----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:08:49]------------------------- 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: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.912851245000000 2.912851245000000 5.290552860000000 b 2.912851245000000 -2.912851245000000 5.290552860000000 c 2.912851245000000 2.912851245000000 -5.290552860000000 Atomic positions (fractional): *1 F 0.46308428274351 0.96308428274351 0.16142073762428 18.998 2 F 0.19833645488077 0.69833645488077 0.16142073762428 18.998 3 F 0.53691571725649 0.03691571725649 0.83857926237572 18.998 4 F 0.03691571725649 0.19833645488077 0.50000000000000 18.998 5 F 0.80166354511923 0.30166354511923 0.83857926237572 18.998 6 F 0.30166354511923 0.46308428274351 0.50000000000000 18.998 7 F 0.96308428274351 0.80166354511923 0.50000000000000 18.998 8 F 0.69833645488077 0.53691571725649 0.50000000000000 18.998 *9 Sr 0.25000000000000 0.25000000000000 0.00000000000000 87.620 10 Sr 0.75000000000000 0.75000000000000 0.00000000000000 87.620 *11 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 12 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.825702489999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.825702489999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.581105720000000 Atomic positions (fractional): *1 F 0.83071036881214 0.33071036881214 0.13237391393137 18.998 > 1 2 F 0.33071036881214 0.83071036881214 0.36762608606863 18.998 > 2 3 F 0.66928963118786 0.16928963118786 0.36762608606863 18.998 > 3 4 F 0.83071036881214 0.66928963118786 0.36762608606863 18.998 > 4 5 F 0.16928963118786 0.66928963118786 0.13237391393137 18.998 > 5 6 F 0.33071036881214 0.16928963118786 0.13237391393137 18.998 > 6 7 F 0.66928963118786 0.83071036881214 0.13237391393137 18.998 > 7 8 F 0.16928963118786 0.33071036881214 0.36762608606863 18.998 > 8 9 F 0.33071036881214 0.83071036881214 0.63237391393137 18.998 > 1 10 F 0.83071036881214 0.33071036881214 0.86762608606863 18.998 > 2 11 F 0.16928963118786 0.66928963118786 0.86762608606863 18.998 > 3 12 F 0.33071036881214 0.16928963118786 0.86762608606863 18.998 > 4 13 F 0.66928963118786 0.16928963118786 0.63237391393137 18.998 > 5 14 F 0.83071036881214 0.66928963118786 0.63237391393137 18.998 > 6 15 F 0.16928963118786 0.33071036881214 0.63237391393137 18.998 > 7 16 F 0.66928963118786 0.83071036881214 0.86762608606863 18.998 > 8 *17 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 9 18 Sr 0.50000000000000 0.50000000000000 0.25000000000000 87.620 > 10 19 Sr 0.50000000000000 0.50000000000000 0.75000000000000 87.620 > 9 20 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 10 *21 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 > 11 22 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 12 23 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 11 24 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.651404979999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.651404979999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.581105720000000 Atomic positions (fractional): *1 F 0.41535518440607 0.16535518440607 0.13237391393137 18.998 > 1 2 F 0.91535518440607 0.16535518440607 0.13237391393137 18.998 > 1 3 F 0.41535518440607 0.66535518440607 0.13237391393137 18.998 > 1 4 F 0.91535518440607 0.66535518440607 0.13237391393137 18.998 > 1 5 F 0.16535518440607 0.41535518440607 0.36762608606863 18.998 > 2 6 F 0.66535518440607 0.41535518440607 0.36762608606863 18.998 > 2 7 F 0.16535518440607 0.91535518440607 0.36762608606863 18.998 > 2 8 F 0.66535518440607 0.91535518440607 0.36762608606863 18.998 > 2 9 F 0.33464481559393 0.08464481559393 0.36762608606863 18.998 > 3 10 F 0.83464481559393 0.08464481559393 0.36762608606863 18.998 > 3 11 F 0.33464481559393 0.58464481559393 0.36762608606863 18.998 > 3 12 F 0.83464481559393 0.58464481559393 0.36762608606863 18.998 > 3 13 F 0.41535518440607 0.33464481559393 0.36762608606863 18.998 > 4 14 F 0.91535518440607 0.33464481559393 0.36762608606863 18.998 > 4 15 F 0.41535518440607 0.83464481559393 0.36762608606863 18.998 > 4 16 F 0.91535518440607 0.83464481559393 0.36762608606863 18.998 > 4 17 F 0.08464481559393 0.33464481559393 0.13237391393137 18.998 > 5 18 F 0.58464481559393 0.33464481559393 0.13237391393137 18.998 > 5 19 F 0.08464481559393 0.83464481559393 0.13237391393137 18.998 > 5 20 F 0.58464481559393 0.83464481559393 0.13237391393137 18.998 > 5 21 F 0.16535518440607 0.08464481559393 0.13237391393137 18.998 > 6 22 F 0.66535518440607 0.08464481559393 0.13237391393137 18.998 > 6 23 F 0.16535518440607 0.58464481559393 0.13237391393137 18.998 > 6 24 F 0.66535518440607 0.58464481559393 0.13237391393137 18.998 > 6 25 F 0.33464481559393 0.41535518440607 0.13237391393137 18.998 > 7 26 F 0.83464481559393 0.41535518440607 0.13237391393137 18.998 > 7 27 F 0.33464481559393 0.91535518440607 0.13237391393137 18.998 > 7 28 F 0.83464481559393 0.91535518440607 0.13237391393137 18.998 > 7 29 F 0.08464481559393 0.16535518440607 0.36762608606863 18.998 > 8 30 F 0.58464481559393 0.16535518440607 0.36762608606863 18.998 > 8 31 F 0.08464481559393 0.66535518440607 0.36762608606863 18.998 > 8 32 F 0.58464481559393 0.66535518440607 0.36762608606863 18.998 > 8 33 F 0.16535518440607 0.41535518440607 0.63237391393137 18.998 > 1 34 F 0.66535518440607 0.41535518440607 0.63237391393137 18.998 > 1 35 F 0.16535518440607 0.91535518440607 0.63237391393137 18.998 > 1 36 F 0.66535518440607 0.91535518440607 0.63237391393137 18.998 > 1 37 F 0.41535518440607 0.16535518440607 0.86762608606863 18.998 > 2 38 F 0.91535518440607 0.16535518440607 0.86762608606863 18.998 > 2 39 F 0.41535518440607 0.66535518440607 0.86762608606863 18.998 > 2 40 F 0.91535518440607 0.66535518440607 0.86762608606863 18.998 > 2 41 F 0.08464481559393 0.33464481559393 0.86762608606863 18.998 > 3 42 F 0.58464481559393 0.33464481559393 0.86762608606863 18.998 > 3 43 F 0.08464481559393 0.83464481559393 0.86762608606863 18.998 > 3 44 F 0.58464481559393 0.83464481559393 0.86762608606863 18.998 > 3 45 F 0.16535518440607 0.08464481559393 0.86762608606863 18.998 > 4 46 F 0.66535518440607 0.08464481559393 0.86762608606863 18.998 > 4 47 F 0.16535518440607 0.58464481559393 0.86762608606863 18.998 > 4 48 F 0.66535518440607 0.58464481559393 0.86762608606863 18.998 > 4 49 F 0.33464481559393 0.08464481559393 0.63237391393137 18.998 > 5 50 F 0.83464481559393 0.08464481559393 0.63237391393137 18.998 > 5 51 F 0.33464481559393 0.58464481559393 0.63237391393137 18.998 > 5 52 F 0.83464481559393 0.58464481559393 0.63237391393137 18.998 > 5 53 F 0.41535518440607 0.33464481559393 0.63237391393137 18.998 > 6 54 F 0.91535518440607 0.33464481559393 0.63237391393137 18.998 > 6 55 F 0.41535518440607 0.83464481559393 0.63237391393137 18.998 > 6 56 F 0.91535518440607 0.83464481559393 0.63237391393137 18.998 > 6 57 F 0.08464481559393 0.16535518440607 0.63237391393137 18.998 > 7 58 F 0.58464481559393 0.16535518440607 0.63237391393137 18.998 > 7 59 F 0.08464481559393 0.66535518440607 0.63237391393137 18.998 > 7 60 F 0.58464481559393 0.66535518440607 0.63237391393137 18.998 > 7 61 F 0.33464481559393 0.41535518440607 0.86762608606863 18.998 > 8 62 F 0.83464481559393 0.41535518440607 0.86762608606863 18.998 > 8 63 F 0.33464481559393 0.91535518440607 0.86762608606863 18.998 > 8 64 F 0.83464481559393 0.91535518440607 0.86762608606863 18.998 > 8 *65 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 9 66 Sr 0.50000000000000 0.00000000000000 0.25000000000000 87.620 > 9 67 Sr 0.00000000000000 0.50000000000000 0.25000000000000 87.620 > 9 68 Sr 0.50000000000000 0.50000000000000 0.25000000000000 87.620 > 9 69 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 > 10 70 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 10 71 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 10 72 Sr 0.75000000000000 0.75000000000000 0.25000000000000 87.620 > 10 73 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 9 74 Sr 0.75000000000000 0.25000000000000 0.75000000000000 87.620 > 9 75 Sr 0.25000000000000 0.75000000000000 0.75000000000000 87.620 > 9 76 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 9 77 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 10 78 Sr 0.50000000000000 0.00000000000000 0.75000000000000 87.620 > 10 79 Sr 0.00000000000000 0.50000000000000 0.75000000000000 87.620 > 10 80 Sr 0.50000000000000 0.50000000000000 0.75000000000000 87.620 > 10 *81 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 11 82 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 11 83 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 11 84 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 11 85 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 12 86 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 12 87 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 12 88 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 12 89 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 11 90 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 11 91 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 11 92 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 11 93 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 12 94 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 12 95 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 12 96 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7729081 0.0000000 0.0000000 0.0000000 2.7729081 0.0000000 0.0000000 0.0000000 2.9600434 -------------------------- Born effective charges -------------------------- 1 F -1.0146753 -0.1598734 0.4286891 -0.1598734 -1.0146753 0.4286891 0.4083585 0.4083585 -1.2196728 2 F -1.0146753 -0.1598734 -0.4286891 -0.1598734 -1.0146753 -0.4286891 -0.4083585 -0.4083585 -1.2196728 3 F -1.0146753 -0.1598734 0.4286891 -0.1598734 -1.0146753 0.4286891 0.4083585 0.4083585 -1.2196728 4 F -1.0146753 0.1598734 -0.4286891 0.1598734 -1.0146753 0.4286891 -0.4083585 0.4083585 -1.2196728 5 F -1.0146753 -0.1598734 -0.4286891 -0.1598734 -1.0146753 -0.4286891 -0.4083585 -0.4083585 -1.2196728 6 F -1.0146753 0.1598734 0.4286891 0.1598734 -1.0146753 -0.4286891 0.4083585 -0.4083585 -1.2196728 7 F -1.0146753 0.1598734 -0.4286891 0.1598734 -1.0146753 0.4286891 -0.4083585 0.4083585 -1.2196728 8 F -1.0146753 0.1598734 0.4286891 0.1598734 -1.0146753 -0.4286891 0.4083585 -0.4083585 -1.2196728 9 Sr 2.6691238 0.0000000 0.0000000 0.0000000 2.6691238 0.0000000 0.0000000 0.0000000 2.6616904 10 Sr 2.6691238 0.0000000 0.0000000 0.0000000 2.6691238 0.0000000 0.0000000 0.0000000 2.6616904 11 Pd 1.3895773 0.8453873 0.0000000 0.8453873 1.3895773 0.0000000 0.0000000 0.0000000 2.2170006 12 Pd 1.3895773 -0.8453873 0.0000000 -0.8453873 1.3895773 0.0000000 0.0000000 0.0000000 2.2170006 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 6624/6624 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 405 Number of blocks in projector: 405 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 109 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 85 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 73 Use standard eigh solver. Tree of FC basis block matrices: - (405, 395), data: False |-- (73, 70), data: True |-- (85, 83), data: True |-- (109, 106), data: True |-- (138, 136), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 160 - Time: 0.269 Solver_block: 160 / 160 - Time: 0.180 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.457 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 6624/6624 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 405 Number of blocks in projector: 405 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 109 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 85 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 73 Use standard eigh solver. Tree of FC basis block matrices: - (405, 395), data: False |-- (73, 70), data: True |-- (85, 83), data: True |-- (109, 106), data: True |-- (138, 136), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:08:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:08:55]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.912851245000000 2.912851245000000 5.290552860000000 b 2.912851245000000 -2.912851245000000 5.290552860000000 c 2.912851245000000 2.912851245000000 -5.290552860000000 Atomic positions (fractional): 1 F 0.46308428274351 0.96308428274351 0.16142073762428 18.998 2 F 0.19833645488077 0.69833645488077 0.16142073762428 18.998 3 F 0.53691571725649 0.03691571725649 0.83857926237572 18.998 4 F 0.03691571725649 0.19833645488077 0.50000000000000 18.998 5 F 0.80166354511923 0.30166354511923 0.83857926237572 18.998 6 F 0.30166354511923 0.46308428274351 0.50000000000000 18.998 7 F 0.96308428274351 0.80166354511923 0.50000000000000 18.998 8 F 0.69833645488077 0.53691571725649 0.50000000000000 18.998 9 Sr 0.25000000000000 0.25000000000000 0.00000000000000 87.620 10 Sr 0.75000000000000 0.75000000000000 0.00000000000000 87.620 11 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 12 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.651404979999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.651404979999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.581105720000000 Atomic positions (fractional): 1 F 0.41535518440607 0.16535518440607 0.13237391393137 18.998 > 1 2 F 0.91535518440607 0.16535518440607 0.13237391393137 18.998 > 1 3 F 0.41535518440607 0.66535518440607 0.13237391393137 18.998 > 1 4 F 0.91535518440607 0.66535518440607 0.13237391393137 18.998 > 1 5 F 0.16535518440607 0.41535518440607 0.36762608606863 18.998 > 5 6 F 0.66535518440607 0.41535518440607 0.36762608606863 18.998 > 5 7 F 0.16535518440607 0.91535518440607 0.36762608606863 18.998 > 5 8 F 0.66535518440607 0.91535518440607 0.36762608606863 18.998 > 5 9 F 0.33464481559393 0.08464481559393 0.36762608606863 18.998 > 9 10 F 0.83464481559393 0.08464481559393 0.36762608606863 18.998 > 9 11 F 0.33464481559393 0.58464481559393 0.36762608606863 18.998 > 9 12 F 0.83464481559393 0.58464481559393 0.36762608606863 18.998 > 9 13 F 0.41535518440607 0.33464481559393 0.36762608606863 18.998 > 13 14 F 0.91535518440607 0.33464481559393 0.36762608606863 18.998 > 13 15 F 0.41535518440607 0.83464481559393 0.36762608606863 18.998 > 13 16 F 0.91535518440607 0.83464481559393 0.36762608606863 18.998 > 13 17 F 0.08464481559393 0.33464481559393 0.13237391393137 18.998 > 17 18 F 0.58464481559393 0.33464481559393 0.13237391393137 18.998 > 17 19 F 0.08464481559393 0.83464481559393 0.13237391393137 18.998 > 17 20 F 0.58464481559393 0.83464481559393 0.13237391393137 18.998 > 17 21 F 0.16535518440607 0.08464481559393 0.13237391393137 18.998 > 21 22 F 0.66535518440607 0.08464481559393 0.13237391393137 18.998 > 21 23 F 0.16535518440607 0.58464481559393 0.13237391393137 18.998 > 21 24 F 0.66535518440607 0.58464481559393 0.13237391393137 18.998 > 21 25 F 0.33464481559393 0.41535518440607 0.13237391393137 18.998 > 25 26 F 0.83464481559393 0.41535518440607 0.13237391393137 18.998 > 25 27 F 0.33464481559393 0.91535518440607 0.13237391393137 18.998 > 25 28 F 0.83464481559393 0.91535518440607 0.13237391393137 18.998 > 25 29 F 0.08464481559393 0.16535518440607 0.36762608606863 18.998 > 29 30 F 0.58464481559393 0.16535518440607 0.36762608606863 18.998 > 29 31 F 0.08464481559393 0.66535518440607 0.36762608606863 18.998 > 29 32 F 0.58464481559393 0.66535518440607 0.36762608606863 18.998 > 29 33 F 0.16535518440607 0.41535518440607 0.63237391393137 18.998 > 1 34 F 0.66535518440607 0.41535518440607 0.63237391393137 18.998 > 1 35 F 0.16535518440607 0.91535518440607 0.63237391393137 18.998 > 1 36 F 0.66535518440607 0.91535518440607 0.63237391393137 18.998 > 1 37 F 0.41535518440607 0.16535518440607 0.86762608606863 18.998 > 5 38 F 0.91535518440607 0.16535518440607 0.86762608606863 18.998 > 5 39 F 0.41535518440607 0.66535518440607 0.86762608606863 18.998 > 5 40 F 0.91535518440607 0.66535518440607 0.86762608606863 18.998 > 5 41 F 0.08464481559393 0.33464481559393 0.86762608606863 18.998 > 9 42 F 0.58464481559393 0.33464481559393 0.86762608606863 18.998 > 9 43 F 0.08464481559393 0.83464481559393 0.86762608606863 18.998 > 9 44 F 0.58464481559393 0.83464481559393 0.86762608606863 18.998 > 9 45 F 0.16535518440607 0.08464481559393 0.86762608606863 18.998 > 13 46 F 0.66535518440607 0.08464481559393 0.86762608606863 18.998 > 13 47 F 0.16535518440607 0.58464481559393 0.86762608606863 18.998 > 13 48 F 0.66535518440607 0.58464481559393 0.86762608606863 18.998 > 13 49 F 0.33464481559393 0.08464481559393 0.63237391393137 18.998 > 17 50 F 0.83464481559393 0.08464481559393 0.63237391393137 18.998 > 17 51 F 0.33464481559393 0.58464481559393 0.63237391393137 18.998 > 17 52 F 0.83464481559393 0.58464481559393 0.63237391393137 18.998 > 17 53 F 0.41535518440607 0.33464481559393 0.63237391393137 18.998 > 21 54 F 0.91535518440607 0.33464481559393 0.63237391393137 18.998 > 21 55 F 0.41535518440607 0.83464481559393 0.63237391393137 18.998 > 21 56 F 0.91535518440607 0.83464481559393 0.63237391393137 18.998 > 21 57 F 0.08464481559393 0.16535518440607 0.63237391393137 18.998 > 25 58 F 0.58464481559393 0.16535518440607 0.63237391393137 18.998 > 25 59 F 0.08464481559393 0.66535518440607 0.63237391393137 18.998 > 25 60 F 0.58464481559393 0.66535518440607 0.63237391393137 18.998 > 25 61 F 0.33464481559393 0.41535518440607 0.86762608606863 18.998 > 29 62 F 0.83464481559393 0.41535518440607 0.86762608606863 18.998 > 29 63 F 0.33464481559393 0.91535518440607 0.86762608606863 18.998 > 29 64 F 0.83464481559393 0.91535518440607 0.86762608606863 18.998 > 29 65 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 65 66 Sr 0.50000000000000 0.00000000000000 0.25000000000000 87.620 > 65 67 Sr 0.00000000000000 0.50000000000000 0.25000000000000 87.620 > 65 68 Sr 0.50000000000000 0.50000000000000 0.25000000000000 87.620 > 65 69 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 > 69 70 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 69 71 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 69 72 Sr 0.75000000000000 0.75000000000000 0.25000000000000 87.620 > 69 73 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 65 74 Sr 0.75000000000000 0.25000000000000 0.75000000000000 87.620 > 65 75 Sr 0.25000000000000 0.75000000000000 0.75000000000000 87.620 > 65 76 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 65 77 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 69 78 Sr 0.50000000000000 0.00000000000000 0.75000000000000 87.620 > 69 79 Sr 0.00000000000000 0.50000000000000 0.75000000000000 87.620 > 69 80 Sr 0.50000000000000 0.50000000000000 0.75000000000000 87.620 > 69 81 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 81 82 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 81 83 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 81 84 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 81 85 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 85 86 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 85 87 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 85 88 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 85 89 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 81 90 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 81 91 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 81 92 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 81 93 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 85 94 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 85 95 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 85 96 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7729081 0.0000000 0.0000000 0.0000000 2.7729081 0.0000000 0.0000000 0.0000000 2.9600434 -------------------------- Born effective charges -------------------------- 1 F -1.0146753 -0.1598734 0.4286891 -0.1598734 -1.0146753 0.4286891 0.4083585 0.4083585 -1.2196728 2 F -1.0146753 -0.1598734 -0.4286891 -0.1598734 -1.0146753 -0.4286891 -0.4083585 -0.4083585 -1.2196728 3 F -1.0146753 -0.1598734 0.4286891 -0.1598734 -1.0146753 0.4286891 0.4083585 0.4083585 -1.2196728 4 F -1.0146753 0.1598734 -0.4286891 0.1598734 -1.0146753 0.4286891 -0.4083585 0.4083585 -1.2196728 5 F -1.0146753 -0.1598734 -0.4286891 -0.1598734 -1.0146753 -0.4286891 -0.4083585 -0.4083585 -1.2196728 6 F -1.0146753 0.1598734 0.4286891 0.1598734 -1.0146753 -0.4286891 0.4083585 -0.4083585 -1.2196728 7 F -1.0146753 0.1598734 -0.4286891 0.1598734 -1.0146753 0.4286891 -0.4083585 0.4083585 -1.2196728 8 F -1.0146753 0.1598734 0.4286891 0.1598734 -1.0146753 -0.4286891 0.4083585 -0.4083585 -1.2196728 9 Sr 2.6691238 0.0000000 0.0000000 0.0000000 2.6691238 0.0000000 0.0000000 0.0000000 2.6616904 10 Sr 2.6691238 0.0000000 0.0000000 0.0000000 2.6691238 0.0000000 0.0000000 0.0000000 2.6616904 11 Pd 1.3895773 0.8453873 0.0000000 0.8453873 1.3895773 0.0000000 0.0000000 0.0000000 2.2170006 12 Pd 1.3895773 -0.8453873 0.0000000 -0.8453873 1.3895773 0.0000000 0.0000000 0.0000000 2.2170006 ---------------------------------------------------------------------------- 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[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:09:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:09:01]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.912851245000000 2.912851245000000 5.290552860000000 b 2.912851245000000 -2.912851245000000 5.290552860000000 c 2.912851245000000 2.912851245000000 -5.290552860000000 Atomic positions (fractional): 1 F 0.46308428274351 0.96308428274351 0.16142073762428 18.998 2 F 0.19833645488077 0.69833645488077 0.16142073762428 18.998 3 F 0.53691571725649 0.03691571725649 0.83857926237572 18.998 4 F 0.03691571725649 0.19833645488077 0.50000000000000 18.998 5 F 0.80166354511923 0.30166354511923 0.83857926237572 18.998 6 F 0.30166354511923 0.46308428274351 0.50000000000000 18.998 7 F 0.96308428274351 0.80166354511923 0.50000000000000 18.998 8 F 0.69833645488077 0.53691571725649 0.50000000000000 18.998 9 Sr 0.25000000000000 0.25000000000000 0.00000000000000 87.620 10 Sr 0.75000000000000 0.75000000000000 0.00000000000000 87.620 11 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 12 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.651404979999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.651404979999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.581105720000000 Atomic positions (fractional): 1 F 0.41535518440607 0.16535518440607 0.13237391393137 18.998 > 1 2 F 0.91535518440607 0.16535518440607 0.13237391393137 18.998 > 1 3 F 0.41535518440607 0.66535518440607 0.13237391393137 18.998 > 1 4 F 0.91535518440607 0.66535518440607 0.13237391393137 18.998 > 1 5 F 0.16535518440607 0.41535518440607 0.36762608606863 18.998 > 5 6 F 0.66535518440607 0.41535518440607 0.36762608606863 18.998 > 5 7 F 0.16535518440607 0.91535518440607 0.36762608606863 18.998 > 5 8 F 0.66535518440607 0.91535518440607 0.36762608606863 18.998 > 5 9 F 0.33464481559393 0.08464481559393 0.36762608606863 18.998 > 9 10 F 0.83464481559393 0.08464481559393 0.36762608606863 18.998 > 9 11 F 0.33464481559393 0.58464481559393 0.36762608606863 18.998 > 9 12 F 0.83464481559393 0.58464481559393 0.36762608606863 18.998 > 9 13 F 0.41535518440607 0.33464481559393 0.36762608606863 18.998 > 13 14 F 0.91535518440607 0.33464481559393 0.36762608606863 18.998 > 13 15 F 0.41535518440607 0.83464481559393 0.36762608606863 18.998 > 13 16 F 0.91535518440607 0.83464481559393 0.36762608606863 18.998 > 13 17 F 0.08464481559393 0.33464481559393 0.13237391393137 18.998 > 17 18 F 0.58464481559393 0.33464481559393 0.13237391393137 18.998 > 17 19 F 0.08464481559393 0.83464481559393 0.13237391393137 18.998 > 17 20 F 0.58464481559393 0.83464481559393 0.13237391393137 18.998 > 17 21 F 0.16535518440607 0.08464481559393 0.13237391393137 18.998 > 21 22 F 0.66535518440607 0.08464481559393 0.13237391393137 18.998 > 21 23 F 0.16535518440607 0.58464481559393 0.13237391393137 18.998 > 21 24 F 0.66535518440607 0.58464481559393 0.13237391393137 18.998 > 21 25 F 0.33464481559393 0.41535518440607 0.13237391393137 18.998 > 25 26 F 0.83464481559393 0.41535518440607 0.13237391393137 18.998 > 25 27 F 0.33464481559393 0.91535518440607 0.13237391393137 18.998 > 25 28 F 0.83464481559393 0.91535518440607 0.13237391393137 18.998 > 25 29 F 0.08464481559393 0.16535518440607 0.36762608606863 18.998 > 29 30 F 0.58464481559393 0.16535518440607 0.36762608606863 18.998 > 29 31 F 0.08464481559393 0.66535518440607 0.36762608606863 18.998 > 29 32 F 0.58464481559393 0.66535518440607 0.36762608606863 18.998 > 29 33 F 0.16535518440607 0.41535518440607 0.63237391393137 18.998 > 1 34 F 0.66535518440607 0.41535518440607 0.63237391393137 18.998 > 1 35 F 0.16535518440607 0.91535518440607 0.63237391393137 18.998 > 1 36 F 0.66535518440607 0.91535518440607 0.63237391393137 18.998 > 1 37 F 0.41535518440607 0.16535518440607 0.86762608606863 18.998 > 5 38 F 0.91535518440607 0.16535518440607 0.86762608606863 18.998 > 5 39 F 0.41535518440607 0.66535518440607 0.86762608606863 18.998 > 5 40 F 0.91535518440607 0.66535518440607 0.86762608606863 18.998 > 5 41 F 0.08464481559393 0.33464481559393 0.86762608606863 18.998 > 9 42 F 0.58464481559393 0.33464481559393 0.86762608606863 18.998 > 9 43 F 0.08464481559393 0.83464481559393 0.86762608606863 18.998 > 9 44 F 0.58464481559393 0.83464481559393 0.86762608606863 18.998 > 9 45 F 0.16535518440607 0.08464481559393 0.86762608606863 18.998 > 13 46 F 0.66535518440607 0.08464481559393 0.86762608606863 18.998 > 13 47 F 0.16535518440607 0.58464481559393 0.86762608606863 18.998 > 13 48 F 0.66535518440607 0.58464481559393 0.86762608606863 18.998 > 13 49 F 0.33464481559393 0.08464481559393 0.63237391393137 18.998 > 17 50 F 0.83464481559393 0.08464481559393 0.63237391393137 18.998 > 17 51 F 0.33464481559393 0.58464481559393 0.63237391393137 18.998 > 17 52 F 0.83464481559393 0.58464481559393 0.63237391393137 18.998 > 17 53 F 0.41535518440607 0.33464481559393 0.63237391393137 18.998 > 21 54 F 0.91535518440607 0.33464481559393 0.63237391393137 18.998 > 21 55 F 0.41535518440607 0.83464481559393 0.63237391393137 18.998 > 21 56 F 0.91535518440607 0.83464481559393 0.63237391393137 18.998 > 21 57 F 0.08464481559393 0.16535518440607 0.63237391393137 18.998 > 25 58 F 0.58464481559393 0.16535518440607 0.63237391393137 18.998 > 25 59 F 0.08464481559393 0.66535518440607 0.63237391393137 18.998 > 25 60 F 0.58464481559393 0.66535518440607 0.63237391393137 18.998 > 25 61 F 0.33464481559393 0.41535518440607 0.86762608606863 18.998 > 29 62 F 0.83464481559393 0.41535518440607 0.86762608606863 18.998 > 29 63 F 0.33464481559393 0.91535518440607 0.86762608606863 18.998 > 29 64 F 0.83464481559393 0.91535518440607 0.86762608606863 18.998 > 29 65 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 65 66 Sr 0.50000000000000 0.00000000000000 0.25000000000000 87.620 > 65 67 Sr 0.00000000000000 0.50000000000000 0.25000000000000 87.620 > 65 68 Sr 0.50000000000000 0.50000000000000 0.25000000000000 87.620 > 65 69 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 > 69 70 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 69 71 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 69 72 Sr 0.75000000000000 0.75000000000000 0.25000000000000 87.620 > 69 73 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 65 74 Sr 0.75000000000000 0.25000000000000 0.75000000000000 87.620 > 65 75 Sr 0.25000000000000 0.75000000000000 0.75000000000000 87.620 > 65 76 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 65 77 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 69 78 Sr 0.50000000000000 0.00000000000000 0.75000000000000 87.620 > 69 79 Sr 0.00000000000000 0.50000000000000 0.75000000000000 87.620 > 69 80 Sr 0.50000000000000 0.50000000000000 0.75000000000000 87.620 > 69 81 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 81 82 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 81 83 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 81 84 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 81 85 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 85 86 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 85 87 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 85 88 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 85 89 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 81 90 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 81 91 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 81 92 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 81 93 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 85 94 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 85 95 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 85 96 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.7729081 0.0000000 0.0000000 0.0000000 2.7729081 0.0000000 0.0000000 0.0000000 2.9600434 -------------------------- Born effective charges -------------------------- 1 F -1.0146753 -0.1598734 0.4286891 -0.1598734 -1.0146753 0.4286891 0.4083585 0.4083585 -1.2196728 2 F -1.0146753 -0.1598734 -0.4286891 -0.1598734 -1.0146753 -0.4286891 -0.4083585 -0.4083585 -1.2196728 3 F -1.0146753 -0.1598734 0.4286891 -0.1598734 -1.0146753 0.4286891 0.4083585 0.4083585 -1.2196728 4 F -1.0146753 0.1598734 -0.4286891 0.1598734 -1.0146753 0.4286891 -0.4083585 0.4083585 -1.2196728 5 F -1.0146753 -0.1598734 -0.4286891 -0.1598734 -1.0146753 -0.4286891 -0.4083585 -0.4083585 -1.2196728 6 F -1.0146753 0.1598734 0.4286891 0.1598734 -1.0146753 -0.4286891 0.4083585 -0.4083585 -1.2196728 7 F -1.0146753 0.1598734 -0.4286891 0.1598734 -1.0146753 0.4286891 -0.4083585 0.4083585 -1.2196728 8 F -1.0146753 0.1598734 0.4286891 0.1598734 -1.0146753 -0.4286891 0.4083585 -0.4083585 -1.2196728 9 Sr 2.6691238 0.0000000 0.0000000 0.0000000 2.6691238 0.0000000 0.0000000 0.0000000 2.6616904 10 Sr 2.6691238 0.0000000 0.0000000 0.0000000 2.6691238 0.0000000 0.0000000 0.0000000 2.6616904 11 Pd 1.3895773 0.8453873 0.0000000 0.8453873 1.3895773 0.0000000 0.0000000 0.0000000 2.2170006 12 Pd 1.3895773 -0.8453873 0.0000000 -0.8453873 1.3895773 0.0000000 0.0000000 0.0000000 2.2170006 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 ... Generalized regular grid: [ 1 9 90 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 5 5 0 ] 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: 0.74, Number of G-points: 291, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/90) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 90 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 2.612 ( 0.000 0.000 0.000) 0.000 2.967 ( 0.000 0.000 0.000) 0.000 3.158 ( 0.000 0.000 0.000) 0.000 3.158 ( 0.000 0.000 0.000) 0.000 3.161 ( 0.000 0.000 0.000) 0.000 3.161 ( 0.000 0.000 0.000) 0.000 4.163 ( 0.000 0.000 0.000) 0.000 4.163 ( 0.000 0.000 0.000) 0.000 4.860 ( 0.000 0.000 0.000) 0.000 4.961 ( 0.000 0.000 0.000) 0.000 4.961 ( 0.000 0.000 0.000) 0.000 5.794 ( 0.000 0.000 0.000) 0.000 5.880 ( 0.000 0.000 0.000) 0.000 6.406 ( 0.000 0.000 0.000) 0.000 6.406 ( 0.000 0.000 0.000) 0.000 6.437 ( 0.000 0.000 0.000) 0.000 6.550 ( 0.000 0.000 0.000) 0.000 6.777 ( 0.000 0.000 0.000) 0.000 6.777 ( 0.000 0.000 0.000) 0.000 6.927 ( 0.000 0.000 0.000) 0.000 7.232 ( 0.000 0.000 0.000) 0.000 7.526 ( 0.000 0.000 0.000) 0.000 8.544 ( 0.000 0.000 0.000) 0.000 8.544 ( 0.000 0.000 0.000) 0.000 9.324 ( 0.000 0.000 0.000) 0.000 13.323 ( 0.000 0.000 0.000) 0.000 13.323 ( 0.000 0.000 0.000) 0.000 14.607 ( 0.000 0.000 0.000) 0.000 14.658 ( 0.000 0.000 0.000) 0.000 14.699 ( 0.000 0.000 0.000) 0.000 14.699 ( 0.000 0.000 0.000) 0.000 15.237 ( 0.000 0.000 0.000) 0.000 15.263 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/90) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( 11.713 11.713 0.000) 16.565 0.618 ( 15.996 15.996 0.000) 22.622 1.219 ( 30.399 30.399 0.000) 42.991 2.520 ( -3.845 -3.845 -0.000) 5.437 2.924 ( -1.923 -1.923 -0.000) 2.719 3.164 ( 0.274 0.274 0.000) 0.387 3.214 ( 2.312 2.312 0.000) 3.269 3.247 ( 2.675 2.675 0.000) 3.783 3.272 ( -3.512 -3.512 -0.000) 4.966 4.016 ( -5.732 -5.732 -0.000) 8.106 4.724 ( -11.756 -11.756 -0.000) 16.625 4.740 ( -5.772 -5.772 -0.000) 8.163 4.763 ( 2.750 2.750 0.000) 3.889 5.012 ( 2.451 2.451 0.000) 3.466 5.866 ( -0.222 -0.222 -0.000) 0.314 5.962 ( 7.604 7.604 0.000) 10.753 6.313 ( -2.106 -2.106 -0.000) 2.978 6.422 ( 1.115 1.115 0.000) 1.577 6.551 ( 3.181 3.181 0.000) 4.499 6.568 ( 1.038 1.038 0.000) 1.467 6.763 ( -0.646 -0.646 -0.000) 0.913 6.913 ( -0.639 -0.639 -0.000) 0.904 6.931 ( 3.268 3.268 0.000) 4.621 7.332 ( 4.658 4.658 0.000) 6.588 7.527 ( -0.084 -0.084 -0.000) 0.119 8.526 ( -0.933 -0.933 -0.000) 1.320 9.238 ( -4.492 -4.492 -0.000) 6.353 9.545 ( -2.968 -2.968 -0.000) 4.198 13.181 ( -6.415 -6.415 -0.000) 9.073 13.393 ( 3.497 3.497 0.000) 4.945 14.629 ( 0.509 0.509 0.000) 0.720 14.693 ( -0.339 -0.339 -0.000) 0.480 14.776 ( 5.850 5.850 0.000) 8.273 15.207 ( -1.524 -1.524 -0.000) 2.155 15.250 ( -0.718 -0.718 -0.000) 1.015 15.962 ( -0.186 -0.186 -0.000) 0.263 ======================= Grid point 2 (3/90) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 11.240 11.240 0.000) 15.896 1.215 ( 15.243 15.243 0.000) 21.557 2.246 ( 22.122 22.122 0.000) 31.285 2.374 ( -3.469 -3.469 -0.000) 4.906 2.832 ( -2.827 -2.827 -0.000) 3.999 3.119 ( -3.442 -3.442 -0.000) 4.868 3.168 ( -0.411 -0.411 -0.000) 0.581 3.188 ( -6.655 -6.655 -0.000) 9.411 3.285 ( 0.813 0.813 0.000) 1.150 3.931 ( 2.544 2.544 0.000) 3.598 4.143 ( -17.421 -17.421 -0.000) 24.637 4.453 ( -8.704 -8.704 -0.000) 12.309 4.906 ( 4.487 4.487 0.000) 6.346 5.150 ( 4.708 4.708 0.000) 6.658 5.910 ( 2.939 2.939 0.000) 4.156 6.262 ( 6.658 6.658 0.000) 9.416 6.271 ( 0.035 0.035 0.000) 0.050 6.520 ( 4.354 4.354 0.000) 6.157 6.634 ( 2.422 2.422 0.000) 3.426 6.656 ( 2.246 2.246 0.000) 3.176 6.749 ( 0.552 0.552 0.000) 0.781 6.890 ( -0.421 -0.421 -0.000) 0.596 7.059 ( 3.016 3.016 0.000) 4.265 7.508 ( -1.058 -1.058 -0.000) 1.496 7.536 ( 5.468 5.468 0.000) 7.733 8.474 ( -1.718 -1.718 -0.000) 2.429 8.985 ( -8.685 -8.685 -0.000) 12.282 9.381 ( -5.470 -5.470 -0.000) 7.736 12.914 ( -6.868 -6.868 -0.000) 9.713 13.566 ( 5.160 5.160 0.000) 7.298 14.651 ( 0.663 0.663 0.000) 0.938 14.674 ( -0.648 -0.648 -0.000) 0.916 15.025 ( 6.479 6.479 0.000) 9.163 15.124 ( -2.833 -2.833 -0.000) 4.006 15.209 ( -1.283 -1.283 -0.000) 1.814 15.956 ( -0.113 -0.113 -0.000) 0.160 ======================= Grid point 3 (4/90) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( 10.781 10.781 0.000) 15.247 1.774 ( 13.877 13.877 0.000) 19.626 2.260 ( -2.595 -2.595 -0.000) 3.670 2.701 ( 0.956 0.956 0.000) 1.352 2.719 ( -2.848 -2.848 -0.000) 4.028 2.849 ( -9.613 -9.613 -0.000) 13.595 3.062 ( -6.998 -6.998 -0.000) 9.897 3.204 ( 8.720 8.720 0.000) 12.331 3.238 ( -3.630 -3.630 -0.000) 5.134 3.551 ( -10.413 -10.413 -0.000) 14.726 4.111 ( 5.310 5.310 0.000) 7.509 4.132 ( -7.265 -7.265 -0.000) 10.274 5.086 ( 4.617 4.617 0.000) 6.530 5.343 ( 4.836 4.836 0.000) 6.839 6.087 ( 5.781 5.781 0.000) 8.175 6.322 ( 2.625 2.625 0.000) 3.712 6.382 ( -0.081 -0.081 -0.000) 0.114 6.712 ( 0.506 0.506 0.000) 0.716 6.750 ( 3.652 3.652 0.000) 5.165 6.762 ( 8.161 8.161 0.000) 11.542 6.854 ( 4.168 4.168 0.000) 5.895 6.890 ( 0.731 0.731 0.000) 1.033 7.138 ( 0.922 0.922 0.000) 1.304 7.445 ( -2.063 -2.063 -0.000) 2.917 7.717 ( 3.727 3.727 0.000) 5.270 8.402 ( -1.912 -1.912 -0.000) 2.704 8.597 ( -11.162 -11.162 -0.000) 15.785 9.146 ( -6.460 -6.460 -0.000) 9.136 12.692 ( -4.508 -4.508 -0.000) 6.375 13.755 ( 4.384 4.384 0.000) 6.200 14.647 ( -0.698 -0.698 -0.000) 0.988 14.677 ( 0.674 0.674 0.000) 0.953 15.000 ( -3.360 -3.360 -0.000) 4.752 15.170 ( -0.662 -0.662 -0.000) 0.936 15.238 ( 4.443 4.443 0.000) 6.284 15.951 ( -0.163 -0.163 -0.000) 0.231 ======================= Grid point 4 (5/90) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( 7.384 7.384 0.000) 10.443 2.161 ( -2.666 -2.666 -0.000) 3.771 2.233 ( 8.814 8.814 0.000) 12.464 2.541 ( -5.191 -5.191 -0.000) 7.341 2.631 ( -1.611 -1.611 -0.000) 2.279 2.655 ( -1.211 -1.211 -0.000) 1.713 2.716 ( -6.830 -6.830 -0.000) 9.659 3.034 ( -5.386 -5.386 -0.000) 7.617 3.384 ( -0.999 -0.999 -0.000) 1.413 3.475 ( 3.830 3.830 0.000) 5.417 3.945 ( -2.402 -2.402 -0.000) 3.397 4.266 ( 2.323 2.323 0.000) 3.285 5.223 ( 2.102 2.102 0.000) 2.973 5.478 ( 1.909 1.909 0.000) 2.700 6.276 ( 3.069 3.069 0.000) 4.340 6.347 ( -0.890 -0.890 -0.000) 1.258 6.448 ( 3.153 3.153 0.000) 4.459 6.688 ( -1.446 -1.446 -0.000) 2.046 6.894 ( 3.112 3.112 0.000) 4.402 6.899 ( 0.294 0.294 0.000) 0.416 7.009 ( 2.356 2.356 0.000) 3.332 7.082 ( 6.751 6.751 0.000) 9.547 7.131 ( -0.910 -0.910 -0.000) 1.287 7.376 ( -1.146 -1.146 -0.000) 1.620 7.799 ( 0.396 0.396 0.000) 0.560 8.215 ( -6.873 -6.873 -0.000) 9.720 8.344 ( -0.907 -0.907 -0.000) 1.283 8.941 ( -3.362 -3.362 -0.000) 4.754 12.577 ( -1.510 -1.510 -0.000) 2.135 13.876 ( 1.700 1.700 0.000) 2.404 14.626 ( -0.309 -0.309 -0.000) 0.437 14.697 ( 0.291 0.291 0.000) 0.411 14.899 ( -1.541 -1.541 -0.000) 2.179 15.157 ( -0.082 -0.082 -0.000) 0.116 15.354 ( 1.554 1.554 0.000) 2.198 15.944 ( -0.139 -0.139 -0.000) 0.197 ======================= Grid point 9 (6/90) ======================= q-point: ( 0.21 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( -0.000 19.493 5.962) 20.385 1.056 ( -0.000 22.217 9.889) 24.318 1.793 ( -0.000 32.158 21.303) 38.574 2.457 ( 0.000 -5.738 -1.465) 5.922 2.945 ( 0.000 -2.222 5.887) 6.293 3.162 ( 0.000 -1.023 -7.516) 7.585 3.202 ( -0.000 0.258 -0.506) 0.568 3.250 ( -0.000 2.328 1.204) 2.621 3.336 ( -0.000 9.211 -3.297) 9.783 4.129 ( 0.000 -6.095 -15.551) 16.703 4.184 ( -0.000 5.672 -9.059) 10.688 4.698 ( 0.000 -14.460 8.067) 16.558 4.868 ( 0.000 -6.089 -0.467) 6.107 4.889 ( 0.000 -20.157 10.816) 22.876 5.861 ( 0.000 -2.617 5.645) 6.222 6.054 ( -0.000 10.502 -5.714) 11.956 6.309 ( 0.000 -0.742 -5.622) 5.671 6.406 ( 0.000 -1.294 3.697) 3.917 6.600 ( -0.000 4.978 4.696) 6.843 6.763 ( -0.000 4.099 8.210) 9.176 6.830 ( 0.000 -2.048 5.035) 5.436 6.958 ( -0.000 2.961 3.500) 4.584 7.002 ( -0.000 1.887 5.464) 5.781 7.452 ( -0.000 8.848 3.002) 9.343 7.504 ( 0.000 -0.579 -1.931) 2.016 8.465 ( 0.000 -2.714 -2.886) 3.961 9.129 ( 0.000 -7.379 -2.989) 7.961 9.244 ( 0.000 4.159 -22.082) 22.470 13.205 ( 0.000 -1.759 -5.846) 6.104 13.293 ( 0.000 -3.570 3.044) 4.691 14.640 ( -0.000 2.128 -3.436) 4.042 14.675 ( 0.000 -3.181 4.851) 5.801 14.847 ( -0.000 8.286 -0.421) 8.297 15.209 ( 0.000 -2.569 2.264) 3.424 15.377 ( -0.000 4.676 2.288) 5.206 16.100 ( 0.000 -10.725 15.606) 18.936 ======================= Grid point 10 (7/90) ======================= q-point: ( 0.21 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( 2.390 19.703 3.167) 20.098 1.433 ( -0.720 20.050 8.959) 21.972 2.342 ( -1.281 -4.525 -4.502) 6.510 2.478 ( 8.975 21.411 7.709) 24.463 2.883 ( -2.392 -1.529 8.078) 8.563 3.088 ( -1.323 -0.670 -3.386) 3.696 3.212 ( -2.242 1.487 0.420) 2.723 3.292 ( -0.096 0.710 0.185) 0.740 3.404 ( -12.735 4.576 -0.613) 13.546 3.823 ( -5.435 -2.378 -9.163) 10.915 4.202 ( -11.892 -14.010 5.179) 19.092 4.451 ( -6.987 -15.718 3.397) 17.533 4.600 ( 17.111 3.815 -7.620) 19.115 4.931 ( 14.108 -7.277 -0.174) 15.875 5.858 ( 3.834 -0.839 4.625) 6.066 6.267 ( 2.709 7.169 -4.045) 8.665 6.298 ( 0.010 1.005 -5.104) 5.202 6.453 ( 5.080 0.861 -1.640) 5.407 6.698 ( -2.481 5.016 3.837) 6.786 6.766 ( 0.469 -0.745 4.040) 4.135 6.858 ( 0.245 5.187 7.423) 9.059 6.999 ( -1.326 2.930 5.293) 6.194 7.084 ( 1.979 3.081 1.342) 3.900 7.477 ( -0.295 -2.213 -1.510) 2.695 7.642 ( 1.506 8.623 3.456) 9.411 8.403 ( -0.573 -3.480 -4.380) 5.623 8.922 ( -4.179 -9.870 0.392) 10.725 9.221 ( -2.864 -2.898 -13.263) 13.874 13.028 ( -7.644 -5.572 6.283) 11.356 13.330 ( 7.752 -2.203 -5.433) 9.719 14.645 ( 3.367 -4.242 5.657) 7.831 14.712 ( -0.630 5.490 -5.847) 8.045 15.064 ( 1.855 11.034 -4.883) 12.208 15.130 ( -1.468 -3.494 2.117) 4.341 15.413 ( -6.079 5.172 5.611) 9.757 15.946 ( 0.777 -6.198 5.990) 8.655 ======================= Grid point 11 (8/90) ======================= q-point: ( 0.21 -0.01 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( -1.576 20.779 5.864) 21.648 1.827 ( 7.735 13.064 3.893) 15.674 2.247 ( -0.898 -2.984 -7.274) 7.914 2.640 ( -2.436 -5.440 -6.963) 9.165 2.815 ( -3.545 0.676 9.905) 10.542 3.051 ( -17.138 -3.002 0.261) 17.401 3.091 ( -9.931 -2.659 -0.251) 10.284 3.256 ( -3.453 -1.678 -0.120) 3.841 3.334 ( 3.641 13.337 6.001) 15.071 3.556 ( -8.565 -7.019 2.038) 11.259 4.063 ( -1.275 -6.713 -2.102) 7.149 4.076 ( 1.138 -2.016 -2.049) 3.092 4.977 ( 12.562 4.540 -2.437) 13.578 5.082 ( 15.643 -7.377 -0.731) 17.311 5.982 ( 7.966 1.397 1.726) 8.270 6.322 ( 1.835 1.131 -2.557) 3.344 6.407 ( 1.611 0.242 -1.830) 2.450 6.630 ( 6.863 3.872 -6.695) 10.340 6.660 ( -0.482 0.765 3.284) 3.407 6.884 ( 1.291 6.403 0.675) 6.567 6.965 ( -0.698 6.209 3.925) 7.379 7.050 ( -0.471 4.741 6.038) 7.691 7.148 ( 0.187 1.096 0.038) 1.113 7.406 ( -0.838 -3.832 -1.168) 4.093 7.810 ( 0.654 6.221 3.560) 7.197 8.299 ( -2.210 -5.178 -7.302) 9.220 8.627 ( -6.177 -8.907 6.242) 12.508 9.062 ( -5.126 -4.755 -7.696) 10.398 12.801 ( -5.584 -4.094 8.578) 11.023 13.438 ( 8.334 -3.285 -9.346) 12.946 14.628 ( 3.917 -4.885 6.290) 8.875 14.799 ( -2.085 5.593 -3.864) 7.111 15.044 ( -1.018 -2.151 1.687) 2.917 15.271 ( -0.667 6.196 -4.138) 7.480 15.396 ( -7.636 10.108 6.146) 14.081 15.868 ( 1.233 -4.674 -1.426) 5.040 ======================= Grid point 12 (9/90) ======================= q-point: ( 0.21 -0.01 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.035 ( -0.383 13.488 4.163) 14.121 2.121 ( 5.714 1.917 1.400) 6.187 2.198 ( -2.876 0.073 -6.089) 6.735 2.504 ( 0.608 -0.569 -8.978) 9.017 2.666 ( -12.900 -3.083 -1.151) 13.313 2.797 ( -4.067 4.379 6.621) 8.919 2.859 ( -10.299 3.338 6.607) 12.683 3.058 ( -7.358 -4.610 -0.679) 8.709 3.420 ( -0.444 -1.246 4.093) 4.301 3.582 ( -0.818 7.106 2.855) 7.702 3.880 ( 1.201 -5.145 0.303) 5.292 4.190 ( 3.155 0.429 -5.944) 6.743 5.183 ( 11.322 -7.155 -1.055) 13.435 5.235 ( 7.103 -0.888 1.390) 7.292 6.150 ( 7.465 -1.573 0.592) 7.652 6.345 ( 2.186 -3.465 2.220) 4.660 6.463 ( 3.280 3.598 -4.299) 6.495 6.599 ( -2.273 -3.096 -1.653) 4.182 6.890 ( 4.805 6.667 -4.593) 9.414 6.999 ( -2.362 5.477 -2.221) 6.365 7.032 ( -2.005 2.698 1.774) 3.801 7.126 ( -0.991 -0.859 -0.683) 1.479 7.177 ( 1.037 5.103 3.438) 6.240 7.324 ( 0.265 -3.203 -1.664) 3.620 7.886 ( -1.632 2.454 4.240) 5.164 8.125 ( -1.871 -5.884 -4.312) 7.531 8.433 ( -2.745 -1.801 7.294) 7.999 8.899 ( -3.359 -2.127 -4.567) 6.056 12.675 ( -2.005 -1.351 9.001) 9.320 13.506 ( 7.108 -5.242 -11.407) 14.426 14.611 ( 4.367 -4.957 6.375) 9.181 14.829 ( -3.575 3.722 -3.108) 6.025 15.023 ( -0.677 0.935 2.868) 3.091 15.278 ( -4.426 3.487 4.930) 7.487 15.507 ( -7.062 11.937 -0.338) 13.874 15.807 ( 1.817 -4.295 -7.024) 8.431 ======================= Grid point 17 (10/90) ======================= q-point: ( 0.21 -0.01 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( -8.895 8.895 15.623) 20.058 0.758 ( -12.793 12.793 12.898) 22.219 1.484 ( -23.778 23.778 25.704) 42.325 2.524 ( 4.107 -4.107 0.352) 5.819 2.962 ( 2.058 -2.058 3.473) 4.532 3.164 ( 0.170 -0.170 -6.365) 6.369 3.177 ( -1.203 1.203 1.101) 2.026 3.208 ( -2.318 2.318 -3.816) 5.031 3.236 ( -1.591 1.591 0.334) 2.274 3.930 ( 5.594 -5.594 -8.299) 11.465 4.390 ( -10.717 10.717 -18.467) 23.890 4.753 ( 11.469 -11.469 2.294) 16.380 5.023 ( -0.951 0.951 3.522) 3.770 5.153 ( 18.945 -18.945 13.249) 29.890 5.907 ( 0.682 -0.682 4.564) 4.665 5.928 ( -6.984 6.984 -3.063) 10.341 6.329 ( 1.508 -1.508 -3.324) 3.949 6.448 ( -0.726 0.726 2.606) 2.801 6.528 ( -0.548 0.548 7.842) 7.880 6.719 ( -1.932 1.932 8.410) 8.842 6.815 ( 1.016 -1.016 5.264) 5.456 6.959 ( -3.259 3.259 2.999) 5.498 6.980 ( 0.546 -0.546 6.830) 6.873 7.354 ( -4.916 4.916 2.285) 7.319 7.508 ( -0.053 0.053 -2.035) 2.036 8.501 ( 1.142 -1.142 -2.601) 3.061 9.142 ( -8.625 8.625 -28.297) 30.814 9.199 ( 3.991 -3.991 -4.094) 6.973 13.238 ( 3.539 -3.539 -0.024) 5.005 13.295 ( -2.771 2.771 -9.410) 10.194 14.624 ( 2.309 -2.309 1.992) 3.826 14.738 ( -4.248 4.248 -1.723) 6.249 14.788 ( -0.409 0.409 9.116) 9.134 15.208 ( 1.459 -1.459 -0.455) 2.113 15.311 ( -0.539 0.539 3.734) 3.811 16.256 ( 11.207 -11.207 20.633) 26.017 ======================= Grid point 18 (11/90) ======================= q-point: ( 0.42 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( -0.000 14.849 6.324) 16.140 2.010 ( -0.000 13.865 3.358) 14.266 2.083 ( 0.000 -7.560 0.468) 7.574 2.514 ( 0.000 -8.645 -10.682) 13.742 3.123 ( -0.000 3.010 8.778) 9.280 3.218 ( -0.000 4.426 3.109) 5.408 3.287 ( -0.000 2.399 0.494) 2.449 3.304 ( 0.000 -0.212 0.131) 0.249 3.750 ( -0.000 6.096 0.177) 6.099 3.757 ( -0.000 13.353 2.542) 13.593 4.143 ( 0.000 -2.725 -13.072) 13.353 4.196 ( 0.000 -19.038 -1.967) 19.139 4.415 ( 0.000 -9.641 12.709) 15.952 4.515 ( 0.000 -1.164 -7.504) 7.594 5.950 ( -0.000 -0.290 9.446) 9.451 6.141 ( 0.000 0.360 -10.657) 10.663 6.303 ( -0.000 7.243 -3.591) 8.084 6.369 ( 0.000 -4.401 1.630) 4.693 6.834 ( 0.000 -4.515 8.243) 9.398 6.850 ( -0.000 6.030 -3.471) 6.957 7.068 ( -0.000 4.107 3.975) 5.716 7.136 ( -0.000 0.226 0.730) 0.764 7.190 ( -0.000 4.230 6.220) 7.522 7.371 ( 0.000 -3.694 -4.085) 5.507 7.899 ( -0.000 8.742 6.617) 10.964 8.193 ( 0.000 -6.723 -7.897) 10.371 8.860 ( 0.000 -5.011 5.563) 7.487 8.978 ( 0.000 0.110 -11.315) 11.316 13.112 ( -0.000 1.592 -1.300) 2.055 13.156 ( 0.000 -5.325 2.196) 5.760 14.640 ( 0.000 -4.249 6.439) 7.714 14.681 ( -0.000 5.163 -7.414) 9.034 15.119 ( -0.000 8.511 -7.396) 11.276 15.126 ( 0.000 -5.770 5.553) 8.008 15.705 ( -0.000 9.440 2.702) 9.819 15.889 ( 0.000 -9.698 3.380) 10.270 ======================= Grid point 19 (12/90) ======================= q-point: (-0.58 -0.02 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( 2.026 -10.322 -7.279) 12.792 1.954 ( 3.529 4.463 1.384) 5.856 2.296 ( -2.136 -4.962 -11.380) 12.597 2.321 ( -1.228 12.438 4.115) 13.159 3.136 ( -4.536 1.469 7.576) 8.951 3.158 ( -6.198 -3.072 -0.795) 6.963 3.266 ( -3.369 -1.411 0.104) 3.654 3.296 ( -1.847 1.325 -0.216) 2.283 3.682 ( -9.422 -12.266 -1.965) 15.591 3.836 ( 0.396 -11.131 -1.611) 11.254 3.894 ( -14.981 15.605 3.276) 21.879 3.942 ( 1.698 2.722 4.273) 5.343 4.592 ( 16.021 -3.547 2.190) 16.554 4.798 ( 15.530 8.546 -2.775) 17.942 5.992 ( 2.595 1.621 6.552) 7.231 6.172 ( 1.336 1.605 -10.991) 11.188 6.295 ( 2.627 -6.231 0.885) 6.820 6.483 ( 4.535 5.976 -5.593) 9.358 6.755 ( 0.016 -2.637 5.253) 5.878 6.952 ( 0.306 4.276 -3.838) 5.754 7.125 ( -1.070 0.564 -2.233) 2.540 7.145 ( -1.340 3.822 -1.832) 4.445 7.262 ( -0.287 0.841 4.487) 4.574 7.296 ( 0.307 -1.721 -1.649) 2.403 8.037 ( -0.821 -4.161 -3.580) 5.550 8.043 ( -0.649 2.428 2.053) 3.245 8.743 ( -2.568 -4.209 10.553) 11.648 8.941 ( -2.734 -0.733 -5.812) 6.465 13.004 ( -3.439 -3.925 9.482) 10.823 13.172 ( 2.593 -0.437 -2.161) 3.403 14.591 ( 1.527 -3.120 4.319) 5.542 14.805 ( 1.443 5.400 -7.031) 8.983 15.023 ( 0.907 -4.449 3.253) 5.586 15.265 ( -0.117 6.365 -9.093) 11.100 15.698 ( -2.038 -7.719 0.447) 7.996 15.874 ( -4.251 11.914 0.870) 12.680 ======================= Grid point 20 (13/90) ======================= q-point: (-0.58 -0.02 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( 5.531 -10.808 -10.675) 16.167 1.870 ( 2.192 -10.320 -11.913) 15.913 2.330 ( 1.190 5.037 -4.148) 6.633 2.591 ( 1.432 12.643 3.409) 13.173 2.933 ( -10.799 -0.416 2.916) 11.193 3.036 ( -6.372 -0.970 0.914) 6.510 3.113 ( -8.465 1.495 1.634) 8.749 3.288 ( -3.556 3.472 1.940) 5.335 3.441 ( 1.796 -5.727 -3.258) 6.829 3.649 ( 0.534 -5.272 -2.266) 5.763 3.985 ( 2.101 -0.846 6.934) 7.294 4.000 ( -6.666 9.985 3.686) 12.559 4.771 ( 8.990 -3.656 1.054) 9.762 5.168 ( 8.518 2.627 0.782) 8.949 6.068 ( 2.172 0.357 1.747) 2.810 6.212 ( 4.992 -6.417 1.978) 8.367 6.276 ( 2.799 1.138 -8.918) 9.416 6.574 ( 0.555 -2.324 0.193) 2.397 6.837 ( 4.263 6.059 -6.566) 9.899 7.006 ( -1.847 1.486 -7.450) 7.818 7.109 ( 0.499 -0.973 -4.517) 4.648 7.148 ( -2.635 1.616 -1.486) 3.430 7.195 ( -2.176 -1.792 -2.430) 3.722 7.347 ( 0.284 2.285 4.692) 5.227 7.888 ( 2.176 -7.377 -5.703) 9.575 8.116 ( -2.779 4.742 6.750) 8.705 8.633 ( -1.823 -1.854 12.258) 12.531 8.877 ( -3.099 0.808 -1.409) 3.498 12.900 ( -1.117 -1.896 13.517) 13.695 13.196 ( 2.234 -1.758 -3.902) 4.828 14.568 ( 1.169 -1.869 2.673) 3.465 14.860 ( 0.523 -0.964 0.114) 1.103 15.057 ( 1.246 3.586 -1.121) 3.958 15.366 ( 2.135 3.276 -8.526) 9.380 15.511 ( -2.605 -6.892 -4.806) 8.796 15.986 ( -9.594 12.997 -0.310) 16.157 ======================= Grid point 24 (14/90) ======================= q-point: ( 0.42 -0.02 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( -15.859 4.103 8.852) 18.620 1.638 ( -18.313 -1.599 12.197) 22.061 2.278 ( 8.512 0.575 -1.581) 8.677 2.601 ( -1.948 3.027 2.515) 4.391 3.017 ( -3.180 -3.982 5.403) 7.427 3.114 ( -6.288 3.155 7.482) 10.270 3.208 ( -2.528 -3.537 -0.938) 4.448 3.290 ( -1.132 -1.119 -0.240) 1.610 3.401 ( -4.847 -8.984 0.156) 10.209 3.670 ( -1.988 -2.814 -5.959) 6.883 4.184 ( 5.497 0.462 -10.256) 11.645 4.331 ( 9.671 -9.975 -8.620) 16.351 4.620 ( 8.717 3.427 4.739) 10.497 4.936 ( 8.118 14.795 0.823) 16.896 5.988 ( 0.979 1.500 8.663) 8.847 6.164 ( -0.205 2.167 -6.367) 6.729 6.197 ( -6.613 3.702 -3.656) 8.415 6.482 ( 2.864 3.487 3.893) 5.959 6.737 ( -4.058 -0.500 0.644) 4.139 6.892 ( 2.186 -1.622 7.981) 8.432 6.992 ( -3.809 0.325 6.527) 7.564 7.123 ( -0.727 -0.807 6.895) 6.980 7.127 ( -1.979 0.502 3.329) 3.906 7.427 ( 2.040 0.175 -3.863) 4.372 7.733 ( -9.089 1.390 5.941) 10.947 8.293 ( 5.048 -1.236 -6.837) 8.588 8.927 ( 4.527 -3.012 -1.273) 5.585 8.936 ( -1.403 -1.825 -14.108) 14.294 13.089 ( 0.251 0.288 -2.864) 2.889 13.209 ( 1.141 -2.173 -5.010) 5.579 14.609 ( -2.627 0.033 -3.476) 4.358 14.777 ( 4.354 4.955 6.021) 8.931 14.986 ( -5.687 2.270 -2.231) 6.517 15.204 ( 3.032 -1.813 6.065) 7.019 15.510 ( -6.592 -3.693 4.008) 8.553 16.061 ( 10.964 -3.386 5.376) 12.672 ======================= Grid point 25 (15/90) ======================= q-point: ( 0.42 -0.02 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( -9.143 9.143 15.177) 19.938 1.437 ( -10.512 10.512 11.207) 18.618 2.377 ( 3.336 -3.336 0.669) 4.765 2.601 ( -8.729 8.729 12.171) 17.336 2.945 ( 1.437 -1.437 3.672) 4.197 3.080 ( 4.048 -4.048 -4.887) 7.527 3.107 ( -3.704 3.704 5.810) 7.823 3.239 ( 2.534 -2.534 -0.507) 3.620 3.323 ( -0.610 0.610 1.285) 1.548 3.619 ( 0.671 -0.671 -6.446) 6.515 4.271 ( 13.146 -13.146 0.442) 18.596 4.311 ( -1.534 1.534 -22.899) 23.002 4.747 ( 4.553 -4.553 5.368) 8.383 5.172 ( -3.471 3.471 0.292) 4.918 6.013 ( -0.358 0.358 6.515) 6.534 6.140 ( -7.480 7.480 -4.160) 11.367 6.232 ( -0.262 0.262 -3.091) 3.113 6.532 ( -1.884 1.884 0.479) 2.708 6.722 ( -0.411 0.411 10.156) 10.172 6.878 ( 2.281 -2.281 7.761) 8.404 6.951 ( -2.356 2.356 7.012) 7.763 7.102 ( 1.040 -1.040 7.207) 7.356 7.119 ( -1.479 1.479 2.429) 3.206 7.450 ( 0.471 -0.471 -3.430) 3.494 7.650 ( -5.963 5.963 5.443) 10.037 8.333 ( 3.283 -3.283 -6.644) 8.106 8.884 ( -0.887 0.887 -17.008) 17.054 8.946 ( 4.789 -4.789 -2.127) 7.098 13.134 ( 2.765 -2.765 3.732) 5.406 13.150 ( -1.946 1.946 -15.432) 15.675 14.583 ( -0.272 0.272 -1.253) 1.310 14.855 ( -3.952 3.952 -3.762) 6.737 15.083 ( -2.773 2.773 14.983) 15.488 15.121 ( 2.660 -2.660 0.256) 3.771 15.396 ( 1.017 -1.017 4.779) 4.991 16.141 ( 8.713 -8.713 5.977) 13.695 ======================= Grid point 27 (16/90) ======================= q-point: (-0.37 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( 0.000 -15.864 -9.092) 18.285 1.666 ( 0.000 -19.141 -11.772) 22.471 2.272 ( -0.000 9.274 2.299) 9.554 2.564 ( 0.000 -6.409 -5.902) 8.713 3.065 ( 0.000 -7.038 -4.422) 8.312 3.079 ( 0.000 -1.330 -7.503) 7.620 3.235 ( 0.000 -2.451 0.404) 2.484 3.293 ( 0.000 -1.448 0.081) 1.451 3.500 ( 0.000 -12.541 -0.044) 12.541 3.746 ( -0.000 3.994 11.476) 12.151 4.085 ( 0.000 -6.580 13.833) 15.318 4.561 ( -0.000 17.858 1.767) 17.945 4.637 ( -0.000 13.996 -10.172) 17.301 4.657 ( -0.000 10.640 4.643) 11.609 5.973 ( 0.000 1.878 -10.381) 10.549 6.142 ( 0.000 -3.595 5.698) 6.738 6.161 ( 0.000 -3.619 5.321) 6.435 6.445 ( -0.000 3.667 -4.598) 5.881 6.744 ( 0.000 -4.451 0.337) 4.463 6.907 ( -0.000 2.764 -7.048) 7.570 6.989 ( 0.000 -4.296 -6.520) 7.809 7.116 ( 0.000 -3.464 -6.112) 7.025 7.137 ( 0.000 0.549 -6.059) 6.084 7.425 ( -0.000 1.900 4.218) 4.626 7.720 ( 0.000 -9.913 -6.036) 11.606 8.304 ( -0.000 5.025 6.478) 8.198 8.952 ( -0.000 -2.972 15.918) 16.193 8.958 ( -0.000 5.075 0.423) 5.092 13.083 ( 0.000 -1.366 5.596) 5.760 13.236 ( -0.000 2.404 2.767) 3.666 14.612 ( 0.000 -1.364 3.045) 3.337 14.723 ( -0.000 3.930 -7.124) 8.136 14.964 ( 0.000 -7.102 3.081) 7.741 15.222 ( -0.000 3.978 -5.840) 7.066 15.547 ( 0.000 -7.318 -2.712) 7.805 16.095 ( -0.000 12.181 -7.195) 14.148 ======================= Grid point 28 (17/90) ======================= q-point: (-0.37 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 4.308 -12.679 -14.734) 19.910 1.307 ( 2.485 -15.909 -15.090) 22.068 2.393 ( 10.463 -16.598 -22.972) 30.211 2.421 ( -1.291 6.313 -0.047) 6.444 2.985 ( -2.492 -0.148 0.600) 2.568 3.074 ( 0.241 0.645 -2.764) 2.848 3.167 ( -3.728 -2.269 3.919) 5.865 3.247 ( 1.362 -3.314 0.519) 3.620 3.312 ( 0.321 -3.755 -1.526) 4.067 3.681 ( -6.575 2.043 9.729) 11.918 4.160 ( 11.906 -5.202 21.081) 24.764 4.551 ( -15.089 12.733 -0.347) 19.747 4.902 ( -8.805 17.957 -2.579) 20.166 5.049 ( 9.139 3.484 -1.065) 9.839 6.012 ( 0.139 0.903 -7.791) 7.845 6.019 ( 4.440 -8.422 2.705) 9.897 6.217 ( 1.079 2.999 3.110) 4.453 6.511 ( 0.414 0.405 -3.957) 3.999 6.704 ( 1.107 0.172 -7.286) 7.372 6.912 ( -0.213 -1.077 -7.017) 7.103 6.929 ( -0.666 -1.228 -7.457) 7.586 7.083 ( 2.155 -2.117 -4.416) 5.350 7.134 ( -1.910 0.904 -9.385) 9.620 7.449 ( 0.390 0.337 4.102) 4.134 7.559 ( 3.300 -8.783 -5.142) 10.699 8.377 ( -1.299 3.719 5.675) 6.908 8.861 ( 1.246 -5.847 18.056) 19.020 9.020 ( -2.782 4.322 4.681) 6.952 13.091 ( 2.651 -0.037 9.613) 9.972 13.200 ( -2.638 -2.335 6.216) 7.145 14.609 ( -2.740 2.832 -1.429) 4.192 14.785 ( 2.988 -3.279 0.583) 4.474 14.964 ( 6.334 2.901 -8.875) 11.283 15.220 ( -4.528 -1.302 -3.584) 5.920 15.417 ( -0.748 -3.184 -3.362) 4.690 16.293 ( -6.609 13.357 -9.831) 17.853 ======================= Grid point 31 (18/90) ======================= q-point: (-0.37 -0.03 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( 14.528 4.196 -5.819) 16.203 1.986 ( 16.979 -2.338 -7.158) 18.574 2.097 ( -9.568 1.633 2.206) 9.954 2.500 ( -9.991 -1.354 10.585) 14.618 3.078 ( 3.374 -4.463 -7.587) 9.427 3.203 ( 0.330 -3.083 -0.383) 3.124 3.265 ( 1.833 -3.305 -0.530) 3.816 3.295 ( -0.811 -1.078 0.004) 1.349 3.557 ( 13.970 -11.362 -6.560) 19.165 3.774 ( 7.117 -4.372 -2.810) 8.813 3.985 ( -11.857 -7.429 5.064) 14.880 4.104 ( -13.936 -5.158 6.764) 16.327 4.626 ( 5.827 16.369 1.207) 17.417 4.759 ( -9.186 17.246 -0.128) 19.541 5.978 ( 0.009 2.793 -8.443) 8.892 6.154 ( 0.122 1.516 9.594) 9.714 6.338 ( 6.090 3.502 2.015) 7.308 6.413 ( -3.364 4.185 0.058) 5.369 6.828 ( -3.682 -0.908 -8.091) 8.936 6.845 ( 5.912 -0.361 3.343) 6.801 7.062 ( 3.599 -0.529 -4.096) 5.478 7.129 ( 0.311 -0.671 -0.482) 0.883 7.193 ( 4.155 0.243 -5.935) 7.249 7.370 ( -3.823 -0.067 3.816) 5.402 7.898 ( 8.154 -0.002 -6.449) 10.396 8.183 ( -6.575 -1.078 7.948) 10.371 8.830 ( -4.897 -3.108 -5.822) 8.218 8.951 ( -0.102 -2.752 11.154) 11.489 13.069 ( -2.315 -3.362 -6.358) 7.555 13.181 ( -1.053 1.628 6.382) 6.670 14.673 ( -4.115 2.868 -5.520) 7.458 14.696 ( 4.388 1.828 5.502) 7.271 15.117 ( -0.902 -0.269 -1.679) 1.925 15.128 ( 3.631 0.445 3.429) 5.014 15.660 ( 8.982 -4.485 -4.529) 11.014 15.872 ( -8.936 -1.797 -1.113) 9.183 ======================= Grid point 32 (19/90) ======================= q-point: ( 0.63 -0.03 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.929 ( -9.399 4.941 3.906) 11.314 2.031 ( -1.694 4.004 2.544) 5.037 2.263 ( 0.302 -0.918 7.043) 7.109 2.294 ( 13.916 -1.133 -2.409) 14.169 2.970 ( -3.092 -13.226 -1.113) 13.628 3.007 ( 2.560 -9.148 -3.965) 10.294 3.154 ( -3.289 -7.717 0.678) 8.416 3.205 ( 4.074 -7.673 -2.002) 8.915 3.548 ( -5.139 -3.925 -2.507) 6.936 3.671 ( 6.921 -6.186 -0.699) 9.309 3.875 ( -3.148 2.328 -2.995) 4.930 3.995 ( 1.412 3.244 3.693) 5.114 4.900 ( -8.842 15.663 -0.816) 18.005 5.078 ( 6.514 12.568 0.489) 14.164 6.066 ( 0.151 5.086 -4.663) 6.902 6.217 ( 1.824 3.448 9.087) 9.889 6.361 ( -6.279 4.002 -3.300) 8.144 6.586 ( 3.372 5.578 5.023) 8.229 6.753 ( 0.180 -0.283 -2.819) 2.839 6.946 ( 4.951 -1.380 6.289) 8.122 7.101 ( 2.177 -1.131 -0.864) 2.601 7.118 ( 0.258 -1.165 2.270) 2.564 7.259 ( -1.217 -0.241 -2.402) 2.704 7.297 ( 0.437 -0.284 -0.251) 0.578 8.013 ( 2.722 -1.468 -4.313) 5.307 8.033 ( -4.246 -0.378 4.996) 6.567 8.677 ( -2.926 -4.092 -10.350) 11.508 8.871 ( -0.137 -4.401 6.211) 7.613 12.945 ( -2.763 -2.529 -13.269) 13.788 13.214 ( -0.258 1.758 9.661) 9.823 14.639 ( -5.254 3.460 -4.836) 7.935 14.822 ( 4.706 0.055 2.702) 5.427 15.048 ( -2.532 1.614 -2.953) 4.211 15.272 ( 6.086 1.034 8.252) 10.306 15.646 ( -5.302 -3.329 1.209) 6.376 15.762 ( 8.759 -7.121 -0.830) 11.319 ======================= Grid point 33 (20/90) ======================= q-point: ( 0.63 -0.03 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.861 ( -9.054 9.054 9.392) 15.880 1.952 ( -6.346 6.346 8.109) 12.096 2.333 ( 1.478 -1.478 3.932) 4.453 2.621 ( 3.439 -3.439 -1.122) 4.992 2.651 ( 12.507 -12.507 -7.553) 19.232 2.944 ( 7.490 -7.490 -0.678) 10.615 2.971 ( 1.346 -1.346 3.064) 3.607 3.181 ( 7.111 -7.111 -6.145) 11.786 3.481 ( -2.048 2.048 -2.264) 3.676 3.647 ( 0.949 -0.949 3.788) 4.018 3.911 ( 1.421 -1.421 -6.285) 6.598 4.039 ( -1.859 1.859 2.926) 3.934 4.971 ( -11.132 11.132 -0.303) 15.747 5.269 ( -2.206 2.206 -1.913) 3.660 6.122 ( -3.254 3.254 -1.230) 4.763 6.315 ( -1.067 1.067 8.704) 8.834 6.320 ( -5.724 5.724 -4.291) 9.162 6.597 ( -2.307 2.307 -3.121) 4.515 6.896 ( 1.089 -1.089 7.899) 8.048 6.916 ( 4.459 -4.459 9.405) 11.324 7.102 ( 0.990 -0.990 0.754) 1.590 7.128 ( 0.851 -0.851 0.280) 1.236 7.190 ( -2.422 2.422 2.598) 4.300 7.332 ( 1.972 -1.972 -3.879) 4.778 7.944 ( -3.642 3.642 4.118) 6.595 8.059 ( 3.136 -3.136 -5.864) 7.353 8.603 ( 1.147 -1.147 -11.400) 11.515 8.820 ( 2.645 -2.645 3.854) 5.371 12.893 ( -0.350 0.350 -15.087) 15.095 13.228 ( -1.119 1.119 10.610) 10.727 14.619 ( -4.036 4.036 -3.692) 6.798 14.857 ( 1.252 -1.252 -1.531) 2.341 15.059 ( 0.038 -0.038 -0.820) 0.821 15.384 ( 2.507 -2.507 0.897) 3.657 15.505 ( -3.757 3.757 14.455) 15.400 15.788 ( 10.790 -10.790 -3.458) 15.646 ======================= Grid point 36 (21/90) ======================= q-point: (-0.16 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 0.000 -14.641 -14.428) 20.556 0.648 ( 0.000 -19.397 -14.977) 24.506 1.208 ( 0.000 -27.188 -34.435) 43.874 2.567 ( -0.000 5.282 -0.508) 5.307 2.987 ( -0.000 2.034 -4.282) 4.741 3.139 ( 0.000 -2.269 5.759) 6.190 3.174 ( 0.000 -6.853 2.864) 7.427 3.208 ( 0.000 -0.779 3.195) 3.289 3.209 ( 0.000 -2.224 -0.217) 2.234 4.097 ( 0.000 -3.233 9.492) 10.027 4.153 ( -0.000 -4.056 17.301) 17.770 4.913 ( -0.000 7.636 -3.113) 8.246 4.956 ( -0.000 3.138 -1.454) 3.458 5.397 ( -0.000 34.607 -16.248) 38.231 5.864 ( 0.000 -8.336 3.627) 9.091 5.908 ( -0.000 2.014 -5.309) 5.678 6.347 ( -0.000 3.566 3.677) 5.122 6.431 ( -0.000 1.094 -4.098) 4.241 6.537 ( 0.000 -1.656 -8.476) 8.636 6.701 ( 0.000 -2.340 -8.366) 8.688 6.842 ( 0.000 -0.352 -4.986) 4.998 6.905 ( 0.000 -2.805 -3.290) 4.324 6.988 ( 0.000 0.122 -6.817) 6.819 7.307 ( 0.000 -5.851 -2.095) 6.214 7.507 ( -0.000 -0.109 2.197) 2.199 8.507 ( -0.000 1.596 2.353) 2.843 9.011 ( 0.000 -23.441 30.528) 38.489 9.238 ( -0.000 3.919 4.598) 6.042 13.230 ( -0.000 0.918 7.585) 7.640 13.302 ( 0.000 -3.028 5.442) 6.227 14.674 ( -0.000 6.023 -6.206) 8.648 14.689 ( 0.000 -2.446 -0.009) 2.446 14.766 ( 0.000 0.423 -7.004) 7.017 15.233 ( 0.000 -0.242 0.105) 0.263 15.304 ( 0.000 -2.897 -1.384) 3.211 16.409 ( -0.000 24.003 -23.638) 33.688 ======================= Grid point 38 (22/90) ======================= q-point: (-0.16 -0.04 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 19.919 0.202 -8.469) 21.645 1.066 ( 18.246 6.176 -9.892) 21.655 1.990 ( 27.569 17.440 -16.913) 36.746 2.433 ( -4.960 -2.450 0.822) 5.593 2.921 ( -2.184 -2.299 -4.586) 5.575 3.133 ( -2.622 -2.567 5.679) 6.761 3.190 ( 0.743 -0.922 -0.695) 1.373 3.267 ( 1.852 0.726 0.035) 1.989 3.301 ( 5.683 -3.441 1.471) 6.805 3.866 ( -2.233 -8.689 8.836) 12.592 4.479 ( -10.702 -3.866 4.108) 12.097 4.541 ( -0.079 5.524 6.167) 8.280 4.766 ( -17.773 -9.861 -8.887) 22.183 5.030 ( -2.949 8.899 -0.984) 9.426 5.883 ( -1.566 1.932 -4.573) 5.206 6.099 ( 9.711 4.673 4.755) 11.779 6.303 ( -0.989 -0.229 3.089) 3.251 6.449 ( -0.188 3.678 -1.829) 4.112 6.581 ( 4.921 -1.474 -4.326) 6.716 6.772 ( 3.346 0.943 -8.117) 8.830 6.802 ( -0.750 -1.960 -4.667) 5.117 6.969 ( 0.177 -0.029 -6.409) 6.411 7.024 ( 3.212 2.582 -2.639) 4.894 7.481 ( 7.945 3.091 -2.949) 9.021 7.503 ( -0.666 -0.100 1.719) 1.846 8.462 ( -2.722 -0.546 3.195) 4.232 9.089 ( -7.455 -4.141 2.516) 8.891 9.239 ( 1.553 -0.659 20.035) 20.106 13.138 ( -5.840 -5.991 -4.246) 9.383 13.342 ( 1.045 4.374 7.763) 8.971 14.624 ( 2.413 -1.071 3.186) 4.138 14.734 ( -3.763 5.185 -6.833) 9.367 14.877 ( 8.327 2.706 1.638) 8.908 15.183 ( -1.817 -2.757 -1.055) 3.466 15.337 ( 2.641 -3.334 -4.666) 6.313 16.076 ( -7.701 -2.321 -11.973) 14.423 ======================= Grid point 39 (23/90) ======================= q-point: (-0.16 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( 19.650 0.678 -8.727) 21.511 1.556 ( 14.996 11.009 -4.136) 19.057 2.307 ( -3.276 -2.349 1.777) 4.405 2.638 ( 8.051 5.994 -2.131) 10.261 2.827 ( -1.787 -3.163 -5.666) 6.730 3.070 ( -0.954 -9.834 0.856) 9.918 3.118 ( 3.524 0.623 -1.912) 4.057 3.176 ( -1.819 -5.520 -1.343) 5.965 3.297 ( -1.104 -1.337 -1.089) 2.048 3.710 ( -7.703 -8.998 6.994) 13.755 4.057 ( -2.817 -1.395 -2.632) 4.100 4.296 ( -12.415 -8.803 -1.016) 15.253 4.880 ( 5.531 11.631 7.049) 14.682 5.180 ( -2.225 11.114 0.152) 11.335 5.953 ( 1.598 5.737 -1.586) 6.163 6.306 ( 0.443 1.920 0.836) 2.141 6.354 ( 5.413 4.641 2.801) 7.660 6.553 ( 2.104 5.141 3.126) 6.374 6.647 ( 3.620 -2.297 -2.907) 5.180 6.784 ( 2.592 1.588 -0.505) 3.082 6.867 ( 4.155 0.847 -7.739) 8.824 6.981 ( 2.212 -0.303 -6.657) 7.021 7.120 ( 1.870 1.584 -0.806) 2.580 7.465 ( -2.328 -0.997 1.176) 2.793 7.686 ( 6.598 3.001 -3.450) 8.028 8.379 ( -3.555 -1.946 5.240) 6.625 8.809 ( -9.588 -7.385 -1.871) 12.246 9.148 ( -4.068 -4.663 11.454) 13.019 12.892 ( -5.509 -6.445 -8.657) 12.118 13.469 ( 0.209 6.519 12.657) 14.239 14.667 ( 2.880 -0.602 1.599) 3.349 14.761 ( -3.680 5.247 -9.044) 11.084 15.077 ( 0.361 -4.198 -0.106) 4.215 15.114 ( 7.294 3.089 4.198) 8.965 15.289 ( 2.199 -5.768 -6.455) 8.931 15.952 ( -4.008 -0.394 -1.475) 4.289 ======================= Grid point 40 (24/90) ======================= q-point: (-0.16 -0.04 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( 17.793 1.356 -8.686) 19.847 2.022 ( 10.068 11.362 -0.659) 15.196 2.218 ( -1.793 -2.033 1.918) 3.321 2.605 ( -7.421 -1.044 5.280) 9.168 2.730 ( -2.353 -7.896 -2.217) 8.532 2.766 ( -0.929 -8.581 -5.410) 10.187 2.863 ( -5.584 -12.897 3.088) 14.389 3.154 ( -5.083 -6.678 0.472) 8.406 3.432 ( 7.862 4.990 -4.764) 10.460 3.456 ( -1.986 -2.388 -3.643) 4.788 3.992 ( -6.593 -3.217 0.741) 7.373 4.157 ( 2.809 4.115 4.358) 6.619 5.155 ( 4.194 6.497 0.031) 7.733 5.337 ( -3.627 10.334 1.668) 11.079 6.142 ( 2.598 8.206 0.552) 8.625 6.376 ( 0.585 3.489 0.496) 3.572 6.426 ( -0.222 0.278 -2.434) 2.460 6.638 ( -0.642 -1.372 0.142) 1.522 6.760 ( 6.641 5.735 8.767) 12.404 6.901 ( 4.451 0.653 2.242) 5.026 6.966 ( 4.054 1.069 -6.010) 7.328 7.064 ( 4.937 1.874 -4.949) 7.238 7.147 ( -0.162 -0.302 -0.493) 0.600 7.386 ( -3.100 -1.226 1.278) 3.570 7.826 ( 3.669 0.978 -3.810) 5.379 8.241 ( -5.535 -3.796 6.833) 9.578 8.507 ( -6.124 -5.860 -7.277) 11.171 8.961 ( -4.218 -5.087 6.878) 9.538 12.715 ( -2.881 -3.410 -9.221) 10.244 13.574 ( -1.695 5.651 16.066) 17.115 14.697 ( -1.149 1.919 -3.869) 4.469 14.782 ( -1.719 1.969 -5.321) 5.928 14.999 ( 1.916 -4.313 -3.897) 6.120 15.223 ( 1.877 -4.121 -4.633) 6.478 15.312 ( 8.261 -0.409 2.940) 8.779 15.880 ( -3.249 -0.002 5.149) 6.089 ======================= Grid point 41 (25/90) ======================= q-point: (-0.16 -0.04 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( 8.532 -8.532 -8.684) 14.866 2.156 ( 0.344 -0.344 0.184) 0.521 2.254 ( -5.271 5.271 1.502) 7.605 2.504 ( 1.536 -1.536 0.240) 2.185 2.538 ( -0.809 0.809 9.468) 9.537 2.697 ( 5.750 -5.750 1.259) 8.229 2.720 ( 3.972 -3.972 -8.342) 10.057 2.976 ( 0.463 -0.463 0.449) 0.794 3.419 ( -0.188 0.188 -4.312) 4.320 3.562 ( 1.551 -1.551 -2.831) 3.581 3.908 ( -1.647 1.647 -0.631) 2.413 4.230 ( -0.824 0.824 5.425) 5.549 5.260 ( -0.522 0.522 -1.869) 2.010 5.406 ( -6.896 6.896 1.851) 9.926 6.265 ( -3.791 3.791 -0.156) 5.364 6.382 ( -1.681 1.681 -4.905) 5.451 6.529 ( 0.682 -0.682 -4.504) 4.606 6.539 ( -0.355 0.355 10.051) 10.063 6.900 ( 3.543 -3.543 4.100) 6.475 6.960 ( 1.106 -1.106 7.678) 7.836 7.030 ( -0.853 0.853 -7.151) 7.252 7.118 ( -0.143 0.143 -0.005) 0.202 7.166 ( 2.245 -2.245 -0.217) 3.183 7.336 ( -1.034 1.034 1.993) 2.471 7.860 ( 0.981 -0.981 -4.858) 5.052 8.114 ( -0.996 0.996 2.486) 2.858 8.399 ( 0.502 -0.502 -6.123) 6.164 8.859 ( 0.568 -0.568 5.193) 5.254 12.655 ( 0.129 -0.129 -9.326) 9.327 13.613 ( -3.808 3.808 17.380) 18.196 14.702 ( -3.507 3.507 -6.192) 7.933 14.779 ( -0.218 0.218 -2.075) 2.098 14.981 ( 3.989 -3.989 -6.990) 8.983 15.201 ( 3.021 -3.021 -4.186) 5.981 15.395 ( 4.497 -4.497 1.411) 6.515 15.843 ( -1.744 1.744 8.600) 8.947 ======================= Grid point 46 (26/90) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.437 ( -0.000 22.602 0.000) 22.602 0.486 ( -0.000 25.213 0.000) 25.213 0.799 ( -0.000 41.425 0.000) 41.425 2.562 ( 0.000 -4.498 -0.000) 4.498 2.943 ( 0.000 -2.314 -0.000) 2.314 3.168 ( -0.000 0.988 0.000) 0.988 3.184 ( -0.000 2.409 0.000) 2.409 3.226 ( -0.000 6.154 0.000) 6.154 3.324 ( 0.000 -2.056 -0.000) 2.056 4.193 ( -0.000 3.060 0.000) 3.060 4.588 ( 0.000 -11.223 -0.000) 11.223 4.789 ( 0.000 -7.563 -0.000) 7.563 4.895 ( 0.000 -6.590 -0.000) 6.590 4.938 ( 0.000 -2.365 -0.000) 2.365 5.857 ( 0.000 -2.200 -0.000) 2.200 5.912 ( -0.000 10.841 0.000) 10.841 6.353 ( 0.000 -2.111 -0.000) 2.111 6.393 ( 0.000 -1.229 -0.000) 1.229 6.520 ( -0.000 5.227 0.000) 5.227 6.559 ( -0.000 1.143 0.000) 1.143 6.791 ( -0.000 0.964 0.000) 0.964 6.877 ( -0.000 1.967 0.000) 1.967 6.923 ( 0.000 -0.082 -0.000) 0.082 7.285 ( -0.000 5.375 0.000) 5.375 7.527 ( 0.000 -0.007 -0.000) 0.007 8.530 ( 0.000 -1.432 -0.000) 1.432 9.282 ( 0.000 -4.430 -0.000) 4.430 9.578 ( 0.000 -2.503 -0.000) 2.503 13.293 ( 0.000 -2.983 -0.000) 2.983 13.308 ( 0.000 -1.574 -0.000) 1.574 14.637 ( -0.000 3.052 0.000) 3.052 14.677 ( 0.000 -2.222 -0.000) 2.222 14.708 ( -0.000 5.218 0.000) 5.218 15.222 ( 0.000 -1.552 -0.000) 1.552 15.289 ( -0.000 2.554 0.000) 2.554 15.951 ( 0.000 -1.572 -0.000) 1.572 ======================= Grid point 47 (27/90) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( -5.576 24.380 0.000) 25.009 0.962 ( 10.367 18.949 0.000) 21.600 1.821 ( 20.930 31.785 0.000) 38.057 2.443 ( -3.110 -3.560 -0.000) 4.728 2.871 ( -1.311 -3.595 -0.000) 3.827 3.179 ( -0.890 1.209 -0.000) 1.501 3.204 ( -4.992 -3.720 -0.000) 6.226 3.259 ( 1.708 2.116 0.000) 2.719 3.325 ( -5.938 4.912 -0.000) 7.707 3.963 ( -8.538 -1.335 -0.000) 8.642 4.445 ( -13.167 -16.754 -0.000) 21.309 4.601 ( -7.072 -9.116 -0.000) 11.537 4.726 ( 15.927 -3.411 0.000) 16.288 5.016 ( 8.894 -2.055 0.000) 9.129 5.841 ( 3.436 -1.734 0.000) 3.849 6.165 ( 2.966 11.305 0.000) 11.687 6.292 ( -2.240 -0.074 -0.000) 2.242 6.441 ( 4.223 1.498 0.000) 4.481 6.610 ( 0.346 3.859 0.000) 3.874 6.626 ( 0.884 4.366 0.000) 4.455 6.759 ( -1.362 -0.796 -0.000) 1.577 6.904 ( -0.964 0.500 -0.000) 1.086 6.999 ( 3.216 3.788 0.000) 4.969 7.452 ( 3.103 7.617 0.000) 8.225 7.519 ( -0.267 -0.836 -0.000) 0.878 8.493 ( -0.259 -2.293 -0.000) 2.308 9.113 ( -4.628 -8.550 -0.000) 9.722 9.470 ( -3.652 -4.829 -0.000) 6.055 13.061 ( -8.543 -6.109 -0.000) 10.502 13.424 ( 9.008 -0.325 0.000) 9.014 14.652 ( 2.297 -3.344 0.000) 4.057 14.677 ( -2.757 4.518 -0.000) 5.293 14.916 ( 4.942 8.861 0.000) 10.146 15.168 ( -1.343 -2.605 -0.000) 2.931 15.279 ( -5.610 3.023 -0.000) 6.373 15.937 ( 2.001 -2.294 0.000) 3.044 ======================= Grid point 48 (28/90) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( -0.882 21.177 0.000) 21.195 1.516 ( 12.580 15.706 0.000) 20.123 2.330 ( -4.205 -0.842 -0.000) 4.289 2.609 ( 9.077 13.799 0.000) 16.517 2.764 ( -1.761 -4.217 -0.000) 4.569 3.082 ( -8.848 -0.796 -0.000) 8.884 3.110 ( -5.661 0.207 -0.000) 5.665 3.155 ( -3.328 -1.334 -0.000) 3.586 3.284 ( -1.187 -0.916 -0.000) 1.499 3.809 ( -15.583 -16.748 -0.000) 22.877 4.006 ( 5.307 4.723 0.000) 7.104 4.272 ( -7.146 -10.162 -0.000) 12.423 4.958 ( 9.609 2.030 0.000) 9.821 5.182 ( 11.476 -1.592 0.000) 11.586 5.948 ( 8.055 1.348 0.000) 8.167 6.291 ( 0.430 2.094 0.000) 2.138 6.373 ( 1.156 4.045 0.000) 4.207 6.616 ( 6.717 5.411 0.000) 8.625 6.690 ( 2.058 1.745 0.000) 2.699 6.712 ( 0.191 3.912 0.000) 3.917 6.791 ( 2.400 4.948 0.000) 5.499 6.904 ( -1.736 2.436 -0.000) 2.991 7.112 ( 1.726 2.447 0.000) 2.994 7.475 ( -1.141 -2.399 -0.000) 2.657 7.652 ( 2.939 6.499 0.000) 7.132 8.433 ( -1.195 -2.364 -0.000) 2.649 8.788 ( -8.637 -11.757 -0.000) 14.588 9.267 ( -5.953 -6.455 -0.000) 8.781 12.799 ( -6.749 -5.183 -0.000) 8.510 13.604 ( 10.562 -1.191 0.000) 10.629 14.629 ( 2.153 -3.559 0.000) 4.160 14.714 ( -3.743 5.860 -0.000) 6.953 15.076 ( -3.296 -2.358 -0.000) 4.053 15.168 ( 2.990 8.807 0.000) 9.301 15.216 ( -4.943 1.749 -0.000) 5.244 15.934 ( 1.973 -2.056 0.000) 2.850 ======================= Grid point 49 (29/90) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( 0.679 18.643 0.000) 18.655 2.016 ( 12.430 10.396 0.000) 16.205 2.244 ( -5.438 0.931 -0.000) 5.517 2.660 ( -3.676 -4.305 -0.000) 5.661 2.663 ( -1.320 -2.631 -0.000) 2.943 2.743 ( -11.650 -1.910 -0.000) 11.805 2.895 ( -10.773 -8.984 -0.000) 14.028 3.157 ( -6.716 -4.617 -0.000) 8.150 3.382 ( 5.792 9.243 0.000) 10.908 3.422 ( -3.413 -3.783 -0.000) 5.095 3.999 ( -3.329 -6.632 -0.000) 7.420 4.199 ( 4.526 3.817 0.000) 5.920 5.156 ( 5.288 3.088 0.000) 6.124 5.353 ( 10.828 -3.793 0.000) 11.473 6.155 ( 8.929 1.291 0.000) 9.022 6.371 ( -1.611 -1.248 -0.000) 2.038 6.386 ( 2.902 3.975 0.000) 4.921 6.712 ( -0.688 -0.366 -0.000) 0.779 6.810 ( 5.456 2.560 0.000) 6.027 6.926 ( -2.622 4.101 -0.000) 4.867 6.944 ( 7.160 10.383 0.000) 12.612 6.958 ( 2.495 5.248 0.000) 5.811 7.146 ( -0.544 -0.096 -0.000) 0.553 7.397 ( -1.052 -2.877 -0.000) 3.064 7.788 ( 0.688 3.538 0.000) 3.604 8.368 ( -1.431 -1.441 -0.000) 2.031 8.375 ( -9.249 -11.606 -0.000) 14.841 9.030 ( -5.586 -5.492 -0.000) 7.834 12.624 ( -3.501 -2.705 -0.000) 4.424 13.755 ( 9.979 -4.133 0.000) 10.801 14.602 ( 2.233 -3.425 0.000) 4.089 14.752 ( -5.027 6.603 -0.000) 8.299 14.967 ( -4.501 -0.413 -0.000) 4.520 15.176 ( -2.335 1.323 -0.000) 2.684 15.346 ( -0.629 7.126 0.000) 7.154 15.930 ( 1.675 -2.032 0.000) 2.634 ======================= Grid point 50 (30/90) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( -9.106 9.106 -0.000) 12.878 2.162 ( -3.350 3.350 -0.000) 4.737 2.269 ( 5.327 -5.327 0.000) 7.533 2.515 ( -2.660 2.660 -0.000) 3.761 2.623 ( -0.945 0.945 -0.000) 1.336 2.647 ( -0.500 0.500 -0.000) 0.707 2.694 ( -4.031 4.031 -0.000) 5.701 2.977 ( -0.253 0.253 -0.000) 0.358 3.375 ( 0.055 -0.055 0.000) 0.077 3.528 ( -1.767 1.767 -0.000) 2.499 3.906 ( 1.699 -1.699 0.000) 2.403 4.283 ( 0.552 -0.552 0.000) 0.780 5.242 ( 0.158 -0.158 0.000) 0.223 5.423 ( 7.495 -7.495 0.000) 10.600 6.265 ( 3.954 -3.954 0.000) 5.592 6.334 ( 0.486 -0.486 0.000) 0.688 6.485 ( -0.222 0.222 -0.000) 0.314 6.675 ( -0.499 0.499 -0.000) 0.706 6.914 ( 0.649 -0.649 0.000) 0.917 6.946 ( -3.552 3.552 -0.000) 5.023 7.038 ( -0.719 0.719 -0.000) 1.017 7.120 ( 0.002 -0.002 0.000) 0.003 7.170 ( -1.672 1.672 -0.000) 2.365 7.355 ( 1.003 -1.003 0.000) 1.418 7.809 ( -1.049 1.049 -0.000) 1.483 8.137 ( 0.914 -0.914 0.000) 1.292 8.338 ( -0.317 0.317 -0.000) 0.449 8.910 ( -0.185 0.185 -0.000) 0.262 12.565 ( -0.229 0.229 -0.000) 0.324 13.812 ( 7.560 -7.560 0.000) 10.692 14.590 ( 2.866 -2.866 0.000) 4.054 14.768 ( -6.235 6.235 -0.000) 8.817 14.916 ( -2.597 2.597 -0.000) 3.672 15.169 ( -1.411 1.411 -0.000) 1.995 15.409 ( -4.296 4.296 -0.000) 6.075 15.925 ( 1.839 -1.839 0.000) 2.601 ======================= Grid point 56 (31/90) ======================= q-point: ( 0.27 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( -0.000 18.543 3.404) 18.853 1.473 ( -0.000 21.271 7.635) 22.600 2.355 ( 0.000 -5.111 -5.633) 7.606 2.376 ( -0.000 27.064 10.252) 28.941 2.907 ( -0.000 -1.559 9.472) 9.600 3.109 ( 0.000 -2.557 -6.121) 6.634 3.234 ( -0.000 2.193 0.271) 2.209 3.286 ( -0.000 1.310 0.742) 1.506 3.526 ( -0.000 10.685 -2.034) 10.876 3.966 ( 0.000 -9.728 -11.060) 14.729 4.301 ( -0.000 6.154 -8.427) 10.434 4.404 ( 0.000 -15.256 12.319) 19.609 4.547 ( 0.000 -17.232 3.711) 17.627 4.729 ( 0.000 -8.050 -2.771) 8.514 5.819 ( 0.000 -1.473 5.621) 5.811 6.238 ( -0.000 8.671 -6.058) 10.577 6.313 ( 0.000 1.172 -7.736) 7.825 6.389 ( 0.000 -0.441 1.456) 1.522 6.725 ( -0.000 7.660 2.215) 7.974 6.761 ( 0.000 -4.939 7.087) 8.638 6.856 ( -0.000 5.706 7.396) 9.342 7.019 ( -0.000 3.475 3.334) 4.816 7.057 ( -0.000 3.648 2.591) 4.475 7.479 ( 0.000 -2.109 -1.686) 2.700 7.628 ( -0.000 9.338 3.529) 9.983 8.407 ( 0.000 -3.334 -4.044) 5.241 8.962 ( 0.000 -9.913 -0.065) 9.913 9.250 ( 0.000 -2.422 -14.007) 14.215 13.165 ( 0.000 -2.394 -2.985) 3.827 13.193 ( 0.000 -6.374 6.085) 8.813 14.606 ( 0.000 -3.614 4.654) 5.893 14.723 ( -0.000 5.828 -7.940) 9.849 15.046 ( -0.000 12.090 -4.768) 12.997 15.143 ( 0.000 -4.162 2.683) 4.952 15.478 ( -0.000 5.961 3.997) 7.177 15.935 ( 0.000 -7.431 8.708) 11.448 ======================= Grid point 57 (32/90) ======================= q-point: ( 0.27 -0.07 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 4.942 15.014 2.370) 15.983 1.818 ( -3.376 19.595 7.172) 21.137 2.255 ( -0.118 -4.596 -10.972) 11.896 2.680 ( -1.367 -0.659 -7.260) 7.417 2.871 ( -2.183 0.369 13.345) 13.527 3.171 ( 0.716 6.043 1.238) 6.210 3.245 ( -3.084 2.193 1.403) 4.036 3.294 ( -0.850 -0.262 0.067) 0.892 3.491 ( -18.646 7.324 0.939) 20.054 3.752 ( -8.985 -6.446 -0.010) 11.058 4.026 ( -1.971 -2.509 0.867) 3.306 4.156 ( -4.225 -15.219 0.054) 15.795 4.670 ( 19.010 1.182 -3.828) 19.428 4.780 ( 14.788 -5.809 -0.962) 15.917 5.859 ( 4.550 1.146 4.021) 6.179 6.315 ( -1.236 1.513 -5.025) 5.392 6.376 ( 1.299 2.329 -5.183) 5.829 6.497 ( 6.680 4.108 -6.308) 10.064 6.665 ( 0.170 -3.136 7.813) 8.420 6.863 ( 0.659 6.036 2.590) 6.601 6.980 ( -0.685 7.654 4.154) 8.736 7.072 ( -1.589 4.614 3.967) 6.289 7.140 ( 0.627 2.804 -0.147) 2.877 7.418 ( -0.408 -3.932 -1.345) 4.176 7.801 ( 0.234 7.902 3.655) 8.710 8.327 ( -0.846 -4.720 -6.774) 8.299 8.725 ( -3.771 -10.288 5.048) 12.064 9.144 ( -3.172 -4.991 -8.331) 10.217 12.927 ( -7.588 -4.984 7.029) 11.482 13.268 ( 9.221 -4.068 -2.521) 10.389 14.568 ( 2.165 -3.302 4.235) 5.790 14.833 ( -1.194 6.563 -7.384) 9.951 15.054 ( -0.265 -4.110 1.766) 4.482 15.279 ( -0.316 10.267 -8.157) 13.117 15.542 ( -6.792 8.933 7.326) 13.402 15.833 ( 2.344 -5.572 2.642) 6.597 ======================= Grid point 58 (33/90) ======================= q-point: ( 0.27 -0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( 5.690 2.510 -0.111) 6.220 2.098 ( -0.336 11.320 2.105) 11.519 2.231 ( -0.686 5.684 -8.773) 10.476 2.521 ( -2.563 -4.743 -11.385) 12.597 2.850 ( -2.910 2.799 12.839) 13.459 2.957 ( -14.067 -4.531 -0.047) 14.779 3.088 ( -12.738 1.001 5.077) 13.749 3.208 ( -7.222 -3.115 -0.535) 7.883 3.449 ( -3.438 -4.241 4.808) 7.275 3.613 ( -3.572 14.674 3.708) 15.551 3.866 ( 0.244 -9.345 -0.651) 9.371 4.119 ( 4.018 1.331 -6.782) 7.995 4.891 ( 17.095 -10.388 0.247) 20.005 5.079 ( 10.930 4.512 0.341) 11.829 6.008 ( 6.805 1.425 1.639) 7.144 6.306 ( 1.570 -4.364 -0.696) 4.690 6.416 ( 1.628 2.414 -6.119) 6.777 6.610 ( 1.140 -1.671 -1.038) 2.273 6.783 ( 5.647 7.734 -3.271) 10.119 6.994 ( 2.035 5.086 1.178) 5.603 7.098 ( -3.540 7.051 -1.102) 7.966 7.147 ( 0.865 5.028 5.032) 7.166 7.161 ( -1.992 0.363 -0.724) 2.151 7.325 ( -0.347 -4.269 -1.114) 4.426 7.917 ( -1.481 4.814 3.744) 6.276 8.169 ( -2.323 -8.385 -7.380) 11.409 8.495 ( -3.470 -4.632 8.917) 10.631 8.973 ( -4.032 -4.372 -4.244) 7.307 12.735 ( -4.291 -2.866 8.322) 9.792 13.352 ( 8.801 -5.552 -4.706) 11.420 14.550 ( 2.010 -2.819 3.832) 5.164 14.892 ( -2.790 2.835 -4.822) 6.251 15.019 ( 0.822 0.627 0.911) 1.378 15.358 ( -3.842 3.612 0.318) 5.283 15.635 ( -5.099 11.713 -0.783) 12.799 15.788 ( -0.457 -1.675 -1.531) 2.315 ======================= Grid point 59 (34/90) ======================= q-point: (-0.73 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.985 ( 6.990 -6.990 -4.112) 10.706 2.156 ( 0.678 -0.678 -13.053) 13.088 2.346 ( -6.517 6.517 3.022) 9.699 2.614 ( -3.634 3.634 -0.424) 5.156 2.627 ( -7.119 7.119 -5.114) 11.292 2.908 ( -4.747 4.747 3.223) 7.447 2.961 ( -7.498 7.498 15.166) 18.506 3.004 ( -0.874 0.874 0.619) 1.382 3.402 ( 0.740 -0.740 3.279) 3.442 3.699 ( -3.866 3.866 -1.470) 5.661 3.811 ( 0.449 -0.449 3.654) 3.709 4.169 ( 2.635 -2.635 -7.934) 8.766 4.959 ( 13.537 -13.537 1.058) 19.174 5.237 ( 1.433 -1.433 1.302) 2.408 6.100 ( 3.243 -3.243 0.713) 4.641 6.262 ( 4.795 -4.795 1.884) 7.038 6.529 ( 0.027 -0.027 -12.520) 12.520 6.540 ( -0.280 0.280 2.363) 2.395 6.970 ( 0.236 -0.236 2.910) 2.929 7.086 ( -3.766 3.766 -7.202) 8.958 7.098 ( -3.772 3.772 -1.392) 5.513 7.118 ( -2.150 2.150 0.553) 3.090 7.230 ( 0.907 -0.907 -1.035) 1.649 7.284 ( 0.194 -0.194 0.633) 0.690 7.916 ( -0.997 0.997 4.558) 4.771 8.050 ( 1.609 -1.609 -2.560) 3.424 8.424 ( -0.488 0.488 7.026) 7.060 8.881 ( -0.190 0.190 -2.468) 2.483 12.665 ( -0.372 0.372 8.588) 8.604 13.383 ( 7.377 -7.377 -5.548) 11.816 14.541 ( 2.177 -2.177 3.586) 4.726 14.882 ( -1.496 1.496 -3.745) 4.301 15.048 ( -1.787 1.787 1.120) 2.764 15.348 ( -3.740 3.740 3.787) 6.505 15.719 ( 4.513 -4.513 -7.873) 10.134 15.752 ( -12.930 12.930 0.485) 18.293 ======================= Grid point 65 (35/90) ======================= q-point: (-0.52 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.845 ( 0.000 -12.143 -11.114) 16.462 1.916 ( -0.000 7.742 5.276) 9.369 2.323 ( 0.000 -8.904 -15.982) 18.295 2.331 ( -0.000 14.483 7.987) 16.539 3.176 ( -0.000 1.909 8.813) 9.017 3.220 ( 0.000 -2.800 -2.076) 3.485 3.292 ( 0.000 -0.851 -0.034) 0.852 3.307 ( -0.000 0.360 -0.434) 0.563 3.823 ( 0.000 -10.466 -6.487) 12.314 3.825 ( 0.000 -13.368 -3.563) 13.834 3.897 ( -0.000 -2.772 12.381) 12.687 4.177 ( -0.000 13.253 -1.479) 13.336 4.343 ( -0.000 5.158 9.941) 11.200 4.604 ( -0.000 7.769 -6.547) 10.160 5.968 ( -0.000 2.238 7.212) 7.551 6.161 ( 0.000 1.675 -12.419) 12.531 6.268 ( 0.000 -6.503 0.172) 6.505 6.436 ( -0.000 6.731 -5.188) 8.498 6.755 ( 0.000 -3.240 6.138) 6.941 6.947 ( -0.000 3.754 -3.040) 4.830 7.136 ( 0.000 -0.576 -3.200) 3.251 7.159 ( -0.000 5.616 -1.434) 5.796 7.268 ( -0.000 3.625 6.260) 7.234 7.290 ( 0.000 -4.405 -3.909) 5.890 8.044 ( 0.000 -9.007 -8.527) 12.404 8.051 ( -0.000 7.232 6.780) 9.913 8.769 ( 0.000 -4.659 10.606) 11.584 8.968 ( 0.000 -0.942 -5.693) 5.771 13.052 ( 0.000 -5.313 5.015) 7.306 13.134 ( -0.000 0.329 3.954) 3.968 14.578 ( 0.000 -1.801 3.726) 4.139 14.787 ( -0.000 5.359 -8.867) 10.360 15.015 ( 0.000 -5.475 3.597) 6.551 15.268 ( -0.000 6.616 -9.112) 11.260 15.718 ( 0.000 -8.264 1.197) 8.351 15.915 ( -0.000 12.813 0.609) 12.827 ======================= Grid point 66 (36/90) ======================= q-point: (-0.52 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( 2.595 -11.019 -13.874) 17.906 1.858 ( -0.376 -12.122 -10.068) 15.762 2.308 ( 0.780 6.127 -5.359) 8.177 2.571 ( 0.806 10.487 3.824) 11.191 3.080 ( -6.106 -3.519 -0.136) 7.049 3.153 ( -3.935 -1.257 5.058) 6.530 3.239 ( -3.525 -1.689 0.157) 3.912 3.310 ( 0.855 -0.927 -2.359) 2.675 3.444 ( -3.447 -10.589 -6.088) 12.691 3.630 ( 1.323 -8.655 -1.597) 8.900 3.891 ( 6.217 -6.460 14.122) 16.728 4.231 ( -15.421 17.142 4.011) 23.404 4.646 ( 4.280 8.212 2.354) 9.555 4.952 ( 13.417 7.065 -0.284) 15.166 6.044 ( 0.504 3.832 2.691) 4.709 6.139 ( 2.545 -8.359 1.142) 8.812 6.225 ( 2.277 2.186 -11.342) 11.773 6.565 ( 0.453 2.386 -4.113) 4.776 6.760 ( 3.280 3.256 -2.330) 5.175 7.005 ( 0.817 1.677 -3.145) 3.657 7.103 ( 0.201 -2.537 -5.160) 5.753 7.198 ( -1.931 -2.257 -3.235) 4.392 7.248 ( -2.740 4.535 -6.295) 8.227 7.332 ( 0.994 1.873 5.660) 6.044 7.859 ( 0.894 -10.060 -7.199) 12.403 8.160 ( -1.671 5.635 6.796) 8.985 8.664 ( -1.260 -4.252 12.804) 13.550 8.928 ( -2.001 -0.596 0.078) 2.089 12.933 ( -2.149 -3.320 10.227) 10.965 13.146 ( 2.810 -2.667 3.735) 5.381 14.571 ( -1.133 1.370 0.978) 2.028 14.848 ( 0.669 -1.939 -2.040) 2.894 15.004 ( 3.576 3.487 -3.567) 6.138 15.352 ( -0.346 2.355 -8.693) 9.013 15.555 ( -1.689 -6.890 -0.803) 7.139 16.137 ( -5.789 15.219 -2.603) 16.489 ======================= Grid point 67 (37/90) ======================= q-point: (-0.52 -0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 7.099 -7.099 -13.784) 17.052 1.706 ( 6.591 -6.591 -17.229) 19.589 2.399 ( -2.200 2.200 -1.560) 3.481 2.726 ( -1.301 1.301 -1.637) 2.463 2.972 ( -4.021 4.021 5.781) 8.109 3.016 ( -0.563 0.563 -3.268) 3.364 3.176 ( -3.560 3.560 5.751) 7.643 3.299 ( 3.930 -3.930 -8.614) 10.251 3.354 ( 1.773 -1.773 -3.401) 4.225 3.562 ( 3.144 -3.144 0.310) 4.457 3.888 ( 6.554 -6.554 17.372) 19.689 4.253 ( -14.305 14.305 1.884) 20.317 4.770 ( -2.819 2.819 3.729) 5.458 5.168 ( 2.883 -2.883 0.599) 4.121 6.072 ( 7.125 -7.125 3.029) 10.522 6.088 ( -1.841 1.841 -0.997) 2.788 6.299 ( -0.210 0.210 -10.296) 10.300 6.553 ( -0.584 0.584 -2.030) 2.191 6.901 ( 0.441 -0.441 -8.030) 8.054 7.030 ( -1.375 1.375 -6.823) 7.095 7.066 ( 2.462 -2.462 -4.930) 6.035 7.156 ( 0.026 -0.026 -1.197) 1.198 7.233 ( -4.420 4.420 -7.303) 9.614 7.368 ( 0.143 -0.143 4.876) 4.880 7.758 ( 5.915 -5.915 -5.409) 9.962 8.199 ( -3.829 3.829 7.086) 8.918 8.602 ( 1.510 -1.510 12.541) 12.721 8.898 ( -1.219 1.219 2.849) 3.329 12.877 ( 0.484 -0.484 12.865) 12.883 13.144 ( 3.620 -3.620 2.088) 5.529 14.573 ( -2.343 2.343 -0.029) 3.314 14.822 ( 2.233 -2.233 -0.331) 3.175 15.134 ( -2.746 2.746 -1.010) 4.012 15.344 ( 4.326 -4.326 -12.089) 13.549 15.454 ( -0.631 0.631 -1.364) 1.630 16.234 ( -12.454 12.454 -3.832) 18.024 ======================= Grid point 71 (38/90) ======================= q-point: ( 0.48 -0.08 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( -15.905 4.387 11.611) 20.175 1.673 ( -13.619 6.220 8.436) 17.185 2.288 ( 6.123 0.219 0.293) 6.134 2.647 ( 4.505 1.502 -1.626) 5.020 2.933 ( -0.322 -4.351 4.275) 6.108 3.043 ( -0.885 -11.154 -1.862) 11.343 3.155 ( 4.906 -7.912 -1.385) 9.412 3.245 ( -7.867 4.340 7.935) 11.987 3.321 ( -0.274 -0.662 2.334) 2.441 3.626 ( -0.810 -2.851 -1.107) 3.164 4.063 ( 8.021 -5.503 -2.024) 9.936 4.214 ( 9.500 -6.699 -11.070) 16.053 4.780 ( -6.402 11.299 -1.779) 13.108 5.177 ( 2.869 9.967 -0.211) 10.374 6.028 ( -1.170 2.714 5.696) 6.417 6.221 ( 0.949 3.467 -4.821) 6.014 6.292 ( -7.841 5.966 -4.073) 10.661 6.559 ( 0.588 4.033 2.099) 4.584 6.733 ( -2.258 0.140 4.026) 4.618 6.845 ( 1.371 -3.097 7.628) 8.346 7.005 ( -2.900 1.105 6.470) 7.176 7.100 ( -0.774 -1.017 4.814) 4.981 7.144 ( -1.532 0.745 1.991) 2.620 7.425 ( 2.241 -0.561 -3.163) 3.916 7.775 ( -6.832 3.007 5.714) 9.400 8.255 ( 4.764 -2.709 -7.425) 9.229 8.846 ( 5.427 -5.188 1.822) 7.726 8.890 ( 0.238 -2.799 -14.411) 14.682 13.066 ( 3.526 -2.898 7.899) 9.123 13.191 ( -1.588 0.691 -14.959) 15.059 14.621 ( -3.603 1.274 -2.711) 4.686 14.881 ( 3.540 5.113 0.204) 6.222 15.046 ( -2.130 3.603 -0.429) 4.208 15.164 ( 0.003 -1.538 9.440) 9.565 15.416 ( -4.199 -5.779 6.133) 9.415 15.976 ( 8.429 -5.293 0.890) 9.992 ======================= Grid point 74 (39/90) ======================= q-point: (-0.31 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( 0.000 -13.158 -14.711) 19.737 1.300 ( 0.000 -18.657 -15.155) 24.037 2.278 ( 0.000 -19.725 -27.617) 33.937 2.434 ( -0.000 7.899 0.751) 7.935 3.017 ( -0.000 -0.481 6.368) 6.386 3.073 ( 0.000 0.533 -6.717) 6.738 3.201 ( 0.000 -0.897 0.339) 0.959 3.228 ( 0.000 -6.754 4.230) 7.970 3.308 ( 0.000 -6.189 -1.378) 6.341 3.827 ( -0.000 3.254 15.887) 16.217 3.958 ( 0.000 -6.033 14.057) 15.297 4.807 ( -0.000 9.866 -2.719) 10.234 4.849 ( -0.000 8.737 1.503) 8.865 5.001 ( -0.000 21.833 -0.362) 21.836 5.972 ( 0.000 -9.739 3.160) 10.238 6.015 ( 0.000 2.353 -10.429) 10.692 6.204 ( -0.000 4.164 3.743) 5.599 6.508 ( -0.000 2.766 -6.949) 7.479 6.692 ( 0.000 -1.039 -4.147) 4.275 6.910 ( 0.000 -3.798 -7.130) 8.078 6.941 ( 0.000 1.128 -5.882) 5.989 7.057 ( 0.000 -2.878 -6.366) 6.986 7.155 ( 0.000 1.127 -10.598) 10.658 7.444 ( -0.000 0.244 4.484) 4.490 7.528 ( 0.000 -9.954 -4.876) 11.084 8.388 ( -0.000 3.719 5.143) 6.346 8.848 ( 0.000 -8.443 18.125) 19.995 9.047 ( -0.000 4.131 5.548) 6.917 13.062 ( -0.000 -0.757 8.637) 8.670 13.227 ( 0.000 -3.548 9.067) 9.737 14.652 ( -0.000 5.828 -3.278) 6.686 14.750 ( 0.000 -2.077 -1.902) 2.816 14.891 ( 0.000 0.528 -6.060) 6.083 15.267 ( 0.000 0.521 -4.223) 4.255 15.422 ( 0.000 -5.736 -2.053) 6.092 16.362 ( -0.000 15.968 -11.001) 19.390 ======================= Grid point 75 (40/90) ======================= q-point: (-0.31 -0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 6.044 -6.044 -19.420) 21.218 1.060 ( 8.921 -8.921 -18.526) 22.414 2.075 ( 14.278 -14.278 -34.368) 39.861 2.529 ( -4.473 4.473 -0.020) 6.326 2.987 ( -0.230 0.230 3.872) 3.886 3.098 ( -1.025 1.025 -2.153) 2.596 3.102 ( 3.737 -3.737 6.631) 8.479 3.206 ( 0.801 -0.801 -1.027) 1.528 3.257 ( 2.176 -2.176 -1.680) 3.506 3.739 ( -4.359 4.359 11.061) 12.662 4.027 ( 8.470 -8.470 19.728) 23.080 4.786 ( -11.381 11.381 -0.903) 16.120 5.061 ( 1.988 -1.988 -0.974) 2.975 5.241 ( -15.416 15.416 4.336) 22.228 5.866 ( 6.263 -6.263 3.223) 9.426 6.041 ( -1.303 1.303 -9.411) 9.590 6.284 ( -3.798 3.798 -0.552) 5.399 6.520 ( -1.096 1.096 -5.154) 5.382 6.707 ( 0.750 -0.750 -8.952) 9.015 6.869 ( 1.831 -1.831 -7.251) 7.699 6.943 ( -1.164 1.164 -7.513) 7.692 7.038 ( 2.585 -2.585 -4.949) 6.153 7.156 ( -1.348 1.348 -11.282) 11.442 7.415 ( 5.728 -5.728 -4.192) 9.120 7.446 ( 0.453 -0.453 4.614) 4.659 8.430 ( -1.755 1.755 4.724) 5.337 8.721 ( 7.889 -7.889 16.333) 19.780 9.086 ( -2.443 2.443 7.805) 8.535 13.081 ( 1.489 -1.489 12.305) 12.484 13.140 ( 2.610 -2.610 8.625) 9.381 14.704 ( -4.081 4.081 -4.257) 7.172 14.727 ( -0.303 0.303 -1.295) 1.365 14.994 ( 1.731 -1.731 -11.698) 11.952 15.201 ( -1.046 1.046 -0.024) 1.480 15.369 ( 2.441 -2.441 -2.468) 4.243 16.551 ( -12.380 12.380 -10.746) 20.543 ======================= Grid point 78 (41/90) ======================= q-point: (-0.31 -0.09 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.827 ( 15.369 5.694 -5.966) 17.442 1.950 ( 15.878 0.031 -8.479) 18.000 2.144 ( -8.744 3.000 2.116) 9.483 2.470 ( -12.376 -1.499 10.150) 16.076 2.957 ( 2.041 -8.451 -3.710) 9.453 3.053 ( -5.051 -12.578 1.315) 13.618 3.100 ( 4.380 -11.632 -2.778) 12.736 3.245 ( -3.683 -4.543 1.290) 5.989 3.476 ( 11.143 1.693 -7.871) 13.747 3.622 ( -1.942 -7.128 -4.464) 8.631 3.975 ( -1.519 2.936 6.115) 6.951 4.024 ( -9.276 -3.013 4.089) 10.576 4.929 ( 8.227 14.401 2.252) 16.738 5.071 ( -7.738 14.647 0.118) 16.566 6.053 ( 1.230 5.003 -5.880) 7.818 6.203 ( -0.402 3.653 7.652) 8.489 6.427 ( 3.905 5.471 -0.658) 6.753 6.509 ( -1.393 5.336 2.269) 5.963 6.794 ( -1.468 -2.579 -7.783) 8.330 6.837 ( 4.851 -0.640 3.514) 6.024 7.054 ( 2.455 -0.081 -4.155) 4.827 7.115 ( 0.415 -0.644 -0.194) 0.790 7.197 ( 3.957 0.019 -5.020) 6.392 7.365 ( -3.985 -0.613 3.297) 5.208 7.903 ( 6.419 0.530 -6.045) 8.833 8.153 ( -5.913 -1.936 7.725) 9.919 8.749 ( -4.549 -5.129 -6.528) 9.466 8.880 ( -0.701 -4.443 10.737) 11.641 13.002 ( -3.169 -3.337 -11.707) 12.579 13.211 ( 0.551 1.464 13.738) 13.826 14.708 ( 4.330 1.121 1.452) 4.702 14.769 ( -5.688 4.647 -2.830) 7.871 15.115 ( -3.306 0.390 -6.004) 6.865 15.148 ( 6.123 1.764 6.492) 9.096 15.545 ( 8.516 -7.233 -7.836) 13.647 15.821 ( -7.746 -3.429 3.536) 9.180 ======================= Grid point 79 (42/90) ======================= q-point: ( 0.69 -0.09 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.045 ( -8.569 7.028 2.972) 11.474 2.099 ( -7.330 3.434 3.731) 8.913 2.245 ( 13.673 -1.613 -7.538) 15.697 2.306 ( 7.325 2.272 7.799) 10.938 2.686 ( -3.591 -14.395 -2.826) 15.103 2.818 ( 4.950 -9.917 1.419) 11.174 3.003 ( -1.792 -7.449 -0.465) 7.676 3.045 ( 4.628 -8.073 -3.557) 9.962 3.515 ( -1.503 -0.380 -4.571) 4.826 3.608 ( 3.050 -1.571 1.208) 3.637 3.922 ( -2.156 2.394 -4.821) 5.799 4.057 ( -0.065 2.988 6.807) 7.435 5.167 ( -8.678 11.728 0.652) 14.604 5.261 ( 2.717 6.655 -1.493) 7.341 6.178 ( -1.921 6.211 -2.416) 6.935 6.299 ( 1.729 4.830 7.492) 9.080 6.438 ( -6.106 3.829 -5.850) 9.283 6.657 ( -2.821 0.944 -2.125) 3.656 6.757 ( 7.346 1.256 5.097) 9.029 6.889 ( 3.097 -4.418 7.634) 9.348 7.089 ( 0.755 0.007 -1.751) 1.907 7.111 ( 0.290 0.483 0.963) 1.116 7.249 ( -0.880 -0.870 -1.609) 2.030 7.285 ( 0.565 -0.861 0.297) 1.072 7.987 ( 2.608 -1.165 -5.776) 6.444 8.031 ( -3.575 0.286 5.115) 6.247 8.599 ( -1.037 -3.716 -9.937) 10.660 8.786 ( 0.736 -4.105 6.995) 8.144 12.911 ( -1.466 -1.089 -15.425) 15.533 13.240 ( -0.220 1.052 15.600) 15.637 14.715 ( -5.752 4.259 -3.030) 7.771 14.807 ( 3.618 -1.470 -0.913) 4.010 15.083 ( -2.618 2.229 -4.530) 5.687 15.300 ( 5.375 1.394 4.238) 6.986 15.566 ( 6.759 -6.097 -4.897) 10.336 15.632 ( -2.998 -4.690 8.745) 10.366 ======================= Grid point 83 (43/90) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.421 ( 0.000 -0.000 -22.334) 22.334 0.421 ( 0.000 -0.000 -22.334) 22.334 0.896 ( 0.000 -0.000 -46.967) 46.967 2.626 ( 0.000 -0.000 -1.323) 1.323 3.015 ( 0.000 -0.000 -4.822) 4.822 3.092 ( -0.000 0.000 5.068) 5.068 3.092 ( -0.000 0.000 5.068) 5.068 3.187 ( 0.000 -0.000 -0.996) 0.996 3.187 ( 0.000 -0.000 -0.996) 0.996 4.065 ( -0.000 0.000 9.585) 9.585 4.065 ( -0.000 0.000 9.585) 9.585 4.986 ( 0.000 -0.000 -2.143) 2.143 4.986 ( 0.000 -0.000 -2.143) 2.143 5.775 ( -0.000 0.000 1.854) 1.854 5.929 ( 0.000 -0.000 -5.114) 5.114 5.938 ( -0.000 0.000 14.610) 14.610 6.442 ( 0.000 -0.000 -3.966) 3.966 6.442 ( 0.000 -0.000 -3.966) 3.966 6.562 ( 0.000 -0.000 -0.527) 0.527 6.679 ( 0.000 -0.000 -7.825) 7.825 6.836 ( 0.000 -0.000 -5.724) 5.724 6.836 ( 0.000 -0.000 -5.724) 5.724 6.991 ( 0.000 -0.000 -6.772) 6.772 7.248 ( 0.000 -0.000 -1.643) 1.643 7.505 ( -0.000 0.000 2.323) 2.323 8.523 ( -0.000 0.000 2.190) 2.190 8.523 ( -0.000 0.000 2.190) 2.190 9.276 ( -0.000 0.000 5.116) 5.116 13.239 ( -0.000 0.000 8.153) 8.153 13.239 ( -0.000 0.000 8.153) 8.153 14.658 ( 0.000 -0.000 -0.052) 0.052 14.780 ( 0.000 -0.000 -7.825) 7.825 14.780 ( 0.000 -0.000 -7.825) 7.825 15.217 ( -0.000 0.000 2.031) 2.031 15.275 ( 0.000 -0.000 -1.061) 1.061 16.833 ( 0.000 -0.000 -1.737) 1.737 ======================= Grid point 85 (44/90) ======================= q-point: (-0.10 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 10.522 10.522 -11.157) 18.598 1.275 ( 13.846 13.846 -6.048) 20.494 2.355 ( 19.004 19.004 -10.940) 29.017 2.373 ( -3.530 -3.530 0.077) 4.992 2.871 ( -2.631 -2.631 -3.698) 5.247 3.089 ( -1.605 -1.605 2.021) 3.039 3.145 ( -4.023 -4.023 2.134) 6.076 3.215 ( -2.485 -2.485 -2.067) 4.077 3.299 ( 0.775 0.775 -1.193) 1.619 3.791 ( -1.703 -1.703 10.503) 10.775 4.223 ( -13.338 -13.338 -4.675) 19.434 4.538 ( -12.782 -12.782 -5.496) 18.894 4.753 ( 8.459 8.459 12.983) 17.654 5.160 ( 4.213 4.213 -0.759) 6.006 5.920 ( 1.846 1.846 -2.404) 3.549 6.221 ( 7.470 7.470 3.900) 11.262 6.303 ( 0.189 0.189 1.025) 1.060 6.523 ( 3.060 3.060 -0.452) 4.351 6.569 ( 1.544 1.544 -3.008) 3.717 6.774 ( -0.628 -0.628 -3.023) 3.151 6.805 ( 2.388 2.388 -8.313) 8.973 6.963 ( -0.070 -0.070 -6.715) 6.715 7.077 ( 2.602 2.602 -1.769) 4.083 7.495 ( -0.895 -0.895 1.399) 1.887 7.566 ( 5.637 5.637 -3.182) 8.584 8.436 ( -2.259 -2.259 3.948) 5.079 8.976 ( -7.574 -7.574 0.995) 10.757 9.211 ( -2.432 -2.432 15.736) 16.108 13.010 ( -6.781 -6.781 -8.080) 12.540 13.428 ( 3.840 3.840 12.771) 13.877 14.621 ( 1.103 1.103 2.448) 2.903 14.810 ( 0.739 0.739 -12.637) 12.681 14.952 ( 6.025 6.025 5.821) 10.318 15.122 ( -2.713 -2.713 0.177) 3.841 15.286 ( -1.569 -1.569 -6.178) 6.565 16.021 ( -3.274 -3.274 -5.948) 7.538 ======================= Grid point 86 (45/90) ======================= q-point: (-0.10 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( 10.524 10.524 -9.712) 17.772 1.792 ( 12.993 12.993 -1.841) 18.467 2.259 ( -2.447 -2.447 -0.067) 3.461 2.688 ( -0.436 -0.436 1.388) 1.519 2.772 ( -2.403 -2.403 -5.078) 6.110 2.853 ( -9.203 -9.203 -0.134) 13.015 3.033 ( -9.342 -9.342 3.531) 13.675 3.230 ( 0.523 0.523 -1.491) 1.664 3.272 ( 4.776 4.776 -4.728) 8.245 3.540 ( -6.924 -6.924 0.163) 9.793 4.094 ( 3.458 3.458 2.074) 5.312 4.132 ( -8.062 -8.062 0.612) 11.418 5.052 ( 6.856 6.856 3.244) 10.225 5.331 ( 4.325 4.325 1.171) 6.228 6.062 ( 5.336 5.336 0.858) 7.595 6.348 ( 2.079 2.079 0.685) 3.019 6.424 ( 1.720 1.720 -3.366) 4.153 6.627 ( 1.016 1.016 -0.120) 1.442 6.650 ( 4.617 4.617 6.688) 9.347 6.829 ( 3.142 3.142 2.354) 5.028 6.898 ( 2.585 2.585 -8.317) 9.085 6.996 ( 2.070 2.070 -6.639) 7.256 7.142 ( 0.732 0.732 -0.454) 1.131 7.436 ( -2.084 -2.084 1.037) 3.124 7.752 ( 3.842 3.842 -3.618) 6.528 8.327 ( -3.569 -3.569 6.437) 8.180 8.653 ( -8.525 -8.525 -4.530) 12.879 9.052 ( -5.127 -5.127 9.218) 11.727 12.786 ( -4.612 -4.612 -9.232) 11.304 13.563 ( 2.950 2.950 16.832) 17.341 14.671 ( 1.278 1.278 0.517) 1.879 14.841 ( 0.819 0.819 -16.997) 17.036 14.984 ( -3.063 -3.063 1.923) 4.739 15.189 ( 4.778 4.778 3.922) 7.812 15.219 ( -1.452 -1.452 -4.119) 4.603 15.929 ( -1.917 -1.917 2.311) 3.562 ======================= Grid point 87 (46/90) ======================= q-point: (-0.10 -0.10 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( 7.314 7.314 -9.210) 13.849 2.177 ( -2.003 -2.003 -1.548) 3.228 2.223 ( 8.227 8.227 1.025) 11.680 2.544 ( -5.478 -5.478 -0.213) 7.749 2.628 ( -1.197 -1.197 2.532) 3.046 2.640 ( -7.381 -7.381 7.412) 12.802 2.696 ( -1.416 -1.416 -6.240) 6.553 3.031 ( -5.434 -5.434 0.617) 7.709 3.427 ( -0.735 -0.735 -4.193) 4.320 3.516 ( 3.332 3.332 -3.674) 5.975 3.943 ( -2.095 -2.095 -0.084) 2.964 4.218 ( 2.035 2.035 4.958) 5.733 5.239 ( 2.608 2.608 -1.696) 4.059 5.456 ( 1.838 1.838 2.348) 3.503 6.266 ( 3.874 3.874 0.558) 5.508 6.408 ( -0.868 -0.868 -6.271) 6.391 6.455 ( 3.600 3.600 1.904) 5.436 6.600 ( -2.735 -2.735 2.666) 4.698 6.836 ( 2.872 2.872 6.537) 7.696 6.929 ( 2.018 2.018 6.130) 6.761 7.008 ( 2.824 2.824 -7.743) 8.712 7.111 ( 2.839 2.839 -1.209) 4.194 7.135 ( -1.000 -1.000 -0.592) 1.533 7.360 ( -1.387 -1.387 1.707) 2.600 7.844 ( 0.884 0.884 -4.424) 4.597 8.163 ( -3.864 -3.864 4.141) 6.856 8.421 ( -2.870 -2.870 -6.637) 7.779 8.882 ( -2.890 -2.890 6.012) 7.270 12.669 ( -1.536 -1.536 -9.402) 9.650 13.641 ( 1.048 1.048 19.523) 19.580 14.706 ( 0.486 0.486 -1.139) 1.330 14.866 ( 0.382 0.382 -19.939) 19.947 14.890 ( -1.422 -1.422 1.393) 2.446 15.177 ( -0.528 -0.528 -2.322) 2.439 15.333 ( 2.152 2.152 2.275) 3.799 15.870 ( -1.012 -1.012 7.731) 7.862 ======================= Grid point 92 (47/90) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( -0.000 21.207 0.000) 21.207 0.957 ( -0.000 24.041 0.000) 24.041 1.570 ( -0.000 39.101 0.000) 39.101 2.475 ( 0.000 -3.893 -0.000) 3.893 2.883 ( 0.000 -3.893 -0.000) 3.893 3.194 ( -0.000 1.713 0.000) 1.713 3.235 ( -0.000 2.650 0.000) 2.650 3.268 ( 0.000 -3.801 -0.000) 3.801 3.371 ( -0.000 8.676 0.000) 8.676 4.274 ( -0.000 5.228 0.000) 5.228 4.341 ( 0.000 -13.451 -0.000) 13.451 4.575 ( 0.000 -14.540 -0.000) 14.540 4.725 ( 0.000 -10.901 -0.000) 10.901 4.871 ( 0.000 -4.749 -0.000) 4.749 5.807 ( 0.000 -2.752 -0.000) 2.752 6.140 ( -0.000 11.698 0.000) 11.698 6.342 ( -0.000 0.961 0.000) 0.961 6.371 ( 0.000 -0.703 -0.000) 0.703 6.609 ( -0.000 4.617 0.000) 4.617 6.619 ( -0.000 5.097 0.000) 5.097 6.779 ( 0.000 -2.900 -0.000) 2.900 6.927 ( -0.000 3.098 0.000) 3.098 6.950 ( -0.000 3.280 0.000) 3.280 7.422 ( -0.000 8.479 0.000) 8.479 7.521 ( 0.000 -0.723 -0.000) 0.723 8.493 ( 0.000 -2.315 -0.000) 2.315 9.158 ( 0.000 -8.478 -0.000) 8.478 9.508 ( 0.000 -4.745 -0.000) 4.745 13.216 ( 0.000 -4.980 -0.000) 4.980 13.263 ( 0.000 -3.066 -0.000) 3.066 14.622 ( 0.000 -3.260 -0.000) 3.260 14.717 ( -0.000 5.111 0.000) 5.111 14.857 ( -0.000 10.400 0.000) 10.400 15.180 ( 0.000 -2.862 -0.000) 2.862 15.353 ( -0.000 3.911 0.000) 3.911 15.907 ( 0.000 -3.091 -0.000) 3.091 ======================= Grid point 93 (48/90) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( -7.022 24.013 0.000) 25.018 1.317 ( 7.732 17.813 0.000) 19.419 2.395 ( 9.653 24.027 0.000) 25.893 2.402 ( -1.278 2.561 -0.000) 2.862 2.787 ( -0.716 -5.192 -0.000) 5.241 3.138 ( -3.961 -2.492 -0.000) 4.679 3.205 ( -2.110 1.366 -0.000) 2.513 3.288 ( 0.560 0.857 0.000) 1.024 3.413 ( -15.050 3.944 -0.000) 15.558 3.951 ( -2.243 0.526 -0.000) 2.304 4.102 ( -13.783 -18.719 -0.000) 23.246 4.398 ( -6.045 -12.007 -0.000) 13.443 4.692 ( 18.299 0.194 0.000) 18.300 4.935 ( 13.461 -6.392 0.000) 14.901 5.815 ( 5.143 -0.741 0.000) 5.196 6.310 ( -2.422 2.007 -0.000) 3.145 6.344 ( 1.515 7.165 0.000) 7.324 6.492 ( 6.261 3.919 0.000) 7.386 6.678 ( -0.410 -2.524 -0.000) 2.557 6.712 ( -0.119 4.594 0.000) 4.596 6.758 ( 1.192 6.395 0.000) 6.505 6.948 ( -2.775 3.914 -0.000) 4.798 7.072 ( 2.410 3.819 0.000) 4.515 7.490 ( -0.452 -2.324 -0.000) 2.367 7.608 ( 1.565 8.472 0.000) 8.616 8.446 ( -0.206 -2.481 -0.000) 2.489 8.917 ( -4.697 -11.871 -0.000) 12.767 9.362 ( -3.773 -6.426 -0.000) 7.451 12.950 ( -9.065 -5.474 -0.000) 10.590 13.383 ( 12.008 -3.812 0.000) 12.599 14.583 ( 2.153 -3.547 0.000) 4.150 14.789 ( -3.417 6.758 -0.000) 7.573 15.110 ( -0.733 -3.435 -0.000) 3.513 15.122 ( 1.878 12.937 0.000) 13.072 15.346 ( -7.252 3.694 -0.000) 8.138 15.879 ( 3.483 -3.655 0.000) 5.049 ======================= Grid point 94 (49/90) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( -4.541 22.724 0.000) 23.173 1.791 ( 10.609 12.459 0.000) 16.364 2.348 ( -5.032 2.736 -0.000) 5.727 2.677 ( -0.210 -4.627 -0.000) 4.632 2.715 ( -2.674 -0.979 -0.000) 2.848 3.051 ( -18.739 -1.842 -0.000) 18.829 3.092 ( -9.036 -5.641 -0.000) 10.652 3.258 ( -3.397 -1.586 -0.000) 3.749 3.272 ( 4.393 14.385 0.000) 15.040 3.540 ( -9.291 -10.737 -0.000) 14.199 4.072 ( -4.128 -10.664 -0.000) 11.436 4.102 ( 5.490 5.131 0.000) 7.514 5.004 ( 11.145 3.010 0.000) 11.545 5.089 ( 16.088 -7.964 0.000) 17.951 5.970 ( 9.528 1.054 0.000) 9.586 6.350 ( 0.616 4.030 0.000) 4.077 6.404 ( -1.715 -1.153 -0.000) 2.067 6.694 ( 3.482 2.515 0.000) 4.296 6.695 ( 6.238 0.437 0.000) 6.253 6.832 ( 3.698 8.571 0.000) 9.335 6.928 ( 0.596 7.719 0.000) 7.742 6.984 ( -3.168 5.831 -0.000) 6.636 7.151 ( 0.005 1.634 0.000) 1.634 7.416 ( -0.864 -3.798 -0.000) 3.895 7.775 ( 0.615 6.194 0.000) 6.224 8.392 ( -0.954 -1.802 -0.000) 2.039 8.544 ( -7.981 -13.574 -0.000) 15.746 9.140 ( -5.581 -6.716 -0.000) 8.732 12.714 ( -5.969 -3.805 -0.000) 7.078 13.532 ( 12.706 -5.920 0.000) 14.018 14.558 ( 2.115 -3.375 0.000) 3.982 14.851 ( -4.709 7.666 -0.000) 8.997 15.029 ( -1.556 -2.609 -0.000) 3.038 15.265 ( -6.916 3.134 -0.000) 7.593 15.373 ( -2.016 12.870 0.000) 13.027 15.880 ( 3.511 -3.558 0.000) 4.998 ======================= Grid point 95 (50/90) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.983 ( -4.595 20.018 0.000) 20.539 2.115 ( 9.092 -0.973 0.000) 9.144 2.288 ( -8.417 3.184 -0.000) 8.999 2.606 ( -3.846 -0.223 -0.000) 3.853 2.642 ( 0.286 0.789 0.000) 0.839 2.721 ( -10.408 -0.872 -0.000) 10.444 2.795 ( -6.995 -0.266 -0.000) 7.000 3.062 ( -7.714 -5.117 -0.000) 9.256 3.381 ( -0.649 -0.979 -0.000) 1.175 3.548 ( -0.628 8.293 0.000) 8.316 3.881 ( 0.906 -5.761 -0.000) 5.832 4.250 ( 2.712 1.425 0.000) 3.063 5.207 ( 14.655 -11.179 0.000) 18.432 5.207 ( 3.933 2.166 0.000) 4.490 6.146 ( 7.844 -1.912 0.000) 8.073 6.327 ( 0.305 -3.481 -0.000) 3.494 6.463 ( 1.803 3.763 0.000) 4.173 6.703 ( -1.861 -0.375 -0.000) 1.898 6.854 ( 5.191 2.015 0.000) 5.569 7.022 ( -3.445 5.543 -0.000) 6.526 7.054 ( -1.657 4.697 0.000) 4.980 7.135 ( 5.023 8.747 0.000) 10.087 7.136 ( -1.684 -0.768 -0.000) 1.851 7.339 ( 0.579 -3.065 -0.000) 3.119 7.843 ( -2.218 1.991 -0.000) 2.980 8.176 ( -4.456 -8.553 -0.000) 9.644 8.352 ( -0.921 -0.257 -0.000) 0.957 8.944 ( -3.135 -3.307 -0.000) 4.557 12.587 ( -2.213 -1.149 -0.000) 2.493 13.624 ( 11.446 -8.880 0.000) 14.487 14.539 ( 2.167 -2.802 0.000) 3.542 14.893 ( -6.089 7.315 -0.000) 9.518 14.964 ( -1.771 -0.283 -0.000) 1.793 15.221 ( -4.325 3.393 -0.000) 5.497 15.517 ( -6.923 10.889 -0.000) 12.904 15.876 ( 3.338 -3.620 0.000) 4.924 ======================= Grid point 101 (51/90) ======================= q-point: ( 0.32 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( -0.000 15.366 2.983) 15.653 1.857 ( -0.000 18.557 6.332) 19.607 2.256 ( 0.000 -5.220 -12.150) 13.224 2.691 ( -0.000 3.132 -6.588) 7.295 2.893 ( -0.000 0.082 14.594) 14.594 3.157 ( -0.000 8.235 1.015) 8.298 3.277 ( -0.000 2.350 0.563) 2.416 3.298 ( -0.000 0.022 0.385) 0.386 3.740 ( -0.000 11.542 -0.375) 11.548 3.801 ( 0.000 -6.817 -4.709) 8.285 4.155 ( 0.000 -9.085 13.288) 16.096 4.212 ( 0.000 -17.794 0.845) 17.814 4.372 ( 0.000 -1.145 -10.583) 10.645 4.604 ( 0.000 -2.459 -1.593) 2.929 5.815 ( -0.000 1.240 4.758) 4.916 6.344 ( -0.000 2.559 -9.922) 10.247 6.379 ( 0.000 -1.417 -2.681) 3.033 6.398 ( -0.000 7.716 -5.744) 9.619 6.661 ( 0.000 -4.567 9.361) 10.416 6.858 ( -0.000 5.601 3.014) 6.361 6.987 ( -0.000 7.826 4.492) 9.023 7.094 ( -0.000 4.722 2.687) 5.433 7.130 ( -0.000 3.709 0.002) 3.709 7.421 ( 0.000 -3.896 -1.467) 4.164 7.799 ( -0.000 8.472 3.763) 9.270 8.334 ( 0.000 -4.534 -6.491) 7.917 8.762 ( 0.000 -10.674 4.612) 11.628 9.175 ( 0.000 -5.083 -8.580) 9.972 13.066 ( 0.000 -6.655 5.938) 8.919 13.113 ( 0.000 -3.009 0.631) 3.074 14.547 ( 0.000 -2.308 3.295) 4.023 14.843 ( -0.000 6.478 -8.614) 10.778 15.057 ( 0.000 -4.734 2.033) 5.152 15.283 ( -0.000 11.628 -9.407) 14.957 15.618 ( -0.000 9.528 6.272) 11.407 15.800 ( 0.000 -6.895 5.199) 8.635 ======================= Grid point 102 (52/90) ======================= q-point: ( 0.32 -0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( 2.878 7.072 1.782) 7.841 2.091 ( 0.934 2.318 -6.296) 6.774 2.242 ( -0.683 10.107 -5.059) 11.323 2.583 ( -3.145 -6.791 -13.030) 15.026 2.890 ( -1.427 1.301 17.163) 17.272 3.169 ( -7.628 -3.865 -0.673) 8.578 3.261 ( -4.286 -0.875 0.542) 4.408 3.299 ( -2.243 0.810 0.087) 2.386 3.570 ( -7.841 -8.589 8.705) 14.527 3.783 ( -14.130 17.263 4.356) 22.729 3.870 ( -0.652 -13.871 -1.386) 13.955 4.054 ( 1.627 1.512 -7.654) 7.970 4.563 ( 16.878 -6.214 0.582) 17.995 4.824 ( 14.386 5.794 0.198) 15.511 5.907 ( 3.510 4.064 2.534) 5.938 6.291 ( 0.094 -6.115 -2.337) 6.547 6.399 ( 0.213 2.570 -9.511) 9.854 6.570 ( 2.280 2.729 -2.036) 4.097 6.684 ( 4.625 5.570 0.512) 7.257 6.954 ( 1.610 3.663 3.167) 5.103 7.117 ( 0.484 5.205 5.485) 7.577 7.170 ( -2.075 4.134 -1.242) 4.790 7.203 ( -2.005 5.749 -1.900) 6.378 7.332 ( -0.309 -4.657 -0.961) 4.765 7.939 ( -0.842 6.491 3.833) 7.585 8.203 ( -1.193 -8.726 -9.013) 12.601 8.554 ( -2.414 -7.085 9.610) 12.181 9.039 ( -2.606 -5.795 -4.148) 7.588 12.838 ( -6.472 -4.317 7.056) 10.503 13.179 ( 9.049 -5.231 0.863) 10.488 14.530 ( 0.287 -0.428 2.107) 2.169 14.932 ( -1.338 1.047 -5.250) 5.518 14.998 ( 1.148 1.019 -0.872) 1.765 15.420 ( -2.549 4.612 -5.636) 7.716 15.674 ( 0.049 -2.760 0.372) 2.785 15.836 ( -3.336 13.095 3.237) 13.896 ======================= Grid point 103 (53/90) ======================= q-point: (-0.68 -0.12 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.882 ( 3.101 -6.958 -5.485) 9.387 2.134 ( 2.121 -1.947 -16.130) 16.385 2.406 ( -1.893 3.390 -2.305) 4.515 2.568 ( 2.718 10.764 -2.307) 11.339 2.894 ( -12.737 -1.912 1.247) 12.940 2.923 ( 0.444 4.768 10.289) 11.349 3.110 ( -7.558 -1.299 0.572) 7.690 3.148 ( -10.689 -0.350 11.839) 15.954 3.391 ( 0.298 -1.866 2.529) 3.157 3.686 ( 2.637 -6.952 -1.610) 7.608 3.918 ( -9.196 14.800 3.060) 17.691 4.091 ( 5.157 -4.787 -11.525) 13.504 4.707 ( 11.963 -7.940 5.587) 15.407 5.152 ( 7.835 2.622 0.680) 8.290 6.042 ( 2.400 2.375 0.708) 3.449 6.178 ( 3.766 -8.095 1.111) 8.997 6.485 ( 1.811 4.106 -9.387) 10.405 6.588 ( -2.013 -0.680 -3.768) 4.326 6.915 ( 4.282 5.374 0.946) 6.937 7.077 ( 2.935 3.043 -1.435) 4.465 7.159 ( -1.862 0.393 -0.159) 1.909 7.185 ( 0.387 -0.519 -2.099) 2.196 7.250 ( -6.595 6.405 -4.049) 10.045 7.277 ( 0.671 0.609 2.186) 2.366 7.946 ( -2.230 -5.367 1.179) 5.930 8.046 ( -0.551 -0.032 -0.965) 1.112 8.440 ( -0.973 -1.635 7.859) 8.086 8.899 ( -1.450 -3.319 -0.886) 3.729 12.693 ( -2.593 -1.470 7.908) 8.451 13.231 ( 8.470 -7.037 -0.285) 11.015 14.529 ( -0.763 0.695 1.403) 1.742 14.891 ( 0.203 -1.732 -2.834) 3.328 15.080 ( -1.110 4.391 -1.022) 4.643 15.417 ( -3.361 2.586 1.385) 4.461 15.633 ( 4.083 -5.564 -6.417) 9.424 15.990 ( -11.304 16.112 -0.107) 19.682 ======================= Grid point 110 (54/90) ======================= q-point: (-0.47 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( 0.000 -11.003 -15.936) 19.365 1.864 ( 0.000 -11.832 -7.575) 14.049 2.302 ( -0.000 5.787 -6.430) 8.651 2.562 ( -0.000 9.347 3.700) 10.052 3.161 ( 0.000 -2.722 -1.151) 2.955 3.181 ( -0.000 -1.295 7.163) 7.280 3.242 ( 0.000 -6.287 -7.790) 10.011 3.300 ( 0.000 -1.485 -1.351) 2.008 3.524 ( 0.000 -14.621 -1.401) 14.688 3.605 ( 0.000 -7.693 -1.682) 7.875 3.805 ( 0.000 -6.830 14.811) 16.310 4.490 ( -0.000 17.249 5.005) 17.961 4.564 ( -0.000 14.266 4.911) 15.087 4.761 ( -0.000 8.350 -2.461) 8.705 6.041 ( -0.000 5.441 3.296) 6.361 6.116 ( 0.000 -9.270 1.250) 9.354 6.201 ( 0.000 2.339 -13.351) 13.554 6.559 ( -0.000 6.104 -7.204) 9.443 6.726 ( -0.000 0.352 1.212) 1.262 6.996 ( -0.000 1.739 -2.136) 2.754 7.101 ( 0.000 -3.218 -5.276) 6.180 7.218 ( 0.000 -2.936 -4.156) 5.088 7.275 ( -0.000 6.094 -6.420) 8.852 7.321 ( -0.000 1.908 5.254) 5.590 7.851 ( 0.000 -11.062 -7.680) 13.466 8.176 ( -0.000 5.910 6.665) 8.908 8.677 ( 0.000 -5.163 13.010) 13.997 8.948 ( 0.000 -1.111 0.575) 1.251 12.961 ( 0.000 -4.066 6.847) 7.963 13.111 ( 0.000 -2.969 8.859) 9.343 14.588 ( -0.000 3.273 0.349) 3.291 14.839 ( 0.000 -1.624 -3.770) 4.105 14.962 ( -0.000 1.769 -3.931) 4.310 15.359 ( -0.000 2.742 -8.085) 8.537 15.571 ( 0.000 -7.188 0.191) 7.191 16.194 ( -0.000 16.183 -3.302) 16.516 ======================= Grid point 111 (55/90) ======================= q-point: (-0.47 -0.13 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( 2.485 -8.440 -17.233) 19.349 1.620 ( 2.526 -11.492 -17.809) 21.345 2.425 ( -0.768 5.499 -0.628) 5.588 2.701 ( 2.399 2.792 -4.258) 5.629 3.008 ( -0.864 -4.639 -3.266) 5.739 3.085 ( -3.737 -6.222 3.055) 7.875 3.195 ( 2.811 -2.526 -6.616) 7.619 3.227 ( 0.698 -4.017 -1.539) 4.358 3.338 ( 0.413 -2.557 -1.311) 2.903 3.538 ( -0.650 -1.227 4.262) 4.482 3.763 ( 6.150 -5.913 18.853) 20.694 4.536 ( -15.030 14.659 1.599) 21.056 4.840 ( -3.360 10.741 8.883) 14.338 5.055 ( 8.637 3.492 0.468) 9.328 5.962 ( 4.047 -9.285 2.505) 10.434 6.138 ( -3.212 5.880 -3.006) 7.344 6.280 ( 1.985 3.199 -10.787) 11.425 6.597 ( -3.751 1.616 -5.128) 6.556 6.839 ( 5.091 3.652 -6.759) 9.216 7.024 ( 0.734 -0.677 -4.242) 4.358 7.050 ( 0.707 -1.080 -4.906) 5.073 7.160 ( -0.606 -1.873 -3.236) 3.787 7.330 ( -4.859 3.458 -10.951) 12.469 7.350 ( 1.361 0.050 5.877) 6.032 7.668 ( 3.545 -9.525 -5.968) 11.786 8.257 ( -2.178 4.549 6.649) 8.345 8.577 ( 1.018 -4.904 12.135) 13.128 8.918 ( -0.836 -0.416 5.819) 5.893 12.882 ( -0.959 -1.988 10.783) 11.007 13.068 ( 3.939 -5.255 7.528) 9.990 14.646 ( -4.690 6.327 -1.738) 8.065 14.787 ( 1.305 -3.257 -1.204) 3.709 15.102 ( 5.102 5.758 -5.306) 9.346 15.331 ( -2.508 -4.856 -7.448) 9.238 15.458 ( 0.524 -2.975 -1.065) 3.203 16.436 ( -8.009 15.514 -5.427) 18.283 ======================= Grid point 116 (56/90) ======================= q-point: ( 0.53 -0.13 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( -10.111 10.111 13.122) 19.407 1.844 ( -10.515 10.515 3.815) 15.352 2.273 ( 2.123 -2.123 1.774) 3.487 2.653 ( 2.369 -2.369 -2.038) 3.921 2.810 ( 9.962 -9.962 -6.465) 15.501 2.884 ( 1.650 -1.650 5.889) 6.335 2.958 ( 10.744 -10.744 -2.162) 15.347 3.238 ( 4.554 -4.554 -0.818) 6.492 3.408 ( -7.214 7.214 8.029) 12.983 3.572 ( 2.227 -2.227 3.449) 4.671 4.024 ( -0.405 0.405 -5.177) 5.209 4.083 ( 6.324 -6.324 -4.568) 10.042 4.991 ( -10.202 10.202 -2.354) 14.618 5.304 ( -3.130 3.130 -1.671) 4.731 6.091 ( -3.834 3.834 3.631) 6.525 6.278 ( -1.914 1.914 -3.946) 4.785 6.415 ( -6.891 6.891 -4.827) 10.875 6.616 ( -1.094 1.094 1.910) 2.458 6.732 ( 0.352 -0.352 8.574) 8.589 6.798 ( 0.871 -0.871 1.087) 1.643 7.035 ( -1.887 1.887 5.899) 6.475 7.094 ( -0.554 0.554 3.485) 3.572 7.156 ( -0.747 0.747 1.060) 1.497 7.400 ( 2.127 -2.127 -2.846) 4.140 7.843 ( -3.971 3.971 5.589) 7.923 8.192 ( 3.835 -3.835 -7.464) 9.227 8.740 ( 5.574 -5.574 4.492) 9.073 8.836 ( 2.749 -2.749 -12.674) 13.257 13.002 ( 3.299 -3.299 12.563) 13.401 13.216 ( -1.415 1.415 -18.520) 18.628 14.660 ( -2.783 2.783 -0.893) 4.035 14.924 ( 1.822 -1.822 -4.249) 4.969 15.102 ( -3.333 3.333 -3.924) 6.133 15.189 ( -2.542 2.542 18.423) 18.771 15.319 ( 2.452 -2.452 5.226) 6.272 15.866 ( 6.098 -6.098 -4.192) 9.588 ======================= Grid point 119 (57/90) ======================= q-point: (-0.26 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 0.000 -6.747 -20.633) 21.709 0.984 ( 0.000 -13.383 -19.527) 23.673 1.925 ( 0.000 -15.227 -39.423) 42.261 2.575 ( -0.000 6.686 -0.178) 6.689 2.992 ( -0.000 -1.947 8.428) 8.650 3.051 ( 0.000 -6.170 2.762) 6.760 3.115 ( 0.000 -0.086 -2.042) 2.044 3.199 ( -0.000 0.227 -0.028) 0.228 3.235 ( 0.000 -2.823 -1.887) 3.395 3.851 ( -0.000 -0.562 15.433) 15.443 3.868 ( -0.000 -3.217 13.752) 14.123 4.961 ( -0.000 6.048 -1.615) 6.260 4.978 ( -0.000 4.615 -0.626) 4.657 5.406 ( -0.000 18.534 10.834) 21.469 5.803 ( 0.000 -7.160 2.936) 7.739 6.055 ( 0.000 1.630 -10.071) 10.202 6.331 ( -0.000 9.894 -2.410) 10.183 6.547 ( 0.000 1.299 -8.001) 8.106 6.681 ( 0.000 -1.386 -6.108) 6.263 6.851 ( 0.000 -2.323 -7.232) 7.596 6.959 ( 0.000 0.776 -6.711) 6.756 7.003 ( 0.000 -2.796 -6.490) 7.067 7.173 ( 0.000 0.659 -12.538) 12.555 7.359 ( 0.000 -7.025 -3.285) 7.755 7.440 ( -0.000 -0.443 4.932) 4.952 8.444 ( -0.000 2.093 4.202) 4.695 8.630 ( 0.000 -13.263 12.954) 18.540 9.110 ( -0.000 2.298 8.879) 9.172 13.053 ( -0.000 -0.295 10.404) 10.408 13.121 ( 0.000 -6.236 11.666) 13.228 14.693 ( 0.000 -2.619 -0.700) 2.710 14.819 ( -0.000 10.424 -7.278) 12.713 14.933 ( -0.000 2.448 -9.743) 10.045 15.236 ( 0.000 -3.762 -1.087) 3.916 15.331 ( 0.000 -3.594 -1.320) 3.829 16.687 ( -0.000 16.553 -8.743) 18.720 ======================= Grid point 123 (58/90) ======================= q-point: (-0.26 -0.14 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.898 ( 16.502 3.141 -11.863) 20.565 2.042 ( 9.359 8.211 -1.601) 12.553 2.199 ( -5.622 2.348 -0.607) 6.123 2.455 ( -14.529 0.065 10.054) 17.669 2.748 ( 0.516 -12.534 1.597) 12.646 2.791 ( -5.786 -13.464 0.662) 14.669 2.913 ( 4.382 -7.109 -6.952) 10.866 3.128 ( -6.405 -7.258 2.741) 10.060 3.526 ( 4.160 2.255 -3.902) 6.133 3.544 ( -0.207 -1.567 -4.583) 4.848 3.983 ( -4.140 -0.809 -0.688) 4.275 4.045 ( 1.161 3.288 7.014) 7.833 5.158 ( 7.028 9.417 -0.325) 11.755 5.297 ( -3.631 8.648 2.282) 9.653 6.164 ( 3.206 6.379 -3.118) 7.791 6.287 ( -0.389 4.769 5.664) 7.415 6.526 ( 0.293 4.289 -4.777) 6.426 6.600 ( 2.485 4.112 5.390) 7.220 6.733 ( -0.939 -3.778 -7.675) 8.606 6.818 ( 3.170 -1.203 5.350) 6.334 7.067 ( 1.415 1.436 -3.589) 4.117 7.110 ( 0.449 0.216 -0.193) 0.534 7.192 ( 3.307 -0.518 -4.033) 5.241 7.344 ( -3.608 -1.537 3.166) 5.040 7.920 ( 3.917 1.214 -5.726) 7.043 8.113 ( -4.339 -2.174 6.690) 8.265 8.647 ( -3.895 -5.169 -7.492) 9.900 8.794 ( -1.471 -4.253 10.141) 11.094 12.948 ( -2.385 -2.318 -14.621) 14.994 13.236 ( 0.645 1.179 18.376) 18.425 14.725 ( 3.890 0.816 -0.790) 4.053 14.838 ( -5.949 1.999 0.796) 6.326 15.150 ( -3.782 3.715 -9.835) 11.173 15.195 ( 5.167 3.016 5.765) 8.308 15.397 ( 8.169 -7.929 -10.508) 15.493 15.746 ( -6.450 -4.278 8.587) 11.561 ======================= Grid point 124 (59/90) ======================= q-point: ( 0.74 -0.14 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.151 ( 4.649 -4.649 -10.971) 12.790 2.167 ( -4.025 4.025 -1.280) 5.835 2.209 ( -4.161 4.161 2.759) 6.499 2.329 ( 0.179 -0.179 10.584) 10.587 2.519 ( 1.379 -1.379 -1.851) 2.689 2.649 ( 7.346 -7.346 3.364) 10.920 2.881 ( 5.240 -5.240 -7.363) 10.447 2.943 ( 1.283 -1.283 3.189) 3.669 3.515 ( -0.212 0.212 -4.982) 4.991 3.588 ( 0.880 -0.880 1.133) 1.683 3.960 ( -1.390 1.390 -5.375) 5.723 4.098 ( -1.029 1.029 7.780) 7.915 5.311 ( -2.106 2.106 -3.121) 4.314 5.357 ( -4.566 4.566 2.808) 7.041 6.280 ( -3.657 3.657 -1.688) 5.440 6.371 ( -1.568 1.568 6.711) 7.068 6.509 ( -4.036 4.036 -8.168) 9.965 6.644 ( 0.946 -0.946 -7.179) 7.302 6.779 ( 1.619 -1.619 10.573) 10.818 6.791 ( 3.451 -3.451 6.933) 8.479 7.105 ( -1.318 1.318 -0.857) 2.051 7.120 ( -0.034 0.034 -0.128) 0.136 7.219 ( 2.334 -2.334 -4.809) 5.832 7.280 ( -0.743 0.743 3.854) 3.995 7.967 ( 1.025 -1.025 -5.932) 6.107 8.046 ( -1.178 1.178 4.609) 4.901 8.551 ( 1.039 -1.039 -9.321) 9.436 8.728 ( 1.590 -1.590 8.150) 8.455 12.902 ( -0.125 0.125 -16.319) 16.320 13.254 ( -0.360 0.360 19.261) 19.268 14.772 ( 1.496 -1.496 -3.262) 3.888 14.793 ( -3.154 3.154 1.691) 4.771 15.144 ( -4.369 4.369 -7.974) 10.088 15.303 ( 1.383 -1.383 -0.400) 1.997 15.415 ( 8.534 -8.534 -9.479) 15.346 15.609 ( -1.469 1.469 15.847) 15.982 ======================= Grid point 138 (60/90) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( -0.000 18.845 0.000) 18.845 1.399 ( -0.000 22.157 0.000) 22.157 2.269 ( -0.000 33.221 0.000) 33.221 2.429 ( 0.000 -0.708 -0.000) 0.708 2.793 ( 0.000 -5.530 -0.000) 5.530 3.188 ( 0.000 -4.045 -0.000) 4.045 3.230 ( -0.000 2.039 0.000) 2.039 3.277 ( -0.000 1.569 0.000) 1.569 3.549 ( -0.000 9.927 0.000) 9.927 4.106 ( 0.000 -10.528 -0.000) 10.528 4.254 ( 0.000 -18.513 -0.000) 18.513 4.384 ( -0.000 6.109 0.000) 6.109 4.486 ( 0.000 -14.056 -0.000) 14.056 4.756 ( 0.000 -7.257 -0.000) 7.257 5.766 ( 0.000 -1.258 -0.000) 1.258 6.328 ( -0.000 7.920 0.000) 7.920 6.379 ( -0.000 1.800 0.000) 1.800 6.385 ( -0.000 3.407 0.000) 3.407 6.685 ( 0.000 -6.628 -0.000) 6.628 6.714 ( -0.000 4.799 0.000) 4.799 6.746 ( -0.000 9.361 0.000) 9.361 6.992 ( -0.000 3.729 0.000) 3.729 7.034 ( -0.000 5.035 0.000) 5.035 7.494 ( 0.000 -2.235 -0.000) 2.235 7.593 ( -0.000 9.181 0.000) 9.181 8.447 ( 0.000 -2.378 -0.000) 2.378 8.962 ( 0.000 -11.875 -0.000) 11.875 9.400 ( 0.000 -6.519 -0.000) 6.519 13.111 ( 0.000 -5.848 -0.000) 5.848 13.193 ( 0.000 -4.210 -0.000) 4.210 14.561 ( 0.000 -2.996 -0.000) 2.996 14.825 ( -0.000 6.010 0.000) 6.010 15.102 ( -0.000 15.186 0.000) 15.186 15.116 ( 0.000 -3.767 -0.000) 3.767 15.430 ( -0.000 4.054 0.000) 4.054 15.834 ( 0.000 -4.450 -0.000) 4.450 ======================= Grid point 139 (61/90) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 6.141 14.455 0.000) 15.705 1.745 ( -4.831 21.200 0.000) 21.744 2.422 ( -2.591 2.651 -0.000) 3.707 2.676 ( 0.162 -6.270 -0.000) 6.272 2.749 ( -0.442 6.519 0.000) 6.534 3.175 ( 1.158 7.313 0.000) 7.404 3.222 ( -4.567 -0.079 -0.000) 4.568 3.293 ( -0.644 -0.058 -0.000) 0.647 3.488 ( -21.183 6.070 -0.000) 22.036 3.753 ( -11.545 -17.221 -0.000) 20.733 4.005 ( 4.018 5.215 0.000) 6.584 4.149 ( -3.776 -13.860 -0.000) 14.365 4.729 ( 16.803 3.382 0.000) 17.141 4.777 ( 15.375 -9.994 0.000) 18.337 5.822 ( 5.419 1.708 0.000) 5.681 6.370 ( -2.730 4.252 -0.000) 5.053 6.436 ( -1.705 1.036 -0.000) 1.995 6.583 ( 7.019 5.260 0.000) 8.771 6.586 ( 4.789 -3.410 0.000) 5.879 6.803 ( 0.304 4.962 0.000) 4.971 6.927 ( -0.271 8.736 0.000) 8.740 7.043 ( -2.876 6.220 -0.000) 6.853 7.144 ( 0.730 3.736 0.000) 3.807 7.429 ( -0.505 -4.044 -0.000) 4.076 7.766 ( 0.324 7.845 0.000) 7.852 8.403 ( -0.290 -1.890 -0.000) 1.912 8.666 ( -4.508 -14.303 -0.000) 14.996 9.229 ( -3.462 -7.459 -0.000) 8.223 12.852 ( -8.482 -4.803 -0.000) 9.747 13.289 ( 12.408 -5.856 0.000) 13.720 14.527 ( 1.129 -2.130 0.000) 2.411 14.919 ( -2.346 6.599 0.000) 7.004 15.040 ( -0.027 -3.826 -0.000) 3.826 15.412 ( -7.494 3.031 -0.000) 8.084 15.412 ( -1.786 17.417 0.000) 17.508 15.800 ( 4.633 -4.588 0.000) 6.521 ======================= Grid point 140 (62/90) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( 7.182 3.736 0.000) 8.096 2.054 ( -3.166 19.082 0.000) 19.343 2.429 ( -5.684 5.457 -0.000) 7.879 2.606 ( 2.830 -2.153 0.000) 3.556 2.661 ( -3.108 -3.159 -0.000) 4.432 2.977 ( -11.398 -4.800 -0.000) 12.367 3.012 ( -16.894 -2.214 -0.000) 17.038 3.212 ( -6.733 -3.917 -0.000) 7.790 3.404 ( -2.123 -3.754 -0.000) 4.313 3.574 ( -3.275 16.361 0.000) 16.686 3.873 ( -0.079 -9.908 -0.000) 9.908 4.190 ( 3.304 3.844 0.000) 5.069 4.889 ( 17.885 -12.625 0.000) 21.892 5.073 ( 10.493 4.115 0.000) 11.271 5.994 ( 7.337 1.608 0.000) 7.511 6.323 ( 0.019 -6.834 -0.000) 6.834 6.440 ( 0.180 5.212 0.000) 5.215 6.725 ( -0.000 1.062 0.000) 1.062 6.738 ( 6.459 3.750 0.000) 7.468 7.009 ( 7.192 9.257 0.000) 11.722 7.049 ( -0.210 4.818 0.000) 4.822 7.118 ( -4.040 7.294 -0.000) 8.338 7.181 ( -2.743 2.140 -0.000) 3.479 7.335 ( -0.089 -4.474 -0.000) 4.475 7.881 ( -1.571 4.620 0.000) 4.879 8.282 ( -5.914 -13.522 -0.000) 14.759 8.367 ( -0.609 -0.788 -0.000) 0.996 9.016 ( -3.959 -6.166 -0.000) 7.327 12.653 ( -4.699 -2.610 -0.000) 5.375 13.395 ( 12.270 -8.142 0.000) 14.726 14.512 ( 0.635 -1.262 0.000) 1.413 14.978 ( 0.186 -2.688 -0.000) 2.694 14.986 ( -3.682 6.315 -0.000) 7.310 15.329 ( -6.558 3.403 -0.000) 7.388 15.658 ( -7.291 16.702 -0.000) 18.224 15.800 ( 4.499 -4.809 0.000) 6.585 ======================= Grid point 141 (63/90) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.025 ( 6.241 -6.241 0.000) 8.826 2.304 ( -9.598 9.598 -0.000) 13.573 2.344 ( -4.731 4.731 -0.000) 6.691 2.666 ( -0.369 0.369 -0.000) 0.522 2.690 ( -5.869 5.869 -0.000) 8.299 2.715 ( -4.203 4.203 -0.000) 5.944 2.852 ( -3.340 3.340 -0.000) 4.724 3.003 ( -1.475 1.475 -0.000) 2.086 3.373 ( -0.007 0.007 -0.000) 0.010 3.707 ( -8.604 8.604 -0.000) 12.168 3.781 ( 4.703 -4.703 0.000) 6.652 4.256 ( 0.598 -0.598 0.000) 0.846 4.944 ( 15.895 -15.895 0.000) 22.478 5.224 ( 0.971 -0.971 0.000) 1.374 6.094 ( 3.217 -3.217 0.000) 4.550 6.245 ( 4.633 -4.633 0.000) 6.552 6.517 ( -1.774 1.774 -0.000) 2.509 6.709 ( -1.166 1.166 -0.000) 1.650 6.867 ( 1.236 -1.236 0.000) 1.748 7.105 ( -0.235 0.235 -0.000) 0.333 7.128 ( -4.634 4.634 -0.000) 6.553 7.167 ( -5.675 5.675 -0.000) 8.026 7.235 ( -0.538 0.538 -0.000) 0.761 7.287 ( 2.136 -2.136 0.000) 3.021 7.866 ( -1.205 1.205 -0.000) 1.705 8.077 ( 1.842 -1.842 0.000) 2.605 8.354 ( -0.344 0.344 -0.000) 0.487 8.906 ( 0.791 -0.791 0.000) 1.119 12.582 ( -0.646 0.646 -0.000) 0.914 13.435 ( 10.570 -10.570 0.000) 14.949 14.505 ( 0.600 -0.600 0.000) 0.848 14.952 ( 0.993 -0.993 0.000) 1.404 15.012 ( -5.125 5.125 -0.000) 7.247 15.301 ( -4.694 4.694 -0.000) 6.639 15.751 ( -13.033 13.033 -0.000) 18.431 15.795 ( 4.772 -4.772 0.000) 6.749 ======================= Grid point 148 (64/90) ======================= q-point: ( 0.38 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( -0.000 9.670 2.733) 10.049 2.079 ( 0.000 -1.835 -10.029) 10.196 2.251 ( -0.000 11.155 -3.027) 11.559 2.617 ( 0.000 -7.183 -13.584) 15.367 2.904 ( -0.000 0.760 18.605) 18.621 3.242 ( 0.000 -1.008 -1.505) 1.811 3.292 ( 0.000 -0.431 0.060) 0.435 3.316 ( -0.000 1.145 -0.203) 1.163 3.668 ( 0.000 -9.174 10.922) 14.264 3.880 ( 0.000 -16.330 -1.436) 16.393 3.924 ( -0.000 4.759 -3.321) 5.803 4.175 ( -0.000 11.978 6.895) 13.821 4.281 ( 0.000 -3.103 -8.524) 9.071 4.651 ( -0.000 4.852 1.354) 5.038 5.874 ( -0.000 5.133 2.812) 5.852 6.293 ( 0.000 -7.893 -2.522) 8.286 6.399 ( -0.000 3.159 -12.085) 12.491 6.547 ( -0.000 7.878 -5.561) 9.643 6.631 ( -0.000 1.741 6.386) 6.619 6.939 ( -0.000 3.118 3.548) 4.723 7.112 ( -0.000 4.589 5.914) 7.486 7.190 ( -0.000 2.242 -2.391) 3.278 7.225 ( -0.000 9.157 -1.672) 9.309 7.335 ( 0.000 -4.833 -1.035) 4.942 7.948 ( -0.000 7.029 3.953) 8.065 8.214 ( 0.000 -8.640 -9.354) 12.734 8.578 ( 0.000 -8.005 9.686) 12.565 9.065 ( 0.000 -6.282 -4.136) 7.521 12.945 ( 0.000 -5.894 5.278) 7.912 13.047 ( 0.000 -4.062 4.174) 5.825 14.529 ( -0.000 0.698 1.589) 1.735 14.944 ( 0.000 -0.053 -4.932) 4.933 14.986 ( -0.000 1.385 -2.143) 2.551 15.446 ( -0.000 5.283 -8.866) 10.320 15.670 ( 0.000 -6.758 3.337) 7.537 15.872 ( -0.000 16.867 3.594) 17.246 ======================= Grid point 149 (65/90) ======================= q-point: (-0.62 -0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.875 ( -2.179 -5.284 -6.732) 8.831 2.064 ( 5.096 -2.406 -15.210) 16.221 2.447 ( -2.390 1.832 -4.590) 5.489 2.524 ( 1.896 6.549 -2.419) 7.234 2.919 ( 0.040 2.094 16.091) 16.227 3.085 ( -7.440 -4.522 0.519) 8.722 3.239 ( -5.222 -1.613 -0.184) 5.468 3.309 ( -4.215 -0.419 3.984) 5.815 3.406 ( -2.720 -6.874 7.055) 10.219 3.642 ( 1.746 -9.586 -0.196) 9.746 3.932 ( 7.169 -7.622 -13.802) 17.320 4.177 ( -13.770 16.618 0.764) 21.595 4.533 ( 5.860 2.350 9.418) 11.339 4.942 ( 13.383 6.210 0.942) 14.784 6.015 ( 0.558 6.992 0.572) 7.037 6.124 ( 1.866 -10.001 0.158) 10.174 6.464 ( 0.479 3.692 -12.314) 12.864 6.625 ( -2.437 3.225 -2.710) 4.866 6.816 ( 6.114 7.149 -1.962) 9.609 7.011 ( 2.801 2.476 1.632) 4.079 7.172 ( -0.252 0.374 5.296) 5.316 7.188 ( -0.131 -1.637 -3.553) 3.915 7.266 ( 0.151 -0.646 0.351) 0.751 7.369 ( -4.810 9.374 -5.113) 11.711 7.986 ( -1.601 -10.946 -4.714) 12.025 8.059 ( -0.721 3.670 2.361) 4.423 8.456 ( -0.632 -3.626 9.053) 9.773 8.927 ( -1.202 -5.931 0.021) 6.052 12.765 ( -4.852 -3.345 6.789) 8.990 13.068 ( 8.230 -6.308 3.692) 11.007 14.560 ( -1.994 3.605 0.400) 4.139 14.882 ( 0.627 -3.460 -1.633) 3.877 15.085 ( 0.419 5.241 -4.243) 6.757 15.472 ( -2.344 1.109 -2.030) 3.293 15.571 ( 2.390 -6.199 -2.414) 7.068 16.164 ( -6.556 18.679 -0.555) 19.803 ======================= Grid point 150 (66/90) ======================= q-point: (-0.62 -0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.764 ( 4.179 -4.179 -8.627) 10.457 2.079 ( 3.787 -3.787 -21.725) 22.375 2.427 ( -0.398 0.398 -1.118) 1.252 2.711 ( -0.482 0.482 3.368) 3.436 2.895 ( -3.452 3.452 1.604) 5.139 3.031 ( -0.718 0.718 3.774) 3.909 3.047 ( -2.714 2.714 7.208) 8.167 3.216 ( -5.139 5.139 12.830) 14.746 3.370 ( 0.652 -0.652 -0.304) 0.970 3.571 ( 4.802 -4.802 -0.702) 6.827 3.930 ( 10.480 -10.480 -17.330) 22.804 4.217 ( -15.461 15.461 1.582) 21.923 4.606 ( 2.846 -2.846 13.004) 13.612 5.158 ( 2.586 -2.586 0.327) 3.672 6.026 ( 7.040 -7.040 1.745) 10.108 6.103 ( -3.894 3.894 -0.842) 5.571 6.538 ( -0.471 0.471 -13.739) 13.755 6.604 ( -3.342 3.342 -2.921) 5.555 6.971 ( -0.363 0.363 3.006) 3.050 7.101 ( -0.193 0.193 -1.096) 1.129 7.126 ( 3.001 -3.001 -2.051) 4.714 7.183 ( -0.025 0.025 -2.720) 2.720 7.293 ( 0.335 -0.335 2.732) 2.772 7.389 ( -8.011 8.011 -8.336) 14.065 7.822 ( 4.957 -4.957 -0.553) 7.032 8.092 ( -2.921 2.921 3.307) 5.292 8.417 ( 0.975 -0.975 6.827) 6.965 8.847 ( 2.189 -2.189 2.245) 3.824 12.682 ( -0.497 0.497 7.308) 7.342 13.088 ( 7.786 -7.786 2.995) 11.411 14.575 ( -3.950 3.950 -0.035) 5.586 14.855 ( 1.851 -1.851 -2.464) 3.595 15.154 ( -2.904 2.904 -0.860) 4.196 15.455 ( -1.380 1.380 0.828) 2.120 15.524 ( 5.298 -5.298 -6.641) 10.013 16.287 ( -14.202 14.202 -1.797) 20.165 ======================= Grid point 157 (67/90) ======================= q-point: (-0.41 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( 0.000 -8.202 -20.176) 21.779 1.599 ( 0.000 -14.264 -15.623) 21.155 2.432 ( -0.000 6.952 -0.628) 6.980 2.672 ( -0.000 1.919 -6.224) 6.513 3.018 ( 0.000 -12.704 -9.991) 16.162 3.106 ( 0.000 -5.085 4.335) 6.682 3.180 ( 0.000 -0.093 0.356) 0.368 3.215 ( 0.000 -6.052 -3.948) 7.226 3.335 ( 0.000 -4.343 -0.962) 4.449 3.562 ( -0.000 0.941 10.054) 10.098 3.686 ( 0.000 -5.136 13.548) 14.489 4.791 ( -0.000 13.250 5.585) 14.379 4.814 ( -0.000 11.253 1.984) 11.426 4.923 ( -0.000 8.940 6.364) 10.974 5.923 ( 0.000 -10.143 2.114) 10.361 6.185 ( -0.000 9.561 -1.302) 9.650 6.245 ( 0.000 2.225 -13.621) 13.802 6.661 ( -0.000 4.377 -8.975) 9.986 6.758 ( -0.000 2.498 -3.070) 3.958 7.028 ( -0.000 1.866 -2.701) 3.283 7.028 ( 0.000 -3.850 -5.255) 6.514 7.170 ( 0.000 -2.510 -5.044) 5.634 7.333 ( -0.000 -0.057 7.062) 7.062 7.384 ( -0.000 4.549 -12.900) 13.678 7.630 ( 0.000 -11.755 -5.763) 13.092 8.278 ( -0.000 4.782 6.167) 7.804 8.567 ( 0.000 -6.390 11.924) 13.528 8.927 ( -0.000 -1.070 6.902) 6.985 12.898 ( 0.000 -2.567 8.236) 8.626 13.021 ( 0.000 -6.053 11.127) 12.667 14.706 ( -0.000 8.881 -1.808) 9.063 14.775 ( 0.000 -3.631 -1.445) 3.908 15.034 ( -0.000 4.292 -7.821) 8.921 15.369 ( 0.000 -1.756 -6.061) 6.310 15.445 ( 0.000 -5.963 -0.267) 5.969 16.516 ( -0.000 16.938 -5.649) 17.855 ======================= Grid point 158 (68/90) ======================= q-point: (-0.41 -0.19 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 3.723 -3.723 -19.226) 19.934 1.441 ( 7.090 -7.090 -21.367) 23.603 2.517 ( -4.116 4.116 1.569) 6.028 2.685 ( 3.320 -3.320 -22.188) 22.680 2.903 ( 5.741 -5.741 -1.760) 8.308 2.968 ( 4.236 -4.236 7.167) 9.341 3.170 ( -0.211 0.211 -4.518) 4.528 3.200 ( 0.430 -0.430 2.135) 2.220 3.298 ( 1.664 -1.664 -2.531) 3.455 3.549 ( -1.725 1.725 8.024) 8.386 3.672 ( 3.966 -3.966 16.617) 17.538 4.788 ( -11.743 11.743 0.465) 16.614 5.016 ( -6.608 6.608 15.809) 18.365 5.076 ( 1.278 -1.278 1.481) 2.337 5.810 ( 6.018 -6.018 2.656) 8.916 6.244 ( -4.125 4.125 -10.601) 12.100 6.350 ( -4.185 4.185 -6.373) 8.698 6.642 ( -3.580 3.580 -7.499) 9.048 6.860 ( 1.988 -1.988 -7.517) 8.025 6.986 ( 1.784 -1.784 -5.007) 5.606 7.068 ( -0.891 0.891 -4.995) 5.151 7.124 ( 1.386 -1.386 -3.264) 3.807 7.334 ( 1.262 -1.262 6.833) 7.062 7.384 ( -2.418 2.418 -11.568) 12.063 7.519 ( 5.655 -5.655 -7.581) 11.019 8.328 ( -2.717 2.717 5.869) 7.015 8.487 ( 4.018 -4.018 9.229) 10.838 8.911 ( 0.310 -0.310 10.359) 10.369 12.859 ( 0.385 -0.385 10.535) 10.549 12.964 ( 4.991 -4.991 9.090) 11.509 14.737 ( 1.742 -1.742 -1.618) 2.947 14.796 ( -8.373 8.373 -3.082) 12.236 15.202 ( 2.840 -2.840 -9.753) 10.548 15.216 ( -1.181 1.181 -1.418) 2.191 15.405 ( 3.264 -3.264 -1.413) 4.827 16.696 ( -10.652 10.652 -5.243) 15.951 ======================= Grid point 166 (69/90) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 0.000 -0.000 -22.445) 22.445 0.844 ( 0.000 -0.000 -22.445) 22.445 1.767 ( 0.000 -0.000 -44.940) 44.940 2.654 ( 0.000 -0.000 -1.452) 1.452 2.967 ( -0.000 0.000 8.096) 8.096 2.967 ( -0.000 0.000 8.096) 8.096 3.131 ( 0.000 -0.000 -6.882) 6.882 3.201 ( 0.000 -0.000 -0.394) 0.394 3.201 ( 0.000 -0.000 -0.394) 0.394 3.837 ( -0.000 0.000 13.534) 13.534 3.837 ( -0.000 0.000 13.534) 13.534 5.022 ( 0.000 -0.000 -1.364) 1.364 5.022 ( 0.000 -0.000 -1.364) 1.364 5.601 ( -0.000 0.000 20.460) 20.460 5.729 ( -0.000 0.000 2.846) 2.846 6.071 ( 0.000 -0.000 -9.855) 9.855 6.559 ( 0.000 -0.000 -8.227) 8.227 6.559 ( 0.000 -0.000 -8.227) 8.227 6.573 ( 0.000 -0.000 -0.642) 0.642 6.826 ( 0.000 -0.000 -7.154) 7.154 6.967 ( 0.000 -0.000 -7.456) 7.456 6.967 ( 0.000 -0.000 -7.456) 7.456 7.179 ( 0.000 -0.000 -12.976) 12.976 7.289 ( 0.000 -0.000 -2.504) 2.504 7.435 ( -0.000 0.000 5.203) 5.203 8.464 ( -0.000 0.000 3.849) 3.849 8.464 ( -0.000 0.000 3.849) 3.849 9.132 ( -0.000 0.000 10.031) 10.031 13.050 ( -0.000 0.000 10.974) 10.974 13.050 ( -0.000 0.000 10.974) 10.974 14.667 ( 0.000 -0.000 -1.068) 1.068 14.960 ( 0.000 -0.000 -10.350) 10.350 14.960 ( 0.000 -0.000 -10.350) 10.350 15.167 ( -0.000 0.000 3.121) 3.121 15.295 ( 0.000 -0.000 -0.881) 0.881 16.876 ( 0.000 -0.000 -2.648) 2.648 ======================= Grid point 170 (70/90) ======================= q-point: (-0.20 -0.20 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.999 ( 7.564 7.564 -13.410) 17.154 2.197 ( 6.715 6.715 1.678) 9.643 2.216 ( -0.831 -0.831 -2.698) 2.943 2.421 ( -7.099 -7.099 12.755) 16.232 2.570 ( -1.308 -1.308 3.283) 3.768 2.590 ( -7.474 -7.474 -2.369) 10.831 2.833 ( -0.890 -0.890 -7.169) 7.279 2.995 ( -5.807 -5.807 3.608) 8.969 3.521 ( -0.505 -0.505 -5.076) 5.126 3.567 ( 1.413 1.413 -0.310) 2.022 3.975 ( -0.357 -0.357 -4.163) 4.194 4.093 ( 1.505 1.505 7.692) 7.981 5.286 ( 4.096 4.096 -3.128) 6.583 5.393 ( 1.431 1.431 3.998) 4.481 6.276 ( 4.285 4.285 -1.903) 6.352 6.360 ( 2.235 2.235 5.127) 6.022 6.568 ( -0.555 -0.555 -9.969) 10.000 6.660 ( -3.090 -3.090 -6.358) 7.715 6.679 ( 4.785 4.785 9.075) 11.320 6.797 ( -0.832 -0.832 7.661) 7.751 7.101 ( 1.627 1.627 -1.414) 2.701 7.121 ( 0.498 0.498 -0.105) 0.712 7.185 ( 0.385 0.385 -5.050) 5.079 7.309 ( -1.986 -1.986 3.726) 4.666 7.945 ( 1.321 1.321 -5.719) 6.016 8.074 ( -1.805 -1.805 5.221) 5.812 8.567 ( -2.769 -2.769 -8.489) 9.349 8.732 ( -1.908 -1.908 9.302) 9.686 12.915 ( -1.171 -1.171 -16.060) 16.145 13.253 ( 0.491 0.491 20.251) 20.263 14.744 ( 1.234 1.234 -2.729) 3.239 14.840 ( -1.446 -1.446 3.581) 4.124 15.240 ( -0.507 -0.507 -3.150) 3.230 15.260 ( 1.028 1.028 -20.468) 20.519 15.268 ( 3.083 3.083 3.899) 5.850 15.665 ( -3.951 -3.951 13.340) 14.463 ======================= Grid point 184 (71/90) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( -0.000 15.317 0.000) 15.317 1.797 ( -0.000 19.410 0.000) 19.410 2.447 ( -0.000 2.367 0.000) 2.367 2.674 ( 0.000 -6.871 -0.000) 6.871 2.746 ( -0.000 12.419 0.000) 12.419 3.170 ( -0.000 4.945 0.000) 4.945 3.269 ( -0.000 1.941 0.000) 1.941 3.294 ( -0.000 0.229 0.000) 0.229 3.748 ( -0.000 10.807 0.000) 10.807 3.888 ( 0.000 -19.343 -0.000) 19.343 3.976 ( 0.000 -1.601 -0.000) 1.601 4.197 ( 0.000 -15.952 -0.000) 15.952 4.500 ( -0.000 5.880 0.000) 5.880 4.595 ( 0.000 -9.544 -0.000) 9.544 5.771 ( -0.000 2.029 0.000) 2.029 6.443 ( -0.000 4.802 0.000) 4.802 6.460 ( -0.000 6.485 0.000) 6.485 6.466 ( -0.000 4.896 0.000) 4.896 6.531 ( 0.000 -9.426 -0.000) 9.426 6.801 ( -0.000 4.347 0.000) 4.347 6.931 ( -0.000 8.700 0.000) 8.700 7.079 ( -0.000 6.100 0.000) 6.100 7.131 ( -0.000 4.955 0.000) 4.955 7.434 ( 0.000 -4.057 -0.000) 4.057 7.763 ( -0.000 8.398 0.000) 8.398 8.406 ( 0.000 -1.862 -0.000) 1.862 8.710 ( 0.000 -14.488 -0.000) 14.488 9.263 ( 0.000 -7.749 -0.000) 7.749 12.998 ( 0.000 -5.896 -0.000) 5.896 13.105 ( 0.000 -4.981 -0.000) 4.981 14.516 ( 0.000 -1.442 -0.000) 1.442 14.941 ( -0.000 6.033 0.000) 6.033 15.039 ( 0.000 -4.196 -0.000) 4.196 15.431 ( -0.000 19.083 0.000) 19.083 15.501 ( -0.000 3.248 0.000) 3.248 15.739 ( 0.000 -5.480 -0.000) 5.480 ======================= Grid point 185 (72/90) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.850 ( 3.753 8.241 0.000) 9.055 2.105 ( -2.028 15.889 0.000) 16.018 2.500 ( -2.053 5.696 0.000) 6.054 2.555 ( 2.131 -6.202 -0.000) 6.558 2.727 ( -3.236 -5.047 -0.000) 5.995 3.188 ( -9.364 -3.397 -0.000) 9.961 3.246 ( -6.033 -1.093 -0.000) 6.131 3.293 ( -1.897 -0.378 -0.000) 1.934 3.472 ( -4.769 -11.262 -0.000) 12.230 3.742 ( -14.508 18.521 -0.000) 23.526 3.882 ( -0.689 -13.738 -0.000) 13.755 4.134 ( 2.383 7.594 0.000) 7.959 4.563 ( 14.924 -12.094 0.000) 19.209 4.814 ( 15.580 5.469 0.000) 16.512 5.886 ( 3.785 5.014 0.000) 6.282 6.327 ( -0.329 -9.780 -0.000) 9.785 6.468 ( -3.210 5.871 -0.000) 6.691 6.629 ( 4.436 5.380 0.000) 6.973 6.679 ( 5.112 4.546 0.000) 6.841 6.903 ( 3.142 5.538 0.000) 6.367 7.047 ( 0.222 4.004 0.000) 4.011 7.187 ( -2.839 6.394 -0.000) 6.996 7.227 ( -1.863 6.904 0.000) 7.151 7.339 ( -0.260 -5.211 -0.000) 5.217 7.902 ( -0.732 6.346 0.000) 6.388 8.374 ( -0.147 -1.218 -0.000) 1.227 8.378 ( -3.772 -15.661 -0.000) 16.109 9.081 ( -2.602 -7.964 -0.000) 8.378 12.767 ( -7.231 -4.101 -0.000) 8.313 13.166 ( 11.400 -6.865 0.000) 13.307 14.510 ( -0.272 0.601 -0.000) 0.660 14.967 ( 0.706 -3.754 -0.000) 3.820 15.036 ( -1.630 5.639 0.000) 5.870 15.457 ( -6.547 1.623 -0.000) 6.745 15.707 ( 5.147 -5.061 0.000) 7.218 15.775 ( -4.562 20.271 0.000) 20.778 ======================= Grid point 186 (73/90) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( 2.769 -4.680 0.000) 5.438 2.330 ( 0.502 9.262 0.000) 9.275 2.498 ( -6.584 -1.058 -0.000) 6.669 2.600 ( 7.023 0.430 0.000) 7.036 2.691 ( 0.546 9.429 0.000) 9.445 2.934 ( -6.959 -0.581 -0.000) 6.984 2.969 ( -14.631 -2.225 -0.000) 14.800 3.117 ( -7.704 -4.279 -0.000) 8.813 3.374 ( 0.074 -0.200 -0.000) 0.213 3.703 ( 3.499 -7.794 0.000) 8.543 3.887 ( -10.520 16.491 -0.000) 19.561 4.240 ( 0.532 1.371 0.000) 1.470 4.623 ( 17.046 -14.825 0.000) 22.591 5.146 ( 7.752 2.852 0.000) 8.260 6.037 ( 2.388 2.979 0.000) 3.818 6.168 ( 3.181 -8.760 -0.000) 9.320 6.542 ( -1.385 5.314 0.000) 5.491 6.740 ( -1.632 0.596 -0.000) 1.738 6.810 ( 4.093 3.183 0.000) 5.186 7.101 ( 0.190 0.786 0.000) 0.809 7.156 ( 7.382 4.974 0.000) 8.901 7.205 ( -3.250 3.011 -0.000) 4.430 7.257 ( 1.299 -3.044 0.000) 3.309 7.298 ( -7.319 9.120 -0.000) 11.694 7.918 ( -4.012 -3.050 -0.000) 5.040 8.074 ( -0.804 -5.282 -0.000) 5.343 8.359 ( 0.013 -0.278 -0.000) 0.278 8.908 ( -0.805 -5.070 -0.000) 5.133 12.616 ( -2.995 -1.179 -0.000) 3.219 13.230 ( 10.817 -9.012 0.000) 14.079 14.516 ( -1.579 1.702 -0.000) 2.322 14.928 ( 1.459 -2.468 0.000) 2.867 15.090 ( -3.078 4.572 -0.000) 5.511 15.392 ( -4.642 3.104 -0.000) 5.584 15.699 ( 5.061 -5.719 0.000) 7.637 15.991 ( -11.480 17.546 -0.000) 20.967 ======================= Grid point 195 (74/90) ======================= q-point: (-0.57 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( 0.000 0.045 -1.334) 1.335 1.972 ( 0.000 -6.757 -20.441) 21.529 2.485 ( -0.000 10.086 4.083) 10.881 2.494 ( 0.000 -4.431 -11.565) 12.385 2.919 ( -0.000 1.219 18.052) 18.093 3.165 ( 0.000 -5.966 -0.441) 5.983 3.292 ( -0.000 0.721 -0.316) 0.788 3.328 ( 0.000 -0.151 -0.815) 0.829 3.453 ( 0.000 -11.989 10.593) 15.998 3.626 ( 0.000 -9.638 1.733) 9.792 3.842 ( 0.000 -10.095 -17.615) 20.303 4.374 ( -0.000 9.710 7.897) 12.516 4.484 ( -0.000 17.392 3.209) 17.685 4.748 ( -0.000 5.239 2.573) 5.837 6.012 ( -0.000 8.891 0.463) 8.903 6.106 ( 0.000 -10.616 -0.202) 10.618 6.461 ( 0.000 3.156 -13.625) 13.986 6.695 ( -0.000 7.465 -5.838) 9.477 6.703 ( -0.000 5.096 1.119) 5.217 6.985 ( -0.000 1.918 3.041) 3.596 7.175 ( -0.000 2.232 6.845) 7.200 7.188 ( 0.000 -3.269 -3.841) 5.044 7.266 ( 0.000 -1.604 -0.915) 1.847 7.417 ( -0.000 10.535 -5.471) 11.871 8.001 ( 0.000 -13.251 -7.739) 15.346 8.068 ( -0.000 5.600 4.410) 7.128 8.462 ( 0.000 -4.528 9.600) 10.615 8.939 ( 0.000 -6.881 0.307) 6.888 12.844 ( 0.000 -4.665 4.962) 6.811 12.956 ( 0.000 -5.437 6.464) 8.447 14.583 ( -0.000 5.090 0.261) 5.096 14.874 ( 0.000 -4.044 -0.960) 4.156 15.077 ( -0.000 5.021 -6.270) 8.033 15.499 ( 0.000 0.537 -5.906) 5.930 15.545 ( 0.000 -6.282 2.190) 6.653 16.228 ( -0.000 19.625 -0.694) 19.637 ======================= Grid point 196 (75/90) ======================= q-point: (-0.57 -0.23 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.749 ( -2.647 -6.387 -12.062) 13.903 1.983 ( 6.344 -5.883 -20.575) 22.320 2.442 ( -1.219 0.089 -0.932) 1.537 2.645 ( 4.740 2.726 7.841) 9.559 2.971 ( -2.513 -4.442 3.782) 6.352 2.997 ( 0.337 2.672 7.838) 8.288 3.168 ( -5.958 -4.249 1.845) 7.547 3.304 ( -2.991 1.217 6.532) 7.287 3.359 ( 0.648 0.003 -1.509) 1.642 3.508 ( 1.654 -4.614 1.265) 5.062 3.734 ( 8.742 -10.893 -20.049) 24.434 4.492 ( -10.643 14.825 4.878) 18.891 4.597 ( -3.924 3.896 13.980) 15.034 5.044 ( 9.167 3.884 0.505) 9.969 5.923 ( 3.537 -9.737 1.508) 10.468 6.182 ( -3.860 9.560 -1.920) 10.488 6.527 ( 0.959 2.660 -13.928) 14.212 6.694 ( -5.612 4.056 -4.643) 8.337 6.933 ( 4.337 4.734 -0.883) 6.481 7.050 ( 3.190 1.319 0.505) 3.489 7.118 ( 0.554 -2.791 -2.123) 3.551 7.174 ( -0.630 -1.461 1.656) 2.296 7.267 ( 1.875 -0.297 1.346) 2.327 7.537 ( -6.812 6.944 -10.013) 13.960 7.762 ( 2.118 -9.981 -3.126) 10.672 8.142 ( -2.156 4.159 4.875) 6.761 8.399 ( 0.876 -2.550 6.627) 7.155 8.815 ( 1.149 -5.703 4.584) 7.407 12.714 ( -2.862 -1.816 6.451) 7.287 12.942 ( 7.184 -6.737 5.115) 11.098 14.665 ( -4.819 7.069 -0.325) 8.561 14.824 ( 1.390 -2.424 -2.127) 3.512 15.177 ( 0.474 4.348 -2.815) 5.201 15.449 ( 2.032 -5.719 -2.195) 6.454 15.471 ( -0.199 -1.809 -2.559) 3.140 16.507 ( -8.343 16.482 -2.297) 18.616 ======================= Grid point 204 (76/90) ======================= q-point: (-0.36 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( 0.000 -4.662 -21.914) 22.404 1.362 ( 0.000 -9.550 -20.096) 22.250 2.565 ( -0.000 7.051 1.669) 7.246 2.641 ( 0.000 -4.167 -31.195) 31.472 2.834 ( 0.000 -5.594 4.553) 7.213 2.932 ( 0.000 -10.384 7.356) 12.726 3.183 ( -0.000 0.712 -1.951) 2.077 3.189 ( -0.000 0.655 1.036) 1.226 3.281 ( 0.000 -2.178 -3.232) 3.897 3.585 ( -0.000 0.916 11.643) 11.679 3.615 ( -0.000 -2.361 11.917) 12.149 4.973 ( -0.000 6.276 0.456) 6.292 4.979 ( -0.000 5.884 0.329) 5.893 5.095 ( -0.000 7.747 20.338) 21.764 5.750 ( 0.000 -7.273 2.535) 7.702 6.281 ( 0.000 1.361 -13.535) 13.603 6.402 ( -0.000 12.594 -4.033) 13.224 6.722 ( 0.000 1.947 -10.048) 10.235 6.791 ( 0.000 -0.336 -5.942) 5.951 6.967 ( 0.000 -2.463 -4.955) 5.534 7.068 ( -0.000 2.157 -4.131) 4.660 7.119 ( 0.000 -2.544 -5.059) 5.662 7.319 ( -0.000 -1.137 7.802) 7.885 7.426 ( 0.000 -8.726 -3.662) 9.463 7.450 ( 0.000 2.314 -16.388) 16.551 8.354 ( -0.000 3.011 5.062) 5.890 8.445 ( 0.000 -5.643 7.487) 9.376 8.908 ( -0.000 -0.816 12.195) 12.223 12.863 ( -0.000 -1.204 9.173) 9.252 12.906 ( 0.000 -5.233 10.424) 11.664 14.719 ( 0.000 -2.031 -2.054) 2.889 14.908 ( -0.000 11.647 -2.113) 11.837 15.108 ( -0.000 3.292 -8.219) 8.854 15.291 ( 0.000 -6.412 -4.485) 7.825 15.347 ( 0.000 -4.148 -0.305) 4.159 16.804 ( -0.000 11.997 -4.279) 12.737 ======================= Grid point 231 (77/90) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.814 ( -0.000 10.210 0.000) 10.210 2.125 ( -0.000 14.365 0.000) 14.365 2.518 ( -0.000 5.408 0.000) 5.408 2.533 ( 0.000 -7.935 -0.000) 7.935 2.762 ( 0.000 -5.529 -0.000) 5.529 3.290 ( -0.000 2.593 0.000) 2.593 3.291 ( 0.000 -0.269 -0.000) 0.269 3.299 ( -0.000 0.864 0.000) 0.864 3.536 ( 0.000 -16.887 -0.000) 16.887 3.891 ( 0.000 -15.686 -0.000) 15.686 3.953 ( -0.000 10.396 0.000) 10.396 4.107 ( -0.000 15.103 0.000) 15.103 4.399 ( 0.000 -10.770 -0.000) 10.770 4.607 ( -0.000 5.460 0.000) 5.460 5.850 ( -0.000 6.388 0.000) 6.388 6.331 ( 0.000 -11.346 -0.000) 11.346 6.555 ( -0.000 6.743 0.000) 6.743 6.566 ( -0.000 5.425 0.000) 5.425 6.584 ( -0.000 6.481 0.000) 6.481 6.878 ( -0.000 3.722 0.000) 3.722 7.044 ( -0.000 3.738 0.000) 3.738 7.215 ( -0.000 3.712 0.000) 3.712 7.246 ( -0.000 10.848 0.000) 10.848 7.342 ( 0.000 -5.442 -0.000) 5.442 7.909 ( -0.000 6.882 0.000) 6.882 8.375 ( 0.000 -1.394 -0.000) 1.394 8.415 ( 0.000 -16.227 -0.000) 16.227 9.107 ( 0.000 -8.579 -0.000) 8.579 12.889 ( 0.000 -5.407 -0.000) 5.407 13.004 ( 0.000 -5.615 -0.000) 5.615 14.514 ( -0.000 1.494 0.000) 1.494 14.959 ( 0.000 -4.141 -0.000) 4.141 15.051 ( -0.000 5.457 0.000) 5.457 15.549 ( -0.000 1.619 0.000) 1.619 15.629 ( 0.000 -5.967 -0.000) 5.967 15.820 ( -0.000 21.441 0.000) 21.441 ======================= Grid point 232 (78/90) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.923 ( -1.384 -0.515 -0.000) 1.476 2.319 ( 0.501 6.378 0.000) 6.397 2.450 ( 7.422 -4.815 0.000) 8.847 2.593 ( -3.535 -4.225 -0.000) 5.509 2.681 ( 0.527 9.030 0.000) 9.045 3.094 ( -8.581 -7.011 -0.000) 11.081 3.193 ( -8.052 -3.525 -0.000) 8.790 3.244 ( -5.020 -3.111 -0.000) 5.906 3.368 ( 0.554 -0.626 0.000) 0.836 3.647 ( 2.291 -10.279 -0.000) 10.531 4.079 ( -6.869 14.448 -0.000) 15.998 4.282 ( -7.367 8.754 -0.000) 11.442 4.328 ( 12.682 -12.167 0.000) 17.575 4.931 ( 13.982 6.478 0.000) 15.410 6.010 ( 0.491 7.307 0.000) 7.324 6.125 ( 1.417 -10.178 -0.000) 10.276 6.588 ( -3.637 6.589 -0.000) 7.526 6.735 ( 3.236 5.272 0.000) 6.186 6.749 ( 1.275 2.791 0.000) 3.069 7.008 ( 6.683 5.118 0.000) 8.417 7.099 ( 0.116 1.641 0.000) 1.645 7.239 ( 0.585 -5.021 -0.000) 5.055 7.251 ( -1.514 1.806 -0.000) 2.357 7.421 ( -5.005 11.676 -0.000) 12.703 7.992 ( -3.139 0.145 -0.000) 3.142 8.091 ( -0.701 -11.305 -0.000) 11.326 8.354 ( 0.375 -0.997 -0.000) 1.065 8.927 ( -0.906 -8.234 -0.000) 8.283 12.698 ( -5.534 -3.129 -0.000) 6.357 13.030 ( 9.847 -7.312 0.000) 12.265 14.555 ( -2.182 4.190 -0.000) 4.725 14.899 ( 1.389 -3.222 0.000) 3.508 15.133 ( -1.453 4.458 0.000) 4.689 15.471 ( -3.509 -0.233 -0.000) 3.517 15.610 ( 4.063 -5.068 0.000) 6.496 16.168 ( -6.661 20.330 0.000) 21.393 ======================= Grid point 234 (79/90) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.850 ( 2.463 -2.463 0.000) 3.483 2.437 ( 0.372 -0.372 0.000) 0.526 2.443 ( -0.259 0.259 -0.000) 0.367 2.550 ( 7.203 -7.203 0.000) 10.187 2.912 ( 0.597 -0.597 0.000) 0.844 2.916 ( -5.458 5.458 -0.000) 7.719 2.942 ( -5.421 5.421 -0.000) 7.667 3.127 ( -4.898 4.898 -0.000) 6.927 3.376 ( -0.090 0.090 -0.000) 0.127 3.579 ( 5.179 -5.179 0.000) 7.324 4.201 ( -15.924 15.924 -0.000) 22.520 4.248 ( -0.037 0.037 -0.000) 0.053 4.343 ( 14.019 -14.019 0.000) 19.826 5.155 ( 2.525 -2.525 0.000) 3.571 6.009 ( 7.039 -7.039 0.000) 9.955 6.113 ( -4.565 4.565 -0.000) 6.456 6.637 ( -4.589 4.589 -0.000) 6.490 6.755 ( -1.179 1.179 -0.000) 1.667 6.842 ( 0.006 -0.006 0.000) 0.009 7.105 ( -0.157 0.157 -0.000) 0.223 7.153 ( 3.161 -3.161 0.000) 4.470 7.236 ( 1.889 -1.889 0.000) 2.672 7.250 ( -1.468 1.468 -0.000) 2.076 7.486 ( -10.033 10.033 -0.000) 14.188 7.807 ( 4.584 -4.584 0.000) 6.483 8.070 ( -1.570 1.570 -0.000) 2.220 8.351 ( 0.620 -0.620 0.000) 0.876 8.824 ( 3.742 -3.742 0.000) 5.292 12.612 ( -0.857 0.857 -0.000) 1.211 13.056 ( 9.035 -9.035 0.000) 12.777 14.575 ( -4.309 4.309 -0.000) 6.094 14.884 ( 2.095 -2.095 0.000) 2.962 15.162 ( -3.008 3.008 -0.000) 4.255 15.443 ( -2.094 2.094 -0.000) 2.961 15.588 ( 5.632 -5.632 0.000) 7.965 16.304 ( -14.665 14.665 -0.000) 20.739 ======================= Grid point 243 (80/90) ======================= q-point: (-0.51 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( 0.000 -6.913 -21.852) 22.919 1.857 ( 0.000 -7.135 -10.669) 12.835 2.461 ( 0.000 0.415 -2.302) 2.339 2.589 ( -0.000 0.885 10.808) 10.844 2.979 ( -0.000 5.278 8.337) 9.867 3.013 ( 0.000 -10.360 5.076) 11.537 3.242 ( 0.000 -5.936 2.257) 6.351 3.321 ( -0.000 2.029 -2.362) 3.114 3.348 ( 0.000 -0.612 -1.038) 1.205 3.501 ( 0.000 -4.050 5.051) 6.474 3.641 ( 0.000 -9.963 -21.125) 23.356 4.546 ( -0.000 7.330 18.446) 19.849 4.781 ( -0.000 13.072 1.393) 13.146 4.856 ( -0.000 6.245 1.408) 6.401 5.890 ( 0.000 -10.731 1.298) 10.809 6.225 ( -0.000 12.295 -2.118) 12.476 6.516 ( 0.000 2.508 -14.521) 14.736 6.808 ( -0.000 5.624 -2.080) 5.996 6.823 ( -0.000 5.770 -6.759) 8.887 7.019 ( -0.000 1.903 3.724) 4.182 7.105 ( 0.000 -4.349 -2.825) 5.186 7.198 ( -0.000 0.130 6.235) 6.236 7.238 ( 0.000 -2.167 -2.213) 3.097 7.615 ( -0.000 9.807 -10.528) 14.388 7.734 ( 0.000 -14.142 -4.686) 14.899 8.165 ( -0.000 4.801 5.405) 7.229 8.389 ( 0.000 -3.326 6.798) 7.568 8.804 ( 0.000 -7.236 5.462) 9.066 12.769 ( 0.000 -3.203 5.054) 5.984 12.845 ( 0.000 -5.878 6.835) 9.015 14.722 ( -0.000 9.293 -0.207) 9.295 14.806 ( 0.000 -3.015 -1.598) 3.412 15.163 ( -0.000 3.929 -5.405) 6.682 15.434 ( 0.000 -5.241 1.213) 5.380 15.472 ( 0.000 -3.295 -4.257) 5.383 16.589 ( -0.000 17.384 -2.316) 17.537 ======================= Grid point 244 (81/90) ======================= q-point: (-0.51 -0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( 0.852 -0.852 -15.358) 15.405 1.852 ( 7.485 -7.485 -21.504) 23.967 2.458 ( -1.767 1.767 4.615) 5.249 2.629 ( 3.615 -3.615 12.815) 13.797 2.848 ( 4.809 -4.809 4.929) 8.399 3.089 ( -2.330 2.330 -1.108) 3.477 3.130 ( -1.535 1.535 4.095) 4.634 3.331 ( -0.975 0.975 -0.591) 1.500 3.364 ( -0.059 0.059 -4.384) 4.385 3.456 ( 1.131 -1.131 2.247) 2.758 3.557 ( 6.973 -6.973 -17.929) 20.462 4.626 ( -1.937 1.937 23.509) 23.668 4.776 ( -12.137 12.137 0.567) 17.174 5.069 ( 1.752 -1.752 0.235) 2.489 5.769 ( 5.925 -5.925 1.596) 8.530 6.363 ( -8.528 8.528 -2.949) 12.416 6.559 ( -0.481 0.481 -14.002) 14.019 6.784 ( -5.546 5.546 -6.714) 10.324 6.978 ( 0.624 -0.624 -2.973) 3.101 7.044 ( 0.872 -0.872 0.455) 1.314 7.117 ( 2.553 -2.553 2.236) 4.247 7.121 ( -0.811 0.811 -0.804) 1.401 7.242 ( 2.424 -2.424 1.643) 3.802 7.533 ( 4.578 -4.578 -4.542) 7.908 7.728 ( -3.932 3.932 -12.737) 13.897 8.216 ( -3.425 3.425 5.880) 7.618 8.357 ( 1.852 -1.852 4.661) 5.346 8.716 ( 4.374 -4.374 9.374) 11.231 12.700 ( -0.363 0.363 6.001) 6.023 12.822 ( 5.594 -5.594 5.497) 9.633 14.768 ( -0.270 0.270 -1.301) 1.356 14.834 ( -6.204 6.204 -1.329) 8.874 15.242 ( -1.614 1.614 -0.976) 2.483 15.348 ( 3.551 -3.551 -5.421) 7.389 15.426 ( 3.011 -3.011 -0.818) 4.336 16.765 ( -9.841 9.841 -2.280) 14.102 ======================= Grid point 252 (82/90) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( 0.000 -0.000 -22.013) 22.013 1.266 ( 0.000 -0.000 -22.013) 22.013 2.588 ( 0.000 -0.000 -41.668) 41.668 2.675 ( 0.000 -0.000 -0.677) 0.677 2.786 ( -0.000 0.000 11.152) 11.152 2.786 ( -0.000 0.000 11.152) 11.152 3.196 ( -0.000 0.000 1.068) 1.068 3.196 ( -0.000 0.000 1.068) 1.068 3.255 ( 0.000 -0.000 -5.888) 5.888 3.593 ( -0.000 0.000 11.227) 11.227 3.593 ( -0.000 0.000 11.227) 11.227 5.036 ( 0.000 -0.000 -0.199) 0.199 5.036 ( 0.000 -0.000 -0.199) 0.199 5.174 ( -0.000 0.000 24.693) 24.693 5.675 ( -0.000 0.000 2.689) 2.689 6.294 ( 0.000 -0.000 -13.449) 13.449 6.585 ( 0.000 -0.000 -0.641) 0.641 6.739 ( 0.000 -0.000 -10.374) 10.374 6.739 ( 0.000 -0.000 -10.374) 10.374 6.940 ( 0.000 -0.000 -4.830) 4.830 7.093 ( 0.000 -0.000 -5.295) 5.295 7.093 ( 0.000 -0.000 -5.295) 5.295 7.304 ( -0.000 0.000 8.659) 8.659 7.336 ( 0.000 -0.000 -2.345) 2.345 7.472 ( 0.000 -0.000 -17.691) 17.691 8.385 ( -0.000 0.000 4.300) 4.300 8.385 ( -0.000 0.000 4.300) 4.300 8.900 ( -0.000 0.000 14.455) 14.455 12.851 ( -0.000 0.000 9.509) 9.509 12.851 ( -0.000 0.000 9.509) 9.509 14.700 ( 0.000 -0.000 -2.339) 2.339 15.107 ( -0.000 0.000 2.949) 2.949 15.145 ( 0.000 -0.000 -8.760) 8.760 15.145 ( 0.000 -0.000 -8.760) 8.760 15.302 ( -0.000 0.000 0.202) 0.202 16.926 ( 0.000 -0.000 -2.479) 2.479 ======================= Grid point 279 (83/90) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.948 ( -0.000 3.686 0.000) 3.686 2.314 ( -0.000 5.303 0.000) 5.303 2.367 ( 0.000 -9.596 -0.000) 9.596 2.630 ( 0.000 -7.470 -0.000) 7.470 2.673 ( -0.000 10.810 0.000) 10.810 3.196 ( 0.000 -13.096 -0.000) 13.096 3.269 ( 0.000 -3.222 -0.000) 3.222 3.294 ( -0.000 0.862 0.000) 0.862 3.358 ( 0.000 -0.504 -0.000) 0.504 3.622 ( 0.000 -11.745 -0.000) 11.745 4.126 ( -0.000 7.201 0.000) 7.201 4.195 ( 0.000 -10.321 -0.000) 10.321 4.452 ( -0.000 18.620 0.000) 18.620 4.716 ( -0.000 6.171 0.000) 6.171 6.008 ( -0.000 8.739 0.000) 8.739 6.112 ( 0.000 -10.187 -0.000) 10.187 6.667 ( -0.000 4.974 0.000) 4.974 6.691 ( -0.000 7.329 0.000) 7.329 6.702 ( -0.000 5.735 0.000) 5.735 6.943 ( -0.000 3.022 0.000) 3.022 7.097 ( -0.000 2.066 0.000) 2.066 7.233 ( 0.000 -5.728 -0.000) 5.728 7.265 ( -0.000 1.281 0.000) 1.281 7.472 ( -0.000 12.725 0.000) 12.725 8.024 ( -0.000 5.085 0.000) 5.085 8.098 ( 0.000 -16.854 -0.000) 16.854 8.349 ( 0.000 -1.390 -0.000) 1.390 8.936 ( 0.000 -9.375 -0.000) 9.375 12.794 ( 0.000 -4.516 -0.000) 4.516 12.892 ( 0.000 -6.046 -0.000) 6.046 14.580 ( -0.000 5.506 0.000) 5.506 14.884 ( 0.000 -3.619 -0.000) 3.619 15.146 ( -0.000 4.457 0.000) 4.457 15.516 ( 0.000 -5.699 -0.000) 5.699 15.558 ( 0.000 -0.804 -0.000) 0.804 16.233 ( -0.000 21.290 0.000) 21.290 ======================= Grid point 281 (84/90) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( -4.588 -3.482 -0.000) 5.759 2.344 ( 12.605 -7.289 0.000) 14.561 2.383 ( 2.179 1.368 0.000) 2.573 2.483 ( -1.265 -5.600 -0.000) 5.741 2.901 ( 0.966 11.450 0.000) 11.490 2.930 ( -1.645 -8.755 -0.000) 8.908 3.129 ( -7.519 -3.027 -0.000) 8.105 3.245 ( -6.384 2.675 -0.000) 6.922 3.373 ( 0.345 0.507 0.000) 0.614 3.501 ( 3.148 -5.106 0.000) 5.998 4.112 ( 9.401 -10.141 0.000) 13.828 4.229 ( 0.912 2.751 0.000) 2.898 4.513 ( -15.833 14.188 -0.000) 21.260 5.039 ( 9.424 4.138 0.000) 10.292 5.909 ( 3.365 -9.867 -0.000) 10.425 6.202 ( -4.181 10.188 -0.000) 11.013 6.715 ( -3.381 6.610 -0.000) 7.425 6.789 ( -2.414 1.564 -0.000) 2.876 6.819 ( 1.799 3.384 0.000) 3.832 7.074 ( 5.451 0.937 0.000) 5.531 7.115 ( -0.828 0.306 -0.000) 0.883 7.164 ( 3.622 -2.167 0.000) 4.221 7.262 ( 0.104 -0.709 -0.000) 0.716 7.657 ( -7.133 12.725 -0.000) 14.588 7.775 ( -0.335 -13.328 -0.000) 13.333 8.095 ( -0.888 2.802 0.000) 2.939 8.334 ( 1.054 -1.111 0.000) 1.532 8.767 ( 2.086 -8.422 -0.000) 8.676 12.652 ( -3.360 -1.586 -0.000) 3.715 12.892 ( 7.993 -7.056 0.000) 10.662 14.666 ( -4.745 7.097 -0.000) 8.537 14.847 ( 1.817 -2.089 0.000) 2.769 15.205 ( -1.504 3.099 -0.000) 3.445 15.450 ( 2.125 -1.811 0.000) 2.792 15.514 ( 0.952 -4.931 -0.000) 5.022 16.528 ( -8.391 16.827 -0.000) 18.803 ======================= Grid point 292 (85/90) ======================= q-point: (-0.46 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( 0.000 -5.267 -20.384) 21.054 1.723 ( 0.000 -5.805 -17.148) 18.104 2.494 ( -0.000 2.940 6.138) 6.806 2.567 ( -0.000 -1.871 13.856) 13.982 2.805 ( 0.000 -10.115 5.171) 11.360 3.092 ( -0.000 5.693 0.791) 5.748 3.176 ( 0.000 -1.772 1.899) 2.598 3.342 ( 0.000 -0.043 -2.600) 2.600 3.350 ( 0.000 0.292 -15.153) 15.155 3.454 ( 0.000 -1.251 4.769) 4.930 3.486 ( 0.000 -5.527 -11.902) 13.123 4.644 ( -0.000 3.118 25.581) 25.770 4.971 ( -0.000 6.708 0.458) 6.723 4.975 ( -0.000 5.529 0.309) 5.538 5.711 ( 0.000 -7.475 1.521) 7.628 6.461 ( -0.000 11.521 -2.085) 11.708 6.553 ( 0.000 1.390 -14.919) 14.984 6.902 ( -0.000 3.594 -5.294) 6.398 6.905 ( -0.000 2.695 -8.474) 8.892 7.037 ( 0.000 -2.644 -2.527) 3.657 7.064 ( -0.000 2.828 6.590) 7.171 7.181 ( 0.000 -3.203 -1.568) 3.566 7.182 ( 0.000 -1.656 4.419) 4.719 7.488 ( 0.000 -10.696 -2.650) 11.020 7.772 ( -0.000 6.145 -16.904) 17.986 8.256 ( -0.000 4.624 5.580) 7.247 8.335 ( 0.000 -2.168 4.108) 4.645 8.669 ( 0.000 -6.538 12.058) 13.717 12.722 ( 0.000 -1.626 5.305) 5.548 12.747 ( 0.000 -3.998 5.983) 7.195 14.762 ( 0.000 -1.597 -2.069) 2.614 14.920 ( -0.000 10.686 0.203) 10.687 15.228 ( -0.000 2.997 -4.181) 5.144 15.347 ( 0.000 -3.851 0.063) 3.852 15.376 ( 0.000 -6.499 -3.734) 7.495 16.862 ( -0.000 10.457 -1.968) 10.640 ======================= Grid point 328 (86/90) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( 0.000 -1.377 -0.000) 1.377 2.170 ( 0.000 -10.760 -0.000) 10.760 2.362 ( -0.000 0.688 0.000) 0.688 2.494 ( 0.000 -6.425 -0.000) 6.425 2.892 ( -0.000 11.025 0.000) 11.025 2.949 ( 0.000 -12.009 -0.000) 12.009 3.202 ( 0.000 -3.341 -0.000) 3.341 3.328 ( -0.000 2.552 0.000) 2.552 3.363 ( -0.000 0.252 0.000) 0.252 3.464 ( 0.000 -4.823 -0.000) 4.823 4.016 ( 0.000 -8.188 -0.000) 8.188 4.219 ( -0.000 2.706 0.000) 2.706 4.767 ( -0.000 13.752 0.000) 13.752 4.844 ( -0.000 7.141 0.000) 7.141 5.878 ( 0.000 -10.894 -0.000) 10.894 6.247 ( -0.000 12.695 0.000) 12.695 6.750 ( -0.000 3.658 0.000) 3.658 6.798 ( -0.000 4.189 0.000) 4.189 6.830 ( -0.000 7.124 0.000) 7.124 6.993 ( -0.000 2.273 0.000) 2.273 7.126 ( -0.000 0.930 0.000) 0.930 7.132 ( 0.000 -4.682 -0.000) 4.682 7.258 ( 0.000 -2.075 -0.000) 2.075 7.730 ( -0.000 14.260 0.000) 14.260 7.783 ( 0.000 -15.752 -0.000) 15.752 8.103 ( -0.000 3.274 0.000) 3.274 8.321 ( 0.000 -1.516 -0.000) 1.516 8.747 ( 0.000 -10.534 -0.000) 10.534 12.719 ( 0.000 -3.271 -0.000) 3.271 12.779 ( 0.000 -5.594 -0.000) 5.594 14.723 ( -0.000 9.277 0.000) 9.277 14.823 ( 0.000 -2.681 -0.000) 2.681 15.219 ( -0.000 3.149 0.000) 3.149 15.417 ( 0.000 -4.541 -0.000) 4.541 15.514 ( 0.000 -3.861 -0.000) 3.861 16.610 ( -0.000 17.614 0.000) 17.614 ======================= Grid point 330 (87/90) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.845 ( -1.767 1.767 -0.000) 2.499 2.161 ( 11.211 -11.211 0.000) 15.855 2.390 ( 1.424 -1.424 0.000) 2.013 2.400 ( 1.763 -1.763 0.000) 2.493 2.800 ( 4.581 -4.581 0.000) 6.478 3.078 ( -2.868 2.868 -0.000) 4.056 3.087 ( -2.384 2.384 -0.000) 3.372 3.315 ( -3.945 3.945 -0.000) 5.579 3.381 ( -0.265 0.265 -0.000) 0.375 3.438 ( 2.007 -2.007 0.000) 2.839 3.954 ( 6.171 -6.171 0.000) 8.728 4.246 ( 0.135 -0.135 0.000) 0.191 4.771 ( -12.290 12.290 -0.000) 17.381 5.066 ( 1.748 -1.748 0.000) 2.472 5.753 ( 5.885 -5.885 0.000) 8.322 6.389 ( -8.474 8.474 -0.000) 11.983 6.796 ( -0.979 0.979 -0.000) 1.385 6.857 ( -6.533 6.533 -0.000) 9.238 6.859 ( -0.745 0.745 -0.000) 1.053 7.053 ( 1.766 -1.766 0.000) 2.498 7.121 ( -0.579 0.579 -0.000) 0.819 7.129 ( 3.256 -3.256 0.000) 4.605 7.227 ( 2.544 -2.544 0.000) 3.597 7.576 ( 6.841 -6.841 0.000) 9.674 7.888 ( -10.699 10.699 -0.000) 15.131 8.136 ( -1.427 1.427 -0.000) 2.018 8.312 ( 1.193 -1.193 0.000) 1.687 8.613 ( 7.261 -7.261 0.000) 10.269 12.642 ( -0.633 0.633 -0.000) 0.895 12.768 ( 5.673 -5.673 0.000) 8.023 14.780 ( -1.948 1.948 -0.000) 2.755 14.848 ( -4.210 4.210 -0.000) 5.954 15.250 ( -1.591 1.591 -0.000) 2.251 15.400 ( 3.796 -3.796 0.000) 5.368 15.434 ( 2.547 -2.547 0.000) 3.603 16.786 ( -9.644 9.644 -0.000) 13.638 ======================= Grid point 342 (88/90) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( 0.000 -0.000 -19.362) 19.362 1.664 ( 0.000 -0.000 -19.362) 19.362 2.546 ( -0.000 0.000 13.787) 13.787 2.546 ( -0.000 0.000 13.787) 13.787 2.681 ( 0.000 -0.000 -0.064) 0.064 3.160 ( -0.000 0.000 2.401) 2.401 3.160 ( -0.000 0.000 2.401) 2.401 3.332 ( 0.000 -0.000 -36.691) 36.691 3.343 ( 0.000 -0.000 -3.203) 3.203 3.443 ( -0.000 0.000 4.503) 4.503 3.443 ( -0.000 0.000 4.503) 4.503 4.673 ( -0.000 0.000 27.944) 27.944 5.035 ( -0.000 0.000 0.178) 0.178 5.035 ( -0.000 0.000 0.178) 0.178 5.633 ( -0.000 0.000 1.595) 1.595 6.567 ( 0.000 -0.000 -15.023) 15.023 6.595 ( 0.000 -0.000 -0.403) 0.403 6.929 ( 0.000 -0.000 -9.108) 9.108 6.929 ( 0.000 -0.000 -9.108) 9.108 7.008 ( 0.000 -0.000 -2.372) 2.372 7.108 ( -0.000 0.000 12.011) 12.011 7.151 ( 0.000 -0.000 -0.599) 0.599 7.151 ( 0.000 -0.000 -0.599) 0.599 7.373 ( 0.000 -0.000 -1.382) 1.382 7.833 ( 0.000 -0.000 -19.976) 19.976 8.313 ( -0.000 0.000 2.914) 2.914 8.313 ( -0.000 0.000 2.914) 2.914 8.592 ( -0.000 0.000 17.847) 17.847 12.707 ( -0.000 0.000 5.429) 5.429 12.707 ( -0.000 0.000 5.429) 5.429 14.746 ( 0.000 -0.000 -2.232) 2.232 15.062 ( -0.000 0.000 1.749) 1.749 15.277 ( 0.000 -0.000 -4.898) 4.898 15.277 ( 0.000 -0.000 -4.898) 4.898 15.290 ( -0.000 0.000 0.816) 0.816 16.965 ( 0.000 -0.000 -1.461) 1.461 ======================= Grid point 380 (89/90) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.924 ( 0.000 -2.042 -0.000) 2.042 1.983 ( 0.000 -7.863 -0.000) 7.863 2.362 ( 0.000 -0.271 -0.000) 0.271 2.395 ( 0.000 -3.719 -0.000) 3.719 2.756 ( 0.000 -7.559 -0.000) 7.559 3.066 ( -0.000 6.702 0.000) 6.702 3.151 ( 0.000 -1.925 -0.000) 1.925 3.367 ( -0.000 0.384 0.000) 0.384 3.379 ( -0.000 2.434 0.000) 2.434 3.416 ( 0.000 -1.096 -0.000) 1.096 3.892 ( 0.000 -4.651 -0.000) 4.651 4.243 ( -0.000 0.217 0.000) 0.217 4.966 ( -0.000 6.999 0.000) 6.999 4.972 ( -0.000 5.666 0.000) 5.666 5.696 ( 0.000 -7.533 -0.000) 7.533 6.481 ( -0.000 10.758 0.000) 10.758 6.803 ( -0.000 1.867 0.000) 1.867 6.860 ( -0.000 2.325 0.000) 2.325 6.959 ( -0.000 6.226 0.000) 6.226 7.028 ( -0.000 1.295 0.000) 1.295 7.062 ( 0.000 -2.569 -0.000) 2.569 7.135 ( -0.000 0.115 0.000) 0.115 7.191 ( 0.000 -4.395 -0.000) 4.395 7.515 ( 0.000 -11.681 -0.000) 11.681 8.009 ( -0.000 14.740 0.000) 14.740 8.149 ( -0.000 1.581 0.000) 1.581 8.295 ( 0.000 -1.073 -0.000) 1.073 8.531 ( 0.000 -12.155 -0.000) 12.155 12.671 ( 0.000 -1.726 -0.000) 1.726 12.689 ( 0.000 -3.507 -0.000) 3.507 14.784 ( 0.000 -1.426 -0.000) 1.426 14.916 ( -0.000 10.194 0.000) 10.194 15.265 ( -0.000 1.629 0.000) 1.629 15.348 ( 0.000 -2.537 -0.000) 2.537 15.413 ( 0.000 -6.368 -0.000) 6.368 16.880 ( -0.000 10.114 0.000) 10.114 ======================= Grid point 431 (90/90) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 3.09e-04 3.09e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.903 ( 0.000 -0.000 -0.000) 0.000 1.903 ( 0.000 -0.000 -0.000) 0.000 2.359 ( -0.000 0.000 0.000) 0.000 2.359 ( -0.000 0.000 0.000) 0.000 2.681 ( 0.000 -0.000 -0.000) 0.000 3.132 ( 0.000 -0.000 -0.000) 0.000 3.132 ( 0.000 -0.000 -0.000) 0.000 3.373 ( 0.000 -0.000 -0.000) 0.000 3.405 ( 0.000 -0.000 -0.000) 0.000 3.405 ( 0.000 -0.000 -0.000) 0.000 3.846 ( 0.000 -0.000 -0.000) 0.000 4.243 ( -0.000 0.000 0.000) 0.000 5.033 ( 0.000 -0.000 -0.000) 0.000 5.033 ( 0.000 -0.000 -0.000) 0.000 5.618 ( 0.000 -0.000 -0.000) 0.000 6.599 ( 0.000 -0.000 -0.000) 0.000 6.821 ( -0.000 0.000 0.000) 0.000 6.883 ( 0.000 -0.000 -0.000) 0.000 7.030 ( 0.000 -0.000 -0.000) 0.000 7.040 ( 0.000 -0.000 -0.000) 0.000 7.040 ( 0.000 -0.000 -0.000) 0.000 7.135 ( 0.000 -0.000 -0.000) 0.000 7.135 ( 0.000 -0.000 -0.000) 0.000 7.386 ( 0.000 -0.000 -0.000) 0.000 8.164 ( 0.000 -0.000 -0.000) 0.000 8.282 ( -0.000 0.000 0.000) 0.000 8.285 ( 0.000 -0.000 -0.000) 0.000 8.285 ( 0.000 -0.000 -0.000) 0.000 12.655 ( 0.000 -0.000 -0.000) 0.000 12.655 ( 0.000 -0.000 -0.000) 0.000 14.770 ( 0.000 -0.000 -0.000) 0.000 15.045 ( 0.000 -0.000 -0.000) 0.000 15.281 ( 0.000 -0.000 -0.000) 0.000 15.324 ( 0.000 -0.000 -0.000) 0.000 15.324 ( 0.000 -0.000 -0.000) 0.000 16.979 ( 0.000 -0.000 -0.000) 0.000 =================== 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 3/29160 10.0 1334.003 1334.003 1288.844 0.000 -0.000 0.000 3/29160 20.0 416.944 416.944 449.908 0.000 -0.000 0.000 3/29160 30.0 166.306 166.306 195.444 0.000 -0.000 0.000 3/29160 40.0 91.034 91.034 109.717 0.000 -0.000 0.000 3/29160 50.0 58.024 58.024 70.551 0.000 -0.000 0.000 3/29160 60.0 40.710 40.710 49.592 0.000 -0.000 0.000 3/29160 70.0 30.601 30.601 37.259 0.000 -0.000 0.000 3/29160 80.0 24.208 24.208 29.447 0.000 -0.000 0.000 3/29160 90.0 19.899 19.899 24.185 0.000 -0.000 0.000 3/29160 100.0 16.840 16.840 20.454 0.000 -0.000 0.000 3/29160 110.0 14.575 14.575 17.695 0.000 -0.000 0.000 3/29160 120.0 12.840 12.840 15.584 0.000 -0.000 0.000 3/29160 130.0 11.473 11.473 13.920 0.000 -0.000 0.000 3/29160 140.0 10.370 10.370 12.578 0.000 -0.000 0.000 3/29160 150.0 9.462 9.462 11.475 0.000 -0.000 0.000 3/29160 160.0 8.703 8.703 10.551 0.000 -0.000 0.000 3/29160 170.0 8.059 8.059 9.768 0.000 -0.000 0.000 3/29160 180.0 7.506 7.506 9.095 0.000 -0.000 0.000 3/29160 190.0 7.026 7.026 8.511 0.000 -0.000 0.000 3/29160 200.0 6.605 6.605 7.999 0.000 -0.000 0.000 3/29160 210.0 6.233 6.233 7.547 0.000 -0.000 0.000 3/29160 220.0 5.902 5.902 7.144 0.000 -0.000 0.000 3/29160 230.0 5.606 5.606 6.784 0.000 -0.000 0.000 3/29160 240.0 5.339 5.339 6.459 0.000 -0.000 0.000 3/29160 250.0 5.097 5.097 6.165 0.000 -0.000 0.000 3/29160 260.0 4.876 4.876 5.897 0.000 -0.000 0.000 3/29160 270.0 4.674 4.674 5.652 0.000 -0.000 0.000 3/29160 280.0 4.489 4.489 5.427 0.000 -0.000 0.000 3/29160 290.0 4.319 4.319 5.220 0.000 -0.000 0.000 3/29160 300.0 4.161 4.161 5.029 0.000 -0.000 0.000 3/29160 310.0 4.015 4.015 4.851 0.000 -0.000 0.000 3/29160 320.0 3.879 3.879 4.686 0.000 -0.000 0.000 3/29160 330.0 3.752 3.752 4.532 0.000 -0.000 0.000 3/29160 340.0 3.633 3.633 4.388 0.000 -0.000 0.000 3/29160 350.0 3.522 3.522 4.253 0.000 -0.000 0.000 3/29160 360.0 3.418 3.418 4.127 0.000 -0.000 0.000 3/29160 370.0 3.319 3.319 4.008 0.000 -0.000 0.000 3/29160 380.0 3.227 3.227 3.895 0.000 -0.000 0.000 3/29160 390.0 3.139 3.139 3.789 0.000 -0.000 0.000 3/29160 400.0 3.056 3.056 3.689 0.000 -0.000 0.000 3/29160 410.0 2.978 2.978 3.594 0.000 -0.000 0.000 3/29160 420.0 2.904 2.904 3.504 0.000 -0.000 0.000 3/29160 430.0 2.833 2.833 3.419 0.000 -0.000 0.000 3/29160 440.0 2.766 2.766 3.337 0.000 -0.000 0.000 3/29160 450.0 2.701 2.701 3.260 0.000 -0.000 0.000 3/29160 460.0 2.640 2.640 3.186 0.000 -0.000 0.000 3/29160 470.0 2.582 2.582 3.115 0.000 -0.000 0.000 3/29160 480.0 2.526 2.526 3.047 0.000 -0.000 0.000 3/29160 490.0 2.473 2.473 2.983 0.000 -0.000 0.000 3/29160 500.0 2.421 2.421 2.921 0.000 -0.000 0.000 3/29160 510.0 2.372 2.372 2.862 0.000 -0.000 0.000 3/29160 520.0 2.325 2.325 2.805 0.000 -0.000 0.000 3/29160 530.0 2.280 2.280 2.750 0.000 -0.000 0.000 3/29160 540.0 2.237 2.237 2.697 0.000 -0.000 0.000 3/29160 550.0 2.195 2.195 2.647 0.000 -0.000 0.000 3/29160 560.0 2.154 2.154 2.598 0.000 -0.000 0.000 3/29160 570.0 2.116 2.116 2.551 0.000 -0.000 0.000 3/29160 580.0 2.078 2.078 2.506 0.000 -0.000 0.000 3/29160 590.0 2.042 2.042 2.462 0.000 -0.000 0.000 3/29160 600.0 2.007 2.007 2.420 0.000 -0.000 0.000 3/29160 610.0 1.974 1.974 2.380 0.000 -0.000 0.000 3/29160 620.0 1.941 1.941 2.340 0.000 -0.000 0.000 3/29160 630.0 1.910 1.910 2.302 0.000 -0.000 0.000 3/29160 640.0 1.879 1.879 2.266 0.000 -0.000 0.000 3/29160 650.0 1.850 1.850 2.230 0.000 -0.000 0.000 3/29160 660.0 1.821 1.821 2.195 0.000 -0.000 0.000 3/29160 670.0 1.793 1.793 2.162 0.000 -0.000 0.000 3/29160 680.0 1.767 1.767 2.130 0.000 -0.000 0.000 3/29160 690.0 1.740 1.740 2.098 0.000 -0.000 0.000 3/29160 700.0 1.715 1.715 2.068 0.000 -0.000 0.000 3/29160 710.0 1.691 1.691 2.038 0.000 -0.000 0.000 3/29160 720.0 1.667 1.667 2.009 0.000 -0.000 0.000 3/29160 730.0 1.644 1.644 1.981 0.000 -0.000 0.000 3/29160 740.0 1.621 1.621 1.954 0.000 -0.000 0.000 3/29160 750.0 1.599 1.599 1.927 0.000 -0.000 0.000 3/29160 760.0 1.578 1.578 1.902 0.000 -0.000 0.000 3/29160 770.0 1.557 1.557 1.877 0.000 -0.000 0.000 3/29160 780.0 1.537 1.537 1.852 0.000 -0.000 0.000 3/29160 790.0 1.517 1.517 1.828 0.000 -0.000 0.000 3/29160 800.0 1.498 1.498 1.805 0.000 -0.000 0.000 3/29160 810.0 1.479 1.479 1.783 0.000 -0.000 0.000 3/29160 820.0 1.461 1.461 1.761 0.000 -0.000 0.000 3/29160 830.0 1.443 1.443 1.739 0.000 -0.000 0.000 3/29160 840.0 1.426 1.426 1.718 0.000 -0.000 0.000 3/29160 850.0 1.409 1.409 1.698 0.000 -0.000 0.000 3/29160 860.0 1.392 1.392 1.678 0.000 -0.000 0.000 3/29160 870.0 1.376 1.376 1.658 0.000 -0.000 0.000 3/29160 880.0 1.360 1.360 1.639 0.000 -0.000 0.000 3/29160 890.0 1.345 1.345 1.620 0.000 -0.000 0.000 3/29160 900.0 1.330 1.330 1.602 0.000 -0.000 0.000 3/29160 910.0 1.315 1.315 1.584 0.000 -0.000 0.000 3/29160 920.0 1.300 1.300 1.567 0.000 -0.000 0.000 3/29160 930.0 1.286 1.286 1.550 0.000 -0.000 0.000 3/29160 940.0 1.272 1.272 1.533 0.000 -0.000 0.000 3/29160 950.0 1.259 1.259 1.517 0.000 -0.000 0.000 3/29160 960.0 1.246 1.246 1.501 0.000 -0.000 0.000 3/29160 970.0 1.233 1.233 1.485 0.000 -0.000 0.000 3/29160 980.0 1.220 1.220 1.470 0.000 -0.000 0.000 3/29160 990.0 1.208 1.208 1.455 0.000 -0.000 0.000 3/29160 1000.0 1.195 1.195 1.441 0.000 -0.000 0.000 3/29160 Thermal conductivity related properties were written into "kappa-m1990.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:09:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|