----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 00:56:34]------------------------- 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 9.443343756274896 0.000000000000000 0.000000000000000 b -4.721671878137448 8.178175589603224 0.000000000000000 c 0.000000000000000 0.000000000000000 5.903838160000000 Atomic positions (fractional): *1 La 0.66666666666667 0.33333333333333 0.25000000000000 138.905 2 La 0.33333333333333 0.66666666666667 0.75000000000000 138.905 *3 Cl 0.38635819164369 0.29310306884630 0.75000000000000 35.453 4 Cl 0.90674487720261 0.61364180835631 0.75000000000000 35.453 5 Cl 0.70689693115370 0.09325512279739 0.75000000000000 35.453 6 Cl 0.29310306884630 0.90674487720261 0.25000000000000 35.453 7 Cl 0.09325512279739 0.38635819164369 0.25000000000000 35.453 8 Cl 0.61364180835631 0.70689693115370 0.25000000000000 35.453 *9 O 0.21407472895162 0.19579456804084 0.75000000000000 15.999 *10 O 0.55784656959073 0.53173059806486 0.25000000000000 15.999 *11 O 0.45563639893971 0.25760426200092 0.94943438084843 15.999 12 O 0.45563639893971 0.25760426200092 0.55056561915157 15.999 13 O 0.46826940193514 0.02611597152587 0.25000000000000 15.999 14 O 0.80196786306121 0.54436360106029 0.55056561915157 15.999 15 O 0.80196786306121 0.54436360106029 0.94943438084843 15.999 16 O 0.98171983908922 0.78592527104838 0.75000000000000 15.999 17 O 0.74239573799908 0.19803213693879 0.94943438084843 15.999 18 O 0.74239573799908 0.19803213693879 0.55056561915157 15.999 19 O 0.19579456804084 0.98171983908922 0.25000000000000 15.999 20 O 0.02611597152587 0.55784656959073 0.75000000000000 15.999 21 O 0.97388402847413 0.44215343040927 0.25000000000000 15.999 22 O 0.80420543195916 0.01828016091078 0.75000000000000 15.999 23 O 0.25760426200092 0.80196786306121 0.44943438084843 15.999 24 O 0.25760426200092 0.80196786306121 0.05056561915157 15.999 25 O 0.01828016091078 0.21407472895162 0.25000000000000 15.999 26 O 0.19803213693879 0.45563639893971 0.05056561915157 15.999 27 O 0.19803213693879 0.45563639893971 0.44943438084843 15.999 28 O 0.53173059806486 0.97388402847413 0.75000000000000 15.999 29 O 0.54436360106029 0.74239573799908 0.05056561915157 15.999 30 O 0.54436360106029 0.74239573799908 0.44943438084843 15.999 31 O 0.44215343040927 0.46826940193514 0.75000000000000 15.999 32 O 0.78592527104838 0.80420543195916 0.25000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.443343756274896 0.000000000000000 0.000000000000000 b -4.721671878137448 8.178175589603224 0.000000000000000 c 0.000000000000000 0.000000000000000 5.903838160000000 Atomic positions (fractional): *1 La 0.66666666666667 0.33333333333333 0.25000000000000 138.905 > 1 2 La 0.33333333333333 0.66666666666667 0.75000000000000 138.905 > 2 *3 Cl 0.38635819164369 0.29310306884630 0.75000000000000 35.453 > 3 4 Cl 0.90674487720261 0.61364180835631 0.75000000000000 35.453 > 4 5 Cl 0.70689693115370 0.09325512279739 0.75000000000000 35.453 > 5 6 Cl 0.29310306884630 0.90674487720261 0.25000000000000 35.453 > 6 7 Cl 0.09325512279739 0.38635819164369 0.25000000000000 35.453 > 7 8 Cl 0.61364180835631 0.70689693115370 0.25000000000000 35.453 > 8 *9 O 0.21407472895162 0.19579456804084 0.75000000000000 15.999 > 9 *10 O 0.55784656959073 0.53173059806486 0.25000000000000 15.999 > 10 *11 O 0.45563639893971 0.25760426200092 0.94943438084843 15.999 > 11 12 O 0.45563639893971 0.25760426200092 0.55056561915157 15.999 > 12 13 O 0.46826940193514 0.02611597152587 0.25000000000000 15.999 > 13 14 O 0.80196786306121 0.54436360106029 0.55056561915157 15.999 > 14 15 O 0.80196786306121 0.54436360106029 0.94943438084843 15.999 > 15 16 O 0.98171983908922 0.78592527104838 0.75000000000000 15.999 > 16 17 O 0.74239573799908 0.19803213693879 0.94943438084843 15.999 > 17 18 O 0.74239573799908 0.19803213693879 0.55056561915157 15.999 > 18 19 O 0.19579456804084 0.98171983908922 0.25000000000000 15.999 > 19 20 O 0.02611597152587 0.55784656959073 0.75000000000000 15.999 > 20 21 O 0.97388402847413 0.44215343040927 0.25000000000000 15.999 > 21 22 O 0.80420543195916 0.01828016091078 0.75000000000000 15.999 > 22 23 O 0.25760426200092 0.80196786306121 0.44943438084843 15.999 > 23 24 O 0.25760426200092 0.80196786306121 0.05056561915157 15.999 > 24 25 O 0.01828016091078 0.21407472895162 0.25000000000000 15.999 > 25 26 O 0.19803213693879 0.45563639893971 0.05056561915157 15.999 > 26 27 O 0.19803213693879 0.45563639893971 0.44943438084843 15.999 > 27 28 O 0.53173059806486 0.97388402847413 0.75000000000000 15.999 > 28 29 O 0.54436360106029 0.74239573799908 0.05056561915157 15.999 > 29 30 O 0.54436360106029 0.74239573799908 0.44943438084843 15.999 > 30 31 O 0.44215343040927 0.46826940193514 0.75000000000000 15.999 > 31 32 O 0.78592527104838 0.80420543195916 0.25000000000000 15.999 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.443343756274896 0.000000000000000 0.000000000000000 b -4.721671878137448 8.178175589603224 0.000000000000000 c 0.000000000000000 0.000000000000000 11.807676320000001 Atomic positions (fractional): *1 La 0.66666666666667 0.33333333333333 0.12500000000000 138.905 > 1 2 La 0.66666666666667 0.33333333333333 0.62500000000000 138.905 > 1 3 La 0.33333333333333 0.66666666666667 0.37500000000000 138.905 > 2 4 La 0.33333333333333 0.66666666666667 0.87500000000000 138.905 > 2 *5 Cl 0.38635819164369 0.29310306884630 0.37500000000000 35.453 > 3 6 Cl 0.38635819164369 0.29310306884630 0.87500000000000 35.453 > 3 7 Cl 0.90674487720261 0.61364180835631 0.37500000000000 35.453 > 4 8 Cl 0.90674487720261 0.61364180835631 0.87500000000000 35.453 > 4 9 Cl 0.70689693115370 0.09325512279739 0.37500000000000 35.453 > 5 10 Cl 0.70689693115370 0.09325512279739 0.87500000000000 35.453 > 5 11 Cl 0.29310306884630 0.90674487720261 0.12500000000000 35.453 > 6 12 Cl 0.29310306884630 0.90674487720261 0.62500000000000 35.453 > 6 13 Cl 0.09325512279739 0.38635819164369 0.12500000000000 35.453 > 7 14 Cl 0.09325512279739 0.38635819164369 0.62500000000000 35.453 > 7 15 Cl 0.61364180835631 0.70689693115370 0.12500000000000 35.453 > 8 16 Cl 0.61364180835631 0.70689693115370 0.62500000000000 35.453 > 8 *17 O 0.21407472895162 0.19579456804084 0.37500000000000 15.999 > 9 18 O 0.21407472895162 0.19579456804084 0.87500000000000 15.999 > 9 *19 O 0.55784656959073 0.53173059806486 0.12500000000000 15.999 > 10 20 O 0.55784656959073 0.53173059806486 0.62500000000000 15.999 > 10 *21 O 0.45563639893971 0.25760426200092 0.47471719042421 15.999 > 11 22 O 0.45563639893971 0.25760426200092 0.97471719042421 15.999 > 11 23 O 0.45563639893971 0.25760426200092 0.27528280957579 15.999 > 12 24 O 0.45563639893971 0.25760426200092 0.77528280957579 15.999 > 12 25 O 0.46826940193514 0.02611597152587 0.12500000000000 15.999 > 13 26 O 0.46826940193514 0.02611597152587 0.62500000000000 15.999 > 13 27 O 0.80196786306121 0.54436360106029 0.27528280957579 15.999 > 14 28 O 0.80196786306121 0.54436360106029 0.77528280957579 15.999 > 14 29 O 0.80196786306121 0.54436360106029 0.47471719042421 15.999 > 15 30 O 0.80196786306121 0.54436360106029 0.97471719042421 15.999 > 15 31 O 0.98171983908922 0.78592527104838 0.37500000000000 15.999 > 16 32 O 0.98171983908922 0.78592527104838 0.87500000000000 15.999 > 16 33 O 0.74239573799908 0.19803213693879 0.47471719042421 15.999 > 17 34 O 0.74239573799908 0.19803213693879 0.97471719042421 15.999 > 17 35 O 0.74239573799908 0.19803213693879 0.27528280957579 15.999 > 18 36 O 0.74239573799908 0.19803213693879 0.77528280957579 15.999 > 18 37 O 0.19579456804084 0.98171983908922 0.12500000000000 15.999 > 19 38 O 0.19579456804084 0.98171983908922 0.62500000000000 15.999 > 19 39 O 0.02611597152587 0.55784656959073 0.37500000000000 15.999 > 20 40 O 0.02611597152587 0.55784656959073 0.87500000000000 15.999 > 20 41 O 0.97388402847413 0.44215343040927 0.12500000000000 15.999 > 21 42 O 0.97388402847413 0.44215343040927 0.62500000000000 15.999 > 21 43 O 0.80420543195916 0.01828016091078 0.37500000000000 15.999 > 22 44 O 0.80420543195916 0.01828016091078 0.87500000000000 15.999 > 22 45 O 0.25760426200092 0.80196786306121 0.22471719042421 15.999 > 23 46 O 0.25760426200092 0.80196786306121 0.72471719042421 15.999 > 23 47 O 0.25760426200092 0.80196786306121 0.02528280957579 15.999 > 24 48 O 0.25760426200092 0.80196786306121 0.52528280957579 15.999 > 24 49 O 0.01828016091078 0.21407472895162 0.12500000000000 15.999 > 25 50 O 0.01828016091078 0.21407472895162 0.62500000000000 15.999 > 25 51 O 0.19803213693879 0.45563639893971 0.02528280957579 15.999 > 26 52 O 0.19803213693879 0.45563639893971 0.52528280957579 15.999 > 26 53 O 0.19803213693879 0.45563639893971 0.22471719042421 15.999 > 27 54 O 0.19803213693879 0.45563639893971 0.72471719042421 15.999 > 27 55 O 0.53173059806486 0.97388402847413 0.37500000000000 15.999 > 28 56 O 0.53173059806486 0.97388402847413 0.87500000000000 15.999 > 28 57 O 0.54436360106029 0.74239573799908 0.02528280957579 15.999 > 29 58 O 0.54436360106029 0.74239573799908 0.52528280957579 15.999 > 29 59 O 0.54436360106029 0.74239573799908 0.22471719042421 15.999 > 30 60 O 0.54436360106029 0.74239573799908 0.72471719042421 15.999 > 30 61 O 0.44215343040927 0.46826940193514 0.37500000000000 15.999 > 31 62 O 0.44215343040927 0.46826940193514 0.87500000000000 15.999 > 31 63 O 0.78592527104838 0.80420543195916 0.12500000000000 15.999 > 32 64 O 0.78592527104838 0.80420543195916 0.62500000000000 15.999 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6282251 -0.0000053 0.0000000 0.0000053 2.6282251 0.0000000 0.0000000 0.0000000 2.8318751 -------------------------- Born effective charges -------------------------- 1 La 4.4029248 0.6187833 0.0000000 -0.6187833 4.4029248 0.0000000 0.0000000 0.0000000 5.6402580 2 La 4.4029248 0.6187833 0.0000000 -0.6187833 4.4029248 0.0000000 0.0000000 0.0000000 5.6402580 3 Cl 3.6631819 -1.1821968 0.0000000 -0.2595109 3.2965884 0.0000000 0.0000000 0.0000000 4.0321058 4 Cl 4.0125145 0.0578236 0.0000000 0.9805096 2.9472558 0.0000000 0.0000000 0.0000000 4.0321058 5 Cl 2.7639590 -0.2596557 0.0000000 0.6630302 4.1958113 0.0000000 0.0000000 0.0000000 4.0321058 6 Cl 2.7639590 -0.2596557 0.0000000 0.6630302 4.1958113 0.0000000 0.0000000 0.0000000 4.0321058 7 Cl 4.0125145 0.0578236 0.0000000 0.9805096 2.9472558 0.0000000 0.0000000 0.0000000 4.0321058 8 Cl 3.6631819 -1.1821968 0.0000000 -0.2595109 3.2965884 0.0000000 0.0000000 0.0000000 4.0321058 9 O -1.1550081 -0.1768855 0.0000000 -0.2684003 -0.7689862 0.0000000 0.0000000 0.0000000 -0.6663147 10 O -1.2953146 1.1412559 0.0000000 0.7013423 -2.1628673 0.0000000 0.0000000 0.0000000 -0.7718333 11 O -1.5170812 0.1920035 -1.0234481 0.2026358 -0.7393575 0.1973445 -1.1139330 0.1036531 -2.2370219 12 O -1.5170812 0.1920035 1.0234481 0.2026358 -0.7393575 -0.1973445 1.1139330 -0.1036531 -2.2370219 13 O -1.1481107 -0.6163541 0.0000000 -1.0562676 -2.3100712 0.0000000 0.0000000 0.0000000 -0.7718333 14 O -1.1046722 -0.4407402 -0.6826294 -0.4301079 -1.1517664 -0.7876598 -0.6467327 -0.9128677 -2.2370219 15 O -1.1046722 -0.4407402 0.6826294 -0.4301079 -1.1517664 0.7876598 0.6467327 0.9128677 -2.2370219 16 O -0.6726773 -0.0100735 0.0000000 -0.1015883 -1.2513171 0.0000000 0.0000000 0.0000000 -0.6663147 17 O -0.7629046 0.2327883 0.3408187 0.2434206 -1.4935340 -0.9850043 0.4672003 -1.0165208 -2.2370219 18 O -0.7629046 0.2327883 -0.3408187 0.2434206 -1.4935340 0.9850043 -0.4672003 1.0165208 -2.2370219 19 O -1.0583061 0.3242313 0.0000000 0.2327164 -0.8656882 0.0000000 0.0000000 0.0000000 -0.6663147 20 O -2.7438476 0.1349685 0.0000000 -0.3049450 -0.7143344 0.0000000 0.0000000 0.0000000 -0.7718333 21 O -2.7438476 0.1349685 0.0000000 -0.3049450 -0.7143344 0.0000000 0.0000000 0.0000000 -0.7718333 22 O -1.0583061 0.3242313 0.0000000 0.2327164 -0.8656882 0.0000000 0.0000000 0.0000000 -0.6663147 23 O -0.7629046 0.2327883 -0.3408187 0.2434206 -1.4935340 0.9850043 -0.4672003 1.0165208 -2.2370219 24 O -0.7629046 0.2327883 0.3408187 0.2434206 -1.4935340 -0.9850043 0.4672003 -1.0165208 -2.2370219 25 O -0.6726773 -0.0100735 0.0000000 -0.1015883 -1.2513171 0.0000000 0.0000000 0.0000000 -0.6663147 26 O -1.1046722 -0.4407402 0.6826294 -0.4301079 -1.1517664 0.7876598 0.6467327 0.9128677 -2.2370219 27 O -1.1046722 -0.4407402 -0.6826294 -0.4301079 -1.1517664 -0.7876598 -0.6467327 -0.9128677 -2.2370219 28 O -1.1481107 -0.6163541 0.0000000 -1.0562676 -2.3100712 0.0000000 0.0000000 0.0000000 -0.7718333 29 O -1.5170812 0.1920035 -1.0234481 0.2026358 -0.7393575 0.1973445 -1.1139330 0.1036531 -2.2370219 30 O -1.5170812 0.1920035 1.0234481 0.2026358 -0.7393575 -0.1973445 1.1139330 -0.1036531 -2.2370219 31 O -1.2953146 1.1412559 0.0000000 0.7013423 -2.1628673 0.0000000 0.0000000 0.0000000 -0.7718333 32 O -1.1550081 -0.1768855 0.0000000 -0.2684003 -0.7689862 0.0000000 0.0000000 0.0000000 -0.6663147 ---------------------------------------------------------------------------- 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): 0.004 Solver_block: 100 / 320 - Time: 0.450 Solver_block: 200 / 320 - Time: 0.450 Solver_block: 300 / 320 - Time: 0.450 Solver_block: 320 / 320 - Time: 0.116 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.482 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xy) 0.00000000 (xy) 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 (xy) -0.00000000 (xy) 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 2026-01-09 00:56:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:56:44]------------------------- 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 9.443343756274896 0.000000000000000 0.000000000000000 b -4.721671878137448 8.178175589603224 0.000000000000000 c 0.000000000000000 0.000000000000000 5.903838160000000 Atomic positions (fractional): 1 La 0.66666666666667 0.33333333333333 0.25000000000000 138.905 2 La 0.33333333333333 0.66666666666667 0.75000000000000 138.905 3 Cl 0.38635819164369 0.29310306884630 0.75000000000000 35.453 4 Cl 0.90674487720261 0.61364180835631 0.75000000000000 35.453 5 Cl 0.70689693115370 0.09325512279739 0.75000000000000 35.453 6 Cl 0.29310306884630 0.90674487720261 0.25000000000000 35.453 7 Cl 0.09325512279739 0.38635819164369 0.25000000000000 35.453 8 Cl 0.61364180835631 0.70689693115370 0.25000000000000 35.453 9 O 0.21407472895162 0.19579456804084 0.75000000000000 15.999 10 O 0.55784656959073 0.53173059806486 0.25000000000000 15.999 11 O 0.45563639893971 0.25760426200092 0.94943438084843 15.999 12 O 0.45563639893971 0.25760426200092 0.55056561915157 15.999 13 O 0.46826940193514 0.02611597152587 0.25000000000000 15.999 14 O 0.80196786306121 0.54436360106029 0.55056561915157 15.999 15 O 0.80196786306121 0.54436360106029 0.94943438084843 15.999 16 O 0.98171983908922 0.78592527104838 0.75000000000000 15.999 17 O 0.74239573799908 0.19803213693879 0.94943438084843 15.999 18 O 0.74239573799908 0.19803213693879 0.55056561915157 15.999 19 O 0.19579456804084 0.98171983908922 0.25000000000000 15.999 20 O 0.02611597152587 0.55784656959073 0.75000000000000 15.999 21 O 0.97388402847413 0.44215343040927 0.25000000000000 15.999 22 O 0.80420543195916 0.01828016091078 0.75000000000000 15.999 23 O 0.25760426200092 0.80196786306121 0.44943438084843 15.999 24 O 0.25760426200092 0.80196786306121 0.05056561915157 15.999 25 O 0.01828016091078 0.21407472895162 0.25000000000000 15.999 26 O 0.19803213693879 0.45563639893971 0.05056561915157 15.999 27 O 0.19803213693879 0.45563639893971 0.44943438084843 15.999 28 O 0.53173059806486 0.97388402847413 0.75000000000000 15.999 29 O 0.54436360106029 0.74239573799908 0.05056561915157 15.999 30 O 0.54436360106029 0.74239573799908 0.44943438084843 15.999 31 O 0.44215343040927 0.46826940193514 0.75000000000000 15.999 32 O 0.78592527104838 0.80420543195916 0.25000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.443343756274896 0.000000000000000 0.000000000000000 b -4.721671878137448 8.178175589603224 0.000000000000000 c 0.000000000000000 0.000000000000000 11.807676320000001 Atomic positions (fractional): 1 La 0.66666666666667 0.33333333333333 0.12500000000000 138.905 > 1 2 La 0.66666666666667 0.33333333333333 0.62500000000000 138.905 > 1 3 La 0.33333333333333 0.66666666666667 0.37500000000000 138.905 > 3 4 La 0.33333333333333 0.66666666666667 0.87500000000000 138.905 > 3 5 Cl 0.38635819164369 0.29310306884630 0.37500000000000 35.453 > 5 6 Cl 0.38635819164369 0.29310306884630 0.87500000000000 35.453 > 5 7 Cl 0.90674487720261 0.61364180835631 0.37500000000000 35.453 > 7 8 Cl 0.90674487720261 0.61364180835631 0.87500000000000 35.453 > 7 9 Cl 0.70689693115370 0.09325512279739 0.37500000000000 35.453 > 9 10 Cl 0.70689693115370 0.09325512279739 0.87500000000000 35.453 > 9 11 Cl 0.29310306884630 0.90674487720261 0.12500000000000 35.453 > 11 12 Cl 0.29310306884630 0.90674487720261 0.62500000000000 35.453 > 11 13 Cl 0.09325512279739 0.38635819164369 0.12500000000000 35.453 > 13 14 Cl 0.09325512279739 0.38635819164369 0.62500000000000 35.453 > 13 15 Cl 0.61364180835631 0.70689693115370 0.12500000000000 35.453 > 15 16 Cl 0.61364180835631 0.70689693115370 0.62500000000000 35.453 > 15 17 O 0.21407472895162 0.19579456804084 0.37500000000000 15.999 > 17 18 O 0.21407472895162 0.19579456804084 0.87500000000000 15.999 > 17 19 O 0.55784656959073 0.53173059806486 0.12500000000000 15.999 > 19 20 O 0.55784656959073 0.53173059806486 0.62500000000000 15.999 > 19 21 O 0.45563639893971 0.25760426200092 0.47471719042421 15.999 > 21 22 O 0.45563639893971 0.25760426200092 0.97471719042421 15.999 > 21 23 O 0.45563639893971 0.25760426200092 0.27528280957579 15.999 > 23 24 O 0.45563639893971 0.25760426200092 0.77528280957579 15.999 > 23 25 O 0.46826940193514 0.02611597152587 0.12500000000000 15.999 > 25 26 O 0.46826940193514 0.02611597152587 0.62500000000000 15.999 > 25 27 O 0.80196786306121 0.54436360106029 0.27528280957579 15.999 > 27 28 O 0.80196786306121 0.54436360106029 0.77528280957579 15.999 > 27 29 O 0.80196786306121 0.54436360106029 0.47471719042421 15.999 > 29 30 O 0.80196786306121 0.54436360106029 0.97471719042421 15.999 > 29 31 O 0.98171983908922 0.78592527104838 0.37500000000000 15.999 > 31 32 O 0.98171983908922 0.78592527104838 0.87500000000000 15.999 > 31 33 O 0.74239573799908 0.19803213693879 0.47471719042421 15.999 > 33 34 O 0.74239573799908 0.19803213693879 0.97471719042421 15.999 > 33 35 O 0.74239573799908 0.19803213693879 0.27528280957579 15.999 > 35 36 O 0.74239573799908 0.19803213693879 0.77528280957579 15.999 > 35 37 O 0.19579456804084 0.98171983908922 0.12500000000000 15.999 > 37 38 O 0.19579456804084 0.98171983908922 0.62500000000000 15.999 > 37 39 O 0.02611597152587 0.55784656959073 0.37500000000000 15.999 > 39 40 O 0.02611597152587 0.55784656959073 0.87500000000000 15.999 > 39 41 O 0.97388402847413 0.44215343040927 0.12500000000000 15.999 > 41 42 O 0.97388402847413 0.44215343040927 0.62500000000000 15.999 > 41 43 O 0.80420543195916 0.01828016091078 0.37500000000000 15.999 > 43 44 O 0.80420543195916 0.01828016091078 0.87500000000000 15.999 > 43 45 O 0.25760426200092 0.80196786306121 0.22471719042421 15.999 > 45 46 O 0.25760426200092 0.80196786306121 0.72471719042421 15.999 > 45 47 O 0.25760426200092 0.80196786306121 0.02528280957579 15.999 > 47 48 O 0.25760426200092 0.80196786306121 0.52528280957579 15.999 > 47 49 O 0.01828016091078 0.21407472895162 0.12500000000000 15.999 > 49 50 O 0.01828016091078 0.21407472895162 0.62500000000000 15.999 > 49 51 O 0.19803213693879 0.45563639893971 0.02528280957579 15.999 > 51 52 O 0.19803213693879 0.45563639893971 0.52528280957579 15.999 > 51 53 O 0.19803213693879 0.45563639893971 0.22471719042421 15.999 > 53 54 O 0.19803213693879 0.45563639893971 0.72471719042421 15.999 > 53 55 O 0.53173059806486 0.97388402847413 0.37500000000000 15.999 > 55 56 O 0.53173059806486 0.97388402847413 0.87500000000000 15.999 > 55 57 O 0.54436360106029 0.74239573799908 0.02528280957579 15.999 > 57 58 O 0.54436360106029 0.74239573799908 0.52528280957579 15.999 > 57 59 O 0.54436360106029 0.74239573799908 0.22471719042421 15.999 > 59 60 O 0.54436360106029 0.74239573799908 0.72471719042421 15.999 > 59 61 O 0.44215343040927 0.46826940193514 0.37500000000000 15.999 > 61 62 O 0.44215343040927 0.46826940193514 0.87500000000000 15.999 > 61 63 O 0.78592527104838 0.80420543195916 0.12500000000000 15.999 > 63 64 O 0.78592527104838 0.80420543195916 0.62500000000000 15.999 > 63 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6282251 -0.0000053 0.0000000 0.0000053 2.6282251 0.0000000 0.0000000 0.0000000 2.8318751 -------------------------- Born effective charges -------------------------- 1 La 4.4029248 0.6187833 0.0000000 -0.6187833 4.4029248 0.0000000 0.0000000 0.0000000 5.6402580 2 La 4.4029248 0.6187833 0.0000000 -0.6187833 4.4029248 0.0000000 0.0000000 0.0000000 5.6402580 3 Cl 3.6631819 -1.1821968 0.0000000 -0.2595109 3.2965884 0.0000000 0.0000000 0.0000000 4.0321058 4 Cl 4.0125145 0.0578236 0.0000000 0.9805096 2.9472558 0.0000000 0.0000000 0.0000000 4.0321058 5 Cl 2.7639590 -0.2596557 0.0000000 0.6630302 4.1958113 0.0000000 0.0000000 0.0000000 4.0321058 6 Cl 2.7639590 -0.2596557 0.0000000 0.6630302 4.1958113 0.0000000 0.0000000 0.0000000 4.0321058 7 Cl 4.0125145 0.0578236 0.0000000 0.9805096 2.9472558 0.0000000 0.0000000 0.0000000 4.0321058 8 Cl 3.6631819 -1.1821968 0.0000000 -0.2595109 3.2965884 0.0000000 0.0000000 0.0000000 4.0321058 9 O -1.1550081 -0.1768855 0.0000000 -0.2684003 -0.7689862 0.0000000 0.0000000 0.0000000 -0.6663147 10 O -1.2953146 1.1412559 0.0000000 0.7013423 -2.1628673 0.0000000 0.0000000 0.0000000 -0.7718333 11 O -1.5170812 0.1920035 -1.0234481 0.2026358 -0.7393575 0.1973445 -1.1139330 0.1036531 -2.2370219 12 O -1.5170812 0.1920035 1.0234481 0.2026358 -0.7393575 -0.1973445 1.1139330 -0.1036531 -2.2370219 13 O -1.1481107 -0.6163541 0.0000000 -1.0562676 -2.3100712 0.0000000 0.0000000 0.0000000 -0.7718333 14 O -1.1046722 -0.4407402 -0.6826294 -0.4301079 -1.1517664 -0.7876598 -0.6467327 -0.9128677 -2.2370219 15 O -1.1046722 -0.4407402 0.6826294 -0.4301079 -1.1517664 0.7876598 0.6467327 0.9128677 -2.2370219 16 O -0.6726773 -0.0100735 0.0000000 -0.1015883 -1.2513171 0.0000000 0.0000000 0.0000000 -0.6663147 17 O -0.7629046 0.2327883 0.3408187 0.2434206 -1.4935340 -0.9850043 0.4672003 -1.0165208 -2.2370219 18 O -0.7629046 0.2327883 -0.3408187 0.2434206 -1.4935340 0.9850043 -0.4672003 1.0165208 -2.2370219 19 O -1.0583061 0.3242313 0.0000000 0.2327164 -0.8656882 0.0000000 0.0000000 0.0000000 -0.6663147 20 O -2.7438476 0.1349685 0.0000000 -0.3049450 -0.7143344 0.0000000 0.0000000 0.0000000 -0.7718333 21 O -2.7438476 0.1349685 0.0000000 -0.3049450 -0.7143344 0.0000000 0.0000000 0.0000000 -0.7718333 22 O -1.0583061 0.3242313 0.0000000 0.2327164 -0.8656882 0.0000000 0.0000000 0.0000000 -0.6663147 23 O -0.7629046 0.2327883 -0.3408187 0.2434206 -1.4935340 0.9850043 -0.4672003 1.0165208 -2.2370219 24 O -0.7629046 0.2327883 0.3408187 0.2434206 -1.4935340 -0.9850043 0.4672003 -1.0165208 -2.2370219 25 O -0.6726773 -0.0100735 0.0000000 -0.1015883 -1.2513171 0.0000000 0.0000000 0.0000000 -0.6663147 26 O -1.1046722 -0.4407402 0.6826294 -0.4301079 -1.1517664 0.7876598 0.6467327 0.9128677 -2.2370219 27 O -1.1046722 -0.4407402 -0.6826294 -0.4301079 -1.1517664 -0.7876598 -0.6467327 -0.9128677 -2.2370219 28 O -1.1481107 -0.6163541 0.0000000 -1.0562676 -2.3100712 0.0000000 0.0000000 0.0000000 -0.7718333 29 O -1.5170812 0.1920035 -1.0234481 0.2026358 -0.7393575 0.1973445 -1.1139330 0.1036531 -2.2370219 30 O -1.5170812 0.1920035 1.0234481 0.2026358 -0.7393575 -0.1973445 1.1139330 -0.1036531 -2.2370219 31 O -1.2953146 1.1412559 0.0000000 0.7013423 -2.1628673 0.0000000 0.0000000 0.0000000 -0.7718333 32 O -1.1550081 -0.1768855 0.0000000 -0.2684003 -0.7689862 0.0000000 0.0000000 0.0000000 -0.6663147 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, 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[ 19, 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[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000024 (zxx) -0.00000024 (zxx) -0.00000024 (zxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (xy) 0.00000001 (xy) 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 2026-01-09 00:56:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:56:53]------------------------- 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 9.443343756274896 0.000000000000000 0.000000000000000 b -4.721671878137448 8.178175589603224 0.000000000000000 c 0.000000000000000 0.000000000000000 5.903838160000000 Atomic positions (fractional): 1 La 0.66666666666667 0.33333333333333 0.25000000000000 138.905 2 La 0.33333333333333 0.66666666666667 0.75000000000000 138.905 3 Cl 0.38635819164369 0.29310306884630 0.75000000000000 35.453 4 Cl 0.90674487720261 0.61364180835631 0.75000000000000 35.453 5 Cl 0.70689693115370 0.09325512279739 0.75000000000000 35.453 6 Cl 0.29310306884630 0.90674487720261 0.25000000000000 35.453 7 Cl 0.09325512279739 0.38635819164369 0.25000000000000 35.453 8 Cl 0.61364180835631 0.70689693115370 0.25000000000000 35.453 9 O 0.21407472895162 0.19579456804084 0.75000000000000 15.999 10 O 0.55784656959073 0.53173059806486 0.25000000000000 15.999 11 O 0.45563639893971 0.25760426200092 0.94943438084843 15.999 12 O 0.45563639893971 0.25760426200092 0.55056561915157 15.999 13 O 0.46826940193514 0.02611597152587 0.25000000000000 15.999 14 O 0.80196786306121 0.54436360106029 0.55056561915157 15.999 15 O 0.80196786306121 0.54436360106029 0.94943438084843 15.999 16 O 0.98171983908922 0.78592527104838 0.75000000000000 15.999 17 O 0.74239573799908 0.19803213693879 0.94943438084843 15.999 18 O 0.74239573799908 0.19803213693879 0.55056561915157 15.999 19 O 0.19579456804084 0.98171983908922 0.25000000000000 15.999 20 O 0.02611597152587 0.55784656959073 0.75000000000000 15.999 21 O 0.97388402847413 0.44215343040927 0.25000000000000 15.999 22 O 0.80420543195916 0.01828016091078 0.75000000000000 15.999 23 O 0.25760426200092 0.80196786306121 0.44943438084843 15.999 24 O 0.25760426200092 0.80196786306121 0.05056561915157 15.999 25 O 0.01828016091078 0.21407472895162 0.25000000000000 15.999 26 O 0.19803213693879 0.45563639893971 0.05056561915157 15.999 27 O 0.19803213693879 0.45563639893971 0.44943438084843 15.999 28 O 0.53173059806486 0.97388402847413 0.75000000000000 15.999 29 O 0.54436360106029 0.74239573799908 0.05056561915157 15.999 30 O 0.54436360106029 0.74239573799908 0.44943438084843 15.999 31 O 0.44215343040927 0.46826940193514 0.75000000000000 15.999 32 O 0.78592527104838 0.80420543195916 0.25000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.443343756274896 0.000000000000000 0.000000000000000 b -4.721671878137448 8.178175589603224 0.000000000000000 c 0.000000000000000 0.000000000000000 11.807676320000001 Atomic positions (fractional): 1 La 0.66666666666667 0.33333333333333 0.12500000000000 138.905 > 1 2 La 0.66666666666667 0.33333333333333 0.62500000000000 138.905 > 1 3 La 0.33333333333333 0.66666666666667 0.37500000000000 138.905 > 3 4 La 0.33333333333333 0.66666666666667 0.87500000000000 138.905 > 3 5 Cl 0.38635819164369 0.29310306884630 0.37500000000000 35.453 > 5 6 Cl 0.38635819164369 0.29310306884630 0.87500000000000 35.453 > 5 7 Cl 0.90674487720261 0.61364180835631 0.37500000000000 35.453 > 7 8 Cl 0.90674487720261 0.61364180835631 0.87500000000000 35.453 > 7 9 Cl 0.70689693115370 0.09325512279739 0.37500000000000 35.453 > 9 10 Cl 0.70689693115370 0.09325512279739 0.87500000000000 35.453 > 9 11 Cl 0.29310306884630 0.90674487720261 0.12500000000000 35.453 > 11 12 Cl 0.29310306884630 0.90674487720261 0.62500000000000 35.453 > 11 13 Cl 0.09325512279739 0.38635819164369 0.12500000000000 35.453 > 13 14 Cl 0.09325512279739 0.38635819164369 0.62500000000000 35.453 > 13 15 Cl 0.61364180835631 0.70689693115370 0.12500000000000 35.453 > 15 16 Cl 0.61364180835631 0.70689693115370 0.62500000000000 35.453 > 15 17 O 0.21407472895162 0.19579456804084 0.37500000000000 15.999 > 17 18 O 0.21407472895162 0.19579456804084 0.87500000000000 15.999 > 17 19 O 0.55784656959073 0.53173059806486 0.12500000000000 15.999 > 19 20 O 0.55784656959073 0.53173059806486 0.62500000000000 15.999 > 19 21 O 0.45563639893971 0.25760426200092 0.47471719042421 15.999 > 21 22 O 0.45563639893971 0.25760426200092 0.97471719042421 15.999 > 21 23 O 0.45563639893971 0.25760426200092 0.27528280957579 15.999 > 23 24 O 0.45563639893971 0.25760426200092 0.77528280957579 15.999 > 23 25 O 0.46826940193514 0.02611597152587 0.12500000000000 15.999 > 25 26 O 0.46826940193514 0.02611597152587 0.62500000000000 15.999 > 25 27 O 0.80196786306121 0.54436360106029 0.27528280957579 15.999 > 27 28 O 0.80196786306121 0.54436360106029 0.77528280957579 15.999 > 27 29 O 0.80196786306121 0.54436360106029 0.47471719042421 15.999 > 29 30 O 0.80196786306121 0.54436360106029 0.97471719042421 15.999 > 29 31 O 0.98171983908922 0.78592527104838 0.37500000000000 15.999 > 31 32 O 0.98171983908922 0.78592527104838 0.87500000000000 15.999 > 31 33 O 0.74239573799908 0.19803213693879 0.47471719042421 15.999 > 33 34 O 0.74239573799908 0.19803213693879 0.97471719042421 15.999 > 33 35 O 0.74239573799908 0.19803213693879 0.27528280957579 15.999 > 35 36 O 0.74239573799908 0.19803213693879 0.77528280957579 15.999 > 35 37 O 0.19579456804084 0.98171983908922 0.12500000000000 15.999 > 37 38 O 0.19579456804084 0.98171983908922 0.62500000000000 15.999 > 37 39 O 0.02611597152587 0.55784656959073 0.37500000000000 15.999 > 39 40 O 0.02611597152587 0.55784656959073 0.87500000000000 15.999 > 39 41 O 0.97388402847413 0.44215343040927 0.12500000000000 15.999 > 41 42 O 0.97388402847413 0.44215343040927 0.62500000000000 15.999 > 41 43 O 0.80420543195916 0.01828016091078 0.37500000000000 15.999 > 43 44 O 0.80420543195916 0.01828016091078 0.87500000000000 15.999 > 43 45 O 0.25760426200092 0.80196786306121 0.22471719042421 15.999 > 45 46 O 0.25760426200092 0.80196786306121 0.72471719042421 15.999 > 45 47 O 0.25760426200092 0.80196786306121 0.02528280957579 15.999 > 47 48 O 0.25760426200092 0.80196786306121 0.52528280957579 15.999 > 47 49 O 0.01828016091078 0.21407472895162 0.12500000000000 15.999 > 49 50 O 0.01828016091078 0.21407472895162 0.62500000000000 15.999 > 49 51 O 0.19803213693879 0.45563639893971 0.02528280957579 15.999 > 51 52 O 0.19803213693879 0.45563639893971 0.52528280957579 15.999 > 51 53 O 0.19803213693879 0.45563639893971 0.22471719042421 15.999 > 53 54 O 0.19803213693879 0.45563639893971 0.72471719042421 15.999 > 53 55 O 0.53173059806486 0.97388402847413 0.37500000000000 15.999 > 55 56 O 0.53173059806486 0.97388402847413 0.87500000000000 15.999 > 55 57 O 0.54436360106029 0.74239573799908 0.02528280957579 15.999 > 57 58 O 0.54436360106029 0.74239573799908 0.52528280957579 15.999 > 57 59 O 0.54436360106029 0.74239573799908 0.22471719042421 15.999 > 59 60 O 0.54436360106029 0.74239573799908 0.72471719042421 15.999 > 59 61 O 0.44215343040927 0.46826940193514 0.37500000000000 15.999 > 61 62 O 0.44215343040927 0.46826940193514 0.87500000000000 15.999 > 61 63 O 0.78592527104838 0.80420543195916 0.12500000000000 15.999 > 63 64 O 0.78592527104838 0.80420543195916 0.62500000000000 15.999 > 63 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.6282251 -0.0000053 0.0000000 0.0000053 2.6282251 0.0000000 0.0000000 0.0000000 2.8318751 -------------------------- Born effective charges -------------------------- 1 La 4.4029248 0.6187833 0.0000000 -0.6187833 4.4029248 0.0000000 0.0000000 0.0000000 5.6402580 2 La 4.4029248 0.6187833 0.0000000 -0.6187833 4.4029248 0.0000000 0.0000000 0.0000000 5.6402580 3 Cl 3.6631819 -1.1821968 0.0000000 -0.2595109 3.2965884 0.0000000 0.0000000 0.0000000 4.0321058 4 Cl 4.0125145 0.0578236 0.0000000 0.9805096 2.9472558 0.0000000 0.0000000 0.0000000 4.0321058 5 Cl 2.7639590 -0.2596557 0.0000000 0.6630302 4.1958113 0.0000000 0.0000000 0.0000000 4.0321058 6 Cl 2.7639590 -0.2596557 0.0000000 0.6630302 4.1958113 0.0000000 0.0000000 0.0000000 4.0321058 7 Cl 4.0125145 0.0578236 0.0000000 0.9805096 2.9472558 0.0000000 0.0000000 0.0000000 4.0321058 8 Cl 3.6631819 -1.1821968 0.0000000 -0.2595109 3.2965884 0.0000000 0.0000000 0.0000000 4.0321058 9 O -1.1550081 -0.1768855 0.0000000 -0.2684003 -0.7689862 0.0000000 0.0000000 0.0000000 -0.6663147 10 O -1.2953146 1.1412559 0.0000000 0.7013423 -2.1628673 0.0000000 0.0000000 0.0000000 -0.7718333 11 O -1.5170812 0.1920035 -1.0234481 0.2026358 -0.7393575 0.1973445 -1.1139330 0.1036531 -2.2370219 12 O -1.5170812 0.1920035 1.0234481 0.2026358 -0.7393575 -0.1973445 1.1139330 -0.1036531 -2.2370219 13 O -1.1481107 -0.6163541 0.0000000 -1.0562676 -2.3100712 0.0000000 0.0000000 0.0000000 -0.7718333 14 O -1.1046722 -0.4407402 -0.6826294 -0.4301079 -1.1517664 -0.7876598 -0.6467327 -0.9128677 -2.2370219 15 O -1.1046722 -0.4407402 0.6826294 -0.4301079 -1.1517664 0.7876598 0.6467327 0.9128677 -2.2370219 16 O -0.6726773 -0.0100735 0.0000000 -0.1015883 -1.2513171 0.0000000 0.0000000 0.0000000 -0.6663147 17 O -0.7629046 0.2327883 0.3408187 0.2434206 -1.4935340 -0.9850043 0.4672003 -1.0165208 -2.2370219 18 O -0.7629046 0.2327883 -0.3408187 0.2434206 -1.4935340 0.9850043 -0.4672003 1.0165208 -2.2370219 19 O -1.0583061 0.3242313 0.0000000 0.2327164 -0.8656882 0.0000000 0.0000000 0.0000000 -0.6663147 20 O -2.7438476 0.1349685 0.0000000 -0.3049450 -0.7143344 0.0000000 0.0000000 0.0000000 -0.7718333 21 O -2.7438476 0.1349685 0.0000000 -0.3049450 -0.7143344 0.0000000 0.0000000 0.0000000 -0.7718333 22 O -1.0583061 0.3242313 0.0000000 0.2327164 -0.8656882 0.0000000 0.0000000 0.0000000 -0.6663147 23 O -0.7629046 0.2327883 -0.3408187 0.2434206 -1.4935340 0.9850043 -0.4672003 1.0165208 -2.2370219 24 O -0.7629046 0.2327883 0.3408187 0.2434206 -1.4935340 -0.9850043 0.4672003 -1.0165208 -2.2370219 25 O -0.6726773 -0.0100735 0.0000000 -0.1015883 -1.2513171 0.0000000 0.0000000 0.0000000 -0.6663147 26 O -1.1046722 -0.4407402 0.6826294 -0.4301079 -1.1517664 0.7876598 0.6467327 0.9128677 -2.2370219 27 O -1.1046722 -0.4407402 -0.6826294 -0.4301079 -1.1517664 -0.7876598 -0.6467327 -0.9128677 -2.2370219 28 O -1.1481107 -0.6163541 0.0000000 -1.0562676 -2.3100712 0.0000000 0.0000000 0.0000000 -0.7718333 29 O -1.5170812 0.1920035 -1.0234481 0.2026358 -0.7393575 0.1973445 -1.1139330 0.1036531 -2.2370219 30 O -1.5170812 0.1920035 1.0234481 0.2026358 -0.7393575 -0.1973445 1.1139330 -0.1036531 -2.2370219 31 O -1.2953146 1.1412559 0.0000000 0.7013423 -2.1628673 0.0000000 0.0000000 0.0000000 -0.7718333 32 O -1.1550081 -0.1768855 0.0000000 -0.2684003 -0.7689862 0.0000000 0.0000000 0.0000000 -0.6663147 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000024 (zxx) -0.00000024 (zxx) -0.00000024 (zxx) Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) --------------------------- 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 8 ] 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: 0.54, Number of G-points: 283, Lambda: 0.09 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: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 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 1.567 ( 0.000 0.000 0.000) 0.000 1.567 ( 0.000 0.000 0.000) 0.000 1.843 ( 0.000 0.000 0.000) 0.000 1.843 ( 0.000 0.000 0.000) 0.000 2.034 ( 0.000 0.000 0.000) 0.000 2.068 ( 0.000 0.000 0.000) 0.000 2.085 ( 0.000 0.000 0.000) 0.000 2.085 ( 0.000 0.000 0.000) 0.000 2.913 ( 0.000 0.000 0.000) 0.000 2.913 ( 0.000 0.000 0.000) 0.000 3.042 ( 0.000 0.000 0.000) 0.000 3.042 ( 0.000 0.000 0.000) 0.000 3.086 ( 0.000 0.000 0.000) 0.000 3.309 ( 0.000 0.000 0.000) 0.000 3.309 ( 0.000 0.000 0.000) 0.000 3.361 ( 0.000 0.000 0.000) 0.000 3.493 ( 0.000 0.000 0.000) 0.000 3.493 ( 0.000 0.000 0.000) 0.000 3.663 ( 0.000 0.000 0.000) 0.000 3.679 ( 0.000 0.000 0.000) 0.000 3.761 ( 0.000 0.000 0.000) 0.000 3.761 ( 0.000 0.000 0.000) 0.000 3.854 ( 0.000 0.000 0.000) 0.000 4.066 ( 0.000 0.000 0.000) 0.000 4.066 ( 0.000 0.000 0.000) 0.000 4.127 ( 0.000 0.000 0.000) 0.000 4.340 ( 0.000 0.000 0.000) 0.000 4.340 ( 0.000 0.000 0.000) 0.000 4.344 ( 0.000 0.000 0.000) 0.000 4.504 ( 0.000 0.000 0.000) 0.000 4.641 ( 0.000 0.000 0.000) 0.000 4.773 ( 0.000 0.000 0.000) 0.000 4.773 ( 0.000 0.000 0.000) 0.000 4.776 ( 0.000 0.000 0.000) 0.000 4.776 ( 0.000 0.000 0.000) 0.000 5.124 ( 0.000 0.000 0.000) 0.000 5.245 ( 0.000 0.000 0.000) 0.000 5.437 ( 0.000 0.000 0.000) 0.000 5.437 ( 0.000 0.000 0.000) 0.000 12.653 ( 0.000 0.000 0.000) 0.000 12.653 ( 0.000 0.000 0.000) 0.000 12.661 ( 0.000 0.000 0.000) 0.000 12.917 ( 0.000 0.000 0.000) 0.000 12.917 ( 0.000 0.000 0.000) 0.000 12.977 ( 0.000 0.000 0.000) 0.000 13.004 ( 0.000 0.000 0.000) 0.000 13.009 ( 0.000 0.000 0.000) 0.000 13.009 ( 0.000 0.000 0.000) 0.000 13.042 ( 0.000 0.000 0.000) 0.000 13.042 ( 0.000 0.000 0.000) 0.000 13.086 ( 0.000 0.000 0.000) 0.000 17.337 ( 0.000 0.000 0.000) 0.000 17.337 ( 0.000 0.000 0.000) 0.000 17.372 ( 0.000 0.000 0.000) 0.000 17.372 ( 0.000 0.000 0.000) 0.000 17.578 ( 0.000 0.000 0.000) 0.000 17.618 ( 0.000 0.000 0.000) 0.000 17.728 ( 0.000 0.000 0.000) 0.000 17.728 ( 0.000 0.000 0.000) 0.000 17.755 ( 0.000 0.000 0.000) 0.000 17.755 ( 0.000 0.000 0.000) 0.000 17.791 ( 0.000 0.000 0.000) 0.000 17.876 ( 0.000 0.000 0.000) 0.000 17.902 ( 0.000 0.000 0.000) 0.000 17.960 ( 0.000 0.000 0.000) 0.000 17.991 ( 0.000 0.000 0.000) 0.000 17.991 ( 0.000 0.000 0.000) 0.000 18.052 ( 0.000 0.000 0.000) 0.000 18.052 ( 0.000 0.000 0.000) 0.000 27.302 ( 0.000 0.000 0.000) 0.000 27.317 ( 0.000 0.000 0.000) 0.000 27.317 ( 0.000 0.000 0.000) 0.000 27.349 ( 0.000 0.000 0.000) 0.000 27.349 ( 0.000 0.000 0.000) 0.000 27.806 ( 0.000 0.000 0.000) 0.000 28.582 ( 0.000 0.000 0.000) 0.000 28.582 ( 0.000 0.000 0.000) 0.000 28.815 ( 0.000 0.000 0.000) 0.000 28.847 ( 0.000 0.000 0.000) 0.000 28.847 ( 0.000 0.000 0.000) 0.000 29.355 ( 0.000 0.000 0.000) 0.000 29.597 ( 0.000 0.000 0.000) 0.000 29.597 ( 0.000 0.000 0.000) 0.000 29.953 ( 0.000 0.000 0.000) 0.000 30.002 ( 0.000 0.000 0.000) 0.000 30.002 ( 0.000 0.000 0.000) 0.000 32.239 ( 0.000 0.000 0.000) 0.000 35.795 ( 0.000 0.000 0.000) 0.000 35.795 ( 0.000 0.000 0.000) 0.000 36.026 ( 0.000 0.000 0.000) 0.000 36.026 ( 0.000 0.000 0.000) 0.000 36.149 ( 0.000 0.000 0.000) 0.000 37.108 ( 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: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.194 ( 10.351 2.901 0.000) 10.750 0.551 ( 21.200 13.441 0.000) 25.102 0.614 ( 25.430 14.682 0.000) 29.364 1.554 ( -1.075 -0.215 0.000) 1.097 1.612 ( 4.363 1.932 0.000) 4.772 1.872 ( 1.908 1.734 0.000) 2.578 1.881 ( -8.899 -5.347 0.000) 10.382 1.977 ( 8.734 4.271 0.000) 9.723 2.034 ( 0.708 0.723 0.000) 1.012 2.095 ( 0.165 1.121 0.000) 1.133 2.224 ( 5.354 2.085 0.000) 5.746 2.835 ( -8.396 -1.784 0.000) 8.583 2.848 ( -2.764 -4.376 0.000) 5.176 2.992 ( -2.854 -1.510 0.000) 3.228 3.120 ( 3.278 1.621 0.000) 3.657 3.160 ( 1.026 0.645 0.000) 1.212 3.195 ( -7.950 -4.128 0.000) 8.957 3.236 ( -5.013 -3.776 0.000) 6.277 3.331 ( -7.574 -2.330 0.000) 7.924 3.425 ( 0.948 -5.732 0.000) 5.810 3.468 ( -2.799 3.591 0.000) 4.553 3.644 ( 0.761 -0.256 0.000) 0.803 3.736 ( 3.999 2.226 0.000) 4.577 3.744 ( -0.425 -0.099 0.000) 0.436 3.858 ( 3.649 2.074 0.000) 4.197 3.966 ( 7.413 4.271 0.000) 8.555 4.089 ( -2.840 -1.577 0.000) 3.248 4.090 ( 1.339 0.651 0.000) 1.488 4.198 ( -5.240 -3.503 0.000) 6.303 4.315 ( -1.583 3.428 0.000) 3.776 4.388 ( 5.000 -4.177 0.000) 6.516 4.430 ( 2.490 4.619 0.000) 5.248 4.488 ( -1.442 -0.817 0.000) 1.657 4.611 ( -1.533 -0.963 0.000) 1.811 4.726 ( -3.372 -1.747 0.000) 3.797 4.751 ( -1.691 -0.896 0.000) 1.914 4.828 ( 3.456 1.963 0.000) 3.975 5.131 ( 0.638 0.384 0.000) 0.745 5.231 ( -1.121 -0.609 0.000) 1.275 5.397 ( -3.488 -1.593 0.000) 3.834 5.510 ( 5.449 2.644 0.000) 6.056 6.168 ( -0.556 -0.304 0.000) 0.634 12.644 ( -0.713 -0.430 0.000) 0.833 12.654 ( -0.015 0.029 0.000) 0.032 12.666 ( 0.510 0.275 0.000) 0.579 12.898 ( -1.203 -0.700 0.000) 1.391 12.926 ( 0.364 0.215 0.000) 0.423 12.992 ( 0.813 0.474 0.000) 0.941 13.002 ( -0.505 -0.286 0.000) 0.580 13.008 ( 0.102 0.052 0.000) 0.115 13.015 ( 0.594 0.345 0.000) 0.687 13.037 ( -0.263 -0.405 0.000) 0.482 13.047 ( 0.357 0.504 0.000) 0.618 13.089 ( 0.188 0.061 0.000) 0.198 17.315 ( -1.791 -0.309 0.000) 1.817 17.335 ( 0.298 -0.880 0.000) 0.929 17.372 ( -0.203 0.239 0.000) 0.313 17.501 ( -3.070 -1.888 0.000) 3.604 17.605 ( 1.970 1.304 0.000) 2.363 17.669 ( 2.563 1.457 0.000) 2.948 17.723 ( -0.358 -0.148 0.000) 0.387 17.729 ( 0.191 0.013 0.000) 0.191 17.757 ( 0.054 0.245 0.000) 0.251 17.764 ( 0.710 0.213 0.000) 0.741 17.790 ( -0.089 -0.030 0.000) 0.094 17.873 ( -0.288 -0.166 0.000) 0.332 17.901 ( -0.358 -0.176 0.000) 0.399 17.938 ( -1.399 -1.285 0.000) 1.900 17.972 ( -1.827 1.438 0.000) 2.326 17.981 ( 0.399 -2.090 0.000) 2.128 18.079 ( 1.312 1.336 0.000) 1.873 18.115 ( 1.111 0.285 0.000) 1.146 27.253 ( -1.566 -1.014 0.000) 1.866 27.322 ( 0.574 -0.254 0.000) 0.628 27.335 ( -1.482 0.457 0.000) 1.551 27.390 ( 3.497 1.381 0.000) 3.760 27.462 ( 0.946 0.571 0.000) 1.105 27.782 ( -1.986 -1.145 0.000) 2.292 28.554 ( -1.962 -1.132 0.000) 2.265 28.583 ( 0.078 0.044 0.000) 0.089 28.840 ( 2.159 1.249 0.000) 2.494 28.848 ( 0.027 0.017 0.000) 0.032 28.872 ( 1.672 0.964 0.000) 1.929 29.391 ( 2.999 1.731 0.000) 3.463 29.527 ( -5.574 -3.241 0.000) 6.447 29.917 ( -2.925 -1.689 0.000) 3.377 29.994 ( 1.082 -3.171 0.000) 3.350 30.039 ( 1.073 4.574 0.000) 4.698 31.723 ( 2.383 1.023 0.000) 2.593 32.241 ( 0.164 0.305 0.000) 0.347 35.774 ( -1.071 -1.836 0.000) 2.126 35.793 ( -0.730 0.905 0.000) 1.163 36.037 ( 0.821 0.431 0.000) 0.927 36.171 ( 1.810 0.975 0.000) 2.056 36.793 ( -0.761 -0.437 0.000) 0.877 37.099 ( -0.764 -0.441 0.000) 0.882 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.413 ( 11.239 0.629 0.000) 11.256 0.981 ( 12.254 10.892 0.000) 16.395 1.172 ( 21.139 12.097 0.000) 24.356 1.535 ( -0.935 0.193 0.000) 0.954 1.667 ( -8.123 -5.825 0.000) 9.995 1.738 ( 6.199 1.730 0.000) 6.436 1.913 ( -3.251 3.273 0.000) 4.613 1.979 ( 0.639 -4.042 0.000) 4.092 2.105 ( -1.055 2.458 0.000) 2.674 2.237 ( 9.106 5.644 0.000) 10.713 2.298 ( 3.208 -2.657 0.000) 4.165 2.646 ( -9.452 0.417 0.000) 9.461 2.765 ( -0.337 -5.673 0.000) 5.683 2.961 ( -1.172 1.520 0.000) 1.919 2.970 ( -10.252 -4.280 0.000) 11.109 3.097 ( -4.243 -5.637 0.000) 7.055 3.163 ( 0.736 0.366 0.000) 0.822 3.203 ( 2.310 0.826 0.000) 2.453 3.217 ( -3.872 1.571 0.000) 4.179 3.330 ( -3.060 -6.116 0.000) 6.839 3.500 ( 0.215 4.396 0.000) 4.402 3.657 ( 1.164 -1.848 0.000) 2.184 3.769 ( 2.642 1.491 0.000) 3.034 3.812 ( 2.043 0.188 0.000) 2.052 3.911 ( 0.613 0.741 0.000) 0.961 3.987 ( -3.738 -2.448 0.000) 4.468 4.077 ( -3.019 -1.756 0.000) 3.492 4.121 ( -0.077 1.133 0.000) 1.136 4.142 ( 4.980 3.488 0.000) 6.080 4.349 ( 1.063 2.603 0.000) 2.811 4.404 ( -0.165 -1.122 0.000) 1.134 4.441 ( -2.136 -1.380 0.000) 2.543 4.528 ( 6.024 -0.454 0.000) 6.041 4.584 ( -0.651 -0.735 0.000) 0.981 4.667 ( -2.583 1.218 0.000) 2.855 4.711 ( -1.485 -0.539 0.000) 1.580 4.899 ( 2.283 1.270 0.000) 2.613 5.142 ( -0.082 -0.274 0.000) 0.286 5.206 ( -0.799 0.136 0.000) 0.810 5.295 ( -4.693 -2.697 0.000) 5.413 5.633 ( 4.601 2.079 0.000) 5.049 6.156 ( -0.462 -0.196 0.000) 0.502 12.626 ( -0.653 -0.401 0.000) 0.766 12.653 ( -0.091 0.002 0.000) 0.091 12.681 ( 0.640 0.338 0.000) 0.723 12.873 ( -0.822 -0.487 0.000) 0.956 12.936 ( 0.441 0.277 0.000) 0.521 12.989 ( -0.558 -0.317 0.000) 0.642 13.004 ( 0.221 0.214 0.000) 0.308 13.009 ( 0.056 0.027 0.000) 0.062 13.027 ( -0.286 -0.521 0.000) 0.594 13.030 ( 0.583 0.336 0.000) 0.673 13.064 ( 0.590 0.833 0.000) 1.021 13.092 ( 0.118 -0.162 0.000) 0.200 17.283 ( -1.239 -0.193 0.000) 1.254 17.330 ( 0.216 -0.887 0.000) 0.913 17.368 ( -0.588 0.412 0.000) 0.718 17.439 ( -1.701 -1.397 0.000) 2.201 17.660 ( 2.076 1.757 0.000) 2.719 17.714 ( 1.178 0.484 0.000) 1.273 17.715 ( -0.278 -0.084 0.000) 0.290 17.736 ( 0.589 -0.030 0.000) 0.589 17.759 ( -0.496 0.846 0.000) 0.980 17.770 ( 0.236 -0.855 0.000) 0.887 17.797 ( 0.684 0.552 0.000) 0.879 17.863 ( -0.513 -0.301 0.000) 0.595 17.882 ( -1.079 -0.445 0.000) 1.167 17.900 ( -1.040 -1.305 0.000) 1.669 17.959 ( -0.827 0.055 0.000) 0.829 17.981 ( 0.845 0.179 0.000) 0.864 18.104 ( 0.113 0.670 0.000) 0.679 18.136 ( 1.017 0.090 0.000) 1.021 27.235 ( 0.158 -0.038 0.000) 0.162 27.299 ( -1.583 -1.131 0.000) 1.945 27.336 ( 0.019 0.929 0.000) 0.929 27.437 ( 0.971 0.161 0.000) 0.985 27.519 ( 3.811 2.008 0.000) 4.307 27.717 ( -3.381 -1.920 0.000) 3.888 28.509 ( -1.507 -0.869 0.000) 1.740 28.585 ( 0.078 0.043 0.000) 0.089 28.848 ( 0.027 0.020 0.000) 0.033 28.908 ( 1.144 0.657 0.000) 1.319 28.916 ( 4.114 2.419 0.000) 4.773 29.364 ( -7.269 -4.423 0.000) 8.509 29.487 ( 4.749 2.742 0.000) 5.483 29.824 ( -4.601 -2.656 0.000) 5.312 29.982 ( 0.935 -2.472 0.000) 2.643 30.109 ( 1.136 4.245 0.000) 4.394 31.769 ( 1.731 -0.077 0.000) 1.733 32.256 ( 0.645 1.042 0.000) 1.226 35.735 ( -1.022 -1.574 0.000) 1.877 35.789 ( -0.663 0.830 0.000) 1.063 36.056 ( 0.660 0.341 0.000) 0.743 36.220 ( 2.107 1.012 0.000) 2.337 36.771 ( -0.958 -0.541 0.000) 1.100 37.078 ( -0.827 -0.476 0.000) 0.954 ======================= Grid point 3 (4/40) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 0.000 0.000 0.000) 0.000 1.159 ( 0.000 0.000 0.000) 0.000 1.490 ( 0.000 0.000 0.000) 0.000 1.534 ( 0.000 0.000 0.000) 0.000 1.541 ( 0.000 0.000 0.000) 0.000 1.797 ( 0.000 0.000 0.000) 0.000 1.829 ( -0.000 0.000 0.000) 0.000 1.992 ( 0.000 0.000 0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.301 ( 0.000 0.000 0.000) 0.000 2.358 ( 0.000 0.000 0.000) 0.000 2.563 ( 0.000 0.000 0.000) 0.000 2.733 ( 0.000 0.000 0.000) 0.000 2.842 ( 0.000 0.000 0.000) 0.000 2.963 ( 0.000 0.000 0.000) 0.000 3.018 ( 0.000 0.000 0.000) 0.000 3.171 ( 0.000 0.000 0.000) 0.000 3.212 ( 0.000 -0.000 0.000) 0.000 3.229 ( 0.000 0.000 0.000) 0.000 3.245 ( 0.000 0.000 0.000) 0.000 3.534 ( 0.000 0.000 0.000) 0.000 3.652 ( 0.000 0.000 0.000) 0.000 3.821 ( 0.000 0.000 0.000) 0.000 3.831 ( 0.000 0.000 0.000) 0.000 3.892 ( 0.000 0.000 0.000) 0.000 3.938 ( 0.000 0.000 0.000) 0.000 4.041 ( 0.000 0.000 0.000) 0.000 4.134 ( 0.000 0.000 0.000) 0.000 4.207 ( 0.000 0.000 0.000) 0.000 4.374 ( 0.000 -0.000 0.000) 0.000 4.391 ( 0.000 0.000 0.000) 0.000 4.410 ( 0.000 0.000 0.000) 0.000 4.572 ( 0.000 0.000 0.000) 0.000 4.593 ( -0.000 0.000 0.000) 0.000 4.651 ( 0.000 0.000 0.000) 0.000 4.696 ( 0.000 -0.000 0.000) 0.000 4.927 ( 0.000 0.000 0.000) 0.000 5.132 ( 0.000 0.000 0.000) 0.000 5.205 ( 0.000 -0.000 0.000) 0.000 5.227 ( 0.000 0.000 0.000) 0.000 5.688 ( 0.000 -0.000 0.000) 0.000 6.150 ( 0.000 0.000 0.000) 0.000 12.617 ( 0.000 0.000 0.000) 0.000 12.652 ( 0.000 0.000 0.000) 0.000 12.689 ( 0.000 0.000 0.000) 0.000 12.863 ( 0.000 0.000 0.000) 0.000 12.942 ( 0.000 0.000 0.000) 0.000 12.981 ( 0.000 0.000 0.000) 0.000 13.007 ( 0.000 0.000 0.000) 0.000 13.010 ( 0.000 0.000 0.000) 0.000 13.021 ( 0.000 0.000 0.000) 0.000 13.038 ( 0.000 0.000 0.000) 0.000 13.076 ( 0.000 -0.000 0.000) 0.000 13.090 ( 0.000 0.000 0.000) 0.000 17.271 ( 0.000 0.000 0.000) 0.000 17.327 ( 0.000 0.000 0.000) 0.000 17.363 ( 0.000 0.000 0.000) 0.000 17.417 ( 0.000 0.000 0.000) 0.000 17.695 ( 0.000 0.000 0.000) 0.000 17.712 ( 0.000 0.000 0.000) 0.000 17.722 ( 0.000 0.000 0.000) 0.000 17.744 ( 0.000 0.000 0.000) 0.000 17.757 ( 0.000 0.000 0.000) 0.000 17.767 ( 0.000 0.000 0.000) 0.000 17.810 ( 0.000 0.000 0.000) 0.000 17.854 ( 0.000 0.000 0.000) 0.000 17.868 ( 0.000 0.000 0.000) 0.000 17.883 ( 0.000 0.000 0.000) 0.000 17.951 ( 0.000 0.000 0.000) 0.000 17.994 ( 0.000 -0.000 0.000) 0.000 18.105 ( 0.000 0.000 0.000) 0.000 18.147 ( 0.000 0.000 0.000) 0.000 27.247 ( 0.000 -0.000 0.000) 0.000 27.268 ( 0.000 0.000 0.000) 0.000 27.341 ( 0.000 0.000 0.000) 0.000 27.445 ( 0.000 0.000 0.000) 0.000 27.595 ( 0.000 0.000 0.000) 0.000 27.648 ( -0.000 -0.000 0.000) 0.000 28.491 ( 0.000 -0.000 0.000) 0.000 28.586 ( 0.000 0.000 0.000) 0.000 28.849 ( 0.000 -0.000 0.000) 0.000 28.921 ( 0.000 0.000 0.000) 0.000 28.989 ( 0.000 0.000 0.000) 0.000 29.249 ( 0.000 0.000 0.000) 0.000 29.567 ( 0.000 0.000 0.000) 0.000 29.746 ( 0.000 0.000 0.000) 0.000 29.977 ( 0.000 -0.000 0.000) 0.000 30.144 ( 0.000 0.000 0.000) 0.000 31.782 ( 0.000 0.000 0.000) 0.000 32.270 ( 0.000 0.000 0.000) 0.000 35.716 ( 0.000 0.000 0.000) 0.000 35.788 ( 0.000 0.000 0.000) 0.000 36.064 ( 0.000 -0.000 0.000) 0.000 36.247 ( 0.000 0.000 0.000) 0.000 36.758 ( 0.000 0.000 0.000) 0.000 37.067 ( 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: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.273 ( -2.909 5.844 0.000) 6.528 0.916 ( 13.145 18.053 0.000) 22.332 1.035 ( 13.326 23.148 0.000) 26.710 1.600 ( 4.332 1.431 0.000) 4.562 1.638 ( -1.781 4.248 0.000) 4.606 1.744 ( -4.838 -6.873 0.000) 8.405 1.901 ( 1.952 -0.834 0.000) 2.123 2.015 ( -2.298 -0.121 0.000) 2.302 2.057 ( -1.055 -5.407 0.000) 5.509 2.167 ( 6.443 10.310 0.000) 12.158 2.307 ( 0.527 5.910 0.000) 5.934 2.664 ( -1.688 -9.937 0.000) 10.079 2.778 ( -5.575 -3.737 0.000) 6.712 3.019 ( -6.086 -12.588 0.000) 13.982 3.025 ( 2.733 1.663 0.000) 3.199 3.134 ( -0.264 0.590 0.000) 0.646 3.135 ( -3.662 -2.572 0.000) 4.476 3.181 ( 0.444 1.395 0.000) 1.464 3.274 ( 1.046 -7.692 0.000) 7.763 3.342 ( -6.891 1.121 0.000) 6.982 3.488 ( 4.291 -1.680 0.000) 4.608 3.639 ( -2.508 0.197 0.000) 2.516 3.757 ( 1.382 1.975 0.000) 2.411 3.804 ( 1.511 3.849 0.000) 4.134 3.904 ( 1.068 1.628 0.000) 1.947 4.026 ( -2.596 -3.622 0.000) 4.456 4.094 ( -0.838 0.042 0.000) 0.839 4.099 ( 4.622 6.673 0.000) 8.117 4.128 ( -0.917 -4.531 0.000) 4.623 4.333 ( 3.395 0.705 0.000) 3.468 4.384 ( -1.675 1.942 0.000) 2.565 4.453 ( -1.466 -2.449 0.000) 2.855 4.530 ( 0.110 4.495 0.000) 4.496 4.595 ( -0.537 -0.293 0.000) 0.612 4.662 ( 0.505 -2.737 0.000) 2.783 4.708 ( -1.333 -2.849 0.000) 3.145 4.890 ( 1.824 3.237 0.000) 3.716 5.137 ( 0.170 0.559 0.000) 0.584 5.203 ( -0.914 -2.110 0.000) 2.300 5.426 ( 0.561 -1.050 0.000) 1.191 5.531 ( 0.427 3.284 0.000) 3.311 6.153 ( -0.507 -0.987 0.000) 1.110 12.626 ( -0.597 -1.006 0.000) 1.170 12.662 ( 0.300 0.366 0.000) 0.473 12.673 ( 0.229 0.523 0.000) 0.571 12.878 ( -0.626 -1.065 0.000) 1.235 12.935 ( 0.382 0.627 0.000) 0.734 12.988 ( -0.494 -0.862 0.000) 0.993 12.997 ( -0.063 -0.158 0.000) 0.170 13.017 ( 0.199 0.354 0.000) 0.406 13.023 ( 0.347 0.596 0.000) 0.689 13.036 ( -0.234 0.417 0.000) 0.479 13.056 ( 0.730 0.206 0.000) 0.759 13.092 ( -0.003 0.287 0.000) 0.287 17.288 ( -0.333 -1.463 0.000) 1.501 17.339 ( -0.903 0.710 0.000) 1.148 17.367 ( 0.573 -0.749 0.000) 0.943 17.451 ( -1.741 -2.381 0.000) 2.950 17.643 ( 1.681 2.090 0.000) 2.682 17.706 ( 0.847 1.694 0.000) 1.894 17.720 ( 0.047 -0.208 0.000) 0.214 17.729 ( -0.198 0.246 0.000) 0.315 17.757 ( 0.253 -0.412 0.000) 0.483 17.779 ( -0.023 1.140 0.000) 1.140 17.789 ( 0.366 0.000 0.000) 0.366 17.866 ( -0.297 -0.510 0.000) 0.590 17.889 ( -0.359 -1.050 0.000) 1.110 17.915 ( -2.038 -0.641 0.000) 2.137 17.933 ( 0.141 -2.070 0.000) 2.075 18.005 ( 0.576 1.502 0.000) 1.609 18.103 ( 1.532 0.470 0.000) 1.602 18.123 ( -0.681 0.644 0.000) 0.938 27.235 ( -0.411 -0.490 0.000) 0.639 27.301 ( -0.798 -1.158 0.000) 1.406 27.341 ( 0.695 -0.238 0.000) 0.734 27.456 ( 1.659 4.002 0.000) 4.332 27.475 ( 0.680 1.053 0.000) 1.253 27.738 ( -1.797 -3.142 0.000) 3.619 28.513 ( -1.308 -2.267 0.000) 2.618 28.597 ( 0.678 1.176 0.000) 1.358 28.823 ( -1.070 -1.857 0.000) 2.143 28.892 ( 2.238 3.832 0.000) 4.438 28.920 ( 1.604 2.781 0.000) 3.210 29.452 ( -2.894 -4.680 0.000) 5.503 29.457 ( 2.615 4.528 0.000) 5.229 29.810 ( -5.326 -7.908 0.000) 9.534 29.852 ( -2.592 -4.490 0.000) 5.184 30.226 ( 5.743 7.696 0.000) 9.603 31.785 ( 1.476 4.459 0.000) 4.697 32.223 ( -0.380 -1.894 0.000) 1.932 35.759 ( -2.072 0.259 0.000) 2.088 35.788 ( 1.796 -1.320 0.000) 2.229 35.984 ( -2.036 -3.144 0.000) 3.746 36.272 ( 3.598 6.460 0.000) 7.394 36.766 ( -1.233 -2.156 0.000) 2.484 37.083 ( -0.540 -0.936 0.000) 1.081 ======================= Grid point 9 (6/40) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.302 ( 9.683 -9.857 0.000) 13.817 1.267 ( 4.818 14.315 0.000) 15.104 1.459 ( 10.027 14.417 0.000) 17.561 1.579 ( -6.857 -2.330 0.000) 7.242 1.616 ( -4.477 6.823 0.000) 8.160 1.744 ( 6.497 0.242 0.000) 6.502 1.860 ( -2.867 -6.209 0.000) 6.839 1.959 ( -1.559 -1.672 0.000) 2.286 1.971 ( 2.618 -11.851 0.000) 12.137 2.347 ( 3.641 4.203 0.000) 5.561 2.365 ( 0.384 6.174 0.000) 6.186 2.563 ( -3.216 -5.559 0.000) 6.422 2.686 ( 0.951 -2.822 0.000) 2.978 2.812 ( -2.928 -8.709 0.000) 9.189 3.055 ( -3.736 5.382 0.000) 6.552 3.059 ( -3.016 1.435 0.000) 3.340 3.142 ( 1.988 -1.884 0.000) 2.739 3.201 ( 1.553 -1.056 0.000) 1.878 3.207 ( -0.400 -5.653 0.000) 5.667 3.294 ( -2.687 5.376 0.000) 6.010 3.549 ( 2.121 -0.074 0.000) 2.122 3.577 ( -0.087 -4.493 0.000) 4.494 3.824 ( 2.522 3.658 0.000) 4.443 3.847 ( -0.432 3.423 0.000) 3.450 3.916 ( -0.825 -0.464 0.000) 0.946 3.944 ( -2.449 -2.157 0.000) 3.264 4.057 ( -1.867 -0.646 0.000) 1.976 4.111 ( 1.488 -2.021 0.000) 2.510 4.224 ( 1.828 4.454 0.000) 4.815 4.381 ( -0.133 -0.413 0.000) 0.434 4.395 ( 0.888 1.760 0.000) 1.972 4.396 ( -0.927 -2.942 0.000) 3.085 4.511 ( 0.793 -2.025 0.000) 2.174 4.585 ( -0.797 0.785 0.000) 1.118 4.668 ( 0.473 -3.127 0.000) 3.162 4.718 ( 0.717 4.175 0.000) 4.236 4.938 ( 0.386 1.957 0.000) 1.995 5.137 ( -0.501 0.204 0.000) 0.540 5.177 ( 0.456 -2.125 0.000) 2.174 5.358 ( -7.608 6.123 0.000) 9.766 5.607 ( 5.828 -3.955 0.000) 7.043 6.138 ( 0.175 -1.209 0.000) 1.221 12.610 ( -0.056 -0.806 0.000) 0.808 12.666 ( -0.492 0.882 0.000) 1.011 12.685 ( 0.511 0.011 0.000) 0.511 12.861 ( -0.211 -0.527 0.000) 0.568 12.948 ( 0.067 0.824 0.000) 0.827 12.973 ( -0.026 -0.852 0.000) 0.853 12.990 ( 0.224 -1.112 0.000) 1.135 13.020 ( -0.336 0.708 0.000) 0.784 13.034 ( 0.390 0.044 0.000) 0.392 13.037 ( -0.455 1.002 0.000) 1.101 13.068 ( 0.536 -0.462 0.000) 0.708 13.095 ( -0.082 0.464 0.000) 0.471 17.273 ( -0.267 -0.490 0.000) 0.558 17.335 ( -0.296 0.962 0.000) 1.006 17.366 ( -0.321 -0.380 0.000) 0.497 17.410 ( -0.271 -1.395 0.000) 1.421 17.691 ( 1.238 1.164 0.000) 1.700 17.717 ( -0.317 0.260 0.000) 0.410 17.723 ( -0.029 0.229 0.000) 0.231 17.733 ( 0.580 -0.188 0.000) 0.609 17.753 ( -0.099 -0.744 0.000) 0.750 17.783 ( -0.507 1.220 0.000) 1.321 17.804 ( 0.700 0.117 0.000) 0.710 17.854 ( -0.283 -0.536 0.000) 0.606 17.877 ( -0.354 -0.043 0.000) 0.357 17.879 ( -0.763 -0.614 0.000) 0.979 17.920 ( 0.660 -1.957 0.000) 2.066 18.032 ( -0.442 2.895 0.000) 2.929 18.108 ( -0.744 -0.336 0.000) 0.816 18.128 ( 1.286 -0.814 0.000) 1.522 27.237 ( 0.661 0.242 0.000) 0.704 27.272 ( -0.856 -1.314 0.000) 1.568 27.346 ( -0.048 0.073 0.000) 0.087 27.478 ( -1.558 3.221 0.000) 3.578 27.551 ( 4.382 1.300 0.000) 4.571 27.662 ( -2.604 -3.424 0.000) 4.301 28.478 ( -0.179 -1.579 0.000) 1.589 28.621 ( -0.821 3.094 0.000) 3.201 28.789 ( 1.166 -4.293 0.000) 4.448 28.963 ( -0.333 2.920 0.000) 2.938 28.983 ( 2.530 3.655 0.000) 4.445 29.331 ( -6.947 1.506 0.000) 7.108 29.560 ( 2.956 4.219 0.000) 5.152 29.707 ( 6.519 -15.237 0.000) 16.573 29.750 ( -2.826 -4.424 0.000) 5.250 30.348 ( -2.542 10.042 0.000) 10.359 31.844 ( -1.733 7.285 0.000) 7.489 32.199 ( 2.593 -6.473 0.000) 6.973 35.738 ( -1.271 1.780 0.000) 2.188 35.795 ( -0.423 -0.109 0.000) 0.437 35.938 ( 3.067 -7.271 0.000) 7.891 36.381 ( -1.879 10.368 0.000) 10.537 36.718 ( 0.575 -4.762 0.000) 4.796 37.067 ( -0.285 -0.487 0.000) 0.564 ======================= Grid point 10 (7/40) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.354 ( 7.400 -13.664 0.000) 15.539 1.226 ( -16.366 4.651 0.000) 17.014 1.469 ( -18.714 -2.296 0.000) 18.855 1.592 ( -2.877 7.058 0.000) 7.622 1.607 ( 5.433 4.196 0.000) 6.865 1.775 ( -2.696 -6.230 0.000) 6.789 1.825 ( 4.720 1.830 0.000) 5.062 1.952 ( 7.471 -7.630 0.000) 10.679 1.982 ( 4.328 -0.326 0.000) 4.340 2.343 ( -5.729 -0.918 0.000) 5.802 2.434 ( -6.837 -0.011 0.000) 6.837 2.480 ( 6.913 2.413 0.000) 7.322 2.717 ( 4.610 -2.976 0.000) 5.487 2.802 ( 8.159 -1.374 0.000) 8.274 3.036 ( -3.877 5.733 0.000) 6.921 3.090 ( 2.199 3.293 0.000) 3.960 3.149 ( 0.670 -1.902 0.000) 2.016 3.165 ( 1.461 -1.342 0.000) 1.984 3.205 ( 0.457 -1.986 0.000) 2.038 3.331 ( 0.502 3.841 0.000) 3.873 3.489 ( -2.201 -1.943 0.000) 2.936 3.621 ( 3.989 -2.460 0.000) 4.687 3.832 ( -4.677 -1.032 0.000) 4.789 3.861 ( -2.007 1.801 0.000) 2.697 3.907 ( 1.164 1.484 0.000) 1.886 3.946 ( 3.023 0.673 0.000) 3.097 4.046 ( 1.286 1.352 0.000) 1.866 4.106 ( 0.311 -2.047 0.000) 2.071 4.216 ( -5.070 0.798 0.000) 5.132 4.366 ( -1.359 0.105 0.000) 1.363 4.399 ( -0.737 0.248 0.000) 0.778 4.401 ( 3.031 -0.757 0.000) 3.124 4.543 ( 4.549 -3.292 0.000) 5.615 4.589 ( -0.032 1.117 0.000) 1.117 4.664 ( 2.249 -2.002 0.000) 3.011 4.699 ( -6.387 2.685 0.000) 6.929 4.939 ( -1.862 0.634 0.000) 1.967 5.144 ( 0.191 0.887 0.000) 0.907 5.168 ( 1.335 -1.664 0.000) 2.134 5.355 ( -1.642 9.249 0.000) 9.394 5.614 ( 0.962 -6.841 0.000) 6.908 6.137 ( 0.907 -0.737 0.000) 1.169 12.610 ( 0.736 -0.359 0.000) 0.819 12.665 ( -0.553 0.858 0.000) 1.020 12.685 ( -0.239 -0.423 0.000) 0.486 12.861 ( 0.570 -0.083 0.000) 0.576 12.947 ( -0.761 0.358 0.000) 0.841 12.973 ( 0.748 -0.403 0.000) 0.850 12.990 ( 0.828 -0.732 0.000) 1.105 13.020 ( -0.443 0.644 0.000) 0.782 13.034 ( -0.233 -0.316 0.000) 0.393 13.040 ( -0.420 0.974 0.000) 1.061 13.063 ( -0.232 -0.685 0.000) 0.724 13.097 ( -0.191 0.197 0.000) 0.274 17.270 ( 0.291 0.083 0.000) 0.303 17.348 ( 0.214 1.383 0.000) 1.399 17.352 ( -0.313 -0.639 0.000) 0.712 17.415 ( 1.614 -0.509 0.000) 1.693 17.684 ( -1.917 -0.240 0.000) 1.932 17.716 ( -0.124 0.352 0.000) 0.373 17.726 ( -0.144 -0.020 0.000) 0.145 17.738 ( 0.103 -0.951 0.000) 0.957 17.747 ( 0.285 0.267 0.000) 0.391 17.787 ( -0.417 1.051 0.000) 1.131 17.802 ( -0.603 -0.692 0.000) 0.918 17.854 ( 0.607 -0.026 0.000) 0.608 17.870 ( 0.419 0.188 0.000) 0.459 17.892 ( 1.141 0.784 0.000) 1.385 17.916 ( 1.118 -1.981 0.000) 2.275 18.032 ( -2.263 1.889 0.000) 2.947 18.104 ( 0.152 0.213 0.000) 0.262 18.132 ( 0.502 -1.276 0.000) 1.372 27.238 ( -0.481 -0.509 0.000) 0.700 27.272 ( 1.616 0.103 0.000) 1.619 27.342 ( -0.463 0.239 0.000) 0.521 27.478 ( -1.844 2.758 0.000) 3.318 27.555 ( -3.238 -3.131 0.000) 4.504 27.661 ( 4.328 0.612 0.000) 4.371 28.478 ( 1.457 -0.634 0.000) 1.589 28.621 ( -2.268 2.258 0.000) 3.200 28.789 ( 3.133 -3.155 0.000) 4.447 28.963 ( -2.360 1.748 0.000) 2.937 28.982 ( -4.452 -0.328 0.000) 4.464 29.334 ( 2.318 6.746 0.000) 7.133 29.560 ( -5.132 -0.451 0.000) 5.152 29.710 ( 10.351 -13.564 0.000) 17.063 29.750 ( 5.245 0.235 0.000) 5.250 30.340 ( -8.239 7.604 0.000) 11.211 31.857 ( -4.736 5.114 0.000) 6.970 32.191 ( 3.881 -5.549 0.000) 6.772 35.754 ( -0.090 3.357 0.000) 3.359 35.776 ( -0.635 -1.223 0.000) 1.378 35.941 ( 4.807 -6.084 0.000) 7.754 36.383 ( -7.950 6.774 0.000) 10.445 36.718 ( 3.831 -2.882 0.000) 4.794 37.067 ( 0.563 0.003 0.000) 0.563 ======================= Grid point 15 (8/40) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.093 ( -0.000 -0.000 0.000) 0.000 1.508 ( -3.763 -7.525 0.000) 8.414 1.508 ( 3.763 7.525 0.000) 8.414 1.699 ( -3.365 -6.731 0.000) 7.525 1.699 ( 3.365 6.731 0.000) 7.525 1.709 ( -0.000 -0.000 0.000) 0.000 1.807 ( -0.000 -0.000 0.000) 0.000 1.843 ( -3.382 -6.765 0.000) 7.563 1.843 ( 3.382 6.765 0.000) 7.563 2.388 ( -0.000 -0.000 0.000) 0.000 2.404 ( -0.000 -0.000 0.000) 0.000 2.590 ( -2.829 -5.659 0.000) 6.327 2.590 ( 2.829 5.659 0.000) 6.327 2.715 ( -0.000 -0.000 0.000) 0.000 3.112 ( -1.379 -2.758 0.000) 3.084 3.112 ( 1.379 2.758 0.000) 3.084 3.114 ( -0.000 -0.000 0.000) 0.000 3.153 ( -1.559 -3.118 0.000) 3.486 3.153 ( 1.559 3.118 0.000) 3.486 3.379 ( -0.000 -0.000 0.000) 0.000 3.524 ( -0.963 -1.926 0.000) 2.153 3.524 ( 0.963 1.926 0.000) 2.153 3.894 ( -1.032 -2.063 0.000) 2.307 3.894 ( 1.032 2.063 0.000) 2.307 3.897 ( -0.000 0.000 0.000) 0.000 3.907 ( -0.000 -0.000 0.000) 0.000 4.065 ( -0.902 -1.804 0.000) 2.017 4.065 ( 0.902 1.804 0.000) 2.017 4.318 ( -2.108 -4.215 0.000) 4.713 4.318 ( 2.108 4.215 0.000) 4.713 4.371 ( -0.000 -0.000 0.000) 0.000 4.451 ( -1.536 -3.072 0.000) 3.435 4.451 ( 1.536 3.072 0.000) 3.435 4.612 ( -0.865 -1.730 0.000) 1.934 4.612 ( 0.865 1.730 0.000) 1.934 4.778 ( -0.000 -0.000 0.000) 0.000 4.960 ( -0.000 -0.000 0.000) 0.000 5.146 ( -0.213 -0.427 0.000) 0.477 5.146 ( 0.213 0.427 0.000) 0.477 5.493 ( -3.026 -6.052 0.000) 6.766 5.493 ( 3.026 6.052 0.000) 6.766 6.123 ( -0.000 -0.000 0.000) 0.000 12.601 ( -0.000 -0.000 0.000) 0.000 12.680 ( -0.207 -0.415 0.000) 0.464 12.680 ( 0.207 0.415 0.000) 0.464 12.855 ( -0.000 -0.000 0.000) 0.000 12.963 ( -0.000 -0.000 0.000) 0.000 12.967 ( -0.484 -0.967 0.000) 1.081 12.967 ( 0.484 0.967 0.000) 1.081 13.032 ( -0.150 -0.301 0.000) 0.336 13.032 ( 0.150 0.301 0.000) 0.336 13.055 ( -0.297 -0.593 0.000) 0.663 13.055 ( 0.297 0.593 0.000) 0.663 13.100 ( -0.000 -0.000 0.000) 0.000 17.269 ( -0.000 -0.000 0.000) 0.000 17.344 ( -0.000 -0.000 0.000) 0.000 17.378 ( -0.723 -1.446 0.000) 1.617 17.378 ( 0.723 1.446 0.000) 1.617 17.714 ( -0.494 -0.989 0.000) 1.105 17.714 ( 0.494 0.989 0.000) 1.105 17.725 ( -0.235 -0.470 0.000) 0.525 17.725 ( 0.235 0.470 0.000) 0.525 17.745 ( -0.000 -0.000 0.000) 0.000 17.802 ( -0.193 -0.386 0.000) 0.431 17.802 ( 0.193 0.386 0.000) 0.431 17.846 ( -0.000 -0.000 0.000) 0.000 17.877 ( -0.258 -0.516 0.000) 0.576 17.877 ( 0.258 0.516 0.000) 0.576 17.895 ( -0.000 -0.000 0.000) 0.000 18.086 ( -0.952 -1.903 0.000) 2.128 18.086 ( 0.952 1.903 0.000) 2.128 18.114 ( 0.000 -0.000 0.000) 0.000 27.248 ( -0.412 -0.824 0.000) 0.921 27.248 ( 0.412 0.824 0.000) 0.921 27.347 ( -0.000 -0.000 0.000) 0.000 27.525 ( -0.000 -0.000 0.000) 0.000 27.589 ( -1.354 -2.707 0.000) 3.027 27.589 ( 1.354 2.707 0.000) 3.027 28.460 ( -0.000 -0.000 0.000) 0.000 28.698 ( -1.934 -3.868 0.000) 4.325 28.698 ( 1.934 3.868 0.000) 4.325 28.995 ( -0.000 -0.000 0.000) 0.000 29.029 ( -0.000 -0.000 0.000) 0.000 29.442 ( -4.319 -8.639 0.000) 9.658 29.442 ( 4.319 8.639 0.000) 9.658 29.653 ( -2.168 -4.336 0.000) 4.848 29.653 ( 2.168 4.336 0.000) 4.848 30.456 ( -0.000 -0.000 0.000) 0.000 32.026 ( -4.200 -8.400 0.000) 9.392 32.026 ( 4.200 8.400 0.000) 9.392 35.775 ( -0.000 -0.000 0.000) 0.000 35.818 ( -1.911 -3.822 0.000) 4.273 35.818 ( 1.911 3.822 0.000) 4.273 36.580 ( -3.841 -7.682 0.000) 8.588 36.580 ( 3.841 7.682 0.000) 8.588 37.062 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 43 (9/40) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( 0.000 -0.000 23.498) 23.498 0.489 ( 0.000 0.000 23.498) 23.498 0.944 ( 0.000 0.000 43.984) 43.984 1.508 ( 0.000 -0.000 -3.716) 3.716 1.508 ( 0.000 0.000 -3.716) 3.716 1.853 ( 0.000 0.000 0.925) 0.925 1.853 ( 0.000 0.000 0.925) 0.925 1.997 ( 0.000 0.000 -5.083) 5.083 2.180 ( -0.000 0.000 12.531) 12.531 2.204 ( 0.000 0.000 9.052) 9.052 2.204 ( 0.000 0.000 9.052) 9.052 2.856 ( -0.000 0.000 -4.175) 4.175 2.856 ( 0.000 0.000 -4.175) 4.175 2.987 ( 0.000 0.000 -5.018) 5.018 2.987 ( -0.000 0.000 -5.018) 5.018 2.998 ( 0.000 0.000 -8.164) 8.164 3.348 ( 0.000 0.000 2.817) 2.817 3.348 ( 0.000 0.000 2.817) 2.817 3.437 ( 0.000 -0.000 6.511) 6.511 3.458 ( -0.000 0.000 -2.655) 2.655 3.458 ( 0.000 0.000 -2.655) 2.655 3.545 ( 0.000 0.000 -4.981) 4.981 3.776 ( 0.000 -0.000 2.060) 2.060 3.776 ( -0.000 0.000 2.060) 2.060 3.872 ( -0.000 -0.000 7.338) 7.338 4.095 ( -0.000 0.000 -1.731) 1.731 4.136 ( 0.000 -0.000 4.432) 4.432 4.136 ( 0.000 -0.000 4.432) 4.432 4.161 ( -0.000 -0.000 -0.218) 0.218 4.215 ( 0.000 -0.000 -11.054) 11.054 4.215 ( 0.000 -0.000 -11.054) 11.054 4.444 ( -0.000 0.000 3.977) 3.977 4.619 ( 0.000 0.000 1.586) 1.586 4.745 ( 0.000 -0.000 -2.956) 2.956 4.745 ( -0.000 0.000 -2.956) 2.956 4.770 ( 0.000 0.000 0.224) 0.224 4.770 ( -0.000 0.000 0.224) 0.224 5.144 ( 0.000 -0.000 1.499) 1.499 5.217 ( 0.000 -0.000 -2.424) 2.424 5.429 ( 0.000 0.000 -0.744) 0.744 5.429 ( -0.000 0.000 -0.744) 0.744 6.554 ( 0.000 0.000 -6.438) 6.438 12.665 ( 0.000 -0.000 1.123) 1.123 12.665 ( -0.000 0.000 1.123) 1.123 12.732 ( 0.000 0.000 0.760) 0.760 12.905 ( -0.000 0.000 -1.068) 1.068 12.905 ( 0.000 0.000 -1.068) 1.068 12.980 ( 0.000 0.000 -2.067) 2.067 12.984 ( 0.000 -0.000 0.649) 0.649 13.011 ( 0.000 0.000 0.114) 0.114 13.011 ( 0.000 0.000 0.114) 0.114 13.038 ( -0.000 0.000 -0.357) 0.357 13.038 ( 0.000 0.000 -0.357) 0.357 13.092 ( 0.000 -0.000 0.344) 0.344 17.334 ( 0.000 0.000 -0.185) 0.185 17.334 ( 0.000 0.000 -0.185) 0.185 17.361 ( -0.000 0.000 -0.915) 0.915 17.361 ( 0.000 0.000 -0.915) 0.915 17.580 ( 0.000 0.000 0.297) 0.297 17.615 ( -0.000 0.000 -0.038) 0.038 17.729 ( -0.000 0.000 0.102) 0.102 17.729 ( 0.000 -0.000 0.102) 0.102 17.749 ( 0.000 0.000 -0.500) 0.500 17.749 ( 0.000 0.000 -0.500) 0.500 17.833 ( -0.000 0.000 0.288) 0.288 17.877 ( 0.000 0.000 -0.028) 0.028 17.909 ( -0.000 0.000 0.659) 0.659 17.965 ( 0.000 -0.000 0.448) 0.448 17.998 ( 0.000 0.000 0.585) 0.585 17.998 ( -0.000 0.000 0.585) 0.585 18.049 ( -0.000 0.000 -0.219) 0.219 18.049 ( 0.000 0.000 -0.219) 0.219 27.308 ( 0.000 0.000 0.616) 0.616 27.313 ( 0.000 0.000 -0.271) 0.271 27.313 ( -0.000 0.000 -0.271) 0.271 27.347 ( -0.000 0.000 -0.189) 0.189 27.347 ( 0.000 -0.000 -0.189) 0.189 27.774 ( 0.000 0.000 -2.909) 2.909 28.570 ( 0.000 -0.000 -0.881) 0.881 28.570 ( 0.000 0.000 -0.881) 0.881 28.813 ( 0.000 0.000 -0.009) 0.009 28.823 ( 0.000 0.000 -2.196) 2.196 28.823 ( -0.000 0.000 -2.196) 2.196 29.659 ( -0.000 -0.000 5.459) 5.459 29.659 ( 0.000 0.000 5.459) 5.459 29.835 ( 0.000 0.000 -10.280) 10.280 30.022 ( -0.000 -0.000 1.673) 1.673 30.022 ( 0.000 -0.000 1.673) 1.673 32.384 ( -0.000 0.000 12.689) 12.689 33.433 ( 0.000 -0.000 1.589) 1.589 35.797 ( -0.000 0.000 0.210) 0.210 35.797 ( 0.000 0.000 0.210) 0.210 36.010 ( 0.000 -0.000 -1.420) 1.420 36.010 ( 0.000 0.000 -1.420) 1.420 36.142 ( 0.000 0.000 -0.410) 0.410 37.037 ( 0.000 0.000 -6.579) 6.579 ======================= Grid point 44 (10/40) ======================= q-point: ( 0.17 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( 3.457 1.637 20.138) 20.498 0.569 ( 8.420 5.070 15.178) 18.082 1.202 ( 16.170 9.260 34.100) 38.859 1.517 ( 0.456 1.191 -2.092) 2.450 1.585 ( 6.553 3.045 -1.321) 7.345 1.837 ( -3.347 -3.050 0.601) 4.568 1.934 ( -3.383 2.771 0.447) 4.396 1.962 ( 8.522 1.109 -0.258) 8.597 2.145 ( -0.560 0.329 6.563) 6.595 2.225 ( 1.720 -0.062 6.649) 6.868 2.264 ( 1.707 1.459 10.712) 10.945 2.783 ( -6.398 -1.411 -2.474) 7.003 2.821 ( -1.404 -3.305 -2.065) 4.143 2.917 ( -2.742 -1.871 -7.106) 7.843 3.009 ( 0.218 1.274 -6.620) 6.745 3.076 ( 3.684 1.631 -5.199) 6.577 3.236 ( -6.604 -3.762 1.817) 7.814 3.273 ( -4.543 -2.753 2.933) 6.068 3.400 ( -2.217 -3.185 1.027) 4.014 3.453 ( -3.353 3.111 -1.037) 4.691 3.476 ( 1.698 -1.706 1.433) 2.801 3.623 ( 3.662 1.605 -2.589) 4.763 3.727 ( -2.974 -1.854 3.910) 5.251 3.757 ( -1.076 -0.574 1.315) 1.794 3.907 ( 3.156 1.899 3.660) 5.193 4.022 ( -3.211 -1.735 4.104) 5.492 4.070 ( -2.104 -1.173 -0.902) 2.572 4.144 ( -0.980 -1.038 -2.213) 2.634 4.194 ( 0.368 1.541 -2.591) 3.037 4.238 ( 2.506 -0.371 -7.030) 7.473 4.313 ( 3.427 3.558 -3.772) 6.216 4.421 ( -0.203 -1.073 1.262) 1.669 4.590 ( -4.680 -4.514 1.911) 6.777 4.646 ( -5.018 3.955 2.128) 6.734 4.688 ( 0.870 -6.485 -0.611) 6.571 4.767 ( -1.875 3.240 -1.763) 4.137 4.813 ( 3.171 -0.336 0.207) 3.195 5.175 ( 2.203 1.469 3.367) 4.283 5.218 ( -0.391 -0.029 -1.661) 1.706 5.432 ( -0.074 -1.806 -0.156) 1.814 5.488 ( 3.819 3.635 -2.157) 5.697 6.295 ( -12.855 -7.442 3.739) 15.318 12.656 ( -0.695 -0.403 1.152) 1.404 12.668 ( 0.132 0.079 1.176) 1.186 12.706 ( -0.886 -0.513 2.214) 2.439 12.892 ( -0.967 -0.550 -0.560) 1.246 12.912 ( 0.474 0.259 -1.118) 1.241 12.984 ( 0.147 0.277 -1.928) 1.954 12.989 ( 0.542 0.124 -0.276) 0.621 13.005 ( -0.422 -0.355 0.090) 0.559 13.014 ( 0.120 0.187 0.191) 0.293 13.039 ( 0.160 0.008 -0.117) 0.198 13.043 ( 0.379 0.309 -0.359) 0.606 13.091 ( -0.099 -0.067 0.129) 0.176 17.311 ( -1.772 -0.541 -0.307) 1.879 17.331 ( 0.065 -0.767 -0.545) 0.943 17.347 ( -1.077 -0.378 -2.442) 2.696 17.378 ( 0.506 0.359 -3.551) 3.605 17.603 ( 1.491 0.945 -0.144) 1.771 17.628 ( 0.770 0.376 -2.162) 2.326 17.733 ( 0.463 0.022 0.251) 0.527 17.751 ( -0.239 0.959 -0.275) 1.026 17.757 ( 1.100 -0.121 0.095) 1.111 17.772 ( 1.519 0.793 1.090) 2.031 17.840 ( 0.452 0.310 2.116) 2.185 17.876 ( -0.179 -0.111 0.111) 0.238 17.905 ( -0.443 -0.192 0.454) 0.663 17.939 ( -1.471 -1.351 0.198) 2.007 17.981 ( -1.611 1.413 0.739) 2.267 17.989 ( 0.556 -1.769 0.660) 1.969 18.074 ( 1.228 1.331 -0.414) 1.858 18.084 ( 1.898 0.604 -1.324) 2.392 27.258 ( -1.517 -0.940 0.521) 1.859 27.318 ( 0.531 0.172 -0.247) 0.611 27.333 ( -1.296 -0.085 -0.149) 1.307 27.379 ( 2.686 0.282 -1.202) 2.956 27.393 ( 3.095 2.592 -1.788) 4.415 27.746 ( -2.168 -1.252 -3.058) 3.952 28.573 ( 0.307 0.283 -0.602) 0.733 28.619 ( 1.907 0.900 1.182) 2.418 28.761 ( -1.987 -1.001 -1.463) 2.663 28.817 ( -0.665 0.380 -2.799) 2.901 28.852 ( 2.906 0.811 -2.285) 3.785 29.534 ( -6.922 -5.047 7.663) 11.494 29.630 ( -3.103 0.555 6.850) 7.540 29.790 ( -2.095 -2.850 -9.725) 10.348 30.065 ( 4.488 -3.284 2.645) 6.158 30.069 ( 0.164 6.398 2.099) 6.736 32.381 ( -1.237 -0.928 13.570) 13.658 32.596 ( -31.154 -17.807 42.362) 55.518 35.777 ( -1.053 -1.658 0.308) 1.988 35.799 ( -0.292 1.031 0.562) 1.210 36.020 ( 0.775 0.292 -1.543) 1.751 36.156 ( 1.136 0.647 -1.227) 1.793 36.442 ( 15.064 8.712 -19.329) 26.008 37.020 ( -1.266 -0.731 -6.839) 6.993 ======================= Grid point 45 (11/40) ======================= q-point: ( 0.33 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 6.634 1.639 15.881) 17.288 0.879 ( 14.797 9.889 1.296) 17.844 1.488 ( 5.388 -0.471 5.643) 7.817 1.557 ( -4.660 4.131 4.682) 7.791 1.688 ( 0.230 -1.276 11.881) 11.952 1.773 ( 10.096 1.786 5.049) 11.429 1.957 ( -0.444 5.507 0.908) 5.599 2.060 ( 2.410 -1.489 3.305) 4.353 2.236 ( 0.953 -0.793 11.195) 11.264 2.244 ( 6.102 1.074 0.640) 6.229 2.259 ( -1.782 1.337 2.310) 3.209 2.631 ( -8.825 0.050 0.247) 8.829 2.760 ( -0.541 -4.969 -0.870) 5.073 2.870 ( -0.249 -2.519 -4.548) 5.205 2.990 ( -4.420 1.555 -0.211) 4.690 3.102 ( -1.216 -1.553 -1.501) 2.479 3.162 ( 1.624 1.223 -3.493) 4.042 3.182 ( -2.134 -1.902 4.583) 5.401 3.302 ( -5.331 -2.495 2.575) 6.425 3.377 ( -2.695 -3.013 3.022) 5.047 3.497 ( 0.281 3.382 -0.190) 3.399 3.641 ( -0.366 -2.771 -1.599) 3.220 3.722 ( 1.620 0.805 -4.178) 4.553 3.792 ( 3.756 1.445 -0.151) 4.027 3.950 ( -0.872 -0.088 2.629) 2.772 3.972 ( -0.893 -0.405 -0.826) 1.282 4.008 ( -2.626 -1.237 0.207) 2.911 4.081 ( -3.301 -1.960 -1.020) 3.972 4.247 ( 1.348 2.431 1.058) 2.975 4.267 ( 1.458 -3.058 -8.035) 8.720 4.310 ( -1.866 3.581 -7.302) 8.344 4.474 ( 1.873 -2.852 -1.563) 3.753 4.516 ( 2.083 -0.165 3.144) 3.775 4.600 ( -3.099 2.533 1.310) 4.212 4.658 ( -0.824 -1.474 -0.689) 1.824 4.774 ( 0.645 0.591 2.333) 2.492 4.866 ( 1.939 0.894 -2.283) 3.126 5.184 ( -1.247 -1.287 1.603) 2.404 5.246 ( 1.390 3.454 4.771) 6.053 5.381 ( -1.408 -4.481 4.853) 6.755 5.604 ( 3.958 3.948 -2.493) 6.121 6.081 ( -5.732 -3.521 -5.055) 8.414 12.639 ( -0.634 -0.371 1.215) 1.420 12.668 ( -0.115 -0.057 1.281) 1.287 12.704 ( 0.403 0.229 1.888) 1.944 12.870 ( -0.748 -0.424 -0.201) 0.883 12.924 ( 0.504 0.242 -1.045) 1.185 12.982 ( -0.733 0.177 -1.089) 1.325 12.994 ( 0.232 -0.279 -1.044) 1.105 13.000 ( 0.326 -0.386 -0.490) 0.704 13.016 ( -0.168 0.313 0.219) 0.417 13.045 ( 0.444 0.138 0.306) 0.557 13.056 ( 0.526 0.532 -0.638) 0.983 13.087 ( -0.234 -0.227 -0.392) 0.510 17.277 ( -1.320 -0.316 -0.551) 1.465 17.313 ( -0.966 -0.821 -3.735) 3.944 17.333 ( -0.089 -0.385 -0.482) 0.624 17.383 ( -0.038 0.070 -2.883) 2.884 17.631 ( 0.473 0.720 -2.981) 3.103 17.652 ( 1.432 0.444 -1.564) 2.166 17.744 ( 0.751 -0.225 0.182) 0.805 17.757 ( -0.168 1.084 -0.189) 1.113 17.775 ( 0.677 0.471 1.254) 1.501 17.785 ( 0.112 -0.388 1.418) 1.474 17.849 ( 0.015 0.595 3.540) 3.590 17.867 ( -0.465 -0.325 0.405) 0.697 17.890 ( -0.771 -0.570 0.621) 1.142 17.903 ( -0.615 -1.441 0.446) 1.629 17.969 ( -0.876 0.571 0.855) 1.351 17.996 ( 1.054 -0.077 1.204) 1.602 18.098 ( 0.073 0.545 -0.586) 0.803 18.116 ( 1.233 0.352 -1.513) 1.983 27.241 ( 0.102 -0.069 0.540) 0.554 27.300 ( -1.590 -0.924 0.065) 1.841 27.333 ( 0.241 0.754 -0.177) 0.811 27.413 ( 1.144 0.058 -1.792) 2.127 27.484 ( 4.006 2.433 -2.194) 5.175 27.679 ( -3.424 -1.969 -3.214) 5.092 28.588 ( 0.462 0.963 0.665) 1.258 28.595 ( -1.672 -1.598 5.008) 5.516 28.761 ( 0.436 -1.326 -4.470) 4.683 28.833 ( -0.110 4.005 -4.704) 6.179 28.951 ( 7.566 1.049 -1.733) 7.832 29.344 ( -8.790 -5.273 2.914) 10.656 29.603 ( -1.960 4.451 5.857) 7.613 29.721 ( -0.682 -5.862 -5.827) 8.294 30.082 ( 1.012 -1.614 5.481) 5.802 30.143 ( 1.276 3.987 2.011) 4.645 32.146 ( -7.480 -5.287 28.764) 30.187 32.422 ( 0.336 0.952 14.775) 14.810 35.740 ( -0.982 -1.462 0.512) 1.834 35.805 ( -0.316 1.066 1.468) 1.842 36.037 ( 0.707 0.096 -1.735) 1.876 36.187 ( 1.288 0.685 -2.843) 3.195 36.633 ( 3.636 2.115 -11.288) 12.046 36.986 ( -1.404 -0.809 -7.945) 8.109 ======================= Grid point 46 (12/40) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 0.000 0.000 13.556) 13.556 1.158 ( 0.000 0.000 4.123) 4.123 1.370 ( 0.000 0.000 -8.127) 8.127 1.524 ( 0.000 0.000 2.722) 2.722 1.757 ( 0.000 0.000 9.825) 9.825 1.908 ( 0.000 0.000 5.747) 5.747 1.993 ( 0.000 0.000 2.328) 2.328 2.101 ( -0.000 0.000 19.574) 19.574 2.163 ( 0.000 0.000 9.238) 9.238 2.236 ( 0.000 0.000 -5.180) 5.180 2.377 ( 0.000 0.000 2.399) 2.399 2.516 ( 0.000 0.000 -2.297) 2.297 2.719 ( 0.000 -0.000 -1.433) 1.433 2.871 ( 0.000 0.000 4.245) 4.245 2.931 ( 0.000 0.000 -2.186) 2.186 3.095 ( 0.000 0.000 3.512) 3.512 3.166 ( 0.000 0.000 1.060) 1.060 3.186 ( 0.000 0.000 -2.436) 2.436 3.219 ( 0.000 0.000 -0.393) 0.393 3.338 ( 0.000 0.000 4.889) 4.889 3.538 ( 0.000 0.000 0.710) 0.710 3.603 ( 0.000 0.000 -4.397) 4.397 3.751 ( 0.000 0.000 -7.453) 7.453 3.842 ( 0.000 0.000 1.887) 1.887 3.934 ( 0.000 0.000 2.837) 2.837 3.955 ( 0.000 0.000 1.997) 1.997 3.981 ( 0.000 0.000 -3.166) 3.166 4.026 ( 0.000 0.000 -2.566) 2.566 4.251 ( -0.000 0.000 -12.145) 12.145 4.271 ( 0.000 -0.000 1.285) 1.285 4.333 ( 0.000 -0.000 -3.953) 3.953 4.459 ( 0.000 0.000 -3.512) 3.512 4.547 ( 0.000 0.000 4.995) 4.995 4.597 ( 0.000 0.000 1.637) 1.637 4.638 ( 0.000 -0.000 -2.387) 2.387 4.788 ( 0.000 0.000 3.172) 3.172 4.888 ( 0.000 0.000 -3.485) 3.485 5.160 ( 0.000 0.000 1.773) 1.773 5.289 ( 0.000 -0.000 6.492) 6.492 5.328 ( 0.000 0.000 8.291) 8.291 5.668 ( 0.000 0.000 -0.587) 0.587 6.010 ( 0.000 0.000 -11.701) 11.701 12.631 ( 0.000 0.000 1.249) 1.249 12.666 ( 0.000 0.000 1.268) 1.268 12.710 ( 0.000 0.000 1.812) 1.812 12.861 ( 0.000 0.000 -0.112) 0.112 12.931 ( 0.000 0.000 -0.987) 0.987 12.974 ( 0.000 0.000 -0.922) 0.922 12.996 ( 0.000 -0.000 -1.390) 1.390 12.999 ( 0.000 0.000 -0.416) 0.416 13.016 ( 0.000 0.000 0.281) 0.281 13.051 ( 0.000 0.000 0.550) 0.550 13.066 ( 0.000 -0.000 -0.817) 0.817 13.081 ( 0.000 0.000 -0.801) 0.801 17.263 ( 0.000 0.000 -0.694) 0.694 17.298 ( 0.000 0.000 -4.155) 4.155 17.330 ( 0.000 0.000 -0.134) 0.134 17.382 ( 0.000 0.000 -2.535) 2.535 17.638 ( 0.000 0.000 -3.832) 3.832 17.670 ( 0.000 0.000 -1.580) 1.580 17.752 ( 0.000 0.000 -0.328) 0.328 17.761 ( 0.000 -0.000 0.072) 0.072 17.782 ( 0.000 0.000 1.542) 1.542 17.785 ( 0.000 0.000 2.401) 2.401 17.852 ( 0.000 -0.000 2.482) 2.482 17.859 ( 0.000 0.000 0.685) 0.685 17.877 ( 0.000 0.000 0.969) 0.969 17.891 ( 0.000 -0.000 0.861) 0.861 17.964 ( 0.000 0.000 1.234) 1.234 18.008 ( 0.000 -0.000 1.223) 1.223 18.098 ( 0.000 0.000 -0.623) 0.623 18.130 ( 0.000 0.000 -1.434) 1.434 27.251 ( 0.000 -0.000 0.368) 0.368 27.271 ( 0.000 0.000 0.291) 0.291 27.339 ( 0.000 0.000 -0.087) 0.087 27.423 ( 0.000 0.000 -1.630) 1.630 27.564 ( 0.000 0.000 -2.373) 2.373 27.606 ( -0.000 -0.000 -3.345) 3.345 28.569 ( 0.000 0.000 5.333) 5.333 28.601 ( 0.000 0.000 1.159) 1.159 28.752 ( 0.000 0.000 -5.234) 5.234 28.856 ( 0.000 0.000 -4.943) 4.943 29.119 ( 0.000 0.000 7.503) 7.503 29.143 ( -0.000 -0.000 -7.374) 7.374 29.639 ( 0.000 0.000 6.165) 6.165 29.657 ( 0.000 0.000 -5.665) 5.665 30.081 ( 0.000 0.000 6.150) 6.150 30.177 ( 0.000 0.000 2.015) 2.015 32.063 ( 0.000 0.000 23.722) 23.722 32.433 ( 0.000 0.000 13.998) 13.998 35.722 ( 0.000 0.000 0.605) 0.605 35.808 ( 0.000 0.000 1.914) 1.914 36.044 ( 0.000 -0.000 -1.809) 1.809 36.204 ( 0.000 0.000 -3.753) 3.753 36.671 ( 0.000 0.000 -7.645) 7.645 36.967 ( 0.000 0.000 -8.826) 8.826 ======================= Grid point 51 (13/40) ======================= q-point: ( 0.17 0.17 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 1.035 4.808 19.647) 20.253 0.798 ( 9.880 15.430 2.314) 18.468 1.441 ( 3.894 10.165 15.161) 18.664 1.583 ( 8.908 2.664 4.771) 10.451 1.690 ( 1.373 9.418 7.155) 11.907 1.771 ( -8.380 -3.406 2.050) 9.276 1.869 ( 4.640 -3.684 0.271) 5.930 2.105 ( -3.219 -2.016 3.845) 5.405 2.146 ( 5.838 8.484 -1.712) 10.440 2.218 ( -1.081 -0.118 10.922) 10.976 2.311 ( 1.211 2.193 5.645) 6.175 2.655 ( -0.843 -9.157 -0.158) 9.197 2.761 ( -5.460 -2.341 -1.219) 6.064 2.909 ( -3.011 -1.304 -5.523) 6.424 3.011 ( 3.956 -0.664 -3.752) 5.493 3.125 ( -0.488 2.615 -2.748) 3.825 3.161 ( -0.201 -5.094 2.621) 5.732 3.170 ( -3.711 -2.082 0.071) 4.256 3.354 ( -1.870 -2.845 3.474) 4.864 3.385 ( -2.380 -3.549 2.574) 4.988 3.504 ( 1.871 -2.006 0.615) 2.811 3.632 ( -2.562 0.082 -1.122) 2.798 3.719 ( 1.146 2.235 -2.596) 3.612 3.772 ( 1.241 2.954 -0.307) 3.219 3.945 ( 0.808 0.815 0.364) 1.204 3.971 ( -1.340 -2.582 1.365) 3.213 4.026 ( -1.617 -2.977 0.135) 3.391 4.117 ( -1.683 -2.998 -1.339) 3.689 4.225 ( 2.456 2.834 -2.202) 4.348 4.248 ( -1.109 0.598 -5.688) 5.826 4.363 ( 4.422 -3.151 0.628) 5.466 4.418 ( -4.663 3.460 -7.064) 9.144 4.520 ( -0.979 -0.264 3.930) 4.059 4.604 ( 1.688 -1.429 -1.449) 2.644 4.720 ( -3.427 1.938 1.929) 4.384 4.726 ( 2.113 -4.313 2.966) 5.645 4.851 ( 1.400 3.219 -3.317) 4.829 5.199 ( -0.996 0.257 1.652) 1.946 5.223 ( 2.435 0.024 4.480) 5.099 5.470 ( -6.062 5.245 -2.589) 8.424 5.516 ( 7.241 -1.144 1.874) 7.567 6.119 ( -4.539 -7.593 -1.930) 9.054 12.639 ( -0.586 -1.010 1.188) 1.666 12.676 ( 0.281 0.470 1.257) 1.371 12.698 ( 0.005 0.018 1.993) 1.993 12.874 ( -0.558 -0.982 -0.282) 1.164 12.923 ( 0.364 0.707 -1.054) 1.321 12.981 ( 0.109 -0.647 -1.070) 1.255 12.992 ( -0.662 -0.419 -0.777) 1.103 13.002 ( 0.061 0.738 -0.465) 0.874 13.018 ( 0.382 0.080 -0.032) 0.392 13.044 ( 0.065 0.525 0.118) 0.542 13.050 ( 0.494 0.329 -0.439) 0.738 13.089 ( -0.146 -0.144 -0.261) 0.332 17.284 ( -0.413 -1.541 -0.422) 1.650 17.318 ( -1.100 -1.235 -3.249) 3.646 17.339 ( -0.102 0.307 -1.053) 1.102 17.381 ( 0.025 -0.192 -3.003) 3.010 17.629 ( 1.303 0.852 -1.116) 1.915 17.639 ( -0.058 1.198 -2.943) 3.178 17.739 ( -0.203 0.384 0.228) 0.490 17.754 ( 0.941 0.318 0.203) 1.014 17.776 ( 0.441 0.339 0.497) 0.746 17.788 ( 0.179 1.158 1.294) 1.746 17.841 ( 0.197 -0.312 3.464) 3.483 17.871 ( -0.226 -0.290 0.510) 0.629 17.895 ( -0.312 -0.841 0.474) 1.015 17.917 ( -2.010 -0.612 0.361) 2.132 17.948 ( 0.359 -1.564 1.170) 1.986 18.013 ( 0.445 1.464 0.750) 1.704 18.092 ( 1.145 0.501 -1.059) 1.638 18.106 ( -0.083 0.971 -1.023) 1.413 27.240 ( -0.398 -0.493 0.565) 0.849 27.302 ( -0.658 -1.162 0.110) 1.340 27.339 ( 0.622 -0.001 -0.149) 0.640 27.421 ( 0.257 2.688 -2.995) 4.033 27.444 ( 2.413 2.839 -1.066) 3.876 27.700 ( -1.831 -3.179 -3.195) 4.865 28.589 ( 0.986 0.176 1.498) 1.802 28.600 ( -1.649 -1.253 3.064) 3.698 28.769 ( -0.635 1.634 -3.839) 4.221 28.832 ( 4.214 -2.101 -2.176) 5.187 28.900 ( -0.136 7.153 -4.364) 8.380 29.436 ( -4.384 -4.397 6.801) 9.209 29.573 ( 1.905 -7.561 -1.180) 7.886 29.732 ( -5.031 0.106 -1.221) 5.178 29.980 ( -1.990 -4.131 6.425) 7.893 30.229 ( 5.114 7.295 0.107) 8.909 32.248 ( -7.196 -9.572 33.606) 35.675 32.376 ( 0.489 -1.737 13.456) 13.577 35.766 ( -2.121 0.425 0.551) 2.233 35.796 ( 2.156 -1.196 0.831) 2.602 35.974 ( -2.070 -2.830 -0.867) 3.612 36.243 ( 3.154 5.580 -2.532) 6.892 36.589 ( 2.419 4.153 -13.690) 14.509 36.995 ( -0.888 -1.540 -7.585) 7.790 ======================= Grid point 52 (14/40) ======================= q-point: ( 0.33 0.17 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 3.729 0.065 21.438) 21.760 1.139 ( 9.281 13.624 -2.916) 16.741 1.471 ( -6.756 -3.850 -3.002) 8.335 1.592 ( -6.033 6.890 1.042) 9.217 1.769 ( 3.245 0.960 2.762) 4.368 1.842 ( 4.878 3.406 8.097) 10.048 1.939 ( 9.529 -2.895 11.678) 15.348 1.990 ( -3.542 -5.546 4.122) 7.765 2.187 ( -2.970 -2.790 20.252) 20.658 2.289 ( 2.374 3.856 -4.084) 6.097 2.355 ( 1.159 5.575 0.278) 5.701 2.587 ( -3.707 -4.473 0.609) 5.841 2.632 ( 0.420 -5.021 -2.090) 5.455 2.817 ( -1.040 -4.475 1.480) 4.827 3.048 ( -4.236 4.556 -0.383) 6.233 3.104 ( 1.283 1.514 0.393) 2.023 3.148 ( 1.045 -0.905 1.456) 2.008 3.186 ( 1.496 1.041 -1.447) 2.327 3.269 ( -5.756 -1.249 1.501) 6.078 3.326 ( 0.810 -1.160 5.079) 5.272 3.533 ( 4.017 -2.236 -2.379) 5.177 3.560 ( -3.367 -2.331 -0.395) 4.114 3.784 ( 0.397 5.369 -5.926) 8.006 3.840 ( 1.912 3.425 -0.642) 3.975 3.934 ( -0.708 -1.340 1.436) 2.088 3.944 ( -0.292 -1.710 -0.215) 1.748 3.977 ( 0.588 -1.788 -1.683) 2.525 4.035 ( -3.253 -3.388 -3.267) 5.721 4.229 ( -0.594 -0.429 -7.117) 7.155 4.298 ( 2.013 0.399 -2.044) 2.896 4.356 ( -1.420 0.521 -2.831) 3.210 4.398 ( 0.561 -1.180 1.624) 2.084 4.533 ( 1.695 -0.004 -0.277) 1.718 4.634 ( 0.905 1.230 -0.235) 1.545 4.662 ( -3.858 1.786 -0.539) 4.286 4.745 ( 2.698 -2.283 2.778) 4.496 4.905 ( 0.448 2.324 -2.876) 3.725 5.176 ( -1.320 0.617 2.353) 2.768 5.249 ( 1.299 -2.490 5.454) 6.135 5.423 ( -4.600 6.405 4.431) 9.045 5.611 ( 4.590 -2.986 1.789) 5.761 6.008 ( -1.657 -2.871 -10.540) 11.049 12.623 ( -0.041 -0.822 1.214) 1.467 12.681 ( -0.511 0.985 1.361) 1.756 12.705 ( 0.480 -0.114 1.764) 1.832 12.859 ( -0.176 -0.542 -0.163) 0.593 12.936 ( 0.102 0.895 -1.008) 1.352 12.971 ( -0.388 -0.821 -0.369) 0.980 12.980 ( 0.445 -1.022 -1.024) 1.514 13.010 ( -0.212 0.919 -0.772) 1.219 13.023 ( -0.059 0.241 -0.239) 0.344 13.051 ( 0.136 0.335 0.386) 0.529 13.061 ( 0.403 -0.103 -0.563) 0.700 13.084 ( -0.211 0.049 -0.878) 0.905 17.266 ( -0.359 -0.500 -0.616) 0.871 17.295 ( -0.277 -0.808 -4.007) 4.097 17.339 ( -0.425 0.899 -0.789) 1.269 17.378 ( 0.171 -0.590 -2.213) 2.297 17.643 ( -0.219 0.418 -3.480) 3.512 17.659 ( 0.980 0.175 -1.937) 2.178 17.744 ( 0.336 0.229 -0.020) 0.407 17.766 ( -0.089 -0.338 0.314) 0.470 17.782 ( 0.357 0.599 2.059) 2.174 17.802 ( -0.572 1.490 1.245) 2.024 17.848 ( 1.232 -0.626 3.135) 3.426 17.857 ( -0.800 -0.886 1.159) 1.663 17.880 ( -1.109 -0.312 0.385) 1.215 17.884 ( 0.104 -0.151 0.467) 0.501 17.943 ( 0.500 -1.427 1.785) 2.340 18.037 ( -0.291 2.531 0.506) 2.597 18.099 ( -0.406 -0.311 -0.844) 0.987 18.116 ( 0.947 -0.508 -0.969) 1.447 27.241 ( 0.568 0.209 0.465) 0.763 27.275 ( -0.791 -1.274 0.277) 1.525 27.346 ( -0.075 0.332 0.050) 0.344 27.445 ( -0.747 2.727 -2.379) 3.695 27.524 ( 3.860 1.504 -2.091) 4.640 27.624 ( -2.708 -3.296 -3.143) 5.299 28.555 ( -0.349 -1.673 5.100) 5.379 28.631 ( 0.172 2.977 0.859) 3.103 28.748 ( -0.719 -0.790 -3.019) 3.202 28.859 ( 0.243 -1.476 -4.587) 4.825 29.040 ( 6.217 8.758 -3.326) 11.244 29.280 ( -9.788 -1.740 2.202) 10.182 29.515 ( 4.018 -12.534 -6.187) 14.544 29.704 ( -0.961 4.591 6.532) 8.042 29.924 ( 2.191 -7.428 7.839) 11.019 30.346 ( -1.744 8.766 -0.401) 8.947 32.125 ( -4.159 3.121 23.271) 23.845 32.371 ( 2.745 -5.455 14.839) 16.046 35.745 ( -1.368 1.860 0.586) 2.382 35.812 ( 0.028 -0.210 1.707) 1.720 35.926 ( 2.649 -6.724 -1.045) 7.302 36.334 ( -2.271 9.563 -4.154) 10.670 36.626 ( 2.081 -2.999 -8.001) 8.794 36.968 ( -0.516 -0.754 -8.698) 8.746 ======================= Grid point 53 (15/40) ======================= q-point: (-0.50 0.17 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( -0.477 -3.813 20.194) 20.556 1.128 ( -17.195 -0.668 -1.986) 17.322 1.455 ( 5.989 4.375 -4.319) 8.583 1.622 ( -3.437 8.652 3.385) 9.906 1.757 ( -3.360 0.959 7.974) 8.706 1.843 ( 1.286 -10.865 -3.673) 11.541 1.897 ( -4.637 -1.260 10.741) 11.766 2.048 ( 3.043 -5.586 10.869) 12.594 2.151 ( 3.812 3.533 17.627) 18.377 2.315 ( -1.647 -0.674 -0.203) 1.791 2.377 ( -8.113 1.274 -3.565) 8.953 2.501 ( 4.432 1.065 1.696) 4.864 2.689 ( 6.519 -2.049 -2.569) 7.300 2.832 ( 6.172 -2.563 3.995) 7.786 3.019 ( -4.672 5.550 -1.711) 7.453 3.125 ( -2.062 0.426 2.230) 3.067 3.144 ( 1.164 0.350 -0.070) 1.217 3.176 ( -1.193 -1.342 -2.225) 2.859 3.261 ( 2.759 3.180 4.583) 6.223 3.351 ( 2.223 -0.559 1.819) 2.926 3.484 ( -1.341 -1.665 -0.418) 2.178 3.598 ( 4.235 -1.237 -1.873) 4.793 3.790 ( -4.510 2.042 -6.065) 7.829 3.854 ( -3.776 0.015 0.756) 3.851 3.930 ( 1.188 0.390 1.463) 1.924 3.946 ( 0.554 -1.003 -3.855) 4.021 3.960 ( 2.929 -0.973 0.080) 3.088 4.040 ( 4.171 0.859 -3.071) 5.250 4.231 ( 0.877 0.570 -2.602) 2.804 4.282 ( -1.251 -2.127 -4.579) 5.202 4.346 ( -3.005 3.213 -2.840) 5.236 4.413 ( 3.624 -2.726 -1.231) 4.698 4.564 ( 1.377 -3.203 1.294) 3.719 4.613 ( -2.942 2.482 1.223) 4.039 4.655 ( -1.219 3.407 -1.616) 3.963 4.748 ( 1.168 -3.219 2.582) 4.289 4.903 ( -2.297 0.841 -3.293) 4.102 5.182 ( 0.535 1.589 1.691) 2.381 5.233 ( -0.045 -1.788 5.872) 6.138 5.454 ( -0.638 7.694 7.792) 10.969 5.589 ( -1.219 -6.686 -1.530) 6.967 6.011 ( 3.479 -0.088 -10.122) 10.704 12.623 ( 0.734 -0.376 1.210) 1.464 12.681 ( -0.603 0.934 1.384) 1.776 12.705 ( -0.138 -0.471 1.745) 1.812 12.859 ( 0.553 -0.117 -0.175) 0.592 12.937 ( -0.827 0.367 -0.917) 1.288 12.967 ( 0.667 -0.200 -0.792) 1.054 12.983 ( 0.883 -0.760 -0.649) 1.334 13.013 ( -0.416 0.612 -0.831) 1.113 13.020 ( -0.414 0.172 -0.253) 0.514 13.052 ( -0.264 0.127 0.340) 0.449 13.058 ( -0.294 -0.404 -0.407) 0.644 13.085 ( 0.133 0.145 -0.943) 0.963 17.264 ( 0.357 0.140 -0.620) 0.729 17.295 ( 0.923 -0.173 -4.040) 4.148 17.343 ( -0.301 0.779 -0.541) 0.995 17.377 ( 0.373 -0.489 -2.450) 2.526 17.639 ( -0.605 0.304 -3.040) 3.114 17.663 ( -0.333 -0.654 -2.342) 2.454 17.745 ( -0.189 -0.292 0.033) 0.349 17.762 ( -0.167 0.155 0.376) 0.440 17.783 ( -0.645 -0.112 2.486) 2.571 17.802 ( -0.846 1.327 0.688) 1.718 17.839 ( 0.017 -0.799 2.053) 2.203 17.863 ( 0.469 0.062 1.789) 1.850 17.876 ( 0.949 -0.066 0.563) 1.106 17.899 ( 1.141 0.238 0.783) 1.404 17.937 ( 0.475 -1.163 1.681) 2.098 18.039 ( -1.906 1.497 0.642) 2.507 18.096 ( 0.141 0.095 -0.691) 0.712 18.118 ( 0.203 -0.974 -1.186) 1.549 27.242 ( -0.414 -0.462 0.485) 0.788 27.273 ( 1.481 0.114 0.210) 1.500 27.343 ( -0.566 0.344 0.122) 0.673 27.449 ( -1.619 1.971 -2.220) 3.381 27.524 ( -3.331 -2.668 -2.350) 4.872 27.624 ( 4.217 0.712 -3.065) 5.262 28.554 ( 1.605 -0.542 5.188) 5.457 28.629 ( -2.667 1.382 0.446) 3.037 28.764 ( 2.580 0.018 -1.960) 3.240 28.827 ( -2.193 -0.266 -5.424) 5.857 29.078 ( -9.583 -2.922 -2.795) 10.401 29.267 ( 7.971 9.320 1.285) 12.331 29.486 ( 5.279 -8.553 -4.296) 10.931 29.737 ( -0.191 1.758 4.566) 4.896 29.917 ( 5.234 -5.995 8.363) 11.545 30.340 ( -7.349 6.207 -0.270) 9.623 32.136 ( 0.048 5.274 23.169) 23.762 32.362 ( 2.835 -5.276 14.846) 16.009 35.758 ( -0.221 3.177 0.366) 3.206 35.793 ( -0.703 -1.438 1.688) 2.326 35.932 ( 4.626 -5.393 -0.769) 7.147 36.335 ( -7.098 6.735 -4.196) 10.647 36.626 ( 1.548 -3.306 -7.995) 8.789 36.968 ( 0.910 0.070 -8.699) 8.747 ======================= Grid point 58 (16/40) ======================= q-point: ( 0.33 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( -0.000 -0.000 26.860) 26.860 1.371 ( -3.369 -6.738 -4.464) 8.757 1.371 ( 3.369 6.738 -4.464) 8.757 1.737 ( -0.000 -0.000 -5.781) 5.781 1.787 ( -0.000 -0.000 7.048) 7.048 1.797 ( -2.486 -4.971 -0.239) 5.563 1.797 ( 2.486 4.971 -0.239) 5.563 2.089 ( -2.767 -5.534 23.227) 24.037 2.089 ( 2.767 5.534 23.227) 24.037 2.304 ( -0.000 -0.000 -2.057) 2.057 2.509 ( -0.000 -0.000 2.132) 2.132 2.527 ( -2.843 -5.687 -4.091) 7.561 2.527 ( 2.843 5.687 -4.091) 7.561 2.748 ( -0.000 -0.000 5.877) 5.877 3.125 ( -1.075 -2.151 -0.665) 2.495 3.125 ( 1.075 2.151 -0.665) 2.495 3.132 ( -0.000 0.000 -0.401) 0.401 3.223 ( -1.457 -2.913 5.975) 6.805 3.223 ( 1.457 2.913 5.975) 6.805 3.322 ( -0.000 -0.000 -4.547) 4.547 3.515 ( -1.093 -2.187 -0.638) 2.527 3.515 ( 1.093 2.187 -0.638) 2.527 3.889 ( -1.683 -3.366 -1.620) 4.098 3.889 ( 1.683 3.366 -1.620) 4.098 3.912 ( -0.000 0.000 1.974) 1.974 3.924 ( 0.000 -0.000 0.721) 0.721 3.954 ( -1.076 -2.152 -7.824) 8.186 3.954 ( 1.076 2.152 -7.824) 8.186 4.253 ( -1.101 -2.202 -2.184) 3.291 4.253 ( 1.101 2.202 -2.184) 3.291 4.353 ( -0.000 -0.000 -1.769) 1.769 4.463 ( -2.375 -4.750 0.060) 5.311 4.463 ( 2.375 4.750 0.060) 5.311 4.685 ( -1.235 -2.471 3.032) 4.102 4.685 ( 1.235 2.471 3.032) 4.102 4.704 ( 0.000 -0.000 -6.223) 6.223 4.933 ( -0.000 -0.000 -2.653) 2.653 5.204 ( -0.790 -1.580 3.690) 4.091 5.204 ( 0.790 1.580 3.690) 4.091 5.531 ( -1.640 -3.281 4.356) 5.694 5.531 ( 1.640 3.281 4.356) 5.694 5.977 ( -0.000 -0.000 -12.497) 12.497 12.614 ( -0.000 -0.000 1.209) 1.209 12.698 ( -0.267 -0.533 1.572) 1.681 12.698 ( 0.267 0.533 1.572) 1.681 12.852 ( -0.000 -0.000 -0.182) 0.182 12.958 ( -0.480 -0.961 -0.892) 1.396 12.958 ( 0.480 0.961 -0.892) 1.396 12.961 ( 0.000 -0.000 -0.348) 0.348 13.023 ( -0.116 -0.231 -0.632) 0.683 13.023 ( 0.116 0.231 -0.632) 0.683 13.057 ( -0.096 -0.193 0.049) 0.221 13.057 ( 0.096 0.193 0.049) 0.221 13.085 ( -0.000 -0.000 -1.295) 1.295 17.262 ( -0.000 -0.000 -0.679) 0.679 17.285 ( -0.000 -0.000 -4.061) 4.061 17.360 ( -0.446 -0.892 -1.449) 1.759 17.360 ( 0.446 0.892 -1.449) 1.759 17.654 ( -0.282 -0.564 -2.904) 2.972 17.654 ( 0.282 0.564 -2.904) 2.972 17.754 ( -0.293 -0.586 0.280) 0.712 17.754 ( 0.293 0.586 0.280) 0.712 17.793 ( -0.000 -0.000 3.150) 3.150 17.828 ( -0.000 -0.000 -0.918) 0.918 17.837 ( -0.310 -0.621 2.449) 2.545 17.837 ( 0.310 0.621 2.449) 2.545 17.881 ( -0.269 -0.537 0.754) 0.964 17.881 ( 0.269 0.537 0.754) 0.964 17.927 ( -0.000 -0.000 2.180) 2.180 18.082 ( -0.737 -1.474 -0.282) 1.672 18.082 ( 0.737 1.474 -0.282) 1.672 18.105 ( 0.000 -0.000 -0.838) 0.838 27.252 ( -0.383 -0.767 0.380) 0.938 27.252 ( 0.383 0.767 0.380) 0.938 27.350 ( -0.000 -0.000 0.272) 0.272 27.487 ( -0.000 -0.000 -2.796) 2.796 27.558 ( -1.130 -2.261 -2.543) 3.586 27.558 ( 1.130 2.261 -2.543) 3.586 28.537 ( -0.000 -0.000 5.340) 5.340 28.700 ( -1.590 -3.181 0.063) 3.557 28.700 ( 1.590 3.181 0.063) 3.557 28.846 ( -0.000 -0.000 -6.298) 6.298 29.247 ( -0.000 0.000 12.935) 12.935 29.263 ( -3.815 -7.630 -10.948) 13.879 29.263 ( 3.815 7.630 -10.948) 13.879 29.799 ( -2.148 -4.295 8.058) 9.381 29.799 ( 2.148 4.295 8.058) 9.381 30.443 ( -0.000 -0.000 -1.348) 1.348 32.236 ( -2.990 -5.980 17.973) 19.176 32.236 ( 2.990 5.980 17.973) 19.176 35.798 ( -0.000 -0.000 2.202) 2.202 35.815 ( -1.762 -3.524 -0.216) 3.946 35.815 ( 1.762 3.524 -0.216) 3.946 36.515 ( -3.394 -6.789 -5.752) 9.524 36.515 ( 3.394 6.789 -5.752) 9.524 36.960 ( 0.000 -0.000 -9.030) 9.030 ======================= Grid point 86 (17/40) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 0.000 0.000 23.355) 23.355 0.991 ( -0.000 0.000 23.355) 23.355 1.467 ( 0.000 0.000 0.288) 0.288 1.467 ( 0.000 0.000 0.288) 0.288 1.841 ( 0.000 0.000 39.803) 39.803 1.886 ( 0.000 -0.000 2.458) 2.458 1.886 ( 0.000 -0.000 2.458) 2.458 1.917 ( 0.000 0.000 -1.154) 1.154 2.370 ( 0.000 0.000 4.434) 4.434 2.370 ( -0.000 0.000 4.434) 4.434 2.509 ( 0.000 0.000 17.063) 17.063 2.770 ( 0.000 -0.000 -12.113) 12.113 2.805 ( -0.000 0.000 1.119) 1.119 2.805 ( -0.000 0.000 1.119) 1.119 2.852 ( 0.000 -0.000 -6.857) 6.857 2.852 ( 0.000 0.000 -6.857) 6.857 3.395 ( 0.000 0.000 0.969) 0.969 3.395 ( -0.000 0.000 0.969) 0.969 3.407 ( 0.000 0.000 -2.100) 2.100 3.407 ( -0.000 -0.000 -2.100) 2.100 3.475 ( 0.000 0.000 -2.199) 2.199 3.607 ( -0.000 -0.000 8.960) 8.960 3.837 ( 0.000 -0.000 2.412) 2.412 3.837 ( 0.000 0.000 2.412) 2.412 3.911 ( 0.000 0.000 -16.432) 16.432 3.911 ( -0.000 -0.000 -16.432) 16.432 3.986 ( 0.000 0.000 3.070) 3.070 4.060 ( -0.000 -0.000 -2.305) 2.305 4.155 ( -0.000 0.000 -0.311) 0.311 4.177 ( 0.000 -0.000 -0.569) 0.569 4.177 ( -0.000 0.000 -0.569) 0.569 4.358 ( -0.000 -0.000 -8.183) 8.183 4.645 ( 0.000 0.000 -6.227) 6.227 4.645 ( -0.000 -0.000 -6.227) 6.227 4.822 ( 0.000 0.000 13.245) 13.245 4.833 ( 0.000 0.000 6.193) 6.193 4.833 ( -0.000 -0.000 6.193) 6.193 5.154 ( 0.000 -0.000 -3.150) 3.150 5.175 ( 0.000 0.000 1.699) 1.699 5.400 ( -0.000 0.000 -2.232) 2.232 5.400 ( 0.000 -0.000 -2.232) 2.232 6.352 ( 0.000 0.000 -12.503) 12.503 12.698 ( -0.000 0.000 1.903) 1.903 12.698 ( 0.000 -0.000 1.903) 1.903 12.753 ( -0.000 0.000 1.231) 1.231 12.876 ( 0.000 -0.000 -1.627) 1.627 12.876 ( -0.000 0.000 -1.627) 1.627 12.927 ( 0.000 -0.000 -2.716) 2.716 13.004 ( 0.000 -0.000 1.188) 1.188 13.012 ( 0.000 -0.000 -0.018) 0.018 13.012 ( 0.000 0.000 -0.018) 0.018 13.028 ( 0.000 -0.000 -0.473) 0.473 13.028 ( 0.000 0.000 -0.473) 0.473 13.095 ( 0.000 -0.000 -0.187) 0.187 17.329 ( -0.000 0.000 -0.278) 0.278 17.329 ( 0.000 0.000 -0.278) 0.278 17.340 ( 0.000 0.000 -0.943) 0.943 17.340 ( 0.000 0.000 -0.943) 0.943 17.594 ( 0.000 0.000 0.988) 0.988 17.627 ( 0.000 -0.000 1.203) 1.203 17.730 ( 0.000 0.000 -0.105) 0.105 17.730 ( 0.000 0.000 -0.105) 0.105 17.737 ( 0.000 0.000 -0.559) 0.559 17.737 ( 0.000 0.000 -0.559) 0.559 17.832 ( 0.000 -0.000 -0.283) 0.283 17.874 ( 0.000 0.000 -0.123) 0.123 17.924 ( 0.000 -0.000 0.496) 0.496 17.972 ( 0.000 -0.000 -0.127) 0.127 18.012 ( 0.000 -0.000 0.654) 0.654 18.012 ( -0.000 0.000 0.654) 0.654 18.044 ( -0.000 0.000 -0.283) 0.283 18.044 ( 0.000 -0.000 -0.283) 0.283 27.309 ( 0.000 0.000 -0.044) 0.044 27.309 ( -0.000 -0.000 -0.044) 0.044 27.333 ( -0.000 0.000 1.870) 1.870 27.342 ( 0.000 0.000 -0.316) 0.316 27.342 ( 0.000 -0.000 -0.316) 0.316 27.691 ( -0.000 0.000 -4.690) 4.690 28.556 ( -0.000 0.000 -0.257) 0.257 28.556 ( 0.000 0.000 -0.257) 0.257 28.760 ( 0.000 0.000 -3.598) 3.598 28.760 ( -0.000 0.000 -3.598) 3.598 28.824 ( 0.000 0.000 1.378) 1.378 29.564 ( 0.000 0.000 -14.207) 14.207 29.801 ( 0.000 -0.000 7.258) 7.258 29.801 ( 0.000 0.000 7.258) 7.258 30.060 ( 0.000 0.000 1.598) 1.598 30.060 ( 0.000 0.000 1.598) 1.598 32.716 ( 0.000 -0.000 17.259) 17.259 33.464 ( 0.000 0.000 0.853) 0.853 35.806 ( -0.000 0.000 0.655) 0.655 35.806 ( 0.000 0.000 0.655) 0.655 35.969 ( 0.000 0.000 -2.365) 2.365 35.969 ( 0.000 0.000 -2.365) 2.365 36.147 ( 0.000 0.000 1.279) 1.279 36.846 ( 0.000 0.000 -10.911) 10.911 ======================= Grid point 87 (18/40) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( -1.784 -1.600 21.316) 21.450 0.988 ( 0.167 0.834 21.078) 21.095 1.493 ( 2.593 -0.255 1.348) 2.934 1.563 ( 5.175 4.870 1.285) 7.222 1.805 ( -0.007 -1.115 7.969) 8.046 1.908 ( -1.723 1.808 0.573) 2.562 1.968 ( 6.865 1.418 1.191) 7.110 2.055 ( 8.989 5.669 27.229) 29.229 2.294 ( -3.706 -0.710 7.030) 7.979 2.338 ( -2.351 -3.142 3.446) 5.223 2.571 ( 2.220 2.337 13.346) 13.730 2.710 ( -1.773 -1.776 -8.345) 8.714 2.785 ( -0.438 -2.005 2.014) 2.876 2.809 ( -1.341 1.313 1.871) 2.650 2.870 ( 2.558 1.400 -6.113) 6.773 2.934 ( 4.563 2.536 -7.286) 8.963 3.282 ( -5.604 -4.593 2.516) 7.670 3.306 ( -4.332 0.097 -0.764) 4.400 3.371 ( -1.201 -5.287 -1.312) 5.578 3.415 ( -3.190 2.411 -2.332) 4.629 3.568 ( 4.236 1.312 -2.475) 5.078 3.592 ( -1.589 -0.840 7.459) 7.672 3.793 ( -3.082 -1.798 0.937) 3.689 3.807 ( -3.420 -2.567 2.210) 4.814 3.896 ( -0.361 -0.048 -13.674) 13.679 3.930 ( 0.983 1.653 -13.321) 13.459 3.997 ( 1.713 1.052 2.059) 2.877 4.052 ( -0.825 -0.462 -1.142) 1.482 4.125 ( 0.749 -0.096 1.869) 2.016 4.198 ( 1.796 0.973 -2.318) 3.090 4.277 ( 3.254 1.041 -1.955) 3.936 4.349 ( -1.262 -0.023 -6.716) 6.833 4.579 ( -5.717 -1.680 -2.858) 6.609 4.646 ( 2.246 -0.310 -4.993) 5.483 4.739 ( -5.978 -2.930 2.719) 7.191 4.805 ( -0.538 -3.013 9.821) 10.287 4.852 ( -0.127 2.420 4.613) 5.211 5.177 ( 1.467 0.914 -1.639) 2.382 5.236 ( 5.038 2.676 2.231) 6.126 5.399 ( 0.528 -1.263 -1.951) 2.383 5.423 ( 1.238 2.272 -3.813) 4.608 6.242 ( -8.361 -4.836 -7.690) 12.346 12.690 ( -0.627 -0.359 1.952) 2.081 12.702 ( 0.234 0.130 1.966) 1.985 12.746 ( -0.313 -0.179 1.705) 1.743 12.874 ( -0.284 -0.129 -1.191) 1.231 12.882 ( 0.501 0.245 -1.653) 1.744 12.933 ( 0.384 0.236 -2.636) 2.675 12.990 ( -0.563 -0.311 0.271) 0.698 13.005 ( -0.478 -0.321 -0.047) 0.578 13.019 ( 0.161 0.115 0.287) 0.349 13.032 ( 0.240 0.147 -0.469) 0.547 13.034 ( 0.414 0.235 -0.386) 0.613 13.090 ( -0.387 -0.224 -0.303) 0.540 17.298 ( -2.559 -1.608 -1.088) 3.212 17.304 ( -1.870 -0.895 -0.385) 2.108 17.330 ( -0.027 -0.049 -0.324) 0.329 17.340 ( -0.020 -0.034 -1.116) 1.117 17.595 ( -1.157 -0.680 -0.163) 1.352 17.610 ( 0.956 0.562 0.437) 1.192 17.732 ( 0.262 -0.320 -0.504) 0.652 17.739 ( 0.065 0.603 -0.614) 0.863 17.755 ( 1.343 0.786 -0.155) 1.563 17.782 ( 2.001 1.074 -0.266) 2.287 17.869 ( 2.534 1.629 0.920) 3.150 17.875 ( 0.430 0.075 -0.027) 0.437 17.917 ( -0.772 -0.343 0.430) 0.948 17.946 ( -1.380 -1.068 0.326) 1.775 17.999 ( -0.404 0.466 0.774) 0.990 18.004 ( -0.412 -0.751 0.708) 1.111 18.064 ( 1.384 0.120 -0.615) 1.519 18.066 ( 0.829 1.129 -0.588) 1.519 27.277 ( -1.256 -0.761 1.211) 1.904 27.316 ( 0.607 0.342 0.084) 0.702 27.331 ( -1.002 -0.295 -0.086) 1.048 27.356 ( 1.235 0.302 -0.717) 1.460 27.381 ( 2.493 1.612 0.084) 2.970 27.664 ( -2.141 -1.237 -4.471) 5.109 28.562 ( 0.574 0.355 -0.239) 0.716 28.609 ( 3.934 2.226 -0.923) 4.613 28.744 ( -2.555 0.481 -3.021) 3.986 28.755 ( -0.179 -2.181 -2.218) 3.115 28.811 ( 0.636 0.481 0.017) 0.798 29.500 ( -5.621 -3.283 -12.906) 14.454 29.737 ( -4.028 -1.418 8.436) 9.455 29.798 ( 0.283 -0.764 7.572) 7.616 30.099 ( 3.324 0.687 1.013) 3.543 30.106 ( 2.092 2.533 0.893) 3.405 32.718 ( 0.049 0.007 17.259) 17.259 33.168 ( -18.827 -10.855 15.025) 26.420 35.789 ( -0.988 -1.192 0.861) 1.772 35.818 ( 0.796 1.305 1.288) 1.999 35.975 ( 0.612 -0.023 -2.578) 2.650 36.119 ( 3.688 2.409 -4.535) 6.323 36.171 ( 6.977 3.900 -4.515) 9.180 36.826 ( -1.701 -0.982 -11.052) 11.226 ======================= Grid point 88 (19/40) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 3.041 0.204 14.150) 14.474 1.065 ( 6.171 5.803 14.501) 16.793 1.539 ( -0.376 0.700 4.484) 4.554 1.607 ( -1.851 -4.993 1.270) 5.474 1.818 ( 1.616 0.258 1.957) 2.552 1.909 ( -0.620 5.739 1.139) 5.884 2.041 ( 0.011 -1.132 3.251) 3.443 2.197 ( 3.541 1.841 2.951) 4.964 2.239 ( -0.930 -5.668 0.763) 5.794 2.401 ( 8.462 7.317 20.889) 23.696 2.572 ( -3.379 1.682 7.519) 8.413 2.703 ( 0.090 -1.323 9.756) 9.846 2.777 ( -2.305 0.283 4.141) 4.748 2.794 ( 4.735 -1.461 -0.806) 5.020 2.967 ( 3.385 3.931 -2.397) 5.714 3.027 ( 2.739 1.364 -5.623) 6.402 3.145 ( -3.378 -3.899 3.618) 6.301 3.248 ( -4.531 1.244 -2.390) 5.272 3.288 ( -0.892 -4.915 0.903) 5.077 3.382 ( -2.493 2.752 -3.217) 4.913 3.535 ( -1.874 -2.660 2.838) 4.318 3.605 ( -0.875 -0.876 0.453) 1.319 3.669 ( -4.294 -4.529 -2.547) 6.740 3.788 ( 2.284 1.493 -1.140) 2.957 3.903 ( -0.288 1.666 -9.217) 9.371 3.953 ( -1.263 1.748 -4.790) 5.253 4.019 ( -0.639 -1.603 0.253) 1.744 4.035 ( -0.434 0.676 1.060) 1.330 4.157 ( 0.568 -6.783 -0.126) 6.808 4.183 ( -2.412 0.764 -2.835) 3.799 4.248 ( 2.193 0.777 -2.077) 3.119 4.368 ( -4.461 3.089 -6.432) 8.415 4.519 ( 2.906 -0.048 -2.292) 3.701 4.629 ( -3.336 -2.163 -1.507) 4.252 4.707 ( 3.849 -1.338 -0.721) 4.138 4.766 ( -1.173 -0.065 5.397) 5.524 4.848 ( -2.561 1.373 0.151) 2.910 5.204 ( 0.456 0.559 1.324) 1.508 5.353 ( 2.621 3.372 2.119) 4.768 5.395 ( 2.471 -4.423 -1.511) 5.287 5.520 ( 5.780 6.672 -4.916) 10.104 6.007 ( -10.913 -6.505 -2.919) 13.036 12.675 ( -0.559 -0.309 2.079) 2.174 12.704 ( -0.047 -0.058 2.067) 2.069 12.749 ( 0.465 0.287 2.168) 2.236 12.864 ( -0.460 -0.205 -0.490) 0.703 12.895 ( 0.641 0.213 -1.602) 1.739 12.940 ( 0.014 0.207 -2.386) 2.395 12.979 ( -0.407 -0.351 -0.522) 0.749 12.995 ( -0.268 -0.209 -0.152) 0.372 13.021 ( 0.021 0.095 0.275) 0.292 13.040 ( 0.471 0.215 -0.694) 0.866 13.044 ( 0.382 0.265 -0.478) 0.667 13.077 ( -0.696 -0.407 -0.541) 0.971 17.245 ( -1.612 -1.002 -1.907) 2.691 17.263 ( -1.494 -0.678 -0.723) 1.793 17.329 ( 0.123 -0.176 -0.223) 0.310 17.338 ( -0.165 0.023 -1.358) 1.368 17.577 ( -0.416 -0.236 -1.475) 1.550 17.634 ( 0.820 0.472 -0.306) 0.995 17.731 ( 0.082 -0.130 -1.196) 1.206 17.750 ( 0.351 0.353 -0.675) 0.839 17.788 ( 1.141 0.953 0.352) 1.528 17.809 ( 0.741 0.255 0.594) 0.984 17.867 ( -0.528 0.091 -0.381) 0.657 17.892 ( -1.300 -0.393 0.435) 1.427 17.921 ( -0.225 -0.190 1.666) 1.692 17.928 ( 1.403 -0.511 2.188) 2.649 17.990 ( -0.529 0.525 0.918) 1.182 18.019 ( 1.408 0.521 0.679) 1.648 18.079 ( 0.542 -0.285 -1.169) 1.319 18.087 ( 0.316 0.789 -0.975) 1.293 27.261 ( -0.031 -0.149 1.350) 1.359 27.304 ( -1.336 -0.569 0.366) 1.498 27.333 ( 0.575 0.558 0.286) 0.850 27.381 ( 1.098 0.145 -1.073) 1.541 27.445 ( 2.860 1.863 -1.416) 3.695 27.600 ( -3.120 -1.820 -3.943) 5.347 28.585 ( 1.382 0.669 -0.413) 1.590 28.671 ( -2.186 0.522 1.013) 2.465 28.697 ( 0.521 -1.302 -1.765) 2.254 28.744 ( 0.676 0.880 -2.721) 2.939 28.881 ( 5.493 2.174 -3.633) 6.936 29.318 ( -9.078 -4.807 -8.432) 13.289 29.675 ( -2.259 0.182 7.545) 7.878 29.797 ( 0.752 -1.281 7.854) 7.994 30.149 ( 2.633 -1.966 0.972) 3.427 30.170 ( 0.851 4.281 0.341) 4.378 32.693 ( -3.382 -2.461 20.632) 21.051 32.827 ( -7.206 -3.707 20.612) 22.148 35.758 ( -0.870 -1.134 1.237) 1.890 35.852 ( 0.725 1.935 2.893) 3.555 35.986 ( 0.997 -0.723 -2.854) 3.109 36.122 ( -0.756 0.000 -2.624) 2.731 36.379 ( 7.107 4.078 -11.284) 13.945 36.772 ( -2.590 -1.492 -11.678) 12.055 ======================= Grid point 89 (20/40) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( 0.000 0.000 11.149) 11.149 1.306 ( 0.000 0.000 3.322) 3.322 1.327 ( -0.000 -0.000 9.697) 9.697 1.623 ( 0.000 0.000 7.644) 7.644 1.807 ( 0.000 0.000 -5.095) 5.095 1.955 ( 0.000 0.000 5.272) 5.272 2.078 ( 0.000 -0.000 3.038) 3.038 2.124 ( 0.000 0.000 -4.170) 4.170 2.285 ( 0.000 0.000 -1.413) 1.413 2.510 ( 0.000 0.000 2.075) 2.075 2.597 ( 0.000 0.000 22.287) 22.287 2.653 ( 0.000 0.000 19.859) 19.859 2.755 ( 0.000 -0.000 6.849) 6.849 2.868 ( -0.000 0.000 -2.135) 2.135 2.982 ( 0.000 0.000 4.562) 4.562 3.055 ( 0.000 0.000 -5.331) 5.331 3.131 ( -0.000 -0.000 -2.361) 2.361 3.188 ( 0.000 0.000 0.083) 0.083 3.261 ( 0.000 0.000 3.473) 3.473 3.380 ( 0.000 0.000 -2.385) 2.385 3.499 ( 0.000 0.000 -2.623) 2.623 3.576 ( -0.000 -0.000 1.154) 1.154 3.605 ( 0.000 0.000 -3.634) 3.634 3.879 ( -0.000 0.000 -0.114) 0.114 3.889 ( 0.000 -0.000 -7.367) 7.367 3.918 ( 0.000 0.000 -6.855) 6.855 4.002 ( 0.000 -0.000 1.310) 1.310 4.018 ( 0.000 0.000 2.247) 2.247 4.076 ( 0.000 0.000 -0.290) 0.290 4.238 ( 0.000 0.000 -3.591) 3.591 4.273 ( 0.000 0.000 -1.272) 1.272 4.316 ( 0.000 0.000 -7.507) 7.507 4.564 ( 0.000 -0.000 -4.218) 4.218 4.588 ( 0.000 0.000 -2.135) 2.135 4.723 ( 0.000 -0.000 9.969) 9.969 4.779 ( -0.000 0.000 -6.452) 6.452 4.813 ( 0.000 0.000 -0.115) 0.115 5.208 ( 0.000 0.000 3.064) 3.064 5.392 ( 0.000 -0.000 -3.370) 3.370 5.393 ( -0.000 0.000 1.968) 1.968 5.734 ( 0.000 0.000 5.015) 5.015 5.755 ( -0.000 -0.000 -10.016) 10.016 12.668 ( 0.000 0.000 2.150) 2.150 12.703 ( 0.000 0.000 2.107) 2.107 12.756 ( 0.000 0.000 2.333) 2.333 12.858 ( 0.000 0.000 -0.268) 0.268 12.904 ( 0.000 0.000 -1.484) 1.484 12.938 ( 0.000 0.000 -2.158) 2.158 12.973 ( 0.000 0.000 -0.850) 0.850 12.991 ( 0.000 0.000 -0.318) 0.318 13.022 ( 0.000 0.000 0.313) 0.313 13.045 ( 0.000 0.000 -0.895) 0.895 13.058 ( -0.000 0.000 0.000) 0.000 13.059 ( 0.000 0.000 -1.233) 1.233 17.225 ( 0.000 0.000 -2.217) 2.217 17.245 ( 0.000 0.000 -0.926) 0.926 17.330 ( 0.000 0.000 -0.059) 0.059 17.336 ( 0.000 0.000 -1.542) 1.542 17.573 ( 0.000 0.000 -1.922) 1.922 17.644 ( 0.000 0.000 -0.704) 0.704 17.732 ( 0.000 0.000 -1.404) 1.404 17.754 ( 0.000 0.000 -0.729) 0.729 17.808 ( 0.000 -0.000 0.198) 0.198 17.813 ( 0.000 0.000 1.096) 1.096 17.869 ( -0.000 -0.000 0.053) 0.053 17.872 ( 0.000 0.000 -0.039) 0.039 17.916 ( 0.000 0.000 2.196) 2.196 17.932 ( 0.000 0.000 2.618) 2.618 17.994 ( 0.000 0.000 1.195) 1.195 18.035 ( 0.000 -0.000 1.028) 1.028 18.082 ( -0.000 0.000 -0.767) 0.767 18.093 ( 0.000 0.000 -1.887) 1.887 27.266 ( 0.000 -0.000 1.082) 1.082 27.283 ( 0.000 0.000 0.828) 0.828 27.342 ( 0.000 0.000 0.399) 0.399 27.393 ( 0.000 0.000 -1.109) 1.109 27.511 ( 0.000 0.000 -2.507) 2.507 27.532 ( 0.000 -0.000 -3.303) 3.303 28.619 ( 0.000 0.000 0.295) 0.295 28.627 ( -0.000 0.000 -0.834) 0.834 28.691 ( 0.000 0.000 0.175) 0.175 28.764 ( 0.000 0.000 -3.064) 3.064 28.993 ( 0.000 0.000 -6.484) 6.484 29.160 ( 0.000 0.000 -4.943) 4.943 29.656 ( 0.000 0.000 6.962) 6.962 29.797 ( 0.000 0.000 8.111) 8.111 30.161 ( 0.000 0.000 1.236) 1.236 30.202 ( 0.000 0.000 0.090) 0.090 32.618 ( 0.000 0.000 25.165) 25.165 32.780 ( 0.000 0.000 16.805) 16.805 35.743 ( 0.000 0.000 1.412) 1.412 35.870 ( 0.000 0.000 3.955) 3.955 35.993 ( 0.000 -0.000 -2.785) 2.785 36.113 ( 0.000 0.000 -4.121) 4.121 36.470 ( 0.000 0.000 -10.385) 10.385 36.731 ( 0.000 0.000 -12.552) 12.552 ======================= Grid point 94 (21/40) ======================= q-point: ( 0.17 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 0.719 3.642 15.963) 16.389 1.038 ( 4.119 3.679 17.665) 18.508 1.497 ( -0.260 1.695 0.575) 1.808 1.688 ( 1.525 3.564 1.229) 4.067 1.767 ( -2.176 -1.912 3.312) 4.400 1.894 ( 3.481 -1.810 3.637) 5.350 2.091 ( -1.163 8.611 -1.549) 8.826 2.129 ( 2.120 -7.130 6.962) 10.188 2.239 ( -1.588 5.404 13.278) 14.423 2.373 ( 3.751 4.642 13.538) 14.796 2.588 ( 4.129 -1.931 7.393) 8.685 2.683 ( -3.654 0.070 -0.162) 3.658 2.733 ( -2.158 -2.581 9.162) 9.761 2.874 ( -0.253 4.367 1.527) 4.633 2.900 ( 4.681 2.165 -6.418) 8.233 3.015 ( 2.473 4.307 -6.168) 7.919 3.185 ( -5.008 -4.620 2.410) 7.227 3.235 ( -0.063 -5.314 2.378) 5.822 3.319 ( -3.063 0.722 -3.472) 4.686 3.405 ( 2.294 -4.648 -4.236) 6.694 3.548 ( -2.800 -1.568 4.828) 5.798 3.607 ( -0.261 0.544 0.067) 0.607 3.708 ( -4.164 -3.151 -1.505) 5.435 3.771 ( -0.046 -1.507 0.544) 1.603 3.911 ( 1.096 0.593 -6.909) 7.021 3.940 ( 1.961 -1.599 -10.471) 10.772 4.009 ( -0.752 -0.741 0.596) 1.212 4.041 ( 0.086 -0.447 0.219) 0.506 4.138 ( -1.401 1.139 1.354) 2.257 4.232 ( 0.541 2.513 -1.768) 3.120 4.271 ( -5.243 0.629 -5.863) 7.890 4.352 ( 6.427 -3.255 -2.982) 7.797 4.534 ( -0.497 -1.885 -3.727) 4.206 4.603 ( -2.862 -0.738 2.224) 3.699 4.728 ( -2.090 0.928 -4.404) 4.962 4.759 ( -0.996 -2.058 3.221) 3.950 4.852 ( 2.105 -1.467 5.283) 5.873 5.200 ( 0.944 1.177 0.197) 1.521 5.339 ( 2.752 2.289 3.815) 5.231 5.384 ( -2.654 4.966 -3.018) 6.388 5.482 ( 4.837 2.487 -5.037) 7.412 6.075 ( -6.198 -10.542 -3.587) 12.744 12.674 ( -0.534 -0.939 2.044) 2.312 12.712 ( 0.338 0.631 2.082) 2.202 12.743 ( 0.049 0.051 2.041) 2.043 12.865 ( -0.306 -0.624 -0.675) 0.969 12.894 ( 0.344 0.814 -1.612) 1.838 12.939 ( 0.261 0.211 -2.435) 2.459 12.979 ( -0.491 -0.751 -0.389) 0.978 13.002 ( -0.113 -0.013 0.040) 0.121 13.017 ( 0.037 -0.112 0.035) 0.123 13.039 ( 0.096 0.439 -0.455) 0.639 13.040 ( 0.348 0.336 -0.489) 0.688 13.081 ( -0.355 -0.609 -0.479) 0.852 17.254 ( -1.265 -2.090 -1.627) 2.935 17.276 ( -0.812 -1.728 -0.663) 2.021 17.326 ( -0.140 0.079 -0.500) 0.525 17.341 ( -0.039 -0.145 -1.194) 1.203 17.587 ( -0.131 -0.222 -1.197) 1.224 17.621 ( 0.317 0.542 -0.054) 0.630 17.729 ( -0.161 -0.000 -0.952) 0.966 17.750 ( 0.494 0.575 -0.752) 1.068 17.781 ( 1.076 1.491 0.250) 1.856 17.806 ( 0.472 0.998 0.318) 1.149 17.868 ( -0.106 -0.697 -0.267) 0.754 17.901 ( -0.054 -0.955 0.751) 1.216 17.910 ( 0.135 1.064 1.546) 1.882 17.939 ( -0.954 0.556 1.492) 1.856 17.972 ( 0.396 -0.900 0.996) 1.399 18.028 ( 0.719 1.219 0.326) 1.452 18.068 ( -0.016 0.551 -0.940) 1.089 18.087 ( 0.564 0.518 -0.864) 1.154 27.261 ( -0.391 -0.503 1.379) 1.519 27.307 ( -0.456 -1.024 0.367) 1.180 27.337 ( 0.629 0.514 0.069) 0.815 27.378 ( 0.410 1.845 -1.188) 2.232 27.422 ( 1.549 2.165 -0.820) 2.786 27.619 ( -1.724 -2.969 -4.120) 5.363 28.582 ( 0.874 1.580 -0.411) 1.852 28.653 ( 0.216 0.082 0.180) 0.293 28.716 ( 0.780 0.156 -1.207) 1.446 28.775 ( 0.185 0.370 -3.782) 3.804 28.816 ( 0.459 2.648 -1.815) 3.243 29.386 ( -4.369 -7.916 -11.876) 14.926 29.651 ( -1.713 -4.790 11.250) 12.346 29.824 ( 0.044 2.266 6.611) 6.989 30.071 ( -1.158 -1.676 2.466) 3.199 30.221 ( 3.952 5.943 -1.123) 7.225 32.718 ( -0.389 -0.080 17.441) 17.446 32.876 ( -7.636 -13.745 22.723) 27.633 35.780 ( -1.373 0.100 0.882) 1.635 35.827 ( 2.173 -0.217 2.006) 2.965 35.954 ( -1.884 -1.442 -0.921) 2.545 36.183 ( 1.880 2.819 -2.423) 4.166 36.303 ( 4.222 7.431 -12.033) 14.759 36.788 ( -1.471 -2.551 -11.442) 11.815 ======================= Grid point 95 (22/40) ======================= q-point: ( 0.33 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( 0.575 5.534 12.521) 13.702 1.214 ( 8.946 7.570 10.370) 15.648 1.478 ( -12.105 -6.396 2.159) 13.860 1.575 ( 4.132 3.177 -1.034) 5.314 1.822 ( -1.935 -0.420 2.537) 3.218 1.910 ( 3.040 -6.363 3.647) 7.940 2.018 ( 0.349 -4.524 3.910) 5.990 2.190 ( -0.150 8.396 -2.867) 8.873 2.282 ( 0.561 3.064 3.188) 4.457 2.522 ( 3.548 1.281 9.314) 10.049 2.588 ( -2.955 -0.352 6.522) 7.169 2.662 ( 5.275 -3.082 14.071) 15.340 2.682 ( -1.933 -2.234 17.184) 17.436 2.882 ( -0.806 4.129 2.187) 4.741 3.023 ( 3.878 1.265 -5.205) 6.613 3.052 ( -5.079 0.391 1.858) 5.422 3.097 ( 2.279 0.732 -4.297) 4.918 3.221 ( 1.626 -0.888 -0.221) 1.866 3.268 ( -3.873 0.003 0.643) 3.926 3.381 ( 0.660 -4.062 -4.824) 6.341 3.492 ( -1.989 0.876 1.705) 2.763 3.575 ( -0.554 -2.259 0.628) 2.409 3.649 ( -2.510 2.844 -2.557) 4.575 3.795 ( 3.677 -1.826 -4.662) 6.212 3.925 ( -1.760 -0.660 -4.502) 4.878 3.927 ( -0.262 -2.045 -4.090) 4.580 3.979 ( 0.756 -2.000 2.179) 3.053 4.001 ( -0.426 -2.689 2.233) 3.521 4.117 ( -2.549 3.874 -2.414) 5.228 4.246 ( -0.770 2.115 -4.033) 4.619 4.286 ( 1.750 2.274 -2.420) 3.753 4.384 ( -2.897 -0.930 -4.440) 5.382 4.476 ( 2.266 -2.703 -2.974) 4.614 4.622 ( -1.311 1.967 -0.885) 2.524 4.662 ( 1.897 -2.894 0.593) 3.510 4.781 ( 0.964 -0.774 0.266) 1.265 4.846 ( -1.545 0.069 -1.197) 1.955 5.223 ( -0.216 1.298 2.481) 2.809 5.313 ( 0.610 -3.282 0.941) 3.468 5.477 ( -0.040 7.931 -0.336) 7.939 5.629 ( 8.488 3.591 -4.090) 10.083 5.837 ( -8.781 -9.328 -2.082) 12.979 12.659 ( -0.008 -0.797 2.158) 2.301 12.719 ( -0.544 1.175 2.159) 2.517 12.750 ( 0.556 -0.178 2.290) 2.363 12.854 ( -0.076 -0.561 -0.377) 0.680 12.909 ( 0.214 1.012 -1.523) 1.841 12.941 ( -0.269 -0.214 -2.124) 2.152 12.962 ( 0.096 -1.002 -0.639) 1.192 13.001 ( -0.366 0.605 -0.143) 0.722 13.019 ( 0.246 -0.217 -0.082) 0.338 13.046 ( 0.102 0.286 -0.935) 0.983 13.050 ( 0.527 0.323 -0.465) 0.774 13.066 ( -0.603 -0.610 -0.632) 1.066 17.223 ( -0.396 -0.929 -2.166) 2.390 17.251 ( -0.596 -0.488 -0.934) 1.210 17.327 ( 0.170 0.091 -0.426) 0.468 17.337 ( -0.120 -0.223 -1.411) 1.433 17.584 ( -0.556 0.856 -1.687) 1.971 17.629 ( 0.758 -0.836 -0.763) 1.362 17.732 ( 0.100 0.427 -1.078) 1.164 17.757 ( -0.003 -0.057 -1.008) 1.010 17.810 ( 0.299 0.542 0.123) 0.631 17.818 ( 0.088 1.205 1.072) 1.616 17.866 ( 0.663 -0.359 -0.188) 0.777 17.878 ( -1.277 -1.045 0.072) 1.652 17.914 ( 0.333 0.434 2.257) 2.322 17.931 ( -0.346 0.211 3.078) 3.104 17.978 ( 0.635 -0.925 1.302) 1.719 18.050 ( 0.011 1.635 0.427) 1.690 18.076 ( 0.381 -0.010 -1.226) 1.284 18.092 ( 0.034 -0.336 -1.196) 1.242 27.258 ( 0.351 0.083 1.207) 1.260 27.285 ( -0.582 -1.067 0.723) 1.414 27.351 ( -0.046 0.745 0.412) 0.852 27.403 ( -0.093 1.966 -1.404) 2.418 27.477 ( 2.828 1.141 -2.100) 3.703 27.551 ( -2.433 -2.827 -3.433) 5.069 28.608 ( 0.207 1.064 -0.002) 1.084 28.663 ( 1.339 0.323 1.711) 2.196 28.696 ( -2.756 0.820 -1.598) 3.290 28.772 ( -0.578 -0.305 -3.359) 3.422 28.924 ( 6.277 3.902 -5.505) 9.216 29.206 ( -6.115 -6.819 -9.314) 13.063 29.598 ( 1.107 -4.631 11.782) 12.707 29.848 ( -1.249 4.366 6.639) 8.044 30.042 ( 2.113 -5.398 3.484) 6.764 30.319 ( -0.778 6.529 -2.390) 6.996 32.654 ( -4.232 -0.582 23.349) 23.737 32.745 ( 1.374 -4.154 18.506) 19.017 35.762 ( -1.234 1.526 1.138) 2.269 35.871 ( 1.960 -0.109 3.577) 4.080 35.901 ( 0.478 -4.889 -0.856) 4.986 36.226 ( -2.959 7.263 -5.479) 9.567 36.421 ( 4.229 -0.315 -10.346) 11.182 36.736 ( -1.259 -1.707 -12.447) 12.627 ======================= Grid point 96 (23/40) ======================= q-point: (-0.50 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( -3.924 2.339 13.879) 14.612 1.184 ( -12.071 -3.343 6.470) 14.098 1.455 ( 7.476 4.861 4.866) 10.159 1.712 ( -0.934 -6.752 -3.797) 7.802 1.713 ( 3.491 6.038 2.919) 7.561 1.906 ( -0.412 -3.385 6.948) 7.740 2.000 ( 2.962 -1.010 2.452) 3.976 2.254 ( -3.055 -1.667 -1.096) 3.649 2.281 ( -2.216 4.866 -0.869) 5.418 2.470 ( -2.396 -1.356 6.525) 7.082 2.580 ( -4.182 0.707 21.566) 21.979 2.658 ( 4.255 -3.121 3.131) 6.136 2.704 ( 1.842 -0.936 19.044) 19.156 2.930 ( 0.970 0.849 -0.492) 1.380 2.958 ( -5.310 1.007 0.463) 5.424 3.070 ( -0.983 1.096 -5.020) 5.231 3.130 ( 1.866 -1.773 -1.218) 2.848 3.183 ( -1.513 0.457 0.950) 1.844 3.290 ( 2.967 3.102 -0.768) 4.361 3.351 ( 0.063 -2.733 -4.158) 4.976 3.514 ( 1.798 1.709 3.041) 3.925 3.568 ( 2.045 -0.850 1.086) 2.467 3.670 ( 0.480 3.671 -3.447) 5.059 3.785 ( -0.415 -4.580 -8.365) 9.546 3.910 ( 0.469 1.102 -0.155) 1.207 3.915 ( -0.421 0.315 -4.233) 4.266 3.982 ( 2.882 -1.679 0.274) 3.347 4.009 ( 1.750 -1.420 2.331) 3.242 4.158 ( 1.234 3.435 -1.898) 4.114 4.245 ( -0.710 2.888 -1.281) 3.238 4.296 ( -2.098 -0.849 -7.093) 7.445 4.302 ( -2.852 0.594 -2.152) 3.622 4.533 ( 3.523 -2.793 -4.213) 6.161 4.603 ( -1.491 1.985 -2.308) 3.390 4.685 ( 3.253 -3.202 3.072) 5.502 4.776 ( 0.088 -1.404 -0.375) 1.456 4.828 ( -1.295 2.505 -0.825) 2.938 5.219 ( -1.168 0.803 2.341) 2.737 5.320 ( 2.611 -2.081 1.527) 3.672 5.512 ( -3.751 6.058 -3.662) 8.011 5.588 ( -9.346 -7.199 -0.761) 11.822 5.846 ( 11.814 2.346 -2.767) 12.358 12.659 ( 0.688 -0.388 2.155) 2.295 12.720 ( -0.726 1.063 2.180) 2.531 12.750 ( -0.139 -0.577 2.269) 2.345 12.854 ( 0.491 -0.202 -0.385) 0.656 12.911 ( -0.953 0.281 -1.508) 1.806 12.936 ( 0.275 0.129 -1.915) 1.939 12.965 ( 0.887 -0.577 -0.839) 1.350 13.001 ( -0.310 0.652 -0.324) 0.791 13.018 ( 0.004 -0.334 0.097) 0.348 13.046 ( -0.238 0.075 -0.763) 0.803 13.050 ( -0.596 -0.317 -0.649) 0.937 13.066 ( 0.834 0.214 -0.630) 1.067 17.223 ( 1.033 -0.135 -2.136) 2.376 17.249 ( 0.614 0.306 -0.896) 1.129 17.330 ( -0.060 -0.206 -0.759) 0.789 17.335 ( 0.237 0.070 -1.158) 1.184 17.584 ( -0.467 0.913 -1.613) 1.911 17.629 ( 0.345 -1.075 -0.824) 1.398 17.733 ( -0.353 0.109 -1.139) 1.198 17.756 ( 0.003 -0.031 -0.889) 0.890 17.805 ( -0.908 0.296 0.166) 0.970 17.826 ( -1.073 0.303 1.166) 1.613 17.854 ( 0.276 -0.315 -0.083) 0.427 17.881 ( 0.856 0.305 0.155) 0.922 17.920 ( -0.088 -0.125 2.445) 2.450 17.938 ( 0.698 0.227 2.484) 2.590 17.971 ( -0.119 -0.890 1.356) 1.626 18.052 ( -1.393 0.656 0.307) 1.570 18.078 ( 0.095 -0.332 -0.952) 1.013 18.089 ( 0.048 -0.134 -1.380) 1.387 27.260 ( -0.201 -0.353 1.213) 1.280 27.283 ( 1.128 0.080 0.710) 1.335 27.349 ( -0.787 0.454 0.448) 1.013 27.407 ( -1.313 1.052 -1.458) 2.226 27.474 ( -2.488 -1.880 -2.077) 3.747 27.551 ( 3.613 0.644 -3.430) 5.023 28.622 ( -0.375 -0.605 -0.139) 0.725 28.632 ( -1.639 1.289 0.762) 2.220 28.731 ( 1.889 2.809 -0.849) 3.490 28.747 ( -1.342 -1.072 -2.352) 2.912 28.944 ( -5.860 -3.902 -6.663) 9.693 29.194 ( 9.004 2.384 -8.806) 12.818 29.594 ( 2.871 -2.984 12.075) 12.765 29.856 ( -2.395 2.998 6.130) 7.232 30.042 ( 3.800 -4.746 3.617) 7.074 30.315 ( -5.649 4.146 -2.286) 7.370 32.663 ( 3.269 3.847 23.220) 23.762 32.737 ( 2.304 -3.757 18.594) 19.109 35.770 ( -0.230 2.209 0.895) 2.394 35.843 ( -0.960 -2.182 2.518) 3.467 35.922 ( 3.712 -2.878 0.545) 4.729 36.225 ( -4.943 6.259 -5.625) 9.760 36.422 ( -1.825 -3.813 -10.297) 11.131 36.736 ( 2.106 0.239 -12.449) 12.628 ======================= Grid point 101 (24/40) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( -0.000 -0.000 16.287) 16.287 1.354 ( -2.862 -5.724 1.606) 6.598 1.354 ( 2.862 5.724 1.606) 6.598 1.630 ( -0.000 -0.000 -2.488) 2.488 1.802 ( -1.576 -3.152 2.125) 4.115 1.802 ( 1.576 3.152 2.125) 4.115 1.981 ( 0.000 0.000 10.220) 10.220 2.276 ( -0.000 -0.000 0.020) 0.020 2.416 ( -3.539 -7.078 -1.710) 8.097 2.416 ( 3.539 7.078 -1.710) 8.097 2.570 ( -0.000 -0.000 5.475) 5.475 2.659 ( -0.945 -1.889 23.582) 23.677 2.659 ( 0.945 1.889 23.582) 23.677 2.917 ( -0.000 -0.000 5.933) 5.933 3.033 ( -0.000 -0.000 -6.217) 6.217 3.091 ( -0.948 -1.895 -2.185) 3.043 3.091 ( 0.948 1.895 -2.185) 3.043 3.234 ( 0.000 0.000 -3.705) 3.705 3.286 ( -1.345 -2.690 -1.630) 3.420 3.286 ( 1.345 2.690 -1.630) 3.420 3.532 ( -0.831 -1.661 2.605) 3.199 3.532 ( 0.831 1.661 2.605) 3.199 3.724 ( -1.641 -3.283 -7.329) 8.197 3.724 ( 1.641 3.283 -7.329) 8.197 3.899 ( -0.000 -0.000 -3.883) 3.883 3.943 ( -0.284 -0.567 2.104) 2.198 3.943 ( 0.284 0.567 2.104) 2.198 3.971 ( 0.000 -0.000 1.927) 1.927 4.216 ( -2.069 -4.137 -2.167) 5.108 4.216 ( 2.069 4.137 -2.167) 5.108 4.284 ( -0.000 -0.000 -4.539) 4.539 4.432 ( -2.077 -4.154 -3.339) 5.720 4.432 ( 2.077 4.154 -3.339) 5.720 4.582 ( -0.000 0.000 -3.432) 3.432 4.716 ( -1.883 -3.766 0.596) 4.253 4.716 ( 1.883 3.766 0.596) 4.253 4.860 ( -0.000 -0.000 -3.225) 3.225 5.258 ( -1.032 -2.063 2.392) 3.323 5.258 ( 1.032 2.063 2.392) 3.323 5.648 ( -2.162 -4.324 4.573) 6.655 5.648 ( 2.162 4.324 4.573) 6.655 5.668 ( 0.000 0.000 -15.327) 15.327 12.650 ( -0.000 -0.000 2.206) 2.206 12.741 ( -0.342 -0.684 2.290) 2.415 12.741 ( 0.342 0.684 2.290) 2.415 12.848 ( -0.000 -0.000 -0.413) 0.413 12.930 ( -0.368 -0.736 -1.666) 1.858 12.930 ( 0.368 0.736 -1.666) 1.858 12.948 ( 0.000 -0.000 -0.666) 0.666 13.013 ( -0.200 -0.401 -0.233) 0.505 13.013 ( 0.200 0.401 -0.233) 0.505 13.052 ( -0.000 0.000 -1.768) 1.768 13.055 ( -0.126 -0.252 -0.249) 0.377 13.055 ( 0.126 0.252 -0.249) 0.377 17.213 ( -0.000 -0.000 -2.247) 2.247 17.246 ( -0.000 -0.000 -1.024) 1.024 17.331 ( -0.107 -0.215 -1.044) 1.071 17.331 ( 0.107 0.215 -1.044) 1.071 17.607 ( -0.553 -1.105 -1.346) 1.828 17.607 ( 0.553 1.105 -1.346) 1.828 17.746 ( -0.357 -0.715 -0.978) 1.263 17.746 ( 0.357 0.715 -0.978) 1.263 17.814 ( -0.000 -0.000 -0.085) 0.085 17.848 ( -0.000 -0.000 1.528) 1.528 17.857 ( -0.242 -0.484 0.006) 0.541 17.857 ( 0.242 0.484 0.006) 0.541 17.928 ( -0.250 -0.500 2.826) 2.880 17.928 ( 0.250 0.500 2.826) 2.880 17.968 ( -0.000 -0.000 1.476) 1.476 18.074 ( -0.232 -0.463 -0.553) 0.757 18.074 ( 0.232 0.463 -0.553) 0.757 18.082 ( 0.000 -0.000 -1.221) 1.221 27.266 ( -0.298 -0.596 0.991) 1.195 27.266 ( 0.298 0.596 0.991) 1.195 27.359 ( -0.000 -0.000 0.594) 0.594 27.435 ( -0.000 -0.000 -1.817) 1.817 27.499 ( -0.762 -1.524 -2.703) 3.195 27.499 ( 0.762 1.524 -2.703) 3.195 28.615 ( -0.000 -0.000 1.463) 1.463 28.698 ( -1.018 -2.035 -0.142) 2.280 28.698 ( 1.018 2.035 -0.142) 2.280 28.747 ( -0.000 -0.000 -3.140) 3.140 29.048 ( -3.285 -6.570 -9.099) 11.694 29.048 ( 3.285 6.570 -9.099) 11.694 29.550 ( -0.000 -0.000 14.983) 14.983 29.939 ( -2.055 -4.110 5.220) 6.955 29.939 ( 2.055 4.110 5.220) 6.955 30.393 ( -0.000 -0.000 -3.558) 3.558 32.674 ( -1.007 -2.014 20.828) 20.950 32.674 ( 1.007 2.014 20.828) 20.950 35.813 ( -1.364 -2.729 0.109) 3.053 35.813 ( 1.364 2.729 0.109) 3.053 35.870 ( -0.000 -0.000 4.691) 4.691 36.362 ( -2.379 -4.758 -8.054) 9.652 36.362 ( 2.379 4.758 -8.054) 9.652 36.716 ( -0.000 -0.000 -13.077) 13.077 ======================= Grid point 129 (25/40) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 0.000 0.000 14.768) 14.768 1.420 ( 0.000 0.000 14.768) 14.768 1.513 ( 0.000 0.000 3.366) 3.366 1.513 ( 0.000 0.000 3.366) 3.366 1.971 ( -0.000 0.000 6.137) 6.137 1.986 ( -0.000 0.000 8.036) 8.036 1.986 ( 0.000 0.000 8.036) 8.036 2.358 ( 0.000 0.000 -4.486) 4.486 2.358 ( 0.000 0.000 -4.486) 4.486 2.382 ( -0.000 0.000 -4.308) 4.308 2.723 ( -0.000 0.000 22.091) 22.091 2.744 ( 0.000 0.000 -1.985) 1.985 2.744 ( 0.000 -0.000 -1.985) 1.985 2.849 ( 0.000 0.000 14.021) 14.021 2.894 ( -0.000 0.000 3.757) 3.757 2.894 ( 0.000 0.000 3.757) 3.757 3.343 ( -0.000 0.000 -6.666) 6.666 3.343 ( 0.000 0.000 -6.666) 6.666 3.362 ( 0.000 0.000 -2.430) 2.430 3.362 ( -0.000 -0.000 -2.430) 2.430 3.437 ( 0.000 0.000 -0.952) 0.952 3.633 ( 0.000 0.000 -5.816) 5.816 3.633 ( 0.000 -0.000 -5.816) 5.816 3.788 ( 0.000 0.000 7.017) 7.017 3.803 ( -0.000 0.000 -6.145) 6.145 3.803 ( 0.000 0.000 -6.145) 6.145 3.928 ( 0.000 0.000 -11.468) 11.468 4.001 ( 0.000 0.000 -1.434) 1.434 4.150 ( -0.000 -0.000 -0.035) 0.035 4.200 ( 0.000 0.000 4.370) 4.370 4.200 ( -0.000 0.000 4.370) 4.370 4.208 ( -0.000 0.000 -4.344) 4.344 4.496 ( 0.000 0.000 -7.516) 7.516 4.496 ( 0.000 0.000 -7.516) 7.516 5.006 ( 0.000 0.000 9.129) 9.129 5.006 ( 0.000 -0.000 9.129) 9.129 5.036 ( 0.000 0.000 4.269) 4.269 5.097 ( 0.000 0.000 -2.037) 2.037 5.298 ( 0.000 0.000 12.639) 12.639 5.326 ( 0.000 0.000 -4.954) 4.954 5.326 ( 0.000 -0.000 -4.954) 4.954 6.035 ( 0.000 0.000 -17.139) 17.139 12.743 ( -0.000 0.000 2.259) 2.259 12.743 ( 0.000 0.000 2.259) 2.259 12.783 ( 0.000 -0.000 1.578) 1.578 12.837 ( 0.000 -0.000 -2.012) 2.012 12.837 ( 0.000 0.000 -2.012) 2.012 12.870 ( 0.000 0.000 -2.568) 2.568 13.011 ( -0.000 0.000 0.007) 0.007 13.011 ( -0.000 0.000 0.007) 0.007 13.019 ( -0.000 0.000 -0.375) 0.375 13.019 ( -0.000 0.000 -0.375) 0.375 13.032 ( 0.000 0.000 1.432) 1.432 13.084 ( -0.000 0.000 -0.808) 0.808 17.324 ( -0.000 0.000 -0.241) 0.241 17.324 ( 0.000 -0.000 -0.241) 0.241 17.325 ( 0.000 0.000 -0.444) 0.444 17.325 ( -0.000 -0.000 -0.444) 0.444 17.622 ( 0.000 -0.000 1.582) 1.582 17.656 ( -0.000 0.000 1.018) 1.018 17.726 ( -0.000 0.000 -0.178) 0.178 17.726 ( 0.000 0.000 -0.178) 0.178 17.728 ( -0.000 0.000 -0.320) 0.320 17.728 ( 0.000 0.000 -0.320) 0.320 17.835 ( 0.000 0.000 1.009) 1.009 17.879 ( 0.000 0.000 0.646) 0.646 17.923 ( -0.000 0.000 -0.619) 0.619 17.948 ( 0.000 0.000 -2.217) 2.217 18.024 ( -0.000 0.000 0.454) 0.454 18.024 ( 0.000 0.000 0.454) 0.454 18.038 ( -0.000 -0.000 -0.286) 0.286 18.038 ( 0.000 0.000 -0.286) 0.286 27.313 ( 0.000 -0.000 0.379) 0.379 27.313 ( 0.000 0.000 0.379) 0.379 27.334 ( 0.000 -0.000 -0.448) 0.448 27.334 ( 0.000 0.000 -0.448) 0.448 27.390 ( -0.000 0.000 3.481) 3.481 27.585 ( -0.000 0.000 -5.199) 5.199 28.566 ( 0.000 -0.000 1.249) 1.249 28.566 ( 0.000 0.000 1.249) 1.249 28.680 ( 0.000 0.000 -3.757) 3.757 28.680 ( 0.000 0.000 -3.757) 3.757 28.885 ( 0.000 -0.000 4.682) 4.682 29.269 ( 0.000 -0.000 -13.047) 13.047 29.944 ( 0.000 0.000 5.879) 5.879 29.944 ( 0.000 -0.000 5.879) 5.879 30.076 ( 0.000 0.000 -0.313) 0.313 30.076 ( -0.000 0.000 -0.313) 0.313 33.066 ( -0.000 -0.000 14.871) 14.871 33.446 ( 0.000 -0.000 -2.985) 2.985 35.827 ( -0.000 0.000 1.374) 1.374 35.827 ( 0.000 0.000 1.374) 1.374 35.915 ( 0.000 0.000 -2.582) 2.582 35.915 ( -0.000 0.000 -2.582) 2.582 36.212 ( 0.000 -0.000 5.177) 5.177 36.599 ( 0.000 0.000 -11.831) 11.831 ======================= Grid point 130 (26/40) ======================= q-point: ( 0.17 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( -3.732 -4.707 13.787) 15.038 1.376 ( -3.784 1.678 15.335) 15.884 1.549 ( 3.171 -0.742 2.518) 4.117 1.606 ( 4.067 3.287 2.195) 5.671 1.924 ( -2.908 -1.713 6.617) 7.428 1.964 ( -1.743 0.746 5.284) 5.613 2.032 ( 4.507 0.985 6.330) 7.833 2.302 ( -6.631 1.031 -3.181) 7.426 2.322 ( -1.120 -5.959 -4.521) 7.564 2.429 ( 3.630 2.777 -5.631) 7.252 2.744 ( -1.876 1.419 1.848) 2.991 2.775 ( 3.379 -1.503 3.041) 4.788 2.816 ( 5.060 1.766 14.015) 15.005 2.842 ( 3.491 4.841 9.029) 10.823 2.893 ( 0.771 -0.200 3.123) 3.223 2.944 ( 2.251 1.166 6.138) 6.641 3.257 ( -4.579 -2.727 -2.280) 5.797 3.303 ( -2.612 -1.046 -4.710) 5.487 3.327 ( 0.008 -3.069 -1.308) 3.336 3.357 ( -2.876 2.086 -3.441) 4.946 3.514 ( 2.926 0.008 -2.344) 3.750 3.608 ( -0.617 -0.500 -5.578) 5.635 3.643 ( 0.757 1.277 -5.695) 5.885 3.760 ( -2.495 -1.813 -4.169) 5.186 3.789 ( -1.084 0.252 6.082) 6.183 3.852 ( 2.266 0.960 -2.641) 3.610 3.975 ( 2.905 1.346 -7.928) 8.550 4.001 ( 1.030 0.925 -2.012) 2.442 4.124 ( -0.029 -0.504 -1.499) 1.582 4.199 ( -1.050 -1.117 -4.310) 4.575 4.212 ( 0.294 1.142 3.640) 3.826 4.258 ( 2.525 1.200 1.510) 3.177 4.473 ( -1.855 -1.038 -6.493) 6.832 4.507 ( 1.199 0.929 -7.296) 7.452 4.843 ( -9.031 -6.320 5.352) 12.253 4.952 ( -6.999 -0.013 2.458) 7.418 4.995 ( -0.117 -3.414 7.723) 8.445 5.173 ( 3.555 2.136 1.741) 4.498 5.302 ( 0.603 0.659 -0.662) 1.112 5.330 ( 1.542 1.054 -3.738) 4.179 5.390 ( 3.203 1.561 6.124) 7.085 6.003 ( -2.905 -1.675 -14.202) 14.593 12.736 ( -0.529 -0.291 2.301) 2.379 12.748 ( 0.320 0.156 2.301) 2.329 12.780 ( -0.002 0.018 1.495) 1.495 12.841 ( 0.215 0.107 -1.817) 1.833 12.844 ( 0.515 0.305 -1.878) 1.971 12.877 ( 0.535 0.312 -2.470) 2.546 12.998 ( -0.820 -0.559 0.402) 1.071 13.006 ( -0.489 -0.080 0.153) 0.519 13.020 ( 0.197 -0.327 -0.488) 0.620 13.023 ( 0.062 0.357 -0.416) 0.552 13.035 ( 0.100 0.061 0.785) 0.794 13.078 ( -0.487 -0.281 -0.823) 0.996 17.287 ( -2.650 -1.508 -0.110) 3.051 17.296 ( -1.978 -1.221 -0.347) 2.350 17.322 ( -0.313 0.245 -0.330) 0.516 17.325 ( 0.177 -0.265 -0.378) 0.494 17.613 ( -1.977 -1.170 1.690) 2.852 17.629 ( 0.462 0.287 1.275) 1.386 17.714 ( -0.950 -0.566 -1.128) 1.580 17.721 ( -0.089 -0.062 -1.203) 1.208 17.753 ( 1.808 1.171 0.067) 2.155 17.770 ( 2.286 1.249 -0.694) 2.696 17.876 ( -0.436 -0.242 0.440) 0.665 17.892 ( 3.697 2.094 1.134) 4.397 17.914 ( -0.756 -0.403 -0.725) 1.122 17.944 ( 0.028 -0.033 -0.650) 0.651 18.013 ( -0.083 -0.882 0.687) 1.121 18.019 ( -0.713 0.687 0.708) 1.217 18.049 ( 0.798 -0.183 -0.781) 1.131 18.053 ( 0.754 0.839 -0.691) 1.323 27.303 ( -0.569 -0.344 1.115) 1.299 27.322 ( 0.775 0.319 0.408) 0.932 27.328 ( -0.568 -0.078 -0.193) 0.605 27.344 ( 0.841 0.370 -0.537) 1.064 27.403 ( 0.937 0.550 2.192) 2.447 27.565 ( -1.522 -0.879 -4.694) 5.013 28.570 ( 0.378 0.210 1.056) 1.142 28.602 ( 2.847 1.677 0.483) 3.339 28.671 ( -0.794 -0.273 -3.393) 3.495 28.690 ( 0.922 0.295 -3.275) 3.415 28.861 ( -1.637 -0.930 4.313) 4.706 29.222 ( -3.890 -2.231 -12.365) 13.153 29.912 ( -2.125 -1.046 7.388) 7.758 29.948 ( 0.443 0.033 6.268) 6.284 30.101 ( 2.213 -0.155 -1.278) 2.560 30.103 ( 1.298 2.220 -1.130) 2.809 33.061 ( -0.381 -0.224 14.167) 14.174 33.339 ( -7.789 -4.494 2.331) 9.289 35.815 ( -0.749 -0.718 1.665) 1.962 35.852 ( 1.862 1.706 1.938) 3.183 35.917 ( 0.328 -0.331 -2.837) 2.875 35.992 ( 5.328 3.259 -5.157) 8.099 36.199 ( -0.989 -0.580 4.531) 4.674 36.577 ( -1.857 -1.072 -11.847) 12.040 ======================= Grid point 131 (27/40) ======================= q-point: ( 0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( -2.876 -3.683 12.330) 13.186 1.352 ( -1.339 4.665 11.472) 12.457 1.604 ( 3.689 -0.752 -2.573) 4.560 1.621 ( -2.359 -5.292 0.473) 5.813 1.889 ( -4.064 2.726 7.472) 8.932 1.961 ( 2.604 2.940 2.680) 4.755 2.100 ( 1.492 -2.837 2.984) 4.380 2.200 ( -2.610 -5.068 -2.664) 6.292 2.260 ( -1.443 3.536 1.695) 4.178 2.519 ( 3.058 1.749 -4.531) 5.739 2.701 ( -1.797 -0.350 5.645) 5.934 2.837 ( 2.337 0.319 1.264) 2.676 2.901 ( 2.955 2.422 0.015) 3.821 2.941 ( 3.265 1.691 1.310) 3.904 2.994 ( 3.879 1.490 5.147) 6.615 3.011 ( 6.354 3.267 12.383) 14.296 3.175 ( -2.604 -0.832 -1.141) 2.962 3.255 ( -1.526 -0.970 -4.059) 4.444 3.284 ( -2.405 -2.487 5.250) 6.287 3.316 ( -2.191 1.308 0.115) 2.554 3.507 ( -0.298 -4.834 -5.559) 7.373 3.593 ( -1.193 0.169 2.031) 2.362 3.681 ( -0.077 5.519 -3.468) 6.518 3.734 ( -2.458 -0.548 0.478) 2.564 3.753 ( 0.945 -0.442 -0.935) 1.401 3.849 ( -0.836 -3.186 -1.811) 3.759 4.022 ( 1.701 -0.549 -1.251) 2.182 4.052 ( 1.455 2.166 -1.003) 2.796 4.126 ( -3.854 -3.127 -3.733) 6.211 4.162 ( 3.036 1.109 -6.057) 6.866 4.223 ( 0.175 -0.164 5.262) 5.267 4.269 ( -2.307 0.363 -0.606) 2.413 4.437 ( 0.076 -0.708 -5.322) 5.369 4.534 ( -1.949 1.724 -7.952) 8.367 4.680 ( -1.004 -3.492 2.436) 4.374 4.834 ( -4.870 -0.488 -2.297) 5.407 4.952 ( -1.047 -2.488 8.489) 8.908 5.247 ( 2.495 0.961 1.354) 2.997 5.291 ( -1.253 0.853 -4.321) 4.580 5.400 ( 1.804 0.694 0.392) 1.972 5.483 ( 6.325 3.363 3.104) 7.807 5.892 ( -6.410 -3.661 -8.429) 11.205 12.724 ( -0.422 -0.210 2.476) 2.521 12.751 ( 0.017 -0.092 2.241) 2.243 12.791 ( 0.716 0.526 1.668) 1.890 12.842 ( -0.109 -0.094 -1.509) 1.516 12.859 ( 0.673 0.337 -1.786) 1.938 12.890 ( 0.354 0.255 -2.262) 2.304 12.977 ( -0.709 -0.573 0.473) 1.027 12.995 ( -0.595 0.011 0.203) 0.628 13.022 ( 0.501 -0.421 -0.674) 0.939 13.028 ( 0.038 0.458 -0.618) 0.770 13.034 ( -0.173 -0.015 0.263) 0.315 13.064 ( -0.629 -0.376 -0.709) 1.020 17.228 ( -1.979 -1.189 -0.001) 2.309 17.248 ( -1.717 -0.944 -0.640) 2.061 17.319 ( -0.196 0.114 -0.324) 0.396 17.326 ( 0.117 -0.161 -0.329) 0.384 17.578 ( -0.949 -0.595 1.523) 1.890 17.642 ( 0.371 0.245 1.050) 1.140 17.694 ( -0.573 -0.311 -2.383) 2.471 17.724 ( 0.253 0.079 -1.797) 1.816 17.796 ( 1.271 1.049 0.438) 1.705 17.814 ( 1.451 0.705 -0.085) 1.616 17.862 ( -0.558 -0.160 0.056) 0.583 17.888 ( -1.115 -0.739 -0.628) 1.478 17.951 ( 0.859 -0.121 1.257) 1.527 17.970 ( 2.108 1.458 1.320) 2.883 18.002 ( -0.113 -0.620 0.381) 0.737 18.025 ( 0.174 1.303 0.254) 1.339 18.058 ( 0.514 -0.308 -0.918) 1.096 18.068 ( 0.116 0.213 -0.916) 0.947 27.294 ( -0.129 -0.192 1.547) 1.564 27.313 ( -0.726 -0.269 0.406) 0.875 27.343 ( 0.795 0.618 0.558) 1.151 27.365 ( 0.945 0.299 -0.574) 1.145 27.429 ( 1.301 0.809 0.089) 1.535 27.520 ( -2.188 -1.265 -3.521) 4.334 28.583 ( 0.866 0.307 0.463) 1.029 28.643 ( -1.988 0.482 -2.077) 2.915 28.677 ( 2.754 0.498 -0.427) 2.831 28.716 ( 1.561 0.276 -1.322) 2.064 28.840 ( 0.527 0.419 0.742) 1.002 29.102 ( -5.871 -3.189 -10.165) 12.164 29.870 ( -1.419 -0.487 9.178) 9.299 29.958 ( 0.619 -0.138 6.952) 6.981 30.131 ( 1.266 -0.228 -2.655) 2.951 30.153 ( 1.425 1.919 -2.016) 3.127 33.050 ( -0.434 -0.344 13.062) 13.074 33.157 ( -6.352 -3.582 9.504) 11.979 35.794 ( -0.659 -0.711 2.159) 2.366 35.904 ( -0.556 2.966 -0.592) 3.075 35.936 ( 4.137 -1.066 0.560) 4.308 36.086 ( 0.009 0.678 -2.174) 2.278 36.204 ( 3.093 1.607 -2.927) 4.551 36.516 ( -3.073 -1.769 -11.916) 12.432 ======================= Grid point 132 (28/40) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 0.000 0.000 10.009) 10.009 1.424 ( 0.000 0.000 5.406) 5.406 1.490 ( 0.000 -0.000 4.374) 4.374 1.647 ( 0.000 0.000 -8.699) 8.699 1.855 ( 0.000 0.000 11.544) 11.544 2.059 ( 0.000 0.000 2.104) 2.104 2.072 ( -0.000 -0.000 -0.950) 0.950 2.115 ( 0.000 0.000 -0.031) 0.031 2.288 ( 0.000 0.000 4.381) 4.381 2.555 ( 0.000 -0.000 -2.607) 2.607 2.687 ( 0.000 0.000 2.939) 2.939 2.850 ( 0.000 0.000 4.911) 4.911 2.963 ( 0.000 0.000 -1.837) 1.837 2.974 ( 0.000 0.000 0.376) 0.376 3.049 ( 0.000 -0.000 2.165) 2.165 3.115 ( 0.000 0.000 0.999) 0.999 3.156 ( 0.000 0.000 7.820) 7.820 3.214 ( 0.000 -0.000 9.984) 9.984 3.241 ( 0.000 -0.000 -7.484) 7.484 3.298 ( 0.000 0.000 1.286) 1.286 3.467 ( 0.000 0.000 -3.977) 3.977 3.590 ( 0.000 -0.000 9.310) 9.310 3.684 ( 0.000 0.000 2.787) 2.787 3.760 ( -0.000 -0.000 -5.500) 5.500 3.761 ( 0.000 0.000 0.210) 0.210 3.783 ( 0.000 0.000 -8.136) 8.136 4.036 ( 0.000 0.000 1.262) 1.262 4.054 ( 0.000 0.000 -0.515) 0.515 4.096 ( 0.000 0.000 -0.197) 0.197 4.178 ( 0.000 0.000 -5.775) 5.775 4.236 ( 0.000 0.000 -0.683) 0.683 4.237 ( -0.000 -0.000 3.297) 3.297 4.447 ( 0.000 -0.000 -7.011) 7.011 4.502 ( -0.000 0.000 -6.621) 6.621 4.681 ( 0.000 0.000 -0.947) 0.947 4.788 ( 0.000 0.000 -2.476) 2.476 4.926 ( 0.000 0.000 8.583) 8.583 5.261 ( 0.000 -0.000 -6.326) 6.326 5.298 ( 0.000 0.000 3.819) 3.819 5.412 ( 0.000 0.000 1.942) 1.942 5.616 ( 0.000 0.000 -3.882) 3.882 5.761 ( -0.000 -0.000 -3.001) 3.001 12.719 ( 0.000 0.000 2.587) 2.587 12.751 ( 0.000 -0.000 2.214) 2.214 12.803 ( 0.000 0.000 1.949) 1.949 12.839 ( 0.000 0.000 -1.588) 1.588 12.869 ( 0.000 -0.000 -1.809) 1.809 12.893 ( 0.000 0.000 -2.016) 2.016 12.967 ( 0.000 0.000 0.425) 0.425 12.989 ( 0.000 0.000 0.128) 0.128 13.027 ( 0.000 0.000 -0.841) 0.841 13.030 ( 0.000 0.000 -0.730) 0.730 13.032 ( 0.000 -0.000 -0.104) 0.104 13.054 ( 0.000 0.000 -0.375) 0.375 17.203 ( 0.000 0.000 -0.092) 0.092 17.227 ( 0.000 0.000 -0.789) 0.789 17.318 ( 0.000 0.000 -0.309) 0.309 17.326 ( 0.000 0.000 -0.306) 0.306 17.567 ( 0.000 0.000 1.352) 1.352 17.646 ( 0.000 0.000 0.930) 0.930 17.688 ( 0.000 0.000 -2.819) 2.819 17.727 ( 0.000 0.000 -1.889) 1.889 17.812 ( 0.000 0.000 0.428) 0.428 17.829 ( 0.000 0.000 0.447) 0.447 17.864 ( -0.000 -0.000 -0.504) 0.504 17.867 ( 0.000 0.000 -0.236) 0.236 17.962 ( 0.000 0.000 2.001) 2.001 17.982 ( -0.000 0.000 1.932) 1.932 18.011 ( -0.000 0.000 0.584) 0.584 18.037 ( 0.000 -0.000 -1.129) 1.129 18.062 ( -0.000 -0.000 -0.743) 0.743 18.065 ( 0.000 0.000 -0.897) 0.897 27.294 ( 0.000 0.000 1.364) 1.364 27.303 ( 0.000 0.000 0.925) 0.925 27.355 ( 0.000 0.000 0.716) 0.716 27.376 ( 0.000 0.000 -0.516) 0.516 27.465 ( 0.000 0.000 -1.707) 1.707 27.473 ( 0.000 0.000 -2.196) 2.196 28.604 ( 0.000 0.000 -0.531) 0.531 28.614 ( -0.000 0.000 -0.611) 0.611 28.702 ( 0.000 0.000 0.461) 0.461 28.733 ( 0.000 0.000 -0.172) 0.172 28.878 ( 0.000 0.000 -3.850) 3.850 29.003 ( 0.000 0.000 -7.904) 7.904 29.855 ( 0.000 0.000 9.773) 9.773 29.963 ( 0.000 0.000 7.271) 7.271 30.140 ( 0.000 0.000 -3.023) 3.023 30.177 ( 0.000 0.000 -2.459) 2.459 33.041 ( 0.000 0.000 13.912) 13.912 33.082 ( 0.000 0.000 10.604) 10.604 35.783 ( 0.000 0.000 2.385) 2.385 35.909 ( 0.000 -0.000 -2.652) 2.652 35.997 ( 0.000 0.000 5.319) 5.319 36.053 ( 0.000 0.000 -1.193) 1.193 36.269 ( 0.000 0.000 -7.557) 7.557 36.465 ( 0.000 0.000 -12.126) 12.126 ======================= Grid point 137 (29/40) ======================= q-point: ( 0.17 0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( -4.096 -1.665 14.269) 14.938 1.358 ( 4.939 -3.991 10.451) 12.229 1.527 ( -3.516 1.837 2.178) 4.526 1.680 ( -2.291 -0.123 -1.664) 2.834 1.899 ( 3.673 -0.282 6.973) 7.886 1.959 ( 1.728 -0.471 3.295) 3.750 2.105 ( -3.096 5.854 4.001) 7.737 2.164 ( -0.717 -6.244 -0.383) 6.296 2.356 ( 0.672 0.240 -0.428) 0.832 2.452 ( 0.564 0.924 -6.045) 6.141 2.734 ( 1.723 -1.370 2.376) 3.239 2.790 ( -2.271 2.146 3.994) 5.071 2.893 ( 4.704 4.052 -0.862) 6.268 2.915 ( 0.973 2.956 4.374) 5.368 2.967 ( 0.216 2.479 5.688) 6.209 2.977 ( 3.688 6.444 12.540) 14.573 3.203 ( -1.211 -2.392 -1.421) 3.034 3.255 ( -2.764 -3.122 0.390) 4.188 3.263 ( -0.925 -3.071 -3.511) 4.756 3.345 ( 0.741 -1.911 2.014) 2.873 3.542 ( -4.797 1.823 -2.519) 5.717 3.615 ( -0.211 0.002 -0.081) 0.226 3.645 ( 5.388 -1.582 -9.394) 10.945 3.738 ( 0.677 0.872 -1.112) 1.567 3.774 ( -0.953 -1.939 2.647) 3.417 3.846 ( -2.041 -0.855 0.505) 2.269 4.004 ( 0.037 1.730 -2.512) 3.051 4.037 ( 1.340 0.893 -2.654) 3.105 4.137 ( -2.945 -3.186 -4.209) 6.045 4.155 ( 1.058 2.683 -4.715) 5.527 4.235 ( 0.776 1.594 4.847) 5.161 4.284 ( 0.872 -0.528 -0.950) 1.394 4.441 ( -1.427 -2.012 -5.394) 5.931 4.530 ( 2.354 0.622 -7.445) 7.833 4.720 ( -5.339 -3.620 2.952) 7.094 4.835 ( -0.720 -7.117 1.038) 7.228 4.963 ( -3.052 -1.753 6.092) 7.035 5.235 ( 1.652 3.365 3.245) 4.959 5.311 ( 1.531 -0.078 -7.104) 7.268 5.385 ( 1.095 2.558 -0.983) 2.951 5.435 ( 1.967 4.211 6.911) 8.329 5.930 ( -3.173 -5.538 -10.060) 11.914 12.723 ( -0.409 -0.742 2.478) 2.619 12.760 ( 0.319 0.782 2.364) 2.511 12.781 ( 0.269 0.213 1.409) 1.450 12.840 ( -0.139 -0.196 -1.525) 1.544 12.857 ( 0.463 0.860 -1.788) 2.038 12.887 ( 0.321 0.495 -2.355) 2.428 12.979 ( -0.710 -1.062 0.469) 1.361 13.004 ( 0.321 -0.309 0.178) 0.479 13.016 ( -0.582 0.115 -0.432) 0.734 13.028 ( 0.333 0.236 -0.619) 0.742 13.035 ( -0.036 -0.147 0.325) 0.359 13.068 ( -0.377 -0.642 -0.784) 1.081 17.240 ( -1.468 -2.480 0.054) 2.882 17.262 ( -1.103 -1.964 -0.681) 2.353 17.318 ( 0.147 -0.231 -0.166) 0.321 17.325 ( -0.268 0.010 -0.434) 0.510 17.591 ( -0.535 -0.824 1.534) 1.822 17.633 ( 0.067 0.047 1.215) 1.218 17.698 ( -0.336 -0.613 -1.999) 2.118 17.721 ( 0.002 0.100 -1.956) 1.958 17.788 ( 1.305 1.820 0.412) 2.277 17.806 ( 0.981 1.840 -0.224) 2.097 17.864 ( -0.358 -0.747 0.171) 0.845 17.897 ( -0.603 -1.024 -0.700) 1.380 17.943 ( 0.446 1.651 1.228) 2.105 17.959 ( 1.291 1.959 0.280) 2.362 17.997 ( -0.576 -0.406 1.426) 1.590 18.027 ( 0.988 -0.081 -0.062) 0.993 18.054 ( -0.339 0.576 -0.604) 0.901 18.067 ( 0.382 0.407 -1.074) 1.210 27.294 ( -0.328 -0.424 1.507) 1.600 27.315 ( -0.317 -0.708 0.305) 0.833 27.342 ( 0.777 1.000 0.320) 1.306 27.361 ( 0.508 1.330 -0.593) 1.542 27.419 ( 0.576 0.907 0.804) 1.342 27.533 ( -1.224 -2.120 -3.876) 4.584 28.584 ( 0.512 1.131 0.711) 1.430 28.640 ( 1.202 0.515 -0.748) 1.506 28.683 ( 1.692 2.084 -2.151) 3.440 28.700 ( -0.821 1.217 -2.698) 3.071 28.829 ( -0.901 -1.850 2.907) 3.562 29.136 ( -3.331 -5.995 -11.026) 12.985 29.879 ( -0.661 -1.722 9.797) 9.970 29.959 ( 0.132 1.085 5.643) 5.748 30.094 ( -0.448 -0.540 -0.290) 0.759 30.172 ( 2.502 3.853 -3.637) 5.859 33.053 ( -0.314 -0.450 13.154) 13.165 33.199 ( -4.438 -7.769 8.165) 12.113 35.808 ( -0.715 -0.198 1.720) 1.873 35.865 ( 1.295 -0.517 0.997) 1.714 35.939 ( 0.182 2.637 -0.207) 2.651 36.095 ( 3.814 5.631 -7.657) 10.241 36.178 ( -0.795 -0.998 2.782) 3.060 36.535 ( -1.698 -2.946 -11.897) 12.374 ======================= Grid point 138 (30/40) ======================= q-point: ( 0.33 0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( -1.974 2.852 9.822) 10.417 1.431 ( 6.386 -0.685 6.085) 8.848 1.479 ( -5.164 -4.296 -0.583) 6.743 1.578 ( -0.761 -0.743 -1.405) 1.762 1.934 ( -2.570 0.541 8.519) 8.915 1.985 ( 1.150 -5.064 3.173) 6.086 2.094 ( 4.193 4.333 1.954) 6.338 2.165 ( -3.810 5.518 0.523) 6.726 2.346 ( -3.830 2.723 2.993) 5.572 2.484 ( 4.792 -5.017 -5.359) 8.766 2.713 ( -1.411 1.093 5.676) 5.950 2.840 ( 1.172 0.240 1.662) 2.047 2.932 ( 2.389 0.789 0.363) 2.542 2.969 ( 0.250 0.934 -0.687) 1.186 3.025 ( 2.931 0.907 -0.849) 3.183 3.104 ( 2.719 4.995 7.648) 9.531 3.171 ( -1.075 -1.165 4.252) 4.538 3.190 ( -0.789 -3.766 2.740) 4.724 3.236 ( 1.130 -0.472 -3.542) 3.748 3.301 ( -2.636 -2.764 4.962) 6.262 3.490 ( -1.550 2.580 0.168) 3.015 3.629 ( 0.213 2.553 4.381) 5.075 3.675 ( 0.023 -6.802 -2.259) 7.168 3.716 ( -2.226 -1.705 1.175) 3.040 3.773 ( 0.183 0.440 -6.393) 6.411 3.827 ( 0.453 4.553 -4.409) 6.354 4.004 ( 0.496 -1.737 0.182) 1.816 4.043 ( -0.756 -3.242 0.670) 3.396 4.069 ( 0.847 1.625 -2.573) 3.159 4.236 ( 0.306 4.181 -6.356) 7.615 4.254 ( -1.303 1.325 2.927) 3.467 4.256 ( -0.805 -1.098 -0.046) 1.363 4.395 ( 0.115 -2.756 -4.909) 5.631 4.551 ( -1.723 -1.048 -7.022) 7.306 4.660 ( 0.981 1.434 1.383) 2.221 4.780 ( -0.054 -3.098 -2.203) 3.802 4.902 ( -0.611 -2.334 7.087) 7.486 5.285 ( 0.493 2.660 1.149) 2.939 5.330 ( -1.873 2.252 -5.503) 6.234 5.391 ( 1.126 -1.578 3.592) 4.082 5.569 ( 5.695 4.820 -1.400) 7.591 5.791 ( -4.994 -5.862 -4.813) 9.081 12.712 ( 0.022 -0.629 2.710) 2.782 12.767 ( -0.598 1.268 2.140) 2.558 12.796 ( 0.819 -0.001 1.931) 2.098 12.833 ( -0.054 -0.658 -1.600) 1.731 12.874 ( 0.218 0.945 -1.772) 2.020 12.894 ( 0.020 0.077 -2.197) 2.199 12.959 ( -0.168 -0.992 0.515) 1.130 13.003 ( -0.738 0.558 0.195) 0.945 13.014 ( 0.683 -0.227 -0.861) 1.123 13.029 ( -0.058 -0.454 0.049) 0.460 13.037 ( 0.061 0.385 -0.705) 0.806 13.055 ( -0.316 -0.441 -0.567) 0.784 17.201 ( -0.547 -1.104 -0.051) 1.233 17.230 ( -0.636 -0.740 -0.956) 1.366 17.319 ( -0.060 -0.108 -0.321) 0.344 17.321 ( 0.148 -0.170 -0.211) 0.309 17.580 ( -0.707 0.745 1.258) 1.624 17.631 ( 0.524 -1.203 0.999) 1.649 17.693 ( -0.256 0.491 -2.551) 2.610 17.723 ( 0.254 -0.332 -2.217) 2.256 17.816 ( 0.121 0.546 0.556) 0.789 17.833 ( 0.384 1.249 0.398) 1.366 17.862 ( 0.565 0.053 -0.199) 0.602 17.872 ( -1.089 -0.777 -0.570) 1.454 17.959 ( 0.371 1.009 1.910) 2.192 17.987 ( -0.199 0.085 2.281) 2.291 17.996 ( 0.795 -0.013 0.447) 0.912 18.045 ( 0.482 0.511 -0.766) 1.039 18.055 ( 0.289 0.216 -0.686) 0.775 18.066 ( -0.428 -0.462 -1.347) 1.487 27.288 ( 0.116 -0.158 1.433) 1.446 27.302 ( -0.226 -0.707 0.740) 1.048 27.362 ( 0.132 0.969 0.622) 1.159 27.383 ( 0.084 1.480 -0.583) 1.593 27.443 ( 1.512 0.443 -0.976) 1.853 27.486 ( -1.613 -1.952 -2.616) 3.641 28.604 ( 0.172 1.533 0.181) 1.553 28.662 ( -1.432 1.517 -1.827) 2.773 28.685 ( 0.348 0.242 0.576) 0.715 28.733 ( 0.477 0.863 -0.493) 1.102 28.831 ( 3.340 -0.458 -2.624) 4.272 29.005 ( -3.375 -6.139 -8.758) 11.215 29.858 ( -0.414 -0.471 11.622) 11.639 29.976 ( -0.123 1.885 5.261) 5.590 30.081 ( 1.114 -2.857 0.312) 3.082 30.238 ( -0.236 4.073 -5.375) 6.749 33.042 ( -0.422 -0.361 12.924) 12.936 33.079 ( -1.648 -3.398 11.484) 12.089 35.795 ( -0.789 0.816 1.950) 2.257 35.872 ( 1.374 -2.915 -1.120) 3.411 35.980 ( 1.199 2.176 5.374) 5.921 36.131 ( -3.722 3.523 -2.797) 5.839 36.226 ( 4.565 0.310 -6.966) 8.334 36.469 ( -1.738 -2.505 -12.193) 12.568 ======================= Grid point 139 (31/40) ======================= q-point: (-0.50 0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( -0.023 4.752 9.111) 10.275 1.329 ( -3.407 -3.358 6.205) 7.835 1.571 ( 9.147 -2.860 -2.713) 9.960 1.584 ( -0.417 0.422 -0.322) 0.675 1.885 ( -1.499 2.029 9.503) 9.832 2.025 ( 4.587 -3.008 3.938) 6.752 2.048 ( -6.076 1.904 2.201) 6.737 2.245 ( -2.510 1.975 1.262) 3.434 2.289 ( -1.176 5.437 -0.184) 5.566 2.489 ( 1.797 -5.694 -2.428) 6.446 2.718 ( -0.436 1.932 2.862) 3.480 2.822 ( -0.944 -1.177 4.480) 4.727 2.954 ( -0.996 -1.636 1.244) 2.284 2.969 ( -1.404 0.376 -2.130) 2.578 3.025 ( -1.770 -2.629 -0.884) 3.291 3.112 ( -5.605 -0.536 9.959) 11.441 3.147 ( 0.906 1.536 -3.551) 3.974 3.200 ( 3.483 -1.414 1.127) 3.924 3.228 ( 0.877 -0.821 8.152) 8.240 3.304 ( 2.436 0.619 1.310) 2.835 3.535 ( 1.820 4.001 -0.286) 4.405 3.600 ( -0.148 -4.055 -2.736) 4.894 3.635 ( -2.045 1.606 -0.139) 2.604 3.703 ( 2.291 1.671 4.544) 5.356 3.783 ( -0.827 0.144 -6.285) 6.341 3.850 ( -0.369 -0.351 -3.052) 3.094 4.015 ( 1.569 -1.625 0.922) 2.439 4.047 ( 3.569 -1.458 -0.234) 3.862 4.088 ( -2.141 0.438 -3.840) 4.418 4.190 ( -0.303 2.534 -3.602) 4.415 4.257 ( -1.064 1.258 1.608) 2.302 4.265 ( -1.896 0.485 0.860) 2.138 4.416 ( 3.167 -1.996 -6.458) 7.465 4.514 ( -0.884 1.908 -6.211) 6.557 4.692 ( 0.750 -0.059 0.032) 0.753 4.763 ( 1.295 -1.626 -1.031) 2.320 4.912 ( 3.294 -0.916 6.719) 7.539 5.295 ( -2.589 -0.203 4.590) 5.274 5.306 ( -1.600 3.484 -7.789) 8.681 5.400 ( 1.023 -1.237 1.949) 2.525 5.571 ( -6.929 -2.607 -1.014) 7.472 5.790 ( 7.585 1.443 -4.928) 9.160 12.712 ( 0.520 -0.326 2.707) 2.776 12.768 ( -0.731 1.208 2.227) 2.636 12.794 ( -0.486 -0.755 1.724) 1.944 12.834 ( 0.610 -0.295 -1.445) 1.596 12.874 ( -0.914 0.265 -1.885) 2.111 12.893 ( -0.088 0.041 -2.089) 2.091 12.960 ( 1.015 -0.394 0.500) 1.198 12.999 ( -0.343 0.698 -0.037) 0.779 13.021 ( 0.086 -0.652 -0.770) 1.013 13.027 ( 0.519 -0.078 0.152) 0.547 13.035 ( -0.525 0.261 -0.689) 0.904 13.055 ( 0.535 0.037 -0.558) 0.774 17.202 ( 1.257 -0.090 -0.064) 1.261 17.230 ( 0.927 0.194 -0.931) 1.328 17.317 ( -0.034 -0.027 -0.220) 0.224 17.323 ( 0.236 -0.190 -0.324) 0.444 17.580 ( -0.260 0.988 1.252) 1.616 17.631 ( 0.756 -1.059 1.004) 1.644 17.693 ( -0.303 0.474 -2.574) 2.635 17.723 ( 0.195 -0.408 -2.206) 2.252 17.813 ( -0.802 0.287 0.609) 1.047 17.838 ( -1.344 0.186 0.012) 1.357 17.853 ( 0.152 -0.076 0.235) 0.290 17.877 ( 0.906 0.218 -0.510) 1.062 17.967 ( -0.788 0.050 1.965) 2.118 17.985 ( 0.026 0.285 1.773) 1.796 17.995 ( -0.192 -0.783 1.048) 1.322 18.038 ( -1.375 0.109 -1.383) 1.953 18.059 ( 0.220 -0.339 -0.920) 1.005 18.067 ( 0.425 0.171 -0.791) 0.914 27.290 ( 0.132 -0.251 1.399) 1.427 27.300 ( 0.650 -0.075 0.788) 1.024 27.361 ( -1.018 0.406 0.645) 1.271 27.386 ( -1.153 0.628 -0.689) 1.483 27.442 ( -1.148 -1.079 -0.876) 1.803 27.486 ( 2.469 0.405 -2.648) 3.643 28.612 ( -1.352 0.231 -0.033) 1.372 28.634 ( -1.128 1.813 -0.437) 2.179 28.709 ( -0.449 0.366 -0.905) 1.075 28.732 ( -0.080 0.122 0.191) 0.241 28.832 ( -1.642 -3.351 -3.198) 4.915 29.001 ( 6.974 0.016 -8.551) 11.035 29.856 ( 0.413 0.194 11.646) 11.655 29.980 ( -1.263 0.973 5.272) 5.508 30.081 ( 2.032 -2.505 0.203) 3.232 30.236 ( -3.610 2.350 -5.301) 6.830 33.045 ( 0.438 0.128 12.671) 12.679 33.076 ( 3.859 -0.218 11.725) 12.346 35.799 ( -0.076 1.203 1.782) 2.151 35.863 ( 0.951 -2.425 -0.354) 2.629 35.990 ( -1.507 -0.580 4.953) 5.210 36.125 ( -1.716 5.086 -3.128) 6.213 36.229 ( -2.352 -3.607 -6.806) 8.054 36.469 ( 3.037 0.257 -12.197) 12.572 ======================= Grid point 144 (32/40) ======================= q-point: ( 0.33 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( -0.000 -0.000 6.810) 6.810 1.389 ( -1.965 -3.930 1.152) 4.542 1.389 ( 1.965 3.930 1.152) 4.542 1.611 ( 0.000 -0.000 -2.644) 2.644 1.919 ( -0.624 -1.248 8.595) 8.707 1.919 ( 0.624 1.248 8.595) 8.707 2.152 ( -0.000 0.000 6.516) 6.516 2.340 ( -3.110 -6.219 -5.178) 8.670 2.340 ( 3.110 6.219 -5.178) 8.670 2.362 ( 0.000 0.000 4.711) 4.711 2.722 ( -0.000 -0.000 7.345) 7.345 2.858 ( -0.000 -0.000 0.699) 0.699 2.954 ( -0.731 -1.463 -0.687) 1.774 2.954 ( 0.731 1.463 -0.687) 1.774 3.024 ( -0.000 -0.000 -3.981) 3.981 3.143 ( -0.381 -0.762 1.304) 1.558 3.143 ( 0.381 0.762 1.304) 1.558 3.201 ( 0.000 -0.000 0.963) 0.963 3.243 ( -0.923 -1.845 7.942) 8.205 3.243 ( 0.923 1.845 7.942) 8.205 3.554 ( -1.213 -2.425 0.702) 2.801 3.554 ( 1.213 2.425 0.702) 2.801 3.691 ( -0.406 -0.813 1.753) 1.975 3.691 ( 0.406 0.813 1.753) 1.975 3.750 ( -0.000 -0.000 -8.365) 8.365 3.893 ( -0.000 -0.000 -8.433) 8.433 3.984 ( -0.161 -0.322 1.116) 1.172 3.984 ( 0.161 0.322 1.116) 1.172 4.162 ( -2.146 -4.291 -1.933) 5.173 4.162 ( 2.146 4.291 -1.933) 5.173 4.278 ( -0.000 -0.000 4.601) 4.601 4.334 ( -1.833 -3.666 -5.199) 6.620 4.334 ( 1.833 3.666 -5.199) 6.620 4.525 ( -0.000 -0.000 -4.129) 4.129 4.716 ( -1.428 -2.855 -0.655) 3.259 4.716 ( 1.428 2.855 -0.655) 3.259 4.874 ( -0.000 -0.000 5.860) 5.860 5.345 ( -1.050 -2.099 5.840) 6.294 5.345 ( 1.050 2.099 5.840) 6.294 5.356 ( 0.000 0.000 -13.991) 13.991 5.672 ( -2.423 -4.846 -2.321) 5.894 5.672 ( 2.423 4.846 -2.321) 5.894 12.705 ( -0.000 -0.000 2.857) 2.857 12.790 ( -0.309 -0.618 2.276) 2.379 12.790 ( 0.309 0.618 2.276) 2.379 12.823 ( -0.000 0.000 -2.042) 2.042 12.890 ( -0.226 -0.452 -2.055) 2.116 12.890 ( 0.226 0.452 -2.055) 2.116 12.946 ( -0.000 -0.000 0.714) 0.714 13.013 ( -0.000 -0.000 -1.875) 1.875 13.016 ( -0.247 -0.494 0.481) 0.733 13.016 ( 0.247 0.494 0.481) 0.733 13.046 ( -0.210 -0.420 -0.597) 0.760 13.046 ( 0.210 0.420 -0.597) 0.760 17.189 ( -0.000 -0.000 -0.109) 0.109 17.222 ( -0.000 -0.000 -1.147) 1.147 17.318 ( -0.053 -0.105 -0.228) 0.257 17.318 ( 0.053 0.105 -0.228) 0.257 17.603 ( -0.619 -1.238 0.998) 1.706 17.603 ( 0.619 1.238 0.998) 1.706 17.709 ( -0.386 -0.771 -2.458) 2.605 17.709 ( 0.386 0.771 -2.458) 2.605 17.821 ( 0.000 -0.000 0.715) 0.715 17.857 ( -0.186 -0.373 0.094) 0.427 17.857 ( 0.186 0.373 0.094) 0.427 17.859 ( 0.000 0.000 -0.361) 0.361 17.981 ( -0.300 -0.599 2.230) 2.328 17.981 ( 0.300 0.599 2.230) 2.328 17.994 ( -0.000 -0.000 1.237) 1.237 18.054 ( -0.000 0.000 -1.426) 1.426 18.056 ( -0.208 -0.417 -1.160) 1.250 18.056 ( 0.208 0.417 -1.160) 1.250 27.290 ( -0.153 -0.305 1.103) 1.155 27.290 ( 0.153 0.305 1.103) 1.155 27.374 ( -0.000 -0.000 0.784) 0.784 27.408 ( 0.000 0.000 -0.928) 0.928 27.452 ( -0.412 -0.823 -1.682) 1.917 27.452 ( 0.412 0.823 -1.682) 1.917 28.624 ( -0.000 -0.000 0.371) 0.371 28.694 ( 0.000 -0.000 -2.302) 2.302 28.705 ( -0.886 -1.773 1.103) 2.268 28.705 ( 0.886 1.773 1.103) 2.268 28.880 ( -2.259 -4.519 -6.714) 8.403 28.880 ( 2.259 4.519 -6.714) 8.403 29.855 ( -0.000 -0.000 13.346) 13.346 30.024 ( -1.175 -2.350 2.733) 3.791 30.024 ( 1.175 2.350 2.733) 3.791 30.285 ( -0.000 -0.000 -6.739) 6.739 33.040 ( -0.079 -0.158 12.528) 12.529 33.040 ( 0.079 0.158 12.528) 12.529 35.823 ( -0.801 -1.602 0.761) 1.946 35.823 ( 0.801 1.602 0.761) 1.946 35.999 ( -0.000 -0.000 7.526) 7.526 36.204 ( -1.247 -2.493 -6.151) 6.753 36.204 ( 1.247 2.493 -6.151) 6.753 36.437 ( -0.000 -0.000 -12.771) 12.771 ======================= Grid point 172 (33/40) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( 0.000 -0.000 -0.198) 0.198 1.563 ( 0.000 0.000 -0.198) 0.198 1.563 ( 0.000 0.000 0.198) 0.198 1.563 ( 0.000 -0.000 0.198) 0.198 2.160 ( 0.000 0.000 -11.063) 11.063 2.160 ( -0.000 0.000 11.063) 11.063 2.206 ( -0.000 0.000 -10.052) 10.052 2.206 ( 0.000 0.000 -10.052) 10.052 2.206 ( 0.000 0.000 10.052) 10.052 2.206 ( -0.000 -0.000 10.052) 10.052 2.815 ( 0.000 0.000 -8.077) 8.077 2.815 ( -0.000 -0.000 -8.077) 8.077 2.815 ( 0.000 0.000 8.077) 8.077 2.815 ( 0.000 0.000 8.077) 8.077 3.041 ( 0.000 -0.000 -0.679) 0.679 3.041 ( -0.000 -0.000 0.679) 0.679 3.297 ( -0.000 0.000 -3.028) 3.028 3.297 ( 0.000 0.000 -3.028) 3.028 3.297 ( 0.000 -0.000 3.028) 3.028 3.297 ( 0.000 0.000 3.028) 3.028 3.572 ( -0.000 0.000 -16.285) 16.285 3.572 ( -0.000 0.000 16.285) 16.285 3.654 ( -0.000 0.000 -5.673) 5.673 3.654 ( 0.000 0.000 -5.673) 5.673 3.654 ( 0.000 0.000 5.673) 5.673 3.654 ( 0.000 0.000 5.673) 5.673 3.934 ( -0.000 0.000 -4.753) 4.753 3.934 ( 0.000 -0.000 4.753) 4.753 4.160 ( 0.000 -0.000 -1.047) 1.047 4.160 ( 0.000 0.000 1.047) 1.047 4.335 ( 0.000 0.000 -7.460) 7.460 4.335 ( -0.000 0.000 -7.460) 7.460 4.335 ( -0.000 0.000 7.460) 7.460 4.335 ( 0.000 -0.000 7.460) 7.460 5.069 ( 0.000 0.000 -0.783) 0.783 5.069 ( 0.000 0.000 0.783) 0.783 5.189 ( -0.000 0.000 -7.802) 7.802 5.189 ( 0.000 0.000 -7.802) 7.802 5.189 ( 0.000 0.000 7.802) 7.802 5.189 ( 0.000 0.000 7.802) 7.802 5.650 ( -0.000 0.000 -18.509) 18.509 5.650 ( -0.000 0.000 18.509) 18.509 12.792 ( 0.000 0.000 -2.267) 2.267 12.792 ( 0.000 0.000 -2.267) 2.267 12.792 ( 0.000 -0.000 2.267) 2.267 12.792 ( 0.000 -0.000 2.267) 2.267 12.821 ( 0.000 0.000 -2.060) 2.060 12.821 ( 0.000 0.000 2.060) 2.060 13.013 ( -0.000 -0.000 -0.189) 0.189 13.013 ( 0.000 0.000 -0.189) 0.189 13.013 ( -0.000 0.000 0.189) 0.189 13.013 ( -0.000 -0.000 0.189) 0.189 13.061 ( 0.000 0.000 -1.276) 1.276 13.061 ( 0.000 0.000 1.276) 1.276 17.320 ( 0.000 0.000 -0.015) 0.015 17.320 ( 0.000 0.000 -0.015) 0.015 17.320 ( -0.000 0.000 0.015) 0.015 17.320 ( 0.000 0.000 0.015) 0.015 17.654 ( 0.000 0.000 -1.139) 1.139 17.654 ( 0.000 0.000 1.139) 1.139 17.724 ( 0.000 0.000 -0.019) 0.019 17.724 ( 0.000 0.000 -0.019) 0.019 17.724 ( -0.000 0.000 0.019) 0.019 17.724 ( 0.000 0.000 0.019) 0.019 17.881 ( 0.000 0.000 -2.696) 2.696 17.881 ( -0.000 0.000 2.696) 2.696 17.904 ( 0.000 0.000 -0.672) 0.672 17.904 ( 0.000 0.000 0.672) 0.672 18.032 ( -0.000 0.000 -0.317) 0.317 18.032 ( 0.000 0.000 -0.317) 0.317 18.032 ( 0.000 0.000 0.317) 0.317 18.032 ( 0.000 0.000 0.317) 0.317 27.323 ( 0.000 0.000 -0.542) 0.542 27.323 ( 0.000 -0.000 -0.542) 0.542 27.323 ( 0.000 -0.000 0.542) 0.542 27.323 ( -0.000 0.000 0.542) 0.542 27.478 ( 0.000 0.000 -4.730) 4.730 27.478 ( -0.000 0.000 4.730) 4.730 28.609 ( 0.000 0.000 -2.798) 2.798 28.609 ( -0.000 0.000 -2.798) 2.798 28.609 ( 0.000 0.000 2.798) 2.798 28.609 ( 0.000 0.000 2.798) 2.798 29.031 ( -0.000 0.000 -9.156) 9.156 29.031 ( 0.000 -0.000 9.156) 9.156 30.040 ( 0.000 0.000 -3.134) 3.134 30.040 ( -0.000 0.000 -3.134) 3.134 30.040 ( 0.000 0.000 3.134) 3.134 30.040 ( -0.000 -0.000 3.134) 3.134 33.322 ( -0.000 -0.000 -9.006) 9.006 33.322 ( 0.000 0.000 9.006) 9.006 35.864 ( 0.000 0.000 -2.144) 2.144 35.864 ( 0.000 0.000 -2.144) 2.144 35.864 ( 0.000 0.000 2.144) 2.144 35.864 ( 0.000 -0.000 2.144) 2.144 36.369 ( -0.000 0.000 -9.459) 9.459 36.369 ( 0.000 0.000 9.459) 9.459 ======================= Grid point 174 (34/40) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( -3.429 -1.584 -4.406) 5.804 1.518 ( -3.429 -1.584 4.406) 5.804 1.600 ( 2.161 0.744 -4.045) 4.646 1.600 ( 2.161 0.744 4.045) 4.646 2.068 ( -5.551 -3.060 -2.369) 6.767 2.068 ( -5.551 -3.060 2.369) 6.767 2.186 ( -2.340 -0.962 -1.634) 3.012 2.186 ( -2.340 -0.962 1.634) 3.012 2.261 ( 4.606 2.210 -8.495) 9.913 2.261 ( 4.606 2.210 8.495) 9.913 2.838 ( 1.988 1.195 -4.693) 5.234 2.838 ( 1.988 1.195 4.693) 5.234 2.845 ( 2.298 1.283 -3.244) 4.178 2.845 ( 2.298 1.283 3.244) 4.178 3.015 ( -1.911 -1.070 -3.920) 4.491 3.015 ( -1.911 -1.070 3.920) 4.491 3.254 ( -3.039 -1.456 -1.574) 3.719 3.254 ( -3.039 -1.456 1.574) 3.719 3.315 ( 1.784 0.580 -0.789) 2.035 3.315 ( 1.784 0.580 0.789) 2.035 3.573 ( 0.167 0.085 -5.387) 5.390 3.573 ( 0.167 0.085 5.387) 5.390 3.657 ( 0.298 0.634 -3.317) 3.390 3.657 ( 0.298 0.634 3.317) 3.390 3.767 ( 6.979 3.758 -2.543) 8.324 3.767 ( 6.979 3.758 2.543) 8.325 3.927 ( -0.328 -0.249 -4.993) 5.010 3.927 ( -0.328 -0.249 4.993) 5.010 4.132 ( -1.983 -1.186 -1.682) 2.858 4.132 ( -1.983 -1.186 1.682) 2.858 4.333 ( -0.155 -0.292 -6.215) 6.224 4.333 ( -0.155 -0.292 6.215) 6.224 4.354 ( 1.070 0.911 -6.738) 6.883 4.354 ( 1.070 0.911 6.738) 6.883 4.930 ( -8.805 -5.145 -2.859) 10.591 4.930 ( -8.805 -5.145 2.859) 10.591 5.169 ( -1.641 -0.898 -7.746) 7.969 5.169 ( -1.641 -0.898 7.746) 7.969 5.250 ( 3.706 2.121 -4.367) 6.107 5.250 ( 3.706 2.121 4.367) 6.107 5.673 ( 1.021 0.591 -16.133) 16.176 5.673 ( 1.021 0.591 16.133) 16.176 12.782 ( -0.545 -0.319 -1.627) 1.745 12.782 ( -0.545 -0.319 1.627) 1.745 12.798 ( 0.526 0.310 -2.073) 2.161 12.798 ( 0.526 0.310 2.073) 2.161 12.833 ( 0.712 0.409 -1.507) 1.716 12.833 ( 0.712 0.409 1.507) 1.716 13.007 ( -0.481 -0.288 -0.409) 0.694 13.007 ( -0.481 -0.288 0.409) 0.694 13.013 ( 0.008 0.016 -0.311) 0.311 13.013 ( 0.008 0.016 0.311) 0.311 13.057 ( -0.356 -0.206 -1.105) 1.179 13.057 ( -0.356 -0.206 1.105) 1.179 17.289 ( -2.280 -1.316 -0.256) 2.645 17.289 ( -2.280 -1.316 0.256) 2.645 17.320 ( -0.042 -0.025 -0.125) 0.134 17.320 ( -0.042 -0.025 0.125) 0.134 17.646 ( -0.449 -0.256 -0.568) 0.768 17.646 ( -0.449 -0.256 0.568) 0.768 17.697 ( -1.447 -0.853 -0.332) 1.713 17.697 ( -1.447 -0.853 0.332) 1.713 17.758 ( 2.237 1.321 -0.384) 2.626 17.758 ( 2.237 1.321 0.384) 2.626 17.893 ( -0.769 -0.463 -1.059) 1.388 17.893 ( -0.769 -0.463 1.059) 1.388 17.920 ( 2.386 1.363 -1.432) 3.099 17.920 ( 2.386 1.363 1.432) 3.099 18.028 ( -0.298 -0.040 -0.568) 0.642 18.028 ( -0.298 -0.040 0.568) 0.642 18.038 ( 0.539 0.199 -0.542) 0.790 18.038 ( 0.539 0.199 0.542) 0.790 27.321 ( -0.196 -0.110 -0.536) 0.581 27.321 ( -0.196 -0.110 0.536) 0.581 27.332 ( 0.751 0.431 -0.546) 1.024 27.332 ( 0.751 0.431 0.546) 1.024 27.471 ( -0.535 -0.309 -4.048) 4.095 27.471 ( -0.535 -0.309 4.048) 4.095 28.608 ( -0.114 -0.021 -2.463) 2.466 28.608 ( -0.114 -0.021 2.463) 2.466 28.631 ( 1.792 0.985 -2.141) 2.961 28.631 ( 1.792 0.985 2.141) 2.961 28.997 ( -2.703 -1.554 -8.592) 9.140 28.997 ( -2.703 -1.554 8.592) 9.140 30.039 ( -0.111 -0.108 -4.459) 4.461 30.039 ( -0.111 -0.108 4.459) 4.461 30.054 ( 1.067 0.658 -3.609) 3.821 30.054 ( 1.067 0.658 3.609) 3.821 33.289 ( -2.520 -1.455 -6.880) 7.470 33.289 ( -2.520 -1.455 6.880) 7.470 35.859 ( -0.427 -0.246 -2.420) 2.469 35.859 ( -0.427 -0.246 2.420) 2.469 35.905 ( 3.252 1.877 -3.115) 4.879 35.905 ( 3.252 1.877 3.115) 4.879 36.348 ( -1.747 -1.009 -9.310) 9.526 36.348 ( -1.747 -1.009 9.310) 9.526 ======================= Grid point 176 (35/40) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( -3.213 -0.182 -6.917) 7.629 1.443 ( -3.213 -0.182 6.917) 7.629 1.584 ( -2.317 -3.826 -4.735) 6.513 1.584 ( -2.317 -3.826 4.735) 6.513 1.998 ( -0.640 1.542 -1.196) 2.054 1.998 ( -0.640 1.542 1.196) 2.054 2.124 ( -2.317 -2.207 -1.909) 3.726 2.124 ( -2.317 -2.207 1.909) 3.726 2.380 ( 4.944 2.553 -8.530) 10.184 2.380 ( 4.944 2.553 8.530) 10.184 2.872 ( -0.159 0.116 -5.922) 5.925 2.872 ( -0.159 0.116 5.922) 5.925 2.910 ( 3.139 1.802 -5.050) 6.213 2.910 ( 3.139 1.802 5.050) 6.213 2.998 ( 0.812 0.482 -1.296) 1.603 2.998 ( 0.812 0.482 1.296) 1.603 3.186 ( -2.408 -1.390 -0.462) 2.818 3.186 ( -2.408 -1.390 0.462) 2.818 3.351 ( 1.538 0.051 -3.306) 3.646 3.351 ( 1.538 0.051 3.306) 3.646 3.564 ( -0.597 -0.498 -7.701) 7.740 3.564 ( -0.597 -0.498 7.701) 7.740 3.684 ( -0.150 2.741 -1.178) 2.987 3.684 ( -0.150 2.741 1.178) 2.987 3.852 ( 0.602 -1.673 -5.822) 6.087 3.852 ( 0.602 -1.673 5.822) 6.087 3.961 ( 3.223 1.745 -4.683) 5.947 3.961 ( 3.223 1.745 4.683) 5.947 4.091 ( -0.671 -0.806 -1.044) 1.480 4.091 ( -0.671 -0.806 1.044) 1.480 4.319 ( -0.740 -1.410 -4.232) 4.522 4.319 ( -0.740 -1.410 4.232) 4.522 4.365 ( -1.419 1.232 -6.961) 7.210 4.365 ( -1.419 1.232 6.961) 7.210 4.757 ( -4.112 -2.977 -4.154) 6.560 4.757 ( -4.112 -2.977 4.154) 6.560 5.124 ( -1.973 -0.986 -7.854) 8.158 5.124 ( -1.973 -0.986 7.854) 8.158 5.345 ( 4.060 2.319 -4.305) 6.356 5.345 ( 4.060 2.319 4.305) 6.356 5.668 ( -1.338 -0.761 -11.563) 11.665 5.668 ( -1.338 -0.761 11.563) 11.665 12.772 ( -0.262 -0.164 -1.509) 1.541 12.772 ( -0.262 -0.164 1.509) 1.541 12.812 ( 0.541 0.334 -1.452) 1.585 12.812 ( 0.541 0.334 1.452) 1.585 12.848 ( 0.517 0.291 -1.486) 1.600 12.848 ( 0.517 0.291 1.486) 1.600 12.993 ( -0.563 -0.359 -0.740) 0.997 12.993 ( -0.563 -0.359 0.740) 0.997 13.013 ( -0.034 0.022 -0.392) 0.394 13.013 ( -0.034 0.022 0.392) 0.394 13.048 ( -0.327 -0.199 -0.755) 0.847 13.048 ( -0.327 -0.199 0.755) 0.847 17.235 ( -1.917 -1.105 -0.570) 2.285 17.235 ( -1.917 -1.105 0.570) 2.285 17.319 ( -0.021 -0.015 -0.245) 0.247 17.319 ( -0.021 -0.015 0.245) 0.247 17.630 ( -0.784 -0.456 -2.974) 3.109 17.630 ( -0.784 -0.456 2.974) 3.109 17.680 ( -0.077 -0.056 -2.038) 2.040 17.680 ( -0.077 -0.056 2.038) 2.040 17.807 ( 1.536 1.039 -0.523) 1.927 17.807 ( 1.536 1.039 0.523) 1.927 17.871 ( -0.779 -0.577 -0.786) 1.248 17.871 ( -0.779 -0.577 0.786) 1.248 17.972 ( 1.999 0.806 -0.677) 2.260 17.972 ( 1.999 0.806 0.677) 2.260 18.022 ( -0.590 0.401 -1.090) 1.302 18.022 ( -0.590 0.401 1.090) 1.302 18.049 ( 0.516 -0.103 -0.661) 0.845 18.049 ( 0.516 -0.103 0.661) 0.845 27.315 ( -0.208 -0.112 -0.383) 0.450 27.315 ( -0.208 -0.112 0.383) 0.450 27.354 ( 0.943 0.532 -0.497) 1.192 27.354 ( 0.943 0.532 0.497) 1.192 27.456 ( -0.683 -0.389 -2.351) 2.479 27.456 ( -0.683 -0.389 2.351) 2.479 28.605 ( -0.185 0.036 -1.490) 1.502 28.605 ( -0.185 0.036 1.490) 1.502 28.684 ( 2.523 1.232 -1.143) 3.031 28.684 ( 2.523 1.232 1.143) 3.031 28.921 ( -3.361 -1.846 -6.526) 7.569 28.921 ( -3.361 -1.846 6.526) 7.569 30.035 ( -0.069 -0.166 -6.120) 6.123 30.035 ( -0.069 -0.166 6.120) 6.123 30.083 ( 1.064 0.727 -4.529) 4.709 30.083 ( 1.064 0.727 4.529) 4.709 33.225 ( -2.406 -1.389 -2.892) 4.010 33.225 ( -2.406 -1.389 2.892) 4.010 35.848 ( -0.426 -0.244 -2.899) 2.940 35.848 ( -0.426 -0.244 2.899) 2.940 35.999 ( 4.190 2.417 -4.129) 6.360 35.999 ( 4.190 2.417 4.129) 6.360 36.291 ( -2.795 -1.614 -8.666) 9.247 36.291 ( -2.795 -1.614 8.666) 9.247 ======================= Grid point 178 (36/40) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( 0.000 0.000 -10.426) 10.426 1.416 ( 0.000 0.000 10.426) 10.426 1.523 ( 0.000 0.000 -3.628) 3.628 1.523 ( 0.000 0.000 3.628) 3.628 2.022 ( 0.000 -0.000 -4.713) 4.713 2.022 ( 0.000 0.000 4.713) 4.713 2.080 ( -0.000 -0.000 -1.943) 1.943 2.080 ( 0.000 0.000 1.943) 1.943 2.445 ( 0.000 0.000 -6.749) 6.749 2.445 ( 0.000 -0.000 6.749) 6.749 2.863 ( 0.000 0.000 -8.876) 8.876 2.863 ( 0.000 0.000 8.876) 8.876 2.959 ( 0.000 0.000 -4.559) 4.559 2.959 ( 0.000 0.000 4.559) 4.559 3.013 ( 0.000 0.000 -2.256) 2.256 3.013 ( 0.000 0.000 2.256) 2.256 3.155 ( 0.000 0.000 -0.384) 0.384 3.155 ( 0.000 0.000 0.384) 0.384 3.369 ( 0.000 0.000 -5.651) 5.651 3.369 ( 0.000 0.000 5.651) 5.651 3.557 ( 0.000 0.000 -10.016) 10.016 3.557 ( 0.000 0.000 10.016) 10.016 3.686 ( 0.000 -0.000 -1.239) 1.239 3.686 ( 0.000 0.000 1.239) 1.239 3.843 ( 0.000 0.000 -5.973) 5.973 3.843 ( 0.000 0.000 5.973) 5.973 3.996 ( 0.000 -0.000 -2.827) 2.827 3.996 ( 0.000 0.000 2.827) 2.827 4.093 ( 0.000 0.000 -1.579) 1.579 4.093 ( 0.000 -0.000 1.579) 1.579 4.291 ( 0.000 0.000 -4.725) 4.725 4.291 ( 0.000 0.000 4.725) 4.725 4.355 ( 0.000 0.000 -5.720) 5.720 4.355 ( 0.000 0.000 5.720) 5.720 4.718 ( 0.000 0.000 -3.362) 3.362 4.718 ( 0.000 0.000 3.362) 3.362 5.097 ( 0.000 0.000 -7.998) 7.998 5.097 ( 0.000 0.000 7.998) 7.998 5.405 ( 0.000 0.000 -4.390) 4.390 5.405 ( 0.000 0.000 4.390) 4.390 5.641 ( 0.000 0.000 -6.410) 6.410 5.641 ( 0.000 0.000 6.410) 6.410 12.769 ( 0.000 0.000 -1.549) 1.549 12.769 ( 0.000 0.000 1.549) 1.549 12.819 ( 0.000 0.000 -0.702) 0.702 12.819 ( 0.000 -0.000 0.702) 0.702 12.854 ( 0.000 0.000 -1.394) 1.394 12.854 ( 0.000 0.000 1.394) 1.394 12.986 ( 0.000 0.000 -0.881) 0.881 12.986 ( 0.000 0.000 0.881) 0.881 13.013 ( 0.000 0.000 -0.187) 0.187 13.013 ( 0.000 0.000 0.187) 0.187 13.044 ( 0.000 0.000 -0.585) 0.585 13.044 ( 0.000 0.000 0.585) 0.585 17.211 ( 0.000 0.000 -0.668) 0.668 17.211 ( 0.000 0.000 0.668) 0.668 17.319 ( 0.000 0.000 -0.298) 0.298 17.319 ( 0.000 0.000 0.298) 0.298 17.620 ( 0.000 0.000 -3.275) 3.275 17.620 ( 0.000 0.000 3.275) 3.275 17.681 ( 0.000 0.000 -2.189) 2.189 17.681 ( 0.000 0.000 2.189) 2.189 17.826 ( 0.000 0.000 -0.690) 0.690 17.826 ( 0.000 0.000 0.690) 0.690 17.861 ( 0.000 0.000 -0.235) 0.235 17.861 ( 0.000 0.000 0.235) 0.235 17.998 ( 0.000 0.000 -1.243) 1.243 17.998 ( -0.000 -0.000 1.243) 1.243 18.017 ( 0.000 0.000 -0.186) 0.186 18.017 ( 0.000 -0.000 0.186) 0.186 18.052 ( 0.000 0.000 -0.055) 0.055 18.052 ( 0.000 0.000 0.055) 0.055 27.313 ( 0.000 0.000 -0.206) 0.206 27.313 ( 0.000 0.000 0.206) 0.206 27.367 ( 0.000 0.000 -0.426) 0.426 27.367 ( 0.000 0.000 0.426) 0.426 27.446 ( 0.000 0.000 -0.165) 0.165 27.446 ( 0.000 0.000 0.165) 0.165 28.603 ( 0.000 0.000 -0.274) 0.274 28.603 ( 0.000 0.000 0.274) 0.274 28.721 ( 0.000 0.000 -1.269) 1.269 28.721 ( 0.000 0.000 1.269) 1.269 28.872 ( 0.000 0.000 -3.653) 3.653 28.872 ( 0.000 0.000 3.653) 3.653 30.034 ( 0.000 0.000 -6.711) 6.711 30.034 ( 0.000 0.000 6.711) 6.711 30.097 ( 0.000 0.000 -4.970) 4.970 30.097 ( 0.000 0.000 4.970) 4.970 33.194 ( 0.000 0.000 -0.607) 0.607 33.194 ( 0.000 0.000 0.607) 0.607 35.842 ( 0.000 0.000 -3.113) 3.113 35.842 ( 0.000 0.000 3.113) 3.113 36.063 ( 0.000 0.000 -1.060) 1.060 36.063 ( 0.000 0.000 1.060) 1.060 36.245 ( 0.000 0.000 -7.119) 7.119 36.245 ( 0.000 0.000 7.119) 7.119 ======================= Grid point 188 (37/40) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( -0.908 -3.843 -1.506) 4.226 1.456 ( -0.908 -3.843 1.506) 4.226 1.601 ( -3.089 -1.893 -5.048) 6.214 1.601 ( -3.089 -1.893 5.048) 6.214 1.992 ( 0.431 -1.293 -2.053) 2.464 1.992 ( 0.431 -1.293 2.053) 2.464 2.216 ( 0.004 -0.416 -5.098) 5.115 2.216 ( 0.004 -0.416 5.098) 5.115 2.288 ( 1.106 3.312 -4.851) 5.977 2.288 ( 1.106 3.312 4.851) 5.977 2.868 ( 0.877 0.961 -6.198) 6.333 2.868 ( 0.877 0.961 6.198) 6.333 2.890 ( 1.216 2.585 -1.453) 3.205 2.890 ( 1.216 2.585 1.453) 3.205 2.997 ( 0.408 0.510 -2.851) 2.925 2.997 ( 0.408 0.510 2.851) 2.925 3.194 ( -1.974 -3.676 -1.756) 4.526 3.194 ( -1.974 -3.676 1.756) 4.526 3.355 ( 0.659 2.602 -1.732) 3.194 3.355 ( 0.659 2.602 1.732) 3.194 3.573 ( -0.645 -0.403 -2.589) 2.698 3.573 ( -0.645 -0.403 2.589) 2.698 3.662 ( 2.533 0.196 -1.905) 3.176 3.662 ( 2.533 0.196 1.905) 3.176 3.856 ( -0.931 0.953 -3.712) 3.943 3.856 ( -0.931 0.953 3.712) 3.944 3.936 ( 1.763 3.144 -4.537) 5.795 3.936 ( 1.763 3.144 4.537) 5.795 4.100 ( -0.964 -1.190 -0.272) 1.556 4.100 ( -0.964 -1.190 0.272) 1.556 4.322 ( -1.129 -0.813 -4.227) 4.450 4.322 ( -1.128 -0.813 4.227) 4.450 4.374 ( 1.582 0.304 -6.607) 6.801 4.374 ( 1.582 0.304 6.607) 6.801 4.791 ( -4.045 -6.237 -3.419) 8.182 4.791 ( -4.045 -6.237 3.419) 8.182 5.134 ( -1.173 -2.271 -8.927) 9.286 5.134 ( -1.173 -2.271 8.927) 9.286 5.321 ( 2.501 4.376 -4.236) 6.584 5.321 ( 2.501 4.376 4.236) 6.584 5.674 ( -0.514 -0.904 -13.142) 13.183 5.674 ( -0.514 -0.904 13.142) 13.183 12.774 ( -0.220 -0.361 -2.081) 2.123 12.774 ( -0.220 -0.361 2.081) 2.123 12.809 ( 0.411 0.679 -2.084) 2.230 12.809 ( 0.411 0.679 2.084) 2.230 12.844 ( 0.328 0.579 -1.447) 1.593 12.844 ( 0.328 0.579 1.447) 1.593 12.996 ( -0.456 -0.747 -0.898) 1.254 12.996 ( -0.456 -0.747 0.898) 1.254 13.015 ( 0.116 0.147 -0.529) 0.561 13.015 ( 0.116 0.147 0.529) 0.561 13.050 ( -0.265 -0.445 -0.879) 1.020 13.050 ( -0.265 -0.445 0.879) 1.020 17.248 ( -1.328 -2.302 -0.597) 2.724 17.248 ( -1.328 -2.302 0.597) 2.724 17.319 ( -0.041 -0.066 -0.161) 0.179 17.319 ( -0.041 -0.066 0.161) 0.179 17.640 ( -0.275 -0.479 -2.479) 2.540 17.640 ( -0.275 -0.479 2.479) 2.540 17.676 ( -0.427 -0.707 -1.889) 2.061 17.676 ( -0.427 -0.707 1.889) 2.061 17.798 ( 1.314 2.072 -0.464) 2.497 17.798 ( 1.314 2.072 0.464) 2.497 17.877 ( -0.597 -0.871 -0.965) 1.431 17.877 ( -0.597 -0.871 0.965) 1.431 17.959 ( 1.018 2.118 -0.301) 2.369 17.959 ( 1.018 2.118 0.301) 2.369 18.025 ( 0.330 -0.425 -0.819) 0.979 18.025 ( 0.330 -0.425 0.819) 0.979 18.046 ( -0.074 0.523 -0.490) 0.721 18.046 ( -0.074 0.523 0.490) 0.721 27.315 ( -0.205 -0.367 -0.427) 0.599 27.315 ( -0.205 -0.367 0.427) 0.599 27.350 ( 0.680 1.195 -0.473) 1.454 27.350 ( 0.680 1.195 0.473) 1.454 27.460 ( -0.437 -0.762 -2.909) 3.039 27.460 ( -0.437 -0.762 2.909) 3.039 28.612 ( 0.407 0.412 -1.836) 1.925 28.612 ( 0.407 0.412 1.836) 1.925 28.663 ( 1.022 2.156 -0.754) 2.502 28.663 ( 1.022 2.156 0.754) 2.502 28.938 ( -2.244 -3.998 -7.359) 8.671 28.938 ( -2.244 -3.998 7.359) 8.671 30.040 ( 0.018 0.267 -1.471) 1.495 30.040 ( 0.018 0.267 1.471) 1.495 30.074 ( 0.794 1.157 -2.508) 2.874 30.074 ( 0.794 1.157 2.508) 2.874 33.240 ( -1.644 -2.848 -3.893) 5.096 33.240 ( -1.644 -2.848 3.893) 5.096 35.850 ( -0.330 -0.574 -1.976) 2.084 35.850 ( -0.330 -0.574 1.976) 2.084 35.975 ( 2.609 4.522 -3.744) 6.424 35.975 ( 2.609 4.522 3.744) 6.424 36.308 ( -1.619 -2.804 -8.987) 9.553 36.308 ( -1.619 -2.804 8.987) 9.553 ======================= Grid point 190 (38/40) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( -0.135 -1.945 -7.055) 7.320 1.425 ( -0.135 -1.945 7.055) 7.320 1.500 ( -2.024 -2.676 -2.952) 4.469 1.500 ( -2.024 -2.676 2.952) 4.469 2.047 ( 2.429 2.664 -1.926) 4.087 2.047 ( 2.429 2.664 1.926) 4.087 2.149 ( -6.722 3.875 -4.264) 8.853 2.149 ( -6.722 3.875 4.264) 8.853 2.372 ( 5.297 -2.866 -2.980) 6.720 2.372 ( 5.297 -2.866 2.980) 6.720 2.870 ( -0.547 0.069 -7.548) 7.568 2.870 ( -0.547 0.069 7.548) 7.568 2.939 ( 1.866 0.192 -1.116) 2.183 2.939 ( 1.866 0.192 1.116) 2.183 3.032 ( 0.209 2.984 -8.055) 8.592 3.032 ( 0.209 2.984 8.055) 8.592 3.128 ( -0.323 -3.238 -1.548) 3.604 3.128 ( -0.323 -3.238 1.548) 3.604 3.382 ( -0.098 1.582 -3.311) 3.671 3.382 ( -0.098 1.582 3.311) 3.671 3.572 ( -0.167 1.876 -7.741) 7.967 3.572 ( -0.167 1.876 7.741) 7.967 3.706 ( -0.370 -1.097 -2.852) 3.078 3.706 ( -0.370 -1.097 2.852) 3.078 3.785 ( 0.323 -4.379 -4.369) 6.194 3.785 ( 0.323 -4.379 4.369) 6.194 3.988 ( 0.614 0.177 -0.063) 0.642 3.988 ( 0.614 0.177 0.063) 0.642 4.108 ( 0.455 3.170 -4.530) 5.547 4.108 ( 0.455 3.170 4.530) 5.547 4.287 ( -0.760 -1.839 -3.778) 4.270 4.287 ( -0.760 -1.839 3.778) 4.270 4.390 ( -1.030 1.028 -7.188) 7.334 4.390 ( -1.030 1.028 7.188) 7.334 4.712 ( -0.549 -0.996 -3.244) 3.438 4.712 ( -0.549 -0.996 3.245) 3.438 5.095 ( -0.637 -1.511 -10.349) 10.479 5.095 ( -0.637 -1.511 10.349) 10.479 5.405 ( 1.761 3.094 -4.354) 5.624 5.405 ( 1.761 3.094 4.354) 5.624 5.639 ( -1.006 -2.003 -8.057) 8.363 5.639 ( -1.006 -2.003 8.057) 8.363 12.769 ( -0.059 -0.109 -2.407) 2.410 12.769 ( -0.059 -0.109 2.407) 2.410 12.821 ( 0.143 0.466 -1.182) 1.279 12.821 ( 0.143 0.466 1.182) 1.279 12.853 ( 0.200 0.191 -1.228) 1.259 12.853 ( 0.200 0.191 1.228) 1.259 12.982 ( -0.144 -0.635 -1.419) 1.561 12.982 ( -0.144 -0.635 1.419) 1.561 13.019 ( -0.119 0.446 -0.775) 0.902 13.019 ( -0.119 0.446 0.775) 0.902 13.041 ( -0.065 -0.425 -0.667) 0.793 13.041 ( -0.065 -0.425 0.667) 0.793 17.211 ( -0.599 -1.043 -0.796) 1.442 17.211 ( -0.599 -1.043 0.796) 1.442 17.318 ( 0.025 -0.074 -0.109) 0.134 17.318 ( 0.025 -0.074 0.109) 0.134 17.629 ( -0.587 0.270 -2.965) 3.034 17.629 ( -0.587 0.270 2.965) 3.034 17.671 ( 0.397 -0.664 -2.310) 2.436 17.671 ( 0.397 -0.664 2.310) 2.436 17.831 ( 0.331 0.981 -0.659) 1.227 17.831 ( 0.331 0.981 0.659) 1.227 17.861 ( -0.288 -0.275 -0.284) 0.488 17.861 ( -0.288 -0.275 0.284) 0.488 17.991 ( 0.740 1.264 -0.994) 1.770 17.991 ( 0.740 1.264 0.994) 1.770 18.030 ( -0.169 0.103 -1.798) 1.809 18.030 ( -0.169 0.103 1.798) 1.809 18.042 ( 0.114 -0.631 -0.626) 0.896 18.042 ( 0.114 -0.631 0.626) 0.896 27.309 ( 0.013 -0.404 -0.302) 0.505 27.309 ( 0.013 -0.404 0.302) 0.505 27.374 ( 0.285 1.219 -0.428) 1.323 27.374 ( 0.285 1.219 0.428) 1.323 27.444 ( -0.283 -0.732 -1.145) 1.388 27.444 ( -0.283 -0.732 1.145) 1.388 28.623 ( -0.623 1.614 -1.559) 2.329 28.623 ( -0.623 1.614 1.559) 2.329 28.709 ( 1.767 1.386 -1.690) 2.811 28.709 ( 1.767 1.386 1.690) 2.811 28.856 ( -1.337 -4.292 -4.801) 6.577 28.856 ( -1.337 -4.292 4.801) 6.577 30.043 ( -0.279 0.769 -3.230) 3.333 30.043 ( -0.279 0.769 3.230) 3.333 30.097 ( 0.447 0.634 -6.714) 6.759 30.097 ( 0.447 0.634 6.714) 6.759 33.192 ( -0.763 -1.480 -1.012) 1.948 33.192 ( -0.763 -1.480 1.012) 1.948 35.840 ( -0.085 -0.436 -2.025) 2.073 35.840 ( -0.085 -0.436 2.025) 2.073 36.067 ( 1.981 3.967 -3.507) 5.654 36.067 ( 1.981 3.967 3.507) 5.654 36.243 ( -1.587 -3.013 -8.215) 8.893 36.243 ( -1.587 -3.013 8.215) 8.893 ======================= Grid point 192 (39/40) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( 0.672 -0.046 -3.600) 3.662 1.403 ( 0.672 -0.046 3.600) 3.662 1.527 ( 4.934 -0.595 -4.702) 6.842 1.527 ( 4.934 -0.594 4.702) 6.842 2.029 ( -4.460 0.499 -3.571) 5.735 2.029 ( -4.460 0.499 3.571) 5.735 2.161 ( 0.268 6.743 -7.190) 9.861 2.161 ( 0.268 6.743 7.190) 9.861 2.373 ( 0.032 -6.098 -6.459) 8.883 2.373 ( 0.033 -6.098 6.459) 8.883 2.867 ( 0.083 0.473 -7.862) 7.877 2.867 ( 0.083 0.473 7.862) 7.877 2.936 ( -1.184 -1.165 -2.781) 3.240 2.936 ( -1.184 -1.165 2.781) 3.240 3.036 ( -2.603 1.089 -8.101) 8.578 3.036 ( -2.603 1.089 8.101) 8.578 3.134 ( 3.080 -1.502 -1.033) 3.579 3.134 ( 3.080 -1.502 1.033) 3.579 3.384 ( -0.834 0.717 -2.818) 3.025 3.384 ( -0.834 0.717 2.818) 3.025 3.575 ( -1.569 1.462 -3.065) 3.741 3.575 ( -1.569 1.462 3.065) 3.741 3.665 ( -0.406 -0.279 -1.789) 1.856 3.665 ( -0.406 -0.279 1.790) 1.856 3.817 ( 4.727 -2.578 -5.690) 7.834 3.817 ( 4.727 -2.578 5.690) 7.834 3.988 ( -0.429 -0.430 -1.284) 1.420 3.988 ( -0.429 -0.430 1.284) 1.420 4.115 ( -2.646 0.939 -3.242) 4.289 4.115 ( -2.646 0.939 3.242) 4.289 4.289 ( 2.488 -0.389 -4.322) 5.002 4.289 ( 2.488 -0.389 4.322) 5.002 4.375 ( -1.700 1.954 -6.321) 6.831 4.375 ( -1.700 1.954 6.321) 6.831 4.720 ( 1.624 -0.212 -2.194) 2.738 4.720 ( 1.624 -0.212 2.194) 2.738 5.093 ( 1.519 -0.163 -9.971) 10.087 5.093 ( 1.519 -0.163 9.971) 10.087 5.405 ( -3.545 0.015 -4.274) 5.553 5.405 ( -3.545 0.015 4.274) 5.553 5.639 ( 2.230 -0.125 -7.847) 8.158 5.639 ( 2.230 -0.125 7.847) 8.158 12.769 ( 0.132 -0.007 -2.465) 2.469 12.769 ( 0.132 -0.007 2.465) 2.469 12.821 ( -0.490 0.114 -1.491) 1.574 12.821 ( -0.490 0.114 1.491) 1.574 12.853 ( -0.261 -0.079 -1.243) 1.273 12.853 ( -0.261 -0.079 1.243) 1.273 12.982 ( 0.642 -0.203 -1.322) 1.484 12.982 ( 0.642 -0.203 1.322) 1.484 13.019 ( -0.351 0.336 -0.610) 0.780 13.019 ( -0.351 0.336 0.610) 0.780 13.041 ( 0.406 -0.157 -0.707) 0.830 13.041 ( 0.406 -0.157 0.707) 0.830 17.211 ( 1.202 -0.002 -0.781) 1.433 17.211 ( 1.202 -0.002 0.781) 1.433 17.318 ( 0.054 -0.060 -0.209) 0.224 17.318 ( 0.054 -0.060 0.209) 0.224 17.629 ( 0.064 0.645 -2.941) 3.012 17.629 ( 0.064 0.645 2.941) 3.012 17.671 ( 0.379 -0.678 -2.329) 2.455 17.671 ( 0.379 -0.678 2.329) 2.455 17.829 ( -1.110 0.262 -0.740) 1.360 17.829 ( -1.110 0.262 0.740) 1.360 17.864 ( 0.462 0.059 -0.630) 0.783 17.864 ( 0.462 0.059 0.630) 0.783 18.002 ( -1.914 -0.601 -1.090) 2.283 18.002 ( -1.914 -0.601 1.090) 2.283 18.012 ( 0.406 0.722 -0.625) 1.037 18.012 ( 0.406 0.722 0.625) 1.037 18.050 ( 0.535 -0.349 -0.468) 0.792 18.050 ( 0.535 -0.349 0.468) 0.792 27.309 ( 0.339 -0.211 -0.197) 0.445 27.309 ( 0.339 -0.211 0.197) 0.445 27.374 ( -1.190 0.359 -0.547) 1.358 27.374 ( -1.190 0.359 0.547) 1.358 27.444 ( 0.772 -0.119 -1.150) 1.391 27.444 ( 0.772 -0.119 1.150) 1.391 28.621 ( -1.192 1.332 -0.694) 1.917 28.621 ( -1.192 1.332 0.694) 1.917 28.712 ( -1.965 -0.861 -1.313) 2.515 28.712 ( -1.965 -0.861 1.313) 2.515 28.854 ( 4.362 -0.945 -4.803) 6.557 28.854 ( 4.362 -0.945 4.803) 6.557 30.045 ( -0.432 0.604 -4.189) 4.254 30.045 ( -0.432 0.604 4.189) 4.254 30.096 ( -0.858 -0.052 -7.006) 7.058 30.096 ( -0.858 -0.052 7.006) 7.058 33.192 ( 1.663 -0.079 -0.913) 1.899 33.192 ( 1.663 -0.079 0.913) 1.899 35.840 ( 0.418 -0.144 -1.789) 1.842 35.840 ( 0.418 -0.144 1.789) 1.842 36.067 ( -4.425 0.268 -2.941) 5.320 36.067 ( -4.425 0.268 2.941) 5.320 36.243 ( 3.402 -0.132 -8.159) 8.841 36.243 ( 3.402 -0.132 8.159) 8.841 ======================= Grid point 202 (40/40) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( -0.000 -0.000 0.000) 0.000 1.400 ( -0.000 0.000 0.000) 0.000 1.474 ( -0.000 -0.000 -8.753) 8.753 1.474 ( 0.000 -0.000 8.753) 8.753 2.078 ( -0.000 -0.000 -0.000) 0.000 2.078 ( 0.000 -0.000 0.000) 0.000 2.228 ( -0.000 -0.000 0.000) 0.000 2.228 ( -0.000 -0.000 0.000) 0.000 2.307 ( 0.000 -0.000 -7.363) 7.363 2.307 ( 0.000 0.000 7.363) 7.363 2.877 ( -0.000 -0.000 -7.767) 7.767 2.877 ( -0.000 -0.000 7.767) 7.767 2.930 ( -0.000 -0.000 0.000) 0.000 2.930 ( 0.000 0.000 0.000) 0.000 3.075 ( 0.000 -0.000 -13.007) 13.007 3.075 ( -0.000 0.000 13.007) 13.007 3.090 ( -0.000 -0.000 0.000) 0.000 3.090 ( -0.000 -0.000 0.000) 0.000 3.391 ( 0.000 -0.000 0.000) 0.000 3.391 ( -0.000 -0.000 0.000) 0.000 3.634 ( 0.000 -0.000 -0.000) 0.000 3.634 ( -0.000 0.000 -0.000) 0.000 3.668 ( -0.000 -0.000 0.000) 0.000 3.668 ( -0.000 0.000 0.000) 0.000 3.717 ( -0.000 -0.000 -6.019) 6.019 3.717 ( -0.000 -0.000 6.019) 6.019 3.984 ( -0.000 -0.000 0.000) 0.000 3.984 ( -0.000 -0.000 0.000) 0.000 4.162 ( -0.000 -0.000 0.000) 0.000 4.162 ( 0.000 -0.000 0.000) 0.000 4.256 ( 0.000 -0.000 0.000) 0.000 4.256 ( -0.000 -0.000 0.000) 0.000 4.405 ( -0.000 -0.000 -6.431) 6.431 4.405 ( -0.000 -0.000 6.431) 6.431 4.704 ( -0.000 -0.000 0.000) 0.000 4.704 ( -0.000 -0.000 0.000) 0.000 5.077 ( -0.000 -0.000 -12.083) 12.083 5.077 ( -0.000 -0.000 12.083) 12.083 5.444 ( -0.000 -0.000 0.000) 0.000 5.444 ( -0.000 -0.000 0.000) 0.000 5.610 ( -0.000 -0.000 0.000) 0.000 5.610 ( -0.000 -0.000 0.000) 0.000 12.768 ( -0.000 -0.000 -2.969) 2.969 12.768 ( -0.000 -0.000 2.969) 2.969 12.827 ( -0.000 -0.000 0.000) 0.000 12.827 ( -0.000 -0.000 0.000) 0.000 12.855 ( -0.000 -0.000 -0.000) 0.000 12.855 ( 0.000 -0.000 0.000) 0.000 12.974 ( -0.000 -0.000 -1.712) 1.712 12.974 ( -0.000 -0.000 1.712) 1.712 13.027 ( -0.000 -0.000 0.000) 0.000 13.027 ( -0.000 -0.000 0.000) 0.000 13.033 ( -0.000 -0.000 -0.000) 0.000 13.033 ( 0.000 0.000 -0.000) 0.000 17.200 ( -0.000 -0.000 -0.901) 0.901 17.200 ( -0.000 -0.000 0.901) 0.901 17.317 ( -0.000 -0.000 0.000) 0.000 17.317 ( -0.000 -0.000 0.000) 0.000 17.634 ( -0.000 -0.000 0.000) 0.000 17.634 ( 0.000 0.000 0.000) 0.000 17.662 ( -0.000 -0.000 -0.000) 0.000 17.662 ( -0.000 0.000 0.000) 0.000 17.841 ( 0.000 -0.000 -1.066) 1.066 17.841 ( -0.000 -0.000 1.066) 1.066 17.859 ( 0.000 -0.000 0.000) 0.000 17.859 ( 0.000 -0.000 0.000) 0.000 18.020 ( -0.000 -0.000 0.000) 0.000 18.020 ( -0.000 0.000 -0.000) 0.000 18.023 ( -0.000 0.000 -1.462) 1.462 18.023 ( 0.000 -0.000 1.462) 1.462 18.028 ( -0.000 -0.000 -0.000) 0.000 18.028 ( 0.000 -0.000 0.000) 0.000 27.304 ( -0.000 -0.000 0.000) 0.000 27.304 ( -0.000 -0.000 0.000) 0.000 27.391 ( -0.000 -0.000 -0.781) 0.781 27.391 ( 0.000 -0.000 0.781) 0.781 27.433 ( -0.000 -0.000 0.000) 0.000 27.433 ( -0.000 -0.000 0.000) 0.000 28.648 ( -0.000 -0.000 -1.848) 1.848 28.648 ( -0.000 -0.000 1.848) 1.848 28.740 ( 0.000 -0.000 -0.000) 0.000 28.740 ( 0.000 -0.000 0.000) 0.000 28.783 ( -0.000 -0.000 -0.000) 0.000 28.783 ( -0.000 -0.000 0.000) 0.000 30.053 ( -0.000 -0.000 0.000) 0.000 30.053 ( -0.000 -0.000 0.000) 0.000 30.105 ( 0.000 -0.000 -10.215) 10.215 30.105 ( 0.000 -0.000 10.215) 10.215 33.176 ( -0.000 -0.000 0.000) 0.000 33.176 ( -0.000 -0.000 0.000) 0.000 35.835 ( -0.000 -0.000 0.000) 0.000 35.835 ( -0.000 -0.000 0.000) 0.000 36.132 ( -0.000 -0.000 0.000) 0.000 36.132 ( -0.000 0.000 0.000) 0.000 36.190 ( -0.000 -0.000 -10.445) 10.445 36.190 ( 0.000 -0.000 10.445) 10.445 =================== 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 3/27648 10.0 6.621 6.621 4.354 -0.000 0.000 0.000 3/27648 20.0 1.659 1.659 3.370 0.000 0.000 -0.000 3/27648 30.0 0.946 0.946 2.369 0.000 0.000 -0.000 3/27648 40.0 0.664 0.664 1.803 0.000 0.000 -0.000 3/27648 50.0 0.516 0.516 1.459 0.000 0.000 -0.000 3/27648 60.0 0.426 0.426 1.230 0.000 0.000 -0.000 3/27648 70.0 0.365 0.365 1.067 0.000 0.000 -0.000 3/27648 80.0 0.320 0.320 0.944 0.000 0.000 -0.000 3/27648 90.0 0.286 0.286 0.848 0.000 0.000 -0.000 3/27648 100.0 0.259 0.259 0.771 0.000 0.000 -0.000 3/27648 110.0 0.237 0.237 0.707 0.000 0.000 -0.000 3/27648 120.0 0.218 0.218 0.654 0.000 0.000 -0.000 3/27648 130.0 0.202 0.202 0.608 0.000 0.000 -0.000 3/27648 140.0 0.189 0.189 0.569 0.000 0.000 -0.000 3/27648 150.0 0.177 0.177 0.535 0.000 0.000 -0.000 3/27648 160.0 0.167 0.167 0.505 0.000 0.000 -0.000 3/27648 170.0 0.158 0.158 0.479 0.000 0.000 -0.000 3/27648 180.0 0.150 0.150 0.456 0.000 0.000 -0.000 3/27648 190.0 0.143 0.143 0.435 0.000 0.000 -0.000 3/27648 200.0 0.137 0.137 0.416 0.000 0.000 -0.000 3/27648 210.0 0.131 0.131 0.399 0.000 0.000 -0.000 3/27648 220.0 0.126 0.126 0.384 0.000 0.000 -0.000 3/27648 230.0 0.121 0.121 0.371 0.000 0.000 -0.000 3/27648 240.0 0.117 0.117 0.359 0.000 0.000 -0.000 3/27648 250.0 0.113 0.113 0.347 0.000 0.000 -0.000 3/27648 260.0 0.110 0.110 0.337 0.000 0.000 -0.000 3/27648 270.0 0.106 0.106 0.328 0.000 0.000 -0.000 3/27648 280.0 0.103 0.103 0.319 0.000 0.000 -0.000 3/27648 290.0 0.100 0.100 0.311 0.000 0.000 -0.000 3/27648 300.0 0.098 0.098 0.304 0.000 0.000 -0.000 3/27648 310.0 0.095 0.095 0.297 0.000 0.000 -0.000 3/27648 320.0 0.093 0.093 0.291 0.000 0.000 -0.000 3/27648 330.0 0.091 0.091 0.285 0.000 0.000 -0.000 3/27648 340.0 0.089 0.089 0.280 0.000 0.000 -0.000 3/27648 350.0 0.087 0.087 0.274 0.000 0.000 -0.000 3/27648 360.0 0.085 0.085 0.270 0.000 0.000 -0.000 3/27648 370.0 0.084 0.084 0.265 0.000 0.000 -0.000 3/27648 380.0 0.082 0.082 0.261 0.000 0.000 -0.000 3/27648 390.0 0.080 0.080 0.256 0.000 0.000 -0.000 3/27648 400.0 0.079 0.079 0.253 0.000 0.000 -0.000 3/27648 410.0 0.078 0.078 0.249 0.000 0.000 -0.000 3/27648 420.0 0.076 0.076 0.245 0.000 0.000 -0.000 3/27648 430.0 0.075 0.075 0.242 0.000 0.000 -0.000 3/27648 440.0 0.074 0.074 0.238 0.000 0.000 -0.000 3/27648 450.0 0.073 0.073 0.235 0.000 0.000 -0.000 3/27648 460.0 0.071 0.071 0.232 0.000 0.000 -0.000 3/27648 470.0 0.070 0.070 0.229 0.000 0.000 -0.000 3/27648 480.0 0.069 0.069 0.226 0.000 0.000 -0.000 3/27648 490.0 0.068 0.068 0.223 0.000 0.000 -0.000 3/27648 500.0 0.067 0.067 0.221 0.000 0.000 -0.000 3/27648 510.0 0.066 0.066 0.218 0.000 0.000 -0.000 3/27648 520.0 0.065 0.065 0.215 0.000 0.000 -0.000 3/27648 530.0 0.064 0.064 0.213 0.000 0.000 -0.000 3/27648 540.0 0.064 0.064 0.210 0.000 0.000 -0.000 3/27648 550.0 0.063 0.063 0.208 0.000 0.000 -0.000 3/27648 560.0 0.062 0.062 0.206 0.000 0.000 -0.000 3/27648 570.0 0.061 0.061 0.204 0.000 0.000 -0.000 3/27648 580.0 0.060 0.060 0.201 0.000 0.000 -0.000 3/27648 590.0 0.060 0.060 0.199 0.000 0.000 -0.000 3/27648 600.0 0.059 0.059 0.197 0.000 0.000 -0.000 3/27648 610.0 0.058 0.058 0.195 0.000 0.000 -0.000 3/27648 620.0 0.057 0.057 0.193 0.000 0.000 -0.000 3/27648 630.0 0.057 0.057 0.191 0.000 0.000 -0.000 3/27648 640.0 0.056 0.056 0.189 0.000 0.000 -0.000 3/27648 650.0 0.055 0.055 0.187 0.000 0.000 -0.000 3/27648 660.0 0.055 0.055 0.185 0.000 0.000 -0.000 3/27648 670.0 0.054 0.054 0.183 0.000 0.000 -0.000 3/27648 680.0 0.054 0.054 0.182 0.000 0.000 -0.000 3/27648 690.0 0.053 0.053 0.180 0.000 0.000 -0.000 3/27648 700.0 0.052 0.052 0.178 0.000 0.000 -0.000 3/27648 710.0 0.052 0.052 0.176 0.000 0.000 -0.000 3/27648 720.0 0.051 0.051 0.175 0.000 0.000 -0.000 3/27648 730.0 0.051 0.051 0.173 0.000 0.000 -0.000 3/27648 740.0 0.050 0.050 0.171 0.000 0.000 -0.000 3/27648 750.0 0.050 0.050 0.170 0.000 0.000 -0.000 3/27648 760.0 0.049 0.049 0.168 0.000 0.000 -0.000 3/27648 770.0 0.049 0.049 0.167 0.000 0.000 -0.000 3/27648 780.0 0.048 0.048 0.165 0.000 0.000 -0.000 3/27648 790.0 0.048 0.048 0.164 0.000 0.000 -0.000 3/27648 800.0 0.047 0.047 0.162 0.000 0.000 -0.000 3/27648 810.0 0.047 0.047 0.161 0.000 0.000 -0.000 3/27648 820.0 0.046 0.046 0.159 0.000 0.000 -0.000 3/27648 830.0 0.046 0.046 0.158 0.000 0.000 -0.000 3/27648 840.0 0.045 0.045 0.157 0.000 0.000 -0.000 3/27648 850.0 0.045 0.045 0.155 0.000 0.000 -0.000 3/27648 860.0 0.044 0.044 0.154 0.000 0.000 -0.000 3/27648 870.0 0.044 0.044 0.153 0.000 0.000 -0.000 3/27648 880.0 0.044 0.044 0.151 0.000 0.000 -0.000 3/27648 890.0 0.043 0.043 0.150 0.000 0.000 -0.000 3/27648 900.0 0.043 0.043 0.149 0.000 0.000 -0.000 3/27648 910.0 0.042 0.042 0.148 0.000 0.000 -0.000 3/27648 920.0 0.042 0.042 0.146 0.000 0.000 -0.000 3/27648 930.0 0.042 0.042 0.145 0.000 0.000 -0.000 3/27648 940.0 0.041 0.041 0.144 0.000 0.000 -0.000 3/27648 950.0 0.041 0.041 0.143 0.000 0.000 -0.000 3/27648 960.0 0.041 0.041 0.142 0.000 0.000 -0.000 3/27648 970.0 0.040 0.040 0.141 0.000 0.000 -0.000 3/27648 980.0 0.040 0.040 0.139 0.000 0.000 -0.000 3/27648 990.0 0.040 0.040 0.138 0.000 0.000 -0.000 3/27648 1000.0 0.039 0.039 0.137 0.000 0.000 -0.000 3/27648 Thermal conductivity related properties were written into "kappa-m668.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 01:00:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|