----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 02:39:49]------------------------- 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 9.290598938187287 0.000000000000000 0.000000000000000 b -4.645299469093644 8.045894696842922 0.000000000000000 c 0.000000000000000 0.000000000000000 5.730837990000000 Atomic positions (fractional): *1 Sm 0.33333333333333 0.66666666666667 0.75000000000000 150.360 2 Sm 0.66666666666667 0.33333333333333 0.25000000000000 150.360 *3 Cl 0.29384701344038 0.38691678500209 0.25000000000000 35.453 4 Cl 0.61308321499791 0.90693022843829 0.25000000000000 35.453 5 Cl 0.09306977156171 0.70615298655962 0.25000000000000 35.453 6 Cl 0.90693022843829 0.29384701344038 0.75000000000000 35.453 7 Cl 0.38691678500209 0.09306977156171 0.75000000000000 35.453 8 Cl 0.70615298655962 0.61308321499791 0.75000000000000 35.453 *9 O 0.19404376733843 0.21206783067800 0.25000000000000 15.999 *10 O 0.52838791188516 0.55651285715971 0.75000000000000 15.999 *11 O 0.25725250225347 0.45719792803522 0.04489418711283 15.999 12 O 0.25725250225347 0.45719792803522 0.45510581288717 15.999 13 O 0.02812494527455 0.47161208811484 0.75000000000000 15.999 14 O 0.54280207196478 0.80005457421825 0.45510581288717 15.999 15 O 0.54280207196478 0.80005457421825 0.04489418711283 15.999 16 O 0.78793216932200 0.98197593666043 0.25000000000000 15.999 17 O 0.19994542578175 0.74274749774653 0.04489418711283 15.999 18 O 0.19994542578175 0.74274749774653 0.45510581288717 15.999 19 O 0.98197593666043 0.19404376733843 0.75000000000000 15.999 20 O 0.55651285715971 0.02812494527455 0.25000000000000 15.999 21 O 0.44348714284029 0.97187505472545 0.75000000000000 15.999 22 O 0.01802406333957 0.80595623266157 0.25000000000000 15.999 23 O 0.80005457421825 0.25725250225347 0.54489418711283 15.999 24 O 0.80005457421825 0.25725250225347 0.95510581288717 15.999 25 O 0.21206783067800 0.01802406333957 0.75000000000000 15.999 26 O 0.45719792803522 0.19994542578175 0.95510581288717 15.999 27 O 0.45719792803522 0.19994542578175 0.54489418711283 15.999 28 O 0.97187505472545 0.52838791188516 0.25000000000000 15.999 29 O 0.74274749774653 0.54280207196478 0.95510581288717 15.999 30 O 0.74274749774653 0.54280207196478 0.54489418711283 15.999 31 O 0.47161208811484 0.44348714284029 0.25000000000000 15.999 32 O 0.80595623266157 0.78793216932200 0.75000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.290598938187287 0.000000000000000 0.000000000000000 b -4.645299469093644 8.045894696842922 0.000000000000000 c 0.000000000000000 0.000000000000000 5.730837990000000 Atomic positions (fractional): *1 Sm 0.33333333333333 0.66666666666667 0.75000000000000 150.360 > 1 2 Sm 0.66666666666667 0.33333333333333 0.25000000000000 150.360 > 2 *3 Cl 0.29384701344038 0.38691678500209 0.25000000000000 35.453 > 3 4 Cl 0.61308321499791 0.90693022843829 0.25000000000000 35.453 > 4 5 Cl 0.09306977156171 0.70615298655962 0.25000000000000 35.453 > 5 6 Cl 0.90693022843829 0.29384701344038 0.75000000000000 35.453 > 6 7 Cl 0.38691678500209 0.09306977156171 0.75000000000000 35.453 > 7 8 Cl 0.70615298655962 0.61308321499791 0.75000000000000 35.453 > 8 *9 O 0.19404376733843 0.21206783067800 0.25000000000000 15.999 > 9 *10 O 0.52838791188516 0.55651285715971 0.75000000000000 15.999 > 10 *11 O 0.25725250225347 0.45719792803522 0.04489418711283 15.999 > 11 12 O 0.25725250225347 0.45719792803522 0.45510581288717 15.999 > 12 13 O 0.02812494527455 0.47161208811484 0.75000000000000 15.999 > 13 14 O 0.54280207196478 0.80005457421825 0.45510581288717 15.999 > 14 15 O 0.54280207196478 0.80005457421825 0.04489418711283 15.999 > 15 16 O 0.78793216932200 0.98197593666043 0.25000000000000 15.999 > 16 17 O 0.19994542578175 0.74274749774653 0.04489418711283 15.999 > 17 18 O 0.19994542578175 0.74274749774653 0.45510581288717 15.999 > 18 19 O 0.98197593666043 0.19404376733843 0.75000000000000 15.999 > 19 20 O 0.55651285715971 0.02812494527455 0.25000000000000 15.999 > 20 21 O 0.44348714284029 0.97187505472545 0.75000000000000 15.999 > 21 22 O 0.01802406333957 0.80595623266157 0.25000000000000 15.999 > 22 23 O 0.80005457421825 0.25725250225347 0.54489418711283 15.999 > 23 24 O 0.80005457421825 0.25725250225347 0.95510581288717 15.999 > 24 25 O 0.21206783067800 0.01802406333957 0.75000000000000 15.999 > 25 26 O 0.45719792803522 0.19994542578175 0.95510581288717 15.999 > 26 27 O 0.45719792803522 0.19994542578175 0.54489418711283 15.999 > 27 28 O 0.97187505472545 0.52838791188516 0.25000000000000 15.999 > 28 29 O 0.74274749774653 0.54280207196478 0.95510581288717 15.999 > 29 30 O 0.74274749774653 0.54280207196478 0.54489418711283 15.999 > 30 31 O 0.47161208811484 0.44348714284029 0.25000000000000 15.999 > 31 32 O 0.80595623266157 0.78793216932200 0.75000000000000 15.999 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.290598938187287 0.000000000000000 0.000000000000000 b -4.645299469093644 8.045894696842922 0.000000000000000 c 0.000000000000000 0.000000000000000 11.461675980000001 Atomic positions (fractional): *1 Sm 0.33333333333333 0.66666666666667 0.37500000000000 150.360 > 1 2 Sm 0.33333333333333 0.66666666666667 0.87500000000000 150.360 > 1 3 Sm 0.66666666666667 0.33333333333333 0.12500000000000 150.360 > 2 4 Sm 0.66666666666667 0.33333333333333 0.62500000000000 150.360 > 2 *5 Cl 0.29384701344038 0.38691678500209 0.12500000000000 35.453 > 3 6 Cl 0.29384701344038 0.38691678500209 0.62500000000000 35.453 > 3 7 Cl 0.61308321499791 0.90693022843829 0.12500000000000 35.453 > 4 8 Cl 0.61308321499791 0.90693022843829 0.62500000000000 35.453 > 4 9 Cl 0.09306977156171 0.70615298655962 0.12500000000000 35.453 > 5 10 Cl 0.09306977156171 0.70615298655962 0.62500000000000 35.453 > 5 11 Cl 0.90693022843829 0.29384701344038 0.37500000000000 35.453 > 6 12 Cl 0.90693022843829 0.29384701344038 0.87500000000000 35.453 > 6 13 Cl 0.38691678500209 0.09306977156171 0.37500000000000 35.453 > 7 14 Cl 0.38691678500209 0.09306977156171 0.87500000000000 35.453 > 7 15 Cl 0.70615298655962 0.61308321499791 0.37500000000000 35.453 > 8 16 Cl 0.70615298655962 0.61308321499791 0.87500000000000 35.453 > 8 *17 O 0.19404376733843 0.21206783067800 0.12500000000000 15.999 > 9 18 O 0.19404376733843 0.21206783067800 0.62500000000000 15.999 > 9 *19 O 0.52838791188516 0.55651285715971 0.37500000000000 15.999 > 10 20 O 0.52838791188516 0.55651285715971 0.87500000000000 15.999 > 10 *21 O 0.25725250225347 0.45719792803522 0.02244709355642 15.999 > 11 22 O 0.25725250225347 0.45719792803522 0.52244709355642 15.999 > 11 23 O 0.25725250225347 0.45719792803522 0.22755290644358 15.999 > 12 24 O 0.25725250225347 0.45719792803522 0.72755290644358 15.999 > 12 25 O 0.02812494527455 0.47161208811484 0.37500000000000 15.999 > 13 26 O 0.02812494527455 0.47161208811484 0.87500000000000 15.999 > 13 27 O 0.54280207196478 0.80005457421825 0.22755290644358 15.999 > 14 28 O 0.54280207196478 0.80005457421825 0.72755290644358 15.999 > 14 29 O 0.54280207196478 0.80005457421825 0.02244709355642 15.999 > 15 30 O 0.54280207196478 0.80005457421825 0.52244709355642 15.999 > 15 31 O 0.78793216932200 0.98197593666043 0.12500000000000 15.999 > 16 32 O 0.78793216932200 0.98197593666043 0.62500000000000 15.999 > 16 33 O 0.19994542578175 0.74274749774653 0.02244709355642 15.999 > 17 34 O 0.19994542578175 0.74274749774653 0.52244709355642 15.999 > 17 35 O 0.19994542578175 0.74274749774653 0.22755290644358 15.999 > 18 36 O 0.19994542578175 0.74274749774653 0.72755290644358 15.999 > 18 37 O 0.98197593666043 0.19404376733843 0.37500000000000 15.999 > 19 38 O 0.98197593666043 0.19404376733843 0.87500000000000 15.999 > 19 39 O 0.55651285715971 0.02812494527455 0.12500000000000 15.999 > 20 40 O 0.55651285715971 0.02812494527455 0.62500000000000 15.999 > 20 41 O 0.44348714284029 0.97187505472545 0.37500000000000 15.999 > 21 42 O 0.44348714284029 0.97187505472545 0.87500000000000 15.999 > 21 43 O 0.01802406333957 0.80595623266157 0.12500000000000 15.999 > 22 44 O 0.01802406333957 0.80595623266157 0.62500000000000 15.999 > 22 45 O 0.80005457421825 0.25725250225347 0.27244709355642 15.999 > 23 46 O 0.80005457421825 0.25725250225347 0.77244709355642 15.999 > 23 47 O 0.80005457421825 0.25725250225347 0.47755290644358 15.999 > 24 48 O 0.80005457421825 0.25725250225347 0.97755290644358 15.999 > 24 49 O 0.21206783067800 0.01802406333957 0.37500000000000 15.999 > 25 50 O 0.21206783067800 0.01802406333957 0.87500000000000 15.999 > 25 51 O 0.45719792803522 0.19994542578175 0.47755290644358 15.999 > 26 52 O 0.45719792803522 0.19994542578175 0.97755290644358 15.999 > 26 53 O 0.45719792803522 0.19994542578175 0.27244709355642 15.999 > 27 54 O 0.45719792803522 0.19994542578175 0.77244709355642 15.999 > 27 55 O 0.97187505472545 0.52838791188516 0.12500000000000 15.999 > 28 56 O 0.97187505472545 0.52838791188516 0.62500000000000 15.999 > 28 57 O 0.74274749774653 0.54280207196478 0.47755290644358 15.999 > 29 58 O 0.74274749774653 0.54280207196478 0.97755290644358 15.999 > 29 59 O 0.74274749774653 0.54280207196478 0.27244709355642 15.999 > 30 60 O 0.74274749774653 0.54280207196478 0.77244709355642 15.999 > 30 61 O 0.47161208811484 0.44348714284029 0.12500000000000 15.999 > 31 62 O 0.47161208811484 0.44348714284029 0.62500000000000 15.999 > 31 63 O 0.80595623266157 0.78793216932200 0.37500000000000 15.999 > 32 64 O 0.80595623266157 0.78793216932200 0.87500000000000 15.999 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6557164 -0.0000001 0.0000000 0.0000001 2.6557164 0.0000000 0.0000000 0.0000000 2.8426979 -------------------------- Born effective charges -------------------------- 1 Sm 4.2345837 -0.6032303 0.0000000 0.6032303 4.2345837 0.0000000 0.0000000 0.0000000 5.4127362 2 Sm 4.2345837 -0.6032303 0.0000000 0.6032303 4.2345837 0.0000000 0.0000000 0.0000000 5.4127362 3 Cl 3.9226496 -0.0574553 0.0000000 -0.9554011 2.9706951 0.0000000 0.0000000 0.0000000 3.9676363 4 Cl 2.7701040 0.2899786 0.0000000 -0.6079672 4.1232406 0.0000000 0.0000000 0.0000000 3.9676363 5 Cl 3.6472634 1.1143954 0.0000000 0.2164496 3.2460812 0.0000000 0.0000000 0.0000000 3.9676363 6 Cl 3.6472634 1.1143954 0.0000000 0.2164496 3.2460812 0.0000000 0.0000000 0.0000000 3.9676363 7 Cl 2.7701040 0.2899786 0.0000000 -0.6079672 4.1232406 0.0000000 0.0000000 0.0000000 3.9676363 8 Cl 3.9226496 -0.0574553 0.0000000 -0.9554011 2.9706951 0.0000000 0.0000000 0.0000000 3.9676363 9 O -0.6568755 0.0070349 0.0000000 0.0843332 -1.2433738 0.0000000 0.0000000 0.0000000 -0.6474927 10 O -2.6085123 -0.1493839 0.0000000 0.2664941 -0.7302539 0.0000000 0.0000000 0.0000000 -0.7627304 11 O -1.0936669 0.4189737 -0.6418198 0.4202817 -1.1450255 0.7699616 -0.6463420 0.8711813 -2.1808293 12 O -1.0936669 0.4189737 0.6418198 0.4202817 -1.1450255 -0.7699616 0.6463420 -0.8711813 -2.1808293 13 O -1.2505287 -1.0505263 0.0000000 -0.6346483 -2.0882375 0.0000000 0.0000000 0.0000000 -0.7627304 14 O -0.7687776 -0.2327068 0.3458964 -0.2313988 -1.4699149 0.9408131 0.4312941 0.9953393 -2.1808293 15 O -0.7687776 -0.2327068 -0.3458964 -0.2313988 -1.4699149 -0.9408131 -0.4312941 -0.9953393 -2.1808293 16 O -1.0571857 -0.3154524 0.0000000 -0.2381541 -0.8430636 0.0000000 0.0000000 0.0000000 -0.6474927 17 O -1.4955942 -0.1882289 0.9877162 -0.1869209 -0.7430983 0.1708515 1.0776362 0.1241580 -2.1808293 18 O -1.4955942 -0.1882289 -0.9877162 -0.1869209 -0.7430983 -0.1708515 -1.0776362 -0.1241580 -2.1808293 19 O -1.1363128 0.1924700 0.0000000 0.2697684 -0.7639366 0.0000000 0.0000000 0.0000000 -0.6474927 20 O -1.1491083 0.5760932 0.0000000 0.9919711 -2.1896579 0.0000000 0.0000000 0.0000000 -0.7627304 21 O -1.1491083 0.5760932 0.0000000 0.9919711 -2.1896579 0.0000000 0.0000000 0.0000000 -0.7627304 22 O -1.1363128 0.1924700 0.0000000 0.2697684 -0.7639366 0.0000000 0.0000000 0.0000000 -0.6474927 23 O -1.4955942 -0.1882289 -0.9877162 -0.1869209 -0.7430983 -0.1708515 -1.0776362 -0.1241580 -2.1808293 24 O -1.4955942 -0.1882289 0.9877162 -0.1869209 -0.7430983 0.1708515 1.0776362 0.1241580 -2.1808293 25 O -1.0571857 -0.3154524 0.0000000 -0.2381541 -0.8430636 0.0000000 0.0000000 0.0000000 -0.6474927 26 O -0.7687776 -0.2327068 -0.3458964 -0.2313988 -1.4699149 -0.9408131 -0.4312941 -0.9953393 -2.1808293 27 O -0.7687776 -0.2327068 0.3458964 -0.2313988 -1.4699149 0.9408131 0.4312941 0.9953393 -2.1808293 28 O -1.2505287 -1.0505263 0.0000000 -0.6346483 -2.0882375 0.0000000 0.0000000 0.0000000 -0.7627304 29 O -1.0936669 0.4189737 -0.6418198 0.4202817 -1.1450255 0.7699616 -0.6463420 0.8711813 -2.1808293 30 O -1.0936669 0.4189737 0.6418198 0.4202817 -1.1450255 -0.7699616 0.6463420 -0.8711813 -2.1808293 31 O -2.6085123 -0.1493839 0.0000000 0.2664941 -0.7302539 0.0000000 0.0000000 0.0000000 -0.7627304 32 O -0.6568755 0.0070349 0.0000000 0.0843332 -1.2433738 0.0000000 0.0000000 0.0000000 -0.6474927 ---------------------------------------------------------------------------- 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: 366 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: 0.449 Solver_block: 200 / 320 - Time: 0.452 Solver_block: 300 / 320 - Time: 0.452 Solver_block: 320 / 320 - Time: 0.115 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.484 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 192/192 Permutation basis: 9312/9312 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 810 Number of blocks in projector: 366 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 112 Use standard eigh solver. Tree of FC basis block matrices: - (810, 784), data: False |-- (112, 107), data: True |-- (274, 270), data: True |-- (424, 407), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 02:39:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 02:39:59]------------------------- 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 9.290598938187287 0.000000000000000 0.000000000000000 b -4.645299469093644 8.045894696842922 0.000000000000000 c 0.000000000000000 0.000000000000000 5.730837990000000 Atomic positions (fractional): 1 Sm 0.33333333333333 0.66666666666667 0.75000000000000 150.360 2 Sm 0.66666666666667 0.33333333333333 0.25000000000000 150.360 3 Cl 0.29384701344038 0.38691678500209 0.25000000000000 35.453 4 Cl 0.61308321499791 0.90693022843829 0.25000000000000 35.453 5 Cl 0.09306977156171 0.70615298655962 0.25000000000000 35.453 6 Cl 0.90693022843829 0.29384701344038 0.75000000000000 35.453 7 Cl 0.38691678500209 0.09306977156171 0.75000000000000 35.453 8 Cl 0.70615298655962 0.61308321499791 0.75000000000000 35.453 9 O 0.19404376733843 0.21206783067800 0.25000000000000 15.999 10 O 0.52838791188516 0.55651285715971 0.75000000000000 15.999 11 O 0.25725250225347 0.45719792803522 0.04489418711283 15.999 12 O 0.25725250225347 0.45719792803522 0.45510581288717 15.999 13 O 0.02812494527455 0.47161208811484 0.75000000000000 15.999 14 O 0.54280207196478 0.80005457421825 0.45510581288717 15.999 15 O 0.54280207196478 0.80005457421825 0.04489418711283 15.999 16 O 0.78793216932200 0.98197593666043 0.25000000000000 15.999 17 O 0.19994542578175 0.74274749774653 0.04489418711283 15.999 18 O 0.19994542578175 0.74274749774653 0.45510581288717 15.999 19 O 0.98197593666043 0.19404376733843 0.75000000000000 15.999 20 O 0.55651285715971 0.02812494527455 0.25000000000000 15.999 21 O 0.44348714284029 0.97187505472545 0.75000000000000 15.999 22 O 0.01802406333957 0.80595623266157 0.25000000000000 15.999 23 O 0.80005457421825 0.25725250225347 0.54489418711283 15.999 24 O 0.80005457421825 0.25725250225347 0.95510581288717 15.999 25 O 0.21206783067800 0.01802406333957 0.75000000000000 15.999 26 O 0.45719792803522 0.19994542578175 0.95510581288717 15.999 27 O 0.45719792803522 0.19994542578175 0.54489418711283 15.999 28 O 0.97187505472545 0.52838791188516 0.25000000000000 15.999 29 O 0.74274749774653 0.54280207196478 0.95510581288717 15.999 30 O 0.74274749774653 0.54280207196478 0.54489418711283 15.999 31 O 0.47161208811484 0.44348714284029 0.25000000000000 15.999 32 O 0.80595623266157 0.78793216932200 0.75000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.290598938187287 0.000000000000000 0.000000000000000 b -4.645299469093644 8.045894696842922 0.000000000000000 c 0.000000000000000 0.000000000000000 11.461675980000001 Atomic positions (fractional): 1 Sm 0.33333333333333 0.66666666666667 0.37500000000000 150.360 > 1 2 Sm 0.33333333333333 0.66666666666667 0.87500000000000 150.360 > 1 3 Sm 0.66666666666667 0.33333333333333 0.12500000000000 150.360 > 3 4 Sm 0.66666666666667 0.33333333333333 0.62500000000000 150.360 > 3 5 Cl 0.29384701344038 0.38691678500209 0.12500000000000 35.453 > 5 6 Cl 0.29384701344038 0.38691678500209 0.62500000000000 35.453 > 5 7 Cl 0.61308321499791 0.90693022843829 0.12500000000000 35.453 > 7 8 Cl 0.61308321499791 0.90693022843829 0.62500000000000 35.453 > 7 9 Cl 0.09306977156171 0.70615298655962 0.12500000000000 35.453 > 9 10 Cl 0.09306977156171 0.70615298655962 0.62500000000000 35.453 > 9 11 Cl 0.90693022843829 0.29384701344038 0.37500000000000 35.453 > 11 12 Cl 0.90693022843829 0.29384701344038 0.87500000000000 35.453 > 11 13 Cl 0.38691678500209 0.09306977156171 0.37500000000000 35.453 > 13 14 Cl 0.38691678500209 0.09306977156171 0.87500000000000 35.453 > 13 15 Cl 0.70615298655962 0.61308321499791 0.37500000000000 35.453 > 15 16 Cl 0.70615298655962 0.61308321499791 0.87500000000000 35.453 > 15 17 O 0.19404376733843 0.21206783067800 0.12500000000000 15.999 > 17 18 O 0.19404376733843 0.21206783067800 0.62500000000000 15.999 > 17 19 O 0.52838791188516 0.55651285715971 0.37500000000000 15.999 > 19 20 O 0.52838791188516 0.55651285715971 0.87500000000000 15.999 > 19 21 O 0.25725250225347 0.45719792803522 0.02244709355642 15.999 > 21 22 O 0.25725250225347 0.45719792803522 0.52244709355642 15.999 > 21 23 O 0.25725250225347 0.45719792803522 0.22755290644358 15.999 > 23 24 O 0.25725250225347 0.45719792803522 0.72755290644358 15.999 > 23 25 O 0.02812494527455 0.47161208811484 0.37500000000000 15.999 > 25 26 O 0.02812494527455 0.47161208811484 0.87500000000000 15.999 > 25 27 O 0.54280207196478 0.80005457421825 0.22755290644358 15.999 > 27 28 O 0.54280207196478 0.80005457421825 0.72755290644358 15.999 > 27 29 O 0.54280207196478 0.80005457421825 0.02244709355642 15.999 > 29 30 O 0.54280207196478 0.80005457421825 0.52244709355642 15.999 > 29 31 O 0.78793216932200 0.98197593666043 0.12500000000000 15.999 > 31 32 O 0.78793216932200 0.98197593666043 0.62500000000000 15.999 > 31 33 O 0.19994542578175 0.74274749774653 0.02244709355642 15.999 > 33 34 O 0.19994542578175 0.74274749774653 0.52244709355642 15.999 > 33 35 O 0.19994542578175 0.74274749774653 0.22755290644358 15.999 > 35 36 O 0.19994542578175 0.74274749774653 0.72755290644358 15.999 > 35 37 O 0.98197593666043 0.19404376733843 0.37500000000000 15.999 > 37 38 O 0.98197593666043 0.19404376733843 0.87500000000000 15.999 > 37 39 O 0.55651285715971 0.02812494527455 0.12500000000000 15.999 > 39 40 O 0.55651285715971 0.02812494527455 0.62500000000000 15.999 > 39 41 O 0.44348714284029 0.97187505472545 0.37500000000000 15.999 > 41 42 O 0.44348714284029 0.97187505472545 0.87500000000000 15.999 > 41 43 O 0.01802406333957 0.80595623266157 0.12500000000000 15.999 > 43 44 O 0.01802406333957 0.80595623266157 0.62500000000000 15.999 > 43 45 O 0.80005457421825 0.25725250225347 0.27244709355642 15.999 > 45 46 O 0.80005457421825 0.25725250225347 0.77244709355642 15.999 > 45 47 O 0.80005457421825 0.25725250225347 0.47755290644358 15.999 > 47 48 O 0.80005457421825 0.25725250225347 0.97755290644358 15.999 > 47 49 O 0.21206783067800 0.01802406333957 0.37500000000000 15.999 > 49 50 O 0.21206783067800 0.01802406333957 0.87500000000000 15.999 > 49 51 O 0.45719792803522 0.19994542578175 0.47755290644358 15.999 > 51 52 O 0.45719792803522 0.19994542578175 0.97755290644358 15.999 > 51 53 O 0.45719792803522 0.19994542578175 0.27244709355642 15.999 > 53 54 O 0.45719792803522 0.19994542578175 0.77244709355642 15.999 > 53 55 O 0.97187505472545 0.52838791188516 0.12500000000000 15.999 > 55 56 O 0.97187505472545 0.52838791188516 0.62500000000000 15.999 > 55 57 O 0.74274749774653 0.54280207196478 0.47755290644358 15.999 > 57 58 O 0.74274749774653 0.54280207196478 0.97755290644358 15.999 > 57 59 O 0.74274749774653 0.54280207196478 0.27244709355642 15.999 > 59 60 O 0.74274749774653 0.54280207196478 0.77244709355642 15.999 > 59 61 O 0.47161208811484 0.44348714284029 0.12500000000000 15.999 > 61 62 O 0.47161208811484 0.44348714284029 0.62500000000000 15.999 > 61 63 O 0.80595623266157 0.78793216932200 0.37500000000000 15.999 > 63 64 O 0.80595623266157 0.78793216932200 0.87500000000000 15.999 > 63 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6557164 -0.0000001 0.0000000 0.0000001 2.6557164 0.0000000 0.0000000 0.0000000 2.8426979 -------------------------- Born effective charges -------------------------- 1 Sm 4.2345837 -0.6032303 0.0000000 0.6032303 4.2345837 0.0000000 0.0000000 0.0000000 5.4127362 2 Sm 4.2345837 -0.6032303 0.0000000 0.6032303 4.2345837 0.0000000 0.0000000 0.0000000 5.4127362 3 Cl 3.9226496 -0.0574553 0.0000000 -0.9554011 2.9706951 0.0000000 0.0000000 0.0000000 3.9676363 4 Cl 2.7701040 0.2899786 0.0000000 -0.6079672 4.1232406 0.0000000 0.0000000 0.0000000 3.9676363 5 Cl 3.6472634 1.1143954 0.0000000 0.2164496 3.2460812 0.0000000 0.0000000 0.0000000 3.9676363 6 Cl 3.6472634 1.1143954 0.0000000 0.2164496 3.2460812 0.0000000 0.0000000 0.0000000 3.9676363 7 Cl 2.7701040 0.2899786 0.0000000 -0.6079672 4.1232406 0.0000000 0.0000000 0.0000000 3.9676363 8 Cl 3.9226496 -0.0574553 0.0000000 -0.9554011 2.9706951 0.0000000 0.0000000 0.0000000 3.9676363 9 O -0.6568755 0.0070349 0.0000000 0.0843332 -1.2433738 0.0000000 0.0000000 0.0000000 -0.6474927 10 O -2.6085123 -0.1493839 0.0000000 0.2664941 -0.7302539 0.0000000 0.0000000 0.0000000 -0.7627304 11 O -1.0936669 0.4189737 -0.6418198 0.4202817 -1.1450255 0.7699616 -0.6463420 0.8711813 -2.1808293 12 O -1.0936669 0.4189737 0.6418198 0.4202817 -1.1450255 -0.7699616 0.6463420 -0.8711813 -2.1808293 13 O -1.2505287 -1.0505263 0.0000000 -0.6346483 -2.0882375 0.0000000 0.0000000 0.0000000 -0.7627304 14 O -0.7687776 -0.2327068 0.3458964 -0.2313988 -1.4699149 0.9408131 0.4312941 0.9953393 -2.1808293 15 O -0.7687776 -0.2327068 -0.3458964 -0.2313988 -1.4699149 -0.9408131 -0.4312941 -0.9953393 -2.1808293 16 O -1.0571857 -0.3154524 0.0000000 -0.2381541 -0.8430636 0.0000000 0.0000000 0.0000000 -0.6474927 17 O -1.4955942 -0.1882289 0.9877162 -0.1869209 -0.7430983 0.1708515 1.0776362 0.1241580 -2.1808293 18 O -1.4955942 -0.1882289 -0.9877162 -0.1869209 -0.7430983 -0.1708515 -1.0776362 -0.1241580 -2.1808293 19 O -1.1363128 0.1924700 0.0000000 0.2697684 -0.7639366 0.0000000 0.0000000 0.0000000 -0.6474927 20 O -1.1491083 0.5760932 0.0000000 0.9919711 -2.1896579 0.0000000 0.0000000 0.0000000 -0.7627304 21 O -1.1491083 0.5760932 0.0000000 0.9919711 -2.1896579 0.0000000 0.0000000 0.0000000 -0.7627304 22 O -1.1363128 0.1924700 0.0000000 0.2697684 -0.7639366 0.0000000 0.0000000 0.0000000 -0.6474927 23 O -1.4955942 -0.1882289 -0.9877162 -0.1869209 -0.7430983 -0.1708515 -1.0776362 -0.1241580 -2.1808293 24 O -1.4955942 -0.1882289 0.9877162 -0.1869209 -0.7430983 0.1708515 1.0776362 0.1241580 -2.1808293 25 O -1.0571857 -0.3154524 0.0000000 -0.2381541 -0.8430636 0.0000000 0.0000000 0.0000000 -0.6474927 26 O -0.7687776 -0.2327068 -0.3458964 -0.2313988 -1.4699149 -0.9408131 -0.4312941 -0.9953393 -2.1808293 27 O -0.7687776 -0.2327068 0.3458964 -0.2313988 -1.4699149 0.9408131 0.4312941 0.9953393 -2.1808293 28 O -1.2505287 -1.0505263 0.0000000 -0.6346483 -2.0882375 0.0000000 0.0000000 0.0000000 -0.7627304 29 O -1.0936669 0.4189737 -0.6418198 0.4202817 -1.1450255 0.7699616 -0.6463420 0.8711813 -2.1808293 30 O -1.0936669 0.4189737 0.6418198 0.4202817 -1.1450255 -0.7699616 0.6463420 -0.8711813 -2.1808293 31 O -2.6085123 -0.1493839 0.0000000 0.2664941 -0.7302539 0.0000000 0.0000000 0.0000000 -0.7627304 32 O -0.6568755 0.0070349 0.0000000 0.0843332 -1.2433738 0.0000000 0.0000000 0.0000000 -0.6474927 ---------------------------------------------------------------------------- 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: -0.00000034 (yyy) -0.00000034 (yyy) -0.00000034 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000002 (xy) 0.00000002 (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 02:40:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 02:40:08]------------------------- 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 9.290598938187287 0.000000000000000 0.000000000000000 b -4.645299469093644 8.045894696842922 0.000000000000000 c 0.000000000000000 0.000000000000000 5.730837990000000 Atomic positions (fractional): 1 Sm 0.33333333333333 0.66666666666667 0.75000000000000 150.360 2 Sm 0.66666666666667 0.33333333333333 0.25000000000000 150.360 3 Cl 0.29384701344038 0.38691678500209 0.25000000000000 35.453 4 Cl 0.61308321499791 0.90693022843829 0.25000000000000 35.453 5 Cl 0.09306977156171 0.70615298655962 0.25000000000000 35.453 6 Cl 0.90693022843829 0.29384701344038 0.75000000000000 35.453 7 Cl 0.38691678500209 0.09306977156171 0.75000000000000 35.453 8 Cl 0.70615298655962 0.61308321499791 0.75000000000000 35.453 9 O 0.19404376733843 0.21206783067800 0.25000000000000 15.999 10 O 0.52838791188516 0.55651285715971 0.75000000000000 15.999 11 O 0.25725250225347 0.45719792803522 0.04489418711283 15.999 12 O 0.25725250225347 0.45719792803522 0.45510581288717 15.999 13 O 0.02812494527455 0.47161208811484 0.75000000000000 15.999 14 O 0.54280207196478 0.80005457421825 0.45510581288717 15.999 15 O 0.54280207196478 0.80005457421825 0.04489418711283 15.999 16 O 0.78793216932200 0.98197593666043 0.25000000000000 15.999 17 O 0.19994542578175 0.74274749774653 0.04489418711283 15.999 18 O 0.19994542578175 0.74274749774653 0.45510581288717 15.999 19 O 0.98197593666043 0.19404376733843 0.75000000000000 15.999 20 O 0.55651285715971 0.02812494527455 0.25000000000000 15.999 21 O 0.44348714284029 0.97187505472545 0.75000000000000 15.999 22 O 0.01802406333957 0.80595623266157 0.25000000000000 15.999 23 O 0.80005457421825 0.25725250225347 0.54489418711283 15.999 24 O 0.80005457421825 0.25725250225347 0.95510581288717 15.999 25 O 0.21206783067800 0.01802406333957 0.75000000000000 15.999 26 O 0.45719792803522 0.19994542578175 0.95510581288717 15.999 27 O 0.45719792803522 0.19994542578175 0.54489418711283 15.999 28 O 0.97187505472545 0.52838791188516 0.25000000000000 15.999 29 O 0.74274749774653 0.54280207196478 0.95510581288717 15.999 30 O 0.74274749774653 0.54280207196478 0.54489418711283 15.999 31 O 0.47161208811484 0.44348714284029 0.25000000000000 15.999 32 O 0.80595623266157 0.78793216932200 0.75000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.290598938187287 0.000000000000000 0.000000000000000 b -4.645299469093644 8.045894696842922 0.000000000000000 c 0.000000000000000 0.000000000000000 11.461675980000001 Atomic positions (fractional): 1 Sm 0.33333333333333 0.66666666666667 0.37500000000000 150.360 > 1 2 Sm 0.33333333333333 0.66666666666667 0.87500000000000 150.360 > 1 3 Sm 0.66666666666667 0.33333333333333 0.12500000000000 150.360 > 3 4 Sm 0.66666666666667 0.33333333333333 0.62500000000000 150.360 > 3 5 Cl 0.29384701344038 0.38691678500209 0.12500000000000 35.453 > 5 6 Cl 0.29384701344038 0.38691678500209 0.62500000000000 35.453 > 5 7 Cl 0.61308321499791 0.90693022843829 0.12500000000000 35.453 > 7 8 Cl 0.61308321499791 0.90693022843829 0.62500000000000 35.453 > 7 9 Cl 0.09306977156171 0.70615298655962 0.12500000000000 35.453 > 9 10 Cl 0.09306977156171 0.70615298655962 0.62500000000000 35.453 > 9 11 Cl 0.90693022843829 0.29384701344038 0.37500000000000 35.453 > 11 12 Cl 0.90693022843829 0.29384701344038 0.87500000000000 35.453 > 11 13 Cl 0.38691678500209 0.09306977156171 0.37500000000000 35.453 > 13 14 Cl 0.38691678500209 0.09306977156171 0.87500000000000 35.453 > 13 15 Cl 0.70615298655962 0.61308321499791 0.37500000000000 35.453 > 15 16 Cl 0.70615298655962 0.61308321499791 0.87500000000000 35.453 > 15 17 O 0.19404376733843 0.21206783067800 0.12500000000000 15.999 > 17 18 O 0.19404376733843 0.21206783067800 0.62500000000000 15.999 > 17 19 O 0.52838791188516 0.55651285715971 0.37500000000000 15.999 > 19 20 O 0.52838791188516 0.55651285715971 0.87500000000000 15.999 > 19 21 O 0.25725250225347 0.45719792803522 0.02244709355642 15.999 > 21 22 O 0.25725250225347 0.45719792803522 0.52244709355642 15.999 > 21 23 O 0.25725250225347 0.45719792803522 0.22755290644358 15.999 > 23 24 O 0.25725250225347 0.45719792803522 0.72755290644358 15.999 > 23 25 O 0.02812494527455 0.47161208811484 0.37500000000000 15.999 > 25 26 O 0.02812494527455 0.47161208811484 0.87500000000000 15.999 > 25 27 O 0.54280207196478 0.80005457421825 0.22755290644358 15.999 > 27 28 O 0.54280207196478 0.80005457421825 0.72755290644358 15.999 > 27 29 O 0.54280207196478 0.80005457421825 0.02244709355642 15.999 > 29 30 O 0.54280207196478 0.80005457421825 0.52244709355642 15.999 > 29 31 O 0.78793216932200 0.98197593666043 0.12500000000000 15.999 > 31 32 O 0.78793216932200 0.98197593666043 0.62500000000000 15.999 > 31 33 O 0.19994542578175 0.74274749774653 0.02244709355642 15.999 > 33 34 O 0.19994542578175 0.74274749774653 0.52244709355642 15.999 > 33 35 O 0.19994542578175 0.74274749774653 0.22755290644358 15.999 > 35 36 O 0.19994542578175 0.74274749774653 0.72755290644358 15.999 > 35 37 O 0.98197593666043 0.19404376733843 0.37500000000000 15.999 > 37 38 O 0.98197593666043 0.19404376733843 0.87500000000000 15.999 > 37 39 O 0.55651285715971 0.02812494527455 0.12500000000000 15.999 > 39 40 O 0.55651285715971 0.02812494527455 0.62500000000000 15.999 > 39 41 O 0.44348714284029 0.97187505472545 0.37500000000000 15.999 > 41 42 O 0.44348714284029 0.97187505472545 0.87500000000000 15.999 > 41 43 O 0.01802406333957 0.80595623266157 0.12500000000000 15.999 > 43 44 O 0.01802406333957 0.80595623266157 0.62500000000000 15.999 > 43 45 O 0.80005457421825 0.25725250225347 0.27244709355642 15.999 > 45 46 O 0.80005457421825 0.25725250225347 0.77244709355642 15.999 > 45 47 O 0.80005457421825 0.25725250225347 0.47755290644358 15.999 > 47 48 O 0.80005457421825 0.25725250225347 0.97755290644358 15.999 > 47 49 O 0.21206783067800 0.01802406333957 0.37500000000000 15.999 > 49 50 O 0.21206783067800 0.01802406333957 0.87500000000000 15.999 > 49 51 O 0.45719792803522 0.19994542578175 0.47755290644358 15.999 > 51 52 O 0.45719792803522 0.19994542578175 0.97755290644358 15.999 > 51 53 O 0.45719792803522 0.19994542578175 0.27244709355642 15.999 > 53 54 O 0.45719792803522 0.19994542578175 0.77244709355642 15.999 > 53 55 O 0.97187505472545 0.52838791188516 0.12500000000000 15.999 > 55 56 O 0.97187505472545 0.52838791188516 0.62500000000000 15.999 > 55 57 O 0.74274749774653 0.54280207196478 0.47755290644358 15.999 > 57 58 O 0.74274749774653 0.54280207196478 0.97755290644358 15.999 > 57 59 O 0.74274749774653 0.54280207196478 0.27244709355642 15.999 > 59 60 O 0.74274749774653 0.54280207196478 0.77244709355642 15.999 > 59 61 O 0.47161208811484 0.44348714284029 0.12500000000000 15.999 > 61 62 O 0.47161208811484 0.44348714284029 0.62500000000000 15.999 > 61 63 O 0.80595623266157 0.78793216932200 0.37500000000000 15.999 > 63 64 O 0.80595623266157 0.78793216932200 0.87500000000000 15.999 > 63 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.6557164 -0.0000001 0.0000000 0.0000001 2.6557164 0.0000000 0.0000000 0.0000000 2.8426979 -------------------------- Born effective charges -------------------------- 1 Sm 4.2345837 -0.6032303 0.0000000 0.6032303 4.2345837 0.0000000 0.0000000 0.0000000 5.4127362 2 Sm 4.2345837 -0.6032303 0.0000000 0.6032303 4.2345837 0.0000000 0.0000000 0.0000000 5.4127362 3 Cl 3.9226496 -0.0574553 0.0000000 -0.9554011 2.9706951 0.0000000 0.0000000 0.0000000 3.9676363 4 Cl 2.7701040 0.2899786 0.0000000 -0.6079672 4.1232406 0.0000000 0.0000000 0.0000000 3.9676363 5 Cl 3.6472634 1.1143954 0.0000000 0.2164496 3.2460812 0.0000000 0.0000000 0.0000000 3.9676363 6 Cl 3.6472634 1.1143954 0.0000000 0.2164496 3.2460812 0.0000000 0.0000000 0.0000000 3.9676363 7 Cl 2.7701040 0.2899786 0.0000000 -0.6079672 4.1232406 0.0000000 0.0000000 0.0000000 3.9676363 8 Cl 3.9226496 -0.0574553 0.0000000 -0.9554011 2.9706951 0.0000000 0.0000000 0.0000000 3.9676363 9 O -0.6568755 0.0070349 0.0000000 0.0843332 -1.2433738 0.0000000 0.0000000 0.0000000 -0.6474927 10 O -2.6085123 -0.1493839 0.0000000 0.2664941 -0.7302539 0.0000000 0.0000000 0.0000000 -0.7627304 11 O -1.0936669 0.4189737 -0.6418198 0.4202817 -1.1450255 0.7699616 -0.6463420 0.8711813 -2.1808293 12 O -1.0936669 0.4189737 0.6418198 0.4202817 -1.1450255 -0.7699616 0.6463420 -0.8711813 -2.1808293 13 O -1.2505287 -1.0505263 0.0000000 -0.6346483 -2.0882375 0.0000000 0.0000000 0.0000000 -0.7627304 14 O -0.7687776 -0.2327068 0.3458964 -0.2313988 -1.4699149 0.9408131 0.4312941 0.9953393 -2.1808293 15 O -0.7687776 -0.2327068 -0.3458964 -0.2313988 -1.4699149 -0.9408131 -0.4312941 -0.9953393 -2.1808293 16 O -1.0571857 -0.3154524 0.0000000 -0.2381541 -0.8430636 0.0000000 0.0000000 0.0000000 -0.6474927 17 O -1.4955942 -0.1882289 0.9877162 -0.1869209 -0.7430983 0.1708515 1.0776362 0.1241580 -2.1808293 18 O -1.4955942 -0.1882289 -0.9877162 -0.1869209 -0.7430983 -0.1708515 -1.0776362 -0.1241580 -2.1808293 19 O -1.1363128 0.1924700 0.0000000 0.2697684 -0.7639366 0.0000000 0.0000000 0.0000000 -0.6474927 20 O -1.1491083 0.5760932 0.0000000 0.9919711 -2.1896579 0.0000000 0.0000000 0.0000000 -0.7627304 21 O -1.1491083 0.5760932 0.0000000 0.9919711 -2.1896579 0.0000000 0.0000000 0.0000000 -0.7627304 22 O -1.1363128 0.1924700 0.0000000 0.2697684 -0.7639366 0.0000000 0.0000000 0.0000000 -0.6474927 23 O -1.4955942 -0.1882289 -0.9877162 -0.1869209 -0.7430983 -0.1708515 -1.0776362 -0.1241580 -2.1808293 24 O -1.4955942 -0.1882289 0.9877162 -0.1869209 -0.7430983 0.1708515 1.0776362 0.1241580 -2.1808293 25 O -1.0571857 -0.3154524 0.0000000 -0.2381541 -0.8430636 0.0000000 0.0000000 0.0000000 -0.6474927 26 O -0.7687776 -0.2327068 -0.3458964 -0.2313988 -1.4699149 -0.9408131 -0.4312941 -0.9953393 -2.1808293 27 O -0.7687776 -0.2327068 0.3458964 -0.2313988 -1.4699149 0.9408131 0.4312941 0.9953393 -2.1808293 28 O -1.2505287 -1.0505263 0.0000000 -0.6346483 -2.0882375 0.0000000 0.0000000 0.0000000 -0.7627304 29 O -1.0936669 0.4189737 -0.6418198 0.4202817 -1.1450255 0.7699616 -0.6463420 0.8711813 -2.1808293 30 O -1.0936669 0.4189737 0.6418198 0.4202817 -1.1450255 -0.7699616 0.6463420 -0.8711813 -2.1808293 31 O -2.6085123 -0.1493839 0.0000000 0.2664941 -0.7302539 0.0000000 0.0000000 0.0000000 -0.7627304 32 O -0.6568755 0.0070349 0.0000000 0.0843332 -1.2433738 0.0000000 0.0000000 0.0000000 -0.6474927 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000034 (yyy) -0.00000034 (yyy) -0.00000034 (yyy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.55, 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: 3.35e-04 3.35e-04 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 1.702 ( 0.000 0.000 0.000) 0.000 1.702 ( 0.000 0.000 0.000) 0.000 2.014 ( 0.000 0.000 0.000) 0.000 2.014 ( 0.000 0.000 0.000) 0.000 2.197 ( 0.000 0.000 0.000) 0.000 2.197 ( 0.000 0.000 0.000) 0.000 2.259 ( 0.000 0.000 0.000) 0.000 2.405 ( 0.000 0.000 0.000) 0.000 3.414 ( 0.000 0.000 0.000) 0.000 3.414 ( 0.000 0.000 0.000) 0.000 3.448 ( 0.000 0.000 0.000) 0.000 3.448 ( 0.000 0.000 0.000) 0.000 3.651 ( 0.000 0.000 0.000) 0.000 3.708 ( 0.000 0.000 0.000) 0.000 3.708 ( 0.000 0.000 0.000) 0.000 3.741 ( 0.000 0.000 0.000) 0.000 3.965 ( 0.000 0.000 0.000) 0.000 3.965 ( 0.000 0.000 0.000) 0.000 4.030 ( 0.000 0.000 0.000) 0.000 4.038 ( 0.000 0.000 0.000) 0.000 4.186 ( 0.000 0.000 0.000) 0.000 4.382 ( 0.000 0.000 0.000) 0.000 4.382 ( 0.000 0.000 0.000) 0.000 4.441 ( 0.000 0.000 0.000) 0.000 4.441 ( 0.000 0.000 0.000) 0.000 4.689 ( 0.000 0.000 0.000) 0.000 4.731 ( 0.000 0.000 0.000) 0.000 4.731 ( 0.000 0.000 0.000) 0.000 4.840 ( 0.000 0.000 0.000) 0.000 5.089 ( 0.000 0.000 0.000) 0.000 5.094 ( 0.000 0.000 0.000) 0.000 5.094 ( 0.000 0.000 0.000) 0.000 5.263 ( 0.000 0.000 0.000) 0.000 5.559 ( 0.000 0.000 0.000) 0.000 5.559 ( 0.000 0.000 0.000) 0.000 5.591 ( 0.000 0.000 0.000) 0.000 5.779 ( 0.000 0.000 0.000) 0.000 5.942 ( 0.000 0.000 0.000) 0.000 5.942 ( 0.000 0.000 0.000) 0.000 12.723 ( 0.000 0.000 0.000) 0.000 12.723 ( 0.000 0.000 0.000) 0.000 12.757 ( 0.000 0.000 0.000) 0.000 12.977 ( 0.000 0.000 0.000) 0.000 12.977 ( 0.000 0.000 0.000) 0.000 13.085 ( 0.000 0.000 0.000) 0.000 13.143 ( 0.000 0.000 0.000) 0.000 13.143 ( 0.000 0.000 0.000) 0.000 13.168 ( 0.000 0.000 0.000) 0.000 13.182 ( 0.000 0.000 0.000) 0.000 13.221 ( 0.000 0.000 0.000) 0.000 13.221 ( 0.000 0.000 0.000) 0.000 17.369 ( 0.000 0.000 0.000) 0.000 17.369 ( 0.000 0.000 0.000) 0.000 17.425 ( 0.000 0.000 0.000) 0.000 17.425 ( 0.000 0.000 0.000) 0.000 17.593 ( 0.000 0.000 0.000) 0.000 17.659 ( 0.000 0.000 0.000) 0.000 17.778 ( 0.000 0.000 0.000) 0.000 17.778 ( 0.000 0.000 0.000) 0.000 17.800 ( 0.000 0.000 0.000) 0.000 17.800 ( 0.000 0.000 0.000) 0.000 17.857 ( 0.000 0.000 0.000) 0.000 17.950 ( 0.000 0.000 0.000) 0.000 17.958 ( 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 18.069 ( 0.000 0.000 0.000) 0.000 18.163 ( 0.000 0.000 0.000) 0.000 18.163 ( 0.000 0.000 0.000) 0.000 27.537 ( 0.000 0.000 0.000) 0.000 27.564 ( 0.000 0.000 0.000) 0.000 27.564 ( 0.000 0.000 0.000) 0.000 27.583 ( 0.000 0.000 0.000) 0.000 27.583 ( 0.000 0.000 0.000) 0.000 28.095 ( 0.000 0.000 0.000) 0.000 28.810 ( 0.000 0.000 0.000) 0.000 28.810 ( 0.000 0.000 0.000) 0.000 29.089 ( 0.000 0.000 0.000) 0.000 29.089 ( 0.000 0.000 0.000) 0.000 29.156 ( 0.000 0.000 0.000) 0.000 29.582 ( 0.000 0.000 0.000) 0.000 29.968 ( 0.000 0.000 0.000) 0.000 29.968 ( 0.000 0.000 0.000) 0.000 30.190 ( 0.000 0.000 0.000) 0.000 30.437 ( 0.000 0.000 0.000) 0.000 30.437 ( 0.000 0.000 0.000) 0.000 32.559 ( 0.000 0.000 0.000) 0.000 35.963 ( 0.000 0.000 0.000) 0.000 35.963 ( 0.000 0.000 0.000) 0.000 36.206 ( 0.000 0.000 0.000) 0.000 36.206 ( 0.000 0.000 0.000) 0.000 36.310 ( 0.000 0.000 0.000) 0.000 37.334 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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| 0.272 ( 10.931 6.627 0.000) 12.783 0.635 ( 24.921 14.243 0.000) 28.703 0.673 ( 27.278 15.766 0.000) 31.506 1.690 ( -0.532 -1.065 0.000) 1.191 1.751 ( 3.876 3.209 0.000) 5.032 2.038 ( 2.143 0.490 0.000) 2.198 2.059 ( -8.420 -4.816 0.000) 9.700 2.150 ( 8.337 5.594 0.000) 10.039 2.204 ( 0.593 0.113 0.000) 0.604 2.253 ( 0.298 -0.077 0.000) 0.308 2.523 ( 6.618 4.032 0.000) 7.750 3.287 ( -6.692 -1.932 0.000) 6.966 3.348 ( -7.840 -7.689 0.000) 10.981 3.493 ( -2.334 0.120 0.000) 2.337 3.583 ( -7.110 -5.816 0.000) 9.186 3.589 ( 3.208 1.585 0.000) 3.578 3.620 ( -8.130 -1.366 0.000) 8.244 3.682 ( 0.416 0.222 0.000) 0.472 3.743 ( -2.539 -8.384 0.000) 8.760 3.807 ( -6.128 3.721 0.000) 7.169 3.930 ( -0.070 -2.290 0.000) 2.291 4.116 ( 5.006 2.920 0.000) 5.795 4.139 ( -0.613 0.079 0.000) 0.618 4.251 ( 7.623 4.225 0.000) 8.715 4.398 ( 1.513 0.824 0.000) 1.723 4.479 ( 2.639 1.499 0.000) 3.035 4.480 ( 5.809 3.444 0.000) 6.754 4.609 ( -5.671 -3.103 0.000) 6.464 4.674 ( -1.261 -0.730 0.000) 1.457 4.705 ( -1.121 -1.997 0.000) 2.290 4.844 ( -0.062 4.428 0.000) 4.428 4.906 ( 6.552 0.271 0.000) 6.558 5.075 ( -1.113 -0.698 0.000) 1.314 5.113 ( 1.741 1.103 0.000) 2.061 5.192 ( -4.503 -2.550 0.000) 5.174 5.531 ( -2.133 -1.244 0.000) 2.469 5.586 ( -0.567 -0.257 0.000) 0.623 5.623 ( 4.007 2.319 0.000) 4.630 5.741 ( -3.105 -1.855 0.000) 3.617 5.847 ( -6.497 -3.129 0.000) 7.211 5.976 ( 2.853 0.989 0.000) 3.019 6.189 ( 2.999 1.897 0.000) 3.549 12.711 ( -0.858 -0.487 0.000) 0.986 12.727 ( 0.284 0.151 0.000) 0.322 12.760 ( 0.346 0.204 0.000) 0.402 12.959 ( -1.187 -0.681 0.000) 1.369 12.984 ( 0.529 0.299 0.000) 0.608 13.098 ( 0.811 0.454 0.000) 0.929 13.132 ( -0.857 -0.245 0.000) 0.891 13.148 ( 0.641 0.071 0.000) 0.644 13.179 ( 0.781 0.451 0.000) 0.902 13.188 ( 0.377 0.282 0.000) 0.470 13.212 ( -0.647 -0.376 0.000) 0.748 13.222 ( 0.058 0.036 0.000) 0.068 17.344 ( -1.322 -1.528 0.000) 2.021 17.366 ( -0.677 0.648 0.000) 0.937 17.427 ( 0.235 -0.153 0.000) 0.280 17.559 ( -3.169 -1.696 0.000) 3.594 17.627 ( 2.523 1.265 0.000) 2.822 17.715 ( 2.548 1.488 0.000) 2.950 17.775 ( -0.147 -0.102 0.000) 0.179 17.779 ( 0.161 0.118 0.000) 0.200 17.806 ( 0.463 0.219 0.000) 0.512 17.811 ( 0.796 0.502 0.000) 0.941 17.852 ( -0.406 -0.236 0.000) 0.469 17.942 ( -0.612 -0.353 0.000) 0.706 17.958 ( -0.107 -0.068 0.000) 0.127 18.018 ( -2.256 -0.422 0.000) 2.295 18.046 ( 0.363 -1.334 0.000) 1.383 18.081 ( -0.252 0.755 0.000) 0.796 18.176 ( 1.088 0.277 0.000) 1.123 18.229 ( 0.035 0.192 0.000) 0.195 27.483 ( -1.927 -1.050 0.000) 2.195 27.562 ( -1.482 0.801 0.000) 1.685 27.575 ( 1.075 -1.820 0.000) 2.113 27.641 ( 2.909 2.481 0.000) 3.823 27.704 ( 1.446 0.748 0.000) 1.628 28.072 ( -1.954 -1.129 0.000) 2.257 28.780 ( -2.032 -1.174 0.000) 2.347 28.811 ( 0.104 0.061 0.000) 0.120 29.089 ( -0.005 -0.005 0.000) 0.007 29.114 ( 1.650 0.954 0.000) 1.906 29.188 ( 2.681 1.545 0.000) 3.094 29.619 ( 3.064 1.769 0.000) 3.538 29.905 ( -5.135 -2.929 0.000) 5.911 30.154 ( -2.880 -1.663 0.000) 3.325 30.428 ( -3.224 4.156 0.000) 5.260 30.459 ( 4.438 -3.647 0.000) 5.744 32.037 ( 2.289 1.688 0.000) 2.844 32.561 ( 0.324 -0.014 0.000) 0.324 35.938 ( -2.399 0.055 0.000) 2.400 35.954 ( 0.034 -1.511 0.000) 1.511 36.219 ( 0.870 0.485 0.000) 0.996 36.339 ( 2.186 1.375 0.000) 2.582 37.008 ( -0.764 -0.445 0.000) 0.884 37.324 ( -0.721 -0.416 0.000) 0.833 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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| 0.510 ( 7.826 5.074 0.000) 9.327 1.147 ( 17.225 9.572 0.000) 19.706 1.275 ( 21.842 13.079 0.000) 25.459 1.670 ( 0.093 -1.758 0.000) 1.760 1.854 ( -8.477 -4.208 0.000) 9.464 1.884 ( 4.615 5.261 0.000) 6.999 2.082 ( 3.258 -4.097 0.000) 5.235 2.160 ( -6.117 2.105 0.000) 6.469 2.218 ( 1.425 -1.010 0.000) 1.747 2.434 ( 9.970 4.967 0.000) 11.139 2.667 ( 3.744 4.454 0.000) 5.819 3.107 ( -6.585 -8.740 0.000) 10.943 3.160 ( -6.235 0.349 0.000) 6.245 3.352 ( -8.558 -7.436 0.000) 11.337 3.449 ( -8.392 -0.685 0.000) 8.420 3.458 ( -0.759 -1.022 0.000) 1.274 3.631 ( 0.586 -7.056 0.000) 7.080 3.653 ( 0.954 0.870 0.000) 1.291 3.695 ( 1.121 0.748 0.000) 1.348 3.713 ( -7.741 2.714 0.000) 8.203 3.956 ( 3.230 -0.631 0.000) 3.291 4.128 ( -1.025 0.670 0.000) 1.225 4.204 ( 1.781 1.323 0.000) 2.219 4.391 ( 4.055 2.080 0.000) 4.557 4.462 ( 3.652 1.362 0.000) 3.898 4.492 ( -3.197 -1.361 0.000) 3.475 4.544 ( 2.286 0.066 0.000) 2.287 4.591 ( 1.524 1.754 0.000) 2.324 4.638 ( -0.612 -0.333 0.000) 0.697 4.666 ( -1.539 -0.737 0.000) 1.706 4.888 ( 1.692 1.386 0.000) 2.188 5.040 ( -0.903 -1.837 0.000) 2.047 5.041 ( 5.230 4.450 0.000) 6.867 5.098 ( -3.401 -0.823 0.000) 3.500 5.176 ( 4.211 0.119 0.000) 4.213 5.472 ( -2.326 -1.395 0.000) 2.712 5.535 ( -5.321 -2.363 0.000) 5.822 5.656 ( -2.252 -1.703 0.000) 2.823 5.707 ( -5.024 -1.896 0.000) 5.370 5.707 ( 2.634 1.529 0.000) 3.045 6.041 ( 2.695 0.776 0.000) 2.804 6.250 ( 1.660 1.291 0.000) 2.103 12.690 ( -0.792 -0.443 0.000) 0.907 12.732 ( 0.116 0.033 0.000) 0.121 12.773 ( 0.581 0.355 0.000) 0.681 12.932 ( -0.895 -0.505 0.000) 1.028 13.000 ( 0.681 0.366 0.000) 0.774 13.111 ( 0.676 -0.981 0.000) 1.191 13.113 ( -1.281 0.892 0.000) 1.561 13.168 ( 1.182 0.168 0.000) 1.194 13.194 ( -0.730 -0.369 0.000) 0.818 13.195 ( -0.044 0.240 0.000) 0.244 13.199 ( 0.754 0.371 0.000) 0.840 13.223 ( 0.039 0.034 0.000) 0.052 17.308 ( -0.848 -1.071 0.000) 1.366 17.359 ( -0.704 0.559 0.000) 0.899 17.429 ( 0.351 -0.379 0.000) 0.517 17.494 ( -2.216 -0.912 0.000) 2.396 17.691 ( 2.823 1.103 0.000) 3.031 17.762 ( 1.197 0.835 0.000) 1.459 17.772 ( -0.054 -0.052 0.000) 0.075 17.788 ( 0.576 0.409 0.000) 0.707 17.816 ( 0.459 -0.075 0.000) 0.465 17.825 ( -0.360 0.122 0.000) 0.380 17.848 ( 0.634 0.319 0.000) 0.709 17.922 ( -0.997 -0.575 0.000) 1.151 17.947 ( -0.779 -0.465 0.000) 0.908 17.978 ( -1.709 -0.077 0.000) 1.711 18.048 ( 1.375 -1.321 0.000) 1.907 18.075 ( -1.115 0.981 0.000) 1.486 18.194 ( 0.596 -0.293 0.000) 0.664 18.232 ( 0.013 0.436 0.000) 0.436 27.460 ( -0.054 0.014 0.000) 0.056 27.527 ( -1.943 -0.732 0.000) 2.077 27.584 ( 0.885 -0.593 0.000) 1.065 27.679 ( 0.273 0.671 0.000) 0.724 27.783 ( 4.329 2.660 0.000) 5.081 28.006 ( -3.413 -1.994 0.000) 3.953 28.733 ( -1.564 -0.904 0.000) 1.807 28.814 ( 0.103 0.062 0.000) 0.120 29.089 ( -0.003 -0.007 0.000) 0.008 29.150 ( 1.103 0.642 0.000) 1.276 29.283 ( 5.089 2.879 0.000) 5.847 29.718 ( 4.815 2.780 0.000) 5.560 29.743 ( -7.786 -4.226 0.000) 8.859 30.061 ( -4.553 -2.629 0.000) 5.257 30.415 ( -2.425 3.412 0.000) 4.186 30.508 ( 4.319 -2.973 0.000) 5.243 32.089 ( 1.041 1.717 0.000) 2.008 32.575 ( 1.146 0.013 0.000) 1.146 35.894 ( -2.086 -0.081 0.000) 2.088 35.939 ( 0.045 -1.279 0.000) 1.279 36.239 ( 0.715 0.332 0.000) 0.788 36.400 ( 2.251 1.581 0.000) 2.751 36.986 ( -0.950 -0.566 0.000) 1.106 37.305 ( -0.782 -0.453 0.000) 0.904 ======================= Grid point 3 (4/40) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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| 0.615 ( 0.000 0.000 0.000) 0.000 1.383 ( 0.000 0.000 0.000) 0.000 1.607 ( 0.000 0.000 0.000) 0.000 1.659 ( 0.000 0.000 0.000) 0.000 1.725 ( 0.000 0.000 0.000) 0.000 1.980 ( 0.000 0.000 0.000) 0.000 1.996 ( -0.000 -0.000 0.000) 0.000 2.142 ( 0.000 0.000 0.000) 0.000 2.228 ( 0.000 0.000 0.000) 0.000 2.565 ( 0.000 0.000 0.000) 0.000 2.724 ( 0.000 0.000 0.000) 0.000 3.000 ( -0.000 0.000 0.000) 0.000 3.096 ( 0.000 0.000 0.000) 0.000 3.219 ( 0.000 0.000 0.000) 0.000 3.357 ( 0.000 0.000 0.000) 0.000 3.446 ( 0.000 0.000 0.000) 0.000 3.617 ( -0.000 0.000 0.000) 0.000 3.634 ( 0.000 -0.000 0.000) 0.000 3.659 ( 0.000 0.000 0.000) 0.000 3.715 ( 0.000 0.000 0.000) 0.000 3.990 ( 0.000 0.000 0.000) 0.000 4.119 ( 0.000 -0.000 0.000) 0.000 4.220 ( 0.000 0.000 0.000) 0.000 4.451 ( 0.000 0.000 0.000) 0.000 4.455 ( 0.000 0.000 0.000) 0.000 4.500 ( -0.000 -0.000 0.000) 0.000 4.571 ( 0.000 0.000 0.000) 0.000 4.582 ( 0.000 0.000 0.000) 0.000 4.644 ( 0.000 0.000 0.000) 0.000 4.653 ( 0.000 0.000 0.000) 0.000 4.916 ( 0.000 0.000 0.000) 0.000 5.022 ( 0.000 0.000 0.000) 0.000 5.062 ( 0.000 0.000 0.000) 0.000 5.126 ( 0.000 -0.000 0.000) 0.000 5.247 ( 0.000 0.000 0.000) 0.000 5.417 ( 0.000 0.000 0.000) 0.000 5.440 ( 0.000 0.000 0.000) 0.000 5.638 ( 0.000 0.000 0.000) 0.000 5.646 ( 0.000 0.000 0.000) 0.000 5.740 ( 0.000 0.000 0.000) 0.000 6.072 ( 0.000 0.000 0.000) 0.000 6.272 ( 0.000 0.000 0.000) 0.000 12.680 ( 0.000 0.000 0.000) 0.000 12.733 ( 0.000 0.000 0.000) 0.000 12.781 ( 0.000 0.000 0.000) 0.000 12.921 ( 0.000 0.000 0.000) 0.000 13.009 ( 0.000 0.000 0.000) 0.000 13.102 ( 0.000 0.000 0.000) 0.000 13.114 ( 0.000 0.000 0.000) 0.000 13.184 ( -0.000 0.000 0.000) 0.000 13.185 ( 0.000 0.000 0.000) 0.000 13.192 ( 0.000 0.000 0.000) 0.000 13.208 ( 0.000 0.000 0.000) 0.000 13.223 ( 0.000 0.000 0.000) 0.000 17.295 ( 0.000 0.000 0.000) 0.000 17.355 ( 0.000 0.000 0.000) 0.000 17.431 ( 0.000 0.000 0.000) 0.000 17.468 ( 0.000 0.000 0.000) 0.000 17.729 ( 0.000 0.000 0.000) 0.000 17.772 ( 0.000 0.000 0.000) 0.000 17.775 ( 0.000 0.000 0.000) 0.000 17.804 ( -0.000 -0.000 0.000) 0.000 17.810 ( 0.000 0.000 0.000) 0.000 17.821 ( 0.000 0.000 0.000) 0.000 17.864 ( 0.000 0.000 0.000) 0.000 17.905 ( 0.000 -0.000 0.000) 0.000 17.933 ( 0.000 0.000 0.000) 0.000 17.961 ( 0.000 0.000 0.000) 0.000 18.057 ( 0.000 -0.000 0.000) 0.000 18.069 ( -0.000 0.000 0.000) 0.000 18.195 ( 0.000 0.000 0.000) 0.000 18.236 ( 0.000 0.000 0.000) 0.000 27.470 ( -0.000 0.000 0.000) 0.000 27.495 ( 0.000 0.000 0.000) 0.000 27.589 ( 0.000 0.000 0.000) 0.000 27.684 ( 0.000 -0.000 0.000) 0.000 27.867 ( 0.000 0.000 0.000) 0.000 27.935 ( -0.000 -0.000 0.000) 0.000 28.714 ( 0.000 0.000 0.000) 0.000 28.815 ( 0.000 0.000 0.000) 0.000 29.089 ( 0.000 0.000 0.000) 0.000 29.163 ( 0.000 0.000 0.000) 0.000 29.377 ( 0.000 0.000 0.000) 0.000 29.614 ( 0.000 0.000 0.000) 0.000 29.801 ( 0.000 0.000 0.000) 0.000 29.982 ( 0.000 0.000 0.000) 0.000 30.411 ( 0.000 0.000 0.000) 0.000 30.535 ( 0.000 -0.000 0.000) 0.000 32.106 ( 0.000 0.000 0.000) 0.000 32.589 ( 0.000 0.000 0.000) 0.000 35.873 ( 0.000 0.000 0.000) 0.000 35.932 ( 0.000 0.000 0.000) 0.000 36.247 ( 0.000 0.000 0.000) 0.000 36.432 ( 0.000 0.000 0.000) 0.000 36.972 ( 0.000 0.000 0.000) 0.000 37.294 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 8 (5/40) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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| 0.470 ( 6.498 10.282 0.000) 12.163 1.027 ( 11.228 20.023 0.000) 22.956 1.130 ( 14.325 24.426 0.000) 28.317 1.735 ( -2.445 5.298 0.000) 5.835 1.786 ( 6.400 0.315 0.000) 6.407 1.909 ( -4.378 -8.549 0.000) 9.605 2.052 ( -2.234 0.444 0.000) 2.278 2.199 ( -2.015 -0.994 0.000) 2.247 2.228 ( 1.587 -2.521 0.000) 2.979 2.348 ( 5.057 11.182 0.000) 12.272 2.638 ( 4.953 5.986 0.000) 7.769 3.125 ( -6.260 -8.568 0.000) 10.611 3.211 ( -3.824 -7.644 0.000) 8.547 3.400 ( -8.062 -11.068 0.000) 13.693 3.513 ( 0.300 -6.640 0.000) 6.646 3.526 ( 0.403 1.839 0.000) 1.882 3.606 ( 1.085 0.670 0.000) 1.276 3.631 ( -7.670 -3.584 0.000) 8.466 3.685 ( 0.067 0.064 0.000) 0.093 3.812 ( 6.270 -6.000 0.000) 8.678 3.888 ( -5.271 3.836 0.000) 6.519 4.114 ( -0.431 -2.613 0.000) 2.649 4.192 ( 2.123 3.295 0.000) 3.919 4.387 ( 3.396 6.369 0.000) 7.218 4.441 ( 1.781 3.969 0.000) 4.350 4.508 ( 1.103 0.308 0.000) 1.146 4.547 ( -3.129 -2.439 0.000) 3.968 4.573 ( 3.285 4.419 0.000) 5.506 4.643 ( -1.325 -2.186 0.000) 2.556 4.657 ( -0.427 -0.990 0.000) 1.078 4.882 ( 1.853 1.257 0.000) 2.239 5.023 ( 3.753 6.063 0.000) 7.130 5.028 ( -2.781 -3.937 0.000) 4.820 5.132 ( 0.396 3.214 0.000) 3.238 5.144 ( -0.134 -0.931 0.000) 0.941 5.474 ( -2.290 -3.886 0.000) 4.510 5.585 ( 0.266 -0.346 0.000) 0.437 5.676 ( -2.744 -3.844 0.000) 4.723 5.695 ( 2.149 3.707 0.000) 4.285 5.818 ( -0.083 -5.376 0.000) 5.377 5.903 ( -3.202 -1.019 0.000) 3.361 6.265 ( 2.280 3.572 0.000) 4.238 12.691 ( -0.657 -1.158 0.000) 1.331 12.738 ( 0.347 0.661 0.000) 0.747 12.766 ( 0.244 0.381 0.000) 0.453 12.938 ( -0.656 -1.154 0.000) 1.327 12.997 ( 0.502 0.909 0.000) 1.038 13.097 ( -0.492 -0.809 0.000) 0.947 13.133 ( 0.685 0.399 0.000) 0.793 13.159 ( -0.140 0.850 0.000) 0.861 13.188 ( -0.090 -0.170 0.000) 0.193 13.194 ( 0.316 0.187 0.000) 0.367 13.205 ( 0.090 0.188 0.000) 0.209 13.223 ( 0.044 0.060 0.000) 0.074 17.314 ( -1.142 -1.038 0.000) 1.543 17.374 ( 1.073 -0.230 0.000) 1.098 17.421 ( -0.769 0.058 0.000) 0.771 17.506 ( -1.359 -2.896 0.000) 3.199 17.674 ( 1.267 2.989 0.000) 3.246 17.753 ( 1.067 1.675 0.000) 1.986 17.776 ( 0.006 0.133 0.000) 0.133 17.781 ( 0.211 0.186 0.000) 0.281 17.814 ( 0.017 0.290 0.000) 0.291 17.827 ( 0.713 0.945 0.000) 1.184 17.844 ( -0.223 -0.299 0.000) 0.372 17.928 ( -0.554 -0.960 0.000) 1.108 17.953 ( -0.327 -0.418 0.000) 0.531 17.994 ( 0.678 -2.280 0.000) 2.378 18.020 ( -2.363 -0.318 0.000) 2.384 18.098 ( 1.218 0.829 0.000) 1.473 18.193 ( -0.275 1.141 0.000) 1.174 18.224 ( 0.199 -0.751 0.000) 0.777 27.460 ( -0.377 -0.753 0.000) 0.842 27.534 ( -0.607 -1.752 0.000) 1.855 27.582 ( -0.683 0.651 0.000) 0.944 27.717 ( 2.769 0.521 0.000) 2.818 27.721 ( 0.794 4.625 0.000) 4.693 28.026 ( -1.838 -3.162 0.000) 3.657 28.737 ( -1.350 -2.337 0.000) 2.699 28.826 ( 0.705 1.219 0.000) 1.408 29.063 ( -1.127 -1.946 0.000) 2.249 29.163 ( 1.613 2.789 0.000) 3.222 29.253 ( 2.675 4.695 0.000) 5.404 29.687 ( 2.654 4.598 0.000) 5.309 29.833 ( -2.513 -4.753 0.000) 5.376 30.089 ( -2.561 -4.436 0.000) 5.123 30.227 ( -4.493 -9.243 0.000) 10.277 30.647 ( 3.472 8.548 0.000) 9.226 32.102 ( 3.230 3.634 0.000) 4.862 32.543 ( -1.412 -1.254 0.000) 1.888 35.914 ( 0.693 -1.714 0.000) 1.849 35.950 ( -1.725 0.414 0.000) 1.774 36.155 ( -1.912 -3.544 0.000) 4.027 36.457 ( 4.169 6.934 0.000) 8.091 36.980 ( -1.275 -2.179 0.000) 2.524 37.310 ( -0.512 -0.886 0.000) 1.023 ======================= Grid point 9 (6/40) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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| 0.647 ( 1.873 6.728 0.000) 6.984 1.369 ( 7.109 11.081 0.000) 13.166 1.597 ( 12.242 15.512 0.000) 19.761 1.716 ( -5.656 6.270 0.000) 8.444 1.745 ( -4.631 -6.422 0.000) 7.918 1.946 ( 7.449 0.842 0.000) 7.497 1.970 ( -2.852 -4.984 0.000) 5.742 2.142 ( 1.339 -5.322 0.000) 5.487 2.177 ( -4.146 -3.317 0.000) 5.310 2.530 ( 4.474 3.687 0.000) 5.798 2.803 ( 3.760 7.579 0.000) 8.460 2.922 ( -4.997 -6.549 0.000) 8.238 3.108 ( -0.923 -5.152 0.000) 5.234 3.188 ( -2.899 -6.538 0.000) 7.152 3.432 ( -5.218 -0.975 0.000) 5.308 3.520 ( -3.522 5.296 0.000) 6.360 3.524 ( 1.699 -4.087 0.000) 4.426 3.637 ( 1.681 -1.744 0.000) 2.422 3.688 ( 1.231 -1.651 0.000) 2.059 3.771 ( -5.827 3.846 0.000) 6.982 3.937 ( 5.415 -0.236 0.000) 5.420 4.066 ( -0.241 -5.664 0.000) 5.669 4.237 ( -0.044 1.533 0.000) 1.534 4.479 ( -2.240 0.578 0.000) 2.313 4.483 ( 2.156 3.850 0.000) 4.413 4.509 ( -0.194 3.696 0.000) 3.701 4.541 ( 2.304 -0.751 0.000) 2.424 4.586 ( -1.856 -1.784 0.000) 2.574 4.640 ( -0.480 -1.369 0.000) 1.451 4.671 ( 1.410 3.599 0.000) 3.865 4.924 ( 0.621 2.737 0.000) 2.806 4.934 ( -0.024 -6.454 0.000) 6.454 5.087 ( 1.309 -3.435 0.000) 3.676 5.155 ( -1.799 4.562 0.000) 4.904 5.260 ( 4.501 10.881 0.000) 11.775 5.396 ( 0.135 -5.476 0.000) 5.478 5.534 ( -8.017 1.128 0.000) 8.096 5.613 ( 1.139 -2.408 0.000) 2.664 5.694 ( -6.018 0.169 0.000) 6.021 5.752 ( 0.478 2.157 0.000) 2.210 5.918 ( 7.424 -9.575 0.000) 12.116 6.318 ( -0.381 3.144 0.000) 3.167 12.673 ( -0.102 -0.884 0.000) 0.890 12.747 ( -0.388 1.090 0.000) 1.157 12.776 ( 0.462 -0.121 0.000) 0.478 12.919 ( -0.225 -0.607 0.000) 0.648 13.016 ( 0.154 1.166 0.000) 1.176 13.078 ( 0.145 -1.672 0.000) 1.679 13.142 ( -0.744 1.251 0.000) 1.456 13.169 ( 0.840 -0.021 0.000) 0.840 13.176 ( -0.038 -0.872 0.000) 0.873 13.199 ( -0.073 0.108 0.000) 0.130 13.215 ( 0.060 0.744 0.000) 0.747 13.224 ( -0.005 0.029 0.000) 0.029 17.296 ( -0.249 -0.035 0.000) 0.251 17.379 ( -1.174 1.191 0.000) 1.673 17.416 ( 0.824 -0.553 0.000) 0.992 17.462 ( -0.468 -2.208 0.000) 2.257 17.724 ( 1.102 2.050 0.000) 2.327 17.776 ( 0.007 0.321 0.000) 0.321 17.777 ( 0.008 0.320 0.000) 0.321 17.793 ( 0.886 0.004 0.000) 0.886 17.808 ( -0.430 -0.595 0.000) 0.734 17.837 ( -0.577 0.933 0.000) 1.097 17.855 ( 1.043 0.264 0.000) 1.076 17.906 ( -0.604 -0.885 0.000) 1.071 17.941 ( -0.477 0.084 0.000) 0.485 17.972 ( -1.575 -0.563 0.000) 1.673 18.000 ( 1.767 -2.209 0.000) 2.828 18.121 ( -0.802 2.633 0.000) 2.753 18.192 ( -0.140 -0.044 0.000) 0.147 18.221 ( 0.647 -1.342 0.000) 1.489 27.460 ( 0.635 0.151 0.000) 0.652 27.500 ( -0.974 -1.531 0.000) 1.815 27.583 ( 0.211 0.273 0.000) 0.345 27.726 ( -1.655 3.211 0.000) 3.613 27.826 ( 4.489 1.615 0.000) 4.771 27.946 ( -2.711 -3.553 0.000) 4.469 28.701 ( -0.194 -1.615 0.000) 1.627 28.851 ( -0.822 3.164 0.000) 3.269 29.026 ( 1.178 -4.418 0.000) 4.572 29.207 ( -0.369 2.971 0.000) 2.994 29.366 ( 3.240 4.582 0.000) 5.612 29.709 ( -7.655 1.241 0.000) 7.755 29.793 ( 2.984 4.241 0.000) 5.186 29.986 ( -2.810 -4.400 0.000) 5.221 30.113 ( 6.720 -16.625 0.000) 17.932 30.756 ( -2.756 11.161 0.000) 11.496 32.178 ( -1.825 6.499 0.000) 6.751 32.510 ( 2.723 -5.981 0.000) 6.572 35.909 ( -2.270 1.049 0.000) 2.500 35.925 ( 0.381 0.552 0.000) 0.670 36.111 ( 3.275 -7.651 0.000) 8.322 36.578 ( -1.962 10.791 0.000) 10.968 36.931 ( 0.606 -4.865 0.000) 4.902 37.294 ( -0.270 -0.462 0.000) 0.535 ======================= Grid point 10 (7/40) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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| 0.643 ( -7.122 1.862 0.000) 7.361 1.375 ( -13.060 -0.791 0.000) 13.084 1.569 ( -17.152 -0.742 0.000) 17.168 1.734 ( 7.532 1.043 0.000) 7.604 1.774 ( -3.920 7.962 0.000) 8.875 1.900 ( -5.806 -6.428 0.000) 8.662 2.004 ( 7.727 -2.851 0.000) 8.237 2.149 ( 2.562 3.324 0.000) 4.197 2.162 ( 5.295 -4.424 0.000) 6.900 2.538 ( -4.863 -2.185 0.000) 5.331 2.750 ( -7.434 2.112 0.000) 7.728 2.988 ( 7.743 -0.647 0.000) 7.770 3.082 ( 3.370 -1.099 0.000) 3.545 3.201 ( 8.241 -1.376 0.000) 8.355 3.400 ( 1.099 3.833 0.000) 3.987 3.530 ( -2.396 6.048 0.000) 6.506 3.557 ( 5.681 -3.689 0.000) 6.773 3.629 ( 0.464 -2.930 0.000) 2.966 3.688 ( 0.720 -1.748 0.000) 1.890 3.742 ( -3.330 7.113 0.000) 7.854 3.970 ( -1.472 -4.457 0.000) 4.694 4.046 ( 5.052 -2.093 0.000) 5.468 4.234 ( -1.539 0.906 0.000) 1.786 4.478 ( -4.379 0.641 0.000) 4.426 4.479 ( 0.398 2.013 0.000) 2.052 4.525 ( -2.097 0.947 0.000) 2.301 4.547 ( 0.288 -2.334 0.000) 2.352 4.586 ( 1.909 1.086 0.000) 2.196 4.640 ( 1.243 -0.223 0.000) 1.263 4.657 ( -4.183 0.666 0.000) 4.235 4.929 ( -2.700 0.720 0.000) 2.795 4.942 ( 6.031 -3.490 0.000) 6.968 5.064 ( 0.255 -1.754 0.000) 1.772 5.150 ( -3.437 4.068 0.000) 5.325 5.290 ( -9.607 -0.231 0.000) 9.609 5.397 ( 4.699 -2.851 0.000) 5.496 5.521 ( 2.834 7.834 0.000) 8.331 5.622 ( 1.997 -1.469 0.000) 2.480 5.677 ( 2.015 4.456 0.000) 4.891 5.752 ( -2.112 0.667 0.000) 2.215 5.928 ( 5.106 -10.659 0.000) 11.819 6.316 ( -2.676 1.974 0.000) 3.326 12.673 ( 0.809 -0.351 0.000) 0.882 12.747 ( -0.728 0.882 0.000) 1.144 12.775 ( -0.140 -0.466 0.000) 0.486 12.919 ( 0.631 -0.106 0.000) 0.640 13.016 ( -1.071 0.445 0.000) 1.160 13.078 ( 1.376 -0.965 0.000) 1.680 13.139 ( -0.899 1.162 0.000) 1.469 13.175 ( -0.009 -0.792 0.000) 0.792 13.176 ( 0.770 -0.401 0.000) 0.868 13.196 ( -0.266 0.284 0.000) 0.389 13.216 ( -0.669 0.318 0.000) 0.741 13.223 ( -0.023 0.019 0.000) 0.030 17.299 ( 0.455 0.085 0.000) 0.463 17.370 ( -0.994 1.447 0.000) 1.756 17.426 ( 0.313 -0.752 0.000) 0.815 17.456 ( 2.045 -0.623 0.000) 2.138 17.730 ( -2.024 -0.103 0.000) 2.027 17.774 ( -0.354 -0.036 0.000) 0.355 17.777 ( -0.237 0.440 0.000) 0.500 17.791 ( -0.446 -0.699 0.000) 0.830 17.810 ( 0.817 -0.075 0.000) 0.820 17.836 ( -0.674 0.977 0.000) 1.187 17.856 ( -0.700 -0.724 0.000) 1.007 17.906 ( 1.069 0.081 0.000) 1.072 17.944 ( 0.014 0.790 0.000) 0.790 17.957 ( 0.706 0.153 0.000) 0.722 18.012 ( 1.808 -2.080 0.000) 2.757 18.118 ( -2.201 2.074 0.000) 3.024 18.200 ( 0.642 0.584 0.000) 0.868 18.216 ( 0.426 -1.678 0.000) 1.731 27.460 ( -0.482 -0.478 0.000) 0.679 27.498 ( 1.665 0.142 0.000) 1.671 27.588 ( 0.171 -0.249 0.000) 0.302 27.725 ( -2.151 3.210 0.000) 3.864 27.823 ( -3.722 -3.067 0.000) 4.823 27.947 ( 4.391 0.524 0.000) 4.422 28.701 ( 1.496 -0.640 0.000) 1.627 28.851 ( -2.330 2.294 0.000) 3.270 29.026 ( 3.239 -3.230 0.000) 4.574 29.207 ( -2.390 1.806 0.000) 2.996 29.367 ( -5.566 -0.572 0.000) 5.595 29.705 ( 2.587 7.290 0.000) 7.735 29.793 ( -5.165 -0.464 0.000) 5.186 29.986 ( 5.215 0.233 0.000) 5.221 30.111 ( 10.572 -13.787 0.000) 17.373 30.766 ( -7.372 7.535 0.000) 10.542 32.166 ( -5.447 4.873 0.000) 7.309 32.519 ( 4.229 -5.282 0.000) 6.766 35.893 ( -0.744 1.611 0.000) 1.774 35.945 ( 0.410 0.961 0.000) 1.045 36.109 ( 4.978 -6.846 0.000) 8.465 36.577 ( -8.472 7.141 0.000) 11.080 36.931 ( 3.918 -2.954 0.000) 4.907 37.294 ( 0.536 0.003 0.000) 0.536 ======================= Grid point 15 (8/40) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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| 0.729 ( -0.000 -0.000 0.000) 0.000 1.584 ( -4.060 -8.120 0.000) 9.079 1.584 ( 4.060 8.120 0.000) 9.079 1.824 ( -3.819 -7.637 0.000) 8.538 1.824 ( 3.819 7.637 0.000) 8.538 1.853 ( -0.000 -0.000 0.000) 0.000 2.034 ( -3.948 -7.896 0.000) 8.828 2.034 ( 3.948 7.896 0.000) 8.828 2.067 ( 0.000 -0.000 0.000) 0.000 2.564 ( -0.000 -0.000 0.000) 0.000 2.851 ( -0.000 -0.000 0.000) 0.000 2.971 ( -3.088 -6.176 0.000) 6.905 2.971 ( 3.088 6.176 0.000) 6.905 3.119 ( -0.000 -0.000 0.000) 0.000 3.447 ( -1.439 -2.878 0.000) 3.217 3.447 ( 1.439 2.878 0.000) 3.217 3.601 ( -0.000 -0.000 0.000) 0.000 3.631 ( -1.581 -3.162 0.000) 3.535 3.631 ( 1.581 3.162 0.000) 3.535 3.849 ( -0.000 -0.000 0.000) 0.000 3.954 ( -0.972 -1.944 0.000) 2.174 3.954 ( 0.972 1.944 0.000) 2.174 4.256 ( -0.000 -0.000 0.000) 0.000 4.512 ( -0.898 -1.797 0.000) 2.009 4.512 ( 0.898 1.797 0.000) 2.009 4.530 ( 0.000 0.000 0.000) 0.000 4.552 ( -0.627 -1.255 0.000) 1.403 4.552 ( 0.627 1.255 0.000) 1.403 4.620 ( -0.000 -0.000 0.000) 0.000 4.790 ( -3.265 -6.530 0.000) 7.300 4.790 ( 3.265 6.530 0.000) 7.300 5.002 ( -1.869 -3.738 0.000) 4.179 5.002 ( 1.869 3.738 0.000) 4.179 5.270 ( -2.803 -5.606 0.000) 6.268 5.270 ( 2.803 5.606 0.000) 6.268 5.431 ( -0.000 -0.000 0.000) 0.000 5.560 ( -1.117 -2.234 0.000) 2.498 5.560 ( 1.117 2.234 0.000) 2.498 5.737 ( -2.679 -5.358 0.000) 5.990 5.737 ( 2.679 5.358 0.000) 5.990 5.777 ( -0.000 -0.000 0.000) 0.000 6.351 ( -0.000 -0.000 0.000) 0.000 12.662 ( -0.000 -0.000 0.000) 0.000 12.767 ( -0.326 -0.653 0.000) 0.730 12.767 ( 0.326 0.653 0.000) 0.730 12.912 ( -0.000 -0.000 0.000) 0.000 13.045 ( -0.688 -1.375 0.000) 1.538 13.045 ( 0.688 1.375 0.000) 1.538 13.162 ( -0.343 -0.686 0.000) 0.767 13.162 ( 0.343 0.686 0.000) 0.767 13.166 ( -0.000 -0.000 0.000) 0.000 13.200 ( -0.000 -0.000 0.000) 0.000 13.224 ( -0.006 -0.011 0.000) 0.013 13.224 ( 0.006 0.011 0.000) 0.013 17.297 ( -0.000 -0.000 0.000) 0.000 17.412 ( -0.881 -1.761 0.000) 1.969 17.412 ( 0.881 1.761 0.000) 1.969 17.414 ( 0.000 0.000 0.000) 0.000 17.763 ( -0.618 -1.235 0.000) 1.381 17.763 ( 0.618 1.235 0.000) 1.381 17.788 ( -0.228 -0.456 0.000) 0.510 17.788 ( 0.228 0.456 0.000) 0.510 17.799 ( -0.000 -0.000 0.000) 0.000 17.855 ( -0.223 -0.446 0.000) 0.499 17.855 ( 0.223 0.446 0.000) 0.499 17.894 ( -0.000 -0.000 0.000) 0.000 17.957 ( -0.275 -0.551 0.000) 0.615 17.957 ( 0.275 0.551 0.000) 0.615 17.969 ( 0.000 -0.000 0.000) 0.000 18.174 ( -1.001 -2.002 0.000) 2.239 18.174 ( 1.001 2.002 0.000) 2.239 18.200 ( -0.000 -0.000 0.000) 0.000 27.472 ( -0.451 -0.902 0.000) 1.009 27.472 ( 0.451 0.902 0.000) 1.009 27.586 ( -0.000 -0.000 0.000) 0.000 27.772 ( 0.000 -0.000 0.000) 0.000 27.870 ( -1.470 -2.940 0.000) 3.287 27.870 ( 1.470 2.940 0.000) 3.287 28.683 ( -0.000 -0.000 0.000) 0.000 28.932 ( -1.984 -3.968 0.000) 4.436 28.932 ( 1.984 3.968 0.000) 4.436 29.241 ( -0.000 -0.000 0.000) 0.000 29.425 ( -0.000 -0.000 0.000) 0.000 29.824 ( -4.641 -9.283 0.000) 10.379 29.824 ( 4.641 9.283 0.000) 10.379 29.888 ( -2.169 -4.337 0.000) 4.849 29.888 ( 2.169 4.337 0.000) 4.849 30.876 ( -0.000 -0.000 0.000) 0.000 32.347 ( -4.115 -8.230 0.000) 9.202 32.347 ( 4.115 8.230 0.000) 9.202 35.919 ( -0.000 -0.000 0.000) 0.000 35.981 ( -1.992 -3.985 0.000) 4.455 35.981 ( 1.992 3.985 0.000) 4.455 36.787 ( -3.960 -7.920 0.000) 8.855 36.787 ( 3.960 7.920 0.000) 8.855 37.289 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 43 (9/40) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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| 0.505 ( 0.000 -0.000 26.065) 26.065 0.505 ( 0.000 -0.000 26.065) 26.065 0.908 ( 0.000 0.000 46.402) 46.402 1.637 ( -0.000 0.000 -4.695) 4.695 1.637 ( 0.000 -0.000 -4.695) 4.695 2.023 ( -0.000 -0.000 1.009) 1.009 2.023 ( 0.000 0.000 1.009) 1.009 2.311 ( -0.000 -0.000 -3.440) 3.440 2.312 ( -0.000 0.000 9.533) 9.533 2.312 ( 0.000 0.000 9.533) 9.533 2.394 ( -0.000 -0.000 8.388) 8.388 3.352 ( 0.000 -0.000 -7.269) 7.269 3.352 ( 0.000 0.000 -7.269) 7.269 3.355 ( -0.000 0.000 -5.837) 5.837 3.355 ( 0.000 -0.000 -5.837) 5.837 3.550 ( -0.000 -0.000 -10.355) 10.355 3.785 ( 0.000 0.000 5.497) 5.497 3.785 ( 0.000 -0.000 5.497) 5.497 3.833 ( 0.000 -0.000 8.552) 8.552 3.922 ( 0.000 0.000 -3.473) 3.473 3.922 ( 0.000 0.000 -3.473) 3.473 3.937 ( -0.000 0.000 -3.916) 3.916 4.329 ( 0.000 0.000 9.302) 9.302 4.344 ( 0.000 0.000 -0.045) 0.045 4.344 ( 0.000 0.000 -0.045) 0.045 4.576 ( 0.000 0.000 8.128) 8.128 4.576 ( -0.000 -0.000 8.128) 8.128 4.645 ( 0.000 -0.000 -8.688) 8.688 4.645 ( 0.000 0.000 -8.688) 8.688 4.659 ( -0.000 0.000 -2.114) 2.114 4.780 ( 0.000 0.000 0.308) 0.308 4.938 ( 0.000 -0.000 8.524) 8.524 5.105 ( 0.000 0.000 1.883) 1.883 5.105 ( 0.000 0.000 1.883) 1.883 5.204 ( 0.000 0.000 -5.382) 5.382 5.498 ( -0.000 0.000 -5.664) 5.664 5.498 ( 0.000 0.000 -5.664) 5.664 5.601 ( 0.000 -0.000 0.541) 0.541 5.741 ( -0.000 0.000 -3.758) 3.758 5.962 ( 0.000 0.000 1.559) 1.559 5.962 ( 0.000 0.000 1.559) 1.559 6.550 ( -0.000 0.000 -3.798) 3.798 12.736 ( -0.000 0.000 1.267) 1.267 12.736 ( 0.000 -0.000 1.267) 1.267 12.807 ( -0.000 0.000 0.341) 0.341 12.972 ( 0.000 -0.000 -0.489) 0.489 12.972 ( 0.000 0.000 -0.489) 0.489 13.092 ( -0.000 0.000 0.776) 0.776 13.110 ( 0.000 -0.000 -3.708) 3.708 13.140 ( 0.000 0.000 -0.260) 0.260 13.140 ( 0.000 -0.000 -0.260) 0.260 13.215 ( -0.000 0.000 -0.605) 0.605 13.215 ( 0.000 0.000 -0.605) 0.605 13.220 ( 0.000 0.000 1.668) 1.668 17.366 ( 0.000 0.000 -0.244) 0.244 17.366 ( 0.000 0.000 -0.244) 0.244 17.413 ( -0.000 -0.000 -1.094) 1.094 17.413 ( -0.000 0.000 -1.094) 1.094 17.597 ( 0.000 0.000 0.407) 0.407 17.658 ( 0.000 -0.000 0.091) 0.091 17.778 ( -0.000 -0.000 0.006) 0.006 17.778 ( -0.000 0.000 0.006) 0.006 17.794 ( 0.000 -0.000 -0.562) 0.562 17.794 ( 0.000 0.000 -0.562) 0.562 17.905 ( 0.000 -0.000 -0.200) 0.200 17.954 ( 0.000 -0.000 0.338) 0.338 17.967 ( -0.000 0.000 0.935) 0.935 18.061 ( -0.000 -0.000 0.843) 0.843 18.061 ( -0.000 0.000 0.843) 0.843 18.067 ( 0.000 0.000 -0.144) 0.144 18.161 ( 0.000 0.000 -0.219) 0.219 18.161 ( 0.000 0.000 -0.219) 0.219 27.541 ( -0.000 -0.000 0.468) 0.468 27.561 ( 0.000 0.000 -0.296) 0.296 27.561 ( 0.000 -0.000 -0.296) 0.296 27.582 ( 0.000 0.000 -0.111) 0.111 27.582 ( 0.000 0.000 -0.111) 0.111 28.067 ( 0.000 -0.000 -2.841) 2.841 28.805 ( -0.000 0.000 -0.397) 0.397 28.805 ( -0.000 0.000 -0.397) 0.397 29.074 ( -0.000 0.000 -1.626) 1.626 29.074 ( 0.000 0.000 -1.626) 1.626 29.153 ( 0.000 0.000 -0.259) 0.259 30.014 ( 0.000 0.000 4.552) 4.552 30.014 ( 0.000 0.000 4.552) 4.552 30.104 ( -0.000 -0.000 -8.353) 8.353 30.446 ( 0.000 0.000 0.845) 0.845 30.446 ( -0.000 0.000 0.845) 0.845 32.673 ( 0.000 0.000 11.078) 11.078 33.698 ( 0.000 0.000 1.736) 1.736 35.963 ( -0.000 0.000 0.117) 0.117 35.963 ( -0.000 0.000 0.117) 0.117 36.192 ( 0.000 0.000 -1.383) 1.383 36.192 ( 0.000 0.000 -1.383) 1.383 36.304 ( 0.000 0.000 -0.497) 0.497 37.273 ( 0.000 -0.000 -6.134) 6.134 ======================= Grid point 44 (10/40) ======================= q-point: ( 0.17 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( 6.158 4.029 18.636) 20.036 0.600 ( 10.287 5.421 16.206) 19.946 1.239 ( 18.943 11.136 34.781) 41.141 1.658 ( 2.025 0.295 -2.214) 3.014 1.716 ( 6.151 4.231 -1.890) 7.701 2.004 ( -4.006 -0.824 0.294) 4.100 2.114 ( 5.766 -3.216 0.327) 6.611 2.150 ( -4.506 3.014 3.289) 6.341 2.296 ( 1.365 0.108 6.701) 6.839 2.421 ( 1.577 0.846 14.576) 14.686 2.476 ( 5.537 3.487 -2.672) 7.068 3.241 ( -6.093 -0.545 -4.508) 7.599 3.246 ( -3.843 -5.737 -4.805) 8.412 3.411 ( -1.601 0.621 -7.681) 7.870 3.458 ( 3.594 0.723 -8.813) 9.545 3.543 ( -0.778 -0.055 -7.400) 7.441 3.668 ( -5.798 -4.840 2.904) 8.091 3.688 ( -6.257 -1.660 5.714) 8.635 3.830 ( -0.943 -0.432 4.783) 4.894 3.885 ( 0.050 -4.128 0.465) 4.154 3.915 ( -1.216 2.634 -3.302) 4.395 4.047 ( 3.780 2.391 -0.900) 4.562 4.219 ( -6.072 -3.458 8.476) 10.985 4.290 ( -4.135 -2.235 0.621) 4.741 4.414 ( 3.665 1.881 -0.616) 4.165 4.488 ( 0.330 0.054 6.943) 6.951 4.588 ( -1.131 -0.084 -0.534) 1.254 4.627 ( 0.107 -0.506 -2.983) 3.027 4.648 ( 2.240 2.177 0.811) 3.227 4.662 ( -0.159 -1.040 -2.867) 3.054 4.886 ( 3.269 2.549 1.147) 4.301 4.952 ( 0.556 -0.354 7.216) 7.246 5.048 ( -4.422 1.201 -2.474) 5.208 5.103 ( 1.905 -5.973 -2.555) 6.770 5.163 ( -1.992 2.315 -1.108) 3.249 5.487 ( -0.957 -0.704 -3.882) 4.059 5.564 ( 3.626 2.601 -4.706) 6.485 5.619 ( 1.170 0.394 1.638) 2.052 5.727 ( -1.224 -0.705 -2.315) 2.712 5.927 ( -4.337 -1.454 3.292) 5.636 5.982 ( 2.105 -0.010 0.320) 2.129 6.303 ( -9.657 -5.425 6.412) 12.798 12.725 ( -0.794 -0.460 1.348) 1.630 12.740 ( 0.278 0.163 1.259) 1.299 12.786 ( -0.602 -0.348 1.592) 1.737 12.958 ( -1.015 -0.584 -0.154) 1.181 12.979 ( 0.551 0.316 -0.490) 0.802 13.101 ( 0.619 0.133 0.196) 0.662 13.104 ( -0.457 0.001 -2.697) 2.735 13.142 ( 0.302 0.080 -0.518) 0.605 13.152 ( 0.833 0.533 -0.933) 1.359 13.209 ( -0.568 -0.284 -0.457) 0.782 13.216 ( 0.060 -0.086 -0.286) 0.304 13.220 ( 0.018 0.088 1.149) 1.152 17.340 ( -1.473 -1.344 -0.329) 2.021 17.363 ( -0.483 0.419 -0.264) 0.692 17.405 ( -0.679 -0.488 -2.696) 2.822 17.434 ( 0.478 0.175 -4.834) 4.861 17.626 ( 2.123 1.167 0.058) 2.424 17.676 ( 0.868 0.548 -2.387) 2.598 17.782 ( 0.305 0.367 0.186) 0.512 17.797 ( 0.827 -0.488 -0.223) 0.986 17.804 ( 0.408 1.012 -0.245) 1.118 17.824 ( 1.806 1.024 1.438) 2.525 17.900 ( -0.304 -0.212 2.125) 2.157 17.949 ( -0.441 -0.249 0.555) 0.751 17.967 ( -0.100 -0.066 0.860) 0.868 18.020 ( -2.227 -0.687 0.170) 2.336 18.054 ( 0.371 -0.950 0.785) 1.287 18.083 ( -0.208 0.633 0.341) 0.749 18.173 ( 1.072 0.223 -0.352) 1.150 18.191 ( 1.247 0.987 -1.969) 2.531 27.487 ( -1.856 -1.036 0.461) 2.175 27.561 ( -1.132 0.838 -0.096) 1.412 27.571 ( 0.785 -1.808 -0.286) 1.992 27.622 ( 1.475 2.190 -1.963) 3.290 27.647 ( 4.541 2.015 -1.484) 5.185 28.038 ( -2.191 -1.265 -3.078) 3.985 28.809 ( 0.420 0.097 0.038) 0.432 28.844 ( 0.920 0.751 2.082) 2.397 29.068 ( -0.232 -1.153 -2.020) 2.337 29.102 ( 2.288 2.663 -2.789) 4.484 29.113 ( -0.891 -0.884 -0.986) 1.596 29.850 ( -8.185 -3.906 10.408) 13.805 29.969 ( -2.702 -4.030 5.050) 7.004 30.067 ( -3.093 -0.012 -7.229) 7.863 30.471 ( -0.809 5.112 1.464) 5.379 30.482 ( 3.883 -3.534 2.182) 5.686 32.665 ( -3.921 -1.792 14.179) 14.820 32.780 ( -26.184 -15.541 42.175) 52.018 35.940 ( -2.253 -0.019 0.206) 2.262 35.958 ( 0.337 -1.218 0.497) 1.358 36.204 ( 0.737 0.527 -1.502) 1.754 36.325 ( 1.653 1.000 -1.280) 2.317 36.689 ( 14.833 8.547 -20.929) 27.039 37.257 ( -1.182 -0.682 -6.427) 6.570 ======================= Grid point 45 (11/40) ======================= q-point: ( 0.33 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 5.857 3.723 15.365) 16.859 0.987 ( 18.780 10.294 -2.176) 21.527 1.598 ( 6.333 6.966 12.932) 15.995 1.695 ( 1.208 -4.358 -0.253) 4.529 1.822 ( -5.968 -2.088 6.696) 9.210 1.940 ( 8.253 8.077 7.533) 13.787 2.129 ( 5.336 -4.404 2.485) 7.351 2.175 ( -1.230 3.494 1.910) 4.167 2.395 ( -0.125 -1.042 11.919) 11.965 2.457 ( 4.208 3.944 6.263) 8.514 2.600 ( 5.332 3.788 -4.935) 8.193 3.074 ( -6.063 -7.569 -1.279) 9.782 3.140 ( -5.058 -0.101 -2.491) 5.639 3.340 ( -5.435 -1.233 -2.808) 6.241 3.433 ( -3.489 -3.612 -0.542) 5.051 3.500 ( -0.725 -0.969 -1.708) 2.093 3.564 ( -3.160 0.219 3.991) 5.096 3.638 ( 1.026 -1.096 -3.577) 3.880 3.758 ( -5.211 -3.775 4.186) 7.677 3.814 ( -1.009 0.570 5.786) 5.901 3.951 ( 1.785 0.935 -2.177) 2.966 4.103 ( -0.981 -0.343 -2.961) 3.138 4.167 ( 2.578 0.487 -4.606) 5.300 4.252 ( -0.932 1.509 -1.695) 2.453 4.446 ( -0.322 -1.381 -2.481) 2.857 4.497 ( 1.022 0.502 3.425) 3.610 4.578 ( -0.475 1.370 1.603) 2.161 4.612 ( -0.938 -1.745 -1.046) 2.241 4.651 ( 0.598 -0.376 -1.581) 1.731 4.755 ( 4.694 2.059 4.762) 6.996 4.871 ( -4.377 -0.473 -9.660) 10.616 4.956 ( -0.787 4.525 4.422) 6.376 5.037 ( 1.203 -6.334 -1.866) 6.711 5.081 ( 3.246 -1.098 -2.382) 4.173 5.202 ( 1.280 4.410 0.765) 4.656 5.454 ( -1.623 -0.136 -0.665) 1.759 5.605 ( -2.272 -2.427 5.976) 6.838 5.650 ( 2.386 2.351 -3.906) 5.146 5.692 ( -1.546 -0.924 0.131) 1.806 5.801 ( -4.963 -1.587 8.514) 9.982 6.029 ( 3.291 -1.067 -1.470) 3.759 6.193 ( -2.246 0.202 -4.445) 4.984 12.705 ( -0.729 -0.425 1.501) 1.722 12.744 ( 0.064 0.044 1.211) 1.214 12.787 ( 0.426 0.242 1.290) 1.380 12.934 ( -0.821 -0.467 0.168) 0.959 12.995 ( 0.739 0.417 -0.380) 0.930 13.092 ( -0.483 -0.442 -2.009) 2.113 13.111 ( 0.016 0.333 -0.082) 0.343 13.156 ( 0.917 0.167 -1.102) 1.444 13.172 ( 0.546 0.481 -1.302) 1.492 13.193 ( -0.657 -0.240 -0.230) 0.737 13.213 ( -0.080 -0.309 0.147) 0.352 13.223 ( 0.048 0.186 0.201) 0.278 17.303 ( -0.957 -1.041 -0.472) 1.491 17.358 ( -0.588 0.507 -0.214) 0.805 17.383 ( -0.887 -0.638 -4.425) 4.558 17.436 ( 0.025 -0.162 -3.331) 3.335 17.677 ( 2.013 0.537 -1.703) 2.691 17.696 ( 0.546 0.865 -3.037) 3.205 17.797 ( 0.478 0.967 0.400) 1.151 17.807 ( 1.123 -0.876 -0.089) 1.427 17.822 ( 0.464 0.711 0.765) 1.143 17.842 ( -0.246 0.131 1.410) 1.438 17.898 ( 0.399 -0.101 3.923) 3.944 17.934 ( -0.833 -0.378 1.127) 1.451 17.957 ( -0.775 -0.423 0.925) 1.279 17.979 ( -1.707 -0.046 0.135) 1.713 18.061 ( 1.794 -1.705 1.184) 2.743 18.078 ( -1.361 1.556 0.343) 2.095 18.190 ( 0.509 -0.303 -0.438) 0.737 18.213 ( 0.494 0.673 -1.669) 1.866 27.465 ( -0.094 -0.004 0.489) 0.498 27.528 ( -1.817 -0.775 0.136) 1.980 27.581 ( 0.899 -0.464 -0.242) 1.040 27.655 ( 0.495 1.014 -1.937) 2.241 27.754 ( 4.573 2.567 -2.170) 5.675 27.969 ( -3.451 -1.999 -3.352) 5.209 28.814 ( -0.619 -1.360 5.164) 5.376 28.828 ( -0.587 0.778 2.138) 2.350 29.045 ( -0.965 -0.415 -3.565) 3.716 29.125 ( 1.738 -0.812 -2.212) 2.928 29.236 ( 7.018 6.027 -4.452) 10.267 29.674 ( -8.719 -4.237 1.922) 9.883 29.896 ( 1.556 -4.429 5.500) 7.231 30.004 ( -4.979 1.716 -2.215) 5.713 30.485 ( -2.579 4.352 4.678) 6.890 30.528 ( 4.786 -3.815 1.400) 6.278 32.389 ( -6.542 -2.789 26.528) 27.465 32.706 ( 1.199 -0.023 12.891) 12.946 35.898 ( -1.982 -0.106 0.399) 2.025 35.952 ( 0.352 -1.118 1.374) 1.806 36.222 ( 0.550 0.473 -1.688) 1.837 36.370 ( 1.693 1.127 -2.804) 3.464 36.867 ( 3.067 1.749 -10.908) 11.466 37.225 ( -1.253 -0.725 -7.564) 7.702 ======================= Grid point 46 (12/40) ======================= q-point: (-0.50 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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| 0.767 ( 0.000 0.000 13.743) 13.743 1.335 ( 0.000 0.000 0.555) 0.555 1.504 ( 0.000 0.000 -10.915) 10.915 1.668 ( 0.000 0.000 3.677) 3.677 1.819 ( 0.000 0.000 8.401) 8.401 2.085 ( 0.000 0.000 4.223) 4.223 2.167 ( 0.000 0.000 3.635) 3.635 2.269 ( -0.000 -0.000 19.750) 19.750 2.290 ( 0.000 0.000 11.510) 11.510 2.516 ( 0.000 0.000 -4.141) 4.141 2.730 ( 0.000 0.000 1.159) 1.159 2.933 ( 0.000 0.000 -3.843) 3.843 3.087 ( 0.000 0.000 -1.524) 1.524 3.263 ( 0.000 0.000 4.780) 4.780 3.382 ( 0.000 0.000 -2.066) 2.066 3.483 ( 0.000 0.000 6.066) 6.066 3.559 ( 0.000 0.000 -0.408) 0.408 3.612 ( 0.000 0.000 -2.033) 2.033 3.703 ( 0.000 0.000 -1.106) 1.106 3.808 ( 0.000 0.000 7.107) 7.107 3.995 ( 0.000 0.000 0.638) 0.638 4.058 ( 0.000 0.000 -5.650) 5.650 4.214 ( 0.000 0.000 -14.072) 14.072 4.252 ( 0.000 0.000 2.770) 2.770 4.429 ( 0.000 0.000 -2.495) 2.495 4.529 ( 0.000 0.000 2.515) 2.515 4.578 ( -0.000 0.000 -0.194) 0.194 4.579 ( 0.000 -0.000 1.918) 1.918 4.657 ( 0.000 0.000 0.228) 0.228 4.816 ( 0.000 -0.000 4.524) 4.524 4.821 ( -0.000 0.000 -12.337) 12.337 4.986 ( -0.000 0.000 2.091) 2.091 4.997 ( 0.000 -0.000 -4.384) 4.384 5.113 ( 0.000 0.000 0.366) 0.366 5.252 ( 0.000 0.000 -3.100) 3.100 5.446 ( 0.000 0.000 0.828) 0.828 5.536 ( 0.000 0.000 11.574) 11.574 5.657 ( 0.000 0.000 1.035) 1.035 5.694 ( 0.000 0.000 -4.142) 4.142 5.757 ( 0.000 0.000 9.580) 9.580 6.058 ( 0.000 0.000 -1.405) 1.405 6.176 ( 0.000 0.000 -8.969) 8.969 12.695 ( 0.000 0.000 1.574) 1.574 12.745 ( 0.000 0.000 1.175) 1.175 12.794 ( 0.000 0.000 1.196) 1.196 12.923 ( 0.000 0.000 0.262) 0.262 13.006 ( 0.000 0.000 -0.227) 0.227 13.083 ( 0.000 0.000 -1.829) 1.829 13.112 ( 0.000 0.000 -0.224) 0.224 13.168 ( 0.000 0.000 -1.382) 1.382 13.177 ( 0.000 0.000 -1.235) 1.235 13.187 ( 0.000 0.000 -0.104) 0.104 13.210 ( 0.000 0.000 -0.086) 0.086 13.224 ( 0.000 0.000 0.048) 0.048 17.289 ( 0.000 0.000 -0.576) 0.576 17.355 ( 0.000 0.000 -0.272) 0.272 17.370 ( 0.000 0.000 -4.560) 4.560 17.435 ( 0.000 0.000 -2.749) 2.749 17.696 ( 0.000 0.000 -4.332) 4.332 17.710 ( 0.000 0.000 -1.402) 1.402 17.811 ( 0.000 -0.000 -0.526) 0.526 17.814 ( 0.000 0.000 0.461) 0.461 17.831 ( 0.000 -0.000 1.950) 1.950 17.834 ( 0.000 0.000 1.654) 1.654 17.908 ( 0.000 0.000 3.456) 3.456 17.918 ( 0.000 0.000 1.487) 1.487 17.943 ( 0.000 0.000 0.939) 0.939 17.963 ( 0.000 0.000 0.223) 0.223 18.071 ( 0.000 -0.000 0.232) 0.232 18.074 ( -0.000 0.000 1.562) 1.562 18.190 ( 0.000 0.000 -0.513) 0.513 18.222 ( 0.000 0.000 -1.347) 1.347 27.473 ( -0.000 0.000 0.335) 0.335 27.498 ( 0.000 0.000 0.346) 0.346 27.587 ( 0.000 0.000 -0.161) 0.161 27.664 ( 0.000 -0.000 -1.667) 1.667 27.841 ( 0.000 0.000 -2.292) 2.292 27.895 ( -0.000 -0.000 -3.541) 3.541 28.793 ( 0.000 0.000 6.590) 6.590 28.834 ( 0.000 0.000 1.680) 1.680 29.032 ( 0.000 0.000 -4.475) 4.475 29.138 ( 0.000 0.000 -2.328) 2.328 29.446 ( 0.000 0.000 4.895) 4.895 29.455 ( -0.000 -0.000 -10.010) 10.010 29.928 ( 0.000 0.000 -3.778) 3.778 29.933 ( 0.000 0.000 8.274) 8.274 30.483 ( 0.000 0.000 5.214) 5.214 30.554 ( 0.000 0.000 1.330) 1.330 32.326 ( 0.000 0.000 21.006) 21.006 32.720 ( 0.000 0.000 12.589) 12.589 35.878 ( 0.000 0.000 0.488) 0.488 35.949 ( 0.000 0.000 1.772) 1.772 36.230 ( 0.000 0.000 -1.764) 1.764 36.394 ( 0.000 0.000 -3.632) 3.632 36.899 ( 0.000 0.000 -7.197) 7.197 37.208 ( 0.000 0.000 -8.370) 8.370 ======================= Grid point 51 (13/40) ======================= q-point: ( 0.17 0.17 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 5.219 8.130 16.550) 19.163 0.858 ( 9.636 17.908 -0.201) 20.337 1.525 ( 8.219 11.067 17.783) 22.500 1.747 ( -2.045 9.619 5.548) 11.291 1.811 ( 6.826 3.543 3.453) 8.430 1.935 ( 3.067 -9.223 3.655) 10.384 2.013 ( -7.448 1.263 -0.147) 7.556 2.257 ( -0.695 -2.474 4.471) 5.157 2.340 ( 5.496 9.958 -0.834) 11.404 2.431 ( -0.225 -0.729 16.876) 16.893 2.580 ( 4.080 5.756 -4.037) 8.129 3.092 ( -6.382 -7.068 -1.887) 9.708 3.176 ( -2.171 -6.197 -2.383) 6.985 3.380 ( -1.644 -5.980 -5.341) 8.185 3.480 ( -2.035 3.130 -6.284) 7.309 3.520 ( -1.015 -3.973 2.920) 5.034 3.570 ( 0.417 -3.542 -0.003) 3.567 3.631 ( -0.898 -0.166 -2.669) 2.821 3.762 ( -3.021 -3.073 9.470) 10.404 3.887 ( -1.822 -0.655 -0.552) 2.013 3.917 ( 0.759 -2.748 3.572) 4.570 4.070 ( -0.127 0.591 -4.364) 4.406 4.175 ( 0.754 1.329 -0.302) 1.558 4.259 ( 1.107 -0.430 -3.365) 3.568 4.445 ( -0.902 0.573 -2.093) 2.350 4.485 ( -0.374 -0.612 2.701) 2.795 4.585 ( 1.174 -0.320 1.442) 1.886 4.622 ( 0.618 -0.145 -3.021) 3.087 4.647 ( -2.284 0.413 0.540) 2.383 4.722 ( 2.250 3.877 4.074) 6.057 4.911 ( -3.140 -5.545 -4.414) 7.752 4.916 ( 2.465 -2.609 -1.463) 3.876 5.022 ( 1.149 6.189 1.807) 6.549 5.104 ( -2.523 3.600 -1.304) 4.585 5.214 ( 3.683 0.580 0.852) 3.825 5.428 ( -1.742 -3.793 -2.271) 4.752 5.624 ( 1.279 2.865 -1.846) 3.640 5.666 ( 1.907 2.456 1.062) 3.286 5.702 ( -0.906 -1.274 0.697) 1.712 5.880 ( 3.297 -8.549 2.282) 9.442 5.921 ( -8.908 0.228 4.778) 10.111 6.230 ( 0.414 -0.650 -2.600) 2.712 12.706 ( -0.639 -1.102 1.450) 1.930 12.750 ( 0.372 0.632 1.237) 1.438 12.782 ( 0.052 0.098 1.361) 1.365 12.938 ( -0.605 -1.058 0.109) 1.224 12.992 ( 0.531 0.933 -0.455) 1.166 13.088 ( -0.580 -0.865 -1.300) 1.666 13.119 ( 0.726 0.737 -0.832) 1.327 13.149 ( -0.074 0.609 -0.864) 1.059 13.165 ( 0.488 0.517 -1.324) 1.503 13.196 ( -0.378 -0.794 -0.270) 0.920 13.217 ( -0.233 0.211 -0.043) 0.318 13.221 ( 0.282 -0.013 0.486) 0.562 17.311 ( -1.141 -1.117 -0.298) 1.625 17.368 ( 0.935 -0.352 -0.537) 1.134 17.386 ( -0.872 -0.882 -4.018) 4.206 17.432 ( -0.428 -0.339 -3.695) 3.735 17.664 ( 0.856 2.194 -0.712) 2.461 17.691 ( 0.739 0.681 -3.565) 3.704 17.787 ( 0.376 0.326 0.256) 0.560 17.806 ( -0.092 1.030 0.253) 1.064 17.826 ( 0.761 1.121 -0.140) 1.362 17.839 ( 0.429 0.217 1.861) 1.922 17.893 ( -0.425 -0.340 3.666) 3.706 17.939 ( -0.380 -0.767 0.985) 1.305 17.962 ( -0.329 -0.410 0.850) 1.000 17.998 ( 0.664 -2.073 0.369) 2.208 18.029 ( -2.070 -0.273 0.823) 2.244 18.103 ( 1.182 0.856 0.502) 1.543 18.187 ( -0.343 1.084 -0.713) 1.342 18.204 ( 0.640 -0.068 -1.524) 1.654 27.465 ( -0.377 -0.743 0.514) 0.979 27.535 ( -0.663 -1.648 0.113) 1.780 27.580 ( -0.538 0.720 -0.125) 0.907 27.670 ( 2.085 1.777 -3.170) 4.190 27.709 ( 1.830 3.950 -1.115) 4.494 27.990 ( -1.847 -3.194 -3.314) 4.960 28.813 ( -1.394 -1.258 4.532) 4.906 28.836 ( 1.023 0.349 1.490) 1.841 29.066 ( -0.901 -1.959 0.265) 2.173 29.108 ( -0.782 2.538 -4.210) 4.978 29.184 ( 5.533 5.916 -5.461) 9.769 29.750 ( -1.151 -5.224 7.155) 8.933 29.902 ( -8.279 -2.536 -2.738) 9.081 30.016 ( 2.945 -4.164 1.314) 5.267 30.343 ( -3.275 -6.009 6.854) 9.685 30.643 ( 3.493 7.907 -0.477) 8.657 32.473 ( -3.431 -8.247 31.429) 32.674 32.665 ( -1.455 -0.621 11.850) 11.955 35.922 ( 1.107 -1.743 0.680) 2.174 35.954 ( -2.053 0.818 0.536) 2.274 36.146 ( -1.678 -3.476 -0.891) 3.962 36.432 ( 3.736 6.278 -2.505) 7.723 36.828 ( 1.965 3.451 -13.450) 14.024 37.233 ( -0.804 -1.391 -7.213) 7.390 ======================= Grid point 52 (14/40) ======================= q-point: ( 0.33 0.17 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 0.877 7.575 14.819) 16.666 1.235 ( 12.458 12.217 -4.918) 18.128 1.577 ( -5.869 -5.561 -5.125) 9.573 1.754 ( -6.744 6.004 3.647) 9.738 1.882 ( -0.338 6.271 10.240) 12.012 1.996 ( 9.259 -4.272 -2.971) 10.621 2.066 ( 4.155 1.629 10.307) 11.232 2.189 ( 2.876 -3.760 9.513) 10.625 2.347 ( -5.845 -2.522 17.891) 18.990 2.533 ( 3.520 2.950 0.563) 4.628 2.733 ( 4.457 8.153 -5.037) 10.569 2.920 ( -3.626 -5.434 0.647) 6.565 3.064 ( -2.524 -6.544 -3.583) 7.876 3.246 ( -2.325 -6.298 4.937) 8.333 3.472 ( -2.686 4.576 -2.382) 5.817 3.499 ( -0.038 1.225 3.242) 3.466 3.555 ( -1.137 -0.541 1.155) 1.709 3.633 ( -0.507 1.754 -2.795) 3.338 3.705 ( -0.450 -2.103 5.503) 5.908 3.831 ( -2.865 0.242 3.212) 4.311 3.930 ( 4.517 -1.852 -0.664) 4.927 4.031 ( -1.206 -5.160 -3.229) 6.205 4.226 ( 0.323 3.773 -4.278) 5.713 4.302 ( -0.022 2.956 -7.269) 7.847 4.415 ( -0.484 -1.372 -4.890) 5.101 4.509 ( 2.847 1.035 0.364) 3.051 4.570 ( -1.613 -1.873 -0.101) 2.474 4.606 ( -1.611 0.288 1.668) 2.337 4.644 ( 0.893 0.052 1.492) 1.740 4.763 ( 0.905 -1.886 2.915) 3.588 4.799 ( 0.042 -6.528 -7.518) 9.957 4.967 ( 0.304 4.209 -0.462) 4.245 5.107 ( 0.921 4.583 -1.859) 5.031 5.122 ( -1.141 4.590 1.129) 4.862 5.264 ( -0.235 2.785 -2.295) 3.616 5.378 ( 2.497 -5.764 -0.700) 6.320 5.622 ( -5.258 2.728 7.897) 9.872 5.682 ( -1.208 0.151 1.851) 2.215 5.707 ( 0.134 2.326 -3.401) 4.123 5.763 ( -3.307 -2.464 9.717) 10.555 5.892 ( 6.932 -8.950 -2.771) 11.655 6.244 ( -1.079 2.680 -6.653) 7.253 12.688 ( -0.079 -0.868 1.539) 1.769 12.759 ( -0.413 1.079 1.213) 1.675 12.788 ( 0.447 -0.168 1.183) 1.275 12.921 ( -0.205 -0.585 0.249) 0.668 13.012 ( 0.232 1.173 -0.310) 1.235 13.069 ( -0.025 -1.336 -0.982) 1.659 13.131 ( -0.580 1.139 -0.888) 1.556 13.158 ( 0.688 -0.018 -1.044) 1.250 13.169 ( 0.145 -0.695 -1.052) 1.269 13.188 ( -0.040 -0.115 -0.714) 0.725 13.216 ( -0.186 0.469 -0.123) 0.519 13.225 ( 0.033 0.012 0.091) 0.097 17.291 ( -0.328 -0.066 -0.478) 0.584 17.365 ( -0.375 -0.628 -4.310) 4.372 17.374 ( -0.577 0.648 -0.734) 1.136 17.423 ( 0.439 -1.074 -2.643) 2.886 17.691 ( 0.406 0.862 -2.871) 3.025 17.712 ( 0.520 0.366 -3.047) 3.113 17.799 ( 0.494 0.188 0.240) 0.580 17.819 ( 0.185 0.539 0.671) 0.881 17.835 ( 0.082 0.407 1.938) 1.982 17.850 ( -0.696 1.171 0.931) 1.650 17.890 ( 1.035 -0.434 2.841) 3.054 17.919 ( -0.633 -1.277 1.742) 2.251 17.950 ( -0.441 0.049 0.759) 0.879 17.977 ( -1.511 -0.333 0.626) 1.669 18.014 ( 1.608 -1.970 1.275) 2.844 18.126 ( -0.702 2.397 0.421) 2.533 18.187 ( -0.076 -0.099 -0.534) 0.548 18.209 ( 0.643 -0.891 -1.122) 1.571 27.464 ( 0.575 0.124 0.451) 0.741 27.501 ( -0.908 -1.453 0.223) 1.728 27.584 ( 0.164 0.417 0.091) 0.457 27.699 ( -1.102 2.804 -2.272) 3.773 27.800 ( 4.162 1.794 -2.304) 5.084 27.911 ( -2.755 -3.396 -3.218) 5.429 28.775 ( -0.262 -1.733 6.033) 6.283 28.869 ( -0.197 3.086 1.600) 3.482 29.021 ( -0.522 -2.742 -0.674) 2.871 29.131 ( 0.595 1.457 -4.988) 5.231 29.382 ( 7.598 8.145 -4.140) 11.884 29.602 ( -11.829 -2.414 -0.669) 12.092 29.797 ( 3.877 -7.073 -4.624) 9.297 30.017 ( -1.851 1.261 6.936) 7.289 30.258 ( 3.741 -10.581 8.674) 14.184 30.750 ( -2.117 9.891 -0.805) 10.147 32.399 ( -3.917 3.405 20.732) 21.372 32.647 ( 3.015 -5.147 13.251) 14.531 35.916 ( -2.927 1.708 0.417) 3.415 35.937 ( 1.385 -0.111 1.453) 2.011 36.102 ( 2.870 -7.242 -0.846) 7.835 36.537 ( -2.288 10.177 -4.003) 11.173 36.853 ( 1.886 -3.376 -7.560) 8.491 37.209 ( -0.451 -0.671 -8.257) 8.297 ======================= Grid point 53 (15/40) ======================= q-point: (-0.50 0.17 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( -7.205 3.052 14.831) 16.769 1.238 ( -16.291 -4.726 -4.391) 17.521 1.596 ( 8.396 0.950 -5.113) 9.876 1.707 ( -3.262 9.183 1.776) 9.906 1.906 ( -4.281 4.260 8.061) 10.072 1.980 ( -3.047 -7.135 2.927) 8.292 2.110 ( -7.372 -7.467 17.068) 20.036 2.163 ( 8.589 -2.258 -0.032) 8.881 2.360 ( 5.129 3.149 19.397) 20.309 2.518 ( -5.811 -0.921 -1.786) 6.148 2.718 ( -8.525 0.422 -2.264) 8.831 2.983 ( 7.109 -0.347 -0.893) 7.173 3.019 ( 6.067 -1.000 -2.575) 6.666 3.242 ( 5.957 -0.783 2.996) 6.714 3.468 ( -2.176 4.100 3.187) 5.631 3.509 ( -0.013 2.341 0.827) 2.483 3.547 ( -1.032 -0.691 -4.005) 4.193 3.663 ( -0.679 0.207 -1.038) 1.257 3.687 ( 2.962 0.700 5.977) 6.707 3.814 ( 0.428 1.767 4.836) 5.167 3.952 ( -0.981 -4.844 -2.393) 5.491 4.018 ( 5.512 -0.730 -1.987) 5.905 4.244 ( -1.116 0.459 0.543) 1.323 4.274 ( -5.523 2.740 -13.422) 14.770 4.422 ( 2.127 -0.431 -4.237) 4.760 4.508 ( -1.859 -1.838 1.785) 3.165 4.571 ( 1.213 0.682 0.111) 1.396 4.613 ( 0.960 0.978 1.951) 2.384 4.648 ( 0.335 -0.616 0.554) 0.894 4.769 ( 3.477 -2.347 -8.930) 9.867 4.778 ( 1.928 -2.125 3.071) 4.203 4.963 ( -4.160 2.039 0.806) 4.702 5.110 ( -2.327 0.197 2.137) 3.166 5.172 ( -0.678 3.952 -0.281) 4.019 5.226 ( -5.148 1.149 -6.798) 8.604 5.373 ( 2.935 -4.417 0.595) 5.336 5.633 ( 1.391 6.894 7.982) 10.639 5.671 ( -0.406 1.257 -0.814) 1.552 5.700 ( -1.751 -0.141 1.639) 2.403 5.746 ( 2.134 -0.052 4.851) 5.300 5.920 ( 6.195 -9.312 0.123) 11.185 6.239 ( -2.405 2.627 -7.193) 8.027 12.688 ( 0.793 -0.367 1.547) 1.777 12.759 ( -0.732 0.897 1.178) 1.652 12.788 ( -0.075 -0.470 1.210) 1.300 12.921 ( 0.604 -0.113 0.251) 0.664 13.013 ( -1.125 0.382 -0.335) 1.235 13.069 ( 1.208 -0.664 -0.930) 1.662 13.128 ( -0.854 1.007 -0.851) 1.571 13.163 ( -0.047 -0.544 -1.245) 1.359 13.168 ( 0.416 -0.538 -1.001) 1.210 13.186 ( 0.010 0.106 -0.669) 0.677 13.219 ( -0.107 0.488 -0.084) 0.506 13.223 ( -0.172 -0.157 0.088) 0.249 17.294 ( 0.499 0.160 -0.505) 0.728 17.360 ( -0.065 0.404 -2.313) 2.349 17.372 ( 0.101 0.477 -2.979) 3.018 17.425 ( 0.816 -0.857 -2.340) 2.622 17.697 ( -0.318 0.002 -3.251) 3.267 17.706 ( -1.155 -0.211 -2.702) 2.946 17.798 ( -0.512 -0.249 0.056) 0.572 17.824 ( -0.034 -0.256 0.674) 0.722 17.835 ( -0.203 0.083 1.863) 1.876 17.847 ( -1.232 1.454 1.180) 2.242 17.894 ( -0.014 -1.387 3.423) 3.693 17.916 ( 1.493 0.121 1.241) 1.945 17.955 ( -0.155 0.834 0.947) 1.271 17.961 ( 0.615 0.406 0.499) 0.890 18.024 ( 1.602 -2.042 1.122) 2.827 18.122 ( -2.044 1.881 0.430) 2.811 18.192 ( 0.603 0.352 -0.744) 1.020 18.206 ( 0.100 -1.312 -0.902) 1.595 27.464 ( -0.424 -0.424 0.427) 0.736 27.500 ( 1.614 0.091 0.289) 1.642 27.588 ( 0.015 -0.117 0.041) 0.125 27.695 ( -2.251 2.460 -2.425) 4.122 27.800 ( -3.574 -2.658 -2.087) 4.919 27.912 ( 4.309 0.673 -3.280) 5.457 28.776 ( 1.747 -0.680 6.119) 6.400 28.868 ( -2.745 1.751 1.501) 3.585 29.019 ( 2.419 -0.805 -0.898) 2.702 29.143 ( -0.370 -0.158 -4.338) 4.357 29.362 ( -11.464 -1.540 -5.137) 12.656 29.601 ( 6.684 7.676 0.133) 10.179 29.833 ( 8.156 -7.747 -6.870) 13.181 29.985 ( -3.447 3.544 9.208) 10.451 30.261 ( 7.087 -8.042 8.487) 13.672 30.758 ( -6.785 6.419 -0.967) 9.390 32.388 ( -1.667 5.027 20.850) 21.512 32.656 ( 3.428 -5.043 13.243) 14.579 35.899 ( -0.861 1.907 0.606) 2.178 35.958 ( 0.407 0.427 1.453) 1.568 36.098 ( 4.741 -6.335 -1.069) 7.985 36.537 ( -7.744 7.095 -3.965) 11.226 36.853 ( 1.992 -3.317 -7.563) 8.495 37.209 ( 0.808 0.055 -8.257) 8.296 ======================= Grid point 58 (16/40) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( -0.000 -0.000 16.070) 16.070 1.442 ( -3.500 -7.001 -6.193) 9.980 1.442 ( 3.500 7.001 -6.193) 9.980 1.919 ( -0.000 -0.000 2.532) 2.532 1.925 ( -2.724 -5.447 1.586) 6.293 1.925 ( 2.724 5.447 1.586) 6.293 1.989 ( -0.000 -0.000 -2.274) 2.274 2.246 ( -3.212 -6.423 21.913) 23.059 2.246 ( 3.212 6.423 21.913) 23.059 2.566 ( -0.000 -0.000 -0.054) 0.054 2.886 ( 0.000 -0.000 2.071) 2.071 2.898 ( -3.049 -6.097 -5.231) 8.592 2.898 ( 3.049 6.097 -5.231) 8.592 3.169 ( -0.000 -0.000 6.213) 6.213 3.517 ( -0.414 -0.829 3.765) 3.877 3.517 ( 0.414 0.829 3.765) 3.877 3.571 ( -0.000 -0.000 -4.532) 4.532 3.668 ( -0.280 -0.560 4.271) 4.317 3.668 ( 0.280 0.560 4.271) 4.317 3.828 ( -0.000 -0.000 -1.232) 1.232 3.936 ( -1.124 -2.248 -1.491) 2.922 3.936 ( 1.124 2.248 -1.491) 2.922 4.265 ( 0.000 -0.000 1.138) 1.138 4.376 ( -1.369 -2.738 -11.139) 11.552 4.376 ( 1.369 2.738 -11.139) 11.552 4.528 ( -0.000 -0.000 -0.447) 0.447 4.568 ( -1.226 -2.451 -1.107) 2.956 4.568 ( 1.226 2.451 -1.107) 2.956 4.649 ( -0.000 -0.000 2.940) 2.940 4.730 ( -0.395 -0.790 -0.269) 0.923 4.730 ( 0.395 0.790 -0.269) 0.923 5.074 ( -2.068 -4.136 1.006) 4.732 5.074 ( 2.068 4.136 1.006) 4.732 5.248 ( -2.274 -4.548 -0.426) 5.103 5.248 ( 2.274 4.548 -0.426) 5.103 5.343 ( -0.000 -0.000 -8.544) 8.544 5.673 ( -0.838 -1.677 7.682) 7.907 5.673 ( 0.838 1.677 7.682) 7.907 5.737 ( -0.000 -0.000 -4.048) 4.048 5.744 ( -1.917 -3.834 2.764) 5.101 5.744 ( 1.917 3.834 2.764) 5.101 6.275 ( -0.000 -0.000 -7.221) 7.221 12.678 ( -0.000 -0.000 1.565) 1.565 12.779 ( -0.331 -0.662 1.172) 1.386 12.779 ( 0.331 0.662 1.172) 1.386 12.915 ( -0.000 -0.000 0.276) 0.276 13.040 ( -0.638 -1.276 -0.430) 1.489 13.040 ( 0.638 1.276 -0.430) 1.489 13.151 ( -0.346 -0.692 -1.012) 1.273 13.151 ( 0.346 0.692 -1.012) 1.273 13.159 ( -0.000 -0.000 -0.925) 0.925 13.187 ( -0.000 -0.000 -1.157) 1.157 13.224 ( -0.055 -0.110 -0.085) 0.149 13.224 ( 0.055 0.110 -0.085) 0.149 17.292 ( -0.000 -0.000 -0.545) 0.545 17.357 ( -0.000 -0.000 -4.581) 4.581 17.396 ( -0.639 -1.278 -1.424) 2.017 17.396 ( 0.639 1.278 -1.424) 2.017 17.708 ( -0.267 -0.534 -3.334) 3.387 17.708 ( 0.267 0.534 -3.334) 3.387 17.811 ( -0.350 -0.699 0.399) 0.878 17.811 ( 0.350 0.699 0.399) 0.878 17.844 ( -0.000 -0.000 3.406) 3.406 17.884 ( -0.307 -0.613 2.476) 2.569 17.884 ( 0.307 0.613 2.476) 2.569 17.885 ( -0.000 0.000 -0.613) 0.613 17.964 ( -0.295 -0.590 0.778) 1.020 17.964 ( 0.295 0.590 0.778) 1.020 17.989 ( 0.000 -0.000 1.772) 1.772 18.171 ( -0.822 -1.644 -0.277) 1.859 18.171 ( 0.822 1.644 -0.277) 1.859 18.194 ( -0.000 -0.000 -0.588) 0.588 27.475 ( -0.430 -0.860 0.359) 1.026 27.475 ( 0.430 0.860 0.359) 1.026 27.588 ( -0.000 -0.000 0.244) 0.244 27.740 ( 0.000 -0.000 -2.680) 2.680 27.842 ( -1.260 -2.519 -2.657) 3.872 27.842 ( 1.260 2.519 -2.657) 3.872 28.756 ( -0.000 -0.000 6.177) 6.177 28.946 ( -1.799 -3.598 1.197) 4.197 28.946 ( 1.799 3.598 1.197) 4.197 29.149 ( -0.000 -0.000 -6.162) 6.162 29.565 ( 0.000 -0.000 11.242) 11.242 29.594 ( -3.712 -7.424 -12.497) 15.003 29.594 ( 3.712 7.424 -12.497) 15.003 30.094 ( -2.684 -5.368 10.023) 11.682 30.094 ( 2.684 5.368 10.023) 11.682 30.858 ( -0.000 -0.000 -1.897) 1.897 32.514 ( -3.192 -6.384 16.056) 17.571 32.514 ( 3.192 6.384 16.056) 17.571 35.938 ( -0.000 -0.000 2.047) 2.047 35.978 ( -1.868 -3.736 -0.281) 4.186 35.978 ( 1.868 3.736 -0.281) 4.186 36.732 ( -3.593 -7.186 -5.428) 9.696 36.732 ( 3.593 7.186 -5.428) 9.696 37.202 ( 0.000 -0.000 -8.545) 8.545 ======================= Grid point 86 (17/40) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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| 1.004 ( 0.000 0.000 25.035) 25.035 1.004 ( -0.000 0.000 25.035) 25.035 1.580 ( -0.000 0.000 -0.471) 0.471 1.580 ( -0.000 0.000 -0.471) 0.471 1.786 ( -0.000 0.000 43.643) 43.643 2.056 ( 0.000 0.000 2.518) 2.518 2.056 ( 0.000 -0.000 2.518) 2.518 2.215 ( 0.000 0.000 -3.287) 3.287 2.483 ( 0.000 0.000 6.407) 6.407 2.483 ( 0.000 0.000 6.407) 6.407 2.670 ( 0.000 0.000 17.248) 17.248 3.209 ( 0.000 0.000 -8.369) 8.369 3.209 ( 0.000 0.000 -8.369) 8.369 3.240 ( -0.000 -0.000 -2.889) 2.889 3.240 ( -0.000 -0.000 -2.889) 2.889 3.291 ( 0.000 0.000 -15.096) 15.096 3.860 ( 0.000 0.000 -2.756) 2.756 3.860 ( -0.000 -0.000 -2.756) 2.756 3.866 ( -0.000 -0.000 2.124) 2.124 3.866 ( -0.000 -0.000 2.124) 2.124 3.898 ( 0.000 0.000 -1.092) 1.092 4.032 ( 0.000 -0.000 11.138) 11.138 4.361 ( -0.000 -0.000 0.411) 0.411 4.361 ( 0.000 0.000 0.411) 0.411 4.413 ( -0.000 -0.000 -14.268) 14.268 4.413 ( 0.000 0.000 -14.268) 14.268 4.478 ( 0.000 -0.000 5.555) 5.555 4.604 ( -0.000 0.000 -4.411) 4.411 4.686 ( -0.000 -0.000 3.449) 3.449 4.686 ( 0.000 0.000 3.449) 3.449 4.789 ( -0.000 -0.000 0.643) 0.643 5.050 ( 0.000 0.000 -4.050) 4.050 5.166 ( 0.000 -0.000 8.543) 8.543 5.208 ( 0.000 -0.000 9.015) 9.015 5.208 ( 0.000 0.000 9.015) 9.015 5.365 ( 0.000 0.000 -7.495) 7.495 5.365 ( 0.000 0.000 -7.495) 7.495 5.598 ( -0.000 0.000 -0.781) 0.781 5.647 ( -0.000 0.000 -5.516) 5.516 5.978 ( 0.000 0.000 -0.389) 0.389 5.978 ( 0.000 0.000 -0.389) 0.389 6.438 ( 0.000 0.000 -7.764) 7.764 12.770 ( -0.000 0.000 2.161) 2.161 12.770 ( 0.000 -0.000 2.161) 2.161 12.816 ( 0.000 0.000 0.605) 0.605 12.959 ( 0.000 -0.000 -0.857) 0.857 12.959 ( 0.000 -0.000 -0.857) 0.857 13.034 ( 0.000 0.000 -3.965) 3.965 13.114 ( 0.000 0.000 1.478) 1.478 13.135 ( 0.000 -0.000 -0.265) 0.265 13.135 ( 0.000 0.000 -0.265) 0.265 13.198 ( -0.000 0.000 -1.130) 1.130 13.198 ( 0.000 0.000 -1.130) 1.130 13.240 ( 0.000 0.000 0.447) 0.447 17.360 ( -0.000 0.000 -0.338) 0.338 17.360 ( 0.000 0.000 -0.338) 0.338 17.388 ( 0.000 -0.000 -1.324) 1.324 17.388 ( 0.000 0.000 -1.324) 1.324 17.610 ( 0.000 -0.000 1.067) 1.067 17.669 ( -0.000 0.000 1.152) 1.152 17.776 ( 0.000 -0.000 -0.259) 0.259 17.776 ( -0.000 0.000 -0.259) 0.259 17.781 ( 0.000 0.000 -0.698) 0.698 17.781 ( 0.000 0.000 -0.698) 0.698 17.894 ( -0.000 0.000 -0.840) 0.840 17.958 ( 0.000 0.000 0.070) 0.070 17.989 ( 0.000 0.000 1.042) 1.042 18.062 ( -0.000 -0.000 -0.508) 0.508 18.081 ( 0.000 0.000 1.138) 1.138 18.081 ( 0.000 0.000 1.138) 1.138 18.155 ( 0.000 -0.000 -0.365) 0.365 18.155 ( 0.000 0.000 -0.365) 0.365 27.555 ( -0.000 0.000 -0.182) 0.182 27.555 ( 0.000 -0.000 -0.182) 0.182 27.560 ( 0.000 0.000 1.568) 1.568 27.579 ( 0.000 0.000 -0.176) 0.176 27.579 ( 0.000 0.000 -0.176) 0.176 27.991 ( 0.000 0.000 -4.765) 4.765 28.799 ( 0.000 0.000 -0.024) 0.024 28.799 ( -0.000 0.000 -0.024) 0.024 29.028 ( 0.000 0.000 -2.993) 2.993 29.028 ( 0.000 0.000 -2.993) 2.993 29.153 ( 0.000 -0.000 0.497) 0.497 29.895 ( 0.000 0.000 -12.431) 12.431 30.128 ( 0.000 0.000 6.760) 6.760 30.128 ( 0.000 0.000 6.760) 6.760 30.464 ( 0.000 -0.000 0.769) 0.769 30.464 ( -0.000 0.000 0.769) 0.769 32.949 ( 0.000 0.000 16.291) 16.291 33.735 ( 0.000 0.000 1.727) 1.727 35.968 ( -0.000 0.000 0.441) 0.441 35.968 ( 0.000 -0.000 0.441) 0.441 36.155 ( 0.000 0.000 -2.378) 2.378 36.155 ( 0.000 0.000 -2.378) 2.378 36.302 ( -0.000 0.000 0.652) 0.652 37.107 ( -0.000 0.000 -10.591) 10.591 ======================= Grid point 87 (18/40) ======================= q-point: ( 0.17 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( -2.051 -0.401 22.817) 22.913 1.011 ( 1.789 -0.016 22.243) 22.315 1.632 ( 1.528 5.269 1.654) 5.729 1.667 ( 6.622 -0.279 1.968) 6.914 1.923 ( 7.204 4.039 18.652) 20.399 2.090 ( 3.038 1.154 11.094) 11.560 2.138 ( 4.785 2.896 8.354) 10.053 2.190 ( -0.156 0.636 1.383) 1.530 2.423 ( -1.081 -1.261 6.437) 6.648 2.491 ( 0.089 0.724 3.193) 3.275 2.741 ( 3.917 2.027 17.113) 17.672 3.135 ( -4.234 -1.998 -7.606) 8.931 3.181 ( -0.953 -2.059 -2.794) 3.599 3.238 ( -1.464 1.276 -5.954) 6.263 3.305 ( 4.987 1.128 -5.750) 7.695 3.358 ( 3.780 2.934 -10.909) 11.912 3.722 ( -7.230 -3.998 2.250) 8.563 3.752 ( -2.850 -2.481 0.212) 3.785 3.831 ( -4.281 0.196 -1.495) 4.538 3.883 ( -0.579 -3.111 -1.646) 3.567 3.999 ( -0.669 0.058 3.079) 3.152 4.020 ( 2.539 1.850 4.568) 5.544 4.293 ( -4.973 -2.374 -0.824) 5.572 4.352 ( -5.418 -2.840 1.466) 6.291 4.399 ( -0.247 -3.095 -9.286) 9.791 4.427 ( 0.697 2.611 -9.043) 9.438 4.475 ( 3.193 1.317 -0.688) 3.522 4.618 ( 0.424 0.406 -2.812) 2.873 4.636 ( 0.402 0.516 5.530) 5.568 4.701 ( 1.563 1.099 0.905) 2.114 4.891 ( 2.278 1.995 -0.690) 3.106 4.984 ( -6.326 -3.719 -4.020) 8.367 5.104 ( -2.864 -6.361 4.194) 8.139 5.128 ( 0.266 -1.623 7.168) 7.355 5.185 ( -3.439 4.960 5.781) 8.358 5.391 ( 1.901 -0.715 -5.704) 6.055 5.456 ( 4.453 2.805 -5.533) 7.636 5.626 ( 2.155 1.664 -0.734) 2.820 5.671 ( 1.650 0.926 -2.694) 3.292 5.961 ( -1.615 -0.286 0.549) 1.729 5.974 ( 0.026 -0.829 -1.416) 1.641 6.337 ( -7.199 -4.088 -2.507) 8.650 12.761 ( -0.620 -0.376 2.304) 2.416 12.773 ( 0.221 0.153 2.109) 2.126 12.811 ( -0.189 -0.116 1.088) 1.110 12.953 ( -0.480 -0.281 -0.389) 0.679 12.966 ( 0.611 0.360 -0.811) 1.077 13.039 ( 0.293 0.163 -3.618) 3.633 13.112 ( -0.080 -0.083 0.836) 0.844 13.132 ( -0.241 0.000 -0.512) 0.566 13.139 ( 0.421 0.139 -0.481) 0.654 13.194 ( -0.372 -0.170 -1.055) 1.131 13.202 ( 0.248 0.100 -0.955) 0.992 13.236 ( -0.354 -0.202 0.283) 0.497 17.333 ( -1.876 -1.015 -0.373) 2.165 17.347 ( -1.864 -1.503 -1.522) 2.837 17.362 ( -0.583 0.157 -0.590) 0.844 17.388 ( 0.013 -0.123 -1.563) 1.568 17.630 ( 0.830 0.449 0.331) 1.000 17.645 ( -0.327 -0.162 -0.551) 0.661 17.780 ( 0.033 0.777 -0.487) 0.918 17.787 ( 1.084 -0.566 -0.533) 1.334 17.798 ( 1.031 0.977 -0.379) 1.470 17.837 ( 2.088 1.247 -0.273) 2.447 17.924 ( 2.510 1.398 0.780) 2.978 17.957 ( -0.097 -0.014 0.220) 0.241 17.985 ( -0.282 -0.181 0.860) 0.923 18.024 ( -2.014 -0.986 0.194) 2.251 18.073 ( -0.007 -0.326 1.076) 1.124 18.093 ( -0.176 0.091 0.617) 0.648 18.163 ( 0.674 0.445 -0.630) 1.024 18.167 ( 0.702 0.339 -0.714) 1.057 27.503 ( -1.659 -0.943 1.218) 2.264 27.560 ( -0.327 0.705 -0.008) 0.777 27.568 ( 0.088 -1.381 -0.047) 1.384 27.597 ( 0.880 1.219 -0.737) 1.675 27.632 ( 3.392 1.769 -0.359) 3.842 27.961 ( -2.304 -1.329 -4.616) 5.327 28.810 ( 0.898 0.465 0.155) 1.023 28.857 ( 3.902 2.357 -0.045) 4.559 29.018 ( -0.540 -1.198 -3.003) 3.278 29.042 ( 0.865 1.420 -3.183) 3.591 29.118 ( -1.914 -1.170 0.997) 2.454 29.833 ( -5.513 -3.078 -11.576) 13.186 30.044 ( -4.520 -3.445 8.491) 10.218 30.116 ( -1.149 0.086 7.160) 7.252 30.489 ( 1.380 1.940 0.439) 2.421 30.507 ( 2.818 0.435 0.342) 2.872 32.953 ( 0.102 0.094 16.489) 16.489 33.373 ( -21.106 -12.210 19.119) 30.985 35.948 ( -1.838 -0.237 0.638) 1.960 35.974 ( 1.087 -0.412 1.162) 1.644 36.163 ( 0.396 0.596 -2.591) 2.688 36.299 ( 0.869 0.307 -1.561) 1.812 36.387 ( 12.313 7.152 -10.129) 17.474 37.087 ( -1.633 -0.943 -10.757) 10.921 ======================= Grid point 88 (19/40) ======================= q-point: ( 0.33 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 3.035 3.670 13.902) 14.696 1.120 ( 10.347 2.648 14.613) 18.100 1.684 ( -4.836 -5.740 1.203) 7.602 1.722 ( -0.104 8.758 4.765) 9.971 1.975 ( 0.509 -3.161 5.127) 6.045 2.089 ( 1.073 -2.860 4.011) 5.042 2.176 ( 2.013 -0.153 1.844) 2.734 2.394 ( 8.651 4.867 11.527) 15.212 2.461 ( -2.883 8.958 4.242) 10.323 2.571 ( 11.389 0.411 9.927) 15.114 2.803 ( 1.733 0.125 19.110) 19.189 3.029 ( -5.326 -2.238 -3.235) 6.621 3.132 ( -1.030 -3.987 3.072) 5.138 3.247 ( 0.009 3.913 -5.779) 6.979 3.405 ( 4.031 -1.918 -2.626) 5.179 3.451 ( 1.960 4.954 -6.424) 8.345 3.569 ( -3.790 -2.518 2.346) 5.119 3.685 ( -2.927 -1.525 3.766) 5.007 3.747 ( -4.568 -2.234 -4.907) 7.066 3.852 ( 1.802 -1.622 -2.953) 3.820 3.936 ( -2.779 -0.609 2.946) 4.095 4.054 ( -3.139 -1.790 0.200) 3.619 4.138 ( -5.815 -1.332 -0.808) 6.020 4.264 ( -0.107 0.607 0.891) 1.083 4.375 ( 1.041 -3.887 -7.486) 8.499 4.468 ( 0.020 2.185 -7.110) 7.439 4.563 ( 3.705 -0.096 -1.918) 4.173 4.610 ( -2.040 1.591 1.750) 3.123 4.665 ( 1.215 0.805 4.361) 4.598 4.751 ( -6.096 0.800 -2.262) 6.551 4.776 ( 0.666 0.493 -1.508) 1.721 4.915 ( -0.123 -7.997 -6.234) 10.140 5.076 ( 2.489 -0.593 1.340) 2.888 5.109 ( -0.553 0.383 6.570) 6.604 5.184 ( -3.258 4.575 -0.340) 5.627 5.426 ( 2.425 -0.521 -2.770) 3.718 5.533 ( 2.327 0.052 -7.351) 7.711 5.683 ( 0.814 0.482 0.984) 1.365 5.722 ( 2.237 4.688 2.425) 5.732 5.929 ( -1.709 0.939 3.839) 4.306 5.967 ( 2.458 -4.351 -4.599) 6.792 6.153 ( -8.253 -2.990 0.397) 8.786 12.745 ( -0.552 -0.362 2.591) 2.674 12.776 ( -0.022 0.074 2.009) 2.011 12.814 ( 0.386 0.179 1.361) 1.426 12.939 ( -0.522 -0.300 0.355) 0.699 12.986 ( 0.990 0.601 -0.548) 1.281 13.043 ( -0.007 -0.068 -2.800) 2.800 13.108 ( -0.242 -0.226 -0.217) 0.396 13.131 ( 0.035 0.305 -1.308) 1.344 13.150 ( 0.517 0.054 -0.792) 0.947 13.183 ( -0.518 -0.019 -0.806) 0.958 13.204 ( 0.045 -0.233 -0.822) 0.856 13.227 ( -0.357 -0.146 -0.064) 0.390 17.292 ( -1.315 -0.821 -0.697) 1.700 17.302 ( -1.321 -0.911 -2.806) 3.232 17.359 ( -0.298 0.345 -0.130) 0.474 17.386 ( 0.023 -0.271 -1.944) 1.963 17.625 ( -0.216 -0.163 -2.209) 2.225 17.671 ( 1.142 0.665 -0.510) 1.416 17.789 ( 0.195 0.410 -1.004) 1.102 17.805 ( 0.856 0.145 -0.354) 0.938 17.831 ( 1.489 0.576 0.166) 1.605 17.859 ( 0.240 0.414 0.367) 0.603 17.949 ( 0.117 -1.051 0.477) 1.160 17.962 ( -0.413 -0.101 1.522) 1.580 17.981 ( -0.290 0.898 1.884) 2.107 17.989 ( -0.922 -0.185 1.170) 1.501 18.082 ( 0.315 -1.367 0.640) 1.542 18.090 ( 0.540 1.548 0.834) 1.840 18.176 ( -0.056 0.345 -1.187) 1.237 18.182 ( 0.802 0.032 -1.102) 1.363 27.481 ( -0.210 -0.062 1.286) 1.305 27.534 ( -1.454 -0.753 0.429) 1.692 27.578 ( 0.904 -0.159 0.084) 0.922 27.624 ( 0.592 1.043 -1.164) 1.671 27.715 ( 3.665 1.930 -1.808) 4.519 27.892 ( -3.308 -1.892 -4.273) 5.725 28.840 ( 1.573 0.810 0.560) 1.856 28.916 ( 0.014 0.433 3.166) 3.195 28.980 ( -1.505 -1.648 -2.849) 3.619 29.082 ( 1.069 -0.158 -1.814) 2.112 29.147 ( 5.335 4.662 -4.093) 8.182 29.643 ( -9.386 -5.574 -7.430) 13.205 29.959 ( -1.380 -2.400 7.065) 7.589 30.097 ( -1.324 0.804 7.563) 7.720 30.535 ( -2.958 8.474 0.394) 8.984 30.547 ( 5.731 -7.120 0.354) 9.147 32.904 ( -6.360 -2.945 22.900) 23.948 33.040 ( -3.622 -2.732 20.238) 20.741 35.911 ( -1.676 -0.187 1.001) 1.961 35.993 ( 1.349 -0.665 2.813) 3.190 36.176 ( 0.043 1.023 -2.888) 3.064 36.307 ( 0.331 -0.145 -3.253) 3.273 36.629 ( 7.105 4.103 -12.324) 14.805 37.035 ( -2.401 -1.389 -11.532) 11.861 ======================= Grid point 89 (20/40) ======================= q-point: (-0.50 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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| 1.041 ( 0.000 0.000 11.540) 11.540 1.393 ( 0.000 0.000 1.759) 1.759 1.434 ( -0.000 -0.000 8.204) 8.204 1.787 ( 0.000 0.000 8.530) 8.530 1.938 ( 0.000 0.000 3.517) 3.517 2.084 ( 0.000 0.000 -0.812) 0.812 2.234 ( 0.000 0.000 4.264) 4.264 2.403 ( 0.000 -0.000 -2.865) 2.865 2.574 ( 0.000 -0.000 1.131) 1.131 2.716 ( 0.000 0.000 25.101) 25.101 2.850 ( 0.000 0.000 16.438) 16.438 2.912 ( -0.000 -0.000 2.379) 2.379 3.088 ( 0.000 0.000 3.297) 3.297 3.298 ( 0.000 -0.000 -6.339) 6.339 3.375 ( 0.000 0.000 5.012) 5.012 3.506 ( 0.000 0.000 -7.598) 7.598 3.598 ( -0.000 -0.000 3.746) 3.746 3.607 ( 0.000 0.000 4.447) 4.447 3.668 ( 0.000 0.000 -1.885) 1.885 3.877 ( 0.000 0.000 -1.073) 1.073 3.922 ( 0.000 0.000 -6.847) 6.847 3.972 ( 0.000 0.000 -4.370) 4.370 4.082 ( 0.000 0.000 2.520) 2.520 4.305 ( 0.000 0.000 0.961) 0.961 4.348 ( 0.000 0.000 -6.563) 6.563 4.468 ( 0.000 0.000 -9.419) 9.419 4.586 ( -0.000 0.000 0.760) 0.760 4.614 ( 0.000 0.000 1.717) 1.717 4.659 ( 0.000 0.000 -1.242) 1.242 4.689 ( 0.000 0.000 3.331) 3.331 4.817 ( 0.000 0.000 -2.664) 2.664 4.864 ( 0.000 0.000 -7.565) 7.565 5.078 ( 0.000 -0.000 4.036) 4.036 5.132 ( 0.000 0.000 1.005) 1.005 5.172 ( 0.000 0.000 -2.129) 2.129 5.446 ( 0.000 0.000 -1.051) 1.051 5.551 ( 0.000 -0.000 -8.586) 8.586 5.684 ( 0.000 0.000 2.812) 2.812 5.794 ( 0.000 0.000 8.435) 8.435 5.922 ( 0.000 0.000 5.872) 5.872 5.981 ( 0.000 -0.000 -9.153) 9.153 6.027 ( -0.000 0.000 -0.977) 0.977 12.738 ( 0.000 0.000 2.735) 2.735 12.776 ( 0.000 0.000 1.988) 1.988 12.820 ( 0.000 0.000 1.315) 1.315 12.932 ( 0.000 0.000 0.637) 0.637 13.003 ( 0.000 0.000 -0.047) 0.047 13.039 ( 0.000 0.000 -2.561) 2.561 13.104 ( 0.000 0.000 -0.654) 0.654 13.134 ( 0.000 0.000 -1.938) 1.938 13.154 ( 0.000 0.000 -0.812) 0.812 13.179 ( 0.000 0.000 -0.712) 0.712 13.202 ( 0.000 0.000 -0.784) 0.784 13.223 ( 0.000 0.000 -0.260) 0.260 17.275 ( 0.000 0.000 -0.791) 0.791 17.285 ( 0.000 0.000 -3.226) 3.226 17.358 ( 0.000 0.000 0.021) 0.021 17.385 ( 0.000 0.000 -2.121) 2.121 17.623 ( 0.000 0.000 -2.793) 2.793 17.685 ( 0.000 0.000 -0.991) 0.991 17.794 ( 0.000 0.000 -1.167) 1.167 17.813 ( 0.000 0.000 -0.555) 0.555 17.852 ( 0.000 0.000 0.283) 0.283 17.863 ( 0.000 0.000 1.102) 1.102 17.947 ( -0.000 0.000 0.643) 0.643 17.948 ( 0.000 -0.000 0.543) 0.543 17.981 ( 0.000 -0.000 2.764) 2.764 17.982 ( -0.000 0.000 2.089) 2.089 18.078 ( 0.000 -0.000 0.435) 0.435 18.106 ( -0.000 0.000 1.485) 1.485 18.176 ( 0.000 -0.000 -0.916) 0.916 18.189 ( 0.000 0.000 -1.828) 1.828 27.486 ( 0.000 0.000 1.019) 1.019 27.510 ( 0.000 0.000 0.856) 0.856 27.586 ( 0.000 0.000 0.183) 0.183 27.635 ( 0.000 -0.000 -1.188) 1.188 27.790 ( 0.000 0.000 -2.794) 2.794 27.820 ( -0.000 0.000 -3.809) 3.809 28.866 ( 0.000 0.000 1.332) 1.332 28.907 ( 0.000 0.000 4.098) 4.098 28.953 ( 0.000 -0.000 -2.965) 2.965 29.090 ( 0.000 0.000 -2.182) 2.182 29.288 ( 0.000 0.000 -7.292) 7.292 29.467 ( 0.000 -0.000 -3.986) 3.986 29.936 ( 0.000 0.000 5.960) 5.960 30.089 ( 0.000 0.000 7.929) 7.929 30.549 ( 0.000 0.000 1.147) 1.147 30.566 ( 0.000 0.000 -0.280) 0.280 32.810 ( 0.000 0.000 25.930) 25.930 33.021 ( 0.000 0.000 16.886) 16.886 35.893 ( 0.000 0.000 1.170) 1.170 36.002 ( 0.000 0.000 3.731) 3.731 36.183 ( 0.000 0.000 -2.937) 2.937 36.309 ( 0.000 0.000 -4.618) 4.618 36.718 ( 0.000 0.000 -10.627) 10.627 36.998 ( 0.000 0.000 -12.555) 12.555 ======================= Grid point 94 (21/40) ======================= q-point: ( 0.17 0.17 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 4.757 4.566 15.316) 16.675 1.076 ( 0.746 6.968 18.370) 19.661 1.636 ( 2.220 0.342 2.183) 3.132 1.799 ( 3.984 0.673 -0.908) 4.141 1.932 ( -3.417 1.017 5.702) 6.724 2.076 ( -3.522 -1.485 6.045) 7.152 2.253 ( 0.259 4.044 15.335) 15.861 2.309 ( 4.624 7.474 -1.921) 8.997 2.375 ( 6.859 0.986 13.713) 15.365 2.562 ( 1.980 6.349 5.092) 8.376 2.798 ( 0.714 2.802 18.603) 18.827 3.070 ( -1.141 -4.841 -5.852) 7.680 3.099 ( -4.501 -3.342 0.504) 5.629 3.303 ( 5.581 -0.497 -1.448) 5.787 3.337 ( -2.494 5.804 -7.222) 9.595 3.445 ( 3.740 3.973 -8.550) 10.143 3.633 ( -0.738 -6.916 2.793) 7.495 3.636 ( -5.818 -3.774 3.445) 7.744 3.803 ( 2.395 0.266 -5.981) 6.449 3.884 ( -5.074 -0.641 -4.683) 6.935 3.968 ( -0.225 -2.792 9.817) 10.209 4.029 ( 0.361 -0.956 -0.434) 1.111 4.177 ( -2.197 -7.267 -2.659) 8.044 4.261 ( -2.649 -3.788 2.657) 5.332 4.388 ( -3.826 0.421 -7.151) 8.121 4.450 ( 2.554 0.330 -7.349) 7.787 4.529 ( 0.414 2.443 -0.766) 2.594 4.630 ( 1.859 1.360 -0.527) 2.363 4.669 ( 1.180 1.479 4.720) 5.085 4.738 ( 2.360 0.776 -1.614) 2.963 4.815 ( -0.688 -7.154 -3.108) 7.831 4.933 ( -8.123 0.607 0.084) 8.146 5.067 ( -1.896 1.185 -1.231) 2.552 5.104 ( 1.327 -0.194 4.663) 4.852 5.209 ( 5.554 -2.499 0.891) 6.155 5.394 ( -2.663 0.420 -1.730) 3.204 5.518 ( 1.426 3.963 -6.606) 7.835 5.674 ( 1.812 2.148 -1.262) 3.081 5.713 ( 3.021 1.979 0.244) 3.620 5.911 ( -1.863 -3.093 2.104) 4.179 5.984 ( -1.414 1.410 -0.942) 2.208 6.206 ( -3.478 -7.568 -0.073) 8.330 12.745 ( -0.556 -0.912 2.525) 2.741 12.783 ( 0.379 0.519 2.005) 2.105 12.810 ( 0.016 0.116 1.365) 1.370 12.942 ( -0.386 -0.668 0.214) 0.800 12.981 ( 0.617 1.028 -0.718) 1.398 13.043 ( 0.040 0.149 -2.920) 2.924 13.114 ( -0.030 0.258 -0.073) 0.270 13.131 ( 0.367 -0.264 -0.778) 0.900 13.142 ( -0.214 0.249 -0.954) 1.009 13.184 ( -0.250 -0.721 -0.897) 1.178 13.206 ( 0.002 0.282 -0.838) 0.884 13.229 ( -0.180 -0.372 0.029) 0.415 17.300 ( -0.945 -1.600 -1.099) 2.159 17.315 ( -1.177 -1.596 -2.003) 2.819 17.357 ( 0.431 -0.254 -0.535) 0.733 17.387 ( -0.353 -0.126 -1.681) 1.722 17.634 ( -0.117 -0.100 -1.852) 1.858 17.655 ( 0.633 1.037 -0.249) 1.240 17.781 ( 0.291 0.193 -0.753) 0.831 17.807 ( 0.364 1.173 -0.419) 1.298 17.823 ( 0.851 1.695 -0.045) 1.897 17.857 ( 0.528 0.562 0.127) 0.782 17.942 ( -0.798 -0.304 0.940) 1.270 17.965 ( 0.642 0.609 1.845) 2.046 17.979 ( -0.267 -0.610 0.713) 0.976 18.009 ( 0.569 -0.744 0.804) 1.234 18.049 ( -1.084 -0.564 1.204) 1.715 18.113 ( 0.716 1.062 0.288) 1.313 18.165 ( 0.247 0.239 -1.120) 1.171 18.182 ( 0.139 0.494 -0.855) 0.998 27.482 ( -0.382 -0.743 1.324) 1.566 27.539 ( -0.676 -1.387 0.370) 1.587 27.579 ( -0.187 0.911 0.033) 0.930 27.626 ( 1.687 1.516 -1.412) 2.672 27.685 ( 1.473 3.040 -1.177) 3.577 27.913 ( -1.803 -3.140 -4.400) 5.698 28.838 ( 1.108 2.223 0.381) 2.513 28.893 ( 0.301 -0.229 1.840) 1.879 29.035 ( -1.729 2.565 -3.111) 4.387 29.073 ( 2.876 -0.466 -1.297) 3.189 29.083 ( 0.864 1.467 -2.695) 3.188 29.720 ( -4.356 -7.733 -11.059) 14.180 29.941 ( -3.987 -4.614 10.612) 12.239 30.128 ( 1.488 0.517 6.793) 6.973 30.433 ( -1.635 -3.486 2.571) 4.629 30.623 ( 3.073 6.412 -1.712) 7.314 32.954 ( 0.396 -0.571 16.992) 17.006 33.062 ( -8.116 -12.919 25.627) 29.824 35.936 ( 1.001 -1.469 0.793) 1.947 35.977 ( -1.744 1.545 1.883) 2.996 36.125 ( -0.849 -3.046 -1.058) 3.335 36.372 ( 2.363 4.316 -3.151) 5.843 36.554 ( 4.366 7.552 -13.313) 15.916 37.050 ( -1.385 -2.397 -11.239) 11.575 ======================= Grid point 95 (22/40) ======================= q-point: ( 0.33 0.17 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( -1.078 7.281 12.470) 14.480 1.247 ( 11.272 9.022 5.966) 15.622 1.564 ( -8.262 -6.316 4.496) 11.330 1.837 ( -6.867 -1.921 3.378) 7.890 1.903 ( 9.452 -0.234 -2.664) 9.823 2.048 ( -1.196 0.820 7.069) 7.217 2.161 ( -0.889 -3.190 4.612) 5.678 2.483 ( 1.012 4.475 0.956) 4.687 2.581 ( 6.026 2.499 5.631) 8.618 2.661 ( 2.146 7.161 15.183) 16.924 2.823 ( 1.447 1.220 20.468) 20.555 2.962 ( -5.200 -4.166 2.500) 7.117 3.021 ( 1.414 -5.355 3.043) 6.320 3.338 ( -0.851 -2.860 -1.363) 3.280 3.366 ( 0.132 4.863 -2.450) 5.447 3.515 ( -0.328 1.257 -6.117) 6.254 3.576 ( 0.913 -4.208 0.766) 4.373 3.604 ( 2.174 5.062 3.201) 6.371 3.759 ( -6.285 0.229 -2.403) 6.733 3.862 ( 2.579 0.343 -5.182) 5.799 3.918 ( -3.163 -0.702 1.870) 3.741 3.974 ( -0.577 -3.313 1.930) 3.877 4.119 ( -2.530 -0.217 -1.576) 2.988 4.238 ( 4.630 -3.575 -8.574) 10.380 4.320 ( -2.267 -1.853 -1.376) 3.235 4.484 ( 0.486 0.684 -3.372) 3.475 4.545 ( 1.708 -0.702 -1.645) 2.474 4.634 ( -0.893 -2.727 1.724) 3.348 4.702 ( -0.942 0.032 1.222) 1.543 4.708 ( -3.694 0.833 2.355) 4.459 4.809 ( 2.274 -0.732 -1.077) 2.620 4.868 ( -0.236 5.468 -6.638) 8.604 5.068 ( 1.263 -0.003 -2.283) 2.609 5.131 ( -0.851 -0.072 -2.147) 2.311 5.220 ( -2.276 0.826 0.975) 2.610 5.370 ( 3.046 -4.311 -0.394) 5.293 5.572 ( 0.220 3.434 -7.268) 8.041 5.697 ( -0.714 0.971 1.480) 1.909 5.820 ( 3.229 -7.488 -3.331) 8.809 5.842 ( 1.243 4.856 7.866) 9.328 5.945 ( -2.587 -0.470 6.310) 6.836 6.107 ( -2.582 -1.224 -6.066) 6.706 12.730 ( -0.027 -0.770 2.746) 2.852 12.790 ( -0.416 0.948 1.892) 2.157 12.815 ( 0.405 -0.138 1.398) 1.462 12.930 ( -0.131 -0.463 0.651) 0.809 13.005 ( 0.576 1.146 -0.414) 1.348 13.039 ( -0.287 -0.294 -2.005) 2.047 13.114 ( -0.454 0.664 -1.035) 1.311 13.134 ( -0.281 -0.111 -1.432) 1.463 13.142 ( 0.898 -0.624 -0.970) 1.462 13.173 ( -0.076 -0.802 -0.958) 1.251 13.208 ( -0.139 0.547 -0.705) 0.903 13.224 ( -0.127 -0.172 -0.271) 0.345 17.276 ( -0.368 -0.564 -1.560) 1.699 17.288 ( -0.531 -0.383 -2.318) 2.409 17.362 ( -0.079 0.038 -0.625) 0.631 17.378 ( 0.095 -0.463 -1.786) 1.847 17.633 ( -0.463 0.829 -2.351) 2.536 17.672 ( 0.832 -0.532 -1.292) 1.627 17.791 ( 0.273 0.407 -0.865) 0.994 17.817 ( -0.004 0.094 -0.746) 0.752 17.853 ( 0.274 1.598 0.247) 1.641 17.875 ( 0.238 1.175 1.197) 1.694 17.924 ( 0.129 -0.937 0.704) 1.179 17.959 ( -0.533 -1.499 0.560) 1.686 17.974 ( 0.133 0.513 2.668) 2.720 18.002 ( -1.140 0.089 1.854) 2.179 18.042 ( 1.234 -1.522 1.468) 2.448 18.134 ( -0.269 1.880 0.213) 1.911 18.172 ( 0.186 -0.288 -0.950) 1.010 18.184 ( 0.230 -0.185 -1.374) 1.405 27.480 ( 0.405 0.023 1.161) 1.230 27.510 ( -0.707 -1.236 0.694) 1.584 27.588 ( 0.124 0.684 0.375) 0.790 27.658 ( -0.486 2.153 -1.658) 2.761 27.751 ( 3.249 1.492 -2.454) 4.337 27.840 ( -2.514 -2.987 -3.845) 5.479 28.870 ( -0.481 0.289 2.924) 2.978 28.901 ( 1.818 1.617 1.255) 2.738 28.999 ( -4.086 0.811 -1.202) 4.335 29.062 ( 1.837 -1.411 -1.830) 2.952 29.246 ( 6.561 5.117 -7.365) 11.112 29.522 ( -7.643 -6.149 -8.522) 12.994 29.869 ( 1.270 -4.595 10.799) 11.805 30.150 ( -1.712 3.605 6.432) 7.570 30.381 ( 2.709 -7.685 4.004) 9.079 30.717 ( -1.199 7.532 -2.795) 8.123 32.865 ( -5.283 -0.422 24.372) 24.941 32.969 ( 2.753 -3.740 18.334) 18.913 35.925 ( -2.119 1.418 0.665) 2.635 35.983 ( 1.789 0.015 3.037) 3.525 36.086 ( 1.526 -5.901 -0.470) 6.114 36.437 ( -2.886 8.450 -5.927) 10.718 36.668 ( 4.007 -0.785 -10.672) 11.427 37.002 ( -1.117 -1.508 -12.419) 12.560 ======================= Grid point 96 (23/40) ======================= q-point: (-0.50 0.17 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( -7.305 3.763 10.484) 13.321 1.295 ( -12.042 -5.868 10.423) 16.973 1.569 ( 12.716 6.104 1.909) 14.234 1.708 ( -4.566 0.424 0.163) 4.588 2.013 ( 1.120 -6.860 1.871) 7.198 2.052 ( 1.425 4.328 6.586) 8.009 2.180 ( 6.583 -2.889 4.302) 8.378 2.443 ( -8.210 3.413 -2.849) 9.337 2.525 ( -8.142 -1.684 12.762) 15.231 2.726 ( -5.396 -1.455 11.545) 12.826 2.825 ( -0.815 -0.401 22.196) 22.215 2.951 ( 5.615 2.526 -0.688) 6.195 3.041 ( 5.949 -4.702 4.572) 8.855 3.289 ( -2.041 2.088 -1.656) 3.357 3.421 ( 0.585 -0.344 -2.626) 2.712 3.488 ( -2.228 1.728 -1.605) 3.244 3.553 ( -0.186 -1.032 -3.496) 3.650 3.627 ( -2.175 -1.114 2.446) 3.458 3.778 ( 2.454 6.581 -1.001) 7.094 3.857 ( 1.932 -4.132 -5.122) 6.859 3.907 ( -0.087 2.706 3.960) 4.797 3.986 ( 3.215 -0.673 -3.558) 4.842 4.098 ( -0.010 1.775 -0.420) 1.824 4.235 ( 0.481 -3.971 -4.140) 5.757 4.342 ( 5.150 -1.079 -3.045) 6.079 4.480 ( -1.833 0.643 -6.566) 6.847 4.557 ( 0.064 -2.689 2.093) 3.408 4.628 ( 4.414 -0.176 -2.085) 4.885 4.653 ( -2.462 3.205 0.505) 4.073 4.709 ( -1.226 1.441 3.472) 3.954 4.822 ( -1.635 -0.563 -0.077) 1.731 4.921 ( 1.566 1.148 -4.976) 5.342 5.073 ( 0.273 -3.698 -4.881) 6.130 5.121 ( 0.483 3.744 -1.999) 4.272 5.176 ( -3.620 1.663 1.464) 4.244 5.393 ( 3.370 -4.281 0.276) 5.455 5.585 ( -2.386 1.276 -6.833) 7.349 5.701 ( 0.130 2.470 1.758) 3.034 5.733 ( -2.427 -2.822 0.596) 3.770 5.898 ( -0.479 -2.236 6.676) 7.057 5.987 ( 5.943 -1.444 5.677) 8.345 6.076 ( -0.303 3.851 -8.562) 9.393 12.730 ( 0.701 -0.372 2.756) 2.867 12.789 ( -0.665 0.832 1.856) 2.140 12.815 ( -0.050 -0.408 1.424) 1.482 12.930 ( 0.464 -0.117 0.653) 0.809 13.005 ( -1.282 0.090 -0.465) 1.367 13.040 ( 0.427 0.072 -1.977) 2.024 13.115 ( -0.303 0.918 -0.471) 1.075 13.128 ( 0.005 -0.370 -2.093) 2.126 13.147 ( 0.304 -0.783 -0.804) 1.163 13.171 ( 0.560 -0.188 -1.031) 1.188 13.211 ( -0.251 0.298 -0.715) 0.814 13.223 ( 0.180 0.045 -0.234) 0.298 17.276 ( 0.724 0.002 -1.890) 2.024 17.289 ( 0.680 0.273 -2.070) 2.196 17.356 ( -0.304 0.118 -0.448) 0.554 17.382 ( 0.514 -0.307 -1.870) 1.964 17.633 ( -0.460 0.808 -2.479) 2.648 17.672 ( 0.044 -0.990 -1.175) 1.537 17.790 ( -0.570 0.009 -0.834) 1.010 17.819 ( -0.003 0.033 -0.881) 0.882 17.858 ( -1.241 0.358 0.215) 1.309 17.868 ( -1.237 0.507 1.188) 1.789 17.938 ( 0.533 -1.036 0.549) 1.288 17.947 ( 1.855 -0.077 1.155) 2.187 17.981 ( -1.005 0.261 1.950) 2.209 17.989 ( 0.408 1.018 2.447) 2.681 18.048 ( 1.045 -1.661 1.179) 2.289 18.133 ( -1.550 1.233 0.487) 2.040 18.171 ( 0.043 -0.316 -1.366) 1.402 18.186 ( 0.192 -0.311 -1.113) 1.172 27.479 ( -0.247 -0.307 1.144) 1.210 27.510 ( 1.403 -0.025 0.740) 1.586 27.591 ( -0.317 0.099 0.314) 0.457 27.654 ( -2.032 1.586 -1.628) 3.049 27.754 ( -2.836 -2.077 -2.440) 4.279 27.839 ( 3.883 0.725 -3.859) 5.522 28.868 ( -0.086 0.574 2.154) 2.230 28.906 ( -2.423 -1.030 2.602) 3.701 28.991 ( 1.532 3.607 -1.672) 4.260 29.078 ( 1.415 -1.858 -2.113) 3.149 29.225 ( -8.730 -2.536 -6.889) 11.406 29.530 ( 8.932 3.128 -8.639) 12.813 29.876 ( 4.096 -3.718 10.206) 11.608 30.142 ( -3.008 3.550 7.077) 8.470 30.380 ( 5.025 -5.938 3.830) 8.671 30.721 ( -5.476 4.564 -2.914) 7.701 32.856 ( 2.315 3.989 24.462) 24.893 32.977 ( 2.489 -3.853 18.303) 18.869 35.914 ( -0.762 1.959 0.984) 2.321 36.007 ( -0.196 -0.476 3.589) 3.626 36.072 ( 4.163 -4.711 -1.427) 6.446 36.437 ( -5.809 6.682 -5.806) 10.588 36.668 ( -1.324 -3.862 -10.709) 11.461 37.002 ( 1.866 0.212 -12.417) 12.559 ======================= Grid point 101 (24/40) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 0.000 -0.000 12.615) 12.615 1.415 ( -2.883 -5.766 2.697) 6.988 1.415 ( 2.883 5.766 2.697) 6.988 1.828 ( -0.000 -0.000 -2.843) 2.843 1.941 ( -1.676 -3.351 1.589) 4.070 1.941 ( 1.676 3.351 1.589) 4.070 2.166 ( -0.000 -0.000 12.275) 12.275 2.542 ( -0.000 -0.000 -1.884) 1.884 2.681 ( -2.786 -5.572 13.649) 15.003 2.681 ( 2.786 5.572 13.649) 15.003 2.869 ( -1.727 -3.455 9.572) 10.322 2.869 ( 1.727 3.455 9.572) 10.322 2.949 ( -0.000 -0.000 5.487) 5.487 3.312 ( -0.000 -0.000 2.983) 2.983 3.426 ( -0.000 -0.000 -5.610) 5.610 3.530 ( -0.573 -1.146 -2.112) 2.470 3.530 ( 0.573 1.146 -2.112) 2.470 3.722 ( -2.356 -4.712 -1.716) 5.540 3.722 ( 2.356 4.712 -1.716) 5.540 3.809 ( -0.000 -0.000 -1.307) 1.307 3.946 ( -0.540 -1.079 3.106) 3.332 3.946 ( 0.540 1.079 3.106) 3.332 4.154 ( -1.760 -3.520 -8.739) 9.584 4.154 ( 1.760 3.520 -8.739) 9.584 4.291 ( -0.000 -0.000 0.353) 0.353 4.504 ( 0.000 -0.000 -2.229) 2.229 4.554 ( -0.991 -1.982 -0.097) 2.218 4.554 ( 0.991 1.982 -0.097) 2.218 4.728 ( -0.000 -0.000 4.906) 4.906 4.752 ( -1.908 -3.815 0.797) 4.339 4.752 ( 1.908 3.815 0.797) 4.339 5.001 ( -2.432 -4.864 -6.419) 8.413 5.001 ( 2.432 4.864 -6.419) 8.413 5.148 ( 0.000 -0.000 -9.507) 9.507 5.273 ( -2.170 -4.340 1.826) 5.184 5.273 ( 2.170 4.340 1.826) 5.184 5.626 ( -0.000 -0.000 -7.007) 7.007 5.716 ( -0.457 -0.915 1.070) 1.480 5.716 ( 0.457 0.915 1.070) 1.480 5.909 ( -0.896 -1.793 8.657) 8.886 5.909 ( 0.896 1.793 8.657) 8.886 6.103 ( -0.000 -0.000 -9.976) 9.976 12.721 ( -0.000 -0.000 2.846) 2.846 12.807 ( -0.282 -0.564 1.600) 1.720 12.807 ( 0.282 0.564 1.600) 1.720 12.925 ( -0.000 -0.000 0.770) 0.770 13.028 ( -0.397 -0.794 -0.863) 1.238 13.028 ( 0.397 0.794 -0.863) 1.238 13.125 ( -0.000 -0.000 -2.426) 2.426 13.132 ( -0.286 -0.571 -0.734) 0.973 13.132 ( 0.286 0.571 -0.734) 0.973 13.163 ( -0.000 -0.000 -1.370) 1.370 13.218 ( -0.155 -0.310 -0.490) 0.601 13.218 ( 0.155 0.310 -0.490) 0.601 17.269 ( -0.000 -0.000 -2.411) 2.411 17.285 ( -0.000 -0.000 -1.689) 1.689 17.367 ( -0.268 -0.535 -1.274) 1.408 17.367 ( 0.268 0.535 -1.274) 1.408 17.654 ( -0.487 -0.973 -2.022) 2.296 17.654 ( 0.487 0.973 -2.022) 2.296 17.807 ( -0.394 -0.789 -0.781) 1.178 17.807 ( 0.394 0.789 -0.781) 1.178 17.875 ( -0.000 -0.000 -0.088) 0.088 17.901 ( -0.000 -0.000 1.938) 1.938 17.919 ( -0.291 -0.582 0.874) 1.090 17.919 ( 0.291 0.582 0.874) 1.090 17.993 ( -0.270 -0.540 2.158) 2.241 17.993 ( 0.270 0.540 2.158) 2.241 18.025 ( 0.000 -0.000 1.693) 1.693 18.163 ( -0.396 -0.791 -0.583) 1.060 18.163 ( 0.396 0.791 -0.583) 1.060 18.178 ( -0.000 -0.000 -1.071) 1.071 27.488 ( -0.364 -0.727 0.955) 1.254 27.488 ( 0.364 0.727 0.955) 1.254 27.596 ( -0.000 -0.000 0.541) 0.541 27.692 ( 0.000 -0.000 -2.039) 2.039 27.783 ( -0.895 -1.789 -3.124) 3.709 27.783 ( 0.895 1.789 -3.124) 3.709 28.864 ( 0.000 -0.000 4.036) 4.036 28.969 ( -1.422 -2.845 1.028) 3.342 28.969 ( 1.422 2.845 1.028) 3.342 29.045 ( -0.000 -0.000 -4.302) 4.302 29.379 ( -3.436 -6.872 -9.716) 12.387 29.379 ( 3.436 6.872 -9.716) 12.387 29.815 ( -0.000 -0.000 13.954) 13.954 30.245 ( -2.506 -5.012 5.828) 8.085 30.245 ( 2.506 5.012 5.828) 8.085 30.801 ( -0.000 -0.000 -4.103) 4.103 32.895 ( -1.428 -2.857 21.086) 21.326 32.895 ( 1.428 2.857 21.086) 21.326 35.973 ( -1.529 -3.058 -0.098) 3.420 35.973 ( 1.529 3.058 -0.098) 3.420 35.999 ( -0.000 -0.000 4.288) 4.288 36.594 ( -2.714 -5.429 -8.242) 10.235 36.594 ( 2.714 5.429 -8.242) 10.235 36.985 ( -0.000 -0.000 -13.056) 13.056 ======================= Grid point 129 (25/40) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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| 1.444 ( 0.000 -0.000 19.015) 19.015 1.444 ( 0.000 -0.000 19.015) 19.015 1.619 ( 0.000 0.000 3.919) 3.919 1.619 ( 0.000 0.000 3.919) 3.919 2.133 ( 0.000 0.000 5.787) 5.787 2.133 ( 0.000 0.000 5.787) 5.787 2.221 ( 0.000 -0.000 4.127) 4.127 2.520 ( 0.000 -0.000 -2.420) 2.420 2.520 ( 0.000 0.000 -2.420) 2.420 2.549 ( 0.000 0.000 30.392) 30.392 3.015 ( -0.000 0.000 17.431) 17.431 3.025 ( 0.000 -0.000 -8.139) 8.139 3.072 ( -0.000 0.000 -4.410) 4.410 3.072 ( 0.000 -0.000 -4.410) 4.410 3.264 ( -0.000 -0.000 4.391) 4.391 3.264 ( 0.000 -0.000 4.391) 4.391 3.806 ( 0.000 0.000 -3.211) 3.211 3.806 ( 0.000 -0.000 -3.211) 3.211 3.818 ( -0.000 -0.000 -8.738) 8.738 3.818 ( 0.000 0.000 -8.738) 8.738 3.869 ( 0.000 -0.000 -2.119) 2.119 4.171 ( 0.000 0.000 -7.599) 7.599 4.171 ( 0.000 -0.000 -7.599) 7.599 4.241 ( -0.000 -0.000 10.012) 10.012 4.316 ( 0.000 0.000 -5.081) 5.081 4.316 ( 0.000 0.000 -5.081) 5.081 4.448 ( -0.000 0.000 -12.402) 12.402 4.537 ( 0.000 0.000 0.625) 0.625 4.768 ( -0.000 -0.000 5.949) 5.949 4.768 ( 0.000 -0.000 5.949) 5.949 4.806 ( 0.000 0.000 1.206) 1.206 4.955 ( -0.000 0.000 -3.982) 3.982 5.217 ( -0.000 -0.000 -7.710) 7.710 5.217 ( 0.000 0.000 -7.710) 7.710 5.350 ( -0.000 -0.000 7.597) 7.597 5.422 ( 0.000 -0.000 11.983) 11.983 5.422 ( 0.000 0.000 11.983) 11.983 5.545 ( 0.000 0.000 -4.670) 4.670 5.603 ( -0.000 0.000 3.025) 3.025 5.937 ( 0.000 0.000 -3.931) 3.931 5.937 ( 0.000 -0.000 -3.931) 3.931 6.251 ( 0.000 0.000 -11.342) 11.342 12.816 ( 0.000 -0.000 2.542) 2.542 12.816 ( 0.000 0.000 2.542) 2.542 12.831 ( -0.000 0.000 0.995) 0.995 12.938 ( -0.000 -0.000 -1.289) 1.289 12.938 ( -0.000 0.000 -1.289) 1.289 12.960 ( 0.000 -0.000 -3.549) 3.549 13.132 ( 0.000 0.000 0.010) 0.010 13.132 ( -0.000 0.000 0.010) 0.010 13.148 ( 0.000 -0.000 1.903) 1.903 13.173 ( -0.000 0.000 -1.305) 1.305 13.173 ( 0.000 -0.000 -1.305) 1.305 13.238 ( 0.000 0.000 -0.625) 0.625 17.354 ( 0.000 -0.000 -0.261) 0.261 17.354 ( 0.000 0.000 -0.261) 0.261 17.366 ( 0.000 0.000 -0.907) 0.907 17.366 ( 0.000 0.000 -0.907) 0.907 17.638 ( 0.000 -0.000 1.775) 1.775 17.699 ( -0.000 0.000 1.492) 1.492 17.769 ( 0.000 0.000 -0.496) 0.496 17.769 ( 0.000 0.000 -0.496) 0.496 17.769 ( -0.000 0.000 -0.392) 0.392 17.769 ( 0.000 -0.000 -0.392) 0.392 17.882 ( -0.000 0.000 -0.034) 0.034 17.961 ( 0.000 -0.000 0.357) 0.357 18.000 ( -0.000 0.000 0.064) 0.064 18.039 ( 0.000 0.000 -2.116) 2.116 18.103 ( 0.000 0.000 1.028) 1.028 18.103 ( 0.000 0.000 1.028) 1.028 18.146 ( 0.000 0.000 -0.504) 0.504 18.146 ( 0.000 0.000 -0.504) 0.504 27.555 ( 0.000 -0.000 0.180) 0.180 27.555 ( -0.000 0.000 0.180) 0.180 27.575 ( 0.000 0.000 -0.253) 0.253 27.575 ( 0.000 0.000 -0.253) 0.253 27.605 ( -0.000 -0.000 3.169) 3.169 27.889 ( 0.000 0.000 -5.570) 5.570 28.808 ( 0.000 0.000 1.000) 1.000 28.808 ( 0.000 0.000 1.000) 1.000 28.962 ( 0.000 0.000 -3.618) 3.618 28.962 ( 0.000 0.000 -3.618) 3.618 29.182 ( 0.000 -0.000 2.773) 2.773 29.648 ( 0.000 -0.000 -12.501) 12.501 30.260 ( -0.000 0.000 6.462) 6.462 30.260 ( 0.000 0.000 6.462) 6.462 30.468 ( 0.000 -0.000 -0.485) 0.485 30.468 ( 0.000 -0.000 -0.485) 0.485 33.266 ( 0.000 0.000 15.569) 15.569 33.748 ( 0.000 0.000 -0.794) 0.794 35.982 ( 0.000 -0.000 1.049) 1.049 35.982 ( 0.000 0.000 1.049) 1.049 36.104 ( 0.000 0.000 -2.751) 2.751 36.104 ( 0.000 0.000 -2.751) 2.751 36.342 ( 0.000 -0.000 3.827) 3.827 36.880 ( 0.000 0.000 -12.373) 12.373 ======================= Grid point 130 (26/40) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( -6.075 -0.960 18.767) 19.749 1.403 ( 0.082 -3.376 17.588) 17.910 1.686 ( 3.397 3.953 3.474) 6.264 1.719 ( 4.618 2.080 3.493) 6.152 2.073 ( -1.464 -2.424 5.618) 6.291 2.167 ( 2.067 1.419 4.405) 5.069 2.220 ( -0.471 1.016 3.928) 4.084 2.471 ( -1.125 -4.578 2.435) 5.306 2.515 ( -2.776 2.404 -0.864) 3.772 2.693 ( 8.510 4.320 15.374) 18.096 3.003 ( 1.316 -0.129 4.500) 4.690 3.033 ( 0.293 1.585 9.172) 9.313 3.107 ( 4.018 1.900 0.475) 4.470 3.160 ( 4.939 2.745 -7.317) 9.245 3.271 ( 0.617 0.082 5.974) 6.006 3.293 ( 2.284 1.629 3.365) 4.381 3.714 ( -3.092 -1.815 -3.609) 5.087 3.728 ( -4.124 -2.903 -3.171) 5.958 3.772 ( -5.180 0.593 -5.898) 7.873 3.816 ( 0.074 -4.479 -5.830) 7.353 3.949 ( 1.470 2.959 -3.218) 4.613 4.134 ( -2.406 -0.782 -5.751) 6.283 4.182 ( 1.290 -1.144 -8.422) 8.597 4.235 ( -1.644 -0.381 6.835) 7.040 4.269 ( -1.818 -1.359 -3.792) 4.420 4.371 ( 2.337 1.593 -3.892) 4.812 4.512 ( 2.347 2.399 -7.222) 7.964 4.514 ( 0.066 -0.847 -0.443) 0.958 4.690 ( -1.590 -0.689 1.891) 2.564 4.776 ( 0.475 0.358 6.554) 6.581 4.890 ( 2.245 0.052 1.037) 2.474 4.904 ( -5.046 -1.712 -3.461) 6.354 5.139 ( -4.300 -4.997 -2.482) 7.044 5.217 ( -3.224 2.929 0.080) 4.357 5.273 ( -1.355 -6.431 -2.486) 7.027 5.353 ( -4.132 4.787 3.689) 7.321 5.421 ( 1.773 -3.504 5.885) 7.075 5.636 ( 2.536 2.685 3.572) 5.138 5.652 ( 4.772 2.126 1.297) 5.382 5.916 ( -1.522 -1.381 -4.588) 5.027 5.948 ( 0.586 0.704 -2.090) 2.282 6.228 ( -2.183 -1.247 -8.186) 8.563 12.811 ( -0.359 -0.268 2.711) 2.748 12.818 ( 0.036 0.115 2.361) 2.364 12.832 ( 0.121 0.038 1.103) 1.110 12.940 ( 0.129 0.069 -1.003) 1.014 12.947 ( 0.707 0.413 -1.194) 1.447 12.971 ( 0.783 0.453 -3.222) 3.346 13.124 ( -0.470 -0.819 0.056) 0.946 13.126 ( -0.883 0.143 0.066) 0.897 13.140 ( 0.090 -0.086 0.752) 0.762 13.170 ( -0.289 -0.070 -1.272) 1.306 13.183 ( 0.417 0.174 -0.844) 0.957 13.232 ( -0.510 -0.293 -0.680) 0.900 17.327 ( -2.421 -0.820 -0.296) 2.573 17.327 ( -2.136 -1.801 -0.571) 2.852 17.354 ( -0.001 -0.087 -0.306) 0.318 17.365 ( -0.175 -0.025 -0.889) 0.906 17.644 ( -1.477 -0.743 1.383) 2.156 17.655 ( 0.170 -0.010 1.305) 1.316 17.765 ( -0.287 -0.021 -1.011) 1.051 17.774 ( 0.508 0.114 -0.989) 1.118 17.791 ( 1.629 0.899 -0.228) 1.875 17.820 ( 2.071 1.263 -1.213) 2.712 17.939 ( 3.889 2.198 0.809) 4.540 17.960 ( -0.272 -0.104 0.134) 0.320 17.994 ( -0.468 -0.273 -0.007) 0.542 18.022 ( -0.805 -0.445 -0.573) 1.083 18.094 ( -0.546 -0.050 1.057) 1.190 18.106 ( -0.032 -0.392 0.666) 0.773 18.151 ( 0.079 0.567 -0.695) 0.901 18.154 ( 0.680 -0.037 -0.742) 1.007 27.532 ( -1.176 -0.679 1.513) 2.033 27.562 ( -0.145 0.545 0.223) 0.606 27.568 ( 0.234 -0.783 0.042) 0.818 27.587 ( 0.703 0.726 -0.391) 1.084 27.638 ( 2.003 1.126 1.230) 2.606 27.866 ( -1.833 -1.059 -5.080) 5.504 28.819 ( 0.865 0.504 0.876) 1.330 28.858 ( 3.753 2.166 0.331) 4.346 28.956 ( -0.494 -0.545 -3.304) 3.384 28.978 ( 1.245 0.997 -3.356) 3.716 29.154 ( -2.043 -1.193 2.872) 3.721 29.598 ( -4.136 -2.399 -11.906) 12.830 30.208 ( -3.337 -1.967 8.029) 8.915 30.254 ( -0.463 -0.256 6.746) 6.766 30.484 ( 0.806 1.468 -1.055) 1.979 30.496 ( 2.056 0.213 -1.485) 2.545 33.269 ( 0.217 0.134 15.285) 15.288 33.606 ( -9.820 -5.676 6.236) 12.944 35.967 ( -1.322 -0.344 1.345) 1.917 36.003 ( 2.038 0.451 1.730) 2.711 36.107 ( 0.000 0.528 -3.019) 3.065 36.205 ( 6.497 3.490 -6.123) 9.586 36.337 ( -0.013 0.032 2.638) 2.638 36.857 ( -1.834 -1.059 -12.424) 12.603 ======================= Grid point 131 (27/40) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( -4.147 0.063 14.082) 14.680 1.423 ( 6.081 -2.785 14.860) 16.296 1.728 ( -5.660 0.904 2.834) 6.394 1.795 ( 2.635 6.006 -0.247) 6.563 2.041 ( 1.055 -6.564 5.622) 8.707 2.203 ( -0.608 -0.153 5.326) 5.362 2.223 ( 1.875 2.065 3.410) 4.405 2.454 ( -5.079 3.726 1.578) 6.494 2.479 ( 3.792 -3.082 -0.206) 4.891 2.836 ( 4.339 2.321 -1.466) 5.135 3.031 ( 1.688 0.265 4.503) 4.816 3.128 ( 3.956 3.224 12.901) 13.874 3.214 ( 4.451 2.086 9.185) 10.418 3.278 ( 2.454 1.463 5.878) 6.536 3.284 ( 3.183 1.815 -1.269) 3.878 3.384 ( 4.706 2.708 0.040) 5.430 3.627 ( -4.191 -0.523 -0.224) 4.229 3.661 ( -1.947 -1.059 -3.490) 4.134 3.697 ( -1.864 -1.656 -1.261) 2.794 3.761 ( 0.269 -3.931 -5.767) 6.985 3.949 ( -5.285 4.399 -3.550) 7.738 4.024 ( -5.982 -4.582 -1.207) 7.631 4.183 ( 4.000 -5.487 -6.400) 9.331 4.208 ( -1.128 -1.344 6.713) 6.938 4.272 ( 0.019 0.991 -4.644) 4.749 4.321 ( -4.982 1.230 -3.972) 6.490 4.555 ( 3.326 0.202 -0.792) 3.425 4.597 ( 2.173 3.376 -3.766) 5.505 4.703 ( 0.580 2.647 -2.515) 3.697 4.755 ( -6.168 -1.990 -0.713) 6.520 4.785 ( -0.120 -0.224 7.080) 7.084 4.834 ( -2.517 -6.479 -1.155) 7.046 5.057 ( -2.222 -1.875 -3.995) 4.941 5.145 ( -0.177 -2.375 1.028) 2.594 5.296 ( -4.396 7.399 1.973) 8.830 5.337 ( 1.769 0.774 -2.747) 3.358 5.412 ( 2.513 -5.224 -2.320) 6.244 5.719 ( 2.960 0.598 3.148) 4.362 5.747 ( 2.758 5.326 1.651) 6.221 5.865 ( -0.944 -3.029 -5.959) 6.751 5.969 ( 0.853 0.822 0.381) 1.244 6.141 ( -5.015 -2.655 -2.710) 6.289 12.802 ( -0.255 -0.261 3.116) 3.137 12.818 ( -0.121 0.139 2.153) 2.161 12.837 ( 0.319 0.095 1.024) 1.077 12.942 ( 0.044 0.001 -0.280) 0.283 12.970 ( 1.107 0.706 -1.294) 1.844 12.991 ( 0.776 0.410 -2.273) 2.437 13.104 ( -0.498 -1.028 -0.040) 1.143 13.111 ( -0.986 0.232 -0.617) 1.186 13.146 ( 0.402 -0.121 0.151) 0.446 13.163 ( -0.542 0.287 -1.222) 1.367 13.186 ( 0.045 -0.331 -0.914) 0.973 13.219 ( -0.459 -0.223 -0.708) 0.873 17.269 ( -1.906 -0.970 -0.702) 2.251 17.281 ( -1.513 -1.040 -0.518) 1.907 17.354 ( 0.068 -0.021 -0.346) 0.354 17.360 ( -0.231 -0.036 -0.742) 0.778 17.609 ( -0.979 -0.473 0.695) 1.290 17.672 ( 0.589 0.236 0.687) 0.935 17.761 ( -0.067 -0.009 -1.973) 1.974 17.786 ( 0.396 0.283 -1.631) 1.702 17.833 ( 1.753 0.622 0.211) 1.872 17.860 ( 1.188 0.949 -0.237) 1.539 17.947 ( -0.363 -0.635 -0.278) 0.782 17.971 ( -1.086 -0.370 -0.244) 1.173 18.015 ( 0.292 0.957 1.411) 1.729 18.023 ( 1.699 0.503 1.760) 2.497 18.088 ( -0.899 0.829 0.237) 1.245 18.103 ( 1.423 -0.885 0.526) 1.757 18.154 ( -0.299 0.510 -0.962) 1.129 18.163 ( 0.241 -0.274 -1.030) 1.092 27.513 ( -0.369 -0.148 1.818) 1.861 27.544 ( -0.917 -0.552 0.561) 1.208 27.584 ( 0.931 0.137 0.453) 1.044 27.608 ( 0.630 0.797 -0.501) 1.133 27.689 ( 2.264 1.226 -0.735) 2.678 27.811 ( -2.585 -1.489 -4.010) 4.998 28.848 ( 1.386 1.004 0.408) 1.759 28.931 ( -0.575 -2.152 -2.268) 3.179 28.946 ( 1.923 2.306 0.434) 3.034 29.042 ( 3.520 2.745 -2.908) 5.328 29.109 ( -0.629 -0.494 0.891) 1.198 29.461 ( -6.694 -4.051 -9.875) 12.599 30.136 ( -2.204 -1.407 9.710) 10.056 30.243 ( -0.382 -0.153 7.192) 7.204 30.517 ( -1.612 5.496 -2.193) 6.133 30.527 ( 3.679 -4.227 -2.318) 6.065 33.270 ( -0.555 -0.130 15.507) 15.518 33.389 ( -6.497 -3.922 13.725) 15.683 35.938 ( -1.234 -0.247 1.851) 2.238 36.054 ( 3.251 -0.780 2.975) 4.476 36.117 ( -0.564 2.554 -2.877) 3.888 36.263 ( -0.886 -1.350 -1.103) 1.956 36.423 ( 6.056 3.649 -8.041) 10.707 36.796 ( -3.021 -1.748 -12.633) 13.106 ======================= Grid point 132 (28/40) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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| 1.220 ( 0.000 0.000 9.801) 9.801 1.531 ( 0.000 0.000 8.997) 8.997 1.601 ( -0.000 0.000 8.193) 8.193 1.874 ( 0.000 0.000 -7.973) 7.973 1.994 ( 0.000 -0.000 11.425) 11.425 2.169 ( 0.000 -0.000 6.833) 6.833 2.319 ( 0.000 0.000 3.369) 3.369 2.378 ( 0.000 0.000 -0.513) 0.513 2.513 ( 0.000 0.000 -1.449) 1.449 2.901 ( 0.000 0.000 -2.980) 2.980 3.060 ( 0.000 0.000 1.251) 1.251 3.160 ( 0.000 -0.000 7.478) 7.478 3.247 ( 0.000 0.000 14.879) 14.879 3.337 ( 0.000 0.000 18.412) 18.412 3.357 ( 0.000 0.000 -6.239) 6.239 3.428 ( 0.000 0.000 1.410) 1.410 3.611 ( 0.000 -0.000 0.100) 0.100 3.634 ( 0.000 0.000 -3.842) 3.842 3.677 ( 0.000 0.000 -0.491) 0.491 3.738 ( 0.000 0.000 -9.271) 9.271 3.890 ( 0.000 0.000 -4.597) 4.597 3.942 ( 0.000 0.000 8.083) 8.083 4.163 ( -0.000 0.000 0.056) 0.056 4.219 ( 0.000 -0.000 -0.041) 0.041 4.239 ( 0.000 0.000 -5.519) 5.519 4.313 ( 0.000 0.000 -7.572) 7.572 4.584 ( 0.000 0.000 -0.085) 0.085 4.632 ( 0.000 0.000 -1.649) 1.649 4.682 ( 0.000 -0.000 1.694) 1.694 4.738 ( 0.000 0.000 -3.646) 3.646 4.763 ( 0.000 0.000 -2.594) 2.594 4.791 ( 0.000 0.000 6.399) 6.399 5.007 ( 0.000 0.000 -7.112) 7.112 5.147 ( 0.000 0.000 0.177) 0.177 5.281 ( 0.000 0.000 8.274) 8.274 5.370 ( 0.000 -0.000 -9.064) 9.064 5.410 ( 0.000 0.000 -2.152) 2.152 5.745 ( 0.000 0.000 3.603) 3.603 5.813 ( 0.000 0.000 -4.982) 4.982 5.851 ( 0.000 0.000 -2.613) 2.613 5.992 ( 0.000 0.000 0.752) 0.752 6.045 ( -0.000 -0.000 1.159) 1.159 12.798 ( 0.000 0.000 3.349) 3.349 12.817 ( 0.000 0.000 2.121) 2.121 12.841 ( 0.000 0.000 0.856) 0.856 12.942 ( 0.000 0.000 0.115) 0.115 12.990 ( 0.000 -0.000 -2.353) 2.353 12.999 ( 0.000 0.000 -0.640) 0.640 13.092 ( 0.000 -0.000 -0.213) 0.213 13.101 ( 0.000 0.000 -1.136) 1.136 13.148 ( 0.000 0.000 -0.091) 0.091 13.160 ( 0.000 0.000 -1.191) 1.191 13.182 ( 0.000 -0.000 -0.962) 0.962 13.214 ( 0.000 0.000 -0.676) 0.676 17.246 ( 0.000 0.000 -0.928) 0.928 17.261 ( 0.000 0.000 -0.644) 0.644 17.356 ( -0.035 -0.008 -0.857) 0.857 17.356 ( 0.035 0.008 -0.171) 0.175 17.599 ( 0.000 0.000 0.394) 0.394 17.678 ( 0.000 0.000 0.368) 0.368 17.761 ( 0.000 0.000 -2.353) 2.353 17.791 ( 0.000 0.000 -1.739) 1.739 17.854 ( 0.000 0.000 0.218) 0.218 17.876 ( 0.000 0.000 0.341) 0.341 17.947 ( -0.000 0.000 -0.371) 0.371 17.949 ( 0.000 -0.000 -0.164) 0.164 18.028 ( 0.000 0.000 2.302) 2.302 18.031 ( -0.000 -0.000 2.310) 2.310 18.086 ( 0.000 -0.000 0.477) 0.477 18.120 ( -0.000 0.000 -0.290) 0.290 18.154 ( 0.000 -0.000 -1.245) 1.245 18.159 ( 0.000 0.000 -1.146) 1.146 27.511 ( 0.000 0.000 1.544) 1.544 27.530 ( 0.000 0.000 1.074) 1.074 27.594 ( 0.000 0.000 0.569) 0.569 27.619 ( 0.000 -0.000 -0.485) 0.485 27.739 ( 0.000 0.000 -2.261) 2.261 27.755 ( 0.000 0.000 -2.865) 2.865 28.880 ( 0.000 0.000 0.147) 0.147 28.898 ( -0.000 -0.000 -1.612) 1.612 28.974 ( 0.000 0.000 1.976) 1.976 29.065 ( 0.000 0.000 -0.183) 0.183 29.167 ( 0.000 0.000 -5.206) 5.206 29.338 ( 0.000 0.000 -7.796) 7.796 30.109 ( 0.000 0.000 10.138) 10.138 30.239 ( 0.000 0.000 7.396) 7.396 30.530 ( 0.000 -0.000 -2.879) 2.879 30.540 ( 0.000 0.000 -2.354) 2.354 33.249 ( 0.000 0.000 18.089) 18.089 33.323 ( 0.000 0.000 13.280) 13.280 35.925 ( 0.000 0.000 2.084) 2.084 36.080 ( 0.000 0.000 1.827) 1.827 36.136 ( 0.000 0.000 0.570) 0.570 36.235 ( 0.000 -0.000 -2.601) 2.601 36.515 ( 0.000 0.000 -9.673) 9.673 36.745 ( 0.000 0.000 -13.004) 13.004 ======================= Grid point 137 (29/40) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( 1.733 -3.577 17.017) 17.475 1.405 ( -5.175 3.859 14.065) 15.475 1.685 ( 4.308 -0.334 2.462) 4.973 1.798 ( 1.146 -2.186 1.151) 2.723 2.054 ( -4.140 2.137 6.549) 8.037 2.182 ( 0.197 1.501 3.991) 4.268 2.293 ( 8.197 4.155 1.777) 9.360 2.356 ( -7.086 -5.918 2.619) 9.596 2.558 ( 2.738 2.757 2.321) 4.526 2.786 ( 1.181 3.088 -0.133) 3.309 3.044 ( 0.288 5.004 10.328) 11.480 3.084 ( 3.748 -0.137 8.125) 8.949 3.163 ( 2.471 6.320 5.454) 8.706 3.267 ( 3.045 4.454 -0.205) 5.400 3.282 ( 0.002 2.313 3.586) 4.267 3.343 ( 2.522 3.006 1.353) 4.150 3.655 ( -1.484 -7.243 -1.171) 7.486 3.669 ( -2.522 -2.309 -2.072) 3.998 3.694 ( -0.727 -0.767 -5.429) 5.531 3.777 ( -4.073 -0.950 -4.048) 5.820 3.985 ( 5.229 -2.491 -4.306) 7.217 4.073 ( -2.642 -5.400 -0.616) 6.043 4.155 ( -5.750 2.896 -7.546) 9.919 4.211 ( -1.648 -2.283 4.972) 5.714 4.278 ( 1.320 0.895 -5.221) 5.459 4.350 ( -0.266 -3.856 0.024) 3.865 4.521 ( 0.801 2.287 -2.511) 3.490 4.583 ( 2.617 2.953 -4.456) 5.952 4.694 ( 2.034 0.953 -1.294) 2.592 4.771 ( -2.754 -6.218 -1.090) 6.887 4.797 ( -0.058 0.513 6.750) 6.770 4.906 ( -3.654 -1.447 -1.393) 4.170 5.057 ( -3.575 -3.101 -1.719) 5.035 5.154 ( -2.452 -2.395 0.679) 3.494 5.262 ( 3.314 -4.957 2.709) 6.549 5.320 ( 1.432 1.664 -6.525) 6.885 5.451 ( -2.448 2.697 1.805) 4.065 5.677 ( 2.184 2.614 3.048) 4.571 5.733 ( 2.942 2.954 2.259) 4.742 5.890 ( -2.137 -0.423 -5.672) 6.076 5.955 ( 0.780 0.092 -0.290) 0.837 6.173 ( -2.264 -4.157 -4.072) 6.244 12.800 ( -0.388 -0.551 3.064) 3.138 12.823 ( 0.337 0.209 2.029) 2.067 12.834 ( 0.012 0.266 1.170) 1.200 12.942 ( -0.001 0.033 -0.486) 0.487 12.964 ( 0.708 1.161 -1.065) 1.727 12.986 ( 0.512 0.910 -2.697) 2.892 13.104 ( -0.740 -0.855 -0.483) 1.230 13.127 ( 0.401 -0.581 -0.048) 0.708 13.136 ( -0.583 0.129 0.336) 0.686 13.163 ( -0.052 -0.713 -1.119) 1.328 13.188 ( -0.041 0.316 -0.927) 0.980 13.222 ( -0.281 -0.529 -0.733) 0.947 17.279 ( -1.270 -2.353 -0.530) 2.726 17.297 ( -1.126 -1.731 -0.618) 2.156 17.350 ( -0.089 -0.110 -0.213) 0.255 17.362 ( -0.082 -0.254 -0.855) 0.896 17.624 ( -0.382 -0.899 0.807) 1.267 17.661 ( 0.042 0.323 0.907) 0.964 17.760 ( 0.014 -0.045 -1.569) 1.569 17.785 ( 0.267 0.424 -1.850) 1.917 17.826 ( 0.958 2.233 0.241) 2.442 17.852 ( 1.149 1.603 -0.480) 2.030 17.946 ( -0.707 -0.757 -0.075) 1.038 17.980 ( -0.264 -0.612 -0.369) 0.762 18.002 ( 1.251 1.415 1.499) 2.411 18.023 ( 0.604 1.255 0.507) 1.482 18.075 ( -0.225 -1.007 1.457) 1.785 18.113 ( -0.342 0.723 -0.081) 0.804 18.150 ( 0.455 -0.216 -0.608) 0.790 18.164 ( -0.040 0.376 -1.088) 1.152 27.514 ( -0.386 -0.747 1.824) 2.008 27.548 ( -0.565 -1.023 0.442) 1.250 27.582 ( 0.237 1.134 0.306) 1.198 27.608 ( 1.152 1.240 -0.599) 1.795 27.671 ( 0.955 1.813 -0.053) 2.050 27.827 ( -1.443 -2.501 -4.329) 5.203 28.846 ( 1.261 1.926 0.595) 2.378 28.905 ( 0.419 1.275 -0.162) 1.351 28.982 ( -0.866 3.880 -2.541) 4.718 28.995 ( 3.902 0.628 -3.520) 5.293 29.110 ( -1.705 -2.661 2.541) 4.055 29.503 ( -3.827 -6.430 -10.766) 13.111 30.148 ( -1.846 -2.997 10.326) 10.909 30.255 ( 0.250 0.374 6.135) 6.152 30.455 ( -0.710 -2.169 -0.198) 2.291 30.572 ( 2.093 4.414 -3.665) 6.108 33.273 ( 0.177 0.113 14.940) 14.941 33.434 ( -5.217 -8.869 12.818) 16.437 35.956 ( 0.336 -0.980 1.424) 1.761 36.017 ( -1.165 1.619 1.857) 2.725 36.109 ( 1.201 -0.667 -0.607) 1.502 36.330 ( -1.330 6.877 -6.242) 9.382 36.338 ( 5.233 0.555 -2.985) 6.050 36.815 ( -1.676 -2.899 -12.560) 12.999 ======================= Grid point 138 (30/40) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( -4.416 3.837 9.620) 11.259 1.409 ( 6.271 1.957 8.628) 10.844 1.696 ( -4.663 -7.938 4.816) 10.390 1.789 ( 3.587 0.189 -2.022) 4.122 2.018 ( 0.211 1.041 9.410) 9.469 2.167 ( -3.139 -6.432 5.501) 9.027 2.257 ( 1.133 4.105 3.539) 5.537 2.487 ( 5.869 5.684 0.287) 8.175 2.561 ( -7.550 5.338 -0.540) 9.262 2.839 ( 4.346 -2.922 -1.203) 5.374 3.093 ( 0.365 4.282 0.300) 4.308 3.121 ( 0.636 -1.334 7.714) 7.854 3.241 ( 1.064 0.571 16.434) 16.478 3.321 ( 1.608 0.019 14.469) 14.558 3.371 ( 1.994 4.473 -4.469) 6.630 3.416 ( 1.607 2.184 1.729) 3.216 3.571 ( 0.424 -6.005 -1.986) 6.340 3.628 ( -0.111 0.197 -2.584) 2.594 3.648 ( -0.892 -1.815 -7.361) 7.634 3.762 ( 0.103 1.760 -2.981) 3.464 3.921 ( -6.343 -3.655 0.436) 7.334 4.049 ( 4.776 -3.886 -6.927) 9.268 4.076 ( -5.641 3.810 1.691) 7.014 4.165 ( 0.146 -1.624 5.853) 6.076 4.268 ( -0.099 -1.056 -3.365) 3.528 4.380 ( 0.092 3.075 -6.294) 7.006 4.537 ( 0.864 -0.974 -0.469) 1.384 4.636 ( -0.106 -5.243 -4.783) 7.098 4.678 ( 1.077 1.542 0.554) 1.961 4.755 ( -2.631 1.181 -2.745) 3.981 4.795 ( -1.253 3.011 -0.089) 3.263 4.817 ( -0.229 1.971 5.662) 6.000 4.989 ( -1.127 -4.449 -5.677) 7.300 5.100 ( 0.711 -2.462 -0.039) 2.563 5.279 ( 0.338 -3.222 2.504) 4.095 5.350 ( 2.166 -1.398 -2.104) 3.327 5.443 ( -1.913 4.956 -3.921) 6.603 5.738 ( 1.741 1.285 2.990) 3.691 5.789 ( 0.962 -2.125 0.510) 2.388 5.871 ( -0.109 3.487 -6.151) 7.071 5.972 ( 1.035 0.383 0.803) 1.365 6.076 ( -3.293 -3.412 -0.124) 4.744 12.791 ( 0.030 -0.513 3.439) 3.477 12.828 ( -0.296 0.542 1.835) 1.936 12.839 ( 0.248 0.018 1.021) 1.050 12.941 ( 0.025 -0.103 0.144) 0.179 12.991 ( 0.656 1.191 -1.342) 1.910 13.000 ( 0.100 0.407 -1.616) 1.669 13.086 ( -0.242 -0.675 -1.343) 1.522 13.116 ( -0.905 0.362 -0.206) 0.996 13.137 ( 0.699 -0.502 -0.175) 0.879 13.153 ( -0.060 -1.176 -0.749) 1.395 13.190 ( -0.160 0.705 -1.064) 1.286 13.214 ( -0.146 -0.325 -0.768) 0.847 17.244 ( -0.476 -1.037 -0.862) 1.430 17.267 ( -0.675 -0.409 -0.810) 1.131 17.351 ( 0.273 -0.161 -0.455) 0.554 17.357 ( -0.156 -0.334 -0.560) 0.670 17.613 ( -0.751 0.745 0.398) 1.131 17.663 ( 0.655 -1.047 0.384) 1.294 17.764 ( -0.020 0.483 -2.112) 2.167 17.790 ( 0.173 -0.182 -2.076) 2.091 17.858 ( 0.254 1.579 0.448) 1.661 17.888 ( 0.487 1.664 0.149) 1.740 17.929 ( 0.134 -0.740 0.094) 0.758 17.960 ( -0.713 -1.099 -0.368) 1.361 18.023 ( 0.670 0.517 2.247) 2.401 18.039 ( -0.584 0.292 1.836) 1.948 18.069 ( 0.607 -1.153 1.308) 1.846 18.126 ( 0.508 1.589 -0.999) 1.944 18.153 ( -0.005 -0.395 -1.049) 1.121 18.160 ( -0.285 -0.191 -1.042) 1.097 27.508 ( 0.161 -0.198 1.621) 1.641 27.527 ( -0.376 -0.918 0.918) 1.352 27.598 ( 0.167 0.898 0.657) 1.125 27.635 ( -0.182 1.686 -0.810) 1.879 27.711 ( 2.124 0.859 -1.556) 2.769 27.770 ( -1.893 -2.275 -3.220) 4.374 28.897 ( 0.068 3.261 0.414) 3.288 28.904 ( 0.462 0.187 -0.497) 0.704 28.987 ( -1.435 1.054 -0.220) 1.794 29.056 ( -0.261 -2.395 1.029) 2.620 29.121 ( 5.426 2.910 -5.407) 8.194 29.349 ( -4.538 -6.392 -8.629) 11.658 30.102 ( -0.493 -1.425 12.133) 12.227 30.265 ( -0.810 2.249 5.411) 5.916 30.424 ( 1.686 -5.082 0.625) 5.391 30.639 ( -0.678 5.146 -5.315) 7.430 33.267 ( -1.666 -0.233 16.253) 16.340 33.304 ( -0.387 -3.426 14.956) 15.348 35.945 ( -1.333 0.871 1.499) 2.187 36.024 ( 2.322 -1.894 0.505) 3.039 36.117 ( 0.350 -1.254 4.325) 4.517 36.327 ( -3.370 5.734 -4.811) 8.209 36.468 ( 4.737 0.481 -9.190) 10.350 36.750 ( -1.662 -2.329 -13.030) 13.341 ======================= Grid point 139 (31/40) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( -2.940 3.963 9.998) 11.149 1.524 ( -3.442 -8.131 9.487) 12.960 1.602 ( 7.691 5.229 1.700) 9.454 1.764 ( -2.581 -1.282 3.479) 4.518 2.073 ( 1.607 -2.152 5.975) 6.551 2.146 ( 6.280 1.038 3.520) 7.274 2.290 ( 0.124 -1.406 3.961) 4.205 2.427 ( -10.670 3.348 0.572) 11.197 2.593 ( -1.615 5.753 3.019) 6.694 2.835 ( 0.501 -5.253 -4.902) 7.203 3.087 ( -2.626 1.058 7.266) 7.799 3.139 ( 0.047 -0.695 1.470) 1.627 3.262 ( -2.936 -2.320 19.547) 19.902 3.283 ( 0.779 0.879 11.207) 11.269 3.359 ( -4.681 0.600 -3.789) 6.052 3.449 ( -4.020 -1.266 -1.301) 4.411 3.535 ( 4.422 -1.561 2.078) 5.129 3.644 ( 0.963 -0.564 -4.757) 4.886 3.665 ( 2.395 -1.191 -6.298) 6.843 3.770 ( 0.362 0.307 -3.776) 3.806 3.875 ( 2.083 3.850 -2.520) 5.051 4.035 ( -1.703 1.895 6.778) 7.242 4.127 ( 7.172 -2.506 -6.145) 9.771 4.187 ( 1.890 0.343 4.858) 5.224 4.260 ( 0.230 -0.901 -4.779) 4.869 4.354 ( -5.092 2.850 -5.702) 8.159 4.571 ( -0.485 -3.670 -1.919) 4.170 4.578 ( 3.007 1.067 -2.591) 4.110 4.669 ( -0.251 0.077 1.278) 1.304 4.772 ( -4.542 1.427 -4.341) 6.443 4.812 ( -0.950 1.547 5.907) 6.180 4.832 ( 3.961 2.345 -1.762) 4.929 4.985 ( 4.292 -1.688 -5.044) 6.835 5.125 ( 5.043 -3.182 1.241) 6.091 5.213 ( -3.865 0.485 1.929) 4.347 5.365 ( 0.290 -1.964 -3.203) 3.768 5.466 ( -0.531 2.567 -3.502) 4.374 5.743 ( -2.227 -2.575 2.165) 4.035 5.760 ( -0.770 1.132 3.553) 3.808 5.891 ( -0.507 0.555 -8.955) 8.987 5.977 ( -1.603 -1.024 1.118) 2.206 6.068 ( 4.784 1.536 0.791) 5.086 12.791 ( 0.472 -0.305 3.454) 3.500 12.826 ( -0.438 0.521 1.789) 1.914 12.840 ( -0.071 -0.176 1.044) 1.061 12.941 ( 0.094 -0.080 0.165) 0.206 12.989 ( -1.258 0.103 -1.342) 1.843 13.002 ( -0.529 0.047 -1.643) 1.726 13.088 ( 0.911 -0.218 -1.510) 1.777 13.114 ( -0.139 0.987 0.185) 1.014 13.141 ( 0.289 -1.191 -0.528) 1.335 13.147 ( 0.746 -0.024 -0.624) 0.973 13.193 ( -0.326 0.368 -1.049) 1.159 13.213 ( 0.334 -0.023 -0.765) 0.835 17.244 ( 1.082 -0.081 -0.842) 1.374 17.268 ( 0.773 0.348 -0.868) 1.213 17.351 ( 0.021 -0.333 -0.178) 0.378 17.356 ( 0.320 -0.008 -0.794) 0.856 17.612 ( -0.332 1.010 0.379) 1.128 17.664 ( 0.652 -1.083 0.395) 1.325 17.763 ( -0.430 0.256 -2.071) 2.131 17.790 ( 0.051 -0.211 -2.105) 2.117 17.863 ( -1.219 0.469 0.355) 1.353 17.882 ( -1.710 0.431 0.351) 1.798 17.939 ( 0.150 -0.942 -0.154) 0.967 17.952 ( 1.638 0.523 -0.356) 1.756 18.022 ( -1.002 -0.220 2.065) 2.306 18.039 ( 0.096 0.653 2.370) 2.460 18.067 ( 0.388 -1.009 0.870) 1.388 18.132 ( -1.109 0.156 -0.654) 1.297 18.148 ( -0.058 -0.054 -0.804) 0.808 18.161 ( 0.538 0.075 -1.428) 1.528 27.507 ( 0.062 -0.202 1.621) 1.634 27.527 ( 1.008 -0.171 0.927) 1.380 27.600 ( -0.655 0.218 0.590) 0.908 27.632 ( -1.623 1.079 -0.694) 2.069 27.712 ( -1.779 -1.422 -1.651) 2.813 27.770 ( 2.946 0.522 -3.183) 4.368 28.881 ( -1.962 0.947 0.112) 2.182 28.936 ( -1.623 -0.531 -0.286) 1.731 28.970 ( 0.656 2.501 -0.005) 2.586 29.062 ( 2.063 -0.757 0.505) 2.255 29.112 ( -5.572 -3.165 -4.813) 8.014 29.353 ( 7.788 0.549 -8.825) 11.783 30.103 ( 1.562 -0.319 11.966) 12.072 30.265 ( -1.587 1.871 5.731) 6.234 30.420 ( 3.207 -3.837 0.502) 5.026 30.642 ( -3.810 2.989 -5.363) 7.226 33.261 ( 0.935 1.160 16.551) 16.618 33.310 ( 3.245 -1.205 14.678) 15.080 35.940 ( -0.426 1.400 1.710) 2.251 36.044 ( 2.283 -3.886 -1.101) 4.640 36.100 ( -0.877 0.403 5.532) 5.615 36.332 ( -2.842 5.657 -4.489) 7.761 36.467 ( -2.903 -3.946 -9.328) 10.536 36.751 ( 2.850 0.272 -13.026) 13.337 ======================= Grid point 144 (32/40) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 0.000 -0.000 5.652) 5.652 1.493 ( -2.555 -5.110 3.975) 6.960 1.493 ( 2.555 5.110 3.975) 6.960 1.856 ( -0.000 -0.000 2.010) 2.010 2.030 ( -0.586 -1.173 8.074) 8.180 2.030 ( 0.586 1.173 8.074) 8.180 2.309 ( 0.000 -0.000 2.075) 2.075 2.598 ( -0.000 -0.000 7.250) 7.250 2.700 ( -3.994 -7.989 -3.393) 9.555 2.700 ( 3.994 7.989 -3.393) 9.555 3.091 ( -0.000 -0.000 8.083) 8.083 3.181 ( -0.000 -0.000 -4.868) 4.868 3.263 ( -0.734 -1.468 18.758) 18.830 3.263 ( 0.734 1.468 18.758) 18.830 3.452 ( -1.227 -2.453 -3.344) 4.325 3.452 ( 1.227 2.453 -3.344) 4.325 3.475 ( 0.000 -0.000 1.447) 1.447 3.629 ( -0.165 -0.329 -6.327) 6.338 3.629 ( 0.165 0.329 -6.327) 6.338 3.777 ( -0.000 -0.000 -2.158) 2.158 3.932 ( -2.252 -4.504 -1.829) 5.357 3.932 ( 2.252 4.504 -1.829) 5.357 4.160 ( -0.388 -0.776 5.247) 5.318 4.160 ( 0.388 0.776 5.247) 5.318 4.227 ( -0.000 -0.000 -6.477) 6.477 4.430 ( -0.000 -0.000 -5.625) 5.625 4.541 ( -0.621 -1.242 -1.879) 2.337 4.541 ( 0.621 1.242 -1.879) 2.337 4.738 ( -1.816 -3.631 -1.663) 4.387 4.738 ( 1.816 3.631 -1.663) 4.387 4.832 ( -0.000 -0.000 6.108) 6.108 4.888 ( -2.280 -4.561 -4.403) 6.737 4.888 ( 2.280 4.561 -4.403) 6.737 5.059 ( 0.000 -0.000 0.474) 0.474 5.294 ( -1.652 -3.304 0.172) 3.698 5.294 ( 1.652 3.304 0.172) 3.698 5.495 ( -0.000 -0.000 -5.316) 5.316 5.762 ( -0.371 -0.741 3.690) 3.782 5.762 ( 0.371 0.741 3.690) 3.782 5.895 ( -0.000 -0.000 -11.374) 11.374 6.011 ( -1.112 -2.223 1.783) 3.059 6.011 ( 1.112 2.223 1.783) 3.059 12.785 ( -0.000 -0.000 3.649) 3.649 12.836 ( -0.130 -0.259 1.304) 1.336 12.836 ( 0.130 0.259 1.304) 1.336 12.940 ( -0.000 -0.000 0.414) 0.414 13.007 ( -0.056 -0.113 -1.263) 1.269 13.007 ( 0.056 0.113 -1.263) 1.269 13.076 ( -0.000 -0.000 -2.176) 2.176 13.129 ( -0.319 -0.638 0.524) 0.885 13.129 ( 0.319 0.638 0.524) 0.885 13.131 ( 0.000 0.000 -1.915) 1.915 13.204 ( -0.248 -0.496 -0.949) 1.099 13.204 ( 0.248 0.496 -0.949) 1.099 17.233 ( -0.000 -0.000 -0.956) 0.956 17.263 ( -0.000 -0.000 -1.066) 1.066 17.351 ( -0.080 -0.160 -0.457) 0.491 17.351 ( 0.080 0.160 -0.457) 0.491 17.636 ( -0.610 -1.221 0.237) 1.385 17.636 ( 0.610 1.221 0.237) 1.385 17.779 ( -0.358 -0.716 -2.160) 2.304 17.779 ( 0.358 0.716 -2.160) 2.304 17.879 ( -0.000 -0.000 0.530) 0.530 17.921 ( -0.000 -0.000 0.167) 0.167 17.926 ( -0.244 -0.489 0.045) 0.548 17.926 ( 0.244 0.489 0.045) 0.548 18.037 ( -0.216 -0.431 2.204) 2.256 18.037 ( 0.216 0.431 2.204) 2.256 18.055 ( 0.000 0.000 1.499) 1.499 18.148 ( -0.149 -0.299 -0.984) 1.039 18.148 ( 0.149 0.299 -0.984) 1.039 18.152 ( -0.000 -0.000 -1.533) 1.533 27.511 ( -0.237 -0.474 1.281) 1.387 27.511 ( 0.237 0.474 1.281) 1.387 27.609 ( -0.000 -0.000 0.808) 0.808 27.662 ( 0.000 -0.000 -1.128) 1.128 27.729 ( -0.563 -1.127 -2.300) 2.623 27.729 ( 0.563 1.127 -2.300) 2.623 28.906 ( -0.000 -0.000 0.835) 0.835 28.984 ( 0.000 -0.000 -2.270) 2.270 28.988 ( -1.208 -2.416 1.107) 2.920 28.988 ( 1.208 2.416 1.107) 2.920 29.215 ( -2.715 -5.431 -7.192) 9.413 29.215 ( 2.715 5.431 -7.192) 9.413 30.087 ( -0.000 -0.000 13.685) 13.685 30.330 ( -1.725 -3.451 3.133) 4.970 30.330 ( 1.725 3.451 3.133) 4.970 30.697 ( -0.000 -0.000 -6.682) 6.682 33.265 ( -0.295 -0.590 15.926) 15.939 33.265 ( 0.295 0.590 15.926) 15.939 35.977 ( -1.047 -2.093 0.586) 2.413 35.977 ( 1.047 2.093 0.586) 2.413 36.106 ( -0.000 -0.000 6.794) 6.794 36.434 ( -1.686 -3.372 -7.657) 8.535 36.434 ( 1.686 3.372 -7.657) 8.535 36.722 ( -0.000 -0.000 -13.585) 13.585 ======================= Grid point 172 (33/40) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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| 1.689 ( -0.000 0.000 5.731) 5.731 1.689 ( 0.000 0.000 5.731) 5.731 1.699 ( -0.000 -0.000 3.214) 3.214 1.699 ( 0.000 0.000 3.214) 3.214 2.278 ( -0.000 0.000 8.342) 8.342 2.278 ( 0.000 -0.000 8.342) 8.342 2.368 ( 0.000 -0.000 10.485) 10.485 2.425 ( 0.000 -0.000 -6.578) 6.578 2.425 ( -0.000 0.000 -6.578) 6.578 2.601 ( 0.000 0.000 -12.299) 12.299 3.091 ( 0.000 -0.000 7.198) 7.198 3.091 ( 0.000 -0.000 7.198) 7.198 3.278 ( -0.000 -0.000 17.476) 17.476 3.283 ( 0.000 -0.000 -7.059) 7.059 3.283 ( 0.000 -0.000 -7.059) 7.059 3.304 ( 0.000 0.000 10.681) 10.681 3.649 ( 0.000 -0.000 -1.755) 1.755 3.649 ( 0.000 -0.000 -1.755) 1.755 3.723 ( 0.000 0.000 -5.429) 5.429 3.723 ( 0.000 -0.000 -5.429) 5.429 3.852 ( 0.000 -0.000 4.042) 4.042 4.127 ( 0.000 -0.000 -19.253) 19.253 4.131 ( 0.000 0.000 1.609) 1.609 4.131 ( -0.000 0.000 1.609) 1.609 4.203 ( -0.000 -0.000 -5.475) 5.475 4.203 ( 0.000 -0.000 -5.475) 5.475 4.409 ( 0.000 0.000 6.880) 6.880 4.508 ( -0.000 0.000 -3.391) 3.391 4.839 ( 0.000 -0.000 2.246) 2.246 4.891 ( 0.000 -0.000 -2.970) 2.970 4.909 ( 0.000 0.000 8.040) 8.040 4.909 ( 0.000 -0.000 8.040) 8.040 5.066 ( 0.000 0.000 -7.989) 7.989 5.066 ( -0.000 -0.000 -7.989) 7.989 5.428 ( 0.000 0.000 1.957) 1.957 5.472 ( 0.000 0.000 -2.872) 2.872 5.645 ( 0.000 0.000 10.665) 10.665 5.645 ( 0.000 0.000 10.665) 10.665 5.759 ( 0.000 -0.000 11.808) 11.808 5.825 ( 0.000 0.000 -7.647) 7.647 5.825 ( 0.000 -0.000 -7.647) 7.647 6.009 ( 0.000 0.000 -13.252) 13.252 12.857 ( 0.000 -0.000 1.716) 1.716 12.865 ( 0.000 -0.000 2.426) 2.426 12.865 ( 0.000 0.000 2.426) 2.426 12.900 ( 0.000 0.000 -2.677) 2.677 12.907 ( 0.000 -0.000 -1.907) 1.907 12.907 ( 0.000 0.000 -1.907) 1.907 13.136 ( -0.000 -0.000 0.467) 0.467 13.136 ( 0.000 -0.000 0.467) 0.467 13.150 ( 0.000 0.000 -0.995) 0.995 13.150 ( 0.000 0.000 -0.995) 0.995 13.185 ( 0.000 0.000 1.885) 1.885 13.218 ( 0.000 -0.000 -1.431) 1.431 17.351 ( 0.000 -0.000 -0.033) 0.033 17.351 ( 0.000 0.000 -0.033) 0.033 17.354 ( 0.000 -0.000 -0.367) 0.367 17.354 ( 0.000 -0.000 -0.367) 0.367 17.676 ( 0.000 0.000 2.026) 2.026 17.707 ( 0.000 0.000 -0.816) 0.816 17.763 ( 0.000 0.000 -0.152) 0.152 17.763 ( 0.000 -0.000 -0.152) 0.152 17.763 ( 0.000 -0.000 -0.201) 0.201 17.763 ( -0.000 0.000 -0.201) 0.201 17.910 ( 0.000 0.000 2.976) 2.976 17.974 ( 0.000 0.000 0.653) 0.653 17.980 ( 0.000 0.000 -3.476) 3.476 17.992 ( 0.000 0.000 -0.809) 0.809 18.121 ( -0.000 0.000 0.828) 0.828 18.121 ( 0.000 0.000 0.828) 0.828 18.135 ( 0.000 0.000 -0.659) 0.659 18.135 ( 0.000 0.000 -0.659) 0.659 27.561 ( 0.000 0.000 0.401) 0.401 27.561 ( 0.000 -0.000 0.401) 0.401 27.569 ( -0.000 0.000 -0.372) 0.372 27.569 ( -0.000 -0.000 -0.372) 0.372 27.682 ( 0.000 0.000 4.631) 4.631 27.781 ( 0.000 0.000 -5.480) 5.480 28.840 ( 0.000 -0.000 2.250) 2.250 28.840 ( 0.000 -0.000 2.250) 2.250 28.894 ( -0.000 0.000 -3.280) 3.280 28.894 ( 0.000 0.000 -3.280) 3.280 29.269 ( -0.000 0.000 6.275) 6.275 29.427 ( 0.000 0.000 -9.981) 9.981 30.370 ( 0.000 -0.000 4.721) 4.721 30.370 ( -0.000 0.000 4.721) 4.721 30.440 ( -0.000 -0.000 -2.511) 2.511 30.440 ( 0.000 0.000 -2.511) 2.511 33.529 ( 0.000 0.000 11.131) 11.131 33.690 ( 0.000 0.000 -5.499) 5.499 36.010 ( 0.000 -0.000 1.825) 1.825 36.010 ( -0.000 0.000 1.825) 1.825 36.053 ( -0.000 -0.000 -2.497) 2.497 36.053 ( 0.000 -0.000 -2.497) 2.497 36.456 ( 0.000 -0.000 7.965) 7.965 36.646 ( -0.000 0.000 -11.295) 11.295 ======================= Grid point 173 (34/40) ======================= q-point: ( 0.17 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( -4.640 -1.921 8.443) 9.823 1.681 ( 2.111 -3.169 8.856) 9.640 1.716 ( -1.554 2.900 -0.799) 3.386 1.770 ( 2.664 1.648 0.354) 3.152 2.200 ( -3.902 -3.007 7.896) 9.307 2.291 ( 1.153 -0.627 7.697) 7.808 2.323 ( -3.881 -0.226 1.938) 4.344 2.440 ( -0.703 1.133 -6.457) 6.593 2.449 ( 2.957 -0.101 0.863) 3.082 2.618 ( 2.411 1.399 -10.816) 11.169 3.112 ( 1.898 0.730 8.239) 8.486 3.127 ( 2.402 1.861 5.576) 6.350 3.264 ( -1.024 -0.491 1.636) 1.992 3.299 ( 2.006 0.996 -4.672) 5.182 3.335 ( 2.338 1.026 1.946) 3.210 3.354 ( 4.428 2.782 8.880) 10.305 3.618 ( -1.639 -1.172 -1.039) 2.267 3.649 ( -3.218 -0.990 -1.878) 3.855 3.667 ( 1.099 0.495 -1.119) 1.644 3.705 ( -0.974 -0.954 -4.425) 4.630 3.929 ( 2.384 1.557 3.267) 4.333 4.061 ( -1.527 -1.183 -3.436) 3.941 4.129 ( 0.372 -0.481 1.502) 1.620 4.174 ( -2.010 -0.485 -3.963) 4.470 4.258 ( 4.024 1.994 -5.884) 7.402 4.287 ( 7.346 4.661 -11.184) 14.170 4.398 ( -0.734 -0.390 6.898) 6.948 4.496 ( -0.884 -0.499 -3.116) 3.277 4.752 ( -4.275 -2.380 3.956) 6.292 4.829 ( -4.359 -2.528 -3.792) 6.306 4.912 ( 0.022 -0.035 6.992) 6.992 4.963 ( 1.189 0.789 5.813) 5.986 5.041 ( -2.113 -1.517 -6.285) 6.802 5.100 ( 2.043 1.108 -7.537) 7.887 5.308 ( -8.568 -4.689 1.926) 9.956 5.341 ( -5.232 -3.052 -1.733) 6.300 5.615 ( -2.466 -1.301 10.371) 10.740 5.721 ( 3.562 1.919 4.977) 6.414 5.757 ( 1.231 0.739 5.287) 5.478 5.795 ( -2.248 -1.456 -7.768) 8.217 5.901 ( 3.713 2.283 -0.171) 4.362 6.040 ( 1.584 0.893 -10.505) 10.662 12.854 ( -0.213 -0.108 1.266) 1.288 12.857 ( -0.295 -0.219 1.343) 1.392 12.865 ( -0.036 0.019 2.578) 2.578 12.910 ( 0.235 0.162 -2.031) 2.051 12.920 ( 1.318 0.609 -1.516) 2.099 12.923 ( 1.146 0.780 -1.339) 1.928 13.129 ( -0.575 -0.360 0.519) 0.854 13.132 ( -0.590 -0.268 0.502) 0.820 13.143 ( -0.249 -0.287 -0.647) 0.750 13.148 ( -0.289 -0.062 -0.993) 1.036 13.185 ( -0.044 -0.033 1.173) 1.175 13.212 ( -0.463 -0.265 -1.314) 1.418 17.321 ( -2.275 -1.413 -0.080) 2.679 17.322 ( -2.145 -1.127 -0.171) 2.429 17.350 ( 0.004 -0.116 -0.048) 0.126 17.353 ( -0.103 0.047 -0.338) 0.356 17.680 ( -0.840 -0.423 1.870) 2.093 17.686 ( -0.220 -0.180 1.464) 1.492 17.742 ( -1.389 -0.858 -1.205) 2.030 17.746 ( -0.557 -0.257 -1.574) 1.689 17.791 ( 2.073 1.121 0.227) 2.367 17.800 ( 2.276 1.352 -0.725) 2.745 17.958 ( 2.383 1.419 1.041) 2.962 17.965 ( -0.689 -0.418 0.274) 0.851 17.989 ( 0.278 0.193 -0.257) 0.425 18.001 ( 1.465 0.827 -1.350) 2.157 18.114 ( -0.546 -0.109 1.037) 1.177 18.120 ( 0.034 -0.410 0.825) 0.922 18.134 ( -0.175 0.262 -0.920) 0.972 18.138 ( 0.311 0.023 -0.850) 0.906 27.554 ( -0.466 -0.290 0.791) 0.963 27.564 ( -0.453 -0.143 -0.185) 0.510 27.571 ( 0.830 0.291 0.348) 0.946 27.579 ( 0.731 0.513 -0.409) 0.983 27.685 ( 0.265 0.152 3.573) 3.586 27.769 ( -0.963 -0.557 -4.810) 4.937 28.846 ( 0.497 0.310 1.963) 2.048 28.875 ( 2.830 1.532 1.520) 3.559 28.894 ( -0.029 0.040 -2.909) 2.910 28.917 ( 1.909 1.131 -2.738) 3.524 29.238 ( -2.412 -1.397 5.962) 6.582 29.388 ( -3.161 -1.831 -9.444) 10.126 30.347 ( -1.648 -0.765 6.108) 6.373 30.370 ( 0.115 -0.257 5.088) 5.096 30.442 ( -0.342 0.889 -3.561) 3.686 30.450 ( 1.056 -0.337 -3.197) 3.383 33.518 ( -0.791 -0.455 9.906) 9.948 33.640 ( -3.675 -2.124 -2.448) 4.900 36.001 ( -0.780 -0.274 2.165) 2.318 36.041 ( 2.529 -0.161 1.572) 2.982 36.052 ( -0.078 1.546 -1.851) 2.413 36.106 ( 4.090 2.213 -4.065) 6.177 36.438 ( -1.504 -0.867 7.630) 7.825 36.624 ( -1.818 -1.050 -11.223) 11.418 ======================= Grid point 174 (35/40) ======================= q-point: ( 0.33 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( -4.190 -2.214 11.272) 12.228 1.663 ( 1.929 -5.473 3.943) 7.016 1.715 ( -2.007 2.669 -1.417) 3.628 1.774 ( -4.115 2.009 0.540) 4.611 2.154 ( 1.457 -2.867 4.557) 5.577 2.244 ( -1.521 -1.803 -2.272) 3.275 2.308 ( -0.078 1.355 4.859) 5.045 2.405 ( -3.600 0.949 -4.585) 5.906 2.547 ( 5.861 1.293 6.298) 8.700 2.706 ( 3.623 2.447 -8.232) 9.321 3.160 ( 2.230 -0.379 9.730) 9.990 3.200 ( 2.366 4.510 4.629) 6.882 3.265 ( 1.398 0.310 0.726) 1.606 3.349 ( 1.967 -0.603 -4.216) 4.691 3.414 ( 3.727 3.439 -0.675) 5.116 3.441 ( 3.304 -0.150 -2.932) 4.420 3.589 ( -0.967 0.736 0.322) 1.258 3.609 ( -1.383 0.694 -0.881) 1.781 3.667 ( -2.221 0.162 0.883) 2.395 3.695 ( 0.834 -0.755 0.456) 1.214 3.910 ( -3.091 -1.681 4.366) 5.607 4.045 ( 1.302 -2.645 -4.504) 5.384 4.129 ( 0.955 -1.073 3.253) 3.556 4.174 ( 1.293 2.348 -0.758) 2.785 4.284 ( -3.671 -1.609 -0.260) 4.016 4.352 ( -2.197 -0.055 3.769) 4.362 4.461 ( 3.929 4.003 -6.775) 8.795 4.506 ( 2.728 0.606 -4.520) 5.314 4.690 ( -0.866 0.268 1.152) 1.466 4.726 ( -3.138 -1.721 -2.019) 4.109 4.863 ( -4.830 -3.689 3.223) 6.880 4.919 ( -2.133 -2.117 2.975) 4.229 4.972 ( -3.426 -1.830 -0.053) 3.884 5.104 ( -0.326 -2.388 -7.383) 7.766 5.229 ( 0.930 2.807 1.375) 3.261 5.291 ( 0.788 1.129 -4.074) 4.301 5.541 ( -3.204 -2.181 9.779) 10.519 5.719 ( -3.129 -1.829 -8.002) 8.784 5.793 ( 2.306 0.619 3.386) 4.143 5.811 ( 2.510 1.875 2.400) 3.946 5.966 ( 1.513 1.055 0.887) 2.047 6.048 ( -0.897 -0.583 -6.051) 6.145 12.850 ( -0.037 -0.029 1.126) 1.127 12.854 ( 0.002 -0.059 0.624) 0.626 12.864 ( -0.050 0.058 3.014) 3.015 12.918 ( 0.308 0.212 -2.277) 2.307 12.947 ( 1.055 0.478 -0.472) 1.251 12.957 ( 1.356 0.846 -1.306) 2.064 13.111 ( -1.318 0.377 0.605) 1.499 13.112 ( -0.313 -1.316 0.724) 1.535 13.138 ( -0.417 0.187 -1.032) 1.128 13.139 ( -0.168 -0.485 -0.971) 1.099 13.182 ( -0.123 -0.139 0.672) 0.697 13.201 ( -0.337 -0.155 -1.050) 1.114 17.265 ( -1.921 -1.088 0.193) 2.216 17.272 ( -1.749 -1.036 -0.424) 2.076 17.349 ( 0.004 -0.109 -0.041) 0.116 17.352 ( -0.077 0.073 -0.281) 0.300 17.647 ( -1.112 -0.566 2.919) 3.175 17.698 ( 0.497 0.225 1.544) 1.638 17.711 ( -0.956 -0.558 -2.699) 2.917 17.745 ( 0.177 0.110 -2.461) 2.470 17.841 ( 1.851 0.863 0.550) 2.115 17.852 ( 1.797 1.049 -0.549) 2.152 17.947 ( -0.599 -0.380 0.362) 0.796 17.959 ( -0.935 -0.279 -0.790) 1.256 18.037 ( 1.501 1.114 0.744) 2.012 18.042 ( 2.355 1.309 0.228) 2.704 18.100 ( -0.865 -0.180 1.037) 1.362 18.114 ( 0.169 -1.110 0.376) 1.184 18.134 ( -0.222 0.372 -0.801) 0.910 18.143 ( -0.025 0.127 -0.997) 1.006 27.543 ( -0.389 -0.187 1.095) 1.177 27.552 ( -0.454 -0.307 0.127) 0.563 27.593 ( 0.958 0.428 0.429) 1.134 27.601 ( 0.818 0.619 -0.362) 1.088 27.693 ( 0.433 0.242 1.368) 1.455 27.740 ( -1.336 -0.779 -3.208) 3.561 28.862 ( 0.653 0.543 1.097) 1.387 28.890 ( -0.121 -0.521 -1.824) 1.901 28.956 ( 3.215 2.109 0.891) 3.947 28.987 ( 3.841 2.382 -2.366) 5.102 29.165 ( -3.266 -1.958 4.634) 5.998 29.287 ( -4.874 -2.898 -7.804) 9.647 30.311 ( -1.338 -0.497 7.989) 8.115 30.369 ( 0.327 -0.568 5.590) 5.629 30.444 ( -0.880 1.596 -5.188) 5.499 30.466 ( 1.352 -0.819 -3.942) 4.247 33.498 ( -0.767 -0.407 7.549) 7.599 33.548 ( -3.334 -1.959 2.663) 4.695 35.983 ( -0.744 -0.239 2.717) 2.827 36.040 ( -0.069 -0.569 -3.083) 3.136 36.130 ( 3.821 2.853 3.295) 5.796 36.211 ( 3.817 1.855 -4.721) 6.348 36.394 ( -1.678 -0.922 5.442) 5.769 36.563 ( -3.036 -1.759 -10.979) 11.527 ======================= Grid point 175 (36/40) ======================= q-point: (-0.50 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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| 1.449 ( 0.000 0.000 12.874) 12.874 1.680 ( 0.000 -0.000 -9.435) 9.435 1.686 ( -0.000 0.000 6.274) 6.274 1.728 ( -0.000 0.000 1.447) 1.447 2.153 ( 0.000 0.000 4.696) 4.696 2.227 ( 0.000 0.000 -2.356) 2.356 2.345 ( -0.001 0.000 -0.838) 0.838 2.346 ( 0.001 -0.000 0.301) 0.301 2.617 ( 0.000 -0.000 8.535) 8.535 2.757 ( 0.000 0.000 -7.296) 7.296 3.179 ( 0.000 -0.000 9.520) 9.520 3.259 ( 0.000 -0.000 4.671) 4.671 3.305 ( 0.000 0.000 1.072) 1.072 3.342 ( 0.000 0.000 -3.737) 3.737 3.460 ( 0.000 0.000 -6.100) 6.100 3.494 ( 0.000 -0.000 -9.029) 9.029 3.601 ( 0.000 -0.000 -1.853) 1.853 3.603 ( -0.000 0.000 -1.218) 1.218 3.618 ( -0.000 0.000 7.541) 7.541 3.702 ( 0.000 0.000 4.408) 4.408 3.861 ( 0.000 0.000 5.548) 5.548 4.045 ( 0.000 0.000 -7.384) 7.384 4.148 ( -0.000 0.000 1.988) 1.988 4.186 ( 0.000 0.000 1.982) 1.982 4.225 ( 0.000 0.000 4.204) 4.204 4.315 ( 0.000 0.000 3.789) 3.789 4.516 ( 0.000 0.000 -6.831) 6.831 4.539 ( 0.000 -0.000 -5.033) 5.033 4.702 ( 0.000 -0.000 0.458) 0.458 4.710 ( 0.000 0.000 -0.684) 0.684 4.772 ( 0.000 0.000 3.169) 3.169 4.859 ( 0.000 -0.000 -5.333) 5.333 4.939 ( 0.000 0.000 6.954) 6.954 5.088 ( 0.000 0.000 -6.953) 6.953 5.273 ( 0.000 0.000 0.157) 0.157 5.319 ( 0.000 -0.000 -3.201) 3.201 5.489 ( 0.000 -0.000 9.331) 9.331 5.671 ( 0.000 0.000 -8.861) 8.861 5.819 ( 0.000 -0.000 3.570) 3.570 5.853 ( 0.000 0.000 0.711) 0.711 5.984 ( 0.000 0.000 -0.036) 0.036 6.025 ( -0.000 -0.000 -2.872) 2.872 12.850 ( 0.000 0.000 1.012) 1.012 12.854 ( 0.000 0.000 0.440) 0.440 12.864 ( 0.000 0.000 3.349) 3.349 12.922 ( 0.000 0.000 -2.370) 2.370 12.961 ( 0.000 0.000 -0.190) 0.190 12.977 ( 0.000 0.000 -1.410) 1.410 13.098 ( 0.000 -0.000 0.724) 0.724 13.101 ( 0.000 0.000 0.853) 0.853 13.134 ( 0.000 -0.000 -1.214) 1.214 13.136 ( -0.000 0.000 -1.234) 1.234 13.180 ( 0.000 0.000 0.687) 0.687 13.197 ( 0.000 0.000 -0.940) 0.940 17.241 ( 0.000 0.000 0.231) 0.231 17.250 ( 0.000 0.000 -0.535) 0.535 17.349 ( 0.000 -0.000 -0.025) 0.025 17.352 ( 0.000 0.000 -0.264) 0.264 17.634 ( 0.000 0.000 2.993) 2.993 17.698 ( 0.000 0.000 -0.797) 0.797 17.705 ( 0.000 0.000 -0.830) 0.830 17.748 ( 0.000 0.000 -2.550) 2.550 17.863 ( 0.000 0.000 0.677) 0.677 17.876 ( 0.000 0.000 -0.436) 0.436 17.942 ( 0.000 0.000 -0.078) 0.078 17.944 ( 0.000 0.000 -0.254) 0.254 18.067 ( 0.000 0.000 1.636) 1.636 18.068 ( -0.000 -0.000 1.483) 1.483 18.093 ( -0.000 -0.000 -0.035) 0.035 18.101 ( 0.000 0.000 -1.219) 1.219 18.134 ( 0.000 0.000 -0.438) 0.438 18.142 ( 0.000 0.000 -0.792) 0.792 27.539 ( 0.000 0.000 1.045) 1.045 27.545 ( 0.000 0.000 0.375) 0.375 27.606 ( 0.000 0.000 0.532) 0.532 27.613 ( 0.000 0.000 -0.254) 0.254 27.708 ( 0.000 0.000 -0.846) 0.846 27.712 ( 0.000 0.000 -1.355) 1.355 28.878 ( 0.000 0.000 -0.191) 0.191 28.879 ( -0.000 -0.000 -0.403) 0.403 29.010 ( 0.000 0.000 2.075) 2.075 29.059 ( 0.000 0.000 -2.339) 2.339 29.115 ( 0.000 0.000 1.754) 1.754 29.199 ( 0.000 0.000 -6.122) 6.122 30.295 ( 0.000 0.000 8.704) 8.704 30.369 ( 0.000 0.000 5.735) 5.735 30.444 ( 0.000 -0.000 -5.694) 5.694 30.475 ( 0.000 0.000 -4.304) 4.304 33.489 ( 0.000 0.000 6.512) 6.512 33.504 ( 0.000 -0.000 4.723) 4.723 35.974 ( 0.000 0.000 2.962) 2.962 36.036 ( 0.000 0.000 -3.349) 3.349 36.218 ( 0.000 -0.000 0.917) 0.917 36.223 ( 0.000 0.000 3.514) 3.514 36.386 ( 0.000 0.000 -1.136) 1.136 36.510 ( 0.000 0.000 -10.773) 10.773 ======================= Grid point 180 (37/40) ======================= q-point: ( 0.17 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( 1.003 -4.958 9.086) 10.399 1.595 ( -6.654 -0.482 5.376) 8.568 1.730 ( -0.812 -3.025 2.605) 4.074 1.798 ( 2.553 -0.946 -2.395) 3.626 2.167 ( -2.630 1.846 4.819) 5.792 2.230 ( -0.779 -2.316 0.276) 2.459 2.373 ( 0.806 3.086 3.459) 4.705 2.420 ( 4.346 -2.732 7.011) 8.689 2.508 ( -1.013 4.989 -4.389) 6.722 2.654 ( 1.615 1.979 -11.194) 11.482 3.141 ( 0.531 2.741 10.097) 10.476 3.194 ( 3.951 2.716 4.633) 6.667 3.260 ( 0.100 0.949 1.497) 1.776 3.329 ( -0.229 2.353 -3.629) 4.331 3.386 ( 2.271 2.252 -0.605) 3.255 3.427 ( 1.532 4.718 0.713) 5.011 3.581 ( -0.519 -2.152 -0.424) 2.254 3.610 ( -0.502 -2.767 -1.235) 3.071 3.672 ( 0.226 -1.032 2.795) 2.988 3.704 ( -0.212 0.969 -2.619) 2.801 3.942 ( -0.111 -1.625 2.739) 3.186 4.029 ( -2.898 0.009 -2.962) 4.144 4.124 ( -0.732 0.888 3.755) 3.927 4.176 ( 1.376 0.447 -3.715) 3.987 4.304 ( -0.126 -0.157 -2.187) 2.196 4.354 ( 0.241 -1.401 1.379) 1.981 4.428 ( 3.569 3.900 -3.490) 6.335 4.487 ( 0.072 1.234 -4.346) 4.518 4.700 ( -0.392 -1.628 1.792) 2.453 4.743 ( -2.579 -4.481 -2.092) 5.577 4.907 ( -1.482 -2.199 3.190) 4.149 4.952 ( -1.507 -0.900 7.181) 7.393 4.985 ( -2.415 -4.421 -4.535) 6.778 5.098 ( -2.152 -0.608 -6.804) 7.162 5.242 ( 1.369 -1.689 0.028) 2.174 5.267 ( -0.402 -0.590 -1.697) 1.841 5.567 ( -1.886 -3.064 8.797) 9.504 5.743 ( -1.714 -3.172 -8.054) 8.824 5.775 ( 0.820 2.855 3.853) 4.865 5.795 ( 1.778 2.509 2.996) 4.293 5.949 ( 1.223 1.738 1.303) 2.493 6.054 ( -0.149 -0.150 -7.435) 7.438 12.852 ( 0.022 -0.041 0.971) 0.972 12.853 ( -0.138 -0.046 1.145) 1.154 12.864 ( 0.025 -0.102 2.658) 2.660 12.915 ( 0.199 0.286 -2.204) 2.232 12.944 ( 0.565 1.550 -0.810) 1.838 12.947 ( 1.024 1.308 -1.129) 2.008 13.107 ( -0.781 -1.375 0.741) 1.747 13.127 ( -0.467 -1.029 -1.157) 1.617 13.133 ( -0.150 0.028 0.653) 0.670 13.149 ( 0.108 0.068 -0.740) 0.751 13.182 ( -0.181 -0.207 0.670) 0.725 13.203 ( -0.253 -0.488 -1.167) 1.290 17.278 ( -1.328 -2.320 0.248) 2.684 17.286 ( -1.194 -2.044 -0.520) 2.423 17.348 ( -0.139 -0.048 0.038) 0.152 17.352 ( 0.021 -0.162 -0.312) 0.352 17.660 ( -0.510 -1.069 2.713) 2.960 17.690 ( 0.051 0.253 1.941) 1.958 17.718 ( -0.585 -1.008 -2.523) 2.779 17.740 ( -0.055 -0.112 -2.584) 2.587 17.832 ( 1.215 2.432 0.433) 2.753 17.842 ( 1.368 2.307 -0.528) 2.734 17.949 ( -0.483 -0.851 0.519) 1.108 17.965 ( -0.296 -0.827 -0.986) 1.320 18.023 ( 1.495 2.265 0.626) 2.786 18.028 ( 0.958 1.802 0.050) 2.041 18.104 ( -0.138 -0.673 1.452) 1.607 18.117 ( -0.905 0.113 0.374) 0.985 18.136 ( 0.453 -0.234 -0.788) 0.939 18.140 ( -0.005 0.042 -1.168) 1.168 27.544 ( -0.332 -0.611 1.052) 1.261 27.553 ( -0.401 -0.659 0.021) 0.771 27.589 ( 0.595 1.225 0.418) 1.425 27.598 ( 0.823 1.209 -0.457) 1.532 27.690 ( 0.118 0.216 2.098) 2.113 27.748 ( -0.779 -1.340 -3.708) 4.019 28.865 ( 0.940 1.305 1.419) 2.145 28.894 ( -0.083 0.876 -1.134) 1.435 28.940 ( 2.470 3.434 -1.063) 4.362 28.948 ( 1.125 1.954 -1.521) 2.720 29.184 ( -2.141 -3.627 5.204) 6.695 29.316 ( -2.895 -4.922 -8.373) 10.135 30.329 ( -0.011 -0.992 7.945) 8.006 30.360 ( -1.009 -0.009 4.562) 4.672 30.430 ( 0.185 -1.375 -2.217) 2.615 30.479 ( 0.724 2.152 -5.826) 6.253 33.503 ( -0.524 -0.944 8.110) 8.181 33.570 ( -2.310 -3.967 1.495) 4.828 35.992 ( -0.070 -0.683 2.146) 2.253 36.029 ( -0.925 -0.461 -1.063) 1.483 36.114 ( 2.801 3.802 1.848) 5.071 36.187 ( 2.672 5.135 -5.629) 8.074 36.403 ( -1.331 -2.347 6.790) 7.306 36.582 ( -1.696 -2.931 -11.086) 11.592 ======================= Grid point 181 (38/40) ======================= q-point: ( 0.33 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( -4.128 0.731 8.686) 9.645 1.567 ( 4.021 -3.225 5.757) 7.728 1.666 ( -0.271 -5.907 -1.290) 6.053 1.779 ( -2.281 -1.476 -4.843) 5.554 2.171 ( 0.310 3.068 5.997) 6.743 2.239 ( 0.290 1.092 0.495) 1.234 2.351 ( -2.210 3.091 7.334) 8.259 2.483 ( -6.947 5.382 -4.113) 9.702 2.558 ( 6.794 0.586 3.878) 7.844 2.708 ( 3.258 -2.574 -9.874) 10.711 3.190 ( 0.750 3.308 10.583) 11.113 3.273 ( 0.433 1.024 6.953) 7.042 3.300 ( 1.946 3.614 0.181) 4.109 3.329 ( 0.261 -0.870 -4.264) 4.360 3.427 ( 1.187 -0.591 -4.747) 4.929 3.499 ( 1.313 2.738 -1.884) 3.573 3.559 ( 0.149 -3.066 -3.366) 4.555 3.579 ( 0.709 -2.593 -0.808) 2.807 3.671 ( 1.557 -1.651 7.620) 7.951 3.679 ( -3.174 -0.390 -1.466) 3.518 3.912 ( -2.244 2.285 3.354) 4.638 3.997 ( 1.058 -0.256 -0.746) 1.320 4.143 ( 0.903 1.439 2.545) 3.060 4.199 ( -0.037 0.249 -4.315) 4.322 4.227 ( -2.416 -3.850 2.799) 5.338 4.330 ( -0.979 -2.397 -0.228) 2.599 4.508 ( 1.434 -0.063 -1.980) 2.445 4.513 ( 1.097 0.186 -4.937) 5.061 4.696 ( 0.451 0.250 0.932) 1.066 4.717 ( 0.674 1.350 -1.283) 1.980 4.812 ( -3.481 -0.416 1.927) 4.000 4.876 ( -3.018 -2.557 -4.489) 5.983 4.950 ( -0.471 0.591 6.619) 6.662 5.069 ( 0.368 -0.661 -4.491) 4.554 5.272 ( 0.684 0.567 -0.331) 0.948 5.301 ( 2.212 -0.099 -2.542) 3.371 5.499 ( -1.933 -1.394 7.968) 8.317 5.682 ( -1.540 -1.340 -9.815) 10.025 5.816 ( 0.867 1.529 4.142) 4.500 5.847 ( 1.198 0.980 1.624) 2.243 5.975 ( 0.704 0.303 0.407) 0.868 6.030 ( -1.037 -1.294 -4.025) 4.353 12.852 ( -0.074 0.158 1.268) 1.280 12.854 ( 0.076 0.063 0.542) 0.551 12.863 ( 0.014 -0.212 2.988) 2.996 12.921 ( 0.148 0.097 -2.358) 2.364 12.967 ( 0.151 1.253 -0.445) 1.338 12.976 ( 0.675 0.862 -1.077) 1.536 13.080 ( -0.186 -1.514 0.806) 1.726 13.107 ( -0.221 -1.080 -1.486) 1.850 13.132 ( -0.380 0.540 0.811) 1.045 13.151 ( -0.159 0.414 -0.585) 0.734 13.178 ( -0.021 -0.143 0.319) 0.350 13.195 ( -0.039 -0.446 -1.078) 1.167 17.241 ( -0.567 -1.049 0.323) 1.235 17.252 ( -0.619 -0.807 -0.730) 1.252 17.347 ( 0.054 -0.076 0.041) 0.102 17.350 ( 0.021 -0.207 -0.222) 0.304 17.645 ( -0.704 0.369 2.702) 2.817 17.685 ( 0.318 -1.227 1.406) 1.893 17.712 ( -0.250 0.628 -2.572) 2.660 17.740 ( 0.347 -0.473 -2.788) 2.849 17.870 ( 0.341 1.714 0.711) 1.887 17.883 ( 0.546 1.790 -0.537) 1.947 17.934 ( -0.090 -0.700 0.545) 0.892 17.948 ( -0.436 -0.927 -0.758) 1.274 18.059 ( 1.135 1.022 1.391) 2.066 18.068 ( 0.611 0.708 0.802) 1.232 18.093 ( -0.349 -0.613 1.013) 1.235 18.105 ( -0.237 0.753 -0.830) 1.146 18.133 ( -0.196 -0.460 -0.674) 0.839 18.140 ( 0.040 -0.519 -1.053) 1.175 27.535 ( -0.003 -0.447 0.971) 1.069 27.541 ( -0.087 -0.625 0.365) 0.729 27.612 ( 0.242 1.116 0.652) 1.315 27.623 ( 0.119 1.369 -0.532) 1.473 27.696 ( 0.633 -0.038 0.122) 0.646 27.718 ( -0.898 -1.243 -2.061) 2.569 28.897 ( -0.098 1.844 -0.036) 1.847 28.899 ( -0.782 2.249 -0.178) 2.388 28.992 ( 1.881 1.128 1.036) 2.426 29.034 ( 3.870 2.181 -3.310) 5.540 29.102 ( -1.764 -3.845 3.640) 5.581 29.200 ( -3.095 -5.054 -6.462) 8.768 30.317 ( -1.288 1.031 9.233) 9.379 30.358 ( 0.921 -0.145 4.226) 4.328 30.414 ( 0.248 -2.349 -1.237) 2.666 30.511 ( -0.290 2.608 -7.738) 8.171 33.487 ( -0.133 -0.531 6.311) 6.334 33.503 ( -1.138 -1.994 4.873) 5.386 35.982 ( -0.593 0.151 2.108) 2.195 36.016 ( 0.606 -1.345 -1.165) 1.880 36.208 ( 2.746 3.880 3.348) 5.814 36.265 ( -1.128 3.303 -2.640) 4.376 36.363 ( 0.855 -2.031 1.555) 2.696 36.513 ( -1.823 -2.846 -11.033) 11.539 ======================= Grid point 182 (39/40) ======================= q-point: (-0.50 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( 1.196 2.996 11.316) 11.767 1.611 ( 2.025 -7.188 0.111) 7.469 1.644 ( 5.947 -1.022 2.287) 6.453 1.750 ( -0.495 3.066 -5.457) 6.278 2.205 ( 0.440 -0.470 4.994) 5.035 2.230 ( -1.747 1.070 5.232) 5.618 2.375 ( -0.040 2.418 4.386) 5.009 2.413 ( -5.807 6.414 -1.035) 8.714 2.607 ( -2.194 -0.963 -1.656) 2.912 2.694 ( 0.671 -4.961 -8.233) 9.636 3.199 ( -2.331 1.312 7.911) 8.351 3.250 ( -4.356 -0.242 9.876) 10.797 3.291 ( -1.430 0.188 -2.159) 2.596 3.362 ( 0.895 -0.740 -1.254) 1.709 3.432 ( -0.563 -1.641 -2.986) 3.453 3.528 ( 1.833 -1.115 -1.973) 2.915 3.536 ( -4.931 -0.189 -5.116) 7.108 3.550 ( 3.320 -1.208 -4.144) 5.446 3.641 ( 0.939 0.621 7.147) 7.235 3.697 ( 1.533 0.052 0.506) 1.615 3.911 ( -0.845 2.362 5.766) 6.288 4.042 ( 2.035 -1.876 -3.044) 4.114 4.156 ( -1.091 -0.897 0.213) 1.428 4.194 ( 0.786 0.367 5.237) 5.308 4.211 ( 2.617 1.231 -1.701) 3.355 4.312 ( 1.725 0.103 -2.391) 2.950 4.492 ( -2.152 -0.737 -2.562) 3.426 4.520 ( 0.224 -1.100 -3.551) 3.724 4.692 ( -0.155 -0.067 0.815) 0.832 4.712 ( -2.378 0.377 -1.748) 2.975 4.826 ( 3.177 2.257 1.519) 4.183 4.886 ( 4.136 0.911 -4.465) 6.154 4.950 ( -0.456 0.765 7.329) 7.383 5.084 ( 1.769 -1.018 -5.738) 6.091 5.248 ( -2.475 -0.198 2.051) 3.221 5.300 ( -1.339 -1.294 -3.147) 3.657 5.505 ( 2.432 0.687 7.175) 7.607 5.682 ( 1.964 0.666 -9.685) 9.904 5.825 ( -1.318 0.117 3.104) 3.374 5.839 ( -1.717 -0.675 2.851) 3.396 5.976 ( -0.781 -0.467 0.154) 0.923 6.030 ( 1.726 0.259 -3.965) 4.332 12.852 ( -0.090 0.125 0.963) 0.975 12.855 ( -0.066 -0.024 0.669) 0.672 12.862 ( 0.127 -0.105 3.168) 3.172 12.921 ( -0.178 -0.072 -2.374) 2.382 12.968 ( -1.061 0.529 -0.402) 1.252 12.976 ( -1.140 -0.207 -1.075) 1.580 13.080 ( 1.393 -0.584 0.733) 1.679 13.106 ( 1.033 -0.362 -1.591) 1.932 13.132 ( -0.289 0.649 0.953) 1.189 13.151 ( -0.272 0.293 -0.404) 0.568 13.179 ( 0.176 -0.046 0.120) 0.218 13.194 ( 0.383 -0.188 -1.053) 1.136 17.241 ( 1.180 -0.027 0.341) 1.228 17.252 ( 1.024 0.125 -0.750) 1.275 17.348 ( 0.121 -0.130 -0.076) 0.193 17.349 ( 0.082 -0.075 -0.106) 0.153 17.644 ( -0.020 0.787 2.731) 2.842 17.686 ( 0.960 -0.878 1.324) 1.856 17.712 ( -0.433 0.520 -2.539) 2.628 17.741 ( 0.240 -0.528 -2.761) 2.821 17.873 ( -1.528 0.529 0.641) 1.739 17.883 ( -1.806 0.396 -0.284) 1.871 17.937 ( 0.350 -0.487 0.025) 0.600 17.942 ( 1.150 0.194 -0.464) 1.255 18.055 ( -1.355 -0.245 1.321) 1.909 18.068 ( -1.299 -0.354 0.224) 1.365 18.090 ( 0.614 0.355 1.769) 1.906 18.123 ( -0.077 -0.549 0.078) 0.560 18.126 ( 0.569 0.738 -1.703) 1.942 18.136 ( 0.308 -0.378 -1.002) 1.114 27.535 ( 0.368 -0.204 1.020) 1.103 27.541 ( 0.614 -0.258 0.317) 0.738 27.612 ( -1.026 0.317 0.578) 1.220 27.622 ( -1.324 0.620 -0.446) 1.529 27.696 ( -0.276 -0.565 0.107) 0.637 27.718 ( 1.529 0.150 -2.058) 2.568 28.888 ( -1.691 1.268 0.783) 2.254 28.912 ( -1.240 1.687 -1.508) 2.580 28.987 ( -1.988 -1.231 1.543) 2.802 29.032 ( -3.884 -2.121 -3.129) 5.420 29.104 ( 4.184 -0.450 3.533) 5.495 29.202 ( 5.927 0.080 -6.534) 8.822 30.313 ( -0.465 1.448 8.752) 8.883 30.368 ( 0.081 -0.725 5.547) 5.595 30.404 ( 1.400 -1.183 -2.081) 2.773 30.514 ( -1.821 1.395 -7.735) 8.068 33.486 ( 0.571 -0.108 6.457) 6.483 33.504 ( 2.250 -0.054 4.731) 5.239 35.980 ( 0.033 0.544 2.288) 2.352 36.020 ( 1.133 -1.204 -1.597) 2.299 36.202 ( -4.878 -0.043 3.900) 6.246 36.272 ( -2.355 2.342 -3.331) 4.704 36.361 ( 1.397 -1.808 1.944) 3.000 36.513 ( 3.375 0.150 -11.031) 11.536 ======================= Grid point 187 (40/40) ======================= q-point: ( 0.33 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.532 ( 0.000 -0.000 11.162) 11.162 1.544 ( -1.076 -2.153 1.241) 2.708 1.544 ( 1.076 2.153 1.241) 2.708 1.765 ( -0.000 -0.000 -10.786) 10.786 2.222 ( -0.863 -1.726 9.322) 9.519 2.222 ( 0.863 1.726 9.322) 9.519 2.409 ( 0.000 -0.000 8.849) 8.849 2.591 ( -0.000 -0.000 -7.947) 7.947 2.599 ( -2.320 -4.640 -6.083) 7.994 2.599 ( 2.320 4.640 -6.083) 7.994 3.261 ( 0.000 -0.000 9.556) 9.556 3.297 ( 0.000 -0.000 13.329) 13.329 3.313 ( -0.392 -0.784 -2.398) 2.554 3.313 ( 0.392 0.784 -2.398) 2.554 3.425 ( -0.000 -0.000 -4.515) 4.515 3.491 ( -0.740 -1.480 -3.265) 3.661 3.491 ( 0.740 1.480 -3.265) 3.661 3.634 ( 0.000 0.000 -14.185) 14.185 3.641 ( -0.351 -0.703 7.530) 7.571 3.641 ( 0.351 0.703 7.530) 7.571 3.973 ( -1.400 -2.800 5.745) 6.543 3.973 ( 1.400 2.800 5.745) 6.543 4.173 ( 0.000 -0.000 3.225) 3.225 4.181 ( -0.924 -1.849 -4.167) 4.651 4.181 ( 0.924 1.849 -4.167) 4.651 4.296 ( -0.000 -0.000 -7.658) 7.658 4.508 ( -0.076 -0.152 -0.284) 0.331 4.508 ( 0.076 0.152 -0.284) 0.331 4.723 ( -0.693 -1.386 0.098) 1.553 4.723 ( 0.693 1.386 0.098) 1.553 4.828 ( -0.869 -1.738 -1.903) 2.720 4.828 ( 0.869 1.738 -1.903) 2.720 4.962 ( -0.000 -0.000 6.770) 6.770 5.064 ( 0.000 -0.000 -2.544) 2.544 5.286 ( -0.620 -1.241 -0.529) 1.485 5.286 ( 0.620 1.241 -0.529) 1.485 5.486 ( -0.000 -0.000 5.534) 5.534 5.669 ( -0.000 -0.000 -11.567) 11.567 5.844 ( -0.350 -0.700 3.810) 3.890 5.844 ( 0.350 0.700 3.810) 3.890 5.997 ( -0.724 -1.449 -2.141) 2.684 5.997 ( 0.724 1.449 -2.141) 2.684 12.855 ( -0.020 -0.039 0.549) 0.550 12.855 ( 0.020 0.039 0.549) 0.550 12.858 ( -0.000 0.000 3.763) 3.763 12.922 ( 0.000 -0.000 -2.417) 2.417 12.986 ( -0.078 -0.155 -0.674) 0.696 12.986 ( 0.078 0.155 -0.674) 0.696 13.061 ( -0.000 -0.000 0.728) 0.728 13.091 ( -0.000 -0.000 -2.059) 2.059 13.147 ( -0.299 -0.598 1.008) 1.210 13.147 ( 0.299 0.598 1.008) 1.210 13.184 ( -0.256 -0.512 -1.025) 1.174 13.184 ( 0.256 0.512 -1.025) 1.174 17.229 ( -0.000 -0.000 0.378) 0.378 17.243 ( -0.000 -0.000 -0.935) 0.935 17.347 ( -0.023 -0.046 -0.036) 0.063 17.347 ( 0.023 0.046 -0.036) 0.063 17.660 ( -0.476 -0.951 2.010) 2.274 17.660 ( 0.476 0.951 2.010) 2.274 17.727 ( -0.343 -0.685 -2.760) 2.865 17.727 ( 0.343 0.685 -2.760) 2.865 17.894 ( -0.000 -0.000 0.968) 0.968 17.913 ( -0.000 -0.000 -0.851) 0.851 17.926 ( -0.104 -0.208 0.001) 0.233 17.926 ( 0.104 0.208 0.001) 0.233 18.075 ( -0.154 -0.307 1.455) 1.495 18.075 ( 0.154 0.307 1.455) 1.495 18.085 ( 0.000 0.000 1.699) 1.699 18.120 ( 0.000 0.000 -1.785) 1.785 18.126 ( -0.180 -0.360 -1.055) 1.129 18.126 ( 0.180 0.360 -1.055) 1.129 27.531 ( -0.075 -0.150 0.670) 0.691 27.531 ( 0.075 0.150 0.670) 0.691 27.626 ( -0.000 -0.000 0.912) 0.912 27.643 ( -0.000 -0.000 -0.889) 0.889 27.697 ( -0.205 -0.410 -0.901) 1.010 27.697 ( 0.205 0.410 -0.901) 1.010 28.920 ( -0.000 -0.000 0.935) 0.935 28.946 ( 0.000 -0.000 -1.711) 1.711 29.019 ( -1.233 -2.465 2.159) 3.501 29.019 ( 1.233 2.465 2.159) 3.501 29.101 ( -1.786 -3.572 -4.435) 5.968 29.101 ( 1.786 3.572 -4.435) 5.968 30.335 ( 0.000 -0.000 11.802) 11.802 30.370 ( -0.606 -1.212 1.033) 1.704 30.370 ( 0.606 1.212 1.033) 1.704 30.541 ( -0.000 -0.000 -9.352) 9.352 33.480 ( -0.029 -0.057 5.785) 5.785 33.480 ( 0.029 0.057 5.785) 5.785 35.992 ( -0.411 -0.822 0.675) 1.140 35.992 ( 0.411 0.822 0.675) 1.140 36.264 ( -0.000 -0.000 9.454) 9.454 36.320 ( -0.606 -1.212 -3.431) 3.689 36.320 ( 0.606 1.212 -3.431) 3.689 36.472 ( -0.000 -0.000 -11.944) 11.944 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/31104 10.0 11.432 11.432 25.557 0.000 -0.000 0.000 3/31104 20.0 3.889 3.889 11.057 0.000 -0.000 0.000 3/31104 30.0 2.155 2.155 6.174 0.000 -0.000 0.000 3/31104 40.0 1.432 1.432 4.153 0.000 -0.000 0.000 3/31104 50.0 1.066 1.066 3.125 0.000 -0.000 0.000 3/31104 60.0 0.853 0.853 2.520 0.000 -0.000 0.000 3/31104 70.0 0.715 0.715 2.123 0.000 -0.000 0.000 3/31104 80.0 0.618 0.618 1.841 0.000 -0.000 0.000 3/31104 90.0 0.546 0.546 1.630 0.000 -0.000 0.000 3/31104 100.0 0.490 0.490 1.465 0.000 -0.000 0.000 3/31104 110.0 0.445 0.445 1.333 0.000 -0.000 0.000 3/31104 120.0 0.408 0.408 1.223 0.000 -0.000 0.000 3/31104 130.0 0.377 0.377 1.131 0.000 -0.000 0.000 3/31104 140.0 0.351 0.351 1.052 0.000 -0.000 0.000 3/31104 150.0 0.328 0.328 0.985 0.000 -0.000 0.000 3/31104 160.0 0.308 0.308 0.926 0.000 -0.000 0.000 3/31104 170.0 0.291 0.291 0.874 0.000 -0.000 0.000 3/31104 180.0 0.276 0.276 0.828 0.000 -0.000 0.000 3/31104 190.0 0.262 0.262 0.787 0.000 -0.000 0.000 3/31104 200.0 0.250 0.250 0.751 0.000 -0.000 0.000 3/31104 210.0 0.239 0.239 0.718 0.000 -0.000 0.000 3/31104 220.0 0.229 0.229 0.689 0.000 -0.000 0.000 3/31104 230.0 0.220 0.220 0.662 0.000 -0.000 0.000 3/31104 240.0 0.212 0.212 0.638 0.000 -0.000 0.000 3/31104 250.0 0.204 0.204 0.616 0.000 -0.000 0.000 3/31104 260.0 0.198 0.198 0.596 0.000 -0.000 0.000 3/31104 270.0 0.191 0.191 0.578 0.000 -0.000 0.000 3/31104 280.0 0.185 0.185 0.561 0.000 -0.000 0.000 3/31104 290.0 0.180 0.180 0.545 0.000 -0.000 0.000 3/31104 300.0 0.175 0.175 0.531 0.000 -0.000 0.000 3/31104 310.0 0.170 0.170 0.517 0.000 -0.000 0.000 3/31104 320.0 0.166 0.166 0.505 0.000 -0.000 0.000 3/31104 330.0 0.162 0.162 0.493 0.000 -0.000 0.000 3/31104 340.0 0.158 0.158 0.482 0.000 -0.000 0.000 3/31104 350.0 0.155 0.155 0.472 0.000 -0.000 0.000 3/31104 360.0 0.151 0.151 0.463 0.000 -0.000 0.000 3/31104 370.0 0.148 0.148 0.454 0.000 -0.000 0.000 3/31104 380.0 0.145 0.145 0.445 0.000 -0.000 0.000 3/31104 390.0 0.142 0.142 0.437 0.000 -0.000 0.000 3/31104 400.0 0.139 0.139 0.429 0.000 -0.000 0.000 3/31104 410.0 0.137 0.137 0.422 0.000 -0.000 0.000 3/31104 420.0 0.134 0.134 0.415 0.000 -0.000 0.000 3/31104 430.0 0.132 0.132 0.408 0.000 -0.000 0.000 3/31104 440.0 0.130 0.130 0.402 0.000 -0.000 0.000 3/31104 450.0 0.127 0.127 0.395 0.000 -0.000 0.000 3/31104 460.0 0.125 0.125 0.390 0.000 -0.000 0.000 3/31104 470.0 0.123 0.123 0.384 0.000 -0.000 0.000 3/31104 480.0 0.121 0.121 0.378 0.000 -0.000 0.000 3/31104 490.0 0.119 0.119 0.373 0.000 -0.000 0.000 3/31104 500.0 0.117 0.117 0.368 0.000 -0.000 0.000 3/31104 510.0 0.116 0.116 0.363 0.000 -0.000 0.000 3/31104 520.0 0.114 0.114 0.358 0.000 -0.000 0.000 3/31104 530.0 0.112 0.112 0.353 0.000 -0.000 0.000 3/31104 540.0 0.111 0.111 0.349 0.000 -0.000 0.000 3/31104 550.0 0.109 0.109 0.345 0.000 -0.000 0.000 3/31104 560.0 0.108 0.108 0.340 0.000 -0.000 0.000 3/31104 570.0 0.106 0.106 0.336 0.000 -0.000 0.000 3/31104 580.0 0.105 0.105 0.332 0.000 -0.000 0.000 3/31104 590.0 0.103 0.103 0.328 0.000 -0.000 0.000 3/31104 600.0 0.102 0.102 0.324 0.000 -0.000 0.000 3/31104 610.0 0.101 0.101 0.321 0.000 -0.000 0.000 3/31104 620.0 0.099 0.099 0.317 0.000 -0.000 0.000 3/31104 630.0 0.098 0.098 0.313 0.000 -0.000 0.000 3/31104 640.0 0.097 0.097 0.310 0.000 -0.000 0.000 3/31104 650.0 0.096 0.096 0.306 0.000 -0.000 0.000 3/31104 660.0 0.095 0.095 0.303 0.000 -0.000 0.000 3/31104 670.0 0.093 0.093 0.300 0.000 -0.000 0.000 3/31104 680.0 0.092 0.092 0.297 0.000 -0.000 0.000 3/31104 690.0 0.091 0.091 0.294 0.000 -0.000 0.000 3/31104 700.0 0.090 0.090 0.291 0.000 -0.000 0.000 3/31104 710.0 0.089 0.089 0.288 0.000 -0.000 0.000 3/31104 720.0 0.088 0.088 0.285 0.000 -0.000 0.000 3/31104 730.0 0.087 0.087 0.282 0.000 -0.000 0.000 3/31104 740.0 0.086 0.086 0.279 0.000 -0.000 0.000 3/31104 750.0 0.085 0.085 0.276 0.000 -0.000 0.000 3/31104 760.0 0.084 0.084 0.273 0.000 -0.000 0.000 3/31104 770.0 0.084 0.084 0.271 0.000 -0.000 0.000 3/31104 780.0 0.083 0.083 0.268 0.000 -0.000 0.000 3/31104 790.0 0.082 0.082 0.266 0.000 -0.000 0.000 3/31104 800.0 0.081 0.081 0.263 0.000 -0.000 0.000 3/31104 810.0 0.080 0.080 0.261 0.000 -0.000 0.000 3/31104 820.0 0.079 0.079 0.258 0.000 -0.000 0.000 3/31104 830.0 0.079 0.079 0.256 0.000 -0.000 0.000 3/31104 840.0 0.078 0.078 0.254 0.000 -0.000 0.000 3/31104 850.0 0.077 0.077 0.251 0.000 -0.000 0.000 3/31104 860.0 0.076 0.076 0.249 0.000 -0.000 0.000 3/31104 870.0 0.076 0.076 0.247 0.000 -0.000 0.000 3/31104 880.0 0.075 0.075 0.245 0.000 -0.000 0.000 3/31104 890.0 0.074 0.074 0.243 0.000 -0.000 0.000 3/31104 900.0 0.073 0.073 0.240 0.000 -0.000 0.000 3/31104 910.0 0.073 0.073 0.238 0.000 -0.000 0.000 3/31104 920.0 0.072 0.072 0.236 0.000 -0.000 0.000 3/31104 930.0 0.071 0.071 0.234 0.000 -0.000 0.000 3/31104 940.0 0.071 0.071 0.232 0.000 -0.000 0.000 3/31104 950.0 0.070 0.070 0.230 0.000 -0.000 0.000 3/31104 960.0 0.070 0.070 0.229 0.000 -0.000 0.000 3/31104 970.0 0.069 0.069 0.227 0.000 -0.000 0.000 3/31104 980.0 0.068 0.068 0.225 0.000 -0.000 0.000 3/31104 990.0 0.068 0.068 0.223 0.000 -0.000 0.000 3/31104 1000.0 0.067 0.067 0.221 0.000 -0.000 0.000 3/31104 Thermal conductivity related properties were written into "kappa-m669.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 02:43:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|