 2.098 ( 0.011 0.000 0.532) 0.532 2.127 ( 0.119 0.000 0.245) 0.272 2.131 ( 2.087 0.000 0.921) 2.281 2.272 ( -0.451 0.000 1.741) 1.798 2.314 ( 2.490 0.000 1.175) 2.753 2.323 ( 1.826 0.000 -0.729) 1.966 2.483 ( 0.164 0.000 0.399) 0.432 2.540 ( -0.174 0.000 0.538) 0.565 3.845 ( -1.287 0.000 0.561) 1.403 3.940 ( 1.397 0.000 -0.395) 1.452 6.356 ( -1.341 0.000 0.773) 1.548 6.384 ( -0.172 0.000 0.239) 0.294 6.385 ( -0.647 0.000 -0.552) 0.850 6.423 ( 0.233 0.000 0.305) 0.384 6.962 ( -0.139 0.000 0.372) 0.397 7.005 ( -0.493 0.000 -0.313) 0.584 ======================= Grid point 103 (50/72) ======================= q-point: (-0.29 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.259 ( -0.667 0.000 5.977) 6.014 0.392 ( -4.268 0.000 3.475) 5.503 0.664 ( -4.667 0.000 1.828) 5.012 0.706 ( -0.716 0.000 -2.361) 2.467 0.817 ( -6.549 0.000 11.632) 13.349 0.956 ( -2.897 0.000 6.050) 6.708 0.960 ( -0.324 0.000 1.866) 1.894 0.982 ( 0.329 0.000 0.331) 0.466 1.032 ( 0.567 0.000 2.927) 2.981 1.049 ( -2.008 0.000 2.959) 3.576 1.053 ( 2.062 0.000 -1.371) 2.476 1.088 ( -0.141 0.000 -2.899) 2.902 1.185 ( -8.080 0.000 -0.981) 8.139 1.289 ( -0.165 0.000 -0.009) 0.165 1.357 ( -2.222 0.000 0.150) 2.227 1.447 ( -0.911 0.000 -4.507) 4.598 1.474 ( 2.805 0.000 -2.521) 3.771 1.501 ( -2.397 0.000 3.553) 4.286 1.545 ( -0.266 0.000 -1.228) 1.256 1.646 ( -1.287 0.000 -0.697) 1.464 1.687 ( -0.863 0.000 0.323) 0.921 1.724 ( -0.486 0.000 -0.865) 0.992 1.746 ( 1.099 0.000 -3.627) 3.790 1.846 ( 2.882 0.000 4.203) 5.096 1.969 ( -3.622 0.000 -3.738) 5.205 2.038 ( 1.711 0.000 1.964) 2.605 2.092 ( -0.520 0.000 -0.628) 0.815 2.130 ( 0.063 0.000 -0.263) 0.270 2.159 ( 0.036 0.000 0.755) 0.756 2.268 ( -0.854 0.000 1.037) 1.343 2.369 ( 2.905 0.000 -0.047) 2.906 2.399 ( 3.923 0.000 1.889) 4.354 2.495 ( 1.000 0.000 -0.349) 1.059 2.542 ( -0.170 0.000 0.462) 0.492 3.825 ( -1.000 0.000 1.174) 1.542 3.961 ( 1.075 0.000 -1.675) 1.990 6.326 ( -2.302 0.000 1.319) 2.653 6.357 ( -1.566 0.000 -0.147) 1.573 6.386 ( 0.055 0.000 0.722) 0.724 6.432 ( 0.459 0.000 0.077) 0.466 6.965 ( 0.150 0.000 0.637) 0.655 6.990 ( -0.963 0.000 0.395) 1.041 ======================= Grid point 104 (51/72) ======================= q-point: (-0.14 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.278 ( -5.933 0.000 4.298) 7.326 0.311 ( 0.979 0.000 8.797) 8.852 0.625 ( -2.677 0.000 3.503) 4.409 0.658 ( -1.554 0.000 -5.484) 5.700 0.771 ( -4.910 0.000 11.781) 12.763 0.920 ( -5.560 0.000 7.003) 8.942 0.959 ( -0.694 0.000 1.727) 1.861 0.986 ( 0.229 0.000 -0.665) 0.703 1.054 ( -2.390 0.000 7.828) 8.185 1.075 ( -0.228 0.000 1.105) 1.128 1.086 ( 1.722 0.000 5.345) 5.616 1.090 ( 2.053 0.000 -3.583) 4.129 1.098 ( 2.534 0.000 1.231) 2.817 1.274 ( -4.869 0.000 1.451) 5.080 1.280 ( -0.713 0.000 -1.370) 1.544 1.396 ( -1.019 0.000 -4.741) 4.850 1.468 ( -0.939 0.000 1.484) 1.757 1.505 ( -1.114 0.000 -4.237) 4.381 1.546 ( 2.741 0.000 -2.059) 3.428 1.608 ( -1.704 0.000 -1.369) 2.186 1.679 ( -0.480 0.000 0.731) 0.875 1.720 ( -0.099 0.000 -3.771) 3.772 1.742 ( 1.082 0.000 2.714) 2.922 1.891 ( -1.865 0.000 -3.277) 3.771 1.922 ( 2.096 0.000 3.016) 3.673 2.064 ( -0.450 0.000 0.286) 0.533 2.074 ( -0.670 0.000 -0.663) 0.942 2.124 ( -0.235 0.000 -0.906) 0.936 2.181 ( 1.475 0.000 2.034) 2.513 2.256 ( -0.638 0.000 0.529) 0.829 2.421 ( 1.780 0.000 0.921) 2.004 2.470 ( 1.223 0.000 1.372) 1.838 2.504 ( 0.328 0.000 -0.278) 0.430 2.546 ( 0.781 0.000 -0.648) 1.015 3.827 ( 0.215 0.000 1.970) 1.982 3.956 ( -0.108 0.000 -2.860) 2.862 6.287 ( -1.985 0.000 0.894) 2.177 6.332 ( -1.020 0.000 0.659) 1.214 6.396 ( 0.296 0.000 1.198) 1.234 6.438 ( 0.136 0.000 -0.300) 0.329 6.971 ( -0.225 0.000 -0.074) 0.237 6.979 ( -0.257 0.000 1.474) 1.496 ======================= Grid point 105 (52/72) ======================= q-point: ( 0.00 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( 6.568 2.787 6.370) 9.565 0.492 ( 1.710 6.018 6.476) 9.004 0.530 ( -4.885 1.338 -1.862) 5.396 0.642 ( -1.986 5.493 -6.227) 8.538 0.770 ( -1.358 0.071 7.311) 7.437 0.849 ( -0.237 -2.846 2.330) 3.686 0.981 ( 0.658 0.218 2.621) 2.712 1.008 ( -0.163 0.815 3.452) 3.550 1.021 ( -3.013 0.403 3.490) 4.628 1.093 ( 1.866 -2.373 -0.705) 3.100 1.138 ( 3.604 -1.124 0.909) 3.883 1.171 ( -0.502 -0.313 -0.168) 0.615 1.188 ( -0.057 2.637 1.932) 3.269 1.226 ( 0.610 0.915 1.553) 1.903 1.264 ( -0.071 2.846 0.995) 3.016 1.344 ( -1.587 1.428 -3.506) 4.105 1.434 ( -0.642 -1.359 0.272) 1.527 1.500 ( 0.824 3.012 -0.540) 3.169 1.591 ( -0.294 3.167 -2.846) 4.268 1.630 ( 0.424 4.148 -1.622) 4.474 1.683 ( 0.439 0.873 -0.451) 1.076 1.725 ( 0.486 1.236 -1.759) 2.204 1.775 ( 0.952 -0.326 1.828) 2.086 1.858 ( -0.747 0.759 -1.484) 1.826 1.950 ( 0.738 -1.309 1.081) 1.851 2.034 ( 0.091 -1.644 0.726) 1.800 2.070 ( -0.505 0.090 -0.529) 0.737 2.080 ( -0.921 -2.354 -1.536) 2.958 2.226 ( -0.127 1.526 2.275) 2.742 2.274 ( -0.024 1.454 0.273) 1.480 2.434 ( -0.288 -0.706 0.072) 0.766 2.465 ( -0.285 -0.429 0.651) 0.830 2.519 ( 0.168 -0.248 0.827) 0.880 2.544 ( 0.083 -0.811 -1.032) 1.315 3.847 ( 0.830 -0.798 2.612) 2.854 3.909 ( -0.928 -1.397 -3.219) 3.629 6.264 ( -0.031 -0.568 0.423) 0.709 6.312 ( 0.087 -1.317 0.357) 1.367 6.413 ( 0.229 0.191 1.233) 1.269 6.434 ( -0.341 0.137 -0.661) 0.757 6.966 ( -0.285 0.135 0.549) 0.633 6.988 ( 0.456 -0.140 0.370) 0.604 ======================= Grid point 106 (53/72) ======================= q-point: ( 0.14 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( 0.127 2.948 -3.795) 4.807 0.559 ( 3.743 3.921 5.383) 7.639 0.567 ( -1.074 7.232 -5.492) 9.144 0.638 ( 5.208 1.133 4.297) 6.847 0.798 ( -0.008 -1.172 5.101) 5.234 0.899 ( 2.540 -2.983 2.851) 4.845 0.955 ( -2.449 -1.681 -0.068) 2.972 1.016 ( -0.274 2.397 2.402) 3.405 1.025 ( -0.854 0.390 3.251) 3.384 1.089 ( 0.070 -2.859 -4.028) 4.940 1.137 ( 0.614 0.260 -3.672) 3.732 1.189 ( 0.731 0.069 -1.141) 1.357 1.221 ( 0.759 0.313 1.999) 2.161 1.273 ( 2.300 1.414 0.571) 2.760 1.293 ( 3.351 0.704 -1.877) 3.905 1.324 ( 0.797 4.140 1.970) 4.653 1.426 ( -0.434 1.456 1.066) 1.856 1.511 ( 0.244 3.085 -1.051) 3.268 1.578 ( 1.095 1.062 -1.606) 2.215 1.633 ( 0.348 2.874 -0.917) 3.037 1.694 ( 0.412 1.739 -0.127) 1.791 1.728 ( 1.522 0.951 -2.487) 3.066 1.787 ( -0.121 -0.164 -1.101) 1.120 1.848 ( -0.036 0.829 1.058) 1.344 1.952 ( -0.384 -0.862 -0.894) 1.300 2.033 ( -1.017 -2.429 -0.617) 2.704 2.063 ( 0.273 -2.249 1.563) 2.753 2.076 ( 0.602 0.018 0.983) 1.153 2.227 ( -1.143 1.717 0.933) 2.264 2.265 ( -0.611 1.968 0.474) 2.115 2.429 ( -0.880 -0.771 0.068) 1.172 2.453 ( -1.377 -0.569 1.262) 1.953 2.501 ( -2.205 -0.466 -0.055) 2.254 2.533 ( -0.203 -1.079 -0.424) 1.176 3.869 ( -0.817 -1.056 -2.834) 3.132 3.879 ( 0.472 -1.219 2.805) 3.095 6.285 ( 1.741 -0.887 0.279) 1.974 6.325 ( 0.956 -1.490 -0.115) 1.774 6.418 ( -0.512 0.050 -0.435) 0.674 6.424 ( -0.175 0.172 0.861) 0.895 6.967 ( 0.008 0.174 0.488) 0.518 6.999 ( 0.630 -0.206 -0.505) 0.833 ======================= Grid point 107 (54/72) ======================= q-point: ( 0.29 0.14 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( 3.975 2.900 -1.342) 5.100 0.508 ( -0.353 8.048 -4.186) 9.079 0.672 ( 3.008 4.876 4.775) 7.457 0.699 ( 0.004 0.852 0.628) 1.058 0.823 ( -0.923 -2.379 5.906) 6.434 0.916 ( -0.494 -2.014 1.460) 2.536 0.956 ( 0.690 -1.997 -0.182) 2.121 1.015 ( -0.217 -0.858 -0.867) 1.239 1.032 ( 0.788 2.469 2.733) 3.766 1.061 ( -0.826 -1.895 -2.242) 3.049 1.143 ( -0.187 2.471 -4.775) 5.380 1.180 ( 2.067 1.003 -3.270) 3.996 1.264 ( 0.529 -0.697 3.531) 3.638 1.300 ( 5.071 2.852 -5.466) 7.983 1.355 ( 0.679 -0.690 0.665) 1.175 1.387 ( 2.702 0.459 2.567) 3.755 1.426 ( 0.479 3.605 -0.123) 3.638 1.513 ( 0.497 2.581 0.764) 2.737 1.591 ( 2.498 -0.577 -4.561) 5.232 1.651 ( 1.080 2.626 1.569) 3.244 1.687 ( -0.786 1.312 0.626) 1.653 1.753 ( 1.017 0.096 -3.350) 3.503 1.763 ( 0.104 0.826 -2.428) 2.566 1.876 ( 1.096 0.136 3.260) 3.442 1.920 ( -1.060 -1.083 -2.857) 3.234 2.015 ( -0.618 -2.636 1.208) 2.965 2.088 ( 0.434 -1.937 1.765) 2.656 2.095 ( 0.633 0.860 1.274) 1.663 2.191 ( -1.526 1.798 -1.073) 2.591 2.273 ( 0.066 2.281 2.465) 3.359 2.372 ( -4.147 -0.356 -0.432) 4.185 2.415 ( -3.845 -1.146 -0.076) 4.013 2.465 ( -0.678 -0.960 0.834) 1.442 2.534 ( 0.206 -1.417 0.007) 1.432 3.846 ( 0.149 -1.006 -1.861) 2.121 3.899 ( -0.254 -1.579 2.364) 2.854 6.326 ( 1.859 -1.481 0.330) 2.400 6.344 ( 1.143 -1.519 -0.681) 2.019 6.404 ( -0.361 0.292 -0.439) 0.639 6.425 ( -0.364 -0.033 0.764) 0.847 6.969 ( -0.061 0.190 0.162) 0.257 7.007 ( 0.591 -0.256 -0.938) 1.138 ======================= Grid point 108 (55/72) ======================= q-point: ( 0.43 0.14 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( -1.621 9.333 -4.367) 10.431 0.541 ( 1.448 3.425 -2.104) 4.273 0.681 ( -1.316 0.900 5.066) 5.311 0.735 ( 1.001 2.566 2.777) 3.911 0.857 ( -0.831 -0.732 7.191) 7.276 0.920 ( -1.501 -1.617 0.574) 2.280 0.948 ( -0.046 -1.495 0.094) 1.499 1.004 ( -0.727 0.078 -0.504) 0.888 1.051 ( 1.096 -0.701 -0.647) 1.453 1.085 ( 1.541 1.717 0.066) 2.308 1.099 ( 0.259 3.537 -2.464) 4.319 1.184 ( 0.600 1.409 -4.059) 4.338 1.257 ( -2.232 -1.307 -0.500) 2.635 1.338 ( 0.130 1.256 0.752) 1.470 1.403 ( 3.889 -0.816 0.534) 4.010 1.422 ( 1.354 0.431 -3.363) 3.651 1.469 ( 3.396 2.478 0.780) 4.276 1.534 ( 0.947 0.648 -0.087) 1.151 1.586 ( -2.826 0.395 -3.018) 4.153 1.678 ( 0.823 1.065 2.358) 2.715 1.693 ( 0.683 0.402 0.171) 0.811 1.723 ( -0.467 1.244 -1.930) 2.343 1.750 ( -0.275 1.279 -2.810) 3.099 1.845 ( -1.609 -1.194 -4.446) 4.877 1.978 ( 3.806 -1.667 4.481) 6.111 2.019 ( -0.072 -0.128 1.703) 1.709 2.098 ( 0.174 -0.817 0.652) 1.060 2.115 ( 0.520 0.755 0.724) 1.168 2.165 ( -1.027 0.205 -1.092) 1.513 2.288 ( -2.942 -0.331 0.409) 2.988 2.292 ( 0.169 1.922 2.487) 3.148 2.334 ( -3.084 -0.931 -0.814) 3.323 2.465 ( -0.019 -1.376 0.503) 1.466 2.533 ( -0.328 -1.360 0.092) 1.402 3.845 ( 0.196 -1.115 -0.578) 1.271 3.905 ( -0.015 -1.761 1.138) 2.097 6.348 ( 0.016 -1.626 0.587) 1.729 6.360 ( 0.847 -1.558 -0.929) 2.002 6.400 ( 0.059 0.400 -0.087) 0.414 6.422 ( -0.261 -0.058 0.413) 0.492 6.966 ( -0.214 0.212 0.022) 0.302 7.009 ( 0.163 -0.290 -0.782) 0.850 ======================= Grid point 109 (56/72) ======================= q-point: (-0.43 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( -1.077 9.888 -0.412) 9.955 0.500 ( -3.365 5.388 -0.106) 6.353 0.722 ( 1.328 0.258 2.662) 2.986 0.764 ( -0.621 2.854 1.929) 3.500 0.828 ( -5.317 -0.123 7.660) 9.325 0.912 ( -0.063 -3.080 1.678) 3.508 0.939 ( -0.420 -2.566 -0.593) 2.667 0.993 ( -1.249 1.351 3.312) 3.789 1.062 ( -0.364 2.266 0.036) 2.296 1.066 ( -1.065 1.918 -1.036) 2.426 1.100 ( -1.049 0.602 -3.690) 3.883 1.169 ( 0.030 4.211 -1.167) 4.369 1.252 ( 2.272 -2.205 -0.701) 3.243 1.330 ( -1.853 1.080 0.273) 2.162 1.396 ( -2.338 -0.489 -2.175) 3.231 1.446 ( -3.494 0.323 -1.174) 3.700 1.487 ( 0.960 1.364 -0.518) 1.747 1.512 ( 0.304 -0.569 1.095) 1.271 1.554 ( -0.360 -0.508 -0.482) 0.787 1.692 ( -0.380 1.082 -0.566) 1.279 1.710 ( 0.654 -0.850 1.338) 1.715 1.724 ( 0.862 3.002 -0.357) 3.144 1.749 ( 1.595 0.966 -0.638) 1.971 1.788 ( -0.932 -0.067 -3.408) 3.534 2.007 ( -1.345 -2.594 0.389) 2.948 2.061 ( -0.051 1.673 1.920) 2.547 2.101 ( -0.170 -1.705 -1.016) 1.992 2.115 ( -0.915 0.644 0.385) 1.183 2.141 ( 1.089 0.470 0.114) 1.192 2.287 ( 0.685 0.527 1.440) 1.679 2.314 ( 1.815 -0.254 0.776) 1.990 2.316 ( 1.668 0.143 -0.086) 1.676 2.468 ( 0.144 -1.531 0.332) 1.573 2.530 ( -0.062 -1.167 0.337) 1.216 3.834 ( -1.134 -0.993 0.456) 1.575 3.921 ( 1.315 -1.934 -0.370) 2.368 6.341 ( -1.172 -1.336 0.800) 1.949 6.361 ( -0.274 -1.479 -0.545) 1.600 6.398 ( -0.401 0.420 0.145) 0.599 6.424 ( 0.263 -0.021 0.231) 0.351 6.963 ( -0.151 0.195 0.334) 0.415 7.002 ( -0.468 -0.256 -0.277) 0.601 ======================= Grid point 110 (57/72) ======================= q-point: (-0.29 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.378 ( -0.646 9.863 3.279) 10.414 0.437 ( -4.128 4.574 2.857) 6.791 0.698 ( -4.342 3.498 0.812) 5.634 0.743 ( -0.046 3.501 -0.908) 3.617 0.795 ( -5.032 -1.528 7.990) 9.565 0.913 ( 0.018 -4.713 1.411) 4.919 0.939 ( -1.549 -0.708 3.801) 4.165 0.983 ( -1.965 -0.364 4.353) 4.789 1.031 ( -1.585 0.602 -0.143) 1.702 1.042 ( 0.156 -0.199 -0.501) 0.561 1.092 ( 1.486 3.840 -0.511) 4.149 1.157 ( -1.026 4.365 -0.582) 4.522 1.209 ( -6.034 2.799 1.012) 6.728 1.294 ( -0.801 -0.146 0.504) 0.958 1.345 ( -1.621 -1.282 -0.897) 2.254 1.440 ( 1.005 -0.864 -2.137) 2.514 1.455 ( -1.700 0.190 -0.468) 1.773 1.503 ( -2.046 -0.457 0.763) 2.231 1.558 ( 1.684 1.048 -0.833) 2.152 1.671 ( -0.997 1.049 -0.071) 1.449 1.711 ( -0.336 0.013 0.093) 0.349 1.716 ( -1.075 3.026 -0.150) 3.214 1.762 ( 0.877 1.510 -3.840) 4.219 1.827 ( 2.796 -1.788 3.634) 4.921 1.960 ( -2.411 -1.309 -2.280) 3.567 2.043 ( 0.031 0.797 -1.429) 1.637 2.106 ( 0.330 -0.909 -0.074) 0.970 2.114 ( -0.109 0.742 -0.029) 0.750 2.157 ( 0.311 -0.221 1.342) 1.395 2.291 ( -0.848 1.999 1.035) 2.405 2.367 ( 3.017 -0.289 0.007) 3.031 2.394 ( 4.060 -0.631 1.611) 4.414 2.482 ( 1.145 -1.469 -0.347) 1.894 2.531 ( -0.062 -1.113 0.225) 1.137 3.817 ( -0.844 -0.712 1.031) 1.511 3.941 ( 1.065 -2.002 -1.549) 2.746 6.314 ( -2.014 -1.024 1.093) 2.509 6.342 ( -1.246 -1.313 -0.272) 1.830 6.393 ( -0.132 0.523 0.590) 0.799 6.433 ( 0.505 0.017 0.002) 0.505 6.966 ( 0.103 0.111 0.620) 0.638 6.989 ( -0.896 -0.143 0.394) 0.989 ======================= Grid point 111 (58/72) ======================= q-point: (-0.14 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.319 ( -4.961 5.325 2.752) 7.781 0.423 ( -0.038 8.665 7.047) 11.169 0.637 ( -3.371 1.637 0.464) 3.776 0.712 ( -1.270 4.476 -4.029) 6.155 0.761 ( -3.245 -0.273 9.001) 9.572 0.895 ( -5.181 -1.884 3.767) 6.677 0.942 ( 1.214 -2.624 1.919) 3.470 0.992 ( -1.251 0.668 5.117) 5.310 1.019 ( 1.819 -3.467 1.758) 4.292 1.047 ( -0.792 1.522 2.549) 3.073 1.116 ( 0.762 2.634 -2.860) 3.963 1.138 ( 1.134 1.949 1.066) 2.494 1.176 ( -0.471 5.882 5.115) 7.809 1.250 ( -3.768 -1.303 1.829) 4.386 1.290 ( -1.653 0.146 -2.153) 2.718 1.407 ( -1.749 0.565 -3.222) 3.710 1.443 ( -0.099 -1.827 -0.803) 1.998 1.496 ( -0.005 1.191 -0.138) 1.199 1.584 ( 2.122 1.995 -1.582) 3.314 1.649 ( -1.059 3.567 -0.927) 3.835 1.694 ( -0.954 1.211 -0.407) 1.594 1.727 ( 1.113 0.365 -0.787) 1.411 1.743 ( 0.008 1.267 0.047) 1.268 1.892 ( -0.267 -0.372 -0.973) 1.075 1.909 ( 0.758 -1.055 1.397) 1.907 2.037 ( -0.049 -1.537 -1.069) 1.873 2.095 ( -1.116 0.775 -1.307) 1.886 2.102 ( -0.342 -1.939 -1.102) 2.257 2.194 ( 1.525 1.329 2.839) 3.486 2.277 ( -0.789 1.773 0.530) 2.012 2.419 ( 1.745 -0.267 0.764) 1.923 2.463 ( 1.127 -0.787 0.924) 1.656 2.497 ( 0.880 -0.658 -0.080) 1.102 2.537 ( 0.908 -0.939 -0.712) 1.488 3.820 ( 0.248 -0.597 1.821) 1.932 3.939 ( -0.017 -1.803 -2.640) 3.197 6.280 ( -1.766 -0.663 0.707) 2.015 6.318 ( -0.929 -1.202 0.372) 1.564 6.400 ( 0.248 0.380 1.014) 1.111 6.440 ( 0.185 0.071 -0.369) 0.419 6.971 ( -0.211 0.042 -0.010) 0.216 6.978 ( -0.254 -0.050 1.384) 1.408 ======================= Grid point 112 (59/72) ======================= q-point: ( 0.00 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( 4.441 5.457 4.155) 8.171 0.561 ( -4.045 2.505 -3.259) 5.767 0.607 ( -0.140 5.236 7.249) 8.943 0.740 ( -0.540 4.048 -4.092) 5.781 0.784 ( -1.732 -1.023 2.648) 3.325 0.820 ( -0.008 2.523 1.201) 2.795 0.928 ( 0.891 -3.899 2.086) 4.510 0.984 ( 0.850 -4.975 0.628) 5.086 1.022 ( -1.155 -0.521 0.149) 1.276 1.066 ( -0.145 -0.940 -0.811) 1.250 1.161 ( 2.029 3.567 2.448) 4.779 1.177 ( -0.703 1.178 -0.745) 1.561 1.225 ( 0.605 1.526 1.225) 2.049 1.254 ( -0.132 1.549 0.501) 1.633 1.296 ( -0.397 0.671 -1.239) 1.463 1.383 ( 0.570 0.019 -0.987) 1.140 1.440 ( -0.160 4.550 4.054) 6.097 1.589 ( 0.733 5.588 -0.061) 5.637 1.640 ( 0.501 1.283 -1.342) 1.923 1.687 ( -0.264 1.590 1.891) 2.485 1.726 ( 1.021 2.734 -1.312) 3.200 1.767 ( -1.192 3.576 -0.457) 3.797 1.783 ( 1.470 1.861 -0.298) 2.390 1.882 ( -0.475 1.846 -1.809) 2.628 1.904 ( 1.046 -3.478 2.740) 4.550 1.998 ( 0.443 -1.998 -1.803) 2.727 2.017 ( -1.524 -3.601 -2.342) 4.558 2.072 ( -0.456 -0.773 -0.984) 1.332 2.262 ( 0.179 1.936 2.157) 2.904 2.294 ( -0.219 0.506 0.293) 0.624 2.415 ( -0.311 -1.108 -0.628) 1.311 2.453 ( -0.055 -0.898 0.624) 1.094 2.513 ( 0.247 -0.352 0.495) 0.655 2.525 ( 0.036 -1.070 -0.823) 1.351 3.831 ( 0.593 -0.725 1.786) 2.017 3.875 ( -0.620 -1.989 -2.400) 3.178 6.254 ( -0.075 -0.346 0.142) 0.382 6.286 ( 0.038 -1.364 -0.033) 1.365 6.416 ( 0.119 0.135 0.714) 0.736 6.434 ( -0.228 -0.240 -0.675) 0.752 6.969 ( -0.170 0.243 0.491) 0.574 6.985 ( 0.342 -0.237 0.377) 0.562 ======================= Grid point 113 (60/72) ======================= q-point: ( 0.14 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 0.380 6.155 -2.741) 6.749 0.623 ( 6.321 2.729 3.475) 7.712 0.671 ( 1.903 2.151 6.113) 6.754 0.710 ( 0.359 7.131 -4.629) 8.509 0.805 ( 0.300 0.646 2.857) 2.945 0.849 ( 2.578 -1.289 2.674) 3.931 0.905 ( -3.160 -3.175 -1.946) 4.884 0.971 ( -0.236 -4.470 -0.146) 4.478 1.032 ( 0.087 -1.826 1.632) 2.450 1.050 ( -0.971 -1.163 -0.523) 1.603 1.164 ( 1.748 1.344 -2.237) 3.140 1.225 ( 2.069 3.581 0.874) 4.227 1.234 ( 0.188 1.765 -0.355) 1.810 1.273 ( 1.512 -1.111 0.731) 2.014 1.315 ( 2.596 1.932 -1.239) 3.465 1.407 ( 1.939 1.406 -1.106) 2.638 1.462 ( 0.325 4.250 2.170) 4.783 1.593 ( 0.063 5.350 -1.462) 5.547 1.610 ( -1.441 1.652 -2.238) 3.133 1.689 ( -0.062 3.057 0.955) 3.203 1.737 ( -0.112 2.104 -1.076) 2.366 1.751 ( 0.328 1.525 -0.811) 1.759 1.803 ( 0.760 2.412 -0.921) 2.692 1.874 ( 0.253 2.085 0.263) 2.117 1.919 ( -0.387 -2.884 -1.053) 3.095 1.969 ( -1.511 -3.898 -0.694) 4.238 2.017 ( 1.186 -2.436 1.425) 3.061 2.074 ( 0.744 -0.766 0.425) 1.150 2.265 ( -0.924 2.048 0.569) 2.318 2.295 ( 0.230 0.965 0.532) 1.126 2.407 ( -0.594 -1.433 0.239) 1.570 2.439 ( -1.915 -0.985 0.429) 2.196 2.490 ( -2.466 -0.695 -0.318) 2.582 2.509 ( -0.799 -1.253 -0.305) 1.517 3.845 ( -0.749 -1.313 -2.089) 2.579 3.852 ( 0.168 -1.543 1.928) 2.475 6.268 ( 1.236 -0.711 0.261) 1.449 6.295 ( 0.854 -1.519 -0.158) 1.749 6.417 ( -0.432 -0.135 -0.045) 0.455 6.424 ( -0.351 -0.206 0.282) 0.495 6.972 ( 0.086 0.321 0.326) 0.466 6.994 ( 0.515 -0.351 -0.360) 0.720 ======================= Grid point 114 (61/72) ======================= q-point: ( 0.29 0.29 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( 2.902 5.102 0.159) 5.872 0.682 ( -1.096 8.407 -2.473) 8.831 0.728 ( 1.442 2.765 1.399) 3.418 0.761 ( 4.219 3.133 3.505) 6.316 0.802 ( -3.487 0.941 2.233) 4.246 0.860 ( 2.385 -3.985 -1.825) 4.990 0.910 ( 1.620 -1.818 0.749) 2.547 0.981 ( 1.195 -3.817 0.598) 4.044 1.016 ( -1.122 -0.818 -0.823) 1.614 1.062 ( 0.711 -0.185 2.973) 3.062 1.205 ( 2.644 1.678 -1.802) 3.613 1.225 ( 0.485 4.282 -3.704) 5.682 1.256 ( -0.374 0.945 3.397) 3.546 1.322 ( 3.801 -1.228 -2.743) 4.846 1.348 ( 0.519 0.269 -0.714) 0.923 1.424 ( 1.351 3.143 -2.518) 4.248 1.489 ( 1.282 1.999 0.085) 2.376 1.569 ( 0.405 2.132 -4.312) 4.827 1.594 ( 0.509 2.505 -0.150) 2.561 1.696 ( -1.747 1.166 -0.431) 2.144 1.709 ( 0.355 1.584 -0.750) 1.789 1.774 ( 2.192 1.753 -0.311) 2.824 1.803 ( -0.246 3.673 -0.592) 3.728 1.866 ( -1.586 -2.665 -4.312) 5.311 1.894 ( 0.359 0.122 1.644) 1.687 1.973 ( 0.539 -1.937 3.429) 3.974 2.050 ( 1.080 -1.854 1.389) 2.556 2.096 ( 0.741 -0.802 1.168) 1.599 2.233 ( -1.556 2.511 -1.642) 3.380 2.312 ( 0.206 1.374 2.227) 2.625 2.361 ( -4.104 -0.894 -0.638) 4.249 2.386 ( -3.598 -1.747 0.252) 4.008 2.442 ( -1.320 -1.304 -0.079) 1.857 2.499 ( -0.141 -2.134 -0.023) 2.138 3.824 ( -0.085 -1.103 -1.380) 1.769 3.862 ( -0.358 -2.183 1.653) 2.761 6.299 ( 1.329 -1.232 0.515) 1.884 6.314 ( 1.120 -1.546 -0.462) 1.965 6.406 ( -0.350 -0.056 -0.180) 0.398 6.420 ( -0.434 -0.472 0.608) 0.884 6.974 ( 0.021 0.357 0.005) 0.357 7.000 ( 0.471 -0.431 -0.760) 0.992 ======================= Grid point 115 (62/72) ======================= q-point: ( 0.43 0.29 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( 1.774 5.398 -2.288) 6.125 0.643 ( -0.852 6.942 1.504) 7.154 0.715 ( -4.224 2.452 2.399) 5.442 0.777 ( 1.162 2.196 1.492) 2.898 0.831 ( 2.279 -1.214 1.114) 2.813 0.904 ( 0.811 -2.411 -1.609) 3.010 0.934 ( -1.419 2.224 0.685) 2.726 0.991 ( -0.737 -3.424 1.713) 3.899 1.024 ( 2.781 0.257 1.133) 3.013 1.099 ( 1.886 0.170 0.008) 1.893 1.194 ( -1.320 4.859 -2.152) 5.476 1.218 ( 0.317 1.394 -1.222) 1.881 1.254 ( -2.169 1.153 0.553) 2.518 1.351 ( 1.192 0.245 0.508) 1.319 1.389 ( 3.666 -0.324 -1.497) 3.973 1.427 ( 0.913 0.054 -3.639) 3.752 1.505 ( 0.179 1.261 -0.247) 1.297 1.559 ( 0.031 0.888 -2.730) 2.871 1.599 ( -0.128 1.113 -3.043) 3.243 1.648 ( -1.688 -1.823 -0.040) 2.485 1.726 ( 1.140 2.778 0.862) 3.124 1.770 ( -1.412 1.712 -1.814) 2.866 1.803 ( -0.227 2.492 -0.400) 2.534 1.840 ( 1.309 2.538 -2.474) 3.778 1.920 ( 1.114 -3.050 1.619) 3.628 2.016 ( 0.983 -1.317 3.770) 4.113 2.079 ( 1.252 -0.708 0.909) 1.701 2.120 ( 0.882 -0.877 0.990) 1.590 2.192 ( -1.231 2.770 -2.359) 3.841 2.272 ( -3.245 -1.218 0.038) 3.466 2.299 ( -2.785 -1.577 0.882) 3.320 2.343 ( -0.116 1.641 0.860) 1.857 2.430 ( -0.209 -2.160 -0.048) 2.171 2.497 ( -0.109 -2.359 -0.012) 2.362 3.821 ( 0.111 -1.238 -0.475) 1.331 3.863 ( -0.083 -2.449 0.794) 2.576 6.319 ( 0.188 -1.340 0.696) 1.522 6.330 ( 0.781 -1.529 -0.683) 1.848 6.402 ( -0.060 -0.082 0.112) 0.151 6.416 ( -0.183 -0.485 0.340) 0.620 6.972 ( -0.158 0.400 -0.093) 0.440 7.002 ( 0.105 -0.489 -0.639) 0.812 ======================= Grid point 116 (63/72) ======================= q-point: (-0.43 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( -1.445 7.062 -0.998) 7.277 0.623 ( -3.258 7.904 1.719) 8.720 0.720 ( 2.284 -0.432 4.328) 4.913 0.805 ( 1.094 0.930 -0.091) 1.439 0.853 ( -2.405 0.562 -1.403) 2.841 0.874 ( -3.910 -0.609 0.711) 4.021 0.907 ( 1.215 1.498 3.461) 3.963 0.990 ( -0.165 -1.878 1.444) 2.374 1.045 ( -2.624 -1.357 0.157) 2.959 1.106 ( -0.753 0.588 -2.458) 2.637 1.174 ( 0.261 5.354 -0.144) 5.362 1.226 ( 1.204 1.408 -0.833) 2.031 1.250 ( 2.126 1.852 1.092) 3.024 1.335 ( -3.096 -0.125 -0.872) 3.219 1.396 ( -1.583 0.736 -2.383) 2.955 1.424 ( -1.815 -1.462 -0.625) 2.413 1.506 ( 1.189 -0.409 -0.255) 1.283 1.531 ( -1.156 0.799 -0.441) 1.472 1.559 ( -1.376 2.368 -0.294) 2.754 1.636 ( -0.134 -3.332 0.259) 3.344 1.746 ( -0.900 -0.052 2.122) 2.306 1.763 ( 0.963 2.036 -0.883) 2.419 1.790 ( 1.187 2.247 -2.857) 3.823 1.836 ( -0.743 6.174 -0.553) 6.243 1.937 ( -0.127 -3.653 -0.204) 3.661 2.051 ( 0.860 -2.479 1.084) 2.839 2.101 ( -0.580 -0.336 -0.452) 0.809 2.132 ( 0.426 0.303 1.388) 1.483 2.157 ( -0.577 2.838 -1.921) 3.476 2.272 ( 2.830 -1.470 0.142) 3.192 2.294 ( 2.246 -1.219 1.042) 2.759 2.348 ( -0.183 1.678 0.805) 1.870 2.428 ( 0.140 -2.436 0.104) 2.442 2.498 ( 0.203 -2.180 -0.088) 2.191 3.814 ( -0.682 -0.983 0.212) 1.215 3.875 ( 1.052 -2.758 -0.306) 2.967 6.316 ( -0.839 -1.098 0.625) 1.517 6.332 ( -0.158 -1.454 -0.596) 1.579 6.401 ( -0.154 0.071 0.202) 0.264 6.419 ( 0.356 -0.417 0.069) 0.553 6.969 ( -0.186 0.374 0.231) 0.477 6.996 ( -0.400 -0.439 -0.181) 0.621 ======================= Grid point 117 (64/72) ======================= q-point: (-0.29 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.509 ( -3.022 5.109 0.448) 5.952 0.596 ( -1.684 10.297 3.486) 11.001 0.769 ( -2.426 0.476 3.896) 4.614 0.780 ( -3.196 3.281 0.537) 4.611 0.819 ( -1.507 -2.035 0.845) 2.670 0.824 ( 1.603 1.113 -0.574) 2.034 0.912 ( -2.180 -2.046 0.455) 3.024 0.992 ( -0.422 1.309 3.806) 4.047 0.998 ( -2.226 -2.584 -0.421) 3.436 1.074 ( 0.085 1.742 -1.098) 2.061 1.184 ( 0.103 4.679 -0.256) 4.687 1.210 ( -2.623 2.100 -1.634) 3.736 1.250 ( -3.275 0.168 1.716) 3.701 1.309 ( 1.609 1.448 0.502) 2.223 1.326 ( -3.505 0.833 0.335) 3.618 1.408 ( 0.512 -0.830 -1.422) 1.725 1.466 ( -3.287 -1.366 0.705) 3.629 1.524 ( 0.840 2.806 -0.163) 2.933 1.583 ( 1.394 2.144 1.442) 2.936 1.640 ( 0.266 -2.538 1.686) 3.058 1.738 ( -1.181 1.065 0.650) 1.718 1.757 ( -0.191 -2.954 2.227) 3.704 1.802 ( -0.620 4.673 -1.682) 5.005 1.830 ( 1.943 3.868 -2.142) 4.829 1.929 ( -0.046 -1.256 -1.180) 1.724 2.054 ( -0.570 -0.859 -3.670) 3.812 2.069 ( -0.571 -1.235 -0.637) 1.502 2.127 ( -0.570 -0.961 -1.578) 1.934 2.176 ( 1.322 2.904 3.206) 4.523 2.322 ( -0.233 0.601 1.247) 1.404 2.363 ( 2.682 0.116 -0.343) 2.707 2.376 ( 4.330 -1.194 0.953) 4.592 2.444 ( 1.546 -2.200 -0.219) 2.698 2.502 ( 0.285 -1.984 -0.242) 2.019 3.804 ( -0.366 -0.437 0.597) 0.825 3.892 ( 0.989 -2.971 -1.195) 3.351 6.296 ( -1.498 -0.775 0.590) 1.787 6.316 ( -0.983 -1.289 -0.526) 1.704 6.401 ( 0.051 0.367 0.271) 0.459 6.429 ( 0.613 -0.417 -0.220) 0.773 6.969 ( -0.029 0.220 0.569) 0.610 6.985 ( -0.714 -0.247 0.399) 0.855 ======================= Grid point 118 (65/72) ======================= q-point: (-0.14 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( -3.298 6.989 1.402) 7.854 0.586 ( -1.954 7.989 5.902) 10.123 0.668 ( -5.202 1.366 -0.638) 5.416 0.773 ( -0.927 1.721 0.793) 2.110 0.803 ( -0.490 3.062 0.968) 3.249 0.852 ( -1.424 -0.604 0.323) 1.580 0.896 ( -0.421 -2.865 0.927) 3.040 0.941 ( -0.168 -4.129 1.869) 4.535 1.022 ( 0.962 1.556 2.058) 2.754 1.076 ( -0.546 0.616 0.206) 0.848 1.158 ( -1.015 0.984 -0.583) 1.529 1.176 ( -0.633 3.113 -0.267) 3.188 1.216 ( -1.120 -0.920 1.550) 2.123 1.273 ( -2.266 3.105 1.704) 4.205 1.321 ( -0.473 2.575 0.324) 2.638 1.393 ( -0.588 -0.302 -2.380) 2.470 1.432 ( -1.288 0.499 2.447) 2.810 1.563 ( 1.810 4.703 1.022) 5.142 1.610 ( 1.510 1.369 0.512) 2.101 1.669 ( 0.334 -1.633 3.630) 3.994 1.726 ( -0.108 1.598 -0.832) 1.805 1.762 ( 0.860 2.688 -1.752) 3.322 1.792 ( -0.596 3.027 0.282) 3.098 1.856 ( 1.352 -1.323 1.748) 2.576 1.911 ( -0.672 0.809 -2.240) 2.475 2.015 ( -0.291 -0.865 -3.673) 3.785 2.053 ( -0.758 -2.820 -1.596) 3.328 2.099 ( -1.070 -0.752 -1.755) 2.189 2.227 ( 1.431 2.031 3.082) 3.959 2.306 ( -1.187 0.927 0.520) 1.593 2.411 ( 1.463 -0.560 0.028) 1.567 2.441 ( 1.218 -1.403 0.212) 1.870 2.482 ( 2.168 -0.832 0.291) 2.340 2.513 ( 1.247 -1.489 -0.668) 2.053 3.810 ( 0.374 -0.267 1.194) 1.279 3.894 ( 0.201 -2.690 -1.998) 3.357 6.268 ( -1.341 -0.429 0.255) 1.431 6.294 ( -0.805 -1.225 -0.154) 1.474 6.407 ( 0.273 0.390 0.490) 0.683 6.437 ( 0.317 -0.368 -0.542) 0.728 6.972 ( -0.189 0.079 0.175) 0.269 6.977 ( -0.238 -0.075 1.138) 1.165 ======================= Grid point 119 (66/72) ======================= q-point: ( 0.00 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 1.734 3.812 2.468) 4.861 0.597 ( -0.827 0.331 -0.944) 1.298 0.695 ( -1.682 4.166 4.226) 6.168 0.743 ( -2.462 -1.018 2.647) 3.756 0.829 ( 0.905 3.210 -0.556) 3.381 0.850 ( -0.427 -0.489 -1.333) 1.483 0.872 ( 0.044 -2.764 -0.268) 2.777 0.890 ( 1.247 -2.887 0.480) 3.182 1.008 ( -0.901 0.217 -1.750) 1.981 1.037 ( -0.309 -1.993 -1.930) 2.791 1.190 ( 0.700 1.340 -0.972) 1.797 1.220 ( 1.034 -1.568 -0.167) 1.886 1.249 ( 1.149 3.811 1.441) 4.233 1.286 ( -0.453 0.581 -1.491) 1.663 1.317 ( -0.006 1.805 1.817) 2.561 1.357 ( -0.191 -1.987 -1.133) 2.296 1.549 ( 0.331 5.512 4.594) 7.183 1.627 ( 0.383 -2.629 1.944) 3.292 1.682 ( 0.507 3.922 0.263) 3.963 1.720 ( 0.621 1.082 1.726) 2.130 1.747 ( 1.128 1.050 3.078) 3.442 1.802 ( 1.343 -2.579 4.412) 5.284 1.852 ( 0.986 3.812 -2.763) 4.810 1.863 ( -1.065 2.026 -1.300) 2.632 1.921 ( -0.418 0.330 -1.902) 1.975 1.944 ( -1.257 -3.541 -3.642) 5.233 1.977 ( -0.286 1.153 -3.503) 3.699 2.036 ( -0.396 -3.089 -1.314) 3.380 2.284 ( 0.409 0.482 1.162) 1.323 2.293 ( -0.256 -0.473 0.323) 0.628 2.408 ( -0.242 0.664 -0.486) 0.858 2.431 ( -0.115 -1.392 0.244) 1.417 2.507 ( 0.329 -0.159 0.104) 0.380 2.510 ( 0.159 -0.471 -0.353) 0.609 3.825 ( 0.237 0.241 0.407) 0.529 3.841 ( -0.199 -1.444 -1.114) 1.834 6.253 ( -0.085 0.284 -0.139) 0.328 6.264 ( -0.029 -0.881 -0.242) 0.914 6.419 ( 0.002 0.281 0.040) 0.284 6.427 ( -0.108 -0.450 -0.485) 0.670 6.974 ( -0.005 0.295 0.432) 0.523 6.980 ( 0.177 -0.289 0.394) 0.519 ======================= Grid point 120 (67/72) ======================= q-point: ( 0.14 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( 2.350 5.768 -2.114) 6.577 0.660 ( 6.234 0.716 1.075) 6.366 0.708 ( 0.228 1.689 4.993) 5.276 0.757 ( -0.567 -3.660 4.886) 6.131 0.824 ( 1.465 3.228 -2.522) 4.351 0.841 ( 0.297 0.740 -1.185) 1.429 0.885 ( 0.883 -3.148 1.241) 3.498 0.898 ( -0.239 0.101 -1.710) 1.730 0.993 ( -0.533 -0.990 1.798) 2.120 1.017 ( -0.893 -2.151 -0.108) 2.332 1.190 ( 1.714 1.702 -2.162) 3.242 1.228 ( 1.874 -2.133 -2.032) 3.492 1.285 ( -0.068 2.480 0.097) 2.482 1.298 ( 1.363 1.959 -0.740) 2.498 1.346 ( 2.032 1.612 0.459) 2.634 1.386 ( 3.419 -2.168 -0.770) 4.121 1.561 ( -0.972 4.662 1.074) 4.881 1.617 ( -1.598 -1.231 -0.718) 2.141 1.683 ( -0.341 3.750 -0.778) 3.845 1.725 ( -0.089 -0.388 -0.064) 0.403 1.774 ( 0.087 2.989 -1.551) 3.368 1.800 ( -1.401 3.831 0.632) 4.127 1.840 ( -0.354 -2.471 -2.392) 3.457 1.869 ( -0.400 -0.358 -1.056) 1.185 1.895 ( 0.109 -1.569 1.312) 2.048 1.921 ( 0.075 0.324 0.578) 0.667 1.986 ( 2.039 0.650 -0.268) 2.157 2.040 ( 0.988 -2.994 0.193) 3.159 2.289 ( -0.224 0.560 -0.036) 0.604 2.299 ( 0.481 -0.441 0.507) 0.826 2.394 ( -1.208 0.485 0.200) 1.317 2.416 ( -1.781 -1.404 0.215) 2.278 2.482 ( -2.357 0.017 -0.527) 2.415 2.490 ( -1.618 -0.782 -0.423) 1.846 3.826 ( -0.559 -0.508 -0.889) 1.167 3.829 ( -0.221 -0.768 0.581) 0.988 6.262 ( 0.874 0.094 0.139) 0.890 6.272 ( 0.784 -0.909 -0.063) 1.202 6.415 ( -0.468 0.025 0.023) 0.469 6.419 ( -0.452 -0.313 0.040) 0.551 6.979 ( 0.208 0.407 0.099) 0.468 6.986 ( 0.362 -0.417 -0.145) 0.571 ======================= Grid point 121 (68/72) ======================= q-point: ( 0.29 0.43 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 0.930 6.188 -0.240) 6.262 0.735 ( -2.367 -2.975 2.818) 4.732 0.761 ( 1.494 0.375 1.019) 1.847 0.787 ( 4.456 -1.554 0.307) 4.729 0.839 ( 0.356 3.404 -0.399) 3.446 0.859 ( 1.054 4.774 -2.812) 5.640 0.891 ( 1.925 -2.170 -0.514) 2.946 0.922 ( 2.259 -1.137 1.330) 2.857 1.000 ( -0.152 -0.515 1.270) 1.379 1.029 ( 0.906 -2.692 5.253) 5.972 1.231 ( 2.435 1.853 -2.147) 3.738 1.277 ( 2.634 -2.732 -1.885) 4.237 1.284 ( 1.052 2.116 0.347) 2.388 1.298 ( 0.484 1.233 -1.964) 2.369 1.377 ( 0.645 2.704 -0.870) 2.913 1.430 ( 1.574 -2.201 -2.812) 3.903 1.537 ( -0.289 2.921 -3.103) 4.271 1.575 ( -1.092 -0.936 -2.764) 3.116 1.668 ( -0.746 3.908 -0.095) 3.980 1.715 ( -2.217 0.651 -2.294) 3.256 1.730 ( 0.701 0.641 -2.470) 2.647 1.791 ( -0.632 -4.106 -5.485) 6.880 1.821 ( 1.017 3.353 2.181) 4.127 1.863 ( -0.147 0.368 1.289) 1.349 1.921 ( 0.434 1.904 1.884) 2.713 1.944 ( 0.900 -0.687 3.778) 3.944 2.029 ( 1.797 0.183 0.688) 1.933 2.065 ( 0.932 -2.482 0.669) 2.734 2.278 ( -0.521 2.138 -1.153) 2.485 2.310 ( -0.263 -1.331 1.019) 1.697 2.343 ( -4.329 -0.373 -0.018) 4.345 2.357 ( -3.490 -1.463 -0.090) 3.786 2.434 ( -1.439 0.791 -0.398) 1.690 2.461 ( -0.801 -1.835 -0.230) 2.015 3.812 ( -0.324 -0.029 -0.514) 0.608 3.826 ( -0.418 -1.453 0.595) 1.625 6.285 ( 1.057 -0.216 0.396) 1.149 6.291 ( 1.028 -0.824 -0.027) 1.318 6.405 ( -0.442 0.076 0.135) 0.468 6.411 ( -0.474 -0.468 0.386) 0.769 6.982 ( 0.150 0.468 -0.231) 0.543 6.991 ( 0.311 -0.499 -0.505) 0.775 ======================= Grid point 122 (69/72) ======================= q-point: ( 0.43 0.43 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( 1.527 3.372 0.067) 3.703 0.700 ( -2.624 -0.782 1.732) 3.240 0.768 ( -0.902 2.613 0.903) 2.908 0.798 ( -0.748 -0.583 1.183) 1.516 0.862 ( 0.827 1.973 -0.525) 2.203 0.891 ( 0.857 3.089 -1.128) 3.398 0.907 ( 2.131 -2.433 -0.934) 3.367 0.989 ( 1.877 -3.626 -2.036) 4.562 1.015 ( 1.001 3.683 3.369) 5.091 1.083 ( 0.750 -2.646 3.233) 4.245 1.216 ( -1.626 1.664 -0.334) 2.351 1.255 ( -1.668 -1.505 -0.547) 2.312 1.305 ( 0.755 4.194 -2.592) 4.988 1.352 ( 3.279 -0.438 -0.094) 3.309 1.397 ( 1.883 1.224 -2.002) 3.009 1.423 ( 0.198 -0.705 -1.557) 1.720 1.520 ( 0.074 0.406 -2.842) 2.871 1.538 ( -0.251 -1.917 -4.015) 4.456 1.633 ( -2.732 2.226 0.026) 3.524 1.649 ( -2.044 0.856 -2.831) 3.595 1.746 ( 0.972 -0.222 -1.079) 1.469 1.771 ( 0.995 -2.226 -2.452) 3.458 1.844 ( 0.184 3.222 0.506) 3.266 1.874 ( 0.481 -0.018 1.294) 1.380 1.949 ( 1.248 4.308 1.465) 4.718 1.986 ( 0.739 -1.100 2.844) 3.137 2.061 ( 0.943 -0.834 0.413) 1.325 2.087 ( 1.271 -2.549 0.374) 2.873 2.246 ( -2.117 1.151 -1.203) 2.693 2.254 ( -3.068 -0.184 -0.742) 3.162 2.277 ( -1.684 0.942 1.132) 2.237 2.333 ( 0.012 -2.919 0.233) 2.928 2.417 ( -0.330 1.224 -0.138) 1.276 2.452 ( -0.113 -2.262 -0.100) 2.267 3.807 ( -0.013 -0.037 -0.173) 0.177 3.823 ( -0.096 -1.635 0.303) 1.666 6.303 ( 0.376 -0.318 0.419) 0.647 6.307 ( 0.603 -0.780 -0.145) 0.997 6.401 ( -0.093 0.071 0.270) 0.294 6.407 ( -0.108 -0.465 0.304) 0.566 6.981 ( -0.075 0.530 -0.258) 0.594 6.991 ( 0.020 -0.567 -0.451) 0.725 ======================= Grid point 123 (70/72) ======================= q-point: (-0.43 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( -2.381 3.495 0.680) 4.283 0.698 ( 0.696 -2.113 1.575) 2.726 0.762 ( -0.330 5.041 1.923) 5.405 0.804 ( 0.737 -0.477 0.439) 0.982 0.851 ( -2.590 0.860 1.162) 2.966 0.881 ( -0.628 0.477 -0.434) 0.900 0.936 ( 0.737 -0.056 -2.877) 2.970 0.986 ( -0.446 -2.352 -1.172) 2.666 1.016 ( -2.280 3.181 2.489) 4.638 1.091 ( -1.041 -2.770 1.482) 3.310 1.220 ( 1.804 1.438 0.344) 2.333 1.252 ( 1.332 -1.492 0.325) 2.026 1.298 ( 0.214 4.594 -2.661) 5.313 1.361 ( -2.900 1.062 -1.918) 3.636 1.376 ( -0.644 -0.252 -0.938) 1.166 1.427 ( -1.143 -1.008 -0.506) 1.606 1.491 ( -1.130 0.459 -0.305) 1.257 1.524 ( 0.321 -2.090 -2.343) 3.156 1.592 ( -1.194 2.078 1.430) 2.791 1.621 ( 0.312 0.177 0.729) 0.813 1.730 ( -2.037 -0.109 -0.039) 2.041 1.760 ( -1.207 -2.146 -0.823) 2.596 1.859 ( 1.375 3.446 -0.436) 3.736 1.889 ( 0.390 -0.487 -0.146) 0.641 1.963 ( -0.357 5.230 0.310) 5.251 2.012 ( 0.779 -1.329 0.412) 1.594 2.076 ( 0.741 -1.270 -0.944) 1.747 2.104 ( -0.069 -2.909 -0.820) 3.023 2.226 ( 0.568 2.966 -0.121) 3.022 2.250 ( 2.945 -0.680 -0.120) 3.025 2.279 ( 1.683 0.598 0.875) 1.989 2.332 ( -0.247 -3.350 0.380) 3.381 2.417 ( 0.301 1.456 -0.034) 1.487 2.454 ( 0.359 -2.304 -0.242) 2.344 3.806 ( -0.039 0.317 -0.033) 0.321 3.828 ( 0.588 -2.008 -0.202) 2.102 6.304 ( -0.460 -0.155 0.213) 0.530 6.310 ( -0.196 -0.823 -0.286) 0.893 6.403 ( 0.152 0.210 0.098) 0.277 6.410 ( 0.349 -0.485 -0.000) 0.598 6.977 ( -0.241 0.494 0.094) 0.558 6.987 ( -0.316 -0.520 -0.051) 0.611 ======================= Grid point 124 (71/72) ======================= q-point: (-0.29 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( -2.249 5.320 1.380) 5.939 0.706 ( -1.607 -4.917 1.751) 5.461 0.769 ( -2.006 6.842 2.067) 7.424 0.794 ( -1.415 1.863 2.678) 3.556 0.828 ( 0.791 -1.266 -0.305) 1.523 0.864 ( -0.302 -0.678 -0.486) 0.887 0.885 ( -4.266 1.349 -0.078) 4.474 0.942 ( -1.876 -3.145 -1.953) 4.151 1.029 ( 0.970 2.696 0.484) 2.906 1.078 ( -0.340 -1.706 -0.276) 1.761 1.221 ( -2.865 0.990 -1.495) 3.379 1.241 ( -2.947 -0.547 0.698) 3.078 1.274 ( -1.109 2.985 -1.595) 3.562 1.315 ( 0.272 -0.526 -0.829) 1.019 1.366 ( 0.561 2.313 -0.447) 2.422 1.404 ( -0.636 -1.197 -0.518) 1.451 1.465 ( -1.367 2.556 2.536) 3.851 1.527 ( 1.023 -2.714 1.209) 3.142 1.606 ( 0.311 1.546 4.542) 4.808 1.652 ( 0.953 0.246 3.330) 3.473 1.692 ( -1.479 -0.581 1.523) 2.201 1.735 ( -0.688 -1.831 -0.309) 1.981 1.873 ( 0.494 2.713 -2.311) 3.598 1.891 ( 0.504 0.670 -0.869) 1.207 1.957 ( 0.102 4.325 -1.370) 4.538 2.015 ( -0.069 -2.129 -1.973) 2.904 2.062 ( -0.835 -0.032 -2.698) 2.824 2.091 ( -0.238 -2.605 -1.642) 3.088 2.241 ( 0.400 3.645 1.786) 4.079 2.302 ( 0.163 -2.489 1.218) 2.776 2.355 ( 4.457 -0.770 0.132) 4.525 2.357 ( 3.543 -0.881 -0.598) 3.699 2.430 ( 1.191 1.045 0.021) 1.585 2.462 ( 0.718 -2.069 -0.303) 2.210 3.808 ( 0.256 0.915 -0.027) 0.950 3.840 ( 0.743 -2.435 -0.664) 2.631 6.289 ( -1.054 0.023 -0.002) 1.054 6.296 ( -0.873 -0.770 -0.456) 1.250 6.409 ( 0.378 0.465 -0.139) 0.615 6.419 ( 0.601 -0.620 -0.343) 0.929 6.974 ( -0.229 0.291 0.495) 0.619 6.980 ( -0.472 -0.299 0.431) 0.706 ======================= Grid point 125 (72/72) ======================= q-point: (-0.14 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( -2.774 5.849 1.999) 6.775 0.648 ( -4.142 -2.294 1.947) 5.119 0.736 ( -3.876 5.581 2.109) 7.114 0.779 ( -0.944 1.891 1.818) 2.788 0.826 ( 0.053 -4.134 -0.008) 4.134 0.855 ( -0.476 -0.177 -0.990) 1.113 0.865 ( -1.322 -1.555 1.501) 2.534 0.880 ( 0.268 0.879 -1.664) 1.900 1.038 ( 0.002 0.656 -2.261) 2.354 1.062 ( -0.959 -1.642 -1.643) 2.513 1.175 ( -0.201 1.016 -0.588) 1.190 1.194 ( -0.438 -0.897 0.891) 1.338 1.254 ( -0.983 3.956 0.391) 4.095 1.306 ( -0.553 -1.074 -0.244) 1.232 1.346 ( -2.104 2.048 -1.102) 3.137 1.382 ( -1.292 -1.467 -0.634) 2.055 1.497 ( 1.232 5.185 5.305) 7.520 1.581 ( 2.194 -3.045 3.281) 4.985 1.656 ( 1.342 2.065 4.678) 5.287 1.677 ( 0.416 4.084 1.625) 4.415 1.722 ( 1.264 -3.638 3.728) 5.360 1.732 ( 0.705 -2.095 2.546) 3.372 1.860 ( 0.359 3.665 -3.233) 4.901 1.888 ( -0.147 1.295 -1.781) 2.207 1.943 ( -0.360 2.620 -2.148) 3.407 1.987 ( -0.688 -2.344 -3.748) 4.474 2.021 ( -1.262 0.447 -3.391) 3.645 2.065 ( -1.036 -2.819 -2.062) 3.643 2.264 ( 0.569 1.890 1.907) 2.745 2.299 ( -0.622 -1.586 0.660) 1.827 2.406 ( 1.127 0.237 -0.590) 1.294 2.418 ( 1.586 -0.951 -0.024) 1.850 2.473 ( 2.633 0.090 0.261) 2.648 2.486 ( 1.849 -1.209 -0.188) 2.217 3.816 ( 0.477 0.945 0.141) 1.068 3.846 ( 0.412 -2.251 -1.015) 2.504 6.266 ( -0.973 0.201 -0.209) 1.015 6.275 ( -0.789 -0.769 -0.406) 1.175 6.416 ( 0.372 0.525 -0.148) 0.660 6.427 ( 0.408 -0.640 -0.543) 0.933 6.974 ( -0.186 0.093 0.458) 0.503 6.976 ( -0.209 -0.087 0.801) 0.832 =================== 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 3/10290 10.0 1.965 4.729 3.936 0.000 0.268 0.000 3/10290 20.0 0.749 1.567 1.405 0.000 0.071 0.000 3/10290 30.0 0.456 0.917 0.838 0.000 0.044 0.000 3/10290 40.0 0.331 0.656 0.603 0.000 0.033 0.000 3/10290 50.0 0.262 0.514 0.475 0.000 0.027 0.000 3/10290 60.0 0.218 0.425 0.393 0.000 0.023 0.000 3/10290 70.0 0.188 0.364 0.336 0.000 0.020 0.000 3/10290 80.0 0.165 0.318 0.293 0.000 0.018 0.000 3/10290 90.0 0.147 0.283 0.261 0.000 0.016 0.000 3/10290 100.0 0.133 0.255 0.235 0.000 0.015 0.000 3/10290 110.0 0.121 0.232 0.213 0.000 0.013 0.000 3/10290 120.0 0.111 0.213 0.196 0.000 0.012 0.000 3/10290 130.0 0.103 0.196 0.181 0.000 0.011 0.000 3/10290 140.0 0.096 0.183 0.168 0.000 0.011 0.000 3/10290 150.0 0.090 0.171 0.157 0.000 0.010 0.000 3/10290 160.0 0.084 0.160 0.147 0.000 0.009 0.000 3/10290 170.0 0.079 0.151 0.139 0.000 0.009 0.000 3/10290 180.0 0.075 0.142 0.131 0.000 0.008 0.000 3/10290 190.0 0.071 0.135 0.124 0.000 0.008 0.000 3/10290 200.0 0.068 0.128 0.118 0.000 0.008 0.000 3/10290 210.0 0.065 0.122 0.112 0.000 0.007 0.000 3/10290 220.0 0.062 0.117 0.107 0.000 0.007 0.000 3/10290 230.0 0.059 0.112 0.103 0.000 0.007 0.000 3/10290 240.0 0.057 0.107 0.098 0.000 0.006 0.000 3/10290 250.0 0.054 0.103 0.094 0.000 0.006 0.000 3/10290 260.0 0.052 0.099 0.091 0.000 0.006 0.000 3/10290 270.0 0.050 0.095 0.087 0.000 0.006 0.000 3/10290 280.0 0.049 0.092 0.084 0.000 0.005 0.000 3/10290 290.0 0.047 0.089 0.081 0.000 0.005 0.000 3/10290 300.0 0.045 0.086 0.079 0.000 0.005 0.000 3/10290 310.0 0.044 0.083 0.076 0.000 0.005 0.000 3/10290 320.0 0.043 0.080 0.074 0.000 0.005 0.000 3/10290 330.0 0.041 0.078 0.072 0.000 0.005 0.000 3/10290 340.0 0.040 0.076 0.069 0.000 0.004 0.000 3/10290 350.0 0.039 0.073 0.067 0.000 0.004 0.000 3/10290 360.0 0.038 0.071 0.066 0.000 0.004 0.000 3/10290 370.0 0.037 0.070 0.064 0.000 0.004 0.000 3/10290 380.0 0.036 0.068 0.062 0.000 0.004 0.000 3/10290 390.0 0.035 0.066 0.061 0.000 0.004 0.000 3/10290 400.0 0.034 0.064 0.059 0.000 0.004 0.000 3/10290 410.0 0.033 0.063 0.058 0.000 0.004 0.000 3/10290 420.0 0.033 0.061 0.056 0.000 0.004 0.000 3/10290 430.0 0.032 0.060 0.055 0.000 0.004 0.000 3/10290 440.0 0.031 0.058 0.054 0.000 0.003 0.000 3/10290 450.0 0.030 0.057 0.053 0.000 0.003 0.000 3/10290 460.0 0.030 0.056 0.051 0.000 0.003 0.000 3/10290 470.0 0.029 0.055 0.050 0.000 0.003 0.000 3/10290 480.0 0.028 0.054 0.049 0.000 0.003 0.000 3/10290 490.0 0.028 0.053 0.048 0.000 0.003 0.000 3/10290 500.0 0.027 0.051 0.047 0.000 0.003 0.000 3/10290 510.0 0.027 0.050 0.046 0.000 0.003 0.000 3/10290 520.0 0.026 0.049 0.045 0.000 0.003 0.000 3/10290 530.0 0.026 0.049 0.045 0.000 0.003 0.000 3/10290 540.0 0.025 0.048 0.044 0.000 0.003 0.000 3/10290 550.0 0.025 0.047 0.043 0.000 0.003 0.000 3/10290 560.0 0.024 0.046 0.042 0.000 0.003 0.000 3/10290 570.0 0.024 0.045 0.041 0.000 0.003 0.000 3/10290 580.0 0.024 0.044 0.041 0.000 0.003 0.000 3/10290 590.0 0.023 0.044 0.040 0.000 0.003 0.000 3/10290 600.0 0.023 0.043 0.039 0.000 0.003 0.000 3/10290 610.0 0.022 0.042 0.039 0.000 0.002 0.000 3/10290 620.0 0.022 0.042 0.038 0.000 0.002 0.000 3/10290 630.0 0.022 0.041 0.038 0.000 0.002 0.000 3/10290 640.0 0.021 0.040 0.037 0.000 0.002 0.000 3/10290 650.0 0.021 0.040 0.036 0.000 0.002 0.000 3/10290 660.0 0.021 0.039 0.036 0.000 0.002 0.000 3/10290 670.0 0.020 0.038 0.035 0.000 0.002 0.000 3/10290 680.0 0.020 0.038 0.035 0.000 0.002 0.000 3/10290 690.0 0.020 0.037 0.034 0.000 0.002 0.000 3/10290 700.0 0.020 0.037 0.034 0.000 0.002 0.000 3/10290 710.0 0.019 0.036 0.033 0.000 0.002 0.000 3/10290 720.0 0.019 0.036 0.033 0.000 0.002 0.000 3/10290 730.0 0.019 0.035 0.032 0.000 0.002 0.000 3/10290 740.0 0.019 0.035 0.032 0.000 0.002 0.000 3/10290 750.0 0.018 0.034 0.032 0.000 0.002 0.000 3/10290 760.0 0.018 0.034 0.031 0.000 0.002 0.000 3/10290 770.0 0.018 0.033 0.031 0.000 0.002 0.000 3/10290 780.0 0.018 0.033 0.030 0.000 0.002 0.000 3/10290 790.0 0.017 0.033 0.030 0.000 0.002 0.000 3/10290 800.0 0.017 0.032 0.030 0.000 0.002 0.000 3/10290 810.0 0.017 0.032 0.029 0.000 0.002 0.000 3/10290 820.0 0.017 0.031 0.029 0.000 0.002 0.000 3/10290 830.0 0.017 0.031 0.028 0.000 0.002 0.000 3/10290 840.0 0.016 0.031 0.028 0.000 0.002 0.000 3/10290 850.0 0.016 0.030 0.028 0.000 0.002 0.000 3/10290 860.0 0.016 0.030 0.027 0.000 0.002 0.000 3/10290 870.0 0.016 0.030 0.027 0.000 0.002 0.000 3/10290 880.0 0.016 0.029 0.027 0.000 0.002 0.000 3/10290 890.0 0.015 0.029 0.027 0.000 0.002 0.000 3/10290 900.0 0.015 0.029 0.026 0.000 0.002 0.000 3/10290 910.0 0.015 0.028 0.026 0.000 0.002 0.000 3/10290 920.0 0.015 0.028 0.026 0.000 0.002 0.000 3/10290 930.0 0.015 0.028 0.025 0.000 0.002 0.000 3/10290 940.0 0.015 0.027 0.025 0.000 0.002 0.000 3/10290 950.0 0.014 0.027 0.025 0.000 0.002 0.000 3/10290 960.0 0.014 0.027 0.025 0.000 0.002 0.000 3/10290 970.0 0.014 0.027 0.024 0.000 0.002 0.000 3/10290 980.0 0.014 0.026 0.024 0.000 0.002 0.000 3/10290 990.0 0.014 0.026 0.024 0.000 0.002 0.000 3/10290 1000.0 0.014 0.026 0.024 0.000 0.002 0.000 3/10290 Thermal conductivity related properties were written into "kappa-m775.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:25:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|