----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:26:34]------------------------- 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: [1 1 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.234174559159959 0.000000000000000 0.000000000000000 b -4.617087279579979 7.997029751212493 0.000000000000000 c 0.000000000000000 0.000000000000000 5.532346710000000 Atomic positions (fractional): *1 O 0.21447094048878 0.19265520324591 0.25000000000000 15.999 2 O 0.19265520324591 0.97818426275713 0.75000000000000 15.999 3 O 0.02181573724287 0.21447094048878 0.75000000000000 15.999 4 O 0.97818426275713 0.78552905951122 0.25000000000000 15.999 5 O 0.80734479675409 0.02181573724287 0.25000000000000 15.999 6 O 0.78552905951122 0.80734479675409 0.75000000000000 15.999 *7 O 0.74201528660687 0.20315260235639 0.46235016780264 15.999 8 O 0.20315260235639 0.46113731574952 0.96235016780264 15.999 *9 O 0.55429950317093 0.52697839421726 0.75000000000000 15.999 10 O 0.52697839421726 0.97267889104633 0.25000000000000 15.999 11 O 0.02732110895367 0.55429950317093 0.25000000000000 15.999 12 O 0.97267889104633 0.44570049682907 0.75000000000000 15.999 13 O 0.47302160578274 0.02732110895367 0.75000000000000 15.999 14 O 0.44570049682907 0.47302160578274 0.25000000000000 15.999 15 O 0.74201528660687 0.20315260235639 0.03764983219736 15.999 16 O 0.20315260235639 0.46113731574952 0.53764983219736 15.999 17 O 0.53886268425048 0.74201528660687 0.53764983219736 15.999 18 O 0.46113731574952 0.25798471339313 0.03764983219736 15.999 19 O 0.79684739764361 0.53886268425048 0.03764983219736 15.999 20 O 0.25798471339313 0.79684739764361 0.53764983219736 15.999 21 O 0.25798471339313 0.79684739764361 0.96235016780264 15.999 22 O 0.79684739764361 0.53886268425048 0.46235016780264 15.999 23 O 0.46113731574952 0.25798471339313 0.46235016780264 15.999 24 O 0.53886268425048 0.74201528660687 0.96235016780264 15.999 *25 Cl 0.39000400705972 0.29513047542996 0.25000000000000 35.453 26 Cl 0.29513047542996 0.90512646837023 0.75000000000000 35.453 27 Cl 0.09487353162977 0.39000400705972 0.75000000000000 35.453 28 Cl 0.90512646837023 0.60999599294027 0.25000000000000 35.453 29 Cl 0.70486952457004 0.09487353162977 0.25000000000000 35.453 30 Cl 0.60999599294027 0.70486952457004 0.75000000000000 35.453 *31 Er 0.33333333333333 0.66666666666667 0.25000000000000 167.259 32 Er 0.66666666666667 0.33333333333333 0.75000000000000 167.259 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.234174559159959 0.000000000000000 0.000000000000000 b -4.617087279579979 7.997029751212493 0.000000000000000 c 0.000000000000000 0.000000000000000 5.532346710000000 Atomic positions (fractional): *1 O 0.21447094048878 0.19265520324591 0.25000000000000 15.999 > 1 2 O 0.19265520324591 0.97818426275713 0.75000000000000 15.999 > 2 3 O 0.02181573724287 0.21447094048878 0.75000000000000 15.999 > 3 4 O 0.97818426275713 0.78552905951122 0.25000000000000 15.999 > 4 5 O 0.80734479675409 0.02181573724287 0.25000000000000 15.999 > 5 6 O 0.78552905951122 0.80734479675409 0.75000000000000 15.999 > 6 *7 O 0.74201528660687 0.20315260235639 0.46235016780264 15.999 > 7 8 O 0.20315260235639 0.46113731574952 0.96235016780264 15.999 > 8 *9 O 0.55429950317093 0.52697839421726 0.75000000000000 15.999 > 9 10 O 0.52697839421726 0.97267889104633 0.25000000000000 15.999 > 10 11 O 0.02732110895367 0.55429950317093 0.25000000000000 15.999 > 11 12 O 0.97267889104633 0.44570049682907 0.75000000000000 15.999 > 12 13 O 0.47302160578274 0.02732110895367 0.75000000000000 15.999 > 13 14 O 0.44570049682907 0.47302160578274 0.25000000000000 15.999 > 14 15 O 0.74201528660687 0.20315260235639 0.03764983219736 15.999 > 15 16 O 0.20315260235639 0.46113731574952 0.53764983219736 15.999 > 16 17 O 0.53886268425048 0.74201528660687 0.53764983219736 15.999 > 17 18 O 0.46113731574952 0.25798471339313 0.03764983219736 15.999 > 18 19 O 0.79684739764361 0.53886268425048 0.03764983219736 15.999 > 19 20 O 0.25798471339313 0.79684739764361 0.53764983219736 15.999 > 20 21 O 0.25798471339313 0.79684739764361 0.96235016780264 15.999 > 21 22 O 0.79684739764361 0.53886268425048 0.46235016780264 15.999 > 22 23 O 0.46113731574952 0.25798471339313 0.46235016780264 15.999 > 23 24 O 0.53886268425048 0.74201528660687 0.96235016780264 15.999 > 24 *25 Cl 0.39000400705972 0.29513047542996 0.25000000000000 35.453 > 25 26 Cl 0.29513047542996 0.90512646837023 0.75000000000000 35.453 > 26 27 Cl 0.09487353162977 0.39000400705972 0.75000000000000 35.453 > 27 28 Cl 0.90512646837023 0.60999599294027 0.25000000000000 35.453 > 28 29 Cl 0.70486952457004 0.09487353162977 0.25000000000000 35.453 > 29 30 Cl 0.60999599294027 0.70486952457004 0.75000000000000 35.453 > 30 *31 Er 0.33333333333333 0.66666666666667 0.25000000000000 167.259 > 31 32 Er 0.66666666666667 0.33333333333333 0.75000000000000 167.259 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.234174559159959 0.000000000000000 0.000000000000000 b -4.617087279579979 7.997029751212493 0.000000000000000 c 0.000000000000000 0.000000000000000 11.064693419999999 Atomic positions (fractional): *1 O 0.21447094048878 0.19265520324591 0.12500000000000 15.999 > 1 2 O 0.21447094048878 0.19265520324591 0.62500000000000 15.999 > 1 3 O 0.19265520324591 0.97818426275713 0.37500000000000 15.999 > 2 4 O 0.19265520324591 0.97818426275713 0.87500000000000 15.999 > 2 5 O 0.02181573724287 0.21447094048878 0.37500000000000 15.999 > 3 6 O 0.02181573724287 0.21447094048878 0.87500000000000 15.999 > 3 7 O 0.97818426275713 0.78552905951122 0.12500000000000 15.999 > 4 8 O 0.97818426275713 0.78552905951122 0.62500000000000 15.999 > 4 9 O 0.80734479675409 0.02181573724287 0.12500000000000 15.999 > 5 10 O 0.80734479675409 0.02181573724287 0.62500000000000 15.999 > 5 11 O 0.78552905951122 0.80734479675409 0.37500000000000 15.999 > 6 12 O 0.78552905951122 0.80734479675409 0.87500000000000 15.999 > 6 *13 O 0.74201528660687 0.20315260235639 0.23117508390132 15.999 > 7 14 O 0.74201528660687 0.20315260235639 0.73117508390132 15.999 > 7 15 O 0.20315260235639 0.46113731574952 0.48117508390132 15.999 > 8 16 O 0.20315260235639 0.46113731574952 0.98117508390132 15.999 > 8 *17 O 0.55429950317093 0.52697839421726 0.37500000000000 15.999 > 9 18 O 0.55429950317093 0.52697839421726 0.87500000000000 15.999 > 9 19 O 0.52697839421726 0.97267889104633 0.12500000000000 15.999 > 10 20 O 0.52697839421726 0.97267889104633 0.62500000000000 15.999 > 10 21 O 0.02732110895367 0.55429950317093 0.12500000000000 15.999 > 11 22 O 0.02732110895367 0.55429950317093 0.62500000000000 15.999 > 11 23 O 0.97267889104633 0.44570049682907 0.37500000000000 15.999 > 12 24 O 0.97267889104633 0.44570049682907 0.87500000000000 15.999 > 12 25 O 0.47302160578274 0.02732110895367 0.37500000000000 15.999 > 13 26 O 0.47302160578274 0.02732110895367 0.87500000000000 15.999 > 13 27 O 0.44570049682907 0.47302160578274 0.12500000000000 15.999 > 14 28 O 0.44570049682907 0.47302160578274 0.62500000000000 15.999 > 14 29 O 0.74201528660687 0.20315260235639 0.01882491609868 15.999 > 15 30 O 0.74201528660687 0.20315260235639 0.51882491609868 15.999 > 15 31 O 0.20315260235639 0.46113731574952 0.26882491609868 15.999 > 16 32 O 0.20315260235639 0.46113731574952 0.76882491609868 15.999 > 16 33 O 0.53886268425048 0.74201528660687 0.26882491609868 15.999 > 17 34 O 0.53886268425048 0.74201528660687 0.76882491609868 15.999 > 17 35 O 0.46113731574952 0.25798471339313 0.01882491609868 15.999 > 18 36 O 0.46113731574952 0.25798471339313 0.51882491609868 15.999 > 18 37 O 0.79684739764361 0.53886268425048 0.01882491609868 15.999 > 19 38 O 0.79684739764361 0.53886268425048 0.51882491609868 15.999 > 19 39 O 0.25798471339313 0.79684739764361 0.26882491609868 15.999 > 20 40 O 0.25798471339313 0.79684739764361 0.76882491609868 15.999 > 20 41 O 0.25798471339313 0.79684739764361 0.48117508390132 15.999 > 21 42 O 0.25798471339313 0.79684739764361 0.98117508390132 15.999 > 21 43 O 0.79684739764361 0.53886268425048 0.23117508390132 15.999 > 22 44 O 0.79684739764361 0.53886268425048 0.73117508390132 15.999 > 22 45 O 0.46113731574952 0.25798471339313 0.23117508390132 15.999 > 23 46 O 0.46113731574952 0.25798471339313 0.73117508390132 15.999 > 23 47 O 0.53886268425048 0.74201528660687 0.48117508390132 15.999 > 24 48 O 0.53886268425048 0.74201528660687 0.98117508390132 15.999 > 24 *49 Cl 0.39000400705972 0.29513047542996 0.12500000000000 35.453 > 25 50 Cl 0.39000400705972 0.29513047542996 0.62500000000000 35.453 > 25 51 Cl 0.29513047542996 0.90512646837023 0.37500000000000 35.453 > 26 52 Cl 0.29513047542996 0.90512646837023 0.87500000000000 35.453 > 26 53 Cl 0.09487353162977 0.39000400705972 0.37500000000000 35.453 > 27 54 Cl 0.09487353162977 0.39000400705972 0.87500000000000 35.453 > 27 55 Cl 0.90512646837023 0.60999599294027 0.12500000000000 35.453 > 28 56 Cl 0.90512646837023 0.60999599294027 0.62500000000000 35.453 > 28 57 Cl 0.70486952457004 0.09487353162977 0.12500000000000 35.453 > 29 58 Cl 0.70486952457004 0.09487353162977 0.62500000000000 35.453 > 29 59 Cl 0.60999599294027 0.70486952457004 0.37500000000000 35.453 > 30 60 Cl 0.60999599294027 0.70486952457004 0.87500000000000 35.453 > 30 *61 Er 0.33333333333333 0.66666666666667 0.12500000000000 167.259 > 31 62 Er 0.33333333333333 0.66666666666667 0.62500000000000 167.259 > 31 63 Er 0.66666666666667 0.33333333333333 0.37500000000000 167.259 > 32 64 Er 0.66666666666667 0.33333333333333 0.87500000000000 167.259 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6718778 0.0000010 0.0000000 -0.0000010 2.6718778 0.0000000 0.0000000 0.0000000 2.8706936 -------------------------- Born effective charges -------------------------- 1 O -1.1044663 -0.2032212 0.0000000 -0.2573423 -0.7574071 -0.0000000 0.0000000 -0.0000000 -0.6330791 2 O -1.0436017 0.2924825 0.0000000 0.2383614 -0.8182717 -0.0000000 0.0000000 -0.0000000 -0.6330791 3 O -0.6447421 -0.0080796 0.0000000 -0.0622007 -1.2171313 -0.0000000 0.0000000 -0.0000000 -0.6330791 4 O -0.6447421 -0.0080796 0.0000000 -0.0622007 -1.2171313 -0.0000000 0.0000000 -0.0000000 -0.6330791 5 O -1.0436017 0.2924825 0.0000000 0.2383614 -0.8182717 -0.0000000 0.0000000 -0.0000000 -0.6330791 6 O -1.1044663 -0.2032212 0.0000000 -0.2573423 -0.7574071 -0.0000000 0.0000000 -0.0000000 -0.6330791 7 O -0.7907938 0.2402053 0.3627920 0.2533749 -1.4733340 -0.9298033 0.4525252 -1.0133320 -2.1916507 8 O -1.0889725 -0.4255285 -0.6238373 -0.4123588 -1.1751554 -0.7790888 -0.6513087 -0.8985644 -2.1916507 9 O -1.2178180 0.9773445 0.0000000 0.5711252 -1.9761245 -0.0000000 0.0000000 -0.0000000 -0.7515431 10 O -1.1160408 -0.5123641 0.0000000 -0.9185834 -2.0779016 -0.0000000 0.0000000 -0.0000000 -0.7515431 11 O -2.4570549 0.1443486 0.0000000 -0.2618707 -0.7368875 -0.0000000 0.0000000 -0.0000000 -0.7515431 12 O -2.4570549 0.1443486 0.0000000 -0.2618707 -0.7368875 -0.0000000 0.0000000 -0.0000000 -0.7515431 13 O -1.1160408 -0.5123641 0.0000000 -0.9185834 -2.0779016 -0.0000000 0.0000000 -0.0000000 -0.7515431 14 O -1.2178180 0.9773445 0.0000000 0.5711252 -1.9761245 -0.0000000 0.0000000 -0.0000000 -0.7515431 15 O -0.7907938 0.2402053 -0.3627920 0.2533749 -1.4733340 0.9298033 -0.4525252 1.0133320 -2.1916507 16 O -1.0889725 -0.4255285 0.6238373 -0.4123588 -1.1751554 0.7790888 0.6513087 0.8985644 -2.1916507 17 O -1.5164255 0.1655687 -0.9866293 0.1787384 -0.7477024 0.1507146 -1.1038339 0.1147677 -2.1916507 18 O -1.5164255 0.1655687 0.9866293 0.1787384 -0.7477024 -0.1507146 1.1038339 -0.1147677 -2.1916507 19 O -1.0889725 -0.4255285 -0.6238373 -0.4123588 -1.1751554 -0.7790888 -0.6513087 -0.8985644 -2.1916507 20 O -0.7907938 0.2402053 0.3627920 0.2533749 -1.4733340 -0.9298033 0.4525252 -1.0133320 -2.1916507 21 O -0.7907938 0.2402053 -0.3627920 0.2533749 -1.4733340 0.9298033 -0.4525252 1.0133320 -2.1916507 22 O -1.0889725 -0.4255285 0.6238373 -0.4123588 -1.1751554 0.7790888 0.6513087 0.8985644 -2.1916507 23 O -1.5164255 0.1655687 -0.9866293 0.1787384 -0.7477024 0.1507146 -1.1038339 0.1147677 -2.1916507 24 O -1.5164255 0.1655687 0.9866293 0.1787384 -0.7477024 -0.1507146 1.1038339 -0.1147677 -2.1916507 25 Cl 3.6458312 -1.0520431 0.0000000 -0.1959672 3.1716111 -0.0000000 0.0000000 -0.0000000 3.9572392 26 Cl 2.7497618 -0.3213787 0.0000000 0.5346972 4.0676805 -0.0000000 0.0000000 -0.0000000 3.9572392 27 Cl 3.8305704 0.0893079 0.0000000 0.9453839 2.9868719 -0.0000000 0.0000000 -0.0000000 3.9572392 28 Cl 3.8305704 0.0893079 0.0000000 0.9453839 2.9868719 -0.0000000 0.0000000 -0.0000000 3.9572392 29 Cl 2.7497618 -0.3213787 0.0000000 0.5346972 4.0676805 -0.0000000 0.0000000 -0.0000000 3.9572392 30 Cl 3.6458312 -1.0520431 0.0000000 -0.1959672 3.1716111 -0.0000000 0.0000000 -0.0000000 3.9572392 31 Er 4.1499439 0.6331123 0.0000000 -0.6331123 4.1499439 -0.0000000 0.0000000 -0.0000000 5.4320533 32 Er 4.1499439 0.6331123 0.0000000 -0.6331123 4.1499439 -0.0000000 0.0000000 -0.0000000 5.4320533 ---------------------------------------------------------------------------- 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: 192/192 Permutation basis: 9312/9312 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 810 Number of blocks in projector: 363 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 112 Use standard eigh solver. Tree of FC basis block matrices: - (810, 784), data: False |-- (112, 107), data: True |-- (274, 270), data: True |-- (424, 407), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 320 - Time: 0.444 Solver_block: 200 / 320 - Time: 0.448 Solver_block: 300 / 320 - Time: 0.447 Solver_block: 320 / 320 - Time: 0.111 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.463 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 192/192 Permutation basis: 9312/9312 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 810 Number of blocks in projector: 363 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 112 Use standard eigh solver. Tree of FC basis block matrices: - (810, 784), data: False |-- (112, 107), data: True |-- (274, 270), data: True |-- (424, 407), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) 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 08:26:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:26:44]------------------------- 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): [1 1 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.234174559159959 0.000000000000000 0.000000000000000 b -4.617087279579979 7.997029751212493 0.000000000000000 c 0.000000000000000 0.000000000000000 5.532346710000000 Atomic positions (fractional): 1 O 0.21447094048878 0.19265520324591 0.25000000000000 15.999 2 O 0.19265520324591 0.97818426275713 0.75000000000000 15.999 3 O 0.02181573724287 0.21447094048878 0.75000000000000 15.999 4 O 0.97818426275713 0.78552905951122 0.25000000000000 15.999 5 O 0.80734479675409 0.02181573724287 0.25000000000000 15.999 6 O 0.78552905951122 0.80734479675409 0.75000000000000 15.999 7 O 0.74201528660687 0.20315260235639 0.46235016780264 15.999 8 O 0.20315260235639 0.46113731574952 0.96235016780264 15.999 9 O 0.55429950317093 0.52697839421726 0.75000000000000 15.999 10 O 0.52697839421726 0.97267889104633 0.25000000000000 15.999 11 O 0.02732110895367 0.55429950317093 0.25000000000000 15.999 12 O 0.97267889104633 0.44570049682907 0.75000000000000 15.999 13 O 0.47302160578274 0.02732110895367 0.75000000000000 15.999 14 O 0.44570049682907 0.47302160578274 0.25000000000000 15.999 15 O 0.74201528660687 0.20315260235639 0.03764983219736 15.999 16 O 0.20315260235639 0.46113731574952 0.53764983219736 15.999 17 O 0.53886268425048 0.74201528660687 0.53764983219736 15.999 18 O 0.46113731574952 0.25798471339313 0.03764983219736 15.999 19 O 0.79684739764361 0.53886268425048 0.03764983219736 15.999 20 O 0.25798471339313 0.79684739764361 0.53764983219736 15.999 21 O 0.25798471339313 0.79684739764361 0.96235016780264 15.999 22 O 0.79684739764361 0.53886268425048 0.46235016780264 15.999 23 O 0.46113731574952 0.25798471339313 0.46235016780264 15.999 24 O 0.53886268425048 0.74201528660687 0.96235016780264 15.999 25 Cl 0.39000400705972 0.29513047542996 0.25000000000000 35.453 26 Cl 0.29513047542996 0.90512646837023 0.75000000000000 35.453 27 Cl 0.09487353162977 0.39000400705972 0.75000000000000 35.453 28 Cl 0.90512646837023 0.60999599294027 0.25000000000000 35.453 29 Cl 0.70486952457004 0.09487353162977 0.25000000000000 35.453 30 Cl 0.60999599294027 0.70486952457004 0.75000000000000 35.453 31 Er 0.33333333333333 0.66666666666667 0.25000000000000 167.259 32 Er 0.66666666666667 0.33333333333333 0.75000000000000 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.234174559159959 0.000000000000000 0.000000000000000 b -4.617087279579979 7.997029751212493 0.000000000000000 c 0.000000000000000 0.000000000000000 11.064693419999999 Atomic positions (fractional): 1 O 0.21447094048878 0.19265520324591 0.12500000000000 15.999 > 1 2 O 0.21447094048878 0.19265520324591 0.62500000000000 15.999 > 1 3 O 0.19265520324591 0.97818426275713 0.37500000000000 15.999 > 3 4 O 0.19265520324591 0.97818426275713 0.87500000000000 15.999 > 3 5 O 0.02181573724287 0.21447094048878 0.37500000000000 15.999 > 5 6 O 0.02181573724287 0.21447094048878 0.87500000000000 15.999 > 5 7 O 0.97818426275713 0.78552905951122 0.12500000000000 15.999 > 7 8 O 0.97818426275713 0.78552905951122 0.62500000000000 15.999 > 7 9 O 0.80734479675409 0.02181573724287 0.12500000000000 15.999 > 9 10 O 0.80734479675409 0.02181573724287 0.62500000000000 15.999 > 9 11 O 0.78552905951122 0.80734479675409 0.37500000000000 15.999 > 11 12 O 0.78552905951122 0.80734479675409 0.87500000000000 15.999 > 11 13 O 0.74201528660687 0.20315260235639 0.23117508390132 15.999 > 13 14 O 0.74201528660687 0.20315260235639 0.73117508390132 15.999 > 13 15 O 0.20315260235639 0.46113731574952 0.48117508390132 15.999 > 15 16 O 0.20315260235639 0.46113731574952 0.98117508390132 15.999 > 15 17 O 0.55429950317093 0.52697839421726 0.37500000000000 15.999 > 17 18 O 0.55429950317093 0.52697839421726 0.87500000000000 15.999 > 17 19 O 0.52697839421726 0.97267889104633 0.12500000000000 15.999 > 19 20 O 0.52697839421726 0.97267889104633 0.62500000000000 15.999 > 19 21 O 0.02732110895367 0.55429950317093 0.12500000000000 15.999 > 21 22 O 0.02732110895367 0.55429950317093 0.62500000000000 15.999 > 21 23 O 0.97267889104633 0.44570049682907 0.37500000000000 15.999 > 23 24 O 0.97267889104633 0.44570049682907 0.87500000000000 15.999 > 23 25 O 0.47302160578274 0.02732110895367 0.37500000000000 15.999 > 25 26 O 0.47302160578274 0.02732110895367 0.87500000000000 15.999 > 25 27 O 0.44570049682907 0.47302160578274 0.12500000000000 15.999 > 27 28 O 0.44570049682907 0.47302160578274 0.62500000000000 15.999 > 27 29 O 0.74201528660687 0.20315260235639 0.01882491609868 15.999 > 29 30 O 0.74201528660687 0.20315260235639 0.51882491609868 15.999 > 29 31 O 0.20315260235639 0.46113731574952 0.26882491609868 15.999 > 31 32 O 0.20315260235639 0.46113731574952 0.76882491609868 15.999 > 31 33 O 0.53886268425048 0.74201528660687 0.26882491609868 15.999 > 33 34 O 0.53886268425048 0.74201528660687 0.76882491609868 15.999 > 33 35 O 0.46113731574952 0.25798471339313 0.01882491609868 15.999 > 35 36 O 0.46113731574952 0.25798471339313 0.51882491609868 15.999 > 35 37 O 0.79684739764361 0.53886268425048 0.01882491609868 15.999 > 37 38 O 0.79684739764361 0.53886268425048 0.51882491609868 15.999 > 37 39 O 0.25798471339313 0.79684739764361 0.26882491609868 15.999 > 39 40 O 0.25798471339313 0.79684739764361 0.76882491609868 15.999 > 39 41 O 0.25798471339313 0.79684739764361 0.48117508390132 15.999 > 41 42 O 0.25798471339313 0.79684739764361 0.98117508390132 15.999 > 41 43 O 0.79684739764361 0.53886268425048 0.23117508390132 15.999 > 43 44 O 0.79684739764361 0.53886268425048 0.73117508390132 15.999 > 43 45 O 0.46113731574952 0.25798471339313 0.23117508390132 15.999 > 45 46 O 0.46113731574952 0.25798471339313 0.73117508390132 15.999 > 45 47 O 0.53886268425048 0.74201528660687 0.48117508390132 15.999 > 47 48 O 0.53886268425048 0.74201528660687 0.98117508390132 15.999 > 47 49 Cl 0.39000400705972 0.29513047542996 0.12500000000000 35.453 > 49 50 Cl 0.39000400705972 0.29513047542996 0.62500000000000 35.453 > 49 51 Cl 0.29513047542996 0.90512646837023 0.37500000000000 35.453 > 51 52 Cl 0.29513047542996 0.90512646837023 0.87500000000000 35.453 > 51 53 Cl 0.09487353162977 0.39000400705972 0.37500000000000 35.453 > 53 54 Cl 0.09487353162977 0.39000400705972 0.87500000000000 35.453 > 53 55 Cl 0.90512646837023 0.60999599294027 0.12500000000000 35.453 > 55 56 Cl 0.90512646837023 0.60999599294027 0.62500000000000 35.453 > 55 57 Cl 0.70486952457004 0.09487353162977 0.12500000000000 35.453 > 57 58 Cl 0.70486952457004 0.09487353162977 0.62500000000000 35.453 > 57 59 Cl 0.60999599294027 0.70486952457004 0.37500000000000 35.453 > 59 60 Cl 0.60999599294027 0.70486952457004 0.87500000000000 35.453 > 59 61 Er 0.33333333333333 0.66666666666667 0.12500000000000 167.259 > 61 62 Er 0.33333333333333 0.66666666666667 0.62500000000000 167.259 > 61 63 Er 0.66666666666667 0.33333333333333 0.37500000000000 167.259 > 63 64 Er 0.66666666666667 0.33333333333333 0.87500000000000 167.259 > 63 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6718778 0.0000010 0.0000000 -0.0000010 2.6718778 0.0000000 0.0000000 0.0000000 2.8706936 -------------------------- Born effective charges -------------------------- 1 O -1.1044663 -0.2032212 0.0000000 -0.2573423 -0.7574071 -0.0000000 0.0000000 -0.0000000 -0.6330791 2 O -1.0436017 0.2924825 0.0000000 0.2383614 -0.8182717 -0.0000000 0.0000000 -0.0000000 -0.6330791 3 O -0.6447421 -0.0080796 0.0000000 -0.0622007 -1.2171313 -0.0000000 0.0000000 -0.0000000 -0.6330791 4 O -0.6447421 -0.0080796 0.0000000 -0.0622007 -1.2171313 -0.0000000 0.0000000 -0.0000000 -0.6330791 5 O -1.0436017 0.2924825 0.0000000 0.2383614 -0.8182717 -0.0000000 0.0000000 -0.0000000 -0.6330791 6 O -1.1044663 -0.2032212 0.0000000 -0.2573423 -0.7574071 -0.0000000 0.0000000 -0.0000000 -0.6330791 7 O -0.7907938 0.2402053 0.3627920 0.2533749 -1.4733340 -0.9298033 0.4525252 -1.0133320 -2.1916507 8 O -1.0889725 -0.4255285 -0.6238373 -0.4123588 -1.1751554 -0.7790888 -0.6513087 -0.8985644 -2.1916507 9 O -1.2178180 0.9773445 0.0000000 0.5711252 -1.9761245 -0.0000000 0.0000000 -0.0000000 -0.7515431 10 O -1.1160408 -0.5123641 0.0000000 -0.9185834 -2.0779016 -0.0000000 0.0000000 -0.0000000 -0.7515431 11 O -2.4570549 0.1443486 0.0000000 -0.2618707 -0.7368875 -0.0000000 0.0000000 -0.0000000 -0.7515431 12 O -2.4570549 0.1443486 0.0000000 -0.2618707 -0.7368875 -0.0000000 0.0000000 -0.0000000 -0.7515431 13 O -1.1160408 -0.5123641 0.0000000 -0.9185834 -2.0779016 -0.0000000 0.0000000 -0.0000000 -0.7515431 14 O -1.2178180 0.9773445 0.0000000 0.5711252 -1.9761245 -0.0000000 0.0000000 -0.0000000 -0.7515431 15 O -0.7907938 0.2402053 -0.3627920 0.2533749 -1.4733340 0.9298033 -0.4525252 1.0133320 -2.1916507 16 O -1.0889725 -0.4255285 0.6238373 -0.4123588 -1.1751554 0.7790888 0.6513087 0.8985644 -2.1916507 17 O -1.5164255 0.1655687 -0.9866293 0.1787384 -0.7477024 0.1507146 -1.1038339 0.1147677 -2.1916507 18 O -1.5164255 0.1655687 0.9866293 0.1787384 -0.7477024 -0.1507146 1.1038339 -0.1147677 -2.1916507 19 O -1.0889725 -0.4255285 -0.6238373 -0.4123588 -1.1751554 -0.7790888 -0.6513087 -0.8985644 -2.1916507 20 O -0.7907938 0.2402053 0.3627920 0.2533749 -1.4733340 -0.9298033 0.4525252 -1.0133320 -2.1916507 21 O -0.7907938 0.2402053 -0.3627920 0.2533749 -1.4733340 0.9298033 -0.4525252 1.0133320 -2.1916507 22 O -1.0889725 -0.4255285 0.6238373 -0.4123588 -1.1751554 0.7790888 0.6513087 0.8985644 -2.1916507 23 O -1.5164255 0.1655687 -0.9866293 0.1787384 -0.7477024 0.1507146 -1.1038339 0.1147677 -2.1916507 24 O -1.5164255 0.1655687 0.9866293 0.1787384 -0.7477024 -0.1507146 1.1038339 -0.1147677 -2.1916507 25 Cl 3.6458312 -1.0520431 0.0000000 -0.1959672 3.1716111 -0.0000000 0.0000000 -0.0000000 3.9572392 26 Cl 2.7497618 -0.3213787 0.0000000 0.5346972 4.0676805 -0.0000000 0.0000000 -0.0000000 3.9572392 27 Cl 3.8305704 0.0893079 0.0000000 0.9453839 2.9868719 -0.0000000 0.0000000 -0.0000000 3.9572392 28 Cl 3.8305704 0.0893079 0.0000000 0.9453839 2.9868719 -0.0000000 0.0000000 -0.0000000 3.9572392 29 Cl 2.7497618 -0.3213787 0.0000000 0.5346972 4.0676805 -0.0000000 0.0000000 -0.0000000 3.9572392 30 Cl 3.6458312 -1.0520431 0.0000000 -0.1959672 3.1716111 -0.0000000 0.0000000 -0.0000000 3.9572392 31 Er 4.1499439 0.6331123 0.0000000 -0.6331123 4.1499439 -0.0000000 0.0000000 -0.0000000 5.4320533 32 Er 4.1499439 0.6331123 0.0000000 -0.6331123 4.1499439 -0.0000000 0.0000000 -0.0000000 5.4320533 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000014 (zzz) 0.00000014 (zzz) 0.00000014 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (zx) 0.00000001 (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 08:26:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:26:53]------------------------- 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): [1 1 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.234174559159959 0.000000000000000 0.000000000000000 b -4.617087279579979 7.997029751212493 0.000000000000000 c 0.000000000000000 0.000000000000000 5.532346710000000 Atomic positions (fractional): 1 O 0.21447094048878 0.19265520324591 0.25000000000000 15.999 2 O 0.19265520324591 0.97818426275713 0.75000000000000 15.999 3 O 0.02181573724287 0.21447094048878 0.75000000000000 15.999 4 O 0.97818426275713 0.78552905951122 0.25000000000000 15.999 5 O 0.80734479675409 0.02181573724287 0.25000000000000 15.999 6 O 0.78552905951122 0.80734479675409 0.75000000000000 15.999 7 O 0.74201528660687 0.20315260235639 0.46235016780264 15.999 8 O 0.20315260235639 0.46113731574952 0.96235016780264 15.999 9 O 0.55429950317093 0.52697839421726 0.75000000000000 15.999 10 O 0.52697839421726 0.97267889104633 0.25000000000000 15.999 11 O 0.02732110895367 0.55429950317093 0.25000000000000 15.999 12 O 0.97267889104633 0.44570049682907 0.75000000000000 15.999 13 O 0.47302160578274 0.02732110895367 0.75000000000000 15.999 14 O 0.44570049682907 0.47302160578274 0.25000000000000 15.999 15 O 0.74201528660687 0.20315260235639 0.03764983219736 15.999 16 O 0.20315260235639 0.46113731574952 0.53764983219736 15.999 17 O 0.53886268425048 0.74201528660687 0.53764983219736 15.999 18 O 0.46113731574952 0.25798471339313 0.03764983219736 15.999 19 O 0.79684739764361 0.53886268425048 0.03764983219736 15.999 20 O 0.25798471339313 0.79684739764361 0.53764983219736 15.999 21 O 0.25798471339313 0.79684739764361 0.96235016780264 15.999 22 O 0.79684739764361 0.53886268425048 0.46235016780264 15.999 23 O 0.46113731574952 0.25798471339313 0.46235016780264 15.999 24 O 0.53886268425048 0.74201528660687 0.96235016780264 15.999 25 Cl 0.39000400705972 0.29513047542996 0.25000000000000 35.453 26 Cl 0.29513047542996 0.90512646837023 0.75000000000000 35.453 27 Cl 0.09487353162977 0.39000400705972 0.75000000000000 35.453 28 Cl 0.90512646837023 0.60999599294027 0.25000000000000 35.453 29 Cl 0.70486952457004 0.09487353162977 0.25000000000000 35.453 30 Cl 0.60999599294027 0.70486952457004 0.75000000000000 35.453 31 Er 0.33333333333333 0.66666666666667 0.25000000000000 167.259 32 Er 0.66666666666667 0.33333333333333 0.75000000000000 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.234174559159959 0.000000000000000 0.000000000000000 b -4.617087279579979 7.997029751212493 0.000000000000000 c 0.000000000000000 0.000000000000000 11.064693419999999 Atomic positions (fractional): 1 O 0.21447094048878 0.19265520324591 0.12500000000000 15.999 > 1 2 O 0.21447094048878 0.19265520324591 0.62500000000000 15.999 > 1 3 O 0.19265520324591 0.97818426275713 0.37500000000000 15.999 > 3 4 O 0.19265520324591 0.97818426275713 0.87500000000000 15.999 > 3 5 O 0.02181573724287 0.21447094048878 0.37500000000000 15.999 > 5 6 O 0.02181573724287 0.21447094048878 0.87500000000000 15.999 > 5 7 O 0.97818426275713 0.78552905951122 0.12500000000000 15.999 > 7 8 O 0.97818426275713 0.78552905951122 0.62500000000000 15.999 > 7 9 O 0.80734479675409 0.02181573724287 0.12500000000000 15.999 > 9 10 O 0.80734479675409 0.02181573724287 0.62500000000000 15.999 > 9 11 O 0.78552905951122 0.80734479675409 0.37500000000000 15.999 > 11 12 O 0.78552905951122 0.80734479675409 0.87500000000000 15.999 > 11 13 O 0.74201528660687 0.20315260235639 0.23117508390132 15.999 > 13 14 O 0.74201528660687 0.20315260235639 0.73117508390132 15.999 > 13 15 O 0.20315260235639 0.46113731574952 0.48117508390132 15.999 > 15 16 O 0.20315260235639 0.46113731574952 0.98117508390132 15.999 > 15 17 O 0.55429950317093 0.52697839421726 0.37500000000000 15.999 > 17 18 O 0.55429950317093 0.52697839421726 0.87500000000000 15.999 > 17 19 O 0.52697839421726 0.97267889104633 0.12500000000000 15.999 > 19 20 O 0.52697839421726 0.97267889104633 0.62500000000000 15.999 > 19 21 O 0.02732110895367 0.55429950317093 0.12500000000000 15.999 > 21 22 O 0.02732110895367 0.55429950317093 0.62500000000000 15.999 > 21 23 O 0.97267889104633 0.44570049682907 0.37500000000000 15.999 > 23 24 O 0.97267889104633 0.44570049682907 0.87500000000000 15.999 > 23 25 O 0.47302160578274 0.02732110895367 0.37500000000000 15.999 > 25 26 O 0.47302160578274 0.02732110895367 0.87500000000000 15.999 > 25 27 O 0.44570049682907 0.47302160578274 0.12500000000000 15.999 > 27 28 O 0.44570049682907 0.47302160578274 0.62500000000000 15.999 > 27 29 O 0.74201528660687 0.20315260235639 0.01882491609868 15.999 > 29 30 O 0.74201528660687 0.20315260235639 0.51882491609868 15.999 > 29 31 O 0.20315260235639 0.46113731574952 0.26882491609868 15.999 > 31 32 O 0.20315260235639 0.46113731574952 0.76882491609868 15.999 > 31 33 O 0.53886268425048 0.74201528660687 0.26882491609868 15.999 > 33 34 O 0.53886268425048 0.74201528660687 0.76882491609868 15.999 > 33 35 O 0.46113731574952 0.25798471339313 0.01882491609868 15.999 > 35 36 O 0.46113731574952 0.25798471339313 0.51882491609868 15.999 > 35 37 O 0.79684739764361 0.53886268425048 0.01882491609868 15.999 > 37 38 O 0.79684739764361 0.53886268425048 0.51882491609868 15.999 > 37 39 O 0.25798471339313 0.79684739764361 0.26882491609868 15.999 > 39 40 O 0.25798471339313 0.79684739764361 0.76882491609868 15.999 > 39 41 O 0.25798471339313 0.79684739764361 0.48117508390132 15.999 > 41 42 O 0.25798471339313 0.79684739764361 0.98117508390132 15.999 > 41 43 O 0.79684739764361 0.53886268425048 0.23117508390132 15.999 > 43 44 O 0.79684739764361 0.53886268425048 0.73117508390132 15.999 > 43 45 O 0.46113731574952 0.25798471339313 0.23117508390132 15.999 > 45 46 O 0.46113731574952 0.25798471339313 0.73117508390132 15.999 > 45 47 O 0.53886268425048 0.74201528660687 0.48117508390132 15.999 > 47 48 O 0.53886268425048 0.74201528660687 0.98117508390132 15.999 > 47 49 Cl 0.39000400705972 0.29513047542996 0.12500000000000 35.453 > 49 50 Cl 0.39000400705972 0.29513047542996 0.62500000000000 35.453 > 49 51 Cl 0.29513047542996 0.90512646837023 0.37500000000000 35.453 > 51 52 Cl 0.29513047542996 0.90512646837023 0.87500000000000 35.453 > 51 53 Cl 0.09487353162977 0.39000400705972 0.37500000000000 35.453 > 53 54 Cl 0.09487353162977 0.39000400705972 0.87500000000000 35.453 > 53 55 Cl 0.90512646837023 0.60999599294027 0.12500000000000 35.453 > 55 56 Cl 0.90512646837023 0.60999599294027 0.62500000000000 35.453 > 55 57 Cl 0.70486952457004 0.09487353162977 0.12500000000000 35.453 > 57 58 Cl 0.70486952457004 0.09487353162977 0.62500000000000 35.453 > 57 59 Cl 0.60999599294027 0.70486952457004 0.37500000000000 35.453 > 59 60 Cl 0.60999599294027 0.70486952457004 0.87500000000000 35.453 > 59 61 Er 0.33333333333333 0.66666666666667 0.12500000000000 167.259 > 61 62 Er 0.33333333333333 0.66666666666667 0.62500000000000 167.259 > 61 63 Er 0.66666666666667 0.33333333333333 0.37500000000000 167.259 > 63 64 Er 0.66666666666667 0.33333333333333 0.87500000000000 167.259 > 63 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.6718778 0.0000010 0.0000000 -0.0000010 2.6718778 0.0000000 0.0000000 0.0000000 2.8706936 -------------------------- Born effective charges -------------------------- 1 O -1.1044663 -0.2032212 0.0000000 -0.2573423 -0.7574071 -0.0000000 0.0000000 -0.0000000 -0.6330791 2 O -1.0436017 0.2924825 0.0000000 0.2383614 -0.8182717 -0.0000000 0.0000000 -0.0000000 -0.6330791 3 O -0.6447421 -0.0080796 0.0000000 -0.0622007 -1.2171313 -0.0000000 0.0000000 -0.0000000 -0.6330791 4 O -0.6447421 -0.0080796 0.0000000 -0.0622007 -1.2171313 -0.0000000 0.0000000 -0.0000000 -0.6330791 5 O -1.0436017 0.2924825 0.0000000 0.2383614 -0.8182717 -0.0000000 0.0000000 -0.0000000 -0.6330791 6 O -1.1044663 -0.2032212 0.0000000 -0.2573423 -0.7574071 -0.0000000 0.0000000 -0.0000000 -0.6330791 7 O -0.7907938 0.2402053 0.3627920 0.2533749 -1.4733340 -0.9298033 0.4525252 -1.0133320 -2.1916507 8 O -1.0889725 -0.4255285 -0.6238373 -0.4123588 -1.1751554 -0.7790888 -0.6513087 -0.8985644 -2.1916507 9 O -1.2178180 0.9773445 0.0000000 0.5711252 -1.9761245 -0.0000000 0.0000000 -0.0000000 -0.7515431 10 O -1.1160408 -0.5123641 0.0000000 -0.9185834 -2.0779016 -0.0000000 0.0000000 -0.0000000 -0.7515431 11 O -2.4570549 0.1443486 0.0000000 -0.2618707 -0.7368875 -0.0000000 0.0000000 -0.0000000 -0.7515431 12 O -2.4570549 0.1443486 0.0000000 -0.2618707 -0.7368875 -0.0000000 0.0000000 -0.0000000 -0.7515431 13 O -1.1160408 -0.5123641 0.0000000 -0.9185834 -2.0779016 -0.0000000 0.0000000 -0.0000000 -0.7515431 14 O -1.2178180 0.9773445 0.0000000 0.5711252 -1.9761245 -0.0000000 0.0000000 -0.0000000 -0.7515431 15 O -0.7907938 0.2402053 -0.3627920 0.2533749 -1.4733340 0.9298033 -0.4525252 1.0133320 -2.1916507 16 O -1.0889725 -0.4255285 0.6238373 -0.4123588 -1.1751554 0.7790888 0.6513087 0.8985644 -2.1916507 17 O -1.5164255 0.1655687 -0.9866293 0.1787384 -0.7477024 0.1507146 -1.1038339 0.1147677 -2.1916507 18 O -1.5164255 0.1655687 0.9866293 0.1787384 -0.7477024 -0.1507146 1.1038339 -0.1147677 -2.1916507 19 O -1.0889725 -0.4255285 -0.6238373 -0.4123588 -1.1751554 -0.7790888 -0.6513087 -0.8985644 -2.1916507 20 O -0.7907938 0.2402053 0.3627920 0.2533749 -1.4733340 -0.9298033 0.4525252 -1.0133320 -2.1916507 21 O -0.7907938 0.2402053 -0.3627920 0.2533749 -1.4733340 0.9298033 -0.4525252 1.0133320 -2.1916507 22 O -1.0889725 -0.4255285 0.6238373 -0.4123588 -1.1751554 0.7790888 0.6513087 0.8985644 -2.1916507 23 O -1.5164255 0.1655687 -0.9866293 0.1787384 -0.7477024 0.1507146 -1.1038339 0.1147677 -2.1916507 24 O -1.5164255 0.1655687 0.9866293 0.1787384 -0.7477024 -0.1507146 1.1038339 -0.1147677 -2.1916507 25 Cl 3.6458312 -1.0520431 0.0000000 -0.1959672 3.1716111 -0.0000000 0.0000000 -0.0000000 3.9572392 26 Cl 2.7497618 -0.3213787 0.0000000 0.5346972 4.0676805 -0.0000000 0.0000000 -0.0000000 3.9572392 27 Cl 3.8305704 0.0893079 0.0000000 0.9453839 2.9868719 -0.0000000 0.0000000 -0.0000000 3.9572392 28 Cl 3.8305704 0.0893079 0.0000000 0.9453839 2.9868719 -0.0000000 0.0000000 -0.0000000 3.9572392 29 Cl 2.7497618 -0.3213787 0.0000000 0.5346972 4.0676805 -0.0000000 0.0000000 -0.0000000 3.9572392 30 Cl 3.6458312 -1.0520431 0.0000000 -0.1959672 3.1716111 -0.0000000 0.0000000 -0.0000000 3.9572392 31 Er 4.1499439 0.6331123 0.0000000 -0.6331123 4.1499439 -0.0000000 0.0000000 -0.0000000 5.4320533 32 Er 4.1499439 0.6331123 0.0000000 -0.6331123 4.1499439 -0.0000000 0.0000000 -0.0000000 5.4320533 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000014 (zzz) 0.00000014 (zzz) 0.00000014 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- 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 ... [ 6 6 9 ] 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: 0.56, Number of G-points: 283, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.851 ( 0.000 0.000 0.000) 0.000 1.851 ( 0.000 0.000 0.000) 0.000 1.897 ( 0.000 0.000 0.000) 0.000 1.897 ( 0.000 0.000 0.000) 0.000 2.200 ( 0.000 0.000 0.000) 0.000 2.200 ( 0.000 0.000 0.000) 0.000 2.332 ( 0.000 0.000 0.000) 0.000 2.474 ( 0.000 0.000 0.000) 0.000 3.186 ( 0.000 0.000 0.000) 0.000 3.186 ( 0.000 0.000 0.000) 0.000 3.784 ( 0.000 0.000 0.000) 0.000 3.784 ( 0.000 0.000 0.000) 0.000 3.862 ( 0.000 0.000 0.000) 0.000 3.862 ( 0.000 0.000 0.000) 0.000 3.956 ( 0.000 0.000 0.000) 0.000 4.017 ( 0.000 0.000 0.000) 0.000 4.141 ( 0.000 0.000 0.000) 0.000 4.231 ( 0.000 0.000 0.000) 0.000 4.231 ( 0.000 0.000 0.000) 0.000 4.263 ( 0.000 0.000 0.000) 0.000 4.515 ( 0.000 0.000 0.000) 0.000 4.515 ( 0.000 0.000 0.000) 0.000 4.676 ( 0.000 0.000 0.000) 0.000 4.831 ( 0.000 0.000 0.000) 0.000 4.936 ( 0.000 0.000 0.000) 0.000 4.936 ( 0.000 0.000 0.000) 0.000 5.033 ( 0.000 0.000 0.000) 0.000 5.033 ( 0.000 0.000 0.000) 0.000 5.309 ( 0.000 0.000 0.000) 0.000 5.309 ( 0.000 0.000 0.000) 0.000 5.326 ( 0.000 0.000 0.000) 0.000 5.419 ( 0.000 0.000 0.000) 0.000 5.852 ( 0.000 0.000 0.000) 0.000 5.989 ( 0.000 0.000 0.000) 0.000 6.179 ( 0.000 0.000 0.000) 0.000 6.179 ( 0.000 0.000 0.000) 0.000 6.203 ( 0.000 0.000 0.000) 0.000 6.312 ( 0.000 0.000 0.000) 0.000 6.312 ( 0.000 0.000 0.000) 0.000 12.775 ( 0.000 0.000 0.000) 0.000 12.775 ( 0.000 0.000 0.000) 0.000 12.855 ( 0.000 0.000 0.000) 0.000 12.986 ( 0.000 0.000 0.000) 0.000 12.986 ( 0.000 0.000 0.000) 0.000 13.150 ( 0.000 0.000 0.000) 0.000 13.184 ( 0.000 0.000 0.000) 0.000 13.184 ( 0.000 0.000 0.000) 0.000 13.244 ( 0.000 0.000 0.000) 0.000 13.308 ( 0.000 0.000 0.000) 0.000 13.429 ( 0.000 0.000 0.000) 0.000 13.429 ( 0.000 0.000 0.000) 0.000 17.359 ( 0.000 0.000 0.000) 0.000 17.359 ( 0.000 0.000 0.000) 0.000 17.441 ( 0.000 0.000 0.000) 0.000 17.441 ( 0.000 0.000 0.000) 0.000 17.531 ( 0.000 0.000 0.000) 0.000 17.664 ( 0.000 0.000 0.000) 0.000 17.842 ( 0.000 0.000 0.000) 0.000 17.842 ( 0.000 0.000 0.000) 0.000 17.866 ( 0.000 0.000 0.000) 0.000 17.866 ( 0.000 0.000 0.000) 0.000 17.902 ( 0.000 0.000 0.000) 0.000 17.943 ( 0.000 0.000 0.000) 0.000 17.986 ( 0.000 0.000 0.000) 0.000 17.986 ( 0.000 0.000 0.000) 0.000 18.026 ( 0.000 0.000 0.000) 0.000 18.123 ( 0.000 0.000 0.000) 0.000 18.179 ( 0.000 0.000 0.000) 0.000 18.179 ( 0.000 0.000 0.000) 0.000 27.584 ( 0.000 0.000 0.000) 0.000 27.584 ( 0.000 0.000 0.000) 0.000 27.615 ( 0.000 0.000 0.000) 0.000 27.615 ( 0.000 0.000 0.000) 0.000 27.633 ( 0.000 0.000 0.000) 0.000 28.194 ( 0.000 0.000 0.000) 0.000 28.353 ( 0.000 0.000 0.000) 0.000 28.353 ( 0.000 0.000 0.000) 0.000 28.625 ( 0.000 0.000 0.000) 0.000 28.625 ( 0.000 0.000 0.000) 0.000 29.234 ( 0.000 0.000 0.000) 0.000 29.619 ( 0.000 0.000 0.000) 0.000 29.814 ( 0.000 0.000 0.000) 0.000 30.340 ( 0.000 0.000 0.000) 0.000 30.340 ( 0.000 0.000 0.000) 0.000 30.981 ( 0.000 0.000 0.000) 0.000 30.981 ( 0.000 0.000 0.000) 0.000 32.945 ( 0.000 0.000 0.000) 0.000 36.099 ( 0.000 0.000 0.000) 0.000 36.099 ( 0.000 0.000 0.000) 0.000 36.356 ( 0.000 0.000 0.000) 0.000 36.396 ( 0.000 0.000 0.000) 0.000 36.396 ( 0.000 0.000 0.000) 0.000 37.557 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.312 ( 11.902 7.619 0.000) 14.132 0.618 ( 24.185 13.529 0.000) 27.712 0.703 ( 28.284 16.304 0.000) 32.646 1.789 ( -4.831 -2.320 0.000) 5.359 1.859 ( 0.769 0.034 0.000) 0.770 1.885 ( -1.256 0.237 0.000) 1.278 1.950 ( 5.024 1.715 0.000) 5.308 2.215 ( 0.850 1.124 0.000) 1.409 2.302 ( 0.916 -0.063 0.000) 0.918 2.357 ( 7.876 4.738 0.000) 9.191 2.528 ( 4.097 2.418 0.000) 4.757 3.122 ( -4.534 -3.047 0.000) 5.463 3.494 ( -15.941 -8.419 0.000) 18.028 3.768 ( -7.906 -5.514 0.000) 9.639 3.786 ( -0.182 -1.120 0.000) 1.134 3.805 ( -5.202 -1.515 0.000) 5.419 3.850 ( 3.606 2.683 0.000) 4.495 3.892 ( -3.937 -2.725 0.000) 4.788 4.078 ( 0.643 0.384 0.000) 0.749 4.210 ( -1.811 -1.834 0.000) 2.577 4.230 ( 6.540 3.789 0.000) 7.558 4.274 ( 0.965 1.350 0.000) 1.659 4.409 ( 9.413 5.388 0.000) 10.846 4.561 ( 4.132 2.479 0.000) 4.819 4.599 ( -4.883 -2.829 0.000) 5.644 4.827 ( -0.398 -0.323 0.000) 0.512 4.849 ( -3.480 -1.310 0.000) 3.718 4.897 ( -2.029 -2.902 0.000) 3.541 5.036 ( 0.347 0.458 0.000) 0.575 5.068 ( 3.703 3.582 0.000) 5.152 5.084 ( 2.742 1.391 0.000) 3.075 5.337 ( -0.082 3.944 0.000) 3.945 5.350 ( 4.443 -2.212 0.000) 4.963 5.432 ( 1.240 0.721 0.000) 1.434 5.814 ( -2.781 -2.751 0.000) 3.912 5.857 ( -2.295 0.447 0.000) 2.339 5.865 ( -7.243 -4.188 0.000) 8.367 6.152 ( -2.166 -1.239 0.000) 2.496 6.184 ( -2.182 -1.539 0.000) 2.670 6.274 ( 5.038 2.902 0.000) 5.814 6.292 ( -0.413 -1.328 0.000) 1.391 6.339 ( 1.543 1.872 0.000) 2.426 12.760 ( -1.065 -0.619 0.000) 1.232 12.782 ( 0.533 0.313 0.000) 0.618 12.857 ( 0.155 0.088 0.000) 0.179 12.969 ( -1.170 -0.681 0.000) 1.354 12.995 ( 0.670 0.395 0.000) 0.778 13.161 ( 0.521 0.407 0.000) 0.662 13.173 ( -0.624 -0.686 0.000) 0.927 13.190 ( 0.617 0.595 0.000) 0.857 13.249 ( 0.314 0.160 0.000) 0.352 13.325 ( 1.288 0.743 0.000) 1.487 13.419 ( -0.777 -0.447 0.000) 0.897 13.427 ( -0.221 -0.129 0.000) 0.256 17.327 ( -2.321 -0.525 0.000) 2.379 17.351 ( -0.097 -1.136 0.000) 1.140 17.445 ( 0.203 0.429 0.000) 0.475 17.578 ( 3.125 1.519 0.000) 3.475 17.589 ( -2.804 -1.331 0.000) 3.104 17.730 ( 2.648 1.510 0.000) 3.049 17.842 ( 0.023 -0.015 0.000) 0.027 17.844 ( 0.255 0.181 0.000) 0.312 17.874 ( 0.542 0.278 0.000) 0.609 17.877 ( 0.836 0.512 0.000) 0.980 17.899 ( -0.359 -0.213 0.000) 0.417 17.936 ( -0.590 -0.341 0.000) 0.682 17.965 ( -1.274 -1.333 0.000) 1.843 17.985 ( -0.269 0.502 0.000) 0.569 18.017 ( -0.747 -0.431 0.000) 0.863 18.126 ( 0.172 -0.118 0.000) 0.208 18.186 ( 0.417 0.475 0.000) 0.632 18.251 ( -0.408 -0.332 0.000) 0.526 27.532 ( -2.056 -1.136 0.000) 2.349 27.582 ( 0.034 -0.872 0.000) 0.873 27.610 ( -0.723 0.712 0.000) 1.015 27.706 ( 3.056 1.671 0.000) 3.484 27.771 ( 1.536 0.696 0.000) 1.687 28.169 ( -2.007 -1.157 0.000) 2.317 28.325 ( -1.936 -1.117 0.000) 2.235 28.355 ( 0.103 0.058 0.000) 0.118 28.625 ( -0.008 -0.002 0.000) 0.009 28.650 ( 1.665 0.959 0.000) 1.922 29.269 ( 2.850 1.645 0.000) 3.290 29.648 ( 2.498 1.445 0.000) 2.886 29.780 ( -2.744 -1.584 0.000) 3.169 30.303 ( -3.249 -1.892 0.000) 3.759 30.965 ( 4.474 -9.785 0.000) 10.760 30.985 ( -5.085 9.675 0.000) 10.930 32.345 ( 3.478 1.604 0.000) 3.829 32.941 ( -0.301 -0.009 0.000) 0.301 36.064 ( -1.456 -2.828 0.000) 3.181 36.073 ( -2.753 0.423 0.000) 2.785 36.407 ( -1.697 8.498 0.000) 8.665 36.411 ( 6.355 -5.839 0.000) 8.630 37.204 ( -0.949 -0.538 0.000) 1.090 37.550 ( -0.500 -0.289 0.000) 0.578 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( 7.159 5.736 0.000) 9.174 1.115 ( 17.154 8.635 0.000) 19.205 1.330 ( 23.215 12.871 0.000) 26.545 1.655 ( -5.750 -4.240 0.000) 7.145 1.860 ( -2.579 1.045 0.000) 2.783 1.879 ( 0.400 2.001 0.000) 2.040 2.078 ( 5.361 0.654 0.000) 5.401 2.239 ( -4.315 -0.669 0.000) 4.367 2.251 ( 1.988 -0.615 0.000) 2.081 2.604 ( 9.257 5.591 0.000) 10.815 2.647 ( 5.421 2.489 0.000) 5.965 2.991 ( -4.988 -4.188 0.000) 6.513 3.154 ( -12.232 -5.472 0.000) 13.400 3.558 ( -7.579 -4.138 0.000) 8.635 3.670 ( -5.807 -3.260 0.000) 6.660 3.769 ( -0.568 -0.464 0.000) 0.733 3.820 ( -2.365 -1.117 0.000) 2.615 3.948 ( 3.644 2.083 0.000) 4.198 4.062 ( -1.256 -0.635 0.000) 1.407 4.141 ( -2.367 -2.587 0.000) 3.506 4.314 ( 0.916 0.488 0.000) 1.038 4.325 ( 2.521 2.253 0.000) 3.381 4.491 ( -3.759 -2.353 0.000) 4.435 4.603 ( 6.058 3.889 0.000) 7.199 4.693 ( 4.892 3.374 0.000) 5.943 4.799 ( -0.865 -1.016 0.000) 1.335 4.808 ( -0.867 -0.920 0.000) 1.264 4.831 ( -1.949 -1.680 0.000) 2.574 5.064 ( 1.514 1.321 0.000) 2.009 5.111 ( -0.310 -0.456 0.000) 0.552 5.171 ( 3.560 4.317 0.000) 5.596 5.369 ( 0.362 1.027 0.000) 1.089 5.424 ( 4.759 -1.362 0.000) 4.950 5.482 ( 2.549 1.485 0.000) 2.950 5.703 ( -5.518 -3.224 0.000) 6.390 5.721 ( -3.735 -1.823 0.000) 4.156 5.822 ( -2.338 1.163 0.000) 2.611 6.087 ( -4.019 -3.955 0.000) 5.639 6.088 ( -2.706 -1.528 0.000) 3.107 6.288 ( 0.302 -0.052 0.000) 0.306 6.372 ( 2.803 1.603 0.000) 3.229 6.388 ( 1.490 1.346 0.000) 2.008 12.733 ( -0.967 -0.567 0.000) 1.121 12.795 ( 0.442 0.275 0.000) 0.520 12.863 ( 0.315 0.170 0.000) 0.358 12.942 ( -0.941 -0.555 0.000) 1.092 13.015 ( 0.837 0.516 0.000) 0.983 13.152 ( -0.874 -0.420 0.000) 0.970 13.168 ( 0.214 -0.199 0.000) 0.293 13.217 ( 1.106 0.996 0.000) 1.489 13.253 ( -0.013 -0.141 0.000) 0.141 13.362 ( 1.577 0.907 0.000) 1.820 13.398 ( -0.846 -0.477 0.000) 0.971 13.417 ( -0.602 -0.356 0.000) 0.699 17.287 ( -1.444 -0.157 0.000) 1.452 17.336 ( -0.180 -1.070 0.000) 1.085 17.456 ( 0.415 0.677 0.000) 0.794 17.524 ( -2.191 -1.507 0.000) 2.660 17.665 ( 3.290 2.243 0.000) 3.982 17.786 ( 1.827 0.985 0.000) 2.076 17.843 ( 0.074 0.011 0.000) 0.075 17.857 ( 0.747 0.508 0.000) 0.903 17.881 ( -1.022 -0.703 0.000) 1.241 17.886 ( 0.502 0.121 0.000) 0.517 17.899 ( 0.314 0.342 0.000) 0.464 17.921 ( -0.091 -0.091 0.000) 0.129 17.924 ( -1.325 -1.430 0.000) 1.949 17.988 ( -0.150 0.729 0.000) 0.744 17.993 ( -1.228 -0.707 0.000) 1.417 18.123 ( -0.148 -0.472 0.000) 0.495 18.198 ( 0.064 0.538 0.000) 0.542 18.240 ( -0.138 -0.391 0.000) 0.415 27.506 ( -0.175 0.027 0.000) 0.177 27.560 ( -0.982 -1.491 0.000) 1.786 27.609 ( -0.385 0.921 0.000) 0.998 27.731 ( 0.014 0.108 0.000) 0.109 27.858 ( 4.776 2.294 0.000) 5.299 28.102 ( -3.402 -1.927 0.000) 3.910 28.280 ( -1.504 -0.866 0.000) 1.735 28.357 ( 0.104 0.057 0.000) 0.118 28.625 ( -0.011 0.001 0.000) 0.011 28.687 ( 1.184 0.677 0.000) 1.364 29.362 ( 4.463 2.577 0.000) 5.153 29.691 ( -4.307 -2.487 0.000) 4.973 29.736 ( 4.431 2.610 0.000) 5.142 30.187 ( -5.752 -3.499 0.000) 6.733 30.955 ( 6.943 -11.901 0.000) 13.778 30.996 ( -6.810 12.722 0.000) 14.430 32.424 ( 3.185 0.606 0.000) 3.242 32.939 ( -0.147 0.495 0.000) 0.516 36.010 ( -0.991 -2.626 0.000) 2.806 36.028 ( -2.402 0.736 0.000) 2.512 36.432 ( 0.237 1.355 0.000) 1.375 36.500 ( 3.856 0.909 0.000) 3.962 37.177 ( -1.188 -0.646 0.000) 1.353 37.537 ( -0.537 -0.310 0.000) 0.620 ======================= Grid point 3 (4/40) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 0.000 0.000 0.000) 0.000 1.365 ( 0.000 0.000 0.000) 0.000 1.531 ( 0.000 0.000 0.000) 0.000 1.728 ( 0.000 0.000 0.000) 0.000 1.775 ( -0.000 0.000 0.000) 0.000 1.902 ( 0.000 0.000 0.000) 0.000 2.082 ( 0.000 0.000 0.000) 0.000 2.201 ( 0.000 -0.000 0.000) 0.000 2.278 ( 0.000 0.000 0.000) 0.000 2.727 ( 0.000 0.000 0.000) 0.000 2.730 ( 0.000 0.000 0.000) 0.000 2.911 ( 0.000 -0.000 0.000) 0.000 2.996 ( 0.000 0.000 0.000) 0.000 3.460 ( 0.000 0.000 0.000) 0.000 3.586 ( 0.000 0.000 0.000) 0.000 3.761 ( 0.000 0.000 0.000) 0.000 3.790 ( 0.000 0.000 0.000) 0.000 4.001 ( 0.000 0.000 0.000) 0.000 4.039 ( 0.000 0.000 0.000) 0.000 4.101 ( 0.000 0.000 0.000) 0.000 4.319 ( 0.000 0.000 0.000) 0.000 4.398 ( -0.000 0.000 0.000) 0.000 4.412 ( 0.000 0.000 0.000) 0.000 4.686 ( 0.000 0.000 0.000) 0.000 4.761 ( 0.000 0.000 0.000) 0.000 4.781 ( 0.000 0.000 0.000) 0.000 4.790 ( 0.000 0.000 0.000) 0.000 4.806 ( 0.000 0.000 0.000) 0.000 5.086 ( 0.000 0.000 0.000) 0.000 5.102 ( 0.000 0.000 0.000) 0.000 5.254 ( 0.000 0.000 0.000) 0.000 5.363 ( 0.000 0.000 0.000) 0.000 5.465 ( 0.000 0.000 0.000) 0.000 5.520 ( 0.000 0.000 0.000) 0.000 5.630 ( 0.000 0.000 0.000) 0.000 5.673 ( 0.000 0.000 0.000) 0.000 5.805 ( 0.000 0.000 0.000) 0.000 6.018 ( 0.000 0.000 0.000) 0.000 6.049 ( 0.000 -0.000 0.000) 0.000 6.291 ( 0.000 0.000 0.000) 0.000 6.405 ( 0.000 0.000 0.000) 0.000 6.410 ( 0.000 0.000 0.000) 0.000 12.721 ( 0.000 0.000 0.000) 0.000 12.801 ( 0.000 0.000 0.000) 0.000 12.867 ( 0.000 0.000 0.000) 0.000 12.930 ( 0.000 0.000 0.000) 0.000 13.027 ( 0.000 0.000 0.000) 0.000 13.140 ( 0.000 0.000 0.000) 0.000 13.169 ( 0.000 0.000 0.000) 0.000 13.241 ( -0.000 -0.000 0.000) 0.000 13.245 ( 0.000 0.000 0.000) 0.000 13.386 ( 0.000 0.000 0.000) 0.000 13.392 ( 0.000 -0.000 0.000) 0.000 13.400 ( 0.000 0.000 0.000) 0.000 17.273 ( 0.000 0.000 0.000) 0.000 17.328 ( 0.000 0.000 0.000) 0.000 17.472 ( 0.000 0.000 0.000) 0.000 17.486 ( 0.000 0.000 0.000) 0.000 17.716 ( 0.000 0.000 0.000) 0.000 17.807 ( 0.000 0.000 0.000) 0.000 17.844 ( 0.000 0.000 0.000) 0.000 17.863 ( 0.000 0.000 0.000) 0.000 17.876 ( 0.000 -0.000 0.000) 0.000 17.886 ( 0.000 0.000 0.000) 0.000 17.892 ( 0.000 -0.000 0.000) 0.000 17.900 ( 0.000 0.000 0.000) 0.000 17.935 ( 0.000 0.000 0.000) 0.000 17.970 ( -0.000 -0.000 0.000) 0.000 17.992 ( 0.000 0.000 0.000) 0.000 18.118 ( 0.000 0.000 0.000) 0.000 18.199 ( 0.000 0.000 0.000) 0.000 18.239 ( 0.000 0.000 0.000) 0.000 27.517 ( -0.000 -0.000 0.000) 0.000 27.530 ( 0.000 0.000 0.000) 0.000 27.611 ( 0.000 -0.000 0.000) 0.000 27.731 ( 0.000 0.000 0.000) 0.000 27.938 ( 0.000 0.000 0.000) 0.000 28.037 ( -0.000 -0.000 0.000) 0.000 28.261 ( 0.000 -0.000 0.000) 0.000 28.359 ( 0.000 0.000 0.000) 0.000 28.624 ( 0.000 0.000 0.000) 0.000 28.701 ( 0.000 0.000 0.000) 0.000 29.439 ( 0.000 0.000 0.000) 0.000 29.616 ( 0.000 0.000 0.000) 0.000 29.813 ( 0.000 0.000 0.000) 0.000 30.089 ( 0.000 0.000 0.000) 0.000 30.958 ( 0.000 -0.000 0.000) 0.000 31.001 ( -0.000 0.000 0.000) 0.000 32.457 ( 0.000 0.000 0.000) 0.000 32.942 ( 0.000 0.000 0.000) 0.000 35.986 ( 0.000 0.000 0.000) 0.000 36.010 ( 0.000 0.000 0.000) 0.000 36.442 ( 0.000 -0.000 0.000) 0.000 36.543 ( 0.000 0.000 0.000) 0.000 37.160 ( 0.000 0.000 0.000) 0.000 37.529 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 8 (5/40) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 9.030 12.704 0.000) 15.586 0.975 ( 9.034 17.976 0.000) 20.118 1.178 ( 14.325 25.287 0.000) 29.063 1.684 ( -3.895 -5.873 0.000) 7.047 1.867 ( 0.451 -1.132 0.000) 1.219 1.921 ( 5.318 0.206 0.000) 5.322 2.000 ( -2.401 6.051 0.000) 6.510 2.182 ( -1.089 -3.931 0.000) 4.079 2.340 ( 0.215 1.364 0.000) 1.380 2.516 ( 5.708 9.432 0.000) 11.025 2.614 ( 2.996 5.690 0.000) 6.431 3.012 ( -4.888 -6.557 0.000) 8.179 3.247 ( -6.090 -12.750 0.000) 14.130 3.596 ( -5.343 -9.198 0.000) 10.637 3.732 ( -1.654 -3.925 0.000) 4.259 3.832 ( 0.525 2.118 0.000) 2.183 3.839 ( -2.089 -3.460 0.000) 4.042 3.873 ( 1.670 2.008 0.000) 2.611 4.068 ( -0.753 -1.385 0.000) 1.576 4.159 ( -3.294 -3.032 0.000) 4.477 4.274 ( 1.552 0.698 0.000) 1.702 4.304 ( 1.032 1.835 0.000) 2.105 4.517 ( -2.495 -4.169 0.000) 4.858 4.582 ( 5.156 8.489 0.000) 9.932 4.662 ( 3.943 6.115 0.000) 7.276 4.797 ( -1.117 -1.611 0.000) 1.961 4.817 ( -0.722 -0.601 0.000) 0.939 4.864 ( -1.808 -1.503 0.000) 2.351 5.058 ( 1.700 1.884 0.000) 2.538 5.109 ( -0.205 0.378 0.000) 0.430 5.168 ( 5.224 4.418 0.000) 6.842 5.315 ( -0.028 0.916 0.000) 0.916 5.425 ( -0.438 3.584 0.000) 3.611 5.452 ( 0.321 0.527 0.000) 0.617 5.757 ( -2.556 -4.374 0.000) 5.067 5.771 ( -3.038 -1.610 0.000) 3.438 5.818 ( 2.173 -3.907 0.000) 4.471 6.094 ( -2.286 -4.016 0.000) 4.621 6.143 ( -3.918 -2.327 0.000) 4.557 6.204 ( -1.719 -4.695 0.000) 4.999 6.355 ( 2.204 3.841 0.000) 4.428 6.418 ( 2.431 3.710 0.000) 4.436 12.737 ( -0.787 -1.349 0.000) 1.562 12.797 ( 0.583 0.980 0.000) 1.141 12.859 ( 0.052 0.108 0.000) 0.120 12.947 ( -0.716 -1.221 0.000) 1.415 13.012 ( 0.684 1.137 0.000) 1.327 13.141 ( -0.817 -1.406 0.000) 1.626 13.190 ( 0.059 1.323 0.000) 1.324 13.203 ( 1.077 0.479 0.000) 1.179 13.252 ( -0.055 0.083 0.000) 0.100 13.351 ( 0.881 1.529 0.000) 1.764 13.402 ( -0.585 -1.025 0.000) 1.180 13.422 ( -0.199 -0.337 0.000) 0.391 17.290 ( -0.390 -1.560 0.000) 1.608 17.363 ( -0.687 0.707 0.000) 0.986 17.436 ( 0.329 -0.634 0.000) 0.715 17.535 ( -1.795 -2.755 0.000) 3.288 17.643 ( 2.342 3.559 0.000) 4.260 17.773 ( 1.201 2.186 0.000) 2.494 17.846 ( 0.049 0.397 0.000) 0.400 17.848 ( 0.365 0.272 0.000) 0.455 17.885 ( 0.212 0.592 0.000) 0.629 17.888 ( -0.525 -0.831 0.000) 0.983 17.894 ( 0.698 1.005 0.000) 1.223 17.923 ( -0.442 -0.737 0.000) 0.859 17.949 ( -2.054 -0.289 0.000) 2.075 17.970 ( 1.027 -1.668 0.000) 1.959 18.000 ( -0.670 -1.162 0.000) 1.341 18.131 ( -0.079 0.615 0.000) 0.620 18.198 ( 0.815 0.260 0.000) 0.856 18.236 ( -0.869 -0.806 0.000) 1.186 27.507 ( -0.419 -0.867 0.000) 0.963 27.572 ( -1.809 -0.403 0.000) 1.853 27.596 ( 1.119 -1.138 0.000) 1.596 27.774 ( 1.577 0.234 0.000) 1.594 27.797 ( 1.306 5.249 0.000) 5.409 28.122 ( -1.838 -3.219 0.000) 3.707 28.283 ( -1.311 -2.273 0.000) 2.623 28.370 ( 0.700 1.217 0.000) 1.404 28.601 ( -1.033 -1.796 0.000) 2.072 28.697 ( 1.544 2.680 0.000) 3.093 29.333 ( 2.487 4.308 0.000) 4.974 29.708 ( 2.468 4.219 0.000) 4.888 29.717 ( -2.435 -4.217 0.000) 4.870 30.257 ( -1.793 -2.891 0.000) 3.402 30.751 ( -6.471 -9.003 0.000) 11.088 31.170 ( 5.897 6.810 0.000) 9.008 32.424 ( 1.924 5.444 0.000) 5.774 32.915 ( -0.782 -2.370 0.000) 2.495 36.013 ( -1.532 -1.455 0.000) 2.113 36.075 ( 0.094 -1.228 0.000) 1.232 36.292 ( -2.125 -3.995 0.000) 4.525 36.597 ( 4.582 8.493 0.000) 9.650 37.172 ( -1.385 -2.466 0.000) 2.828 37.540 ( -0.353 -0.611 0.000) 0.706 ======================= Grid point 9 (6/40) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( -1.126 12.760 0.000) 12.810 1.277 ( 9.781 6.921 0.000) 11.982 1.545 ( -4.147 -5.287 0.000) 6.720 1.637 ( 10.930 14.854 0.000) 18.441 1.845 ( 1.097 -6.408 0.000) 6.502 1.962 ( -8.346 6.931 0.000) 10.849 2.081 ( -2.543 -6.828 0.000) 7.286 2.097 ( 9.881 1.334 0.000) 9.970 2.315 ( -3.411 -0.687 0.000) 3.479 2.677 ( 4.477 0.688 0.000) 4.529 2.731 ( 3.152 5.579 0.000) 6.407 2.876 ( -2.741 -4.438 0.000) 5.216 3.051 ( -4.422 -4.941 0.000) 6.631 3.464 ( -1.695 -3.003 0.000) 3.449 3.640 ( -4.767 0.245 0.000) 4.773 3.778 ( 0.126 -3.851 0.000) 3.853 3.830 ( -3.567 5.203 0.000) 6.308 3.951 ( 4.675 -0.919 0.000) 4.765 4.029 ( -0.922 -2.830 0.000) 2.976 4.091 ( -0.881 -1.253 0.000) 1.532 4.314 ( 0.069 -0.392 0.000) 0.398 4.335 ( 3.996 0.334 0.000) 4.009 4.431 ( -2.722 -3.203 0.000) 4.203 4.721 ( 1.478 5.165 0.000) 5.372 4.773 ( 2.027 3.369 0.000) 3.932 4.777 ( -0.481 0.248 0.000) 0.541 4.794 ( -0.886 -0.367 0.000) 0.959 4.826 ( -1.505 -0.177 0.000) 1.515 5.087 ( -0.667 -0.176 0.000) 0.690 5.128 ( 0.673 3.890 0.000) 3.948 5.269 ( 0.079 1.864 0.000) 1.866 5.356 ( 2.866 1.253 0.000) 3.128 5.424 ( 1.157 -6.808 0.000) 6.906 5.448 ( 0.786 3.815 0.000) 3.895 5.704 ( -2.809 -1.805 0.000) 3.339 5.727 ( -2.174 5.412 0.000) 5.832 5.819 ( -0.145 -0.908 0.000) 0.920 6.010 ( -0.250 -5.712 0.000) 5.717 6.024 ( -3.129 -1.289 0.000) 3.385 6.170 ( 3.441 -7.607 0.000) 8.349 6.412 ( 0.603 1.837 0.000) 1.934 6.476 ( -0.624 3.907 0.000) 3.956 12.714 ( -0.171 -0.951 0.000) 0.966 12.815 ( -0.207 1.394 0.000) 1.410 12.861 ( 0.319 -0.430 0.000) 0.535 12.927 ( -0.231 -0.683 0.000) 0.721 13.036 ( 0.189 1.472 0.000) 1.484 13.115 ( 0.126 -2.048 0.000) 2.052 13.196 ( -0.782 1.684 0.000) 1.857 13.232 ( 1.259 0.237 0.000) 1.281 13.246 ( -0.459 -0.436 0.000) 0.633 13.376 ( 0.411 -0.227 0.000) 0.470 13.390 ( 0.279 0.430 0.000) 0.512 13.411 ( -0.657 -0.254 0.000) 0.704 17.277 ( -0.193 -0.245 0.000) 0.312 17.352 ( -1.473 1.973 0.000) 2.462 17.448 ( 2.006 -1.316 0.000) 2.400 17.480 ( -1.274 -2.279 0.000) 2.611 17.718 ( 1.519 2.609 0.000) 3.019 17.802 ( 0.284 -0.037 0.000) 0.286 17.849 ( -0.235 0.599 0.000) 0.643 17.865 ( 1.049 0.218 0.000) 1.072 17.874 ( -0.173 0.669 0.000) 0.691 17.884 ( -0.456 -0.592 0.000) 0.747 17.907 ( -0.577 0.754 0.000) 0.949 17.909 ( -1.654 -0.132 0.000) 1.660 17.924 ( 1.130 0.290 0.000) 1.166 17.969 ( 0.942 -2.258 0.000) 2.447 17.973 ( -0.804 -1.085 0.000) 1.351 18.139 ( -0.544 1.820 0.000) 1.899 18.203 ( -0.645 -0.201 0.000) 0.675 18.220 ( 0.915 -1.378 0.000) 1.654 27.507 ( 0.723 0.108 0.000) 0.731 27.537 ( -1.130 -0.847 0.000) 1.412 27.599 ( 0.408 -1.014 0.000) 1.093 27.778 ( -1.857 2.993 0.000) 3.522 27.901 ( 4.176 2.299 0.000) 4.767 28.044 ( -2.392 -3.535 0.000) 4.268 28.248 ( -0.172 -1.606 0.000) 1.616 28.395 ( -0.812 3.137 0.000) 3.240 28.566 ( 1.115 -4.185 0.000) 4.331 28.739 ( -0.260 2.722 0.000) 2.735 29.433 ( 2.726 4.068 0.000) 4.897 29.619 ( -2.620 -4.176 0.000) 4.930 29.807 ( 2.533 3.648 0.000) 4.442 30.173 ( -6.016 2.694 0.000) 6.592 30.614 ( 6.173 -16.425 0.000) 17.547 31.287 ( -3.386 10.641 0.000) 11.167 32.507 ( -0.611 7.319 0.000) 7.345 32.876 ( 1.867 -6.596 0.000) 6.855 35.990 ( -0.281 0.380 0.000) 0.472 36.045 ( -2.662 1.119 0.000) 2.888 36.251 ( 4.529 -9.128 0.000) 10.190 36.734 ( -2.230 12.293 0.000) 12.493 37.118 ( 0.541 -5.152 0.000) 5.180 37.529 ( -0.184 -0.322 0.000) 0.371 ======================= Grid point 10 (7/40) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( -11.572 7.485 0.000) 13.782 1.294 ( -9.860 -5.003 0.000) 11.057 1.563 ( 7.174 0.650 0.000) 7.203 1.660 ( -19.643 -3.628 0.000) 19.975 1.816 ( 3.705 -3.586 0.000) 5.156 1.887 ( -1.226 8.875 0.000) 8.959 2.077 ( 4.434 -0.062 0.000) 4.435 2.168 ( -3.461 -6.958 0.000) 7.772 2.305 ( 3.446 3.831 0.000) 5.153 2.673 ( -3.049 -3.474 0.000) 4.623 2.756 ( -7.578 -1.110 0.000) 7.659 2.864 ( 7.680 0.940 0.000) 7.737 3.045 ( 5.559 1.510 0.000) 5.761 3.458 ( 3.216 0.209 0.000) 3.222 3.648 ( 2.219 4.245 0.000) 4.790 3.770 ( 2.983 -2.074 0.000) 3.633 3.829 ( -2.659 5.574 0.000) 6.175 3.955 ( -1.714 -4.531 0.000) 4.845 4.026 ( 3.022 -0.464 0.000) 3.058 4.101 ( 2.387 -0.120 0.000) 2.390 4.315 ( 0.337 -0.271 0.000) 0.433 4.330 ( -2.756 -3.098 0.000) 4.146 4.433 ( 4.226 0.610 0.000) 4.270 4.714 ( -5.360 1.490 0.000) 5.563 4.758 ( -3.065 0.602 0.000) 3.124 4.797 ( -1.092 -0.672 0.000) 1.282 4.800 ( 0.914 0.433 0.000) 1.011 4.823 ( 1.416 1.691 0.000) 2.206 5.094 ( 1.191 0.161 0.000) 1.201 5.120 ( -4.502 1.703 0.000) 4.813 5.235 ( -3.803 1.305 0.000) 4.021 5.382 ( -1.413 -2.125 0.000) 2.552 5.425 ( 5.294 -4.400 0.000) 6.884 5.478 ( -2.166 0.369 0.000) 2.197 5.689 ( 3.305 2.560 0.000) 4.181 5.728 ( -3.577 4.584 0.000) 5.814 5.792 ( -1.078 -0.384 0.000) 1.144 6.010 ( 5.050 -2.635 0.000) 5.696 6.055 ( 3.849 2.999 0.000) 4.879 6.160 ( 4.722 -8.012 0.000) 9.300 6.413 ( -1.883 0.392 0.000) 1.924 6.475 ( -3.185 2.542 0.000) 4.075 12.714 ( 0.914 -0.330 0.000) 0.972 12.815 ( -1.116 0.879 0.000) 1.420 12.861 ( 0.221 -0.491 0.000) 0.538 12.927 ( 0.715 -0.145 0.000) 0.729 13.036 ( -1.387 0.578 0.000) 1.503 13.115 ( 1.725 -1.136 0.000) 2.065 13.200 ( -0.892 1.754 0.000) 1.968 13.225 ( -0.906 -0.995 0.000) 1.346 13.249 ( 0.495 -0.031 0.000) 0.496 13.376 ( 0.006 -0.485 0.000) 0.485 13.390 ( -0.527 -0.001 0.000) 0.527 13.412 ( 0.549 0.433 0.000) 0.699 17.274 ( -0.007 0.190 0.000) 0.190 17.360 ( -0.447 2.279 0.000) 2.322 17.442 ( -0.002 -2.317 0.000) 2.317 17.483 ( 2.589 -0.298 0.000) 2.606 17.714 ( -3.207 0.111 0.000) 3.209 17.803 ( -0.132 -0.281 0.000) 0.310 17.850 ( -0.374 0.547 0.000) 0.663 17.863 ( -0.708 -0.766 0.000) 1.044 17.874 ( -0.225 0.369 0.000) 0.432 17.886 ( 0.848 -0.060 0.000) 0.850 17.905 ( -0.571 0.893 0.000) 1.060 17.921 ( 1.331 2.052 0.000) 2.446 17.925 ( -0.750 -0.770 0.000) 1.075 17.958 ( 0.856 -2.545 0.000) 2.685 17.973 ( 1.344 0.157 0.000) 1.353 18.141 ( -1.075 1.368 0.000) 1.740 18.197 ( 0.099 0.118 0.000) 0.154 18.225 ( 1.019 -1.177 0.000) 1.557 27.504 ( -0.444 -0.407 0.000) 0.602 27.544 ( 1.826 0.309 0.000) 1.852 27.592 ( -0.032 -0.705 0.000) 0.706 27.775 ( -1.855 2.979 0.000) 3.509 27.907 ( -3.779 -2.469 0.000) 4.514 28.043 ( 4.302 0.361 0.000) 4.317 28.248 ( 1.476 -0.654 0.000) 1.615 28.395 ( -2.309 2.271 0.000) 3.239 28.566 ( 3.064 -3.057 0.000) 4.328 28.739 ( -2.225 1.585 0.000) 2.732 29.433 ( -4.886 -0.326 0.000) 4.897 29.619 ( 4.927 0.181 0.000) 4.930 29.806 ( -4.458 -0.332 0.000) 4.470 30.176 ( 0.791 6.498 0.000) 6.546 30.619 ( 11.857 -13.982 0.000) 18.333 31.274 ( -8.753 8.835 0.000) 12.437 32.521 ( -5.236 4.089 0.000) 6.644 32.867 ( 4.432 -4.961 0.000) 6.652 35.999 ( 0.392 -0.184 0.000) 0.433 36.035 ( -0.264 3.419 0.000) 3.429 36.250 ( 5.505 -8.329 0.000) 9.983 36.737 ( -9.336 7.988 0.000) 12.287 37.117 ( 4.170 -3.048 0.000) 5.165 37.529 ( 0.371 -0.002 0.000) 0.371 ======================= Grid point 15 (8/40) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( -0.000 -0.000 0.000) 0.000 1.420 ( -3.221 -6.443 0.000) 7.203 1.420 ( 3.221 6.443 0.000) 7.203 1.735 ( -0.000 -0.000 0.000) 0.000 1.892 ( -3.798 -7.597 0.000) 8.494 1.892 ( 3.798 7.597 0.000) 8.494 2.087 ( -0.000 -0.000 0.000) 0.000 2.202 ( -3.273 -6.546 0.000) 7.318 2.202 ( 3.273 6.546 0.000) 7.318 2.668 ( -0.000 -0.000 0.000) 0.000 2.772 ( -0.000 -0.000 0.000) 0.000 2.927 ( -3.095 -6.189 0.000) 6.920 2.927 ( 3.095 6.189 0.000) 6.920 3.447 ( -0.000 -0.000 0.000) 0.000 3.680 ( -1.671 -3.342 0.000) 3.736 3.680 ( 1.671 3.342 0.000) 3.736 3.936 ( -0.000 0.000 0.000) 0.000 3.945 ( -1.709 -3.418 0.000) 3.822 3.945 ( 1.709 3.418 0.000) 3.822 4.086 ( -0.000 -0.000 0.000) 0.000 4.308 ( -0.000 -0.000 0.000) 0.000 4.367 ( -1.168 -2.335 0.000) 2.611 4.367 ( 1.168 2.335 0.000) 2.611 4.783 ( -0.576 -1.151 0.000) 1.287 4.783 ( 0.576 1.151 0.000) 1.287 4.791 ( -0.000 0.000 0.000) 0.000 4.814 ( -0.237 -0.474 0.000) 0.530 4.814 ( 0.237 0.474 0.000) 0.530 5.081 ( -0.000 -0.000 0.000) 0.000 5.260 ( -3.573 -7.146 0.000) 7.989 5.260 ( 3.573 7.146 0.000) 7.989 5.318 ( -1.757 -3.514 0.000) 3.929 5.318 ( 1.757 3.514 0.000) 3.929 5.600 ( -3.256 -6.511 0.000) 7.280 5.600 ( 3.256 6.511 0.000) 7.280 5.818 ( -0.000 -0.000 0.000) 0.000 5.869 ( -3.277 -6.554 0.000) 7.328 5.869 ( 3.277 6.554 0.000) 7.328 6.042 ( -1.287 -2.574 0.000) 2.877 6.042 ( 1.287 2.574 0.000) 2.877 6.433 ( -0.000 -0.000 0.000) 0.000 6.518 ( -0.000 -0.000 0.000) 0.000 12.703 ( -0.000 -0.000 0.000) 0.000 12.843 ( -0.531 -1.063 0.000) 1.188 12.843 ( 0.531 1.063 0.000) 1.188 12.919 ( -0.000 -0.000 0.000) 0.000 13.073 ( -0.868 -1.736 0.000) 1.941 13.073 ( 0.868 1.736 0.000) 1.941 13.226 ( -0.340 -0.681 0.000) 0.761 13.226 ( 0.340 0.681 0.000) 0.761 13.239 ( -0.000 -0.000 0.000) 0.000 13.369 ( -0.000 -0.000 0.000) 0.000 13.404 ( -0.245 -0.491 0.000) 0.549 13.404 ( 0.245 0.491 0.000) 0.549 17.278 ( -0.000 -0.000 0.000) 0.000 17.402 ( -1.139 -2.277 0.000) 2.546 17.402 ( 1.139 2.277 0.000) 2.546 17.455 ( -0.000 -0.000 0.000) 0.000 17.772 ( -1.108 -2.216 0.000) 2.478 17.772 ( 1.108 2.216 0.000) 2.478 17.866 ( -0.274 -0.547 0.000) 0.612 17.866 ( 0.274 0.547 0.000) 0.612 17.868 ( 0.000 -0.000 0.000) 0.000 17.908 ( 0.000 -0.000 0.000) 0.000 17.915 ( -0.437 -0.873 0.000) 0.976 17.915 ( 0.437 0.873 0.000) 0.976 17.924 ( -0.236 -0.472 0.000) 0.528 17.924 ( 0.236 0.472 0.000) 0.528 17.957 ( -0.000 -0.000 0.000) 0.000 18.181 ( -0.875 -1.750 0.000) 1.957 18.181 ( 0.875 1.750 0.000) 1.957 18.201 ( 0.000 -0.000 0.000) 0.000 27.517 ( -0.435 -0.871 0.000) 0.974 27.517 ( 0.435 0.871 0.000) 0.974 27.589 ( -0.000 -0.000 0.000) 0.000 27.815 ( -0.000 -0.000 0.000) 0.000 27.964 ( -1.649 -3.297 0.000) 3.687 27.964 ( 1.649 3.297 0.000) 3.687 28.229 ( -0.000 -0.000 0.000) 0.000 28.475 ( -1.934 -3.868 0.000) 4.325 28.475 ( 1.934 3.868 0.000) 4.325 28.770 ( -0.000 -0.000 0.000) 0.000 29.525 ( -2.078 -4.156 0.000) 4.647 29.525 ( 2.078 4.156 0.000) 4.647 29.852 ( -0.000 -0.000 0.000) 0.000 30.316 ( -4.977 -9.953 0.000) 11.128 30.316 ( 4.977 9.953 0.000) 11.128 31.404 ( -0.000 -0.000 0.000) 0.000 32.695 ( -4.285 -8.571 0.000) 9.583 32.695 ( 4.285 8.571 0.000) 9.583 35.999 ( -0.000 -0.000 0.000) 0.000 36.102 ( -2.222 -4.445 0.000) 4.969 36.102 ( 2.222 4.445 0.000) 4.969 36.964 ( -4.205 -8.410 0.000) 9.403 36.964 ( 4.205 8.410 0.000) 9.403 37.526 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 43 (9/40) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 0.000 0.000 26.339) 26.339 0.539 ( 0.000 0.000 26.339) 26.339 0.975 ( 0.000 -0.000 47.980) 47.980 1.669 ( -0.000 -0.000 -7.811) 7.811 1.669 ( 0.000 0.000 -7.811) 7.811 2.112 ( 0.000 -0.000 10.934) 10.934 2.112 ( -0.000 0.000 10.934) 10.934 2.215 ( 0.000 0.000 1.401) 1.401 2.215 ( -0.000 -0.000 1.401) 1.401 2.394 ( 0.000 0.000 -3.065) 3.065 2.475 ( 0.000 0.000 10.052) 10.052 3.152 ( -0.000 0.000 -3.200) 3.200 3.152 ( 0.000 0.000 -3.200) 3.200 3.608 ( 0.000 -0.000 -9.209) 9.209 3.608 ( 0.000 -0.000 -9.209) 9.209 3.963 ( 0.000 -0.000 -13.298) 13.298 3.976 ( 0.000 0.000 0.616) 0.616 4.036 ( 0.000 0.000 9.209) 9.209 4.036 ( 0.000 0.000 9.209) 9.209 4.151 ( 0.000 -0.000 -6.089) 6.089 4.151 ( 0.000 0.000 -6.089) 6.089 4.360 ( 0.000 0.000 8.593) 8.593 4.582 ( 0.000 -0.000 4.966) 4.966 4.582 ( -0.000 0.000 4.966) 4.966 4.793 ( -0.000 0.000 9.127) 9.127 4.840 ( 0.000 0.000 0.339) 0.339 4.873 ( -0.000 -0.000 -6.246) 6.246 4.873 ( 0.000 0.000 -6.246) 6.246 5.055 ( 0.000 -0.000 1.001) 1.001 5.055 ( -0.000 0.000 1.001) 1.001 5.211 ( -0.000 0.000 1.042) 1.042 5.363 ( 0.000 0.000 3.633) 3.633 5.366 ( 0.000 0.000 6.409) 6.409 5.366 ( 0.000 0.000 6.409) 6.409 5.825 ( 0.000 0.000 -2.161) 2.161 5.971 ( 0.000 -0.000 -2.211) 2.211 6.026 ( 0.000 0.000 -10.749) 10.749 6.026 ( 0.000 0.000 -10.749) 10.749 6.133 ( 0.000 -0.000 -6.223) 6.223 6.402 ( -0.000 0.000 4.696) 4.696 6.402 ( 0.000 0.000 4.696) 4.696 6.488 ( -0.000 0.000 -0.763) 0.763 12.788 ( -0.000 0.000 1.272) 1.272 12.788 ( 0.000 -0.000 1.272) 1.272 12.896 ( 0.000 0.000 -0.227) 0.227 12.982 ( 0.000 0.000 -0.413) 0.413 12.982 ( 0.000 0.000 -0.413) 0.413 13.162 ( -0.000 0.000 1.142) 1.142 13.182 ( 0.000 -0.000 -0.121) 0.121 13.182 ( 0.000 0.000 -0.121) 0.121 13.186 ( 0.000 0.000 -4.250) 4.250 13.341 ( 0.000 0.000 1.833) 1.833 13.417 ( 0.000 0.000 -1.184) 1.184 13.417 ( 0.000 -0.000 -1.184) 1.184 17.356 ( -0.000 -0.000 -0.278) 0.278 17.356 ( 0.000 0.000 -0.278) 0.278 17.426 ( -0.000 0.000 -1.303) 1.303 17.426 ( 0.000 0.000 -1.303) 1.303 17.538 ( 0.000 -0.000 0.767) 0.767 17.666 ( -0.000 0.000 0.406) 0.406 17.841 ( 0.000 0.000 -0.129) 0.129 17.841 ( -0.000 0.000 -0.129) 0.129 17.847 ( -0.000 0.000 -1.501) 1.501 17.847 ( 0.000 -0.000 -1.501) 1.501 17.894 ( 0.000 0.000 -0.793) 0.793 18.005 ( 0.000 0.000 1.483) 1.483 18.011 ( 0.000 0.000 2.066) 2.066 18.011 ( -0.000 0.000 2.066) 2.066 18.027 ( 0.000 -0.000 -0.158) 0.158 18.124 ( 0.000 0.000 0.196) 0.196 18.176 ( 0.000 0.000 -0.327) 0.327 18.176 ( 0.000 0.000 -0.327) 0.327 27.576 ( 0.000 0.000 -0.715) 0.715 27.576 ( 0.000 0.000 -0.715) 0.715 27.612 ( 0.000 0.000 -0.222) 0.222 27.612 ( -0.000 -0.000 -0.222) 0.222 27.622 ( 0.000 0.000 -0.884) 0.884 28.157 ( 0.000 0.000 -3.490) 3.490 28.383 ( -0.000 0.000 2.777) 2.777 28.383 ( -0.000 0.000 2.777) 2.777 28.646 ( 0.000 0.000 1.911) 1.911 28.646 ( -0.000 0.000 1.911) 1.911 29.603 ( -0.000 0.000 -1.401) 1.401 29.802 ( 0.000 0.000 -1.291) 1.291 30.370 ( 0.000 0.000 2.909) 2.909 30.370 ( -0.000 -0.000 2.909) 2.909 30.963 ( 0.000 0.000 -1.702) 1.702 30.963 ( 0.000 0.000 -1.702) 1.702 33.014 ( 0.000 0.000 6.591) 6.591 33.583 ( -0.000 0.000 2.674) 2.674 36.100 ( 0.000 0.000 0.104) 0.104 36.100 ( 0.000 0.000 0.104) 0.104 36.350 ( 0.000 0.000 -0.392) 0.392 36.378 ( -0.000 0.000 -1.673) 1.673 36.378 ( 0.000 0.000 -1.673) 1.673 37.488 ( -0.000 -0.000 -6.671) 6.671 ======================= Grid point 44 (10/40) ======================= q-point: ( 0.17 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 7.648 3.510 14.829) 17.050 0.617 ( 6.231 4.637 20.467) 21.891 1.311 ( 18.540 10.391 35.339) 41.237 1.684 ( 0.278 -0.599 -5.210) 5.252 1.717 ( 3.943 3.222 -4.914) 7.077 2.030 ( -5.629 -2.217 7.217) 9.418 2.089 ( 1.054 -0.389 8.270) 8.346 2.247 ( 1.894 0.240 2.819) 3.404 2.348 ( 7.764 5.710 1.982) 9.839 2.447 ( 4.013 1.870 0.115) 4.429 2.503 ( 2.434 1.386 9.108) 9.529 3.100 ( -3.677 -2.372 -2.228) 4.910 3.203 ( -1.351 -0.330 -9.433) 9.535 3.627 ( 0.899 -0.196 -8.133) 8.185 3.665 ( 4.041 2.766 -8.036) 9.411 3.872 ( -8.684 -5.785 0.033) 10.434 3.910 ( -5.510 -1.975 -2.144) 6.233 3.987 ( 0.678 -0.528 0.203) 0.883 4.006 ( 0.922 1.490 -1.798) 2.511 4.125 ( -2.852 -1.808 0.512) 3.415 4.260 ( 5.503 2.866 -0.605) 6.234 4.342 ( -1.101 -0.679 6.501) 6.629 4.464 ( -6.445 -3.736 6.019) 9.577 4.638 ( 0.884 0.694 5.339) 5.456 4.719 ( -2.075 -0.858 5.136) 5.605 4.798 ( -1.578 -1.655 -4.174) 4.760 4.860 ( -0.229 -0.295 -3.486) 3.506 4.884 ( -0.339 0.285 -0.368) 0.576 5.027 ( 0.862 0.651 2.608) 2.823 5.069 ( 1.166 0.797 1.216) 1.864 5.323 ( 0.260 -0.389 7.766) 7.780 5.365 ( 4.783 1.192 2.116) 5.364 5.372 ( -0.463 2.271 3.046) 3.827 5.413 ( 3.873 1.493 0.796) 4.226 5.733 ( -6.530 -3.376 -5.782) 9.352 5.852 ( -5.596 -3.362 -2.329) 6.931 6.040 ( -1.747 -5.867 0.699) 6.162 6.059 ( -4.055 2.403 -4.086) 6.238 6.149 ( 2.986 1.953 -4.776) 5.961 6.241 ( -5.578 -3.425 5.332) 8.443 6.379 ( -1.596 -1.160 3.880) 4.353 6.392 ( -0.590 -0.178 3.347) 3.403 12.775 ( -0.951 -0.551 1.429) 1.803 12.794 ( 0.464 0.272 1.187) 1.304 12.873 ( -0.817 -0.475 0.719) 1.188 12.969 ( -0.927 -0.543 -0.064) 1.076 12.993 ( 0.834 0.491 -0.190) 0.986 13.156 ( -1.013 -0.513 -1.953) 2.259 13.167 ( 0.270 0.043 0.600) 0.659 13.186 ( 0.516 0.326 -0.313) 0.686 13.217 ( 1.231 0.724 -1.986) 2.446 13.347 ( 0.501 0.287 1.318) 1.438 13.410 ( -0.684 -0.391 -1.061) 1.322 13.416 ( -0.168 -0.100 -1.102) 1.119 17.323 ( -2.182 -0.757 -0.323) 2.332 17.349 ( -0.163 -0.784 -0.203) 0.826 17.422 ( -0.363 -0.245 -2.732) 2.767 17.447 ( 0.353 0.474 -5.436) 5.468 17.582 ( 3.027 1.730 0.427) 3.512 17.695 ( 1.383 0.759 -2.148) 2.665 17.842 ( 0.328 0.144 -0.476) 0.596 17.847 ( -0.081 0.334 -1.367) 1.409 17.862 ( 1.040 0.255 -0.744) 1.304 17.887 ( 0.660 0.386 -0.247) 0.804 17.897 ( 1.309 0.808 1.561) 2.192 17.987 ( -1.427 -1.223 1.673) 2.516 17.994 ( -0.753 -0.411 2.894) 3.018 18.011 ( 0.083 0.460 1.979) 2.033 18.021 ( -0.544 -0.320 0.178) 0.656 18.128 ( 0.116 -0.134 0.263) 0.317 18.182 ( 0.399 0.593 -0.349) 0.795 18.200 ( 1.237 0.487 -2.462) 2.798 27.528 ( -1.904 -1.073 -0.317) 2.209 27.576 ( 0.186 -0.496 -0.489) 0.721 27.604 ( -1.005 0.470 -0.507) 1.220 27.654 ( 2.353 0.773 -2.932) 3.838 27.701 ( 4.417 2.664 -1.885) 5.492 28.121 ( -2.569 -1.482 -4.005) 4.983 28.389 ( 0.432 0.426 3.412) 3.465 28.418 ( 1.564 0.665 4.951) 5.235 28.644 ( -0.402 0.251 1.707) 1.771 28.674 ( 2.507 1.022 1.735) 3.215 29.472 ( -9.537 -5.501 2.265) 11.241 29.762 ( -3.266 -1.927 -1.775) 4.187 30.041 ( -11.679 -6.632 22.680) 26.358 30.342 ( -2.304 -1.387 3.748) 4.613 30.962 ( 2.158 -3.721 -1.124) 4.446 30.988 ( -1.530 4.146 -0.319) 4.431 32.850 ( -21.075 -12.588 33.022) 41.147 33.015 ( -0.336 0.143 7.466) 7.475 36.067 ( -1.318 -2.661 0.313) 2.986 36.078 ( -2.362 0.611 0.560) 2.504 36.391 ( -1.463 5.101 -1.684) 5.567 36.394 ( 5.414 -2.921 -1.444) 6.319 36.864 ( 15.243 8.830 -21.027) 27.431 37.473 ( -1.104 -0.637 -7.031) 7.146 ======================= Grid point 45 (11/40) ======================= q-point: ( 0.33 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( 6.580 3.567 12.125) 14.249 0.925 ( 16.878 10.763 -2.665) 20.195 1.563 ( -5.198 0.496 0.094) 5.223 1.647 ( 5.097 -5.817 3.241) 8.386 1.886 ( -1.271 2.837 6.489) 7.195 1.952 ( 6.212 8.502 12.900) 16.652 2.169 ( 6.440 -0.820 5.902) 8.774 2.287 ( 2.424 0.946 4.706) 5.377 2.443 ( -1.879 1.111 14.877) 15.037 2.566 ( 5.389 1.041 -4.382) 7.023 2.642 ( 8.604 5.591 3.773) 10.933 2.997 ( -4.326 -2.221 -0.145) 4.865 3.076 ( -7.419 -3.706 -2.623) 8.698 3.620 ( -0.936 -1.556 -3.927) 4.326 3.637 ( -7.486 -4.151 2.834) 9.017 3.762 ( -0.926 -1.627 2.183) 2.876 3.793 ( -0.399 1.020 -5.465) 5.574 3.971 ( -4.346 0.464 -1.557) 4.639 4.018 ( -0.131 -2.132 3.678) 4.254 4.149 ( 5.640 1.865 -10.375) 11.955 4.306 ( 0.097 0.062 5.758) 5.759 4.339 ( -1.709 0.814 -2.819) 3.395 4.406 ( 2.890 -0.328 -1.066) 3.098 4.539 ( -5.774 -2.702 6.225) 8.910 4.744 ( -1.516 4.124 -3.367) 5.536 4.773 ( 1.629 -3.590 -1.693) 4.291 4.846 ( -0.659 -2.903 1.441) 3.308 4.921 ( 2.764 3.814 0.127) 4.712 5.065 ( 1.315 2.018 1.262) 2.719 5.118 ( 2.578 1.475 2.394) 3.815 5.279 ( -0.605 -2.874 0.480) 2.976 5.379 ( -0.609 0.905 1.860) 2.156 5.459 ( -0.146 2.908 1.220) 3.157 5.504 ( 3.810 -0.965 -0.660) 3.986 5.582 ( -4.347 -2.087 1.493) 5.048 5.693 ( -5.295 -3.291 -0.004) 6.235 5.958 ( -0.082 -0.099 5.755) 5.757 6.071 ( 0.093 -0.471 -1.063) 1.167 6.099 ( -3.756 -2.100 0.661) 4.354 6.248 ( 0.068 1.861 -3.419) 3.894 6.338 ( -0.956 -1.908 -0.920) 2.324 6.403 ( 1.303 0.887 0.032) 1.577 12.751 ( -0.874 -0.506 1.703) 1.980 12.805 ( 0.306 0.191 0.925) 0.993 12.867 ( 0.115 0.046 0.253) 0.281 12.946 ( -0.811 -0.486 0.408) 1.029 13.018 ( 1.094 0.674 0.353) 1.332 13.135 ( -0.786 -0.398 -1.610) 1.835 13.167 ( -0.041 -0.208 -0.162) 0.266 13.208 ( 1.025 0.719 -0.763) 1.466 13.236 ( 0.272 0.153 -1.400) 1.435 13.365 ( 1.004 0.507 0.148) 1.135 13.390 ( -0.840 -0.377 -0.855) 1.257 13.408 ( -0.501 -0.334 -0.941) 1.117 17.282 ( -1.461 -0.274 -0.424) 1.546 17.337 ( -0.105 -0.923 0.062) 0.931 17.408 ( -0.591 -0.467 -4.985) 5.042 17.450 ( -0.201 0.348 -3.739) 3.761 17.659 ( 2.939 1.929 -0.347) 3.533 17.723 ( 1.108 0.302 -4.023) 4.184 17.845 ( -0.536 0.365 -1.333) 1.483 17.854 ( 0.536 0.113 -0.326) 0.638 17.879 ( -0.447 -0.250 -0.331) 0.610 17.884 ( 0.925 0.236 0.034) 0.956 17.924 ( 0.122 0.580 2.384) 2.456 17.950 ( -0.737 -1.538 1.645) 2.369 17.977 ( -0.508 -0.345 3.813) 3.862 18.002 ( -0.919 -0.517 0.983) 1.441 18.023 ( 0.264 0.915 2.828) 2.984 18.122 ( -0.167 -0.571 -0.018) 0.595 18.195 ( -0.019 0.531 -0.315) 0.618 18.218 ( 0.654 0.072 -1.858) 1.971 27.503 ( -0.139 0.001 -0.143) 0.199 27.558 ( -1.004 -1.428 -0.101) 1.749 27.599 ( -0.402 0.993 -0.834) 1.358 27.688 ( 0.969 0.177 -2.775) 2.944 27.813 ( 4.713 2.635 -3.106) 6.229 28.045 ( -3.659 -2.086 -4.628) 6.258 28.403 ( -0.200 1.289 6.251) 6.386 28.424 ( 0.322 -1.568 8.202) 8.357 28.638 ( -0.777 0.726 1.297) 1.677 28.732 ( 2.143 0.375 3.254) 3.914 29.338 ( -0.138 -0.091 -1.112) 1.124 29.648 ( -5.768 -3.410 -3.302) 7.470 29.931 ( -0.725 -0.089 13.742) 13.761 30.268 ( -3.197 -2.115 6.947) 7.934 30.969 ( 8.359 -13.189 0.321) 15.618 30.995 ( -7.909 13.903 0.071) 15.995 32.624 ( -2.351 -2.355 18.282) 18.582 33.018 ( 0.083 0.632 7.621) 7.647 36.015 ( -1.110 -2.303 0.535) 2.612 36.043 ( -1.916 0.708 1.548) 2.563 36.412 ( 0.315 1.062 -1.966) 2.256 36.468 ( 3.145 0.744 -2.915) 4.352 37.050 ( 3.073 1.825 -11.206) 11.762 37.445 ( -1.038 -0.599 -8.380) 8.466 ======================= Grid point 46 (12/40) ======================= q-point: (-0.50 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 0.000 0.000 12.136) 12.136 1.316 ( 0.000 0.000 -12.047) 12.047 1.319 ( -0.000 -0.000 -0.456) 0.456 1.668 ( 0.000 0.000 -3.487) 3.487 1.855 ( 0.000 0.000 5.311) 5.311 2.135 ( 0.000 0.000 14.203) 14.203 2.233 ( 0.000 0.000 1.140) 1.140 2.340 ( 0.000 0.000 19.251) 19.251 2.391 ( 0.000 0.000 14.595) 14.595 2.628 ( 0.000 0.000 -5.531) 5.531 2.795 ( 0.000 0.000 5.304) 5.304 2.935 ( 0.000 -0.000 -2.810) 2.810 2.950 ( 0.000 0.000 1.963) 1.963 3.526 ( 0.000 0.000 5.218) 5.218 3.607 ( 0.000 0.000 -2.739) 2.739 3.712 ( 0.000 0.000 3.782) 3.782 3.846 ( 0.000 0.000 -6.289) 6.289 3.894 ( 0.000 0.000 2.854) 2.854 4.020 ( 0.000 0.000 -1.900) 1.900 4.213 ( 0.000 0.000 -0.861) 0.861 4.326 ( 0.000 0.000 -14.394) 14.394 4.328 ( 0.000 -0.000 1.984) 1.984 4.443 ( -0.000 0.000 6.454) 6.454 4.446 ( 0.000 -0.000 0.684) 0.684 4.756 ( 0.000 -0.000 -3.704) 3.704 4.766 ( 0.000 0.000 -3.084) 3.084 4.816 ( 0.000 0.000 2.880) 2.880 4.976 ( 0.000 0.000 0.928) 0.928 5.098 ( 0.000 0.000 1.371) 1.371 5.154 ( 0.000 0.000 2.654) 2.654 5.275 ( 0.000 0.000 -1.381) 1.381 5.373 ( 0.000 0.000 0.520) 0.520 5.397 ( 0.000 -0.000 -10.928) 10.928 5.522 ( 0.000 0.000 11.595) 11.595 5.585 ( 0.000 0.000 6.211) 6.211 5.634 ( -0.000 0.000 -5.745) 5.745 5.982 ( 0.000 0.000 7.039) 7.039 6.024 ( 0.000 0.000 0.962) 0.962 6.068 ( 0.000 0.000 1.453) 1.453 6.258 ( 0.000 -0.000 -0.737) 0.737 6.315 ( 0.000 0.000 -6.165) 6.165 6.425 ( 0.000 0.000 -1.175) 1.175 12.739 ( 0.000 0.000 1.825) 1.825 12.808 ( 0.000 0.000 0.734) 0.734 12.870 ( 0.000 0.000 0.106) 0.106 12.935 ( 0.000 0.000 0.575) 0.575 13.035 ( 0.000 0.000 0.807) 0.807 13.124 ( 0.000 0.000 -1.505) 1.505 13.165 ( 0.000 0.000 -0.406) 0.406 13.230 ( -0.000 -0.000 -1.356) 1.356 13.230 ( 0.000 0.000 -0.897) 0.897 13.378 ( 0.000 0.000 -0.895) 0.895 13.388 ( 0.000 0.000 -0.366) 0.366 13.392 ( 0.000 0.000 -0.788) 0.788 17.268 ( 0.000 0.000 -0.523) 0.523 17.331 ( 0.000 0.000 0.221) 0.221 17.399 ( 0.000 0.000 -5.522) 5.522 17.450 ( 0.000 0.000 -2.935) 2.935 17.705 ( 0.000 0.000 -0.807) 0.807 17.735 ( 0.000 0.000 -4.873) 4.873 17.840 ( 0.000 -0.000 -1.291) 1.291 17.854 ( 0.000 0.000 0.091) 0.091 17.875 ( 0.000 0.000 -0.570) 0.570 17.897 ( 0.000 0.000 0.725) 0.725 17.922 ( 0.000 0.000 2.209) 2.209 17.934 ( 0.000 0.000 1.623) 1.623 17.976 ( 0.000 0.000 3.391) 3.391 17.984 ( -0.000 0.000 1.710) 1.710 18.032 ( 0.000 0.000 3.233) 3.233 18.117 ( 0.000 0.000 -0.052) 0.052 18.195 ( 0.000 0.000 -0.386) 0.386 18.225 ( 0.000 0.000 -1.237) 1.237 27.513 ( -0.000 -0.000 -0.255) 0.255 27.530 ( 0.000 0.000 0.023) 0.023 27.602 ( 0.000 -0.000 -0.748) 0.748 27.697 ( 0.000 0.000 -2.362) 2.362 27.899 ( 0.000 0.000 -3.208) 3.208 27.972 ( -0.000 -0.000 -5.089) 5.089 28.403 ( 0.000 -0.000 11.207) 11.207 28.422 ( 0.000 0.000 5.447) 5.447 28.634 ( 0.000 0.000 1.018) 1.018 28.752 ( 0.000 0.000 4.024) 4.024 29.383 ( 0.000 0.000 -4.075) 4.075 29.541 ( 0.000 0.000 -4.950) 4.950 29.934 ( 0.000 0.000 9.226) 9.226 30.220 ( 0.000 0.000 9.888) 9.888 30.980 ( 0.000 -0.000 1.542) 1.542 30.994 ( -0.000 0.000 -0.850) 0.850 32.600 ( 0.000 0.000 13.799) 13.799 33.024 ( 0.000 0.000 7.828) 7.828 35.992 ( 0.000 0.000 0.619) 0.619 36.029 ( 0.000 0.000 1.969) 1.969 36.420 ( 0.000 -0.000 -2.050) 2.050 36.503 ( 0.000 0.000 -3.692) 3.692 37.081 ( 0.000 0.000 -7.432) 7.432 37.431 ( 0.000 0.000 -9.226) 9.226 ======================= Grid point 51 (13/40) ======================= q-point: ( 0.17 0.17 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 5.441 12.495 7.704) 15.655 0.794 ( 9.666 12.528 4.821) 16.542 1.543 ( 2.806 3.315 8.724) 9.746 1.696 ( -6.517 5.995 4.066) 9.744 1.799 ( 10.487 3.344 7.446) 13.289 1.990 ( 3.812 -4.519 4.217) 7.262 2.089 ( -3.208 6.500 8.238) 10.973 2.279 ( 0.005 0.643 5.536) 5.573 2.477 ( 5.813 1.778 4.667) 7.664 2.522 ( -0.709 7.934 6.902) 10.540 2.572 ( 4.358 5.561 0.027) 7.065 3.005 ( -3.453 -5.942 -0.840) 6.924 3.138 ( -2.769 -6.027 -4.256) 7.880 3.663 ( -2.026 -3.850 -1.908) 4.751 3.689 ( -0.986 2.939 -3.274) 4.509 3.716 ( -1.485 -4.268 -2.937) 5.390 3.824 ( -1.654 -4.692 -0.574) 5.008 3.968 ( 0.713 -0.971 -3.791) 3.977 4.057 ( 0.166 0.121 5.320) 5.324 4.133 ( -0.021 3.228 -5.581) 6.447 4.294 ( 0.810 0.436 1.935) 2.143 4.324 ( -0.285 -0.645 3.420) 3.492 4.398 ( -1.038 -0.511 -2.664) 2.905 4.576 ( -2.741 -5.490 6.106) 8.657 4.705 ( 0.173 -2.042 -3.001) 3.634 4.825 ( 0.022 -2.021 -1.425) 2.473 4.829 ( -1.837 4.873 -0.666) 5.250 4.904 ( 2.582 0.674 2.017) 3.345 5.063 ( 2.228 1.456 1.483) 3.047 5.093 ( 0.907 2.323 0.505) 2.544 5.294 ( -2.489 -0.771 1.104) 2.830 5.384 ( 2.582 -0.438 6.573) 7.076 5.415 ( -1.248 0.019 1.364) 1.848 5.482 ( 2.209 4.969 -0.524) 5.463 5.661 ( 0.011 -2.263 -3.454) 4.129 5.803 ( -3.257 -1.660 -2.090) 4.211 5.863 ( -3.513 -7.776 6.963) 11.014 6.075 ( -0.160 0.036 -1.162) 1.173 6.148 ( -2.637 -4.462 0.435) 5.201 6.202 ( 0.878 -0.320 -1.070) 1.420 6.347 ( -1.011 -0.791 0.170) 1.294 6.417 ( 1.368 2.349 -0.182) 2.724 12.753 ( -0.729 -1.259 1.614) 2.173 12.808 ( 0.515 0.869 1.022) 1.437 12.865 ( -0.147 -0.223 0.373) 0.459 12.950 ( -0.625 -1.054 0.311) 1.265 13.013 ( 0.795 1.316 0.115) 1.542 13.132 ( -0.680 -1.240 -1.077) 1.777 13.184 ( 0.040 1.025 -0.289) 1.066 13.192 ( 0.710 0.345 -0.963) 1.245 13.233 ( 0.313 0.534 -1.483) 1.607 13.358 ( 0.429 0.800 0.449) 1.013 13.394 ( -0.523 -0.988 -0.920) 1.447 13.413 ( -0.161 -0.243 -0.966) 1.009 17.288 ( -0.438 -1.616 -0.158) 1.681 17.356 ( -0.641 0.605 -0.715) 1.135 17.406 ( -0.462 -0.827 -3.591) 3.714 17.444 ( 0.005 -0.926 -4.623) 4.714 17.639 ( 1.947 3.150 -0.221) 3.710 17.718 ( 0.551 1.358 -3.599) 3.886 17.837 ( 0.122 -0.238 -1.191) 1.220 17.864 ( 0.740 0.559 -0.463) 1.036 17.878 ( 0.175 1.012 -0.331) 1.079 17.882 ( -0.311 -0.280 -0.605) 0.736 17.914 ( 0.411 0.278 2.663) 2.709 17.965 ( -1.288 -0.699 2.256) 2.690 17.990 ( -1.456 -0.027 3.111) 3.435 18.000 ( 1.329 -1.234 2.473) 3.066 18.009 ( -0.322 -0.811 0.765) 1.160 18.133 ( -0.148 0.625 0.352) 0.732 18.193 ( 1.022 0.112 -0.682) 1.234 18.209 ( -0.428 0.342 -1.906) 1.984 27.504 ( -0.411 -0.798 -0.164) 0.912 27.567 ( -1.488 -0.532 -0.331) 1.614 27.592 ( 0.975 -0.925 -0.350) 1.389 27.702 ( 0.997 2.329 -3.914) 4.662 27.771 ( 2.341 4.115 -2.223) 5.230 28.068 ( -1.981 -3.459 -4.503) 6.014 28.399 ( 0.504 -0.689 6.692) 6.746 28.427 ( -0.415 1.374 6.029) 6.197 28.648 ( 0.721 -1.195 3.129) 3.426 28.711 ( 0.492 2.815 1.324) 3.149 29.348 ( -1.761 -3.047 0.738) 3.596 29.690 ( -2.894 -4.825 -2.607) 6.201 29.934 ( -1.114 -2.475 15.835) 16.066 30.315 ( -0.997 -1.356 5.368) 5.626 30.792 ( -5.670 -7.928 3.168) 10.249 31.144 ( 5.288 6.607 -2.602) 8.853 32.673 ( -2.620 -2.739 21.756) 22.083 32.990 ( -0.500 -2.031 7.237) 7.533 36.025 ( -1.635 -1.035 1.164) 2.258 36.077 ( 0.522 -1.319 0.291) 1.448 36.281 ( -2.218 -3.799 -0.968) 4.505 36.568 ( 4.249 7.830 -2.778) 9.332 37.009 ( 2.091 3.522 -13.771) 14.368 37.452 ( -0.682 -1.181 -7.983) 8.099 ======================= Grid point 52 (14/40) ======================= q-point: ( 0.33 0.17 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( -0.638 11.130 8.042) 13.746 1.143 ( 14.156 8.901 -3.778) 17.143 1.442 ( -7.964 -8.493 -5.297) 12.791 1.653 ( -1.737 1.913 -4.035) 4.792 1.939 ( -0.131 3.007 6.255) 6.942 2.119 ( 1.296 4.699 14.411) 15.213 2.137 ( 6.557 -0.895 4.307) 7.896 2.278 ( 3.164 -0.372 13.627) 13.994 2.460 ( -4.714 -1.475 15.799) 16.553 2.636 ( 2.895 4.116 -3.507) 6.133 2.730 ( 5.168 3.624 2.650) 6.846 2.920 ( 0.227 -3.189 1.884) 3.711 2.994 ( -5.584 -4.605 -1.924) 7.489 3.523 ( -2.527 -4.267 4.348) 6.595 3.678 ( -3.477 4.054 -1.062) 5.446 3.720 ( -0.517 -0.512 1.166) 1.375 3.809 ( 2.640 -0.460 -7.744) 8.195 3.974 ( -5.190 0.516 8.883) 10.301 3.994 ( 1.557 -0.607 -2.561) 3.058 4.171 ( 1.860 -0.739 -2.049) 2.864 4.317 ( 1.213 1.055 2.826) 3.252 4.369 ( 3.410 -1.394 -1.593) 4.013 4.381 ( -2.504 1.779 -8.101) 8.664 4.481 ( -1.896 -1.498 0.967) 2.603 4.676 ( 1.190 -5.572 -7.350) 9.300 4.791 ( -0.509 -0.628 -0.937) 1.238 4.849 ( -1.268 3.725 1.982) 4.406 4.961 ( 1.888 -0.446 3.108) 3.664 5.108 ( 0.202 0.796 1.915) 2.084 5.142 ( 1.997 1.105 -0.308) 2.303 5.242 ( -1.056 -1.329 -4.319) 4.641 5.382 ( 0.252 1.253 -2.148) 2.500 5.457 ( 0.810 1.207 10.970) 11.066 5.534 ( -0.443 3.200 -0.973) 3.374 5.642 ( -3.400 -2.568 -1.066) 4.392 5.657 ( -4.901 5.249 -2.372) 7.563 5.889 ( 7.368 -4.391 4.552) 9.711 6.027 ( -3.532 -5.530 0.463) 6.578 6.064 ( -0.460 0.342 3.155) 3.207 6.191 ( 1.251 -5.194 3.512) 6.393 6.341 ( -0.423 1.415 -5.987) 6.166 6.463 ( -0.265 3.299 -1.968) 3.851 12.732 ( -0.132 -0.944 1.766) 2.006 12.823 ( -0.285 1.289 0.744) 1.515 12.864 ( 0.300 -0.394 0.187) 0.529 12.932 ( -0.203 -0.673 0.536) 0.884 13.041 ( 0.403 1.476 0.548) 1.626 13.109 ( -0.095 -1.578 -0.570) 1.681 13.186 ( -0.821 1.471 -0.879) 1.900 13.217 ( 1.232 0.141 -1.359) 1.840 13.233 ( -0.298 -0.454 -1.076) 1.205 13.367 ( 0.148 -0.571 -0.927) 1.099 13.387 ( 0.366 0.451 -0.347) 0.677 13.403 ( -0.606 -0.143 -0.795) 1.010 17.273 ( -0.319 -0.278 -0.432) 0.605 17.347 ( -1.057 1.524 -0.424) 1.902 17.395 ( 0.116 -0.596 -5.149) 5.185 17.432 ( 0.516 -1.925 -2.593) 3.271 17.701 ( 1.307 1.741 -1.299) 2.535 17.738 ( 0.266 0.870 -4.344) 4.439 17.836 ( 0.014 -0.354 -1.345) 1.391 17.864 ( -0.494 -0.882 -0.399) 1.087 17.877 ( -0.114 0.974 -0.338) 1.037 17.900 ( 0.406 1.104 0.967) 1.522 17.924 ( 0.706 -0.252 1.346) 1.541 17.934 ( -1.241 -0.260 2.336) 2.658 17.972 ( -0.189 -0.020 3.314) 3.319 17.989 ( -0.536 -0.675 1.769) 1.968 18.009 ( 0.922 -1.724 2.939) 3.530 18.140 ( -0.603 1.844 0.143) 1.945 18.197 ( -0.533 -0.297 -0.633) 0.879 18.210 ( 1.005 -0.790 -0.840) 1.530 27.503 ( 0.654 0.097 -0.196) 0.689 27.534 ( -0.997 -0.979 -0.138) 1.405 27.596 ( 0.243 -0.606 -0.227) 0.692 27.730 ( -0.880 2.809 -3.275) 4.403 27.863 ( 3.728 2.243 -3.146) 5.369 27.986 ( -2.657 -3.380 -4.702) 6.372 28.381 ( -0.056 -1.725 10.310) 10.454 28.458 ( -0.073 3.544 5.462) 6.512 28.621 ( -0.405 -2.969 4.521) 5.424 28.749 ( 0.756 1.430 0.971) 1.887 29.375 ( 2.575 3.672 -3.971) 5.990 29.569 ( -4.259 -4.166 -4.056) 7.207 29.920 ( 0.547 -0.865 8.743) 8.802 30.280 ( -3.470 3.553 8.735) 10.048 30.669 ( 5.037 -14.184 4.561) 15.728 31.256 ( -2.756 9.650 -3.111) 10.507 32.654 ( -2.133 5.196 13.997) 15.081 32.962 ( 2.033 -5.889 8.285) 10.366 36.004 ( -0.504 0.923 1.220) 1.611 36.054 ( -2.150 0.542 1.115) 2.482 36.238 ( 4.140 -8.531 -1.169) 9.554 36.691 ( -2.510 11.577 -4.133) 12.546 37.034 ( 1.870 -3.595 -7.792) 8.783 37.432 ( -0.358 -0.529 -9.117) 9.139 ======================= Grid point 53 (15/40) ======================= q-point: (-0.50 0.17 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( -9.293 6.264 10.270) 15.201 1.137 ( -15.268 -7.599 -7.225) 18.522 1.436 ( 10.142 2.566 -4.383) 11.343 1.696 ( 4.381 1.924 -5.140) 7.023 1.948 ( -3.748 6.741 4.037) 8.705 1.995 ( -9.425 -7.409 15.760) 19.801 2.214 ( 2.193 -0.506 6.466) 6.846 2.306 ( -4.505 -6.568 13.212) 15.426 2.433 ( 3.640 5.236 15.414) 16.681 2.656 ( -2.249 -1.152 -0.495) 2.575 2.734 ( -8.873 -2.561 0.253) 9.239 2.882 ( 5.100 0.005 1.172) 5.233 3.012 ( 5.256 1.404 -1.044) 5.539 3.524 ( 5.256 -0.022 4.884) 7.175 3.670 ( -1.907 4.024 -1.443) 4.681 3.737 ( 1.778 1.690 1.802) 3.044 3.803 ( -1.604 -3.152 -5.856) 6.841 3.945 ( -0.396 2.953 -0.804) 3.086 4.017 ( 1.605 0.268 4.361) 4.654 4.187 ( 1.200 -2.367 0.212) 2.663 4.316 ( -1.591 -0.714 -6.078) 6.323 4.329 ( -2.822 0.269 -1.255) 3.100 4.417 ( 2.608 -0.869 3.419) 4.387 4.478 ( 0.774 1.479 -3.322) 3.718 4.664 ( 3.292 -3.311 -8.569) 9.759 4.794 ( 0.900 0.094 -0.293) 0.951 4.870 ( -0.486 2.707 2.185) 3.513 4.946 ( -1.869 -2.107 2.778) 3.956 5.090 ( -1.997 0.504 1.410) 2.497 5.143 ( -1.516 -0.685 1.561) 2.281 5.279 ( 4.431 -1.966 -5.185) 7.098 5.368 ( -2.267 1.057 -3.962) 4.685 5.423 ( -3.631 2.784 6.549) 7.989 5.573 ( -2.717 -1.643 4.591) 5.582 5.625 ( 4.135 1.389 -4.456) 6.235 5.668 ( -0.827 9.416 4.300) 10.384 5.881 ( 0.137 -9.066 0.924) 9.114 6.031 ( 6.440 -0.050 1.504) 6.614 6.075 ( 0.431 0.702 2.565) 2.694 6.174 ( 2.778 -3.333 3.111) 5.339 6.345 ( -0.477 0.730 -5.457) 5.526 6.464 ( -2.690 1.871 -1.867) 3.771 12.732 ( 0.884 -0.358 1.763) 2.004 12.823 ( -0.981 0.889 0.737) 1.516 12.864 ( 0.204 -0.457 0.202) 0.540 12.932 ( 0.695 -0.165 0.544) 0.898 13.041 ( -1.504 0.401 0.535) 1.646 13.109 ( 1.399 -0.703 -0.593) 1.674 13.188 ( -0.745 1.557 -1.024) 2.007 13.214 ( -0.784 -1.068 -0.884) 1.593 13.234 ( 0.483 -0.014 -1.392) 1.474 13.369 ( 0.595 -0.516 -0.839) 1.151 13.385 ( -0.739 0.073 -0.487) 0.888 13.404 ( 0.425 0.389 -0.731) 0.930 17.270 ( 0.096 0.258 -0.402) 0.487 17.354 ( -0.271 1.667 -0.556) 1.778 17.397 ( 0.488 -0.426 -4.726) 4.770 17.427 ( 1.139 -1.488 -2.930) 3.478 17.697 ( -2.294 -0.098 -1.537) 2.763 17.743 ( -0.684 0.006 -4.047) 4.104 17.833 ( 0.041 -0.064 -1.223) 1.226 17.861 ( 0.711 0.135 -0.450) 0.852 17.879 ( -0.592 0.344 -0.093) 0.691 17.901 ( -0.896 0.310 0.396) 1.027 17.918 ( -0.224 -0.308 1.624) 1.668 17.944 ( 1.258 0.386 1.987) 2.384 17.979 ( 0.256 0.566 3.493) 3.548 17.986 ( 0.857 0.026 2.124) 2.290 18.001 ( 0.480 -1.884 2.676) 3.308 18.143 ( -1.016 1.409 0.208) 1.750 18.192 ( 0.088 0.010 -0.465) 0.473 18.213 ( 0.468 -0.995 -1.059) 1.527 27.502 ( -0.403 -0.411 -0.123) 0.588 27.540 ( 1.767 0.164 -0.324) 1.804 27.590 ( -0.238 -0.314 -0.137) 0.418 27.731 ( -1.843 2.080 -3.058) 4.132 27.865 ( -3.772 -2.151 -3.408) 5.519 27.985 ( 4.273 0.649 -4.628) 6.332 28.378 ( 1.147 -0.642 9.874) 9.961 28.465 ( -2.472 1.631 6.399) 7.051 28.612 ( 2.023 -0.924 3.416) 4.076 28.755 ( -1.023 -0.128 1.593) 1.898 29.375 ( -4.473 -0.414 -3.970) 5.995 29.569 ( 5.798 1.615 -4.030) 7.243 29.917 ( 0.255 -0.823 8.645) 8.688 30.283 ( -1.155 4.707 8.741) 9.995 30.674 ( 10.411 -11.827 4.511) 16.390 31.246 ( -7.949 7.696 -2.880) 11.433 32.666 ( -2.769 4.414 13.806) 14.757 32.954 ( 3.715 -4.781 8.331) 10.298 36.019 ( 0.264 -0.053 1.961) 1.980 36.037 ( -0.304 2.969 0.245) 2.994 36.239 ( 5.274 -7.661 -1.006) 9.355 36.693 ( -8.606 7.896 -4.166) 12.400 37.034 ( 2.149 -3.423 -7.794) 8.780 37.432 ( 0.637 0.046 -9.117) 9.139 ======================= Grid point 58 (16/40) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( -0.000 -0.000 9.022) 9.022 1.279 ( -2.596 -5.192 -6.625) 8.808 1.279 ( 2.596 5.192 -6.625) 8.808 1.657 ( -0.000 -0.000 -5.926) 5.926 2.037 ( -2.308 -4.616 4.476) 6.832 2.037 ( 2.308 4.616 4.476) 6.832 2.191 ( 0.000 -0.000 9.845) 9.845 2.361 ( -2.639 -5.279 17.981) 18.925 2.361 ( 2.639 5.279 17.981) 18.925 2.640 ( -0.000 -0.000 1.005) 1.005 2.866 ( 0.000 0.000 3.927) 3.927 2.886 ( -2.807 -5.614 -1.917) 6.563 2.886 ( 2.807 5.614 -1.917) 6.563 3.477 ( -0.000 -0.000 4.024) 4.024 3.722 ( -0.587 -1.174 2.702) 3.004 3.722 ( 0.587 1.174 2.702) 3.004 3.805 ( -0.000 -0.000 -9.726) 9.726 3.988 ( -0.281 -0.562 3.306) 3.365 3.988 ( 0.281 0.562 3.306) 3.365 4.147 ( -0.000 -0.000 1.911) 1.911 4.352 ( -0.968 -1.937 -1.957) 2.918 4.352 ( 0.968 1.937 -1.957) 2.918 4.359 ( 0.000 -0.000 5.684) 5.684 4.552 ( -2.629 -5.257 -12.488) 13.802 4.552 ( 2.629 5.257 -12.488) 13.802 4.784 ( -0.000 -0.000 -0.739) 0.739 4.919 ( -1.222 -2.443 3.082) 4.119 4.919 ( 1.222 2.443 3.082) 4.119 5.114 ( -0.000 -0.000 3.185) 3.185 5.182 ( -1.418 -2.837 -1.711) 3.604 5.182 ( 1.418 2.837 -1.711) 3.604 5.464 ( -1.456 -2.912 -1.903) 3.771 5.464 ( 1.456 2.912 -1.903) 3.771 5.592 ( -0.355 -0.710 7.240) 7.283 5.592 ( 0.355 0.710 7.240) 7.283 5.699 ( -0.000 -0.000 -10.876) 10.876 5.892 ( -2.592 -5.184 1.859) 6.087 5.892 ( 2.592 5.184 1.859) 6.087 6.101 ( -1.297 -2.595 5.747) 6.438 6.101 ( 1.297 2.595 5.747) 6.438 6.357 ( -0.000 -0.000 -6.661) 6.661 6.501 ( -0.000 -0.000 -2.400) 2.400 12.721 ( -0.000 -0.000 1.784) 1.784 12.849 ( -0.466 -0.932 0.431) 1.128 12.849 ( 0.466 0.932 0.431) 1.128 12.924 ( -0.000 -0.000 0.550) 0.550 13.075 ( -0.750 -1.500 0.265) 1.698 13.075 ( 0.750 1.500 0.265) 1.698 13.214 ( -0.322 -0.644 -1.006) 1.237 13.214 ( 0.322 0.644 -1.006) 1.237 13.221 ( -0.000 0.000 -1.718) 1.718 13.358 ( -0.000 -0.000 -1.086) 1.086 13.398 ( -0.205 -0.409 -0.591) 0.748 13.398 ( 0.205 0.409 -0.591) 0.748 17.273 ( -0.000 -0.000 -0.532) 0.532 17.386 ( -0.885 -1.769 -1.353) 2.396 17.386 ( 0.885 1.769 -1.353) 2.396 17.389 ( -0.000 0.000 -5.070) 5.070 17.734 ( -0.595 -1.191 -3.075) 3.350 17.734 ( 0.595 1.191 -3.075) 3.350 17.843 ( -0.398 -0.797 -0.962) 1.311 17.843 ( 0.398 0.797 -0.962) 1.311 17.890 ( -0.000 -0.000 -0.567) 0.567 17.917 ( -0.000 -0.000 2.941) 2.941 17.925 ( -0.165 -0.330 0.644) 0.742 17.925 ( 0.165 0.330 0.644) 0.742 17.976 ( -0.206 -0.412 3.462) 3.493 17.976 ( 0.206 0.412 3.462) 3.493 17.985 ( -0.000 -0.000 2.156) 2.156 18.179 ( -0.715 -1.430 -0.277) 1.622 18.179 ( 0.715 1.430 -0.277) 1.622 18.198 ( 0.000 -0.000 -0.356) 0.356 27.514 ( -0.414 -0.828 -0.228) 0.953 27.514 ( 0.414 0.828 -0.228) 0.953 27.590 ( -0.000 -0.000 0.163) 0.163 27.766 ( -0.000 -0.000 -3.339) 3.339 27.916 ( -1.341 -2.682 -4.041) 5.032 27.916 ( 1.341 2.682 -4.041) 5.032 28.362 ( -0.000 -0.000 10.683) 10.683 28.541 ( -1.843 -3.685 5.674) 7.012 28.541 ( 1.843 3.685 5.674) 7.012 28.767 ( -0.000 -0.000 -0.295) 0.295 29.472 ( -2.258 -4.516 -4.379) 6.684 29.472 ( 2.258 4.516 -4.379) 6.684 29.909 ( -0.000 -0.000 5.619) 5.619 30.416 ( -4.236 -8.472 8.056) 12.434 30.416 ( 4.236 8.472 8.056) 12.434 31.363 ( -0.000 -0.000 -4.052) 4.052 32.805 ( -3.625 -7.249 10.518) 13.278 32.805 ( 3.625 7.249 10.518) 13.278 36.021 ( -0.000 -0.000 2.205) 2.205 36.100 ( -2.076 -4.153 -0.222) 4.648 36.100 ( 2.076 4.153 -0.222) 4.648 36.905 ( -3.822 -7.643 -5.637) 10.237 36.905 ( 3.822 7.643 -5.637) 10.237 37.426 ( 0.000 -0.000 -9.408) 9.408 ======================= Grid point 86 (17/40) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 0.000 0.000 22.943) 22.943 1.040 ( 0.000 0.000 22.943) 22.943 1.576 ( -0.000 0.000 -1.239) 1.239 1.576 ( 0.000 -0.000 -1.239) 1.239 1.911 ( -0.000 0.000 44.652) 44.652 2.259 ( 0.000 0.000 3.165) 3.165 2.259 ( 0.000 0.000 3.165) 3.165 2.286 ( 0.000 -0.000 5.892) 5.892 2.286 ( 0.000 -0.000 5.892) 5.892 2.324 ( 0.000 -0.000 -1.277) 1.277 2.787 ( -0.000 0.000 18.498) 18.498 3.074 ( 0.000 -0.000 -3.959) 3.959 3.074 ( 0.000 0.000 -3.959) 3.959 3.469 ( 0.000 0.000 -4.091) 4.091 3.469 ( 0.000 0.000 -4.091) 4.091 3.639 ( 0.000 0.000 -17.005) 17.005 4.019 ( 0.000 0.000 2.251) 2.251 4.033 ( 0.000 -0.000 -5.268) 5.268 4.033 ( 0.000 0.000 -5.268) 5.268 4.181 ( 0.000 0.000 4.461) 4.461 4.181 ( 0.000 0.000 4.461) 4.461 4.562 ( -0.000 -0.000 10.687) 10.687 4.665 ( 0.000 0.000 2.299) 2.299 4.665 ( -0.000 0.000 2.299) 2.299 4.693 ( 0.000 -0.000 -10.965) 10.965 4.693 ( 0.000 -0.000 -10.965) 10.965 4.814 ( 0.000 0.000 -3.658) 3.658 4.957 ( 0.000 0.000 6.307) 6.307 5.066 ( 0.000 0.000 1.250) 1.250 5.066 ( 0.000 0.000 1.250) 1.250 5.241 ( 0.000 0.000 1.932) 1.932 5.459 ( 0.000 0.000 5.300) 5.300 5.566 ( -0.000 0.000 12.520) 12.520 5.566 ( -0.000 0.000 12.520) 12.520 5.800 ( 0.000 0.000 0.557) 0.557 5.804 ( 0.000 -0.000 -10.673) 10.673 5.804 ( 0.000 0.000 -10.673) 10.673 5.886 ( 0.000 0.000 -6.368) 6.368 5.984 ( 0.000 0.000 -7.867) 7.867 6.443 ( 0.000 0.000 -3.920) 3.920 6.457 ( 0.000 0.000 0.544) 0.544 6.457 ( -0.000 0.000 0.544) 0.544 12.822 ( -0.000 0.000 2.045) 2.045 12.822 ( 0.000 -0.000 2.045) 2.045 12.890 ( -0.000 0.000 -0.281) 0.281 12.971 ( 0.000 0.000 -0.629) 0.629 12.971 ( 0.000 0.000 -0.629) 0.629 13.095 ( 0.000 0.000 -4.628) 4.628 13.182 ( 0.000 0.000 0.213) 0.213 13.182 ( 0.000 -0.000 0.213) 0.213 13.195 ( -0.000 -0.000 2.073) 2.073 13.365 ( 0.000 -0.000 0.517) 0.517 13.383 ( 0.000 0.000 -2.241) 2.241 13.383 ( -0.000 0.000 -2.241) 2.241 17.349 ( 0.000 0.000 -0.342) 0.342 17.349 ( -0.000 0.000 -0.342) 0.342 17.395 ( 0.000 0.000 -1.595) 1.595 17.395 ( 0.000 -0.000 -1.595) 1.595 17.563 ( 0.000 0.000 1.690) 1.690 17.687 ( 0.000 0.000 1.737) 1.737 17.818 ( -0.000 0.000 -1.206) 1.206 17.818 ( 0.000 0.000 -1.206) 1.206 17.834 ( -0.000 0.000 -0.568) 0.568 17.834 ( 0.000 0.000 -0.568) 0.568 17.871 ( 0.000 0.000 -1.423) 1.423 18.014 ( 0.000 0.000 -1.033) 1.033 18.037 ( -0.000 0.000 1.474) 1.474 18.055 ( 0.000 -0.000 2.131) 2.131 18.055 ( 0.000 0.000 2.131) 2.131 18.130 ( 0.000 0.000 0.147) 0.147 18.167 ( -0.000 0.000 -0.511) 0.511 18.167 ( -0.000 0.000 -0.511) 0.511 27.562 ( 0.000 0.000 -0.548) 0.548 27.562 ( -0.000 0.000 -0.548) 0.548 27.606 ( 0.000 0.000 -0.406) 0.406 27.606 ( 0.000 -0.000 -0.406) 0.406 27.610 ( -0.000 0.000 -0.035) 0.035 28.062 ( -0.000 0.000 -5.752) 5.752 28.456 ( -0.000 0.000 4.230) 4.230 28.456 ( -0.000 0.000 4.230) 4.230 28.687 ( -0.000 0.000 1.789) 1.789 28.687 ( 0.000 0.000 1.789) 1.789 29.569 ( 0.000 0.000 -1.753) 1.753 29.758 ( -0.000 0.000 -3.063) 3.063 30.451 ( -0.000 0.000 4.906) 4.906 30.451 ( 0.000 0.000 4.906) 4.906 30.915 ( 0.000 0.000 -2.958) 2.958 30.915 ( 0.000 0.000 -2.958) 2.958 33.192 ( 0.000 -0.000 10.597) 10.597 33.648 ( 0.000 -0.000 3.392) 3.392 36.105 ( -0.000 0.000 0.465) 0.465 36.105 ( 0.000 0.000 0.465) 0.465 36.332 ( 0.000 0.000 -2.859) 2.859 36.332 ( 0.000 0.000 -2.859) 2.859 36.353 ( 0.000 0.000 1.093) 1.093 37.301 ( 0.000 0.000 -11.545) 11.545 ======================= Grid point 87 (18/40) ======================= q-point: ( 0.17 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( -4.964 -3.654 21.910) 22.761 1.047 ( 0.897 1.650 20.341) 20.427 1.614 ( 1.388 -0.088 0.190) 1.403 1.635 ( 3.158 1.796 0.154) 3.636 2.043 ( 6.431 4.731 24.412) 25.685 2.181 ( -5.371 1.198 10.454) 11.814 2.224 ( 2.454 -4.010 5.163) 6.983 2.328 ( 3.482 1.723 4.622) 6.038 2.407 ( 4.415 5.325 3.135) 7.595 2.414 ( 9.184 3.484 6.338) 11.690 2.839 ( 3.695 2.106 19.020) 19.490 3.044 ( -2.091 -1.390 -2.825) 3.780 3.100 ( 1.145 0.952 -2.815) 3.184 3.486 ( 1.254 0.287 -4.975) 5.139 3.532 ( 4.606 3.174 -4.564) 7.220 3.642 ( 0.424 0.072 -14.245) 14.252 3.916 ( -3.295 -1.966 -0.549) 3.876 3.964 ( -4.222 -2.589 -2.257) 5.443 4.047 ( -3.847 -1.325 1.644) 4.388 4.152 ( -2.350 -2.405 1.216) 3.575 4.241 ( 5.074 3.144 -0.663) 6.006 4.503 ( -4.071 -2.021 7.511) 8.780 4.567 ( -7.539 -4.642 2.971) 9.338 4.644 ( -2.718 -0.393 -8.456) 8.891 4.713 ( 2.158 -0.542 -4.149) 4.708 4.730 ( 3.939 3.047 -2.893) 5.759 4.841 ( -6.327 -3.828 4.869) 8.854 4.877 ( 2.263 1.273 -0.967) 2.771 5.053 ( 0.369 0.150 -0.855) 0.943 5.089 ( 1.508 1.103 2.487) 3.111 5.340 ( 3.766 2.488 -0.173) 4.517 5.441 ( -5.909 -5.169 5.043) 9.330 5.478 ( -0.654 -0.161 4.732) 4.779 5.540 ( -3.426 2.125 6.521) 7.666 5.641 ( -3.688 -5.730 -1.510) 6.980 5.757 ( -1.267 -0.929 -4.877) 5.124 5.910 ( 3.165 3.132 -6.238) 7.664 6.023 ( 2.557 1.784 -2.583) 4.049 6.031 ( 7.006 3.375 -6.127) 9.900 6.334 ( -7.724 -4.369 1.406) 8.984 6.427 ( -2.366 -1.390 0.270) 2.757 6.436 ( -1.556 -0.974 0.938) 2.061 12.814 ( -0.627 -0.372 2.317) 2.429 12.826 ( 0.215 0.139 1.812) 1.830 12.878 ( -0.711 -0.415 -0.107) 0.830 12.966 ( -0.349 -0.217 -0.204) 0.459 12.989 ( 1.333 0.783 -0.224) 1.562 13.093 ( -0.046 -0.021 -3.776) 3.776 13.176 ( -0.620 -0.129 0.144) 0.649 13.190 ( 0.613 -0.463 0.153) 0.783 13.196 ( 0.333 0.782 0.770) 1.147 13.363 ( -0.177 -0.158 0.112) 0.262 13.377 ( -0.491 -0.177 -2.081) 2.145 13.384 ( 0.035 -0.035 -2.062) 2.062 17.317 ( -2.049 -1.212 -0.214) 2.390 17.343 ( -0.887 -0.034 -0.486) 1.011 17.363 ( -1.398 -1.533 -1.791) 2.741 17.396 ( -0.146 0.194 -1.806) 1.822 17.597 ( 2.340 1.389 1.149) 2.954 17.666 ( -0.731 -0.485 -0.423) 0.973 17.819 ( -0.049 0.311 -1.166) 1.208 17.825 ( 0.736 0.164 -0.891) 1.167 17.851 ( 1.199 0.650 -0.569) 1.477 17.865 ( 0.240 0.133 -1.546) 1.570 17.927 ( 4.044 2.362 0.839) 4.758 18.002 ( -1.186 -0.771 -0.681) 1.570 18.031 ( -0.835 -0.562 1.392) 1.718 18.037 ( 0.028 0.170 1.472) 1.482 18.051 ( 0.068 -0.022 1.973) 1.974 18.136 ( -0.430 -0.017 0.331) 0.542 18.169 ( 0.735 -0.481 -0.766) 1.166 18.176 ( 0.383 0.933 -0.396) 1.084 27.526 ( -1.514 -0.866 0.280) 1.767 27.567 ( 0.440 0.034 -0.339) 0.556 27.595 ( -1.091 -0.039 -0.384) 1.157 27.622 ( 1.317 0.283 -0.892) 1.616 27.667 ( 3.282 1.995 -1.278) 4.048 28.024 ( -2.769 -1.598 -5.457) 6.324 28.472 ( 1.239 0.801 4.481) 4.717 28.517 ( 4.195 2.259 4.738) 6.720 28.682 ( -0.592 0.132 1.793) 1.893 28.711 ( 2.256 0.904 1.668) 2.947 29.480 ( -6.646 -3.829 -0.312) 7.676 29.708 ( -4.082 -2.381 -3.493) 5.877 30.325 ( -7.652 -4.284 9.366) 12.830 30.438 ( -0.916 -0.634 5.418) 5.531 30.922 ( 1.116 -0.487 -2.740) 2.998 30.953 ( 1.413 1.953 -2.997) 3.846 33.191 ( -0.534 -0.406 11.036) 11.057 33.363 ( -15.784 -9.033 16.860) 24.799 36.078 ( -1.361 -1.873 0.807) 2.452 36.098 ( -0.874 0.760 1.468) 1.870 36.341 ( 0.953 -0.125 -3.066) 3.213 36.370 ( 1.043 1.078 -0.529) 1.591 36.550 ( 12.651 7.327 -10.961) 18.272 37.281 ( -1.646 -0.950 -11.709) 11.862 ======================= Grid point 88 (19/40) ======================= q-point: ( 0.33 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 2.963 -0.019 9.335) 9.794 1.138 ( 4.745 6.421 16.025) 17.903 1.561 ( -6.261 -3.018 1.758) 7.169 1.669 ( 2.134 -4.490 2.095) 5.395 2.022 ( -4.784 -0.017 7.229) 8.669 2.206 ( -0.029 4.273 3.887) 5.776 2.279 ( 4.253 1.813 7.285) 8.628 2.496 ( 8.163 -0.881 1.096) 8.283 2.533 ( 7.702 3.360 8.391) 11.875 2.650 ( 7.385 7.730 15.402) 18.749 2.931 ( 3.714 1.451 20.083) 20.476 2.989 ( -1.721 -1.337 -0.550) 2.248 3.093 ( -2.782 -0.029 4.966) 5.693 3.506 ( 0.778 -0.180 -5.840) 5.894 3.619 ( -0.663 1.533 -5.424) 5.675 3.705 ( 7.346 1.011 -2.530) 7.835 3.838 ( -2.966 -1.105 1.622) 3.556 3.904 ( -3.479 1.544 -2.712) 4.673 3.960 ( -0.530 -4.325 -4.251) 6.087 4.081 ( -2.195 1.059 -0.071) 2.439 4.314 ( -1.539 -2.900 -1.670) 3.684 4.350 ( -6.840 -6.349 -1.422) 9.440 4.464 ( 1.310 3.408 6.930) 7.833 4.608 ( -3.239 4.241 -7.362) 9.093 4.692 ( -4.959 -3.101 5.235) 7.849 4.715 ( 0.965 -5.353 -5.478) 7.719 4.854 ( 5.333 2.236 -2.334) 6.236 4.902 ( -0.597 0.801 2.320) 2.526 5.090 ( 3.185 0.384 -3.550) 4.785 5.123 ( 0.414 1.504 2.529) 2.971 5.270 ( -4.945 -4.160 -0.280) 6.468 5.331 ( -5.891 0.524 -3.180) 6.715 5.430 ( -2.910 -0.886 -0.864) 3.162 5.546 ( -1.294 -1.250 -2.189) 2.833 5.591 ( 3.574 0.119 4.688) 5.896 5.782 ( 5.103 -1.008 3.506) 6.273 5.991 ( 0.635 5.929 -4.474) 7.455 6.072 ( 1.341 -0.348 0.921) 1.664 6.139 ( -7.187 -4.434 4.099) 9.387 6.160 ( 3.408 2.083 -3.218) 5.129 6.359 ( -2.166 -2.226 0.174) 3.110 6.392 ( -2.003 -0.847 0.466) 2.224 12.798 ( -0.580 -0.355 2.831) 2.912 12.829 ( -0.040 0.038 1.333) 1.334 12.867 ( -0.116 -0.106 -0.209) 0.261 12.957 ( -0.343 -0.250 0.587) 0.725 13.029 ( 1.825 1.088 0.584) 2.203 13.093 ( -0.069 -0.001 -2.300) 2.301 13.160 ( -0.824 -0.209 -0.435) 0.955 13.194 ( 0.528 -0.598 -0.728) 1.080 13.213 ( 0.169 0.752 -0.332) 0.839 13.355 ( -0.082 -0.756 -1.608) 1.779 13.367 ( -0.611 0.630 -1.058) 1.374 13.381 ( -0.086 -0.366 -1.605) 1.648 17.273 ( -1.430 -0.696 -0.425) 1.646 17.313 ( -1.295 -0.372 -2.943) 3.237 17.343 ( 0.091 -0.906 -0.105) 0.916 17.394 ( -0.254 0.311 -2.189) 2.226 17.645 ( 0.582 0.892 -1.367) 1.733 17.668 ( 1.515 0.234 -0.661) 1.670 17.820 ( -0.168 0.258 -0.949) 0.998 17.845 ( 0.876 0.348 -0.400) 1.024 17.863 ( -0.223 -0.162 -1.154) 1.187 17.884 ( 1.311 0.777 -0.218) 1.540 17.962 ( -1.614 0.407 0.490) 1.735 17.972 ( 0.138 -1.364 0.915) 1.649 18.022 ( -0.007 -0.087 1.130) 1.134 18.039 ( -0.125 -0.297 2.336) 2.358 18.080 ( 1.450 1.138 2.253) 2.910 18.121 ( -0.511 -0.103 -0.169) 0.548 18.177 ( 0.766 -0.526 -1.438) 1.712 18.192 ( 0.088 0.840 -0.336) 0.909 27.506 ( -0.100 -0.049 0.542) 0.554 27.559 ( -0.999 -1.133 0.159) 1.519 27.586 ( -0.098 0.898 -0.337) 0.964 27.648 ( 1.111 0.128 -1.309) 1.721 27.753 ( 3.648 2.225 -2.697) 5.053 27.945 ( -3.599 -2.085 -5.038) 6.533 28.512 ( 1.694 1.494 5.158) 5.631 28.594 ( 2.316 -0.878 6.766) 7.205 28.676 ( -1.054 2.304 2.574) 3.612 28.785 ( 3.881 0.992 1.822) 4.400 29.329 ( -3.965 -2.279 0.046) 4.574 29.571 ( -6.759 -3.981 -4.184) 8.891 30.181 ( -3.995 -1.903 11.179) 12.023 30.412 ( -0.853 -0.803 6.758) 6.859 30.944 ( 3.109 -3.042 -2.529) 5.032 30.982 ( -1.646 4.022 -2.190) 4.866 33.044 ( -6.814 -4.635 20.644) 22.228 33.224 ( -0.059 0.531 12.118) 12.130 36.033 ( -1.157 -1.685 1.282) 2.413 36.092 ( -0.774 1.015 3.350) 3.585 36.357 ( 0.942 -0.404 -3.369) 3.521 36.401 ( 0.905 0.991 -3.180) 3.451 36.797 ( 7.222 4.212 -12.698) 15.204 37.229 ( -2.361 -1.363 -12.555) 12.848 ======================= Grid point 89 (20/40) ======================= q-point: (-0.50 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 0.000 0.000 0.915) 0.915 1.313 ( 0.000 0.000 11.857) 11.857 1.382 ( 0.000 -0.000 5.177) 5.177 1.654 ( 0.000 0.000 3.065) 3.065 1.978 ( 0.000 0.000 7.177) 7.177 2.223 ( 0.000 0.000 -1.139) 1.139 2.349 ( 0.000 0.000 8.146) 8.146 2.545 ( 0.000 0.000 -1.954) 1.954 2.662 ( 0.000 0.000 8.865) 8.865 2.766 ( 0.000 0.000 13.877) 13.877 2.955 ( 0.000 0.000 1.591) 1.591 3.013 ( 0.000 0.000 14.813) 14.813 3.025 ( 0.000 0.000 17.180) 17.180 3.512 ( 0.000 0.000 -5.998) 5.998 3.610 ( 0.000 0.000 1.699) 1.699 3.811 ( 0.000 0.000 0.720) 0.720 3.816 ( 0.000 -0.000 2.664) 2.664 3.847 ( 0.000 0.000 -3.007) 3.007 3.932 ( 0.000 0.000 -6.856) 6.856 4.137 ( 0.000 0.000 -4.733) 4.733 4.159 ( -0.000 -0.000 -1.343) 1.343 4.289 ( 0.000 0.000 -4.447) 4.447 4.519 ( -0.000 -0.000 5.909) 5.909 4.620 ( 0.000 0.000 4.189) 4.189 4.634 ( 0.000 -0.000 -3.789) 3.789 4.654 ( 0.000 0.000 -8.506) 8.506 4.894 ( 0.000 -0.000 4.218) 4.218 4.932 ( 0.000 0.000 -3.552) 3.552 5.125 ( 0.000 0.000 -0.150) 0.150 5.150 ( 0.000 0.000 -4.582) 4.582 5.197 ( 0.000 0.000 -1.213) 1.213 5.248 ( 0.000 0.000 -1.474) 1.474 5.399 ( 0.000 0.000 -2.137) 2.137 5.517 ( 0.000 -0.000 -2.336) 2.336 5.638 ( 0.000 0.000 2.841) 2.841 5.867 ( 0.000 0.000 11.555) 11.555 5.981 ( -0.000 0.000 -3.304) 3.304 6.068 ( 0.000 0.000 2.077) 2.077 6.081 ( 0.000 -0.000 -0.394) 0.394 6.190 ( 0.000 0.000 -3.299) 3.299 6.337 ( 0.000 0.000 5.778) 5.778 6.359 ( -0.000 0.000 -5.350) 5.350 12.790 ( 0.000 0.000 3.078) 3.078 12.828 ( 0.000 0.000 1.110) 1.110 12.867 ( 0.000 0.000 -0.386) 0.386 12.952 ( 0.000 0.000 0.960) 0.960 13.060 ( 0.000 0.000 1.537) 1.537 13.088 ( 0.000 0.000 -1.728) 1.728 13.150 ( 0.000 0.000 -1.072) 1.072 13.196 ( 0.000 0.000 -1.854) 1.854 13.217 ( 0.000 0.000 -0.149) 0.149 13.349 ( 0.000 0.000 -1.928) 1.928 13.367 ( 0.000 0.000 -1.654) 1.654 13.376 ( 0.000 0.000 -0.872) 0.872 17.256 ( 0.000 0.000 -0.548) 0.548 17.299 ( 0.000 0.000 -3.524) 3.524 17.339 ( 0.000 0.000 0.242) 0.242 17.394 ( 0.000 0.000 -2.371) 2.371 17.651 ( 0.000 0.000 -2.884) 2.884 17.691 ( 0.000 0.000 -0.474) 0.474 17.820 ( 0.000 -0.000 -0.677) 0.677 17.852 ( 0.000 0.000 -0.241) 0.241 17.862 ( 0.000 0.000 -0.686) 0.686 17.903 ( 0.000 0.000 -0.286) 0.286 17.950 ( 0.000 -0.000 0.008) 0.008 17.960 ( 0.000 0.000 1.253) 1.253 18.026 ( 0.000 0.000 2.154) 2.154 18.030 ( 0.000 0.000 1.670) 1.670 18.098 ( 0.000 0.000 2.832) 2.832 18.118 ( 0.000 0.000 0.210) 0.210 18.186 ( -0.000 0.000 -0.513) 0.513 18.195 ( 0.000 0.000 -1.645) 1.645 27.512 ( -0.000 -0.000 0.336) 0.336 27.535 ( 0.000 0.000 0.500) 0.500 27.591 ( 0.000 0.000 -0.158) 0.158 27.659 ( 0.000 0.000 -1.353) 1.353 27.828 ( 0.000 0.000 -3.559) 3.559 27.871 ( -0.000 -0.000 -4.620) 4.620 28.544 ( 0.000 0.000 6.071) 6.071 28.596 ( 0.000 -0.000 5.497) 5.497 28.686 ( 0.000 0.000 5.331) 5.331 28.827 ( 0.000 0.000 2.988) 2.988 29.312 ( 0.000 0.000 -2.675) 2.675 29.451 ( 0.000 0.000 -4.039) 4.039 30.137 ( 0.000 0.000 10.714) 10.714 30.399 ( 0.000 0.000 7.551) 7.551 30.960 ( 0.000 -0.000 -2.700) 2.700 30.985 ( 0.000 0.000 -1.649) 1.649 32.962 ( 0.000 0.000 20.250) 20.250 33.230 ( 0.000 0.000 11.748) 11.748 36.012 ( 0.000 0.000 1.499) 1.499 36.091 ( 0.000 0.000 4.215) 4.215 36.363 ( 0.000 -0.000 -3.462) 3.462 36.415 ( 0.000 0.000 -4.473) 4.473 36.888 ( 0.000 0.000 -11.028) 11.028 37.193 ( 0.000 0.000 -13.654) 13.654 ======================= Grid point 94 (21/40) ======================= q-point: ( 0.17 0.17 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( -0.189 3.043 14.549) 14.865 1.091 ( 4.835 2.437 16.024) 16.914 1.598 ( -0.656 -4.240 3.570) 5.582 1.658 ( -4.595 2.407 -1.768) 5.480 2.077 ( -0.572 -5.525 4.906) 7.411 2.141 ( 4.687 1.843 11.292) 12.364 2.309 ( 1.317 3.696 7.373) 8.352 2.427 ( 0.318 7.767 0.235) 7.777 2.468 ( 4.377 9.047 12.803) 16.276 2.608 ( 7.154 8.432 10.825) 15.474 2.906 ( 1.641 3.556 19.869) 20.252 2.993 ( -1.885 -2.919 -0.100) 3.476 3.111 ( 0.328 -1.246 1.275) 1.813 3.522 ( 0.444 2.771 -6.846) 7.398 3.601 ( 3.435 0.745 -4.617) 5.803 3.660 ( -0.584 4.008 -6.143) 7.358 3.859 ( -2.581 -4.890 1.781) 5.809 3.919 ( 1.246 -1.817 -1.384) 2.602 3.955 ( -2.423 -0.540 -3.882) 4.608 4.171 ( 0.666 -3.111 -0.741) 3.267 4.267 ( -1.880 4.354 -3.159) 5.698 4.414 ( -4.679 -8.674 1.161) 9.924 4.439 ( -0.981 -4.066 7.781) 8.834 4.603 ( 0.495 -5.424 -5.945) 8.063 4.705 ( -2.086 -1.824 -0.443) 2.806 4.747 ( -3.280 -0.677 -0.164) 3.353 4.821 ( 2.587 4.687 -0.840) 5.419 4.922 ( 1.808 2.441 0.498) 3.078 5.053 ( -0.081 0.664 -2.900) 2.976 5.127 ( 1.694 1.969 2.970) 3.945 5.301 ( -4.037 -5.923 -0.649) 7.197 5.398 ( 1.795 -2.008 0.336) 2.714 5.437 ( -1.707 -6.574 -0.224) 6.795 5.484 ( -1.078 1.630 -2.071) 2.848 5.650 ( -0.358 1.765 4.254) 4.620 5.734 ( -2.034 2.846 -2.062) 4.060 5.960 ( 3.847 -0.346 -1.846) 4.281 6.069 ( 0.829 2.641 1.019) 2.950 6.127 ( 2.246 3.693 -5.606) 7.079 6.197 ( -3.939 -6.804 4.542) 9.080 6.376 ( -2.041 -2.675 0.522) 3.405 6.408 ( -0.858 -1.563 0.104) 1.786 12.798 ( -0.565 -0.955 2.697) 2.917 12.834 ( 0.318 0.462 1.387) 1.496 12.868 ( -0.259 -0.387 -0.089) 0.474 12.958 ( -0.329 -0.491 0.448) 0.741 13.017 ( 1.096 1.841 0.284) 2.162 13.093 ( 0.041 0.020 -2.582) 2.582 13.172 ( 0.344 -0.590 -0.854) 1.094 13.187 ( -0.975 0.510 0.424) 1.179 13.209 ( 0.725 0.220 -0.447) 0.879 13.355 ( -0.785 -0.612 -1.348) 1.676 13.368 ( 0.298 -0.413 -1.200) 1.304 13.385 ( -0.089 0.082 -1.673) 1.677 17.283 ( -0.860 -1.658 -0.391) 1.909 17.323 ( -0.277 -1.568 -2.347) 2.836 17.348 ( -1.126 0.295 -0.838) 1.434 17.391 ( 0.189 -0.670 -1.812) 1.941 17.639 ( 1.605 1.837 0.373) 2.468 17.661 ( -0.331 0.504 -1.702) 1.806 17.813 ( 0.120 -0.229 -0.966) 1.000 17.848 ( 0.599 1.147 -0.714) 1.478 17.864 ( -0.130 -0.207 -1.275) 1.298 17.877 ( 0.905 1.617 -0.189) 1.863 17.953 ( -0.153 -0.886 0.877) 1.256 17.992 ( -0.538 0.013 0.246) 0.592 18.025 ( -0.298 -0.184 1.201) 1.251 18.040 ( -0.301 -0.416 2.118) 2.179 18.053 ( 0.873 1.038 2.057) 2.463 18.139 ( 0.713 0.010 -0.368) 0.803 18.166 ( -0.817 0.651 -0.835) 1.337 18.191 ( 0.712 0.234 -0.408) 0.853 27.506 ( -0.373 -0.652 0.532) 0.921 27.564 ( -0.988 -0.645 0.021) 1.180 27.586 ( 0.777 -0.361 -0.219) 0.884 27.651 ( 0.626 2.005 -1.528) 2.598 27.723 ( 1.925 3.048 -2.192) 4.219 27.968 ( -2.018 -3.490 -5.171) 6.557 28.508 ( 1.850 2.301 4.949) 5.763 28.570 ( -0.045 2.389 6.488) 6.914 28.698 ( 3.125 -0.200 1.857) 3.641 28.744 ( -0.501 3.219 1.688) 3.669 29.359 ( -3.391 -5.901 0.476) 6.823 29.620 ( -3.470 -5.859 -4.175) 7.987 30.200 ( -3.114 -6.008 11.058) 12.965 30.439 ( 0.083 0.594 6.228) 6.257 30.834 ( -3.516 -4.967 0.448) 6.102 31.067 ( 4.021 5.672 -4.964) 8.543 33.134 ( -6.388 -7.971 21.010) 23.361 33.187 ( 0.711 -1.672 11.650) 11.790 36.055 ( -1.894 -0.223 1.575) 2.473 36.095 ( 1.695 -1.222 1.860) 2.797 36.261 ( -2.496 -3.198 -0.857) 4.146 36.497 ( 3.372 5.912 -3.899) 7.844 36.721 ( 4.440 7.583 -13.448) 16.064 37.244 ( -1.369 -2.371 -12.233) 12.536 ======================= Grid point 95 (22/40) ======================= q-point: ( 0.33 0.17 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 0.704 8.565 3.326) 9.215 1.254 ( 8.999 3.147 10.281) 14.021 1.435 ( -8.886 -8.717 4.157) 13.124 1.617 ( -0.372 1.185 2.758) 3.024 2.030 ( -0.765 -0.174 4.058) 4.133 2.178 ( 0.638 -5.152 0.782) 5.250 2.361 ( -0.478 4.023 9.639) 10.455 2.563 ( 4.564 7.453 1.726) 8.908 2.635 ( 3.475 5.640 9.193) 11.331 2.760 ( 1.584 1.248 11.971) 12.140 2.929 ( 0.614 -2.017 1.729) 2.726 2.976 ( 1.764 1.001 20.259) 20.361 3.061 ( -2.716 -3.480 11.078) 11.925 3.551 ( -1.099 3.585 -7.724) 8.586 3.613 ( -0.428 -1.226 3.001) 3.270 3.723 ( 3.055 1.286 -1.950) 3.845 3.796 ( 0.223 -2.419 2.465) 3.460 3.906 ( -0.166 1.457 -5.350) 5.548 4.016 ( -0.167 7.528 -7.847) 10.875 4.112 ( -1.337 -1.695 0.366) 2.190 4.216 ( -7.120 -4.580 -6.204) 10.496 4.274 ( 1.026 -0.294 -1.600) 1.924 4.468 ( 5.008 -1.102 7.062) 8.727 4.526 ( -0.402 -8.391 -6.337) 10.523 4.612 ( -2.743 -5.598 6.970) 9.351 4.733 ( -0.477 3.380 -4.986) 6.043 4.883 ( -0.272 2.867 0.799) 2.989 4.985 ( 0.561 2.938 0.742) 3.082 5.079 ( 2.098 1.365 -5.018) 5.607 5.170 ( 0.238 2.017 2.917) 3.554 5.203 ( -1.851 -1.609 -0.643) 2.535 5.318 ( -4.712 -3.063 -5.241) 7.684 5.425 ( 3.214 -1.569 -1.490) 3.875 5.435 ( -2.620 -2.536 -7.962) 8.758 5.688 ( -0.869 5.192 3.608) 6.382 5.774 ( 4.762 0.347 5.674) 7.415 5.995 ( 1.308 -5.779 4.549) 7.470 6.022 ( -2.071 -4.257 -0.516) 4.762 6.132 ( -1.987 4.554 1.569) 5.211 6.202 ( 1.754 1.286 -2.769) 3.521 6.311 ( -1.111 -2.391 4.451) 5.173 6.392 ( -0.821 1.030 -4.390) 4.583 12.782 ( -0.038 -0.840 3.023) 3.138 12.841 ( -0.350 0.837 0.918) 1.290 12.864 ( 0.146 -0.237 -0.195) 0.340 12.949 ( -0.064 -0.423 1.084) 1.166 13.057 ( 1.019 1.463 0.761) 1.939 13.092 ( -0.296 -0.213 -1.029) 1.092 13.165 ( -0.989 0.614 -1.241) 1.702 13.186 ( 0.682 -0.031 -1.290) 1.460 13.214 ( 0.060 -0.601 -0.400) 0.725 13.336 ( -0.011 -0.983 -2.171) 2.383 13.374 ( 0.288 0.130 -1.015) 1.063 13.380 ( -0.504 0.219 -1.413) 1.516 17.260 ( -0.457 -0.444 -0.880) 1.086 17.304 ( -0.474 -0.381 -3.225) 3.282 17.340 ( -0.136 0.576 -0.217) 0.631 17.385 ( 0.211 -1.135 -1.976) 2.289 17.660 ( -0.358 0.684 -2.400) 2.521 17.682 ( 1.108 0.697 -0.818) 1.544 17.816 ( 0.216 0.002 -0.658) 0.693 17.853 ( -0.212 -0.873 -0.785) 1.193 17.867 ( 0.056 1.162 -0.266) 1.194 17.909 ( 0.240 1.415 -0.127) 1.441 17.939 ( 0.424 -0.968 -0.016) 1.057 17.973 ( -1.133 -0.140 1.107) 1.590 18.025 ( 0.228 0.219 1.778) 1.806 18.029 ( -0.270 -0.179 2.180) 2.204 18.067 ( 0.757 -1.576 2.415) 2.981 18.147 ( -0.649 1.674 0.557) 1.880 18.174 ( 0.786 0.093 -1.482) 1.680 18.196 ( -0.002 -0.417 -0.593) 0.725 27.505 ( 0.480 0.066 0.456) 0.665 27.536 ( -0.731 -1.119 0.324) 1.375 27.594 ( 0.081 0.136 0.135) 0.208 27.679 ( -0.319 2.343 -1.765) 2.951 27.795 ( 3.112 1.668 -3.330) 4.853 27.888 ( -2.613 -3.082 -4.665) 6.172 28.567 ( -1.357 1.524 6.975) 7.268 28.579 ( 2.676 2.209 6.009) 6.939 28.716 ( -2.469 -0.294 4.560) 5.194 28.778 ( 3.293 -1.103 1.787) 3.906 29.310 ( 0.891 1.363 -2.336) 2.847 29.480 ( -4.612 -4.611 -4.522) 7.935 30.116 ( -0.487 -3.513 10.660) 11.235 30.449 ( -1.837 4.042 7.219) 8.475 30.749 ( 3.305 -9.882 2.610) 10.742 31.162 ( -1.636 7.382 -6.176) 9.763 33.009 ( -3.669 1.421 19.343) 19.740 33.182 ( 2.031 -4.146 12.713) 13.525 36.032 ( -1.144 1.564 1.536) 2.472 36.101 ( -0.667 -0.142 3.774) 3.835 36.210 ( 3.039 -6.938 -1.407) 7.704 36.583 ( -2.943 9.549 -6.139) 11.727 36.836 ( 4.013 -0.903 -11.074) 11.813 37.197 ( -1.075 -1.438 -13.509) 13.628 ======================= Grid point 96 (23/40) ======================= q-point: (-0.50 0.17 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( -6.796 4.206 1.879) 8.210 1.189 ( -7.540 -4.512 10.808) 13.929 1.452 ( 9.429 1.410 5.136) 10.830 1.663 ( 3.181 0.006 2.763) 4.213 2.023 ( -1.090 1.251 3.838) 4.181 2.141 ( 1.749 -2.780 1.626) 3.665 2.355 ( -3.713 2.797 8.267) 9.485 2.609 ( -5.629 -2.224 4.087) 7.303 2.648 ( -5.835 -0.125 4.524) 7.384 2.729 ( -3.629 0.412 14.090) 14.555 2.934 ( 3.000 -1.943 2.612) 4.427 2.979 ( -2.606 -1.577 21.878) 22.089 3.047 ( 3.494 1.720 9.519) 10.285 3.552 ( -1.922 2.770 -7.030) 7.797 3.604 ( -0.161 -0.320 0.803) 0.879 3.763 ( -0.146 -3.386 1.383) 3.660 3.784 ( 1.800 -1.287 -1.385) 2.611 3.889 ( -3.485 2.383 -2.185) 4.754 4.038 ( -4.256 4.408 -8.941) 10.839 4.070 ( -0.165 -0.241 -2.667) 2.683 4.221 ( 8.244 3.098 -1.084) 8.873 4.346 ( 4.112 2.327 0.536) 4.755 4.407 ( -2.740 -8.462 -4.314) 9.885 4.513 ( 2.706 -1.821 -0.288) 3.274 4.610 ( 5.940 -0.388 7.322) 9.436 4.757 ( 0.193 0.347 -3.971) 3.991 4.895 ( -1.724 1.907 -0.483) 2.615 4.967 ( -3.628 0.946 1.582) 4.070 5.103 ( -1.747 -1.901 -4.405) 5.106 5.161 ( -2.258 1.170 2.205) 3.366 5.204 ( 2.879 0.732 -2.247) 3.725 5.287 ( 2.154 3.446 -1.654) 4.388 5.389 ( 0.809 -1.338 -6.720) 6.899 5.484 ( 4.011 -1.394 -4.406) 6.120 5.679 ( -4.010 2.217 5.191) 6.924 5.858 ( -0.485 -8.551 -1.085) 8.633 5.900 ( 1.602 3.442 9.051) 9.815 6.035 ( 4.435 -1.070 -0.165) 4.566 6.147 ( -2.283 3.288 1.925) 4.442 6.186 ( -1.725 -0.861 -2.743) 3.352 6.326 ( 3.181 -0.925 5.312) 6.261 6.389 ( -0.777 1.514 -5.469) 5.727 12.782 ( 0.755 -0.391 3.036) 3.152 12.840 ( -0.586 0.720 0.888) 1.285 12.864 ( 0.159 -0.238 -0.193) 0.346 12.949 ( 0.434 -0.170 1.085) 1.181 13.057 ( -1.813 -0.148 0.941) 2.048 13.091 ( 0.318 0.170 -1.155) 1.210 13.161 ( -0.257 0.906 -1.612) 1.867 13.201 ( 0.351 -0.763 -1.018) 1.320 13.203 ( 0.029 0.067 -0.377) 0.384 13.339 ( 1.150 -0.640 -2.109) 2.486 13.369 ( -0.605 0.258 -1.191) 1.360 13.383 ( 0.150 0.246 -1.262) 1.294 17.259 ( 0.518 0.212 -0.677) 0.879 17.302 ( 0.370 0.229 -3.255) 3.284 17.349 ( 0.152 0.452 -0.486) 0.681 17.380 ( 0.583 -0.842 -1.866) 2.129 17.656 ( -0.816 0.583 -1.974) 2.214 17.687 ( -0.693 -0.565 -1.287) 1.567 17.814 ( -0.280 -0.119 -0.624) 0.694 17.851 ( 0.700 -0.164 -0.659) 0.975 17.870 ( -0.817 0.408 -0.369) 0.985 17.907 ( -1.288 0.529 -0.134) 1.399 17.938 ( 0.310 -0.738 0.150) 0.815 17.975 ( 0.978 0.796 0.843) 1.517 18.023 ( -0.056 0.032 1.689) 1.690 18.039 ( 0.261 0.127 2.233) 2.252 18.059 ( 0.729 -1.476 2.582) 3.062 18.149 ( -1.247 1.175 0.121) 1.718 18.179 ( 0.145 -0.705 -0.681) 0.991 18.190 ( -0.075 -0.015 -1.012) 1.015 27.505 ( -0.290 -0.365 0.514) 0.694 27.537 ( 1.527 -0.009 0.171) 1.536 27.590 ( -0.568 0.152 0.250) 0.639 27.682 ( -1.584 1.366 -1.756) 2.731 27.793 ( -3.058 -1.846 -3.372) 4.912 27.889 ( 3.954 0.701 -4.651) 6.145 28.548 ( -2.050 0.879 6.602) 6.969 28.626 ( -1.462 -1.419 8.218) 8.467 28.669 ( -0.103 2.418 2.127) 3.222 28.799 ( 0.552 -2.579 2.376) 3.550 29.310 ( -1.650 -0.105 -2.336) 2.862 29.480 ( 6.366 1.695 -4.544) 8.003 30.113 ( 3.029 -1.236 10.725) 11.213 30.451 ( -2.390 3.535 7.152) 8.329 30.753 ( 7.326 -8.043 2.536) 11.171 31.157 ( -6.099 5.387 -5.985) 10.101 33.017 ( 1.104 4.002 19.178) 19.622 33.176 ( 2.178 -3.987 12.790) 13.573 36.047 ( -0.075 2.665 0.919) 2.820 36.079 ( -0.479 -0.744 3.895) 3.994 36.218 ( 4.708 -5.743 -0.827) 7.472 36.584 ( -6.765 7.334 -6.248) 11.772 36.836 ( -1.252 -3.936 -11.047) 11.794 37.197 ( 1.783 0.212 -13.510) 13.629 ======================= Grid point 101 (24/40) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( -0.000 0.000 -1.837) 1.837 1.276 ( -1.834 -3.668 6.104) 7.354 1.276 ( 1.834 3.668 6.104) 7.354 1.644 ( -0.000 -0.000 6.718) 6.718 2.061 ( -1.668 -3.335 0.179) 3.733 2.061 ( 1.668 3.335 0.179) 3.733 2.435 ( 0.000 -0.000 11.851) 11.851 2.703 ( -2.458 -4.916 8.488) 10.112 2.703 ( 2.458 4.916 8.488) 10.112 2.710 ( -0.000 -0.000 4.602) 4.602 2.891 ( -0.000 -0.000 1.514) 1.514 3.003 ( -0.681 -1.362 18.127) 18.191 3.003 ( 0.681 1.362 18.127) 18.191 3.590 ( -0.000 -0.000 -5.862) 5.862 3.612 ( -0.000 -0.000 2.700) 2.700 3.749 ( -0.639 -1.278 -0.625) 1.560 3.749 ( 0.639 1.278 -0.625) 1.560 4.002 ( -2.742 -5.484 -3.552) 7.086 4.002 ( 2.742 5.484 -3.552) 7.086 4.151 ( 0.000 -0.000 -0.157) 0.157 4.208 ( -3.161 -6.321 -10.715) 12.836 4.208 ( 3.161 6.321 -10.715) 12.836 4.464 ( -0.903 -1.807 4.231) 4.689 4.464 ( 0.903 1.807 4.231) 4.689 4.499 ( -0.000 -0.000 6.131) 6.131 4.756 ( -0.000 -0.000 -2.141) 2.141 4.958 ( -1.410 -2.819 0.781) 3.248 4.958 ( 1.410 2.819 0.781) 3.248 5.160 ( -1.557 -3.114 -1.869) 3.951 5.160 ( 1.557 3.114 -1.869) 3.951 5.197 ( -0.000 -0.000 4.273) 4.273 5.319 ( -1.937 -3.875 -7.639) 8.782 5.319 ( 1.937 3.875 -7.639) 8.782 5.454 ( -0.000 -0.000 -10.651) 10.651 5.763 ( -1.165 -2.329 6.144) 6.673 5.763 ( 1.165 2.329 6.144) 6.673 5.942 ( -1.209 -2.419 3.271) 4.244 5.942 ( 1.209 2.419 3.271) 4.244 6.192 ( -0.000 -0.000 -9.295) 9.295 6.244 ( -1.772 -3.544 7.274) 8.283 6.244 ( 1.772 3.544 7.274) 8.283 6.410 ( -0.000 -0.000 -6.665) 6.665 12.772 ( -0.000 -0.000 3.143) 3.143 12.856 ( -0.250 -0.501 0.201) 0.595 12.856 ( 0.250 0.501 0.201) 0.595 12.943 ( -0.000 -0.000 1.397) 1.397 13.082 ( -0.350 -0.700 0.272) 0.829 13.082 ( 0.350 0.700 0.272) 0.829 13.176 ( -0.000 -0.000 -2.594) 2.594 13.195 ( -0.304 -0.608 -0.519) 0.855 13.195 ( 0.304 0.608 -0.519) 0.855 13.323 ( -0.000 -0.000 -2.415) 2.415 13.380 ( -0.142 -0.284 -1.221) 1.262 13.380 ( 0.142 0.284 -1.221) 1.262 17.256 ( -0.000 -0.000 -1.181) 1.181 17.301 ( -0.000 -0.000 -3.134) 3.134 17.359 ( -0.462 -0.923 -1.138) 1.537 17.359 ( 0.462 0.923 -1.138) 1.537 17.679 ( -0.405 -0.811 -1.943) 2.144 17.679 ( 0.405 0.811 -1.943) 2.144 17.830 ( -0.506 -1.012 -0.517) 1.244 17.830 ( 0.506 1.012 -0.517) 1.244 17.880 ( -0.000 -0.000 -0.101) 0.101 17.930 ( -0.173 -0.346 -0.336) 0.512 17.930 ( 0.173 0.346 -0.336) 0.512 17.964 ( -0.000 -0.000 1.325) 1.325 18.028 ( -0.000 -0.000 1.953) 1.953 18.038 ( -0.338 -0.677 2.531) 2.641 18.038 ( 0.338 0.677 2.531) 2.641 18.172 ( -0.248 -0.495 -0.359) 0.660 18.172 ( 0.248 0.495 -0.359) 0.660 18.187 ( 0.000 -0.000 -0.711) 0.711 27.514 ( -0.372 -0.743 0.370) 0.909 27.514 ( 0.372 0.743 0.370) 0.909 27.597 ( -0.000 -0.000 0.501) 0.501 27.712 ( -0.000 -0.000 -2.004) 2.004 27.830 ( -0.974 -1.949 -4.064) 4.611 27.830 ( 0.974 1.949 -4.064) 4.611 28.572 ( -0.000 -0.000 8.953) 8.953 28.664 ( -1.442 -2.884 5.864) 6.692 28.664 ( 1.442 2.884 5.864) 6.692 28.762 ( -0.000 -0.000 -0.129) 0.129 29.381 ( -2.089 -4.178 -4.313) 6.357 29.381 ( 2.089 4.178 -4.313) 6.357 30.074 ( -0.000 -0.000 10.567) 10.567 30.567 ( -3.259 -6.518 6.057) 9.476 30.567 ( 3.259 6.518 6.057) 9.476 31.245 ( -0.000 -0.000 -7.544) 7.544 33.081 ( -2.094 -4.189 15.719) 16.401 33.081 ( 2.094 4.189 15.719) 16.401 36.089 ( 0.000 -0.000 4.596) 4.596 36.098 ( -1.687 -3.374 0.168) 3.776 36.098 ( 1.687 3.374 0.168) 3.776 36.756 ( -2.910 -5.821 -8.614) 10.796 36.756 ( 2.910 5.821 -8.614) 10.796 37.180 ( -0.000 -0.000 -14.168) 14.168 ======================= Grid point 129 (25/40) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( 0.000 0.000 14.924) 14.924 1.427 ( -0.000 0.000 14.924) 14.924 1.606 ( -0.000 0.000 3.420) 3.420 1.606 ( 0.000 0.000 3.420) 3.420 2.338 ( 0.000 0.000 3.802) 3.802 2.338 ( 0.000 0.000 3.802) 3.802 2.346 ( -0.000 0.000 0.543) 0.543 2.346 ( 0.000 0.000 0.543) 0.543 2.376 ( -0.000 0.000 6.536) 6.536 2.719 ( 0.000 0.000 32.343) 32.343 3.039 ( 0.000 0.000 2.253) 2.253 3.039 ( -0.000 0.000 2.253) 2.253 3.167 ( 0.000 -0.000 18.301) 18.301 3.323 ( -0.000 0.000 -11.734) 11.734 3.446 ( -0.000 0.000 1.094) 1.094 3.446 ( 0.000 0.000 1.094) 1.094 3.938 ( 0.000 0.000 -4.404) 4.404 3.938 ( 0.000 0.000 -4.404) 4.404 4.053 ( 0.000 0.000 0.975) 0.975 4.150 ( 0.000 -0.000 -9.504) 9.504 4.150 ( 0.000 -0.000 -9.504) 9.504 4.510 ( 0.000 0.000 -4.349) 4.349 4.510 ( 0.000 0.000 -4.349) 4.349 4.651 ( 0.000 0.000 -3.278) 3.278 4.651 ( -0.000 0.000 -3.278) 3.278 4.659 ( 0.000 0.000 -10.186) 10.186 4.780 ( 0.000 -0.000 8.696) 8.696 5.034 ( 0.000 0.000 1.397) 1.397 5.144 ( 0.000 -0.000 6.403) 6.403 5.144 ( 0.000 0.000 6.403) 6.403 5.287 ( -0.000 0.000 2.657) 2.657 5.551 ( 0.000 -0.000 3.653) 3.653 5.611 ( -0.000 -0.000 -8.593) 8.593 5.611 ( 0.000 0.000 -8.593) 8.593 5.722 ( 0.000 -0.000 -9.286) 9.286 5.833 ( 0.000 0.000 13.468) 13.468 5.833 ( -0.000 0.000 13.468) 13.468 5.842 ( -0.000 0.000 -5.946) 5.946 5.865 ( 0.000 0.000 5.665) 5.665 6.330 ( -0.000 -0.000 -7.150) 7.150 6.421 ( 0.000 0.000 -4.143) 4.143 6.421 ( -0.000 0.000 -4.143) 4.143 12.866 ( -0.000 -0.000 2.179) 2.179 12.866 ( 0.000 0.000 2.179) 2.179 12.888 ( -0.000 0.000 0.169) 0.169 12.957 ( 0.000 0.000 -0.809) 0.809 12.957 ( -0.000 0.000 -0.809) 0.809 13.007 ( 0.000 -0.000 -3.956) 3.956 13.194 ( 0.000 0.000 1.021) 1.021 13.194 ( 0.000 -0.000 1.021) 1.021 13.242 ( 0.000 0.000 2.527) 2.527 13.330 ( 0.000 0.000 -2.859) 2.859 13.330 ( 0.000 0.000 -2.859) 2.859 13.362 ( 0.000 -0.000 -0.790) 0.790 17.344 ( 0.000 0.000 -0.184) 0.184 17.344 ( 0.000 0.000 -0.184) 0.184 17.367 ( 0.000 0.000 -1.159) 1.159 17.367 ( 0.000 0.000 -1.159) 1.159 17.606 ( 0.000 -0.000 2.577) 2.577 17.729 ( 0.000 -0.000 1.698) 1.698 17.801 ( -0.000 0.000 -0.503) 0.503 17.801 ( 0.000 0.000 -0.503) 0.503 17.820 ( -0.000 -0.000 -0.798) 0.798 17.820 ( 0.000 -0.000 -0.798) 0.798 17.848 ( 0.000 0.000 -0.257) 0.257 17.992 ( -0.000 0.000 -1.175) 1.175 18.058 ( 0.000 -0.000 0.570) 0.570 18.093 ( 0.000 0.000 1.620) 1.620 18.093 ( -0.000 0.000 1.620) 1.620 18.118 ( 0.000 0.000 -1.460) 1.460 18.155 ( 0.000 0.000 -0.670) 0.670 18.155 ( 0.000 0.000 -0.670) 0.670 27.557 ( 0.000 -0.000 0.136) 0.136 27.557 ( 0.000 -0.000 0.136) 0.136 27.596 ( 0.000 0.000 -0.620) 0.620 27.596 ( 0.000 0.000 -0.620) 0.620 27.631 ( 0.000 0.000 2.229) 2.229 27.936 ( -0.000 0.000 -6.519) 6.519 28.544 ( 0.000 0.000 4.359) 4.359 28.544 ( -0.000 0.000 4.359) 4.359 28.707 ( 0.000 0.000 -0.037) 0.037 28.707 ( 0.000 -0.000 -0.037) 0.037 29.543 ( -0.000 0.000 -0.628) 0.628 29.683 ( -0.000 -0.000 -4.155) 4.155 30.558 ( -0.000 0.000 5.562) 5.562 30.558 ( -0.000 0.000 5.562) 5.562 30.847 ( 0.000 0.000 -3.770) 3.770 30.847 ( 0.000 -0.000 -3.770) 3.770 33.412 ( 0.000 0.000 10.597) 10.597 33.701 ( -0.000 0.000 1.474) 1.474 36.121 ( 0.000 -0.000 1.179) 1.179 36.121 ( 0.000 0.000 1.179) 1.179 36.269 ( 0.000 0.000 -3.276) 3.276 36.269 ( 0.000 0.000 -3.276) 3.276 36.409 ( 0.000 0.000 4.776) 4.776 37.044 ( 0.000 0.000 -13.605) 13.605 ======================= Grid point 130 (26/40) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( -6.517 -4.852 16.659) 18.535 1.399 ( -1.508 0.974 14.468) 14.579 1.638 ( 2.017 -1.625 1.948) 3.241 1.670 ( 2.473 3.338 2.325) 4.761 2.245 ( -4.384 -0.022 5.023) 6.667 2.296 ( 1.266 -4.995 2.177) 5.594 2.359 ( -2.325 3.443 5.200) 6.656 2.423 ( 3.751 3.598 5.571) 7.619 2.445 ( 6.308 0.702 1.477) 6.516 2.829 ( 5.355 3.074 16.047) 17.194 3.036 ( 0.213 0.333 4.675) 4.692 3.121 ( 7.099 3.838 9.665) 12.591 3.208 ( 3.053 1.900 16.444) 16.833 3.361 ( 3.027 1.732 -10.354) 10.926 3.456 ( 0.628 0.604 1.318) 1.580 3.499 ( 4.323 2.298 0.445) 4.917 3.879 ( -2.139 -1.394 -3.017) 3.953 3.905 ( -2.590 -1.332 -3.402) 4.479 4.058 ( -2.287 -4.322 -3.153) 5.818 4.102 ( -5.562 2.839 -6.716) 9.171 4.171 ( 4.277 -1.202 -6.824) 8.143 4.448 ( -2.766 -0.992 -4.989) 5.790 4.508 ( -1.072 0.308 -5.306) 5.422 4.597 ( -3.339 -2.779 -1.409) 4.567 4.693 ( 1.529 -0.251 -1.576) 2.210 4.709 ( 1.237 1.821 0.116) 2.204 4.819 ( 4.513 2.504 -0.898) 5.238 4.934 ( -7.642 -4.461 3.776) 9.621 5.058 ( -2.497 -1.491 1.403) 3.229 5.168 ( 1.058 0.748 5.497) 5.647 5.376 ( 1.956 1.479 3.072) 3.931 5.450 ( -7.349 -5.832 -7.692) 12.132 5.472 ( -6.058 -3.296 -1.447) 7.047 5.590 ( -6.409 0.607 3.081) 7.137 5.684 ( 2.751 -1.602 -1.372) 3.466 5.778 ( 2.639 -3.402 -0.718) 4.365 5.834 ( -1.666 4.364 4.736) 6.652 5.933 ( 5.203 2.850 0.498) 5.953 6.034 ( 5.978 3.151 3.447) 7.586 6.305 ( -2.085 -1.184 -3.726) 4.431 6.383 ( -2.814 -1.750 -4.495) 5.584 6.420 ( -0.140 -0.004 -2.719) 2.723 12.861 ( -0.325 -0.149 1.747) 1.783 12.864 ( -0.183 -0.147 2.312) 2.324 12.876 ( -0.691 -0.402 0.082) 0.804 12.959 ( 0.157 0.163 -0.529) 0.576 12.982 ( 1.823 0.959 -0.518) 2.124 13.020 ( 1.017 0.609 -3.211) 3.423 13.186 ( -0.762 -0.171 0.992) 1.263 13.194 ( 0.001 -0.309 0.656) 0.725 13.231 ( -0.581 -0.275 1.981) 2.083 13.324 ( -0.454 -0.432 -2.820) 2.889 13.335 ( 0.125 0.257 -2.534) 2.550 13.357 ( -0.273 -0.188 -0.930) 0.987 17.314 ( -1.953 -1.267 -0.045) 2.328 17.329 ( -2.410 -1.014 -0.697) 2.706 17.345 ( -0.078 -0.361 -0.310) 0.482 17.366 ( -0.165 -0.018 -1.146) 1.158 17.630 ( 1.589 0.929 2.115) 2.804 17.682 ( -2.042 -1.211 1.798) 2.978 17.802 ( 0.058 0.157 -0.622) 0.644 17.813 ( 0.989 0.539 -0.275) 1.159 17.821 ( 0.340 0.187 -2.385) 2.416 17.841 ( 1.386 0.744 -0.793) 1.762 17.931 ( 4.101 2.381 -0.202) 4.746 17.978 ( -1.133 -0.675 -1.488) 1.989 18.056 ( -0.176 0.022 0.850) 0.869 18.062 ( -0.646 -0.499 1.110) 1.378 18.088 ( -0.252 -0.266 1.604) 1.645 18.136 ( -0.464 0.382 -0.247) 0.649 18.156 ( 0.555 -0.758 -0.706) 1.175 18.167 ( 0.841 1.039 -0.679) 1.499 27.540 ( -0.905 -0.520 1.077) 1.500 27.566 ( 0.678 0.285 0.276) 0.786 27.588 ( -0.753 -0.146 -0.391) 0.861 27.607 ( 0.925 0.321 -0.698) 1.202 27.659 ( 1.912 1.133 0.716) 2.335 27.909 ( -2.091 -1.206 -5.855) 6.333 28.560 ( 1.284 0.772 4.187) 4.447 28.604 ( 4.542 2.525 3.885) 6.489 28.704 ( -0.297 0.114 0.215) 0.384 28.732 ( 2.205 1.053 0.246) 2.456 29.476 ( -5.164 -2.976 0.130) 5.961 29.628 ( -4.451 -2.578 -4.269) 6.684 30.491 ( -4.441 -2.530 7.656) 9.205 30.551 ( -0.488 -0.291 5.736) 5.764 30.855 ( 0.875 -0.095 -3.953) 4.050 30.875 ( 1.306 1.336 -4.661) 5.022 33.415 ( 0.148 0.065 10.613) 10.615 33.595 ( -7.181 -4.129 6.976) 10.830 36.102 ( -1.127 -1.126 1.621) 2.273 36.134 ( 0.879 1.242 2.083) 2.579 36.273 ( 0.602 -0.282 -3.535) 3.597 36.356 ( 3.885 2.782 -4.357) 6.466 36.420 ( 2.625 1.346 1.273) 3.213 37.021 ( -1.824 -1.053 -13.613) 13.775 ======================= Grid point 131 (27/40) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( -6.158 -4.170 14.989) 16.732 1.424 ( 1.128 4.174 12.000) 12.755 1.609 ( -1.116 -4.244 2.477) 5.039 1.731 ( 1.522 0.571 2.075) 2.636 2.181 ( -2.414 -0.673 7.704) 8.101 2.244 ( -2.807 -0.805 2.083) 3.587 2.408 ( 1.603 5.382 4.136) 6.974 2.505 ( 4.992 -5.040 -0.313) 7.100 2.613 ( 6.226 6.741 3.154) 9.703 2.897 ( 1.661 -0.302 3.495) 3.881 3.069 ( 1.562 2.102 8.945) 9.320 3.277 ( 3.002 1.354 10.973) 11.457 3.337 ( 7.126 4.723 16.403) 18.497 3.447 ( 3.062 1.451 -0.608) 3.442 3.488 ( 3.103 2.393 -1.790) 4.308 3.627 ( 5.115 2.727 -2.420) 6.282 3.830 ( -2.596 -1.049 -2.083) 3.490 3.866 ( 1.124 -1.641 -1.586) 2.544 3.955 ( -2.374 -3.708 -0.721) 4.462 4.024 ( -6.199 4.426 -4.766) 8.985 4.195 ( 2.237 -8.051 -7.749) 11.396 4.368 ( -6.648 -0.951 1.728) 6.934 4.458 ( -5.169 6.453 -3.998) 9.184 4.559 ( 2.092 -5.793 -5.709) 8.398 4.652 ( -1.075 -1.931 5.730) 6.142 4.720 ( -4.425 -1.230 -1.448) 4.816 4.824 ( 2.415 0.870 -0.558) 2.627 4.933 ( 3.400 1.609 -0.611) 3.811 5.028 ( 0.130 -0.395 -1.882) 1.928 5.168 ( -2.254 0.206 2.766) 3.574 5.264 ( -3.894 -5.720 -5.944) 9.123 5.298 ( -6.254 -0.615 0.414) 6.297 5.365 ( -4.272 -1.383 0.372) 4.506 5.577 ( -0.156 3.784 3.641) 5.254 5.690 ( 2.165 -6.774 3.865) 8.094 5.831 ( 4.973 0.413 -0.073) 4.991 5.885 ( 1.186 6.424 -3.284) 7.311 6.038 ( 2.652 2.094 -3.154) 4.622 6.094 ( -1.268 -0.627 0.601) 1.537 6.255 ( -0.745 -1.892 1.148) 2.335 6.301 ( -3.485 -1.325 -2.600) 4.545 6.416 ( -0.202 -0.155 0.015) 0.255 12.854 ( -0.428 -0.002 1.058) 1.142 12.855 ( -0.217 -0.394 1.533) 1.597 12.866 ( -0.143 -0.082 1.416) 1.425 12.963 ( 0.034 0.204 -0.030) 0.209 13.031 ( 2.327 0.761 -0.535) 2.506 13.051 ( 1.214 1.020 -1.818) 2.412 13.163 ( -1.615 0.148 1.018) 1.914 13.182 ( -0.262 -1.374 -0.039) 1.399 13.225 ( -0.177 0.280 1.111) 1.159 13.309 ( -0.254 -0.857 -2.703) 2.847 13.333 ( -0.674 0.447 -2.181) 2.326 13.354 ( 0.098 -0.207 -1.282) 1.302 17.267 ( -1.400 -1.193 -0.136) 1.844 17.276 ( -1.963 -0.636 -0.943) 2.269 17.344 ( 0.147 -0.222 0.016) 0.267 17.362 ( -0.257 0.041 -1.093) 1.123 17.639 ( -0.710 -0.404 1.209) 1.459 17.677 ( 1.212 0.652 1.220) 1.839 17.805 ( 0.089 0.197 -0.835) 0.863 17.830 ( 0.219 0.180 -2.190) 2.208 17.842 ( 1.263 0.723 0.168) 1.465 17.874 ( 1.219 0.598 -0.664) 1.511 17.945 ( -1.258 -0.431 -1.443) 1.962 17.975 ( -0.138 -0.370 -0.948) 1.028 18.049 ( 0.116 0.061 1.477) 1.483 18.079 ( -0.361 -0.518 1.596) 1.717 18.098 ( 2.617 0.961 0.074) 2.788 18.126 ( -0.855 1.261 0.685) 1.670 18.157 ( 0.623 -1.074 -0.729) 1.440 18.184 ( -0.116 0.435 -0.667) 0.804 27.527 ( -0.141 -0.122 1.437) 1.449 27.564 ( -0.829 -0.619 0.334) 1.087 27.587 ( 0.473 0.711 0.434) 0.957 27.629 ( 0.957 0.220 -0.740) 1.229 27.712 ( 2.354 1.438 -1.242) 3.025 27.847 ( -2.809 -1.619 -4.599) 5.627 28.601 ( 1.908 1.258 3.641) 4.299 28.679 ( 0.153 -1.251 2.021) 2.382 28.738 ( 3.132 3.983 3.069) 5.924 28.807 ( 4.298 1.470 0.472) 4.567 29.337 ( -5.167 -2.975 0.737) 6.007 29.486 ( -6.621 -3.839 -4.109) 8.687 30.394 ( -3.108 -1.654 10.161) 10.754 30.539 ( -0.388 -0.273 6.089) 6.107 30.874 ( 1.875 -1.331 -4.359) 4.928 30.902 ( -0.395 2.144 -5.528) 5.943 33.389 ( -3.094 -2.165 13.278) 13.804 33.464 ( -1.846 -0.717 10.543) 10.727 36.069 ( -0.935 -1.080 2.340) 2.741 36.172 ( 0.800 2.407 4.186) 4.894 36.283 ( 1.640 -1.803 -3.781) 4.499 36.365 ( -1.689 0.457 0.037) 1.750 36.570 ( 6.716 3.790 -9.364) 12.131 36.960 ( -3.011 -1.737 -13.730) 14.163 ======================= Grid point 132 (28/40) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 0.000 0.000 12.222) 12.222 1.491 ( 0.000 -0.000 5.802) 5.802 1.545 ( 0.000 0.000 8.589) 8.589 1.742 ( 0.000 0.000 2.582) 2.582 2.154 ( 0.000 0.000 9.623) 9.623 2.211 ( 0.000 0.000 0.816) 0.816 2.471 ( 0.000 0.000 3.110) 3.110 2.508 ( 0.000 -0.000 -2.800) 2.800 2.718 ( 0.000 0.000 1.315) 1.315 2.912 ( 0.000 0.000 4.022) 4.022 3.104 ( 0.000 0.000 12.162) 12.162 3.309 ( 0.000 0.000 1.233) 1.233 3.397 ( 0.000 -0.000 16.177) 16.177 3.506 ( 0.000 0.000 12.628) 12.628 3.592 ( 0.000 0.000 -2.204) 2.204 3.641 ( -0.000 -0.000 -7.131) 7.131 3.843 ( 0.000 0.000 -1.382) 1.382 3.853 ( 0.000 -0.000 -1.129) 1.129 3.924 ( -0.000 0.000 4.035) 4.035 3.997 ( 0.000 0.000 -9.602) 9.602 4.129 ( 0.000 0.000 -4.632) 4.632 4.293 ( 0.000 0.000 6.634) 6.634 4.457 ( 0.000 -0.000 -7.736) 7.736 4.499 ( 0.000 0.000 -6.246) 6.246 4.663 ( -0.000 -0.000 6.486) 6.486 4.672 ( 0.000 0.000 -2.457) 2.457 4.864 ( 0.000 0.000 -2.157) 2.157 4.964 ( 0.000 0.000 2.093) 2.093 5.044 ( 0.000 0.000 -4.832) 4.832 5.125 ( 0.000 -0.000 0.297) 0.297 5.202 ( 0.000 -0.000 0.507) 0.507 5.237 ( 0.000 0.000 -6.872) 6.872 5.313 ( -0.000 0.000 3.523) 3.523 5.594 ( 0.000 -0.000 7.189) 7.189 5.672 ( 0.000 0.000 0.216) 0.216 5.907 ( 0.000 0.000 -5.644) 5.644 5.944 ( -0.000 0.000 -0.622) 0.622 6.058 ( -0.000 -0.000 1.663) 1.663 6.062 ( 0.000 0.000 -0.908) 0.908 6.213 ( 0.000 0.000 -8.852) 8.852 6.280 ( 0.000 0.000 6.214) 6.214 6.412 ( 0.000 0.000 1.482) 1.482 12.849 ( 0.000 0.000 0.859) 0.859 12.852 ( 0.000 0.000 1.273) 1.273 12.865 ( 0.000 0.000 1.959) 1.959 12.965 ( 0.000 0.000 0.197) 0.197 13.062 ( 0.000 0.000 -0.961) 0.961 13.072 ( 0.000 -0.000 -0.976) 0.976 13.145 ( -0.000 0.000 1.312) 1.312 13.167 ( 0.000 -0.000 -0.617) 0.617 13.225 ( 0.000 0.000 0.739) 0.739 13.303 ( 0.000 -0.000 -2.667) 2.667 13.328 ( 0.000 0.000 -2.101) 2.101 13.354 ( 0.000 0.000 -1.351) 1.351 17.248 ( 0.000 -0.000 -0.238) 0.238 17.254 ( 0.000 0.000 -1.177) 1.177 17.344 ( 0.000 0.000 0.159) 0.159 17.359 ( 0.000 0.000 -1.096) 1.096 17.630 ( 0.000 0.000 0.847) 0.847 17.693 ( 0.000 0.000 0.847) 0.847 17.808 ( 0.000 -0.000 -0.952) 0.952 17.832 ( 0.000 0.000 -1.759) 1.759 17.862 ( 0.000 0.000 0.568) 0.568 17.886 ( 0.000 0.000 -1.177) 1.177 17.937 ( 0.000 -0.000 -1.119) 1.119 17.962 ( 0.000 0.000 -0.969) 0.969 18.058 ( 0.000 0.000 1.420) 1.420 18.064 ( -0.000 -0.000 1.562) 1.562 18.123 ( 0.000 0.000 0.307) 0.307 18.136 ( 0.000 0.000 0.975) 0.975 18.166 ( -0.000 -0.000 -1.085) 1.085 18.173 ( 0.000 0.000 -0.747) 0.747 27.528 ( 0.000 -0.000 1.194) 1.194 27.549 ( 0.000 0.000 0.841) 0.841 27.596 ( 0.000 0.000 0.631) 0.631 27.640 ( 0.000 0.000 -0.723) 0.723 27.764 ( 0.000 0.000 -2.659) 2.659 27.790 ( 0.000 -0.000 -3.474) 3.474 28.644 ( 0.000 0.000 3.578) 3.578 28.652 ( -0.000 -0.000 1.699) 1.699 28.799 ( 0.000 0.000 4.376) 4.376 28.866 ( 0.000 0.000 0.964) 0.964 29.278 ( 0.000 0.000 -0.687) 0.687 29.377 ( 0.000 0.000 -3.341) 3.341 30.356 ( 0.000 0.000 10.931) 10.931 30.534 ( 0.000 0.000 6.269) 6.269 30.886 ( 0.000 0.000 -4.555) 4.555 30.908 ( 0.000 0.000 -5.800) 5.800 33.336 ( 0.000 0.000 15.663) 15.663 33.456 ( 0.000 0.000 9.813) 9.813 36.054 ( 0.000 0.000 2.669) 2.669 36.196 ( 0.000 0.000 5.629) 5.629 36.292 ( 0.000 -0.000 -2.984) 2.984 36.345 ( 0.000 0.000 -2.141) 2.141 36.666 ( 0.000 0.000 -10.408) 10.408 36.909 ( 0.000 0.000 -14.047) 14.047 ======================= Grid point 137 (29/40) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( -4.340 -5.117 15.942) 17.297 1.374 ( 2.410 -1.850 11.933) 12.314 1.647 ( -3.771 1.718 0.231) 4.150 1.697 ( 1.780 -0.277 4.712) 5.044 2.173 ( -2.131 -4.057 4.671) 6.543 2.297 ( -0.312 -4.284 4.585) 6.282 2.390 ( 3.692 3.761 2.095) 5.671 2.462 ( 0.152 7.383 4.834) 8.826 2.590 ( 5.121 7.097 1.278) 8.845 2.888 ( 0.117 1.784 4.737) 5.063 3.052 ( 1.698 1.224 9.283) 9.516 3.264 ( 2.737 7.022 14.562) 16.397 3.282 ( 4.738 5.997 14.759) 16.620 3.431 ( 2.463 4.827 -8.144) 9.782 3.473 ( 1.471 0.751 1.823) 2.460 3.582 ( 2.405 5.118 -1.139) 5.768 3.852 ( -1.155 -2.670 -2.521) 3.849 3.860 ( -1.846 -0.889 -2.440) 3.186 3.954 ( -3.472 -4.176 -2.119) 5.830 4.068 ( 2.559 -6.643 -6.913) 9.923 4.199 ( -6.105 4.542 -4.025) 8.609 4.413 ( 1.814 -2.153 -4.031) 4.917 4.444 ( -0.442 -9.479 -2.121) 9.723 4.576 ( -1.508 2.565 -2.934) 4.179 4.662 ( -2.523 -1.145 6.002) 6.610 4.752 ( 0.233 -1.944 -4.389) 4.806 4.818 ( -1.539 -1.202 1.688) 2.581 4.911 ( 2.737 4.971 -1.698) 5.923 5.024 ( -1.109 -1.445 -0.383) 1.861 5.177 ( 0.494 -0.651 3.087) 3.193 5.285 ( -4.642 -6.652 -4.838) 9.445 5.369 ( -3.116 -3.279 1.173) 4.673 5.408 ( -0.736 -6.037 -2.936) 6.754 5.502 ( -0.069 -3.724 4.446) 5.799 5.718 ( -3.435 6.419 -0.022) 7.280 5.784 ( 1.419 0.869 4.411) 4.714 5.896 ( 4.002 1.097 -1.255) 4.336 6.009 ( 3.050 4.199 -4.034) 6.574 6.094 ( 0.238 0.776 1.509) 1.713 6.272 ( -1.388 -1.078 2.034) 2.688 6.317 ( -1.915 -3.772 -5.142) 6.658 6.419 ( -0.217 -0.392 -0.748) 0.872 12.854 ( -0.189 -0.472 1.901) 1.968 12.860 ( -0.225 -0.149 1.991) 2.009 12.865 ( -0.226 -0.454 0.000) 0.507 12.965 ( 0.331 0.248 0.059) 0.418 13.016 ( 0.870 2.221 -0.594) 2.458 13.043 ( 1.003 1.418 -2.105) 2.729 13.166 ( -0.373 -1.636 0.467) 1.742 13.192 ( -0.705 0.151 0.498) 0.876 13.225 ( 0.214 -0.310 1.568) 1.612 13.308 ( -1.056 -1.010 -2.852) 3.204 13.337 ( 0.434 -0.213 -2.129) 2.183 13.355 ( -0.148 0.085 -1.324) 1.335 17.275 ( -1.322 -1.978 -0.241) 2.391 17.294 ( -0.818 -2.020 -0.798) 2.321 17.340 ( -0.297 0.048 -0.060) 0.307 17.363 ( -0.052 -0.353 -1.018) 1.079 17.655 ( -0.228 -0.945 1.376) 1.685 17.659 ( 0.509 1.509 1.448) 2.152 17.799 ( 0.118 -0.035 -0.642) 0.654 17.827 ( 0.175 0.252 -2.317) 2.337 17.841 ( 0.900 1.504 -0.137) 1.758 17.868 ( 0.873 1.705 -0.662) 2.027 17.946 ( -0.698 -1.561 -1.188) 2.082 17.981 ( 0.178 0.692 -1.296) 1.480 18.052 ( -0.031 -0.099 1.412) 1.416 18.072 ( 0.265 0.659 1.038) 1.258 18.088 ( 0.296 1.508 1.652) 2.256 18.125 ( 0.621 -1.322 -0.432) 1.523 18.159 ( -0.884 0.667 -0.500) 1.215 18.182 ( 0.702 0.300 -0.592) 0.966 27.527 ( -0.329 -0.522 1.432) 1.559 27.567 ( -0.642 -0.747 0.248) 1.016 27.586 ( 0.789 0.540 0.267) 0.992 27.629 ( 0.572 1.559 -0.891) 1.884 27.693 ( 1.171 1.872 -0.577) 2.282 27.865 ( -1.578 -2.738 -4.951) 5.873 28.597 ( 1.618 2.509 3.856) 4.877 28.671 ( 0.233 3.097 3.510) 4.686 28.724 ( 3.498 1.081 0.810) 3.750 28.769 ( 0.311 3.141 0.688) 3.230 29.371 ( -3.506 -6.100 0.805) 7.082 29.531 ( -3.649 -6.279 -4.397) 8.490 30.409 ( -2.340 -4.254 10.091) 11.199 30.556 ( 0.338 0.620 5.420) 5.465 30.812 ( -1.939 -2.547 -2.416) 4.011 30.947 ( 2.606 3.798 -6.893) 8.290 33.417 ( -0.395 0.040 10.743) 10.750 33.470 ( -3.231 -6.278 11.899) 13.836 36.088 ( -1.174 -0.282 1.948) 2.291 36.147 ( 2.037 -0.198 2.702) 3.389 36.253 ( -2.083 -0.849 -0.060) 2.250 36.438 ( 2.067 1.901 -0.893) 2.947 36.489 ( 3.343 6.686 -9.624) 12.186 36.979 ( -1.665 -2.885 -13.682) 14.081 ======================= Grid point 138 (30/40) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( -3.756 0.933 10.303) 11.006 1.430 ( 4.506 -1.859 7.462) 8.913 1.565 ( -3.044 -3.238 6.812) 8.134 1.728 ( 0.599 2.578 4.838) 5.514 2.119 ( 1.049 -3.139 4.364) 5.477 2.211 ( -1.893 -6.505 3.453) 7.604 2.466 ( -0.398 4.484 1.361) 4.703 2.581 ( 1.076 8.833 -0.354) 8.905 2.745 ( 2.693 5.108 2.979) 6.497 2.878 ( 0.297 -1.508 3.530) 3.850 3.094 ( 1.009 -0.427 13.339) 13.384 3.344 ( 0.092 4.714 8.246) 9.499 3.423 ( 1.459 3.087 17.971) 18.293 3.483 ( 0.435 0.780 7.794) 7.845 3.554 ( 4.495 4.135 -7.261) 9.489 3.663 ( 0.310 0.619 -4.470) 4.523 3.781 ( 0.217 -4.478 -0.975) 4.588 3.830 ( 0.932 -0.286 -3.585) 3.715 3.929 ( -0.083 0.101 -5.904) 5.905 4.020 ( 0.382 -5.532 -2.758) 6.193 4.106 ( -4.746 2.146 -2.270) 5.682 4.329 ( 0.475 -10.030 0.502) 10.053 4.417 ( -3.418 2.709 -2.998) 5.292 4.574 ( -0.413 2.137 -1.246) 2.508 4.664 ( 0.856 1.992 -0.977) 2.378 4.671 ( -1.741 -2.091 2.664) 3.808 4.857 ( 0.580 1.858 -2.400) 3.090 4.984 ( 0.714 0.483 -3.168) 3.283 5.005 ( 0.947 1.205 -0.422) 1.589 5.164 ( -0.299 -3.319 -4.812) 5.853 5.179 ( -2.182 0.766 0.667) 2.407 5.281 ( -4.136 -1.603 -1.068) 4.562 5.322 ( -1.133 -3.047 1.265) 3.488 5.474 ( 3.096 -6.640 4.716) 8.713 5.740 ( -0.916 6.094 1.604) 6.368 5.855 ( 3.034 0.928 2.220) 3.872 5.964 ( 1.788 1.193 -5.008) 5.450 6.048 ( 0.158 -1.655 0.676) 1.795 6.070 ( -2.170 -1.700 -0.495) 2.801 6.226 ( -0.922 0.150 -6.958) 7.021 6.298 ( -0.409 1.519 3.611) 3.938 6.402 ( -0.096 -1.420 1.521) 2.083 12.847 ( -0.083 -0.348 2.777) 2.800 12.855 ( -0.204 0.072 0.323) 0.388 12.861 ( 0.109 -0.302 0.671) 0.744 12.971 ( -0.112 0.399 0.892) 0.983 13.053 ( 1.030 1.387 -0.908) 1.952 13.075 ( 0.532 0.943 -1.113) 1.552 13.143 ( -0.355 -1.561 -0.557) 1.695 13.181 ( -0.756 0.996 0.995) 1.597 13.224 ( -0.083 -0.516 1.120) 1.236 13.283 ( 0.163 -1.437 -2.993) 3.324 13.341 ( -0.229 0.281 -2.078) 2.109 13.353 ( -0.039 0.054 -1.463) 1.465 17.243 ( -0.401 -0.914 -0.578) 1.153 17.265 ( -0.773 -0.396 -1.061) 1.371 17.340 ( 0.230 -0.009 0.124) 0.261 17.356 ( -0.066 -0.545 -0.894) 1.050 17.644 ( -0.704 0.782 0.828) 1.339 17.682 ( 0.834 -0.262 0.915) 1.266 17.804 ( 0.261 0.141 -0.853) 0.903 17.828 ( 0.058 -0.363 -1.760) 1.798 17.870 ( 0.421 1.389 0.413) 1.509 17.893 ( -0.274 0.988 -1.307) 1.661 17.926 ( 0.481 -1.059 -1.041) 1.561 17.972 ( -0.788 -0.153 -1.085) 1.350 18.058 ( 0.376 0.731 1.614) 1.811 18.067 ( -0.492 -0.224 1.602) 1.690 18.104 ( 0.351 -1.009 1.407) 1.767 18.145 ( 1.233 0.849 -0.890) 1.742 18.155 ( -0.067 0.883 -0.242) 0.918 18.182 ( -0.536 -0.625 -0.797) 1.146 27.523 ( 0.241 -0.065 1.286) 1.310 27.547 ( -0.384 -0.997 0.697) 1.276 27.602 ( 0.117 0.679 0.683) 0.970 27.653 ( -0.122 1.849 -0.952) 2.083 27.739 ( 2.182 1.019 -2.129) 3.215 27.804 ( -2.012 -2.391 -3.740) 4.873 28.658 ( 1.011 4.019 2.896) 5.056 28.678 ( -1.336 1.207 3.365) 3.816 28.793 ( -0.180 0.482 2.826) 2.873 28.812 ( 4.335 -1.284 1.360) 4.721 29.281 ( -0.860 -1.172 -0.533) 1.548 29.394 ( -3.792 -4.656 -3.928) 7.176 30.344 ( -0.606 -2.413 11.858) 12.116 30.570 ( -1.111 2.950 5.095) 5.991 30.764 ( 1.952 -5.811 -0.959) 6.204 31.011 ( -0.869 4.728 -8.691) 9.932 33.361 ( -2.629 -0.158 14.498) 14.735 33.429 ( 1.235 -2.432 10.853) 11.191 36.070 ( -1.026 1.122 2.338) 2.788 36.186 ( 3.212 -4.110 -0.193) 5.220 36.207 ( -1.080 -0.010 5.836) 5.935 36.464 ( -3.200 6.345 -5.070) 8.730 36.618 ( 4.767 0.544 -10.025) 11.114 36.915 ( -1.641 -2.282 -14.066) 14.344 ======================= Grid point 139 (31/40) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 1.479 3.788 9.736) 10.551 1.401 ( -2.407 -3.547 9.724) 10.627 1.586 ( 5.727 -0.272 6.355) 8.559 1.743 ( -1.875 0.397 2.204) 2.921 2.128 ( 1.769 -2.965 6.493) 7.354 2.177 ( 4.973 -0.401 2.995) 5.819 2.466 ( -4.137 3.223 2.152) 5.669 2.618 ( -4.994 2.104 -0.847) 5.485 2.710 ( -6.793 0.504 1.333) 6.940 2.906 ( 1.595 -1.299 4.079) 4.568 3.076 ( -1.062 -0.679 13.501) 13.560 3.349 ( -4.379 2.368 6.174) 7.931 3.403 ( -2.763 0.580 18.389) 18.604 3.498 ( -1.392 -0.505 9.575) 9.689 3.555 ( -6.545 -2.036 -5.703) 8.916 3.652 ( 0.220 0.657 -5.625) 5.668 3.799 ( 3.370 -2.462 0.172) 4.177 3.844 ( 1.532 -2.600 -5.128) 5.950 3.924 ( 1.528 0.341 -7.329) 7.494 3.968 ( -1.561 0.865 0.262) 1.804 4.202 ( 9.143 5.474 -3.133) 11.107 4.270 ( 3.440 -9.414 -5.175) 11.280 4.390 ( -3.743 6.323 2.524) 7.769 4.605 ( 0.011 -1.367 2.983) 3.282 4.645 ( 3.038 2.518 -1.638) 4.273 4.686 ( -1.502 -0.118 -1.847) 2.383 4.858 ( -1.632 0.352 -1.746) 2.415 4.996 ( -0.766 -0.822 -4.876) 5.004 5.009 ( -0.970 -0.328 1.145) 1.536 5.138 ( 0.908 0.758 -2.734) 2.979 5.209 ( 2.047 0.038 -1.281) 2.416 5.245 ( 3.533 2.602 -1.280) 4.571 5.321 ( 1.807 0.198 2.522) 3.109 5.480 ( 3.927 -5.265 3.173) 7.295 5.784 ( -1.170 4.618 4.803) 6.764 5.847 ( -2.234 -5.298 -1.060) 5.846 5.934 ( -4.410 1.309 -3.893) 6.026 6.038 ( 2.167 -0.669 0.037) 2.268 6.077 ( 0.915 0.485 -0.673) 1.235 6.239 ( 2.083 0.341 -7.067) 7.376 6.292 ( -1.995 1.378 3.924) 4.613 6.404 ( 1.314 -0.645 1.562) 2.140 12.846 ( 0.292 -0.079 2.500) 2.518 12.855 ( 0.113 0.213 0.529) 0.581 12.861 ( 0.201 -0.275 0.790) 0.860 12.969 ( -0.418 0.333 0.696) 0.878 13.062 ( -1.375 -0.741 -0.939) 1.822 13.070 ( -1.281 0.431 -0.761) 1.552 13.135 ( 1.049 -0.060 -0.531) 1.178 13.189 ( 0.116 0.902 0.534) 1.054 13.219 ( 0.235 -0.238 1.250) 1.294 13.287 ( 1.539 -1.033 -2.857) 3.406 13.335 ( -0.549 0.537 -2.005) 2.147 13.355 ( 0.121 0.017 -1.542) 1.546 17.244 ( 1.106 -0.171 -0.596) 1.268 17.263 ( 0.543 0.545 -0.964) 1.233 17.343 ( 0.051 -0.268 -0.146) 0.310 17.354 ( 0.423 -0.164 -0.705) 0.838 17.644 ( -0.322 1.008 0.931) 1.409 17.682 ( -0.168 -0.868 0.805) 1.196 17.803 ( -0.329 -0.130 -0.784) 0.860 17.828 ( 0.256 -0.218 -1.777) 1.809 17.868 ( -1.395 0.349 0.107) 1.442 17.896 ( -0.752 0.782 -0.820) 1.360 17.922 ( 0.599 -0.927 -1.321) 1.721 17.974 ( 0.655 0.508 -0.968) 1.274 18.056 ( -0.558 0.099 1.639) 1.734 18.075 ( 0.398 0.309 1.596) 1.673 18.098 ( 0.731 -0.851 1.259) 1.686 18.141 ( -2.178 -0.257 -0.497) 2.249 18.166 ( 0.038 -0.333 -0.992) 1.047 18.176 ( 0.652 0.569 -0.370) 0.941 27.524 ( -0.046 -0.266 1.310) 1.337 27.546 ( 1.078 -0.154 0.632) 1.259 27.601 ( -0.830 0.310 0.761) 1.167 27.655 ( -1.342 0.975 -1.018) 1.946 27.737 ( -2.010 -1.372 -2.081) 3.202 27.804 ( 3.054 0.535 -3.758) 4.872 28.649 ( -3.139 1.119 3.574) 4.887 28.703 ( -0.664 3.009 1.304) 3.346 28.755 ( -1.733 -2.635 4.572) 5.554 28.834 ( -0.195 -2.604 0.990) 2.793 29.281 ( 1.418 0.139 -0.534) 1.522 29.394 ( 5.958 0.975 -3.950) 7.215 30.343 ( 2.302 -0.644 11.968) 12.205 30.570 ( -1.968 2.400 4.924) 5.821 30.767 ( 4.364 -4.740 -0.901) 6.506 31.009 ( -3.946 3.275 -8.632) 10.041 33.366 ( 1.815 2.409 14.350) 14.663 33.425 ( 1.148 -2.507 10.972) 11.313 36.076 ( -0.071 1.680 2.069) 2.666 36.155 ( -0.134 -2.556 2.383) 3.498 36.234 ( 2.553 -1.776 3.745) 4.868 36.461 ( -4.262 6.095 -5.405) 9.194 36.619 ( -2.793 -3.814 -9.901) 10.972 36.915 ( 2.796 0.282 -14.070) 14.348 ======================= Grid point 144 (32/40) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( -0.000 -0.000 3.558) 3.558 1.457 ( -2.229 -4.457 9.721) 10.924 1.457 ( 2.229 4.457 9.721) 10.924 1.785 ( -0.000 -0.000 2.732) 2.732 2.097 ( -0.771 -1.542 4.150) 4.494 2.097 ( 0.771 1.542 4.150) 4.494 2.521 ( -0.000 -0.000 -0.989) 0.989 2.783 ( -3.599 -7.198 2.247) 8.355 2.783 ( 3.599 7.197 2.247) 8.355 2.791 ( -0.000 0.000 1.055) 1.055 3.086 ( -0.000 -0.000 18.267) 18.267 3.447 ( -0.450 -0.899 21.342) 21.366 3.447 ( 0.450 0.899 21.342) 21.366 3.454 ( 0.000 0.000 -2.504) 2.504 3.660 ( -0.805 -1.611 -8.572) 8.759 3.660 ( 0.805 1.611 -8.572) 8.759 3.676 ( -0.000 0.000 -0.871) 0.871 3.859 ( -1.337 -2.674 -8.216) 8.743 3.859 ( 1.337 2.674 -8.216) 8.743 4.081 ( -3.124 -6.247 -1.038) 7.062 4.081 ( 3.124 6.247 -1.038) 7.062 4.162 ( -0.000 -0.000 -0.540) 0.540 4.510 ( -0.000 0.000 -4.558) 4.558 4.589 ( -0.500 -1.001 5.030) 5.153 4.589 ( 0.500 1.001 5.030) 5.153 4.716 ( -0.000 -0.000 -2.145) 2.145 4.916 ( -1.750 -3.500 -4.429) 5.909 4.916 ( 1.750 3.500 -4.429) 5.909 5.093 ( -1.788 -3.576 -2.887) 4.932 5.093 ( 1.788 3.576 -2.887) 4.932 5.241 ( -1.036 -2.072 -1.016) 2.530 5.241 ( 1.036 2.072 -1.016) 2.530 5.242 ( 0.000 0.000 2.892) 2.892 5.409 ( 0.000 -0.000 4.809) 4.809 5.836 ( -0.971 -1.943 1.714) 2.767 5.836 ( 0.971 1.943 1.714) 2.767 6.004 ( -0.000 0.000 -8.751) 8.751 6.016 ( -0.499 -0.999 3.703) 3.868 6.016 ( 0.499 0.999 3.703) 3.868 6.238 ( -0.000 -0.000 -10.140) 10.140 6.353 ( -1.381 -2.761 3.203) 4.449 6.353 ( 1.381 2.761 3.203) 4.449 12.843 ( -0.000 -0.000 3.796) 3.796 12.856 ( -0.053 -0.106 -0.097) 0.153 12.856 ( 0.053 0.106 -0.097) 0.153 12.976 ( -0.000 -0.000 1.538) 1.538 13.078 ( -0.284 -0.567 -0.663) 0.918 13.078 ( 0.284 0.567 -0.663) 0.918 13.125 ( -0.000 -0.000 -2.019) 2.019 13.205 ( -0.498 -0.996 1.532) 1.894 13.205 ( 0.498 0.996 1.532) 1.894 13.262 ( -0.000 -0.000 -3.557) 3.557 13.349 ( -0.204 -0.407 -1.794) 1.851 13.349 ( 0.204 0.407 -1.794) 1.851 17.233 ( -0.000 -0.000 -0.770) 0.770 17.261 ( -0.000 -0.000 -1.249) 1.249 17.345 ( -0.186 -0.372 -0.285) 0.504 17.345 ( 0.186 0.372 -0.285) 0.504 17.666 ( -0.509 -1.019 0.704) 1.339 17.666 ( 0.509 1.019 0.704) 1.339 17.815 ( -0.344 -0.688 -1.179) 1.407 17.815 ( 0.344 0.688 -1.179) 1.407 17.888 ( -0.000 -0.000 0.815) 0.815 17.908 ( -0.222 -0.445 -1.625) 1.699 17.908 ( 0.222 0.445 -1.625) 1.699 17.969 ( -0.000 -0.000 -0.715) 0.715 18.065 ( -0.000 -0.000 1.795) 1.795 18.079 ( -0.412 -0.823 1.682) 1.917 18.079 ( 0.412 0.823 1.682) 1.917 18.164 ( -0.243 -0.487 -0.466) 0.716 18.164 ( 0.243 0.487 -0.466) 0.716 18.167 ( 0.000 -0.000 -1.297) 1.297 27.529 ( -0.272 -0.544 1.010) 1.179 27.529 ( 0.272 0.544 1.010) 1.179 27.611 ( -0.000 -0.000 0.919) 0.919 27.680 ( -0.000 -0.000 -1.271) 1.271 27.760 ( -0.655 -1.310 -2.848) 3.202 27.760 ( 0.655 1.310 -2.848) 3.202 28.701 ( -0.000 0.000 4.006) 4.006 28.760 ( -0.864 -1.729 3.569) 4.058 28.760 ( 0.864 1.729 3.569) 4.058 28.764 ( -0.000 -0.000 0.296) 0.296 29.307 ( -1.448 -2.897 -2.906) 4.351 29.307 ( 1.448 2.897 -2.906) 4.351 30.317 ( -0.000 -0.000 13.126) 13.126 30.652 ( -2.150 -4.301 2.568) 5.451 30.652 ( 2.150 4.301 2.568) 5.451 31.065 ( -0.000 -0.000 -10.205) 10.205 33.381 ( -0.801 -1.603 12.890) 13.014 33.381 ( 0.801 1.603 12.890) 13.014 36.111 ( -1.159 -2.319 1.204) 2.859 36.111 ( 1.159 2.319 1.204) 2.859 36.207 ( -0.000 -0.000 7.245) 7.245 36.581 ( -1.850 -3.701 -8.248) 9.228 36.581 ( 1.850 3.701 -8.248) 9.228 36.886 ( -0.000 -0.000 -14.561) 14.561 ======================= Grid point 172 (33/40) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( -0.000 0.000 5.741) 5.741 1.633 ( -0.000 -0.000 5.741) 5.741 1.669 ( 0.000 -0.000 1.619) 1.619 1.669 ( 0.000 0.000 1.619) 1.619 2.345 ( 0.000 0.000 0.281) 0.281 2.345 ( 0.000 0.000 0.281) 0.281 2.365 ( 0.000 -0.000 -0.945) 0.945 2.365 ( 0.000 0.000 -0.945) 0.945 2.573 ( 0.000 0.000 12.527) 12.527 2.845 ( 0.000 0.000 -12.695) 12.695 3.211 ( 0.000 0.000 13.713) 13.713 3.211 ( 0.000 0.000 13.713) 13.713 3.441 ( 0.000 -0.000 -4.962) 4.962 3.441 ( 0.000 0.000 -4.962) 4.962 3.460 ( 0.000 0.000 14.501) 14.501 3.474 ( 0.000 0.000 10.522) 10.522 3.857 ( 0.000 0.000 -3.043) 3.043 3.857 ( 0.000 0.000 -3.043) 3.043 3.899 ( 0.000 0.000 -9.844) 9.844 3.899 ( -0.000 0.000 -9.844) 9.844 4.095 ( 0.000 0.000 6.329) 6.329 4.370 ( 0.000 0.000 -17.140) 17.140 4.506 ( 0.000 -0.000 2.177) 2.177 4.506 ( 0.000 -0.000 2.177) 2.177 4.570 ( 0.000 0.000 -3.992) 3.992 4.570 ( -0.000 0.000 -3.992) 3.992 4.936 ( 0.000 0.000 6.106) 6.106 5.021 ( 0.000 0.000 -2.457) 2.457 5.294 ( 0.000 -0.000 7.930) 7.930 5.294 ( -0.000 0.000 7.930) 7.930 5.362 ( 0.000 0.000 5.257) 5.257 5.451 ( 0.000 0.000 -7.665) 7.665 5.451 ( 0.000 0.000 -7.665) 7.665 5.505 ( -0.000 0.000 -8.489) 8.489 5.656 ( 0.000 0.000 3.815) 3.815 5.742 ( -0.000 0.000 -4.433) 4.433 6.003 ( 0.000 0.000 7.726) 7.726 6.089 ( 0.000 0.000 11.711) 11.711 6.089 ( -0.000 -0.000 11.711) 11.711 6.168 ( -0.000 0.000 -8.490) 8.490 6.293 ( 0.000 0.000 -8.437) 8.437 6.293 ( 0.000 0.000 -8.437) 8.437 12.901 ( 0.000 0.000 1.234) 1.234 12.906 ( -0.000 0.000 1.802) 1.802 12.906 ( 0.000 0.000 1.802) 1.802 12.937 ( 0.000 0.000 -1.220) 1.220 12.937 ( 0.000 0.000 -1.220) 1.220 12.940 ( -0.000 0.000 -2.656) 2.656 13.224 ( 0.000 0.000 2.008) 2.008 13.224 ( -0.000 0.000 2.008) 2.008 13.273 ( 0.000 0.000 -2.758) 2.758 13.273 ( 0.000 0.000 -2.758) 2.758 13.292 ( 0.000 -0.000 2.414) 2.414 13.335 ( 0.000 -0.000 -1.802) 1.802 17.343 ( 0.000 0.000 0.127) 0.127 17.343 ( 0.000 0.000 0.127) 0.127 17.350 ( -0.000 0.000 -0.583) 0.583 17.350 ( 0.000 0.000 -0.583) 0.583 17.663 ( 0.000 0.000 3.040) 3.040 17.720 ( 0.000 0.000 -2.255) 2.255 17.797 ( 0.000 0.000 0.140) 0.140 17.797 ( 0.000 -0.000 0.140) 0.140 17.805 ( 0.000 -0.000 -0.605) 0.605 17.805 ( -0.000 0.000 -0.605) 0.605 17.889 ( 0.000 0.000 3.804) 3.804 17.959 ( 0.000 0.000 -2.500) 2.500 18.064 ( 0.000 -0.000 0.268) 0.268 18.081 ( -0.000 0.000 -1.670) 1.670 18.120 ( 0.000 -0.000 1.150) 1.150 18.120 ( -0.000 0.000 1.150) 1.150 18.140 ( 0.000 0.000 -0.864) 0.864 18.140 ( 0.000 0.000 -0.864) 0.864 27.566 ( -0.000 0.000 0.667) 0.667 27.566 ( 0.000 0.000 0.667) 0.667 27.581 ( 0.000 0.000 -0.785) 0.785 27.581 ( -0.000 -0.000 -0.785) 0.785 27.700 ( -0.000 0.000 4.561) 4.561 27.808 ( 0.000 0.000 -6.070) 6.070 28.625 ( 0.000 0.000 3.623) 3.623 28.625 ( 0.000 -0.000 3.623) 3.623 28.684 ( 0.000 0.000 -2.135) 2.135 28.684 ( 0.000 0.000 -2.135) 2.135 29.551 ( -0.000 0.000 1.517) 1.517 29.603 ( 0.000 -0.000 -3.522) 3.522 30.667 ( 0.000 0.000 5.198) 5.198 30.667 ( 0.000 -0.000 5.198) 5.198 30.764 ( 0.000 0.000 -4.474) 4.474 30.764 ( 0.000 0.000 -4.474) 4.474 33.595 ( 0.000 0.000 7.222) 7.222 33.693 ( -0.000 -0.000 -2.518) 2.518 36.154 ( -0.000 0.000 2.111) 2.111 36.154 ( 0.000 0.000 2.111) 2.111 36.205 ( 0.000 0.000 -2.937) 2.937 36.205 ( 0.000 0.000 -2.937) 2.937 36.551 ( 0.000 0.000 9.288) 9.288 36.775 ( 0.000 0.000 -12.682) 12.682 ======================= Grid point 173 (34/40) ======================= q-point: ( 0.17 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( -4.394 -2.383 8.140) 9.552 1.622 ( -0.376 -0.374 7.375) 7.394 1.661 ( -0.750 -0.829 -0.613) 1.275 1.696 ( 0.960 0.954 -0.382) 1.406 2.309 ( -2.157 -0.220 2.496) 3.307 2.331 ( -0.302 -2.010 1.364) 2.448 2.393 ( 0.309 3.858 -1.324) 4.090 2.418 ( 4.229 -0.655 -3.208) 5.348 2.605 ( 2.945 1.940 11.925) 12.436 2.850 ( 0.935 0.515 -9.876) 9.933 3.230 ( 2.152 0.762 10.310) 10.560 3.245 ( 2.483 2.029 12.573) 12.975 3.414 ( -1.379 -1.037 -1.736) 2.448 3.484 ( 3.068 1.864 -3.975) 5.356 3.511 ( 2.756 1.316 5.236) 6.061 3.524 ( 4.262 2.879 9.119) 10.469 3.812 ( -2.048 -1.254 -2.548) 3.501 3.843 ( -1.893 0.091 -3.202) 3.720 3.865 ( 0.205 -2.187 -5.501) 5.924 3.918 ( 0.600 1.480 -8.852) 8.995 4.166 ( 3.093 1.572 6.553) 7.415 4.357 ( -1.450 -0.376 -7.524) 7.672 4.498 ( -0.846 -0.188 2.450) 2.599 4.546 ( -0.404 -2.254 -2.128) 3.126 4.595 ( 2.590 4.747 -4.333) 6.930 4.619 ( 5.948 1.632 -5.479) 8.250 4.909 ( -1.828 -1.074 5.253) 5.665 4.972 ( -4.041 -2.370 -0.743) 4.743 5.123 ( -7.593 -4.467 5.577) 10.426 5.269 ( -9.069 -4.889 -8.277) 13.216 5.293 ( -0.566 -0.690 6.115) 6.180 5.408 ( -3.844 -2.006 -4.772) 6.447 5.478 ( 3.095 1.703 6.313) 7.234 5.623 ( -3.220 1.078 -3.031) 4.552 5.635 ( 5.043 1.176 -4.067) 6.584 5.653 ( -1.231 -2.001 -1.397) 2.733 6.011 ( 0.099 -0.264 7.347) 7.352 6.058 ( -2.121 -0.641 10.092) 10.333 6.112 ( 0.140 0.011 0.289) 0.321 6.234 ( 4.412 2.593 0.141) 5.119 6.252 ( -3.018 -1.928 -8.309) 9.048 6.331 ( 2.500 1.490 -5.821) 6.508 12.880 ( -1.040 -0.655 0.470) 1.316 12.884 ( -1.108 -0.542 0.362) 1.286 12.911 ( 0.422 0.126 2.065) 2.111 12.943 ( 0.416 0.422 -1.119) 1.266 12.969 ( 2.032 0.812 -0.567) 2.260 12.974 ( 1.879 1.339 -1.236) 2.617 13.217 ( -0.707 -0.103 1.995) 2.118 13.219 ( -0.326 -0.531 1.876) 1.977 13.254 ( -1.072 -0.445 -0.823) 1.422 13.267 ( -0.395 -0.403 -2.738) 2.795 13.301 ( 0.292 0.218 0.318) 0.483 13.330 ( -0.329 -0.200 -1.673) 1.716 17.315 ( -1.986 -1.156 0.093) 2.300 17.319 ( -2.182 -1.250 -0.332) 2.537 17.343 ( 0.011 0.025 0.093) 0.097 17.349 ( -0.033 -0.039 -0.532) 0.534 17.680 ( 1.128 0.648 2.702) 2.998 17.716 ( -0.584 -0.349 0.380) 0.779 17.777 ( -0.828 -0.485 -0.977) 1.369 17.789 ( -0.654 -0.369 -0.893) 1.167 17.814 ( 1.266 0.817 0.363) 1.550 17.826 ( 1.489 0.806 -0.695) 1.831 17.929 ( 1.754 1.013 0.262) 2.042 17.947 ( -0.833 -0.501 -1.421) 1.722 18.069 ( 0.512 0.324 0.526) 0.803 18.075 ( -0.085 -0.141 0.103) 0.194 18.117 ( -0.261 -0.025 1.295) 1.322 18.134 ( 0.440 0.187 0.238) 0.535 18.139 ( -0.053 0.013 -0.942) 0.944 18.148 ( 0.861 0.458 -1.023) 1.414 27.562 ( -0.289 -0.160 0.953) 1.008 27.576 ( 0.469 0.035 0.332) 0.576 27.578 ( 0.014 0.288 -0.256) 0.385 27.592 ( 0.836 0.431 -0.799) 1.234 27.703 ( 0.233 0.136 3.573) 3.583 27.795 ( -1.045 -0.603 -5.339) 5.473 28.636 ( 0.827 0.498 3.283) 3.422 28.672 ( 3.639 1.889 2.807) 4.969 28.688 ( 0.335 0.463 -1.695) 1.788 28.718 ( 2.785 1.528 -1.551) 3.535 29.494 ( -4.521 -2.607 1.749) 5.504 29.547 ( -4.438 -2.562 -3.522) 6.218 30.637 ( -2.003 -1.304 6.861) 7.265 30.665 ( -0.298 0.076 5.486) 5.495 30.763 ( 0.329 -0.737 -5.422) 5.482 30.772 ( 0.040 0.848 -5.263) 5.331 33.591 ( -0.291 -0.172 6.451) 6.460 33.661 ( -2.368 -1.364 -0.223) 2.742 36.144 ( -0.619 -0.550 2.566) 2.696 36.182 ( 1.713 1.894 2.658) 3.686 36.204 ( 0.486 -0.613 -3.090) 3.188 36.255 ( 3.643 2.286 -4.432) 6.175 36.536 ( -1.217 -0.705 8.808) 8.920 36.754 ( -1.711 -0.988 -12.533) 12.687 ======================= Grid point 174 (35/40) ======================= q-point: ( 0.33 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( -5.330 -2.813 13.653) 14.924 1.608 ( -0.262 -1.491 4.347) 4.603 1.636 ( -0.252 -0.268 -0.004) 0.368 1.705 ( -1.138 0.580 -3.918) 4.121 2.271 ( -0.300 -2.511 2.470) 3.535 2.295 ( -3.240 2.129 0.778) 3.954 2.441 ( 0.707 2.641 0.163) 2.739 2.466 ( 3.136 -3.340 -2.486) 5.212 2.723 ( 4.937 4.465 8.431) 10.743 2.894 ( 2.454 0.919 -5.516) 6.107 3.293 ( 2.838 1.047 10.709) 11.128 3.333 ( 3.245 3.156 0.785) 4.594 3.402 ( 1.647 0.222 5.775) 6.010 3.546 ( 0.920 0.795 -1.358) 1.823 3.591 ( 3.990 1.123 1.212) 4.319 3.643 ( 3.212 5.184 -3.048) 6.818 3.782 ( 0.959 -0.535 0.278) 1.133 3.830 ( 1.682 -1.736 -2.993) 3.847 3.872 ( 0.868 -0.360 0.512) 1.071 3.932 ( -0.719 1.015 -5.878) 6.008 4.153 ( -3.391 -2.217 6.752) 7.874 4.325 ( -2.861 1.702 -7.457) 8.166 4.474 ( -0.860 -1.293 3.708) 4.020 4.515 ( -0.451 -1.556 1.870) 2.474 4.637 ( -2.436 -0.581 -2.049) 3.236 4.710 ( -0.142 -0.957 -4.116) 4.228 4.876 ( 0.012 -0.169 4.244) 4.247 4.902 ( 2.009 1.109 -0.344) 2.320 5.009 ( -1.918 -2.267 0.009) 2.970 5.086 ( -5.102 -2.330 -7.339) 9.237 5.244 ( -3.085 -1.510 2.882) 4.484 5.290 ( -5.541 -2.291 -1.546) 6.192 5.459 ( -1.759 -1.077 7.212) 7.501 5.607 ( -1.488 2.228 -5.360) 5.993 5.686 ( 5.855 -1.087 2.121) 6.322 5.769 ( 5.526 3.470 -4.706) 8.045 5.951 ( -3.906 -2.120 8.024) 9.173 6.050 ( -0.295 0.767 2.552) 2.681 6.098 ( -0.749 -0.825 -1.308) 1.718 6.143 ( -5.236 -2.786 -7.466) 9.535 6.332 ( 2.967 1.493 2.470) 4.140 6.386 ( 1.724 1.045 -2.557) 3.256 12.860 ( -0.519 -0.338 0.217) 0.656 12.864 ( -0.605 -0.272 0.011) 0.663 12.922 ( 0.578 0.119 2.654) 2.719 12.957 ( 0.414 0.516 -0.708) 0.969 13.014 ( 1.911 0.622 -0.723) 2.136 13.020 ( 1.421 1.196 -1.207) 2.215 13.197 ( -1.207 -0.107 1.975) 2.317 13.203 ( -0.530 -0.933 2.150) 2.403 13.234 ( -0.762 -0.251 -1.021) 1.299 13.253 ( -0.419 -0.511 -2.691) 2.771 13.303 ( -0.161 0.130 -0.052) 0.213 13.325 ( -0.051 -0.131 -1.533) 1.540 17.266 ( -1.619 -1.253 -0.023) 2.047 17.267 ( -1.891 -0.760 -0.137) 2.043 17.344 ( 0.059 0.044 0.052) 0.090 17.348 ( -0.048 -0.054 -0.364) 0.371 17.689 ( -0.650 -0.478 3.275) 3.373 17.713 ( 0.770 0.498 2.028) 2.226 17.770 ( -0.411 -0.261 -2.569) 2.615 17.780 ( 0.241 0.194 -2.540) 2.559 17.851 ( 1.329 1.063 0.588) 1.801 17.862 ( 1.367 0.676 -0.527) 1.614 17.925 ( -0.849 -0.361 -0.094) 0.928 17.944 ( -0.228 -0.426 -1.675) 1.744 18.076 ( 0.291 0.130 1.063) 1.110 18.088 ( 0.652 -0.166 -0.201) 0.702 18.118 ( 0.205 0.970 1.317) 1.649 18.140 ( -0.157 0.636 0.205) 0.687 18.141 ( 0.688 -0.517 -0.245) 0.894 18.164 ( 0.216 0.044 -1.248) 1.268 27.556 ( -0.174 -0.137 1.162) 1.183 27.568 ( -0.414 -0.199 -0.102) 0.471 27.600 ( 0.895 0.608 0.744) 1.313 27.615 ( 0.968 0.446 -0.715) 1.284 27.711 ( 0.477 0.290 1.331) 1.443 27.763 ( -1.438 -0.824 -3.633) 3.994 28.660 ( 1.055 0.648 2.290) 2.603 28.691 ( 0.043 -0.097 -0.611) 0.620 28.785 ( 4.572 3.091 1.618) 5.751 28.806 ( 4.317 2.104 -0.536) 4.832 29.361 ( -5.567 -3.201 1.824) 6.676 29.412 ( -6.053 -3.478 -3.191) 7.676 30.589 ( -1.478 -1.082 9.191) 9.372 30.660 ( -0.465 0.356 5.762) 5.791 30.763 ( 1.207 -1.997 -7.278) 7.643 30.779 ( -0.768 1.845 -5.693) 6.033 33.579 ( -0.896 -0.606 5.561) 5.666 33.606 ( -1.577 -0.824 2.977) 3.468 36.126 ( -0.547 -0.531 3.292) 3.379 36.196 ( -0.559 0.557 -3.281) 3.374 36.262 ( 4.120 1.297 3.448) 5.527 36.350 ( 2.822 2.113 -4.345) 5.595 36.503 ( -0.888 -0.586 5.536) 5.637 36.696 ( -2.899 -1.668 -12.100) 12.554 ======================= Grid point 175 (36/40) ======================= q-point: (-0.50 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( 0.000 0.000 16.698) 16.698 1.595 ( 0.000 -0.000 2.096) 2.096 1.647 ( 0.000 0.000 1.852) 1.852 1.682 ( 0.000 0.000 -7.284) 7.284 2.255 ( 0.000 -0.000 2.245) 2.245 2.275 ( -0.000 0.000 1.050) 1.050 2.464 ( 0.000 -0.000 -0.379) 0.379 2.472 ( 0.000 0.000 -1.224) 1.224 2.803 ( -0.000 0.000 6.631) 6.631 2.926 ( 0.000 -0.000 -3.563) 3.563 3.331 ( 0.000 0.000 3.474) 3.474 3.369 ( 0.000 0.000 9.646) 9.646 3.479 ( 0.000 0.000 0.484) 0.484 3.514 ( 0.000 0.000 1.855) 1.855 3.633 ( 0.000 0.000 -2.283) 2.283 3.719 ( 0.000 0.000 -7.325) 7.325 3.813 ( 0.000 -0.000 2.346) 2.346 3.845 ( -0.000 0.000 0.279) 0.279 3.872 ( 0.000 -0.000 -0.563) 0.563 3.927 ( 0.000 0.000 -4.024) 4.024 4.089 ( 0.000 0.000 8.567) 8.567 4.304 ( 0.000 0.000 -9.774) 9.774 4.441 ( 0.000 0.000 5.025) 5.025 4.497 ( 0.000 0.000 6.940) 6.940 4.594 ( 0.000 0.000 -3.952) 3.952 4.670 ( 0.000 0.000 -5.160) 5.160 4.911 ( 0.000 0.000 3.942) 3.942 4.946 ( 0.000 0.000 -2.792) 2.792 4.974 ( 0.000 -0.000 -0.340) 0.340 5.049 ( 0.000 0.000 -4.646) 4.646 5.201 ( -0.000 0.000 0.749) 0.749 5.208 ( 0.000 0.000 0.040) 0.040 5.438 ( 0.000 0.000 7.963) 7.963 5.602 ( 0.000 -0.000 -7.287) 7.287 5.766 ( 0.000 0.000 8.922) 8.922 5.836 ( -0.000 0.000 -0.234) 0.234 5.916 ( 0.000 0.000 -1.611) 1.611 6.016 ( -0.000 0.000 -10.098) 10.098 6.072 ( 0.000 0.000 1.548) 1.548 6.088 ( -0.000 0.000 0.486) 0.486 6.367 ( 0.000 0.000 2.737) 2.737 6.408 ( 0.000 -0.000 -1.448) 1.448 12.854 ( 0.000 0.000 0.133) 0.133 12.857 ( 0.000 0.000 -0.032) 0.032 12.929 ( 0.000 0.000 2.999) 2.999 12.964 ( 0.000 0.000 -0.379) 0.379 13.038 ( 0.000 0.000 -1.214) 1.214 13.041 ( 0.000 -0.000 -1.431) 1.431 13.183 ( -0.000 0.000 2.022) 2.022 13.189 ( 0.000 -0.000 2.674) 2.674 13.225 ( 0.000 0.000 -1.367) 1.367 13.246 ( 0.000 -0.000 -2.876) 2.876 13.302 ( 0.000 0.000 0.135) 0.135 13.324 ( 0.000 0.000 -1.527) 1.527 17.243 ( 0.000 -0.000 -0.073) 0.073 17.245 ( 0.000 0.000 -0.135) 0.135 17.345 ( 0.000 -0.000 -0.016) 0.016 17.347 ( 0.000 0.000 -0.235) 0.235 17.679 ( 0.000 0.000 3.606) 3.606 17.724 ( 0.000 0.000 1.867) 1.867 17.764 ( 0.000 0.000 -3.083) 3.083 17.785 ( 0.000 0.000 -2.723) 2.723 17.874 ( 0.000 -0.000 0.181) 0.181 17.876 ( 0.000 0.000 0.506) 0.506 17.917 ( 0.000 -0.000 -0.388) 0.388 17.933 ( 0.000 0.000 -1.562) 1.562 18.084 ( 0.000 0.000 0.905) 0.905 18.086 ( -0.000 -0.000 0.601) 0.601 18.131 ( 0.000 -0.000 0.524) 0.524 18.142 ( 0.000 0.000 -0.250) 0.250 18.152 ( -0.000 -0.000 -0.287) 0.287 18.158 ( 0.000 0.000 -0.693) 0.693 27.554 ( 0.000 0.000 1.056) 1.056 27.562 ( 0.000 0.000 0.244) 0.244 27.613 ( 0.000 0.000 0.888) 0.888 27.627 ( 0.000 0.000 -0.567) 0.567 27.726 ( 0.000 0.000 -0.921) 0.921 27.735 ( 0.000 0.000 -1.785) 1.785 28.680 ( 0.000 0.000 1.022) 1.022 28.686 ( -0.000 -0.000 0.658) 0.658 28.856 ( 0.000 0.000 1.531) 1.531 28.872 ( 0.000 0.000 -0.246) 0.246 29.283 ( 0.000 0.000 1.047) 1.047 29.318 ( 0.000 0.000 -2.420) 2.420 30.569 ( 0.000 0.000 10.094) 10.094 30.657 ( 0.000 0.000 5.780) 5.780 30.763 ( 0.000 0.000 -8.157) 8.157 30.782 ( 0.000 0.000 -5.621) 5.621 33.560 ( 0.000 0.000 6.357) 6.357 33.591 ( 0.000 0.000 3.038) 3.038 36.118 ( 0.000 0.000 3.610) 3.610 36.193 ( 0.000 0.000 -3.672) 3.672 36.340 ( 0.000 0.000 1.723) 1.723 36.352 ( 0.000 0.000 4.638) 4.638 36.510 ( 0.000 0.000 -2.492) 2.492 36.645 ( 0.000 0.000 -11.765) 11.765 ======================= Grid point 180 (37/40) ======================= q-point: ( 0.17 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( -2.993 -6.236 10.611) 12.667 1.573 ( -1.741 -0.909 7.398) 7.655 1.639 ( -0.845 -1.319 -1.085) 1.905 1.722 ( 0.786 0.110 -3.148) 3.247 2.252 ( -1.744 -2.261 3.473) 4.495 2.320 ( -0.386 -3.971 -2.394) 4.653 2.434 ( 2.592 4.778 3.248) 6.332 2.516 ( 0.736 7.003 -3.775) 7.990 2.652 ( 3.488 2.208 10.806) 11.568 2.877 ( 0.789 1.910 -7.892) 8.158 3.284 ( 1.319 4.428 3.534) 5.817 3.314 ( 4.481 3.986 15.247) 16.384 3.396 ( -0.789 0.490 -1.859) 2.078 3.547 ( 2.293 2.515 -2.399) 4.164 3.556 ( 0.326 3.191 2.692) 4.188 3.607 ( 4.534 4.138 3.078) 6.866 3.780 ( -0.905 -1.729 -2.013) 2.804 3.818 ( -2.411 0.251 -5.263) 5.794 3.859 ( -0.292 0.202 2.447) 2.473 3.943 ( 1.353 0.368 -7.698) 7.825 4.177 ( -1.631 -1.519 5.372) 5.816 4.306 ( -0.321 -4.715 -4.617) 6.607 4.502 ( 0.288 -1.299 2.887) 3.179 4.528 ( -1.402 1.900 -1.077) 2.596 4.639 ( 1.291 0.078 -2.704) 2.998 4.705 ( 0.443 2.380 -4.146) 4.801 4.885 ( -2.381 -3.896 3.366) 5.673 4.894 ( 0.589 1.270 1.257) 1.882 5.026 ( -2.510 -3.290 1.309) 4.341 5.120 ( -3.624 -6.761 -7.289) 10.582 5.272 ( -1.113 -2.356 3.934) 4.719 5.345 ( -1.833 -4.376 -3.182) 5.712 5.463 ( -1.686 -2.733 5.896) 6.713 5.554 ( -0.240 -2.897 -1.173) 3.135 5.686 ( 0.786 5.187 -0.492) 5.269 5.741 ( 3.052 5.244 -4.952) 7.832 5.995 ( -2.783 -2.889 7.721) 8.701 6.035 ( 1.864 -0.139 5.009) 5.346 6.102 ( -0.846 -1.142 -1.730) 2.239 6.181 ( -2.514 -4.421 -7.882) 9.380 6.308 ( 1.755 3.492 2.348) 4.559 6.372 ( 1.185 1.935 -3.418) 4.103 12.864 ( -0.424 -0.654 0.271) 0.825 12.869 ( -0.338 -0.746 -0.020) 0.820 12.916 ( 0.027 0.366 2.618) 2.643 12.955 ( 0.637 0.672 -1.120) 1.453 13.002 ( 0.837 2.071 -0.336) 2.259 13.011 ( 1.360 1.926 -1.161) 2.628 13.192 ( -0.981 -1.885 1.962) 2.892 13.214 ( -0.363 -0.282 1.246) 1.328 13.247 ( 0.442 -0.877 -0.883) 1.321 13.253 ( -1.097 -0.204 -1.591) 1.943 13.303 ( 0.149 -0.106 -0.312) 0.362 13.325 ( -0.200 -0.197 -1.637) 1.661 17.275 ( -1.269 -2.136 0.209) 2.493 17.282 ( -1.118 -2.019 -0.456) 2.353 17.342 ( -0.006 -0.019 0.219) 0.220 17.349 ( -0.062 -0.073 -0.463) 0.473 17.700 ( 0.016 0.996 2.477) 2.669 17.703 ( 0.102 -0.704 2.730) 2.821 17.773 ( 0.008 0.187 -2.615) 2.621 17.775 ( -0.258 -0.679 -1.969) 2.098 17.843 ( 1.099 1.492 0.323) 1.881 17.853 ( 0.838 1.615 -0.690) 1.946 17.929 ( -0.460 -0.923 -0.023) 1.031 17.948 ( -0.051 0.263 -1.632) 1.654 18.076 ( 0.244 0.349 0.893) 0.990 18.085 ( 0.106 1.154 0.147) 1.168 18.116 ( 0.732 -0.420 1.025) 1.327 18.127 ( -0.275 0.073 0.377) 0.472 18.146 ( 0.007 0.134 -0.306) 0.334 18.163 ( 0.319 0.666 -1.257) 1.458 27.555 ( -0.246 -0.387 1.144) 1.233 27.568 ( -0.316 -0.577 -0.225) 0.696 27.596 ( 0.766 1.177 0.702) 1.571 27.612 ( 0.677 1.338 -0.834) 1.716 27.707 ( 0.153 0.246 2.091) 2.111 27.772 ( -0.820 -1.429 -4.158) 4.473 28.662 ( 1.122 1.822 2.645) 3.402 28.699 ( 0.342 1.179 -0.757) 1.442 28.746 ( 2.891 3.738 1.508) 4.961 28.769 ( 1.459 3.356 -0.649) 3.716 29.397 ( -3.451 -6.000 1.938) 7.187 29.451 ( -3.543 -6.151 -3.437) 7.887 30.605 ( -1.113 -1.415 9.223) 9.397 30.659 ( 0.384 -0.531 4.832) 4.876 30.746 ( -1.395 -0.722 -4.007) 4.304 30.795 ( 1.240 1.149 -8.090) 8.265 33.585 ( -0.324 -0.454 5.376) 5.405 33.615 ( -1.414 -2.553 2.652) 3.943 36.136 ( -0.550 -0.323 2.719) 2.793 36.179 ( 0.320 -0.992 -0.467) 1.142 36.252 ( 1.381 3.931 1.279) 4.359 36.331 ( 2.982 4.477 -6.041) 8.088 36.507 ( -1.125 -1.878 7.632) 7.940 36.714 ( -1.605 -2.785 -12.261) 12.676 ======================= Grid point 181 (38/40) ======================= q-point: ( 0.33 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( -2.290 -3.504 14.912) 15.488 1.558 ( 0.530 -0.215 3.651) 3.695 1.637 ( 1.794 -0.896 -0.045) 2.006 1.696 ( -2.055 -1.931 -7.366) 7.887 2.210 ( -0.103 -1.949 4.967) 5.337 2.274 ( -0.013 -3.876 0.290) 3.887 2.506 ( -0.902 5.342 3.569) 6.488 2.572 ( -2.700 9.091 -1.186) 9.557 2.775 ( 4.826 0.953 3.371) 5.963 2.892 ( 0.885 -1.834 -4.330) 4.785 3.364 ( 0.922 5.227 4.915) 7.234 3.394 ( -1.535 3.554 -0.990) 3.996 3.457 ( 4.401 4.070 10.466) 12.061 3.561 ( -1.956 0.094 -1.220) 2.308 3.611 ( 1.717 0.246 -0.652) 1.854 3.740 ( 5.810 0.199 3.668) 6.874 3.750 ( -1.054 -0.479 -3.445) 3.634 3.780 ( 0.442 -1.368 -2.282) 2.698 3.835 ( -0.045 -3.214 4.016) 5.144 3.949 ( -0.773 0.924 -10.375) 10.445 4.117 ( -2.002 -0.939 7.507) 7.826 4.250 ( 0.371 -7.106 -3.336) 7.859 4.490 ( -0.262 1.064 2.150) 2.414 4.522 ( -3.156 2.098 1.783) 4.188 4.594 ( -0.620 -2.532 -3.973) 4.752 4.668 ( -1.734 -2.739 -5.376) 6.278 4.891 ( 1.953 1.763 4.141) 4.906 4.940 ( 0.160 -0.677 0.176) 0.718 4.983 ( 0.342 2.957 -0.749) 3.070 5.054 ( -0.336 -0.689 -4.947) 5.006 5.223 ( -1.707 -0.418 2.123) 2.757 5.256 ( -4.027 -1.359 -1.269) 4.436 5.423 ( 0.394 -2.448 6.746) 7.187 5.530 ( 1.806 -4.650 -1.789) 5.299 5.771 ( 2.252 5.518 2.852) 6.607 5.841 ( 1.925 2.360 -2.656) 4.041 5.922 ( -1.917 -1.440 1.780) 2.986 6.033 ( -1.976 -1.343 -6.321) 6.757 6.075 ( 0.164 -0.723 1.024) 1.264 6.100 ( -1.940 -1.505 -1.199) 2.733 6.359 ( 1.039 1.118 2.271) 2.736 6.398 ( 0.642 -0.116 -1.512) 1.647 12.855 ( -0.157 -0.141 0.116) 0.241 12.858 ( -0.195 -0.264 -0.132) 0.354 12.921 ( 0.320 -0.148 3.246) 3.265 12.971 ( 0.104 0.617 -1.291) 1.434 13.039 ( 0.640 1.599 -0.313) 1.750 13.047 ( 0.485 1.348 -1.123) 1.820 13.155 ( -0.227 -2.350 1.844) 2.995 13.205 ( 0.223 -1.052 -1.824) 2.117 13.225 ( -1.284 0.600 1.162) 1.833 13.253 ( 0.169 0.128 0.015) 0.213 13.303 ( -0.122 0.020 -0.892) 0.901 13.320 ( 0.066 -0.301 -1.671) 1.699 17.240 ( -0.507 -1.018 0.250) 1.165 17.249 ( -0.636 -0.750 -0.608) 1.156 17.343 ( 0.132 -0.065 0.153) 0.212 17.346 ( -0.046 -0.135 -0.239) 0.278 17.689 ( -0.623 0.503 3.366) 3.460 17.718 ( 0.574 -0.193 2.450) 2.524 17.764 ( -0.236 -0.008 -3.101) 3.110 17.780 ( 0.352 -0.212 -2.904) 2.933 17.873 ( 0.501 0.574 -0.054) 0.764 17.878 ( 0.415 0.786 -0.234) 0.919 17.915 ( -0.193 -0.453 0.478) 0.686 17.941 ( -0.486 0.176 -1.697) 1.774 18.086 ( 0.187 0.832 1.054) 1.355 18.092 ( -0.331 0.620 0.650) 0.957 18.124 ( 0.536 -0.754 0.587) 1.095 18.140 ( 1.059 0.556 -0.276) 1.227 18.143 ( -0.212 -0.198 -0.014) 0.290 18.163 ( -0.495 -0.290 -1.113) 1.252 27.549 ( 0.064 -0.311 1.050) 1.097 27.558 ( -0.071 -0.645 0.204) 0.680 27.619 ( 0.238 1.035 0.905) 1.395 27.636 ( 0.148 1.407 -0.791) 1.621 27.715 ( 0.679 0.081 -0.026) 0.685 27.740 ( -0.958 -1.269 -2.409) 2.886 28.701 ( -0.096 3.032 1.446) 3.360 28.714 ( -1.041 2.275 0.333) 2.524 28.828 ( 2.202 0.137 0.742) 2.327 28.830 ( 3.394 -0.078 0.445) 3.424 29.287 ( -2.018 -2.964 1.154) 3.767 29.327 ( -2.876 -4.079 -2.711) 5.679 30.580 ( -0.758 0.177 11.106) 11.133 30.664 ( -0.083 0.216 4.638) 4.644 30.720 ( 0.565 -1.938 -3.353) 3.913 30.819 ( -0.362 1.743 -10.157) 10.312 33.565 ( -0.878 -0.474 5.595) 5.683 33.583 ( 0.138 -1.218 3.756) 3.951 36.125 ( -0.507 0.371 2.955) 3.021 36.172 ( 0.627 -1.826 -1.351) 2.356 36.329 ( 2.116 3.930 4.404) 6.270 36.404 ( -1.724 2.789 -2.479) 4.111 36.481 ( 1.866 -1.469 0.563) 2.440 36.648 ( -1.729 -2.679 -12.012) 12.428 ======================= Grid point 182 (39/40) ======================= q-point: (-0.50 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 3.969 0.248 14.753) 15.280 1.575 ( 0.730 -0.469 7.010) 7.064 1.623 ( 0.035 -2.290 -4.805) 5.323 1.695 ( 1.923 0.999 -5.490) 5.902 2.218 ( 2.350 -0.967 3.217) 4.099 2.254 ( 1.637 -1.312 1.522) 2.592 2.510 ( -3.854 3.281 3.961) 6.428 2.603 ( -4.705 7.900 -3.304) 9.771 2.742 ( -4.132 -5.003 6.225) 8.992 2.904 ( 1.111 -1.799 -5.721) 6.099 3.363 ( -3.998 2.473 2.407) 5.282 3.401 ( -4.391 1.979 11.817) 12.760 3.453 ( -4.760 -1.291 0.057) 4.933 3.547 ( 1.051 2.103 -0.208) 2.360 3.621 ( -0.137 -2.660 -5.388) 6.011 3.679 ( -4.574 0.316 2.643) 5.292 3.779 ( 1.187 -3.078 0.756) 3.385 3.824 ( 2.953 -1.507 -0.544) 3.360 3.846 ( 2.571 -2.736 4.279) 5.692 3.949 ( -1.286 1.371 -9.920) 10.097 4.113 ( 2.056 2.031 5.089) 5.852 4.218 ( 3.821 -2.995 -1.592) 5.109 4.492 ( -0.863 0.480 3.996) 4.116 4.537 ( 1.158 3.829 -3.199) 5.122 4.583 ( 1.930 -1.181 -2.606) 3.451 4.676 ( 3.736 0.018 -4.446) 5.807 4.899 ( -2.754 -1.335 4.791) 5.685 4.929 ( 0.195 0.373 0.537) 0.683 5.009 ( -1.130 0.041 -1.281) 1.709 5.042 ( 0.235 0.403 -5.043) 5.064 5.218 ( 0.827 1.297 1.560) 2.190 5.244 ( 2.748 3.113 -0.799) 4.229 5.423 ( 1.897 -1.520 6.855) 7.273 5.527 ( 2.482 -3.444 -1.290) 4.437 5.798 ( -5.131 -0.746 -0.783) 5.243 5.837 ( -2.629 -0.327 -2.171) 3.425 5.908 ( 2.545 2.102 4.505) 5.585 6.041 ( 0.952 0.277 -4.237) 4.352 6.069 ( 1.699 -0.157 -0.640) 1.822 6.097 ( 1.705 1.112 -1.994) 2.850 6.360 ( -1.358 -0.370 2.336) 2.727 6.399 ( -0.244 -0.616 -1.491) 1.632 12.855 ( 0.219 0.063 0.081) 0.242 12.858 ( 0.284 0.046 -0.073) 0.297 12.922 ( 0.093 -0.408 3.212) 3.239 12.969 ( -0.748 0.293 -1.055) 1.326 13.039 ( -1.419 0.159 -0.671) 1.578 13.048 ( -1.653 0.315 -1.208) 2.071 13.153 ( 2.097 -0.937 2.222) 3.195 13.205 ( 0.856 -0.684 -1.756) 2.070 13.226 ( 0.103 1.283 1.087) 1.685 13.255 ( -0.078 -0.051 -0.356) 0.368 13.301 ( -0.105 0.137 -0.601) 0.625 13.322 ( 0.292 -0.208 -1.745) 1.782 17.241 ( 1.163 -0.086 0.216) 1.186 17.249 ( 0.931 0.195 -0.567) 1.107 17.343 ( -0.012 -0.143 0.120) 0.187 17.346 ( 0.152 -0.035 -0.213) 0.264 17.690 ( -0.046 0.817 3.368) 3.467 17.717 ( -0.166 -0.631 2.467) 2.552 17.765 ( 0.152 0.230 -3.082) 3.094 17.779 ( -0.042 -0.433 -2.909) 2.942 17.868 ( -0.994 0.068 0.169) 1.010 17.880 ( -0.786 -0.148 -0.860) 1.174 17.914 ( 0.427 0.062 0.904) 1.002 17.944 ( 0.287 0.360 -1.744) 1.803 18.087 ( -0.711 0.266 1.307) 1.511 18.100 ( 0.150 1.092 0.342) 1.154 18.113 ( -0.547 -1.257 0.800) 1.587 18.136 ( -0.387 -0.308 -0.800) 0.941 18.148 ( -0.084 -0.305 0.109) 0.335 18.164 ( 0.544 0.251 -0.878) 1.063 27.550 ( 0.256 -0.230 1.008) 1.065 27.557 ( 0.568 -0.238 0.246) 0.663 27.619 ( -1.063 0.333 0.961) 1.471 27.637 ( -1.226 0.545 -0.870) 1.599 27.715 ( -0.415 -0.544 0.001) 0.684 27.740 ( 1.568 0.196 -2.412) 2.884 28.699 ( -2.491 1.539 1.611) 3.342 28.716 ( -1.490 2.189 -0.088) 2.650 28.817 ( -1.690 -2.548 1.873) 3.586 28.839 ( -1.188 -2.367 -0.425) 2.683 29.288 ( 3.554 0.260 1.123) 3.737 29.326 ( 4.969 0.469 -2.694) 5.672 30.582 ( 0.389 0.727 11.415) 11.445 30.656 ( -0.536 0.186 3.742) 3.785 30.728 ( 1.986 -1.649 -2.624) 3.681 30.816 ( -1.685 1.385 -10.286) 10.515 33.567 ( 0.963 0.622 5.424) 5.543 33.581 ( 0.873 -0.828 3.922) 4.102 36.127 ( 0.080 0.679 2.762) 2.845 36.168 ( 0.889 -1.416 -0.764) 1.838 36.337 ( -4.184 -0.448 3.688) 5.595 36.395 ( -1.592 3.214 -1.732) 3.983 36.484 ( 0.329 -2.196 0.145) 2.226 36.648 ( 3.186 0.164 -12.019) 12.435 ======================= Grid point 187 (40/40) ======================= q-point: ( 0.33 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 7.23e-05 7.23e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( -0.000 -0.000 15.144) 15.144 1.597 ( -1.069 -2.138 3.542) 4.273 1.597 ( 1.069 2.138 3.542) 4.273 1.660 ( -0.000 -0.000 -13.944) 13.944 2.209 ( -0.739 -1.479 4.964) 5.232 2.209 ( 0.739 1.479 4.964) 5.232 2.571 ( -0.000 -0.000 6.439) 6.439 2.721 ( -0.000 -0.000 -6.887) 6.887 2.809 ( -2.396 -4.792 0.292) 5.366 2.809 ( 2.396 4.792 0.292) 5.366 3.456 ( -0.000 0.000 9.765) 9.765 3.481 ( -1.175 -2.351 -6.247) 6.778 3.481 ( 1.175 2.351 -6.247) 6.778 3.544 ( -0.000 0.000 12.198) 12.198 3.612 ( -0.000 -0.000 0.229) 0.229 3.716 ( -0.680 -1.360 -0.876) 1.755 3.716 ( 0.680 1.360 -0.876) 1.755 3.785 ( -0.386 -0.771 5.839) 5.902 3.785 ( 0.386 0.771 5.839) 5.902 3.973 ( -0.000 -0.000 -17.954) 17.954 4.134 ( -1.341 -2.682 4.802) 5.662 4.134 ( 1.341 2.682 4.802) 5.662 4.509 ( -0.000 0.000 5.161) 5.161 4.550 ( -0.700 -1.401 -6.454) 6.642 4.550 ( 0.700 1.401 -6.454) 6.642 4.633 ( -0.000 -0.000 -5.872) 5.872 4.921 ( -0.255 -0.511 4.278) 4.315 4.921 ( 0.255 0.511 4.278) 4.315 5.041 ( -0.537 -1.074 -2.911) 3.149 5.041 ( 0.537 1.074 -2.911) 3.149 5.235 ( -0.350 -0.700 0.027) 0.783 5.235 ( 0.350 0.700 0.027) 0.783 5.376 ( -0.000 -0.000 8.423) 8.423 5.485 ( -0.000 -0.000 -0.268) 0.268 5.850 ( -0.541 -1.082 0.053) 1.211 5.850 ( 0.541 1.082 0.053) 1.211 5.896 ( -0.000 -0.000 0.276) 0.276 6.024 ( -0.000 -0.000 -10.224) 10.224 6.075 ( -0.381 -0.762 1.724) 1.923 6.075 ( 0.381 0.762 1.724) 1.923 6.383 ( -0.516 -1.032 0.313) 1.195 6.383 ( 0.516 1.032 0.313) 1.195 12.854 ( -0.041 -0.082 -0.072) 0.117 12.854 ( 0.041 0.082 -0.072) 0.117 12.919 ( -0.000 -0.000 3.608) 3.608 12.978 ( -0.000 -0.000 -1.814) 1.814 13.065 ( -0.161 -0.323 -0.444) 0.572 13.065 ( 0.161 0.323 -0.444) 0.572 13.121 ( -0.000 -0.000 1.998) 1.998 13.186 ( -0.000 -0.000 -3.854) 3.854 13.245 ( -0.397 -0.794 1.941) 2.134 13.245 ( 0.397 0.794 1.941) 2.134 13.311 ( -0.267 -0.534 -1.808) 1.904 13.311 ( 0.267 0.534 -1.808) 1.904 17.229 ( -0.000 -0.000 0.300) 0.300 17.241 ( -0.000 -0.000 -0.828) 0.828 17.343 ( -0.046 -0.091 0.042) 0.111 17.343 ( 0.046 0.091 0.042) 0.111 17.705 ( -0.390 -0.779 2.991) 3.115 17.705 ( 0.390 0.779 2.991) 3.115 17.772 ( -0.227 -0.454 -3.152) 3.193 17.772 ( 0.227 0.454 -3.152) 3.193 17.882 ( -0.150 -0.300 -0.702) 0.778 17.882 ( 0.150 0.300 -0.702) 0.778 17.912 ( 0.000 -0.000 1.500) 1.500 17.944 ( -0.000 -0.000 -1.593) 1.593 18.101 ( -0.000 -0.000 1.803) 1.803 18.107 ( -0.250 -0.500 1.007) 1.152 18.107 ( 0.250 0.500 1.007) 1.152 18.136 ( -0.000 -0.000 -1.709) 1.709 18.152 ( -0.249 -0.498 -0.586) 0.808 18.152 ( 0.249 0.498 -0.586) 0.808 27.548 ( -0.095 -0.190 0.654) 0.688 27.548 ( 0.095 0.190 0.654) 0.688 27.632 ( -0.000 -0.000 1.172) 1.172 27.656 ( -0.000 -0.000 -1.190) 1.190 27.719 ( -0.246 -0.492 -1.138) 1.264 27.719 ( 0.246 0.492 -1.138) 1.264 28.750 ( -0.000 -0.000 1.385) 1.385 28.766 ( 0.000 0.000 -0.246) 0.246 28.807 ( -0.283 -0.566 1.091) 1.261 28.807 ( 0.283 0.566 1.091) 1.261 29.267 ( -0.517 -1.035 -1.013) 1.538 29.267 ( 0.517 1.035 -1.013) 1.538 30.584 ( -0.000 -0.000 13.242) 13.242 30.682 ( -0.755 -1.510 0.648) 1.808 30.682 ( 0.755 1.510 0.648) 1.808 30.840 ( -0.000 -0.000 -12.089) 12.089 33.564 ( -0.173 -0.346 4.831) 4.847 33.564 ( 0.173 0.346 4.831) 4.847 36.140 ( -0.481 -0.963 1.284) 1.675 36.140 ( 0.481 0.963 1.284) 1.675 36.381 ( -0.000 -0.000 10.055) 10.055 36.450 ( -0.705 -1.411 -3.996) 4.296 36.450 ( 0.705 1.411 -3.996) 4.296 36.610 ( -0.000 -0.000 -12.719) 12.719 =================== 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 3/31104 10.0 24.781 24.781 47.034 0.000 -0.000 -0.000 3/31104 20.0 5.571 5.571 12.184 0.000 -0.000 -0.000 3/31104 30.0 2.770 2.770 6.547 0.000 -0.000 -0.000 3/31104 40.0 1.779 1.779 4.465 0.000 -0.000 -0.000 3/31104 50.0 1.300 1.300 3.400 0.000 -0.000 -0.000 3/31104 60.0 1.029 1.029 2.760 0.000 -0.000 -0.000 3/31104 70.0 0.857 0.857 2.333 0.000 -0.000 -0.000 3/31104 80.0 0.738 0.738 2.028 0.000 -0.000 -0.000 3/31104 90.0 0.651 0.651 1.798 0.000 -0.000 -0.000 3/31104 100.0 0.584 0.584 1.619 0.000 -0.000 -0.000 3/31104 110.0 0.530 0.530 1.474 0.000 -0.000 -0.000 3/31104 120.0 0.487 0.487 1.355 0.000 -0.000 -0.000 3/31104 130.0 0.450 0.450 1.254 0.000 -0.000 -0.000 3/31104 140.0 0.419 0.419 1.168 0.000 -0.000 -0.000 3/31104 150.0 0.392 0.392 1.095 0.000 -0.000 -0.000 3/31104 160.0 0.368 0.368 1.030 0.000 -0.000 -0.000 3/31104 170.0 0.348 0.348 0.973 0.000 -0.000 -0.000 3/31104 180.0 0.329 0.329 0.923 0.000 -0.000 -0.000 3/31104 190.0 0.313 0.313 0.878 0.000 -0.000 -0.000 3/31104 200.0 0.299 0.299 0.838 0.000 -0.000 -0.000 3/31104 210.0 0.285 0.285 0.802 0.000 -0.000 -0.000 3/31104 220.0 0.274 0.274 0.770 0.000 -0.000 -0.000 3/31104 230.0 0.263 0.263 0.740 0.000 -0.000 -0.000 3/31104 240.0 0.253 0.253 0.713 0.000 -0.000 -0.000 3/31104 250.0 0.244 0.244 0.688 0.000 -0.000 -0.000 3/31104 260.0 0.235 0.235 0.666 0.000 -0.000 -0.000 3/31104 270.0 0.228 0.228 0.645 0.000 -0.000 -0.000 3/31104 280.0 0.221 0.221 0.625 0.000 -0.000 -0.000 3/31104 290.0 0.214 0.214 0.608 0.000 -0.000 -0.000 3/31104 300.0 0.208 0.208 0.591 0.000 -0.000 -0.000 3/31104 310.0 0.202 0.202 0.576 0.000 -0.000 -0.000 3/31104 320.0 0.197 0.197 0.561 0.000 -0.000 -0.000 3/31104 330.0 0.192 0.192 0.548 0.000 -0.000 -0.000 3/31104 340.0 0.187 0.187 0.535 0.000 -0.000 -0.000 3/31104 350.0 0.182 0.182 0.523 0.000 -0.000 -0.000 3/31104 360.0 0.178 0.178 0.512 0.000 -0.000 -0.000 3/31104 370.0 0.174 0.174 0.501 0.000 -0.000 -0.000 3/31104 380.0 0.170 0.170 0.491 0.000 -0.000 -0.000 3/31104 390.0 0.167 0.167 0.482 0.000 -0.000 -0.000 3/31104 400.0 0.163 0.163 0.473 0.000 -0.000 -0.000 3/31104 410.0 0.160 0.160 0.464 0.000 -0.000 -0.000 3/31104 420.0 0.157 0.157 0.456 0.000 -0.000 -0.000 3/31104 430.0 0.154 0.154 0.448 0.000 -0.000 -0.000 3/31104 440.0 0.151 0.151 0.440 0.000 -0.000 -0.000 3/31104 450.0 0.148 0.148 0.433 0.000 -0.000 -0.000 3/31104 460.0 0.146 0.146 0.426 0.000 -0.000 -0.000 3/31104 470.0 0.143 0.143 0.419 0.000 -0.000 -0.000 3/31104 480.0 0.141 0.141 0.413 0.000 -0.000 -0.000 3/31104 490.0 0.138 0.138 0.407 0.000 -0.000 -0.000 3/31104 500.0 0.136 0.136 0.401 0.000 -0.000 -0.000 3/31104 510.0 0.134 0.134 0.395 0.000 -0.000 -0.000 3/31104 520.0 0.132 0.132 0.389 0.000 -0.000 -0.000 3/31104 530.0 0.130 0.130 0.384 0.000 -0.000 -0.000 3/31104 540.0 0.128 0.128 0.379 0.000 -0.000 -0.000 3/31104 550.0 0.126 0.126 0.373 0.000 -0.000 -0.000 3/31104 560.0 0.124 0.124 0.369 0.000 -0.000 -0.000 3/31104 570.0 0.122 0.122 0.364 0.000 -0.000 -0.000 3/31104 580.0 0.121 0.121 0.359 0.000 -0.000 -0.000 3/31104 590.0 0.119 0.119 0.354 0.000 -0.000 -0.000 3/31104 600.0 0.117 0.117 0.350 0.000 -0.000 -0.000 3/31104 610.0 0.116 0.116 0.346 0.000 -0.000 -0.000 3/31104 620.0 0.114 0.114 0.342 0.000 -0.000 -0.000 3/31104 630.0 0.113 0.113 0.337 0.000 -0.000 -0.000 3/31104 640.0 0.111 0.111 0.333 0.000 -0.000 -0.000 3/31104 650.0 0.110 0.110 0.330 0.000 -0.000 -0.000 3/31104 660.0 0.108 0.108 0.326 0.000 -0.000 -0.000 3/31104 670.0 0.107 0.107 0.322 0.000 -0.000 -0.000 3/31104 680.0 0.106 0.106 0.318 0.000 -0.000 -0.000 3/31104 690.0 0.105 0.105 0.315 0.000 -0.000 -0.000 3/31104 700.0 0.103 0.103 0.311 0.000 -0.000 -0.000 3/31104 710.0 0.102 0.102 0.308 0.000 -0.000 -0.000 3/31104 720.0 0.101 0.101 0.305 0.000 -0.000 -0.000 3/31104 730.0 0.100 0.100 0.301 0.000 -0.000 -0.000 3/31104 740.0 0.099 0.099 0.298 0.000 -0.000 -0.000 3/31104 750.0 0.097 0.097 0.295 0.000 -0.000 -0.000 3/31104 760.0 0.096 0.096 0.292 0.000 -0.000 -0.000 3/31104 770.0 0.095 0.095 0.289 0.000 -0.000 -0.000 3/31104 780.0 0.094 0.094 0.286 0.000 -0.000 -0.000 3/31104 790.0 0.093 0.093 0.283 0.000 -0.000 -0.000 3/31104 800.0 0.092 0.092 0.281 0.000 -0.000 -0.000 3/31104 810.0 0.091 0.091 0.278 0.000 -0.000 -0.000 3/31104 820.0 0.090 0.090 0.275 0.000 -0.000 -0.000 3/31104 830.0 0.089 0.089 0.272 0.000 -0.000 -0.000 3/31104 840.0 0.089 0.089 0.270 0.000 -0.000 -0.000 3/31104 850.0 0.088 0.088 0.267 0.000 -0.000 -0.000 3/31104 860.0 0.087 0.087 0.265 0.000 -0.000 -0.000 3/31104 870.0 0.086 0.086 0.262 0.000 -0.000 -0.000 3/31104 880.0 0.085 0.085 0.260 0.000 -0.000 -0.000 3/31104 890.0 0.084 0.084 0.258 0.000 -0.000 -0.000 3/31104 900.0 0.083 0.083 0.255 0.000 -0.000 -0.000 3/31104 910.0 0.083 0.083 0.253 0.000 -0.000 -0.000 3/31104 920.0 0.082 0.082 0.251 0.000 -0.000 -0.000 3/31104 930.0 0.081 0.081 0.248 0.000 -0.000 -0.000 3/31104 940.0 0.080 0.080 0.246 0.000 -0.000 -0.000 3/31104 950.0 0.080 0.080 0.244 0.000 -0.000 -0.000 3/31104 960.0 0.079 0.079 0.242 0.000 -0.000 -0.000 3/31104 970.0 0.078 0.078 0.240 0.000 -0.000 -0.000 3/31104 980.0 0.078 0.078 0.238 0.000 -0.000 -0.000 3/31104 990.0 0.077 0.077 0.236 0.000 -0.000 -0.000 3/31104 1000.0 0.076 0.076 0.234 0.000 -0.000 -0.000 3/31104 Thermal conductivity related properties were written into "kappa-m669.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:30:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|